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_C DATA FIRST_RESID 975 DATA SEQUENCE VERIVSRDIA RGYERIPIPC VNAVDSEPCP SNYKYVSQNC VTSPMNIDRN DATA SEQUENCE ITHLQYCVCI DDCSSSNCMC GQLSMRCWYD KDGRLLPEFN MAEPPLIFEC DATA SEQUENCE NHACSCWRNC RNRVVQNGLR ARLQLYRTRD MGWGVRSLQD IPPGTFVCEY DATA SEQUENCE VGELISDSEA DVREEDSYLF DLDXXXGEVY CIDARFYGNV SRFINHHCEP DATA SEQUENCE NLVPVRVFMA HQDLRFPRIA FFSTRLIEAG EQLGFDYGER FWDIKGKLFS DATA SEQUENCE CRCGSPKCRH S 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 975 V HA 0.000 nan 4.120 nan 0.000 0.244 975 V C 0.000 176.099 176.094 0.008 0.000 1.182 975 V CA 0.000 62.302 62.300 0.003 0.000 1.235 975 V CB 0.000 31.826 31.823 0.004 0.000 1.184 976 E N 4.266 124.472 120.200 0.009 0.000 2.001 976 E HA 0.523 5.147 4.350 0.456 0.000 0.279 976 E C 0.058 176.673 176.600 0.025 0.000 1.045 976 E CA -0.611 55.800 56.400 0.019 0.000 0.833 976 E CB 0.615 30.323 29.700 0.013 0.000 1.077 976 E HN 0.692 nan 8.360 nan 0.000 0.397 977 R N 4.995 125.516 120.500 0.034 0.000 2.340 977 R HA 0.236 4.849 4.340 0.456 0.000 0.300 977 R C -0.293 176.036 176.300 0.049 0.000 1.069 977 R CA -0.436 55.686 56.100 0.036 0.000 0.984 977 R CB 0.599 30.922 30.300 0.038 0.000 1.003 977 R HN 0.584 nan 8.270 nan 0.000 0.459 978 I N 6.782 127.373 120.570 0.035 0.000 2.329 978 I HA 0.003 4.447 4.170 0.456 0.000 0.295 978 I C 1.343 177.478 176.117 0.029 0.000 1.109 978 I CA -0.283 61.036 61.300 0.032 0.000 1.297 978 I CB 1.257 39.266 38.000 0.015 0.000 1.433 978 I HN 0.586 nan 8.210 nan 0.000 0.509 979 V N 1.927 121.866 119.914 0.042 0.000 3.623 979 V HA 0.204 4.597 4.120 0.456 0.000 0.271 979 V C 0.597 176.684 176.094 -0.013 0.000 1.248 979 V CA 0.168 62.485 62.300 0.028 0.000 1.156 979 V CB -0.267 31.595 31.823 0.065 0.000 0.870 979 V HN 0.699 nan 8.190 nan 0.000 0.453 980 S N -1.091 114.597 115.700 -0.020 0.000 2.604 980 S HA 0.579 5.323 4.470 0.456 0.000 0.296 980 S C 0.451 175.028 174.600 -0.037 0.000 1.097 980 S CA 0.190 58.364 58.200 -0.043 0.000 0.883 980 S CB 1.696 64.849 63.200 -0.079 0.000 1.081 980 S HN 0.659 nan 8.310 nan 0.000 0.448 981 R N 1.828 122.305 120.500 -0.038 0.000 2.161 981 R HA 0.340 4.953 4.340 0.456 0.000 0.213 981 R C 0.295 176.568 176.300 -0.046 0.000 1.055 981 R CA 1.598 57.677 56.100 -0.034 0.000 0.996 981 R CB -0.561 29.722 30.300 -0.029 0.000 0.901 981 R HN 0.770 nan 8.270 nan 0.000 0.456 982 D N -1.402 118.957 120.400 -0.068 0.000 2.251 982 D HA 0.035 4.949 4.640 0.456 0.000 0.210 982 D C 0.747 176.957 176.300 -0.150 0.000 1.304 982 D CA -0.267 53.676 54.000 -0.096 0.000 0.912 982 D CB 0.187 40.939 40.800 -0.080 0.000 1.553 982 D HN 0.194 nan 8.370 nan 0.000 0.526 983 I N 0.541 120.998 120.570 -0.189 0.000 2.850 983 I HA 0.062 4.506 4.170 0.456 0.000 0.266 983 I C 1.428 177.219 176.117 -0.544 0.000 1.257 983 I CA 1.076 62.224 61.300 -0.254 0.000 1.465 983 I CB 0.006 37.913 38.000 -0.154 0.000 1.091 983 I HN 0.252 nan 8.210 nan 0.000 0.467 984 A N 1.089 123.541 122.820 -0.612 0.000 2.275 984 A HA 0.201 4.794 4.320 0.456 0.000 0.212 984 A C 1.445 178.920 177.584 -0.181 0.000 1.201 984 A CA -0.211 51.355 52.037 -0.784 0.000 0.843 984 A CB -0.390 18.310 19.000 -0.499 0.000 0.873 984 A HN 0.523 nan 8.150 nan 0.000 0.492 985 R N -1.964 118.468 120.500 -0.114 0.000 3.516 985 R HA -0.238 4.376 4.340 0.456 0.000 0.271 985 R C 1.053 177.391 176.300 0.063 0.000 1.098 985 R CA 0.499 56.608 56.100 0.015 0.000 0.732 985 R CB -2.366 27.985 30.300 0.086 0.000 1.152 985 R HN 1.531 nan 8.270 nan 0.000 0.455 986 G N -1.736 107.066 108.800 0.002 0.000 2.179 986 G HA2 -0.404 3.830 3.960 0.456 0.000 0.260 986 G HA3 -0.404 3.830 3.960 0.456 0.000 0.260 986 G C 0.427 175.290 174.900 -0.063 0.000 0.977 986 G CA 0.520 45.594 45.100 -0.043 0.000 0.641 986 G HN 0.460 nan 8.290 nan 0.000 0.533 987 Y N 1.095 121.386 120.300 -0.016 0.000 2.439 987 Y HA 0.173 4.996 4.550 0.455 0.000 0.292 987 Y C 1.843 177.774 175.900 0.050 0.000 1.130 987 Y CA 1.307 59.428 58.100 0.036 0.000 1.254 987 Y CB 0.279 38.797 38.460 0.097 0.000 1.000 987 Y HN 0.281 nan 8.280 nan 0.000 0.554 988 E N -0.149 120.147 120.200 0.159 0.000 2.280 988 E HA 0.172 4.796 4.350 0.456 0.000 0.264 988 E C 0.873 177.505 176.600 0.054 0.000 1.064 988 E CA -0.347 56.124 56.400 0.117 0.000 0.900 988 E CB 0.668 30.431 29.700 0.105 0.000 1.123 988 E HN 0.259 nan 8.360 nan 0.000 0.418 989 R N 0.205 120.735 120.500 0.050 0.000 2.189 989 R HA 0.116 4.730 4.340 0.456 0.000 0.223 989 R C 0.543 176.851 176.300 0.013 0.000 1.092 989 R CA 0.848 56.964 56.100 0.027 0.000 0.989 989 R CB 0.009 30.329 30.300 0.033 0.000 0.876 989 R HN 0.376 nan 8.270 nan 0.000 0.457 990 I N 1.179 121.758 120.570 0.015 0.000 2.730 990 I HA 0.296 4.740 4.170 0.456 0.000 0.298 990 I C -2.368 173.748 176.117 -0.002 0.000 1.089 990 I CA -2.937 58.365 61.300 0.003 0.000 1.041 990 I CB 2.709 40.710 38.000 0.002 0.000 1.235 990 I HN -0.194 nan 8.210 nan 0.000 0.423 991 P HA 0.282 nan 4.420 nan 0.000 0.274 991 P C -0.813 176.472 177.300 -0.025 0.000 1.231 991 P CA -0.043 63.039 63.100 -0.028 0.000 0.790 991 P CB 1.216 32.898 31.700 -0.031 0.000 0.951 992 I N 2.978 123.521 120.570 -0.044 0.000 2.555 992 I HA 0.250 4.694 4.170 0.456 0.000 0.275 992 I C -2.299 173.794 176.117 -0.041 0.000 1.082 992 I CA -2.614 58.671 61.300 -0.026 0.000 1.167 992 I CB 1.371 39.366 38.000 -0.009 0.000 1.312 992 I HN 0.078 nan 8.210 nan 0.000 0.493 993 P HA -0.007 nan 4.420 nan 0.000 0.271 993 P C -0.693 176.598 177.300 -0.015 0.000 1.233 993 P CA -0.311 62.776 63.100 -0.022 0.000 0.789 993 P CB 0.713 32.410 31.700 -0.005 0.000 0.951 994 C N 2.896 122.185 119.300 -0.018 0.000 2.381 994 C HA 0.670 5.404 4.460 0.456 0.000 0.328 994 C C -0.354 174.676 174.990 0.067 0.000 1.190 994 C CA -0.295 58.718 59.018 -0.008 0.000 1.369 994 C CB -0.595 27.070 27.740 -0.125 0.000 2.029 994 C HN 0.489 nan 8.230 nan 0.000 0.448 995 V N 4.075 124.081 119.914 0.153 0.000 3.113 995 V HA 0.787 5.181 4.120 0.456 0.000 0.316 995 V C -0.894 175.345 176.094 0.242 0.000 1.125 995 V CA -0.502 61.892 62.300 0.157 0.000 1.026 995 V CB 2.109 33.998 31.823 0.110 0.000 1.080 995 V HN 0.871 nan 8.190 nan 0.000 0.444 996 N N 0.846 119.643 118.700 0.162 0.000 2.542 996 N HA 0.644 5.658 4.740 0.456 0.000 0.288 996 N C -0.503 175.040 175.510 0.056 0.000 1.115 996 N CA 0.339 53.459 53.050 0.115 0.000 0.924 996 N CB 2.092 40.656 38.487 0.128 0.000 1.526 996 N HN 1.204 nan 8.380 nan 0.000 0.515 997 A N 2.490 125.331 122.820 0.035 0.000 2.606 997 A HA 0.388 4.981 4.320 0.456 0.000 0.290 997 A C 0.518 178.098 177.584 -0.006 0.000 1.174 997 A CA -0.040 52.006 52.037 0.015 0.000 0.958 997 A CB 0.177 19.186 19.000 0.015 0.000 1.194 997 A HN 0.369 nan 8.150 nan 0.000 0.526 998 V N -0.029 119.865 119.914 -0.032 0.000 2.870 998 V HA 0.165 4.559 4.120 0.456 0.000 0.232 998 V C 0.824 176.885 176.094 -0.055 0.000 1.161 998 V CA 1.397 63.664 62.300 -0.056 0.000 1.204 998 V CB 0.064 31.822 31.823 -0.107 0.000 1.003 998 V HN 0.714 nan 8.190 nan 0.000 0.499 999 D N -1.968 118.390 120.400 -0.070 0.000 2.898 999 D HA 0.249 5.163 4.640 0.456 0.000 0.266 999 D C 0.609 176.900 176.300 -0.015 0.000 1.173 999 D CA 0.046 54.020 54.000 -0.044 0.000 1.078 999 D CB 0.648 41.413 40.800 -0.057 0.000 1.326 999 D HN -0.103 nan 8.370 nan 0.000 0.622 1000 S N -1.160 114.541 115.700 0.001 0.000 2.558 1000 S HA 0.047 4.791 4.470 0.456 0.000 0.217 1000 S C 0.156 174.794 174.600 0.063 0.000 0.975 1000 S CA -0.126 58.092 58.200 0.029 0.000 0.912 1000 S CB -0.330 62.885 63.200 0.025 0.000 0.776 1000 S HN 0.276 nan 8.310 nan 0.000 0.526 1001 E N 3.350 123.592 120.200 0.070 0.000 2.529 1001 E HA 0.056 4.680 4.350 0.456 0.000 0.259 1001 E C -2.047 174.718 176.600 0.275 0.000 0.966 1001 E CA -1.159 55.344 56.400 0.172 0.000 0.937 1001 E CB 0.116 29.923 29.700 0.179 0.000 0.923 1001 E HN 0.259 nan 8.360 nan 0.000 0.468 1002 P HA 0.106 nan 4.420 nan 0.000 0.284 1002 P C -0.015 177.350 177.300 0.108 0.000 1.292 1002 P CA -0.713 62.481 63.100 0.158 0.000 0.800 1002 P CB 0.834 32.581 31.700 0.079 0.000 1.188 1003 C N 1.288 120.549 119.300 -0.064 0.000 2.611 1003 C HA 0.171 4.905 4.460 0.456 0.000 0.416 1003 C C -1.955 172.843 174.990 -0.320 0.000 1.366 1003 C CA -0.728 58.095 59.018 -0.326 0.000 1.761 1003 C CB -1.563 26.045 27.740 -0.220 0.000 2.619 1003 C HN 0.391 nan 8.230 nan 0.000 0.606 1004 P HA 0.129 nan 4.420 nan 0.000 0.268 1004 P C -0.118 177.191 177.300 0.015 0.000 1.204 1004 P CA 0.520 63.481 63.100 -0.232 0.000 0.768 1004 P CB 0.659 32.158 31.700 -0.334 0.000 0.842 1005 S N 0.161 115.888 115.700 0.045 0.000 3.053 1005 S HA 0.036 4.779 4.470 0.456 0.000 0.255 1005 S C 0.499 175.078 174.600 -0.035 0.000 0.976 1005 S CA -0.542 57.631 58.200 -0.045 0.000 1.159 1005 S CB -0.807 62.347 63.200 -0.077 0.000 1.110 1005 S HN 0.432 nan 8.310 nan 0.000 0.633 1006 N N 1.795 120.550 118.700 0.090 0.000 2.466 1006 N HA 0.185 5.199 4.740 0.456 0.000 0.251 1006 N C -0.215 175.334 175.510 0.065 0.000 1.164 1006 N CA -0.386 52.695 53.050 0.051 0.000 0.888 1006 N CB -0.725 37.795 38.487 0.054 0.000 1.177 1006 N HN 0.806 nan 8.380 nan 0.000 0.498 1007 Y N -2.643 117.578 120.300 -0.132 0.000 2.689 1007 Y HA 0.622 5.446 4.550 0.456 0.000 0.333 1007 Y C -1.405 174.401 175.900 -0.156 0.000 1.208 1007 Y CA -1.613 56.365 58.100 -0.204 0.000 1.055 1007 Y CB 0.691 38.973 38.460 -0.296 0.000 1.304 1007 Y HN -0.150 nan 8.280 nan 0.000 0.455 1008 K N 1.732 121.921 120.400 -0.353 0.000 2.293 1008 K HA 0.338 4.932 4.320 0.456 0.000 0.267 1008 K C -2.053 174.480 176.600 -0.112 0.000 1.010 1008 K CA -0.704 55.390 56.287 -0.321 0.000 0.875 1008 K CB 0.435 32.799 32.500 -0.226 0.000 1.106 1008 K HN 0.733 nan 8.250 nan 0.000 0.450 1009 Y N 5.061 125.197 120.300 -0.273 0.000 2.402 1009 Y HA 0.344 5.167 4.550 0.455 0.000 0.333 1009 Y C -0.376 175.482 175.900 -0.070 0.000 1.076 1009 Y CA 0.055 58.147 58.100 -0.013 0.000 1.299 1009 Y CB 0.573 39.019 38.460 -0.023 0.000 1.197 1009 Y HN 0.370 nan 8.280 nan 0.000 0.517 1010 V N 2.484 122.232 119.914 -0.277 0.000 2.789 1010 V HA 0.408 4.802 4.120 0.456 0.000 0.311 1010 V C 0.194 176.109 176.094 -0.298 0.000 1.073 1010 V CA -0.131 62.049 62.300 -0.200 0.000 0.921 1010 V CB 1.439 33.196 31.823 -0.110 0.000 1.009 1010 V HN 0.809 nan 8.190 nan 0.000 0.426 1011 S N 2.061 117.705 115.700 -0.093 0.000 2.501 1011 S HA 0.222 4.966 4.470 0.456 0.000 0.220 1011 S C 0.521 175.112 174.600 -0.016 0.000 0.997 1011 S CA 0.032 58.248 58.200 0.026 0.000 0.919 1011 S CB -0.247 63.082 63.200 0.215 0.000 0.778 1011 S HN 0.873 nan 8.310 nan 0.000 0.523 1012 Q N 0.982 120.756 119.800 -0.044 0.000 2.423 1012 Q HA 0.423 5.037 4.340 0.456 0.000 0.278 1012 Q C -1.154 174.802 176.000 -0.074 0.000 1.097 1012 Q CA -1.060 54.718 55.803 -0.041 0.000 0.809 1012 Q CB 1.112 29.842 28.738 -0.012 0.000 1.391 1012 Q HN 0.174 nan 8.270 nan 0.000 0.428 1013 N N 0.726 119.386 118.700 -0.068 0.000 2.345 1013 N HA 0.050 5.063 4.740 0.456 0.000 0.243 1013 N C -0.200 175.250 175.510 -0.101 0.000 1.246 1013 N CA 0.401 53.406 53.050 -0.075 0.000 0.863 1013 N CB 0.346 38.803 38.487 -0.051 0.000 1.096 1013 N HN 0.640 nan 8.380 nan 0.000 0.446 1014 C N -1.223 117.998 119.300 -0.131 0.000 3.044 1014 C HA 0.887 5.621 4.460 0.456 0.000 0.315 1014 C C -0.086 174.790 174.990 -0.191 0.000 1.320 1014 C CA -0.978 57.926 59.018 -0.189 0.000 1.582 1014 C CB 0.892 28.457 27.740 -0.292 0.000 2.039 1014 C HN 0.530 nan 8.230 nan 0.000 0.466 1015 V N -1.249 118.542 119.914 -0.205 0.000 2.962 1015 V HA 0.879 5.273 4.120 0.456 0.000 0.313 1015 V C 0.206 176.190 176.094 -0.183 0.000 1.099 1015 V CA 0.209 62.412 62.300 -0.161 0.000 0.971 1015 V CB 1.483 33.223 31.823 -0.138 0.000 1.028 1015 V HN 1.245 nan 8.190 nan 0.000 0.430 1016 T N -1.329 113.149 114.554 -0.126 0.000 3.293 1016 T HA 0.625 5.249 4.350 0.456 0.000 0.276 1016 T C 0.221 174.888 174.700 -0.056 0.000 1.003 1016 T CA 0.317 62.352 62.100 -0.109 0.000 0.916 1016 T CB -0.859 67.960 68.868 -0.082 0.000 1.134 1016 T HN 1.791 nan 8.240 nan 0.000 0.530 1017 S N -0.500 115.169 115.700 -0.052 0.000 2.643 1017 S HA 0.641 5.384 4.470 0.456 0.000 0.266 1017 S C -3.473 171.105 174.600 -0.035 0.000 1.130 1017 S CA -1.254 56.930 58.200 -0.026 0.000 0.817 1017 S CB 0.227 63.431 63.200 0.006 0.000 1.107 1017 S HN 0.051 nan 8.310 nan 0.000 0.471 1018 P HA 0.562 nan 4.420 nan 0.000 0.271 1018 P C -1.226 176.055 177.300 -0.031 0.000 1.220 1018 P CA -0.104 62.978 63.100 -0.031 0.000 0.768 1018 P CB 0.278 31.970 31.700 -0.013 0.000 0.848 1019 M N 3.504 123.055 119.600 -0.082 0.000 2.106 1019 M HA 0.236 4.990 4.480 0.456 0.000 0.288 1019 M C -0.263 175.942 176.300 -0.158 0.000 0.941 1019 M CA -0.956 54.266 55.300 -0.130 0.000 0.934 1019 M CB 0.808 33.248 32.600 -0.267 0.000 1.551 1019 M HN 0.138 nan 8.290 nan 0.000 0.437 1020 N N 5.554 124.215 118.700 -0.065 0.000 3.115 1020 N HA 0.046 5.059 4.740 0.456 0.000 0.305 1020 N C -0.633 174.842 175.510 -0.059 0.000 1.305 1020 N CA 0.161 53.188 53.050 -0.037 0.000 1.154 1020 N CB -0.885 37.625 38.487 0.038 0.000 1.454 1020 N HN 0.780 nan 8.380 nan 0.000 0.551 1021 I N 0.253 120.679 120.570 -0.240 0.000 2.668 1021 I HA -0.100 4.344 4.170 0.456 0.000 0.285 1021 I C 0.692 176.729 176.117 -0.133 0.000 1.168 1021 I CA -0.095 61.019 61.300 -0.310 0.000 1.424 1021 I CB 0.187 37.807 38.000 -0.634 0.000 1.377 1021 I HN 0.136 nan 8.210 nan 0.000 0.560 1022 D N 7.170 127.558 120.400 -0.020 0.000 2.363 1022 D HA 0.033 4.947 4.640 0.456 0.000 0.263 1022 D C 0.445 176.770 176.300 0.043 0.000 1.258 1022 D CA 0.372 54.404 54.000 0.054 0.000 0.907 1022 D CB 0.467 41.364 40.800 0.162 0.000 1.107 1022 D HN 0.408 nan 8.370 nan 0.000 0.495 1023 R N 2.820 123.328 120.500 0.014 0.000 2.629 1023 R HA 0.108 4.722 4.340 0.456 0.000 0.386 1023 R C 0.239 176.545 176.300 0.009 0.000 1.071 1023 R CA -0.578 55.546 56.100 0.041 0.000 1.104 1023 R CB 0.208 30.516 30.300 0.014 0.000 1.370 1023 R HN 0.271 nan 8.270 nan 0.000 0.574 1024 N N 2.246 120.900 118.700 -0.077 0.000 2.406 1024 N HA -0.031 4.983 4.740 0.456 0.000 0.265 1024 N C 1.006 176.446 175.510 -0.118 0.000 1.203 1024 N CA 0.211 53.132 53.050 -0.215 0.000 0.945 1024 N CB 0.659 38.745 38.487 -0.668 0.000 1.165 1024 N HN 0.285 nan 8.380 nan 0.000 0.485 1025 I N 3.108 123.659 120.570 -0.032 0.000 2.502 1025 I HA -0.288 4.156 4.170 0.456 0.000 0.258 1025 I C 1.659 177.779 176.117 0.005 0.000 1.172 1025 I CA 1.379 62.686 61.300 0.012 0.000 1.430 1025 I CB 0.034 38.056 38.000 0.035 0.000 1.086 1025 I HN 0.643 nan 8.210 nan 0.000 0.440 1026 T N -3.995 110.548 114.554 -0.018 0.000 3.113 1026 T HA -0.088 4.536 4.350 0.456 0.000 0.256 1026 T C 1.407 176.228 174.700 0.202 0.000 1.131 1026 T CA 0.782 62.923 62.100 0.068 0.000 1.074 1026 T CB -0.647 68.252 68.868 0.052 0.000 0.944 1026 T HN 0.545 nan 8.240 nan 0.000 0.516 1027 H N -0.116 118.990 119.070 0.060 0.000 2.553 1027 H HA 0.385 5.214 4.556 0.455 0.000 0.265 1027 H C 0.250 175.615 175.328 0.062 0.000 0.964 1027 H CA -0.621 55.459 56.048 0.054 0.000 1.156 1027 H CB 0.231 30.024 29.762 0.052 0.000 1.411 1027 H HN 0.283 nan 8.280 nan 0.000 0.558 1028 L N 2.397 123.738 121.223 0.197 0.000 2.380 1028 L HA 0.037 4.651 4.340 0.456 0.000 0.273 1028 L C 0.209 177.178 176.870 0.164 0.000 1.138 1028 L CA -0.306 54.629 54.840 0.160 0.000 0.832 1028 L CB 0.736 42.857 42.059 0.102 0.000 1.124 1028 L HN 0.175 nan 8.230 nan 0.000 0.454 1029 Q N 3.288 123.134 119.800 0.077 0.000 2.259 1029 Q HA 0.378 4.991 4.340 0.456 0.000 0.249 1029 Q C -0.973 175.055 176.000 0.047 0.000 0.914 1029 Q CA -0.144 55.629 55.803 -0.050 0.000 0.904 1029 Q CB 1.831 30.489 28.738 -0.133 0.000 1.213 1029 Q HN 0.497 nan 8.270 nan 0.000 0.428 1030 Y N -1.837 118.447 120.300 -0.026 0.000 2.670 1030 Y HA 0.641 5.458 4.550 0.445 0.000 0.334 1030 Y C -0.621 175.273 175.900 -0.011 0.000 1.185 1030 Y CA -1.714 56.376 58.100 -0.016 0.000 1.053 1030 Y CB 0.405 38.846 38.460 -0.033 0.000 1.298 1030 Y HN 0.692 nan 8.280 nan 0.000 0.459 1031 C N 0.420 119.866 119.300 0.243 0.000 2.407 1031 C HA 0.879 5.613 4.460 0.456 0.000 0.366 1031 C C 0.703 175.839 174.990 0.243 0.000 1.213 1031 C CA -0.077 59.028 59.018 0.144 0.000 2.011 1031 C CB 1.034 28.831 27.740 0.095 0.000 2.306 1031 C HN 1.345 nan 8.230 nan 0.000 0.527 1032 V N -1.799 118.204 119.914 0.147 0.000 2.991 1032 V HA 0.291 4.685 4.120 0.456 0.000 0.355 1032 V C 0.438 176.591 176.094 0.098 0.000 1.384 1032 V CA -0.333 62.053 62.300 0.143 0.000 1.171 1032 V CB -1.832 30.072 31.823 0.135 0.000 1.190 1032 V HN 0.999 nan 8.190 nan 0.000 0.540 1033 C N 1.875 121.231 119.300 0.094 0.000 2.665 1033 C HA 0.290 5.024 4.460 0.456 0.000 0.416 1033 C C 2.087 177.136 174.990 0.099 0.000 1.305 1033 C CA 0.344 59.410 59.018 0.081 0.000 1.903 1033 C CB -0.091 27.697 27.740 0.079 0.000 2.704 1033 C HN 0.825 nan 8.230 nan 0.000 0.629 1034 I N -0.505 120.115 120.570 0.082 0.000 4.018 1034 I HA 0.193 4.637 4.170 0.456 0.000 0.337 1034 I C 0.750 176.912 176.117 0.075 0.000 1.327 1034 I CA 0.057 61.413 61.300 0.093 0.000 1.100 1034 I CB -0.413 37.628 38.000 0.068 0.000 1.025 1034 I HN 0.661 nan 8.210 nan 0.000 0.396 1035 D N 1.933 122.369 120.400 0.060 0.000 2.390 1035 D HA 0.003 4.917 4.640 0.456 0.000 0.279 1035 D C 0.181 176.509 176.300 0.047 0.000 1.193 1035 D CA 0.091 54.110 54.000 0.033 0.000 1.112 1035 D CB -0.235 40.578 40.800 0.022 0.000 1.182 1035 D HN 0.241 nan 8.370 nan 0.000 0.569 1036 D N -1.463 118.957 120.400 0.034 0.000 2.525 1036 D HA 0.101 5.015 4.640 0.456 0.000 0.229 1036 D C -0.055 176.286 176.300 0.067 0.000 1.202 1036 D CA -0.767 53.263 54.000 0.050 0.000 0.828 1036 D CB -1.276 39.538 40.800 0.023 0.000 1.008 1036 D HN 0.427 nan 8.370 nan 0.000 0.493 1037 C N 0.360 119.700 119.300 0.067 0.000 4.209 1037 C HA -0.114 4.619 4.460 0.456 0.000 0.305 1037 C C 1.446 176.464 174.990 0.047 0.000 1.339 1037 C CA 0.570 59.627 59.018 0.064 0.000 2.062 1037 C CB -3.152 24.641 27.740 0.089 0.000 1.307 1037 C HN 0.454 nan 8.230 nan 0.000 0.706 1038 S N -1.014 114.703 115.700 0.029 0.000 2.540 1038 S HA 0.139 4.883 4.470 0.456 0.000 0.222 1038 S C 0.933 175.529 174.600 -0.005 0.000 1.008 1038 S CA 0.569 58.778 58.200 0.014 0.000 0.939 1038 S CB 0.417 63.626 63.200 0.015 0.000 0.865 1038 S HN 0.982 nan 8.310 nan 0.000 0.499 1039 S N 1.611 117.309 115.700 -0.003 0.000 2.669 1039 S HA 0.314 5.057 4.470 0.456 0.000 0.270 1039 S C 1.111 175.694 174.600 -0.027 0.000 1.225 1039 S CA -0.047 58.144 58.200 -0.014 0.000 0.991 1039 S CB 1.228 64.424 63.200 -0.006 0.000 0.987 1039 S HN 0.228 nan 8.310 nan 0.000 0.552 1040 S N 0.491 116.170 115.700 -0.036 0.000 2.603 1040 S HA 0.064 4.808 4.470 0.456 0.000 0.220 1040 S C 0.783 175.359 174.600 -0.040 0.000 0.967 1040 S CA -0.195 57.975 58.200 -0.049 0.000 0.920 1040 S CB -0.666 62.502 63.200 -0.053 0.000 0.773 1040 S HN 0.708 nan 8.310 nan 0.000 0.529 1041 N N 0.984 119.669 118.700 -0.026 0.000 2.422 1041 N HA 0.061 5.075 4.740 0.456 0.000 0.181 1041 N C 0.344 175.842 175.510 -0.020 0.000 1.080 1041 N CA 0.155 53.191 53.050 -0.023 0.000 0.893 1041 N CB -0.212 38.268 38.487 -0.012 0.000 0.973 1041 N HN 0.464 nan 8.380 nan 0.000 0.456 1042 C N 2.407 121.699 119.300 -0.013 0.000 2.667 1042 C HA 0.081 4.815 4.460 0.456 0.000 0.392 1042 C C 2.200 177.178 174.990 -0.020 0.000 1.332 1042 C CA -0.527 58.491 59.018 0.000 0.000 1.594 1042 C CB -1.159 26.591 27.740 0.016 0.000 2.345 1042 C HN 0.294 nan 8.230 nan 0.000 0.594 1043 M N 5.317 124.897 119.600 -0.033 0.000 2.144 1043 M HA -0.094 4.660 4.480 0.456 0.000 0.260 1043 M C 1.985 178.248 176.300 -0.062 0.000 1.067 1043 M CA 2.311 57.568 55.300 -0.072 0.000 1.095 1043 M CB -0.967 31.564 32.600 -0.116 0.000 1.365 1043 M HN 0.814 nan 8.290 nan 0.000 0.406 1044 C N -0.261 119.037 119.300 -0.004 0.000 2.425 1044 C HA 0.007 4.741 4.460 0.456 0.000 0.277 1044 C C 2.726 177.753 174.990 0.062 0.000 1.280 1044 C CA 0.759 59.809 59.018 0.053 0.000 1.744 1044 C CB -2.193 25.620 27.740 0.122 0.000 1.989 1044 C HN 0.765 nan 8.230 nan 0.000 0.491 1045 G N -0.391 108.424 108.800 0.025 0.000 2.403 1045 G HA2 -0.173 4.061 3.960 0.456 0.000 0.216 1045 G HA3 -0.173 4.061 3.960 0.456 0.000 0.216 1045 G C 1.592 176.469 174.900 -0.038 0.000 1.154 1045 G CA 0.379 45.472 45.100 -0.012 0.000 0.784 1045 G HN 0.660 nan 8.290 nan 0.000 0.538 1046 Q N -0.255 119.514 119.800 -0.051 0.000 2.084 1046 Q HA 0.040 4.654 4.340 0.456 0.000 0.202 1046 Q C 2.600 178.562 176.000 -0.063 0.000 0.978 1046 Q CA 0.847 56.611 55.803 -0.065 0.000 0.844 1046 Q CB -0.261 28.431 28.738 -0.078 0.000 0.898 1046 Q HN 0.422 nan 8.270 nan 0.000 0.426 1047 L N 0.152 121.309 121.223 -0.110 0.000 2.191 1047 L HA -0.140 4.474 4.340 0.456 0.000 0.212 1047 L C 1.844 178.725 176.870 0.018 0.000 1.103 1047 L CA 0.717 55.421 54.840 -0.227 0.000 0.769 1047 L CB -0.056 41.637 42.059 -0.610 0.000 0.908 1047 L HN 0.088 nan 8.230 nan 0.000 0.438 1048 S N -1.283 114.517 115.700 0.167 0.000 2.575 1048 S HA 0.189 4.933 4.470 0.456 0.000 0.215 1048 S C 1.201 175.999 174.600 0.331 0.000 0.966 1048 S CA 0.165 58.574 58.200 0.347 0.000 0.911 1048 S CB 0.457 63.864 63.200 0.346 0.000 0.780 1048 S HN 0.367 nan 8.310 nan 0.000 0.514 1049 M N -1.172 118.516 119.600 0.146 0.000 2.935 1049 M HA -0.239 4.515 4.480 0.456 0.000 0.189 1049 M C 0.108 176.352 176.300 -0.093 0.000 0.629 1049 M CA 1.567 56.922 55.300 0.093 0.000 0.725 1049 M CB -0.516 32.253 32.600 0.282 0.000 2.604 1049 M HN 0.558 nan 8.290 nan 0.000 0.281 1050 R N -0.331 120.012 120.500 -0.262 0.000 2.753 1050 R HA 0.583 5.196 4.340 0.456 0.000 0.272 1050 R C -1.030 174.885 176.300 -0.642 0.000 1.034 1050 R CA -0.583 55.223 56.100 -0.490 0.000 0.869 1050 R CB 1.345 31.225 30.300 -0.700 0.000 1.264 1050 R HN 0.295 nan 8.270 nan 0.000 0.481 1051 C N 2.323 121.382 119.300 -0.401 0.000 2.624 1051 C HA 0.317 5.051 4.460 0.456 0.000 0.397 1051 C C 0.252 174.995 174.990 -0.411 0.000 1.331 1051 C CA -0.426 58.426 59.018 -0.278 0.000 1.716 1051 C CB -1.171 26.520 27.740 -0.082 0.000 2.452 1051 C HN 0.860 nan 8.230 nan 0.000 0.586 1052 W N 3.803 124.950 121.300 -0.255 0.000 3.353 1052 W HA 0.263 5.198 4.660 0.458 0.000 0.304 1052 W C 0.066 176.460 176.519 -0.208 0.000 1.273 1052 W CA -0.537 56.681 57.345 -0.212 0.000 1.773 1052 W CB -0.396 28.958 29.460 -0.176 0.000 1.095 1052 W HN 0.614 nan 8.180 nan 0.000 0.676 1053 Y N 1.968 122.349 120.300 0.136 0.000 2.320 1053 Y HA 0.219 5.039 4.550 0.449 0.000 0.334 1053 Y C 0.849 176.792 175.900 0.071 0.000 1.055 1053 Y CA -2.120 56.035 58.100 0.092 0.000 1.143 1053 Y CB 0.240 38.751 38.460 0.085 0.000 1.193 1053 Y HN -0.068 nan 8.280 nan 0.000 0.477 1054 D N 1.345 121.893 120.400 0.246 0.000 2.440 1054 D HA 0.071 4.985 4.640 0.456 0.000 0.269 1054 D C 1.250 177.626 176.300 0.127 0.000 1.249 1054 D CA -0.579 53.511 54.000 0.150 0.000 1.055 1054 D CB 0.595 41.468 40.800 0.122 0.000 1.104 1054 D HN 0.372 nan 8.370 nan 0.000 0.561 1055 K N -0.311 120.140 120.400 0.086 0.000 2.209 1055 K HA -0.167 4.427 4.320 0.456 0.000 0.204 1055 K C 0.120 176.753 176.600 0.055 0.000 1.048 1055 K CA 1.295 57.620 56.287 0.064 0.000 0.940 1055 K CB -0.355 32.172 32.500 0.046 0.000 0.729 1055 K HN 0.374 nan 8.250 nan 0.000 0.451 1056 D N 0.165 120.603 120.400 0.062 0.000 2.340 1056 D HA 0.086 5.000 4.640 0.456 0.000 0.220 1056 D C 0.708 177.036 176.300 0.048 0.000 1.039 1056 D CA 0.940 54.971 54.000 0.052 0.000 0.866 1056 D CB 0.404 41.238 40.800 0.057 0.000 0.913 1056 D HN 0.535 nan 8.370 nan 0.000 0.523 1057 G N 1.416 110.247 108.800 0.052 0.000 2.132 1057 G HA2 -0.281 3.953 3.960 0.456 0.000 0.234 1057 G HA3 -0.281 3.953 3.960 0.456 0.000 0.234 1057 G C 0.302 175.266 174.900 0.106 0.000 0.989 1057 G CA -0.368 44.720 45.100 -0.020 0.000 0.676 1057 G HN 0.252 nan 8.290 nan 0.000 0.522 1058 R N -0.487 120.126 120.500 0.188 0.000 2.536 1058 R HA 0.632 5.246 4.340 0.456 0.000 0.279 1058 R C 0.778 177.228 176.300 0.249 0.000 1.001 1058 R CA -0.851 55.391 56.100 0.236 0.000 1.027 1058 R CB 1.031 31.431 30.300 0.166 0.000 1.096 1058 R HN 0.213 nan 8.270 nan 0.000 0.502 1059 L N 3.290 124.597 121.223 0.140 0.000 2.453 1059 L HA 0.124 4.738 4.340 0.456 0.000 0.272 1059 L C 0.542 177.468 176.870 0.094 0.000 1.182 1059 L CA -0.122 54.695 54.840 -0.040 0.000 0.858 1059 L CB 0.083 41.825 42.059 -0.528 0.000 1.120 1059 L HN 0.346 nan 8.230 nan 0.000 0.474 1060 L N 4.356 125.701 121.223 0.203 0.000 2.483 1060 L HA 0.008 4.622 4.340 0.456 0.000 0.276 1060 L C -1.182 175.826 176.870 0.229 0.000 1.213 1060 L CA -1.249 53.733 54.840 0.237 0.000 0.843 1060 L CB 0.079 42.327 42.059 0.315 0.000 1.107 1060 L HN 0.457 nan 8.230 nan 0.000 0.487 1061 P HA -0.193 nan 4.420 nan 0.000 0.218 1061 P C 0.850 178.251 177.300 0.168 0.000 1.146 1061 P CA 1.079 64.268 63.100 0.148 0.000 0.813 1061 P CB 0.072 31.839 31.700 0.113 0.000 0.778 1062 E N -1.082 119.248 120.200 0.216 0.000 2.476 1062 E HA -0.056 4.568 4.350 0.456 0.000 0.191 1062 E C 0.183 176.911 176.600 0.213 0.000 1.064 1062 E CA -0.394 56.134 56.400 0.214 0.000 0.866 1062 E CB -0.822 29.019 29.700 0.235 0.000 0.952 1062 E HN 0.226 nan 8.360 nan 0.000 0.492 1063 F N 3.280 123.239 119.950 0.015 0.000 2.578 1063 F HA 0.063 4.863 4.527 0.456 0.000 0.376 1063 F C 0.644 176.273 175.800 -0.286 0.000 1.085 1063 F CA -0.510 57.290 58.000 -0.334 0.000 1.260 1063 F CB 0.489 39.297 39.000 -0.320 0.000 1.095 1063 F HN -0.173 nan 8.300 nan 0.000 0.573 1064 N N 6.309 124.450 118.700 -0.932 0.000 2.421 1064 N HA -0.029 4.985 4.740 0.456 0.000 0.260 1064 N C 0.725 175.948 175.510 -0.478 0.000 1.173 1064 N CA 0.092 52.808 53.050 -0.557 0.000 0.960 1064 N CB 0.550 38.732 38.487 -0.509 0.000 1.273 1064 N HN 0.850 nan 8.380 nan 0.000 0.497 1065 M N 3.053 122.589 119.600 -0.107 0.000 2.319 1065 M HA 0.033 4.787 4.480 0.456 0.000 0.265 1065 M C 1.707 178.025 176.300 0.032 0.000 1.068 1065 M CA 0.942 56.283 55.300 0.070 0.000 1.118 1065 M CB 0.040 32.722 32.600 0.137 0.000 1.395 1065 M HN 0.620 nan 8.290 nan 0.000 0.435 1066 A N -0.987 121.822 122.820 -0.019 0.000 2.016 1066 A HA 0.031 4.625 4.320 0.456 0.000 0.217 1066 A C 0.744 178.317 177.584 -0.017 0.000 1.162 1066 A CA 0.923 52.963 52.037 0.005 0.000 0.662 1066 A CB -0.078 18.923 19.000 0.001 0.000 0.812 1066 A HN 0.489 nan 8.150 nan 0.000 0.450 1067 E N 0.045 120.190 120.200 -0.091 0.000 3.117 1067 E HA 0.224 4.848 4.350 0.456 0.000 0.262 1067 E C -2.898 173.573 176.600 -0.215 0.000 1.202 1067 E CA -1.885 54.456 56.400 -0.099 0.000 0.853 1067 E CB 1.291 30.942 29.700 -0.081 0.000 1.426 1067 E HN 0.195 nan 8.360 nan 0.000 0.387 1068 P HA 0.049 nan 4.420 nan 0.000 0.268 1068 P C -2.250 174.906 177.300 -0.239 0.000 1.204 1068 P CA -0.720 62.181 63.100 -0.331 0.000 0.768 1068 P CB 0.157 31.851 31.700 -0.009 0.000 0.842 1069 P HA 0.234 nan 4.420 nan 0.000 0.282 1069 P C -0.612 176.705 177.300 0.030 0.000 1.287 1069 P CA -0.388 62.649 63.100 -0.106 0.000 0.792 1069 P CB 0.902 32.545 31.700 -0.094 0.000 1.163 1070 L N 0.152 121.462 121.223 0.146 0.000 2.395 1070 L HA 0.400 5.014 4.340 0.456 0.000 0.269 1070 L C 0.615 177.622 176.870 0.229 0.000 1.133 1070 L CA -0.570 54.377 54.840 0.177 0.000 0.812 1070 L CB 0.186 42.436 42.059 0.319 0.000 1.125 1070 L HN 0.214 nan 8.230 nan 0.000 0.452 1071 I N 2.155 122.787 120.570 0.102 0.000 2.378 1071 I HA 0.284 4.728 4.170 0.456 0.000 0.291 1071 I C -0.920 175.243 176.117 0.077 0.000 0.992 1071 I CA -0.219 61.182 61.300 0.168 0.000 1.154 1071 I CB 1.513 39.571 38.000 0.097 0.000 1.315 1071 I HN 0.356 nan 8.210 nan 0.000 0.448 1072 F N 5.062 125.142 119.950 0.216 0.000 2.308 1072 F HA 0.342 5.139 4.527 0.450 0.000 0.370 1072 F C 0.723 176.627 175.800 0.173 0.000 1.100 1072 F CA -0.592 57.536 58.000 0.213 0.000 1.108 1072 F CB 0.815 39.909 39.000 0.157 0.000 1.293 1072 F HN 0.414 nan 8.300 nan 0.000 0.478 1073 E N 1.597 121.959 120.200 0.271 0.000 2.345 1073 E HA 0.239 4.863 4.350 0.456 0.000 0.259 1073 E C -0.399 176.332 176.600 0.218 0.000 1.117 1073 E CA -0.721 55.828 56.400 0.247 0.000 0.913 1073 E CB 1.040 30.854 29.700 0.189 0.000 1.057 1073 E HN 0.489 nan 8.360 nan 0.000 0.432 1074 C N 2.106 121.518 119.300 0.186 0.000 2.689 1074 C HA 0.095 4.829 4.460 0.456 0.000 0.409 1074 C C 0.722 175.795 174.990 0.138 0.000 1.293 1074 C CA -0.334 58.778 59.018 0.158 0.000 2.136 1074 C CB -1.007 26.817 27.740 0.140 0.000 2.719 1074 C HN 0.805 nan 8.230 nan 0.000 0.644 1075 N N -0.070 118.701 118.700 0.119 0.000 3.091 1075 N HA 0.335 5.348 4.740 0.456 0.000 0.329 1075 N C 0.598 176.151 175.510 0.072 0.000 1.430 1075 N CA -0.698 52.420 53.050 0.114 0.000 0.755 1075 N CB 0.138 38.665 38.487 0.065 0.000 1.626 1075 N HN 0.744 nan 8.380 nan 0.000 0.614 1076 H N -2.306 116.774 119.070 0.017 0.000 2.546 1076 H HA 0.226 5.054 4.556 0.452 0.000 0.277 1076 H C 0.939 176.226 175.328 -0.068 0.000 1.004 1076 H CA 1.050 57.082 56.048 -0.026 0.000 1.231 1076 H CB -0.430 29.315 29.762 -0.028 0.000 1.382 1076 H HN 0.636 nan 8.280 nan 0.000 0.580 1077 A N 1.052 123.649 122.820 -0.371 0.000 2.081 1077 A HA 0.117 4.711 4.320 0.456 0.000 0.214 1077 A C 1.338 178.686 177.584 -0.393 0.000 1.158 1077 A CA -0.065 51.727 52.037 -0.408 0.000 0.724 1077 A CB -0.349 18.409 19.000 -0.404 0.000 0.826 1077 A HN 0.426 nan 8.150 nan 0.000 0.463 1078 C N -0.113 119.116 119.300 -0.117 0.000 2.700 1078 C HA 0.270 5.004 4.460 0.456 0.000 0.397 1078 C C 2.076 177.045 174.990 -0.035 0.000 1.301 1078 C CA 0.262 59.292 59.018 0.021 0.000 2.219 1078 C CB 0.726 28.527 27.740 0.101 0.000 2.699 1078 C HN 0.554 nan 8.230 nan 0.000 0.669 1079 S N 0.038 115.758 115.700 0.032 0.000 2.496 1079 S HA -0.027 4.717 4.470 0.456 0.000 0.224 1079 S C 1.002 175.629 174.600 0.045 0.000 0.996 1079 S CA 0.226 58.434 58.200 0.013 0.000 0.927 1079 S CB -0.291 62.944 63.200 0.059 0.000 0.774 1079 S HN 0.948 nan 8.310 nan 0.000 0.524 1080 C N 0.624 119.984 119.300 0.099 0.000 2.767 1080 C HA 0.343 5.077 4.460 0.456 0.000 0.353 1080 C C 0.409 175.496 174.990 0.162 0.000 1.376 1080 C CA -1.615 57.513 59.018 0.184 0.000 2.284 1080 C CB -1.069 26.774 27.740 0.171 0.000 2.535 1080 C HN 0.480 nan 8.230 nan 0.000 0.745 1081 W N -0.248 121.071 121.300 0.031 0.000 2.375 1081 W HA 0.576 5.255 4.660 0.031 0.000 0.336 1081 W C 1.660 178.197 176.519 0.030 0.000 1.160 1081 W CA -0.470 56.891 57.345 0.026 0.000 1.266 1081 W CB 0.411 29.884 29.460 0.021 0.000 1.195 1081 W HN 0.723 nan 8.180 nan 0.000 0.599 1082 R N 2.059 122.679 120.500 0.199 0.000 2.249 1082 R HA -0.184 4.430 4.340 0.456 0.000 0.230 1082 R C 1.184 177.571 176.300 0.144 0.000 1.121 1082 R CA 1.860 58.038 56.100 0.130 0.000 0.997 1082 R CB -0.597 29.753 30.300 0.083 0.000 0.867 1082 R HN 0.521 nan 8.270 nan 0.000 0.465 1083 N N -0.446 118.373 118.700 0.199 0.000 2.238 1083 N HA -0.014 5.000 4.740 0.456 0.000 0.222 1083 N C 0.141 175.720 175.510 0.114 0.000 1.133 1083 N CA 0.199 53.328 53.050 0.132 0.000 0.854 1083 N CB -1.028 37.530 38.487 0.118 0.000 1.041 1083 N HN 0.299 nan 8.380 nan 0.000 0.510 1084 C N 0.173 119.558 119.300 0.142 0.000 2.758 1084 C HA 0.257 4.991 4.460 0.456 0.000 0.371 1084 C C 2.136 177.184 174.990 0.097 0.000 1.342 1084 C CA -0.718 58.373 59.018 0.121 0.000 2.257 1084 C CB 0.578 28.404 27.740 0.143 0.000 2.621 1084 C HN 0.561 nan 8.230 nan 0.000 0.730 1085 R N 1.177 121.735 120.500 0.097 0.000 2.152 1085 R HA -0.129 4.485 4.340 0.456 0.000 0.232 1085 R C 0.873 177.273 176.300 0.167 0.000 1.117 1085 R CA 1.895 58.060 56.100 0.109 0.000 0.981 1085 R CB -0.459 29.906 30.300 0.108 0.000 0.870 1085 R HN 0.863 nan 8.270 nan 0.000 0.451 1086 N N 0.986 119.797 118.700 0.185 0.000 2.802 1086 N HA 0.057 5.071 4.740 0.456 0.000 0.288 1086 N C -1.303 174.335 175.510 0.214 0.000 1.268 1086 N CA -0.061 53.156 53.050 0.279 0.000 1.035 1086 N CB 0.096 38.718 38.487 0.225 0.000 1.353 1086 N HN 0.136 nan 8.380 nan 0.000 0.522 1087 R N -0.294 120.251 120.500 0.076 0.000 2.569 1087 R HA 0.325 4.939 4.340 0.456 0.000 0.293 1087 R C -0.549 175.646 176.300 -0.175 0.000 1.186 1087 R CA -0.434 55.662 56.100 -0.007 0.000 0.956 1087 R CB 1.378 31.696 30.300 0.029 0.000 1.196 1087 R HN -0.020 nan 8.270 nan 0.000 0.444 1088 V N 1.019 120.753 119.914 -0.300 0.000 3.658 1088 V HA -0.009 4.385 4.120 0.456 0.000 0.197 1088 V C 1.631 177.504 176.094 -0.368 0.000 1.295 1088 V CA 0.164 62.231 62.300 -0.387 0.000 1.298 1088 V CB 0.238 31.611 31.823 -0.750 0.000 1.347 1088 V HN 0.456 nan 8.190 nan 0.000 0.548 1089 V N 2.310 121.915 119.914 -0.515 0.000 2.380 1089 V HA -0.317 4.077 4.120 0.456 0.000 0.251 1089 V C 2.537 178.373 176.094 -0.429 0.000 1.063 1089 V CA 2.648 64.422 62.300 -0.877 0.000 1.055 1089 V CB -1.073 30.343 31.823 -0.678 0.000 0.657 1089 V HN 0.856 nan 8.190 nan 0.000 0.455 1090 Q N -0.076 119.594 119.800 -0.217 0.000 2.515 1090 Q HA -0.104 4.510 4.340 0.456 0.000 0.212 1090 Q C 1.131 177.099 176.000 -0.054 0.000 0.970 1090 Q CA 1.121 56.864 55.803 -0.100 0.000 0.941 1090 Q CB -0.377 28.335 28.738 -0.043 0.000 0.998 1090 Q HN 0.574 nan 8.270 nan 0.000 0.518 1091 N N 0.810 119.473 118.700 -0.062 0.000 2.280 1091 N HA 0.149 5.163 4.740 0.456 0.000 0.192 1091 N C 0.425 175.972 175.510 0.061 0.000 1.109 1091 N CA 0.977 54.028 53.050 0.001 0.000 0.855 1091 N CB 0.959 39.444 38.487 -0.004 0.000 0.974 1091 N HN 0.448 nan 8.380 nan 0.000 0.482 1092 G N 1.109 109.969 108.800 0.101 0.000 2.855 1092 G HA2 -0.278 3.956 3.960 0.456 0.000 0.352 1092 G HA3 -0.278 3.956 3.960 0.456 0.000 0.352 1092 G C -0.458 174.617 174.900 0.291 0.000 1.415 1092 G CA -0.524 44.699 45.100 0.204 0.000 0.871 1092 G HN 0.312 nan 8.290 nan 0.000 0.543 1093 L N 0.281 121.612 121.223 0.180 0.000 2.499 1093 L HA 0.553 5.167 4.340 0.456 0.000 0.273 1093 L C 1.567 178.454 176.870 0.029 0.000 1.195 1093 L CA 0.647 55.506 54.840 0.032 0.000 0.882 1093 L CB 0.578 42.641 42.059 0.006 0.000 1.133 1093 L HN 0.650 nan 8.230 nan 0.000 0.483 1094 R N 3.733 124.223 120.500 -0.016 0.000 2.513 1094 R HA 0.406 5.020 4.340 0.456 0.000 0.245 1094 R C 0.047 176.334 176.300 -0.023 0.000 0.908 1094 R CA 0.393 56.494 56.100 0.001 0.000 1.023 1094 R CB -0.334 29.982 30.300 0.026 0.000 1.338 1094 R HN 0.678 nan 8.270 nan 0.000 0.575 1095 A N 2.163 124.947 122.820 -0.061 0.000 2.322 1095 A HA 0.443 5.037 4.320 0.456 0.000 0.269 1095 A C 0.043 177.606 177.584 -0.035 0.000 1.094 1095 A CA -0.339 51.665 52.037 -0.054 0.000 0.807 1095 A CB 0.529 19.476 19.000 -0.088 0.000 1.047 1095 A HN -0.050 nan 8.150 nan 0.000 0.487 1096 R N 1.685 122.172 120.500 -0.023 0.000 2.248 1096 R HA 0.349 4.963 4.340 0.456 0.000 0.337 1096 R C -0.819 175.476 176.300 -0.009 0.000 1.106 1096 R CA 0.199 56.292 56.100 -0.013 0.000 0.959 1096 R CB -0.312 29.982 30.300 -0.011 0.000 1.075 1096 R HN 0.641 nan 8.270 nan 0.000 0.480 1097 L N 1.370 122.593 121.223 -0.000 0.000 2.331 1097 L HA 0.528 5.142 4.340 0.456 0.000 0.268 1097 L C 0.170 177.061 176.870 0.035 0.000 1.015 1097 L CA -0.837 54.015 54.840 0.019 0.000 0.807 1097 L CB 1.449 43.524 42.059 0.026 0.000 1.293 1097 L HN 0.354 nan 8.230 nan 0.000 0.451 1098 Q N 1.561 121.403 119.800 0.069 0.000 2.281 1098 Q HA 0.343 4.957 4.340 0.456 0.000 0.263 1098 Q C -1.919 174.181 176.000 0.167 0.000 0.989 1098 Q CA -0.790 55.065 55.803 0.088 0.000 0.852 1098 Q CB 2.663 31.442 28.738 0.068 0.000 1.337 1098 Q HN 0.494 nan 8.270 nan 0.000 0.418 1099 L N 5.515 126.802 121.223 0.106 0.000 2.331 1099 L HA 0.484 5.098 4.340 0.456 0.000 0.278 1099 L C -1.418 175.599 176.870 0.245 0.000 1.106 1099 L CA 0.217 55.100 54.840 0.071 0.000 0.824 1099 L CB 0.320 42.265 42.059 -0.190 0.000 1.142 1099 L HN 0.616 nan 8.230 nan 0.000 0.443 1100 Y N 2.543 122.958 120.300 0.191 0.000 2.615 1100 Y HA 0.727 5.551 4.550 0.456 0.000 0.341 1100 Y C -0.875 175.150 175.900 0.208 0.000 1.089 1100 Y CA -1.595 56.640 58.100 0.224 0.000 1.049 1100 Y CB 0.860 39.371 38.460 0.085 0.000 1.296 1100 Y HN 0.605 nan 8.280 nan 0.000 0.470 1101 R N 2.026 122.461 120.500 -0.109 0.000 2.254 1101 R HA 0.443 5.057 4.340 0.456 0.000 0.318 1101 R C -0.402 175.700 176.300 -0.329 0.000 1.031 1101 R CA 0.114 55.820 56.100 -0.657 0.000 0.905 1101 R CB 0.601 30.418 30.300 -0.806 0.000 1.050 1101 R HN 0.959 nan 8.270 nan 0.000 0.456 1102 T N 0.492 114.791 114.554 -0.426 0.000 2.902 1102 T HA 0.365 4.989 4.350 0.456 0.000 0.280 1102 T C 1.411 176.025 174.700 -0.142 0.000 0.992 1102 T CA -0.068 61.933 62.100 -0.165 0.000 1.015 1102 T CB 1.447 70.214 68.868 -0.168 0.000 1.044 1102 T HN 0.652 nan 8.240 nan 0.000 0.520 1103 R N -0.261 120.206 120.500 -0.054 0.000 2.115 1103 R HA 0.264 4.878 4.340 0.456 0.000 0.226 1103 R C 1.697 177.951 176.300 -0.077 0.000 1.100 1103 R CA 2.009 58.073 56.100 -0.061 0.000 0.980 1103 R CB -1.707 28.580 30.300 -0.023 0.000 0.875 1103 R HN 1.076 nan 8.270 nan 0.000 0.445 1104 D N -1.933 118.423 120.400 -0.072 0.000 2.672 1104 D HA 0.481 5.395 4.640 0.456 0.000 0.287 1104 D C 0.600 176.851 176.300 -0.083 0.000 1.559 1104 D CA 0.104 54.060 54.000 -0.073 0.000 0.796 1104 D CB -0.007 40.766 40.800 -0.045 0.000 1.181 1104 D HN 0.337 nan 8.370 nan 0.000 0.458 1105 M N 0.193 119.733 119.600 -0.100 0.000 2.625 1105 M HA 0.459 5.213 4.480 0.456 0.000 0.396 1105 M C 1.353 177.590 176.300 -0.105 0.000 1.174 1105 M CA 0.412 55.657 55.300 -0.092 0.000 0.898 1105 M CB 1.419 33.986 32.600 -0.055 0.000 1.450 1105 M HN 0.571 nan 8.290 nan 0.000 0.522 1106 G N 1.331 110.035 108.800 -0.159 0.000 2.550 1106 G HA2 -0.287 3.946 3.960 0.456 0.000 0.277 1106 G HA3 -0.287 3.946 3.960 0.456 0.000 0.277 1106 G C -0.837 173.871 174.900 -0.320 0.000 1.190 1106 G CA -0.128 44.855 45.100 -0.195 0.000 0.971 1106 G HN 0.499 nan 8.290 nan 0.000 0.559 1107 W N 0.831 122.094 121.300 -0.062 0.000 2.375 1107 W HA 0.612 5.545 4.660 0.456 0.000 0.336 1107 W C 0.763 177.171 176.519 -0.186 0.000 1.160 1107 W CA 0.553 57.792 57.345 -0.177 0.000 1.266 1107 W CB 1.573 30.924 29.460 -0.182 0.000 1.195 1107 W HN 0.999 nan 8.180 nan 0.000 0.599 1108 G N -0.262 108.427 108.800 -0.185 0.000 2.727 1108 G HA2 0.675 4.909 3.960 0.456 0.000 0.289 1108 G HA3 0.675 4.909 3.960 0.456 0.000 0.289 1108 G C -2.097 172.739 174.900 -0.106 0.000 1.418 1108 G CA -0.856 44.135 45.100 -0.182 0.000 0.818 1108 G HN 0.309 nan 8.290 nan 0.000 0.486 1109 V N 0.152 120.155 119.914 0.149 0.000 2.680 1109 V HA 0.820 5.214 4.120 0.456 0.000 0.309 1109 V C -0.006 176.296 176.094 0.347 0.000 1.052 1109 V CA -0.844 61.612 62.300 0.259 0.000 0.908 1109 V CB 1.626 33.563 31.823 0.189 0.000 1.001 1109 V HN 1.122 nan 8.190 nan 0.000 0.431 1110 R N 1.463 122.143 120.500 0.301 0.000 2.799 1110 R HA 0.793 5.406 4.340 0.456 0.000 0.270 1110 R C -0.844 175.487 176.300 0.052 0.000 1.010 1110 R CA -0.570 55.614 56.100 0.140 0.000 0.916 1110 R CB 1.898 32.186 30.300 -0.019 0.000 1.228 1110 R HN 0.549 nan 8.270 nan 0.000 0.469 1111 S N 0.341 116.045 115.700 0.007 0.000 2.585 1111 S HA 0.360 5.104 4.470 0.456 0.000 0.277 1111 S C 0.546 175.131 174.600 -0.025 0.000 1.241 1111 S CA -0.928 57.267 58.200 -0.008 0.000 1.041 1111 S CB 0.710 63.902 63.200 -0.014 0.000 0.987 1111 S HN 0.602 nan 8.310 nan 0.000 0.512 1112 L N 3.277 124.487 121.223 -0.021 0.000 2.640 1112 L HA 0.295 4.909 4.340 0.456 0.000 0.230 1112 L C 0.603 177.459 176.870 -0.022 0.000 1.123 1112 L CA -0.151 54.674 54.840 -0.026 0.000 0.900 1112 L CB -0.317 41.731 42.059 -0.019 0.000 1.146 1112 L HN 0.702 nan 8.230 nan 0.000 0.484 1113 Q N -2.212 117.577 119.800 -0.019 0.000 2.553 1113 Q HA 0.398 5.011 4.340 0.456 0.000 0.293 1113 Q C -1.529 174.464 176.000 -0.012 0.000 1.038 1113 Q CA -1.029 54.765 55.803 -0.014 0.000 0.777 1113 Q CB 1.439 30.170 28.738 -0.010 0.000 1.487 1113 Q HN -0.191 nan 8.270 nan 0.000 0.426 1114 D N 0.965 121.361 120.400 -0.007 0.000 2.383 1114 D HA 0.327 5.241 4.640 0.456 0.000 0.252 1114 D C -0.812 175.490 176.300 0.003 0.000 1.166 1114 D CA 0.233 54.232 54.000 -0.002 0.000 0.879 1114 D CB 0.632 41.433 40.800 0.002 0.000 1.164 1114 D HN 0.376 nan 8.370 nan 0.000 0.462 1115 I N 4.836 125.409 120.570 0.005 0.000 2.354 1115 I HA 0.262 4.706 4.170 0.456 0.000 0.286 1115 I C -2.162 173.971 176.117 0.027 0.000 1.007 1115 I CA -2.220 59.086 61.300 0.011 0.000 1.167 1115 I CB 1.653 39.654 38.000 0.000 0.000 1.320 1115 I HN 0.082 nan 8.210 nan 0.000 0.458 1116 P HA 0.129 nan 4.420 nan 0.000 0.270 1116 P C -2.498 174.844 177.300 0.070 0.000 1.223 1116 P CA -0.987 62.144 63.100 0.051 0.000 0.785 1116 P CB -0.153 31.580 31.700 0.055 0.000 0.923 1117 P HA 0.083 nan 4.420 nan 0.000 0.269 1117 P C 0.739 178.110 177.300 0.118 0.000 1.209 1117 P CA 1.062 64.217 63.100 0.091 0.000 0.776 1117 P CB 0.103 31.851 31.700 0.080 0.000 0.876 1118 G N 1.051 109.939 108.800 0.146 0.000 2.153 1118 G HA2 -0.205 4.029 3.960 0.456 0.000 0.252 1118 G HA3 -0.205 4.029 3.960 0.456 0.000 0.252 1118 G C 0.116 175.211 174.900 0.326 0.000 0.994 1118 G CA 0.037 45.239 45.100 0.170 0.000 0.698 1118 G HN 0.584 nan 8.290 nan 0.000 0.521 1119 T N 0.749 115.478 114.554 0.291 0.000 2.837 1119 T HA 0.478 5.102 4.350 0.456 0.000 0.285 1119 T C -0.023 174.783 174.700 0.178 0.000 0.984 1119 T CA -0.374 61.879 62.100 0.255 0.000 1.049 1119 T CB 1.368 70.300 68.868 0.107 0.000 0.947 1119 T HN 0.567 nan 8.240 nan 0.000 0.472 1120 F N 4.654 124.520 119.950 -0.140 0.000 2.533 1120 F HA 0.273 5.077 4.527 0.461 0.000 0.378 1120 F C 0.706 176.309 175.800 -0.328 0.000 1.070 1120 F CA -0.450 57.108 58.000 -0.737 0.000 1.172 1120 F CB 0.060 38.694 39.000 -0.611 0.000 1.085 1120 F HN 0.323 nan 8.300 nan 0.000 0.552 1121 V N 4.903 124.303 119.914 -0.857 0.000 2.490 1121 V HA 0.046 4.440 4.120 0.456 0.000 0.238 1121 V C 0.645 176.207 176.094 -0.886 0.000 1.056 1121 V CA 1.226 63.139 62.300 -0.645 0.000 1.075 1121 V CB -0.141 31.520 31.823 -0.270 0.000 0.746 1121 V HN 0.993 nan 8.190 nan 0.000 0.479 1122 C N -1.482 117.324 119.300 -0.824 0.000 3.292 1122 C HA 0.649 5.382 4.460 0.456 0.000 0.338 1122 C C -0.704 174.284 174.990 -0.003 0.000 1.323 1122 C CA -1.175 57.566 59.018 -0.460 0.000 1.232 1122 C CB 1.241 28.904 27.740 -0.128 0.000 1.517 1122 C HN 0.512 nan 8.230 nan 0.000 0.470 1123 E N -0.027 120.258 120.200 0.143 0.000 2.242 1123 E HA 0.409 5.033 4.350 0.456 0.000 0.275 1123 E C -1.619 175.001 176.600 0.033 0.000 1.002 1123 E CA -0.485 55.980 56.400 0.110 0.000 0.841 1123 E CB 1.151 30.913 29.700 0.104 0.000 1.109 1123 E HN 0.731 nan 8.360 nan 0.000 0.394 1124 Y N 4.239 124.390 120.300 -0.248 0.000 2.556 1124 Y HA 0.260 5.083 4.550 0.455 0.000 0.352 1124 Y C -1.037 174.749 175.900 -0.190 0.000 1.006 1124 Y CA -0.252 57.727 58.100 -0.201 0.000 1.277 1124 Y CB 0.327 38.453 38.460 -0.556 0.000 1.136 1124 Y HN 0.189 nan 8.280 nan 0.000 0.523 1125 V N 5.766 125.474 119.914 -0.343 0.000 2.630 1125 V HA 0.894 5.287 4.120 0.456 0.000 0.305 1125 V C 0.393 176.324 176.094 -0.272 0.000 1.046 1125 V CA 0.207 62.365 62.300 -0.237 0.000 0.934 1125 V CB 1.165 32.866 31.823 -0.203 0.000 1.003 1125 V HN 0.948 nan 8.190 nan 0.000 0.451 1126 G N 2.770 111.502 108.800 -0.113 0.000 2.450 1126 G HA2 0.313 4.547 3.960 0.456 0.000 0.273 1126 G HA3 0.313 4.547 3.960 0.456 0.000 0.273 1126 G C -1.308 173.610 174.900 0.029 0.000 1.221 1126 G CA -0.546 44.532 45.100 -0.037 0.000 0.900 1126 G HN 0.582 nan 8.290 nan 0.000 0.483 1127 E N 0.197 120.462 120.200 0.107 0.000 2.152 1127 E HA 0.401 5.025 4.350 0.456 0.000 0.285 1127 E C -0.813 175.852 176.600 0.108 0.000 1.043 1127 E CA -0.623 55.828 56.400 0.085 0.000 0.839 1127 E CB 1.030 30.852 29.700 0.203 0.000 1.069 1127 E HN 0.339 nan 8.360 nan 0.000 0.399 1128 L N 7.672 128.931 121.223 0.060 0.000 2.313 1128 L HA 0.336 4.949 4.340 0.456 0.000 0.282 1128 L C -0.526 176.442 176.870 0.164 0.000 1.092 1128 L CA 0.194 55.105 54.840 0.119 0.000 0.831 1128 L CB 0.265 42.342 42.059 0.029 0.000 1.159 1128 L HN 0.481 nan 8.230 nan 0.000 0.442 1129 I N 1.183 121.910 120.570 0.262 0.000 3.074 1129 I HA 0.706 5.149 4.170 0.456 0.000 0.310 1129 I C -0.165 176.179 176.117 0.379 0.000 1.153 1129 I CA -0.779 60.684 61.300 0.273 0.000 0.993 1129 I CB 2.141 40.254 38.000 0.189 0.000 1.237 1129 I HN 0.587 nan 8.210 nan 0.000 0.443 1130 S N 0.778 116.640 115.700 0.271 0.000 2.614 1130 S HA 0.130 4.874 4.470 0.456 0.000 0.265 1130 S C 0.583 175.145 174.600 -0.063 0.000 1.303 1130 S CA 0.244 58.443 58.200 -0.002 0.000 1.000 1130 S CB 1.473 64.649 63.200 -0.039 0.000 0.935 1130 S HN 0.867 nan 8.310 nan 0.000 0.551 1131 D N 1.194 121.469 120.400 -0.208 0.000 2.123 1131 D HA -0.128 4.786 4.640 0.456 0.000 0.196 1131 D C 1.850 178.119 176.300 -0.052 0.000 0.992 1131 D CA 1.968 55.902 54.000 -0.110 0.000 0.833 1131 D CB -0.382 40.327 40.800 -0.151 0.000 0.954 1131 D HN 0.516 nan 8.370 nan 0.000 0.455 1132 S N -0.490 115.175 115.700 -0.058 0.000 2.399 1132 S HA -0.158 4.586 4.470 0.456 0.000 0.231 1132 S C 1.728 176.333 174.600 0.008 0.000 1.022 1132 S CA 1.180 59.367 58.200 -0.022 0.000 0.983 1132 S CB -0.302 62.885 63.200 -0.022 0.000 0.803 1132 S HN 0.345 nan 8.310 nan 0.000 0.480 1133 E N 2.061 122.276 120.200 0.025 0.000 2.107 1133 E HA 0.055 4.678 4.350 0.456 0.000 0.191 1133 E C 1.956 178.596 176.600 0.067 0.000 0.982 1133 E CA 1.192 57.623 56.400 0.052 0.000 0.809 1133 E CB -0.508 29.238 29.700 0.075 0.000 0.756 1133 E HN 0.365 nan 8.360 nan 0.000 0.459 1134 A N 0.592 123.451 122.820 0.066 0.000 1.933 1134 A HA -0.187 4.407 4.320 0.456 0.000 0.218 1134 A C 2.037 179.654 177.584 0.054 0.000 1.175 1134 A CA 1.836 53.919 52.037 0.077 0.000 0.628 1134 A CB -0.869 18.174 19.000 0.072 0.000 0.814 1134 A HN 0.384 nan 8.150 nan 0.000 0.444 1135 D N -0.588 119.830 120.400 0.030 0.000 2.351 1135 D HA -0.080 4.834 4.640 0.456 0.000 0.216 1135 D C 1.273 177.587 176.300 0.024 0.000 0.968 1135 D CA 1.414 55.425 54.000 0.017 0.000 0.899 1135 D CB 0.022 40.823 40.800 0.002 0.000 0.907 1135 D HN 0.391 nan 8.370 nan 0.000 0.514 1136 V N -2.782 117.155 119.914 0.038 0.000 3.176 1136 V HA 0.437 4.831 4.120 0.456 0.000 0.332 1136 V C 0.248 176.380 176.094 0.064 0.000 1.414 1136 V CA -0.686 61.639 62.300 0.041 0.000 1.133 1136 V CB -0.043 31.801 31.823 0.035 0.000 1.088 1136 V HN -0.124 nan 8.190 nan 0.000 0.473 1137 R N 1.318 121.867 120.500 0.082 0.000 2.265 1137 R HA 0.534 5.147 4.340 0.456 0.000 0.314 1137 R C 1.540 177.901 176.300 0.101 0.000 1.053 1137 R CA 0.714 56.888 56.100 0.123 0.000 0.931 1137 R CB 1.416 31.808 30.300 0.154 0.000 1.024 1137 R HN 0.627 nan 8.270 nan 0.000 0.457 1138 E N 3.030 123.298 120.200 0.114 0.000 2.012 1138 E HA -0.202 4.421 4.350 0.456 0.000 0.197 1138 E C 0.487 177.129 176.600 0.070 0.000 1.007 1138 E CA 1.434 57.884 56.400 0.084 0.000 0.816 1138 E CB -0.219 29.538 29.700 0.095 0.000 0.762 1138 E HN 0.596 nan 8.360 nan 0.000 0.451 1139 E N 1.579 121.831 120.200 0.086 0.000 2.180 1139 E HA 0.188 4.812 4.350 0.456 0.000 0.283 1139 E C -0.470 176.177 176.600 0.079 0.000 1.061 1139 E CA 0.240 56.681 56.400 0.068 0.000 0.861 1139 E CB 1.112 30.850 29.700 0.063 0.000 1.056 1139 E HN 0.484 nan 8.360 nan 0.000 0.407 1140 D N 1.790 122.214 120.400 0.041 0.000 2.479 1140 D HA -0.051 4.863 4.640 0.456 0.000 0.218 1140 D C 0.546 176.855 176.300 0.015 0.000 1.177 1140 D CA 0.260 54.283 54.000 0.038 0.000 0.830 1140 D CB -0.273 40.528 40.800 0.001 0.000 1.014 1140 D HN 0.272 nan 8.370 nan 0.000 0.503 1141 S N -0.721 114.955 115.700 -0.039 0.000 2.603 1141 S HA -0.031 4.713 4.470 0.456 0.000 0.220 1141 S C 0.517 174.945 174.600 -0.287 0.000 0.967 1141 S CA -0.078 58.051 58.200 -0.118 0.000 0.920 1141 S CB -0.674 62.403 63.200 -0.205 0.000 0.773 1141 S HN 0.232 nan 8.310 nan 0.000 0.529 1142 Y N 1.148 121.476 120.300 0.047 0.000 2.696 1142 Y HA 0.532 5.356 4.550 0.456 0.000 0.260 1142 Y C 0.339 176.343 175.900 0.172 0.000 1.165 1142 Y CA -0.855 57.287 58.100 0.070 0.000 1.189 1142 Y CB 0.112 38.548 38.460 -0.040 0.000 1.180 1142 Y HN 0.179 nan 8.280 nan 0.000 0.538 1143 L N -0.074 121.278 121.223 0.215 0.000 2.399 1143 L HA 0.395 5.009 4.340 0.456 0.000 0.265 1143 L C -1.027 175.926 176.870 0.139 0.000 1.089 1143 L CA -0.619 54.341 54.840 0.199 0.000 0.802 1143 L CB 1.326 43.454 42.059 0.115 0.000 1.180 1143 L HN 0.056 nan 8.230 nan 0.000 0.454 1144 F N 0.640 120.578 119.950 -0.019 0.000 2.653 1144 F HA 0.283 5.085 4.527 0.458 0.000 0.327 1144 F C -0.796 174.973 175.800 -0.051 0.000 1.195 1144 F CA -0.968 56.930 58.000 -0.169 0.000 0.993 1144 F CB 1.332 40.027 39.000 -0.508 0.000 1.259 1144 F HN 0.370 nan 8.300 nan 0.000 0.478 1145 D N 6.919 127.255 120.400 -0.107 0.000 2.348 1145 D HA 0.201 5.115 4.640 0.456 0.000 0.253 1145 D C 1.120 177.507 176.300 0.146 0.000 1.161 1145 D CA 0.118 54.130 54.000 0.020 0.000 0.876 1145 D CB 1.870 42.630 40.800 -0.067 0.000 1.160 1145 D HN 0.594 nan 8.370 nan 0.000 0.459 1146 L N 1.502 122.839 121.223 0.189 0.000 2.127 1146 L HA 0.001 4.615 4.340 0.456 0.000 0.203 1146 L C 1.449 178.392 176.870 0.120 0.000 1.080 1146 L CA 0.895 55.848 54.840 0.189 0.000 0.768 1146 L CB -1.048 41.125 42.059 0.190 0.000 0.924 1146 L HN 0.611 nan 8.230 nan 0.000 0.444 1152 E N 1.346 121.515 120.200 -0.052 0.000 1.861 1152 E HA 0.441 5.065 4.350 0.456 0.000 0.263 1152 E C 0.084 176.591 176.600 -0.154 0.000 1.137 1152 E CA -0.399 55.940 56.400 -0.102 0.000 0.944 1152 E CB 0.291 29.986 29.700 -0.008 0.000 1.092 1152 E HN 0.546 nan 8.360 nan 0.000 0.420 1153 V N 1.501 121.262 119.914 -0.256 0.000 2.975 1153 V HA 0.624 5.018 4.120 0.456 0.000 0.318 1153 V C -0.893 174.924 176.094 -0.461 0.000 1.077 1153 V CA -0.686 61.493 62.300 -0.201 0.000 1.000 1153 V CB 1.017 32.791 31.823 -0.082 0.000 1.066 1153 V HN 0.380 nan 8.190 nan 0.000 0.452 1154 Y N -0.090 120.200 120.300 -0.018 0.000 2.605 1154 Y HA 0.825 5.649 4.550 0.458 0.000 0.343 1154 Y C 0.136 176.093 175.900 0.094 0.000 1.036 1154 Y CA -0.584 57.549 58.100 0.055 0.000 1.065 1154 Y CB 2.223 40.736 38.460 0.087 0.000 1.288 1154 Y HN 0.936 nan 8.280 nan 0.000 0.481 1155 C N 1.350 120.826 119.300 0.294 0.000 2.971 1155 C HA 0.659 5.393 4.460 0.456 0.000 0.310 1155 C C -0.634 174.520 174.990 0.273 0.000 1.285 1155 C CA -1.083 58.081 59.018 0.243 0.000 1.593 1155 C CB 1.647 29.492 27.740 0.174 0.000 2.076 1155 C HN 0.584 nan 8.230 nan 0.000 0.472 1156 I N 2.059 122.800 120.570 0.285 0.000 2.355 1156 I HA 0.265 4.709 4.170 0.456 0.000 0.288 1156 I C -0.906 175.408 176.117 0.328 0.000 0.999 1156 I CA 0.261 61.734 61.300 0.288 0.000 1.163 1156 I CB 1.078 39.268 38.000 0.316 0.000 1.316 1156 I HN 0.582 nan 8.210 nan 0.000 0.454 1157 D N 5.588 126.149 120.400 0.267 0.000 2.329 1157 D HA 0.422 5.336 4.640 0.456 0.000 0.232 1157 D C 0.319 176.742 176.300 0.205 0.000 1.088 1157 D CA -0.312 53.846 54.000 0.263 0.000 0.835 1157 D CB 2.023 42.977 40.800 0.257 0.000 1.078 1157 D HN 0.611 nan 8.370 nan 0.000 0.495 1158 A N 4.232 127.150 122.820 0.163 0.000 2.379 1158 A HA 0.079 4.673 4.320 0.456 0.000 0.236 1158 A C 1.812 179.214 177.584 -0.303 0.000 1.272 1158 A CA -0.122 51.868 52.037 -0.078 0.000 0.886 1158 A CB -0.042 18.814 19.000 -0.241 0.000 0.962 1158 A HN 0.445 nan 8.150 nan 0.000 0.504 1159 R N -0.014 120.343 120.500 -0.240 0.000 2.062 1159 R HA -0.040 4.574 4.340 0.456 0.000 0.231 1159 R C 0.978 176.875 176.300 -0.673 0.000 1.136 1159 R CA 2.262 57.980 56.100 -0.637 0.000 0.948 1159 R CB -0.723 29.252 30.300 -0.541 0.000 0.845 1159 R HN 0.430 nan 8.270 nan 0.000 0.430 1160 F N -1.946 117.916 119.950 -0.147 0.000 2.446 1160 F HA 0.249 5.049 4.527 0.456 0.000 0.292 1160 F C 0.101 175.609 175.800 -0.487 0.000 1.096 1160 F CA 0.223 58.050 58.000 -0.289 0.000 1.438 1160 F CB 0.127 38.964 39.000 -0.271 0.000 1.107 1160 F HN -0.121 nan 8.300 nan 0.000 0.546 1161 Y N -0.396 119.974 120.300 0.117 0.000 2.373 1161 Y HA 0.656 5.480 4.550 0.457 0.000 0.336 1161 Y C 0.340 176.190 175.900 -0.084 0.000 0.979 1161 Y CA -1.234 56.887 58.100 0.035 0.000 1.080 1161 Y CB 1.722 40.188 38.460 0.011 0.000 1.190 1161 Y HN -0.045 nan 8.280 nan 0.000 0.446 1162 G N 1.939 110.731 108.800 -0.012 0.000 2.559 1162 G HA2 0.401 4.634 3.960 0.456 0.000 0.291 1162 G HA3 0.401 4.634 3.960 0.456 0.000 0.291 1162 G C -1.669 172.953 174.900 -0.464 0.000 1.424 1162 G CA -1.025 43.912 45.100 -0.272 0.000 0.786 1162 G HN 0.580 nan 8.290 nan 0.000 0.485 1163 N N -1.792 116.559 118.700 -0.582 0.000 3.061 1163 N HA 0.372 5.386 4.740 0.456 0.000 0.346 1163 N C 1.272 176.615 175.510 -0.278 0.000 1.392 1163 N CA 0.022 52.565 53.050 -0.844 0.000 0.762 1163 N CB 0.836 38.990 38.487 -0.555 0.000 1.367 1163 N HN 0.685 nan 8.380 nan 0.000 0.607 1164 V N 0.482 120.465 119.914 0.115 0.000 2.568 1164 V HA -0.191 4.203 4.120 0.456 0.000 0.253 1164 V C 1.862 178.043 176.094 0.144 0.000 1.072 1164 V CA 2.314 64.790 62.300 0.293 0.000 1.084 1164 V CB -1.096 30.899 31.823 0.287 0.000 0.676 1164 V HN 0.677 nan 8.190 nan 0.000 0.469 1165 S N 0.587 116.276 115.700 -0.019 0.000 2.419 1165 S HA -0.208 4.536 4.470 0.456 0.000 0.233 1165 S C 1.843 176.417 174.600 -0.042 0.000 1.016 1165 S CA 1.567 59.764 58.200 -0.006 0.000 0.974 1165 S CB -0.455 62.749 63.200 0.008 0.000 0.786 1165 S HN 0.864 nan 8.310 nan 0.000 0.492 1166 R N 0.247 120.559 120.500 -0.314 0.000 2.241 1166 R HA -0.038 4.575 4.340 0.456 0.000 0.224 1166 R C 0.819 176.979 176.300 -0.233 0.000 1.101 1166 R CA 1.315 57.211 56.100 -0.340 0.000 0.995 1166 R CB -0.581 29.259 30.300 -0.766 0.000 0.870 1166 R HN 0.369 nan 8.270 nan 0.000 0.463 1167 F N 1.227 121.220 119.950 0.071 0.000 2.727 1167 F HA 0.369 5.169 4.527 0.456 0.000 0.302 1167 F C 0.734 176.620 175.800 0.144 0.000 1.097 1167 F CA -0.730 57.336 58.000 0.110 0.000 1.330 1167 F CB 0.272 39.301 39.000 0.048 0.000 1.084 1167 F HN -0.150 nan 8.300 nan 0.000 0.578 1168 I N 1.586 122.345 120.570 0.316 0.000 2.517 1168 I HA -0.008 4.436 4.170 0.456 0.000 0.285 1168 I C 0.271 176.560 176.117 0.288 0.000 1.106 1168 I CA -0.093 61.375 61.300 0.280 0.000 1.402 1168 I CB 0.009 38.167 38.000 0.264 0.000 1.399 1168 I HN 0.024 nan 8.210 nan 0.000 0.535 1169 N N 4.229 123.027 118.700 0.162 0.000 2.445 1169 N HA 0.113 5.127 4.740 0.456 0.000 0.264 1169 N C -0.338 175.049 175.510 -0.205 0.000 1.227 1169 N CA -0.403 52.669 53.050 0.037 0.000 0.963 1169 N CB 0.575 39.071 38.487 0.015 0.000 1.188 1169 N HN 0.532 nan 8.380 nan 0.000 0.491 1170 H N 0.005 118.626 119.070 -0.748 0.000 2.562 1170 H HA 0.208 5.038 4.556 0.456 0.000 0.352 1170 H C -0.765 174.401 175.328 -0.270 0.000 1.125 1170 H CA 0.234 55.710 56.048 -0.955 0.000 1.379 1170 H CB 0.478 29.355 29.762 -1.476 0.000 1.464 1170 H HN 0.396 nan 8.280 nan 0.000 0.563 1171 H N 3.895 122.262 119.070 -1.172 0.000 2.947 1171 H HA 0.171 5.001 4.556 0.457 0.000 0.354 1171 H C -0.106 174.813 175.328 -0.682 0.000 1.085 1171 H CA -0.680 54.966 56.048 -0.671 0.000 1.253 1171 H CB 1.365 30.963 29.762 -0.274 0.000 1.757 1171 H HN 0.846 nan 8.280 nan 0.000 0.523 1172 C N 1.957 121.034 119.300 -0.372 0.000 2.456 1172 C HA 0.060 4.794 4.460 0.456 0.000 0.279 1172 C C 0.787 175.854 174.990 0.128 0.000 1.427 1172 C CA 0.369 59.368 59.018 -0.032 0.000 1.778 1172 C CB -0.413 27.299 27.740 -0.048 0.000 1.842 1172 C HN 0.495 nan 8.230 nan 0.000 0.531 1173 E N 0.808 121.245 120.200 0.394 0.000 3.651 1173 E HA 0.202 4.826 4.350 0.456 0.000 0.220 1173 E C -2.490 174.156 176.600 0.076 0.000 1.222 1173 E CA -1.385 55.150 56.400 0.224 0.000 1.114 1173 E CB 0.409 30.226 29.700 0.195 0.000 1.278 1173 E HN 0.392 nan 8.360 nan 0.000 0.412 1174 P HA -0.020 nan 4.420 nan 0.000 0.265 1174 P C 0.221 177.520 177.300 -0.002 0.000 1.193 1174 P CA 0.035 63.143 63.100 0.013 0.000 0.765 1174 P CB 0.693 32.481 31.700 0.147 0.000 0.823 1175 N N 2.239 120.915 118.700 -0.039 0.000 2.280 1175 N HA 0.108 5.122 4.740 0.456 0.000 0.192 1175 N C 0.085 175.638 175.510 0.072 0.000 1.109 1175 N CA 0.218 53.267 53.050 -0.002 0.000 0.855 1175 N CB -0.018 38.442 38.487 -0.046 0.000 0.974 1175 N HN 0.327 nan 8.380 nan 0.000 0.482 1176 L N -0.160 121.139 121.223 0.127 0.000 2.409 1176 L HA 0.650 5.263 4.340 0.456 0.000 0.262 1176 L C -1.251 175.815 176.870 0.327 0.000 0.992 1176 L CA -1.346 53.617 54.840 0.204 0.000 0.817 1176 L CB 2.700 44.824 42.059 0.107 0.000 1.350 1176 L HN -0.124 nan 8.230 nan 0.000 0.411 1177 V N 3.853 124.006 119.914 0.399 0.000 2.686 1177 V HA 0.632 5.026 4.120 0.456 0.000 0.306 1177 V C -2.471 173.877 176.094 0.423 0.000 1.065 1177 V CA -1.815 60.728 62.300 0.405 0.000 0.894 1177 V CB 2.872 34.882 31.823 0.311 0.000 1.004 1177 V HN 0.544 nan 8.190 nan 0.000 0.424 1178 P HA 0.331 nan 4.420 nan 0.000 0.280 1178 P C -1.091 176.257 177.300 0.080 0.000 1.244 1178 P CA -0.037 63.055 63.100 -0.014 0.000 0.784 1178 P CB 1.687 33.331 31.700 -0.094 0.000 0.913 1179 V N 4.760 124.701 119.914 0.044 0.000 2.656 1179 V HA 0.365 4.759 4.120 0.456 0.000 0.307 1179 V C 0.623 176.698 176.094 -0.033 0.000 1.051 1179 V CA -0.894 61.463 62.300 0.095 0.000 0.893 1179 V CB 2.067 34.017 31.823 0.211 0.000 0.999 1179 V HN 0.464 nan 8.190 nan 0.000 0.426 1180 R N 2.421 122.883 120.500 -0.063 0.000 2.340 1180 R HA 0.674 5.288 4.340 0.456 0.000 0.300 1180 R C -1.039 175.081 176.300 -0.300 0.000 1.069 1180 R CA -0.187 55.788 56.100 -0.207 0.000 0.984 1180 R CB 1.322 31.529 30.300 -0.154 0.000 1.003 1180 R HN 0.523 nan 8.270 nan 0.000 0.459 1181 V N 4.140 123.756 119.914 -0.496 0.000 2.876 1181 V HA 0.492 4.886 4.120 0.456 0.000 0.312 1181 V C -0.976 174.628 176.094 -0.817 0.000 1.085 1181 V CA -0.848 61.168 62.300 -0.473 0.000 0.945 1181 V CB 1.928 33.623 31.823 -0.214 0.000 1.017 1181 V HN 0.510 nan 8.190 nan 0.000 0.428 1182 F N 3.082 122.817 119.950 -0.358 0.000 2.507 1182 F HA 0.723 5.521 4.527 0.452 0.000 0.325 1182 F C 0.514 176.185 175.800 -0.215 0.000 1.116 1182 F CA -0.418 57.353 58.000 -0.380 0.000 0.930 1182 F CB 2.055 40.706 39.000 -0.581 0.000 1.146 1182 F HN 0.406 nan 8.300 nan 0.000 0.447 1183 M N 1.182 120.754 119.600 -0.047 0.000 2.953 1183 M HA 0.322 5.076 4.480 0.456 0.000 0.166 1183 M C 1.880 178.221 176.300 0.068 0.000 2.045 1183 M CA 0.464 55.775 55.300 0.018 0.000 1.492 1183 M CB -0.441 32.143 32.600 -0.027 0.000 1.172 1183 M HN 0.561 nan 8.290 nan 0.000 0.615 1184 A N 0.256 123.111 122.820 0.057 0.000 2.019 1184 A HA -0.077 4.517 4.320 0.456 0.000 0.219 1184 A C 0.594 178.333 177.584 0.260 0.000 1.164 1184 A CA 1.774 53.930 52.037 0.198 0.000 0.644 1184 A CB -1.100 17.985 19.000 0.141 0.000 0.805 1184 A HN 0.754 nan 8.150 nan 0.000 0.449 1185 H N -4.191 115.005 119.070 0.211 0.000 2.946 1185 H HA 0.712 5.543 4.556 0.459 0.000 0.365 1185 H C -0.690 174.789 175.328 0.252 0.000 1.197 1185 H CA -0.933 55.238 56.048 0.205 0.000 1.131 1185 H CB 0.797 30.658 29.762 0.165 0.000 1.849 1185 H HN 0.027 nan 8.280 nan 0.000 0.555 1186 Q N 0.316 120.339 119.800 0.371 0.000 2.182 1186 Q HA 0.131 4.745 4.340 0.456 0.000 0.305 1186 Q C -0.779 175.305 176.000 0.141 0.000 0.880 1186 Q CA -0.400 55.498 55.803 0.158 0.000 1.131 1186 Q CB 0.782 29.607 28.738 0.145 0.000 1.237 1186 Q HN 0.556 nan 8.270 nan 0.000 0.447 1187 D N 1.400 122.117 120.400 0.528 0.000 2.359 1187 D HA 0.037 4.951 4.640 0.456 0.000 0.250 1187 D C 0.905 177.402 176.300 0.327 0.000 1.264 1187 D CA 0.046 54.245 54.000 0.331 0.000 0.911 1187 D CB 0.807 41.785 40.800 0.297 0.000 1.056 1187 D HN 0.355 nan 8.370 nan 0.000 0.499 1188 L N 3.456 124.722 121.223 0.072 0.000 2.447 1188 L HA -0.142 4.472 4.340 0.456 0.000 0.225 1188 L C 2.271 179.248 176.870 0.178 0.000 1.148 1188 L CA 0.759 55.652 54.840 0.089 0.000 0.808 1188 L CB -0.179 41.882 42.059 0.002 0.000 0.928 1188 L HN 0.265 nan 8.230 nan 0.000 0.448 1189 R N -0.522 119.967 120.500 -0.019 0.000 2.193 1189 R HA -0.009 4.605 4.340 0.456 0.000 0.213 1189 R C 0.024 176.014 176.300 -0.516 0.000 1.055 1189 R CA 0.671 56.565 56.100 -0.344 0.000 0.995 1189 R CB 0.107 29.951 30.300 -0.759 0.000 0.893 1189 R HN 0.162 nan 8.270 nan 0.000 0.459 1190 F N 1.795 121.876 119.950 0.218 0.000 2.471 1190 F HA 0.323 5.123 4.527 0.455 0.000 0.318 1190 F C -2.095 173.838 175.800 0.221 0.000 1.308 1190 F CA -3.078 55.026 58.000 0.174 0.000 1.162 1190 F CB 0.714 39.739 39.000 0.042 0.000 1.383 1190 F HN -0.186 nan 8.300 nan 0.000 0.552 1191 P HA 0.222 nan 4.420 nan 0.000 0.274 1191 P C -0.382 176.763 177.300 -0.258 0.000 1.231 1191 P CA -0.378 62.468 63.100 -0.423 0.000 0.790 1191 P CB 1.262 32.721 31.700 -0.403 0.000 0.951 1192 R N 1.568 121.829 120.500 -0.398 0.000 2.428 1192 R HA 0.487 5.101 4.340 0.456 0.000 0.294 1192 R C -0.040 176.076 176.300 -0.306 0.000 1.000 1192 R CA -0.961 54.987 56.100 -0.253 0.000 0.960 1192 R CB 0.843 31.012 30.300 -0.218 0.000 1.076 1192 R HN 0.429 nan 8.270 nan 0.000 0.475 1193 I N 2.642 123.014 120.570 -0.330 0.000 2.301 1193 I HA 0.263 4.707 4.170 0.456 0.000 0.292 1193 I C 0.218 176.053 176.117 -0.471 0.000 1.046 1193 I CA -0.342 60.663 61.300 -0.492 0.000 1.282 1193 I CB 0.800 38.267 38.000 -0.887 0.000 1.409 1193 I HN 0.625 nan 8.210 nan 0.000 0.484 1194 A N 7.319 129.942 122.820 -0.328 0.000 2.303 1194 A HA 0.739 5.333 4.320 0.456 0.000 0.320 1194 A C -0.886 176.618 177.584 -0.134 0.000 1.192 1194 A CA -0.430 51.534 52.037 -0.121 0.000 0.821 1194 A CB 0.456 19.467 19.000 0.018 0.000 1.188 1194 A HN 0.415 nan 8.150 nan 0.000 0.492 1195 F N 1.665 121.615 119.950 0.000 0.000 2.411 1195 F HA 0.584 5.385 4.527 0.457 0.000 0.350 1195 F C -0.224 175.483 175.800 -0.155 0.000 1.114 1195 F CA -0.041 57.937 58.000 -0.036 0.000 1.135 1195 F CB 0.889 39.827 39.000 -0.103 0.000 1.120 1195 F HN 0.450 nan 8.300 nan 0.000 0.495 1196 F N 0.687 120.795 119.950 0.265 0.000 2.546 1196 F HA 0.430 5.229 4.527 0.453 0.000 0.320 1196 F C 0.153 176.032 175.800 0.132 0.000 1.076 1196 F CA -1.038 57.061 58.000 0.165 0.000 0.928 1196 F CB 1.880 40.926 39.000 0.077 0.000 1.189 1196 F HN 0.385 nan 8.300 nan 0.000 0.465 1197 S N -0.734 115.118 115.700 0.252 0.000 2.549 1197 S HA 0.167 4.911 4.470 0.456 0.000 0.279 1197 S C 0.747 175.451 174.600 0.174 0.000 1.321 1197 S CA -0.023 58.276 58.200 0.164 0.000 1.054 1197 S CB 1.027 64.289 63.200 0.104 0.000 0.899 1197 S HN 0.819 nan 8.310 nan 0.000 0.497 1198 T N -0.702 113.937 114.554 0.141 0.000 3.107 1198 T HA 0.279 4.902 4.350 0.456 0.000 0.249 1198 T C 0.438 175.194 174.700 0.093 0.000 1.096 1198 T CA -0.303 61.875 62.100 0.129 0.000 1.012 1198 T CB -0.593 68.351 68.868 0.125 0.000 0.977 1198 T HN 0.995 nan 8.240 nan 0.000 0.527 1199 R N -1.053 119.493 120.500 0.077 0.000 2.789 1199 R HA 0.517 5.131 4.340 0.456 0.000 0.279 1199 R C -1.786 174.542 176.300 0.046 0.000 1.010 1199 R CA -1.210 54.925 56.100 0.057 0.000 0.855 1199 R CB -0.064 30.260 30.300 0.040 0.000 1.312 1199 R HN 0.055 nan 8.270 nan 0.000 0.479 1200 L N 1.659 122.904 121.223 0.036 0.000 2.513 1200 L HA 0.336 4.950 4.340 0.456 0.000 0.272 1200 L C -0.748 176.131 176.870 0.015 0.000 1.187 1200 L CA 0.544 55.401 54.840 0.028 0.000 0.895 1200 L CB 0.196 42.269 42.059 0.023 0.000 1.147 1200 L HN 0.511 nan 8.230 nan 0.000 0.483 1201 I N 5.461 126.038 120.570 0.012 0.000 2.328 1201 I HA 0.244 4.688 4.170 0.456 0.000 0.287 1201 I C 0.164 176.278 176.117 -0.005 0.000 1.012 1201 I CA -0.541 60.759 61.300 -0.000 0.000 1.195 1201 I CB 0.910 38.910 38.000 -0.001 0.000 1.350 1201 I HN 0.647 nan 8.210 nan 0.000 0.464 1202 E N 4.682 124.876 120.200 -0.010 0.000 2.360 1202 E HA 0.312 4.936 4.350 0.456 0.000 0.269 1202 E C 0.205 176.793 176.600 -0.021 0.000 1.022 1202 E CA -0.491 55.901 56.400 -0.013 0.000 0.887 1202 E CB 0.949 30.641 29.700 -0.014 0.000 0.990 1202 E HN 0.703 nan 8.360 nan 0.000 0.426 1203 A N 2.503 125.310 122.820 -0.021 0.000 2.567 1203 A HA 0.296 4.890 4.320 0.456 0.000 0.240 1203 A C 1.368 178.925 177.584 -0.046 0.000 1.053 1203 A CA 0.822 52.841 52.037 -0.030 0.000 0.755 1203 A CB -0.475 18.509 19.000 -0.025 0.000 0.978 1203 A HN 0.881 nan 8.150 nan 0.000 0.507 1204 G N 1.046 109.808 108.800 -0.064 0.000 2.241 1204 G HA2 -0.247 3.987 3.960 0.456 0.000 0.244 1204 G HA3 -0.247 3.987 3.960 0.456 0.000 0.244 1204 G C 0.271 175.101 174.900 -0.116 0.000 0.998 1204 G CA 0.525 45.561 45.100 -0.107 0.000 0.621 1204 G HN 1.136 nan 8.290 nan 0.000 0.519 1205 E N 0.972 121.133 120.200 -0.064 0.000 2.373 1205 E HA 0.409 5.032 4.350 0.456 0.000 0.267 1205 E C 0.509 177.104 176.600 -0.009 0.000 1.032 1205 E CA -0.386 55.990 56.400 -0.039 0.000 0.889 1205 E CB 0.325 30.010 29.700 -0.026 0.000 0.984 1205 E HN 0.438 nan 8.360 nan 0.000 0.425 1206 Q N 3.877 123.701 119.800 0.039 0.000 2.327 1206 Q HA 0.179 4.793 4.340 0.456 0.000 0.254 1206 Q C -0.693 175.358 176.000 0.084 0.000 0.952 1206 Q CA -0.419 55.469 55.803 0.142 0.000 0.884 1206 Q CB 0.690 29.571 28.738 0.237 0.000 1.224 1206 Q HN 0.546 nan 8.270 nan 0.000 0.422 1207 L N 2.304 123.587 121.223 0.100 0.000 2.418 1207 L HA 0.656 5.270 4.340 0.456 0.000 0.265 1207 L C 0.506 177.411 176.870 0.058 0.000 1.143 1207 L CA -0.341 54.529 54.840 0.049 0.000 0.809 1207 L CB 1.144 43.224 42.059 0.034 0.000 1.124 1207 L HN 0.814 nan 8.230 nan 0.000 0.456 1208 G N 1.741 110.565 108.800 0.039 0.000 2.732 1208 G HA2 0.582 4.816 3.960 0.456 0.000 0.296 1208 G HA3 0.582 4.816 3.960 0.456 0.000 0.296 1208 G C -1.648 173.340 174.900 0.147 0.000 1.448 1208 G CA -0.482 44.655 45.100 0.062 0.000 0.911 1208 G HN 0.498 nan 8.290 nan 0.000 0.528 1209 F N -0.168 119.799 119.950 0.027 0.000 2.629 1209 F HA 0.775 5.577 4.527 0.458 0.000 0.316 1209 F C -0.936 174.982 175.800 0.196 0.000 1.081 1209 F CA -1.507 56.570 58.000 0.128 0.000 0.954 1209 F CB 2.084 41.200 39.000 0.193 0.000 1.337 1209 F HN 0.351 nan 8.300 nan 0.000 0.474 1210 D N 1.713 122.351 120.400 0.397 0.000 2.352 1210 D HA 0.083 4.997 4.640 0.456 0.000 0.245 1210 D C 0.588 177.198 176.300 0.515 0.000 1.224 1210 D CA 0.093 54.306 54.000 0.356 0.000 0.879 1210 D CB 0.268 41.282 40.800 0.356 0.000 1.057 1210 D HN 0.545 nan 8.370 nan 0.000 0.491 1211 Y N 3.043 123.465 120.300 0.203 0.000 2.315 1211 Y HA 0.011 4.834 4.550 0.456 0.000 0.288 1211 Y C 1.920 177.836 175.900 0.027 0.000 1.154 1211 Y CA 0.954 58.964 58.100 -0.150 0.000 1.229 1211 Y CB -0.687 37.281 38.460 -0.820 0.000 0.980 1211 Y HN 0.667 nan 8.280 nan 0.000 0.540 1212 G N -0.332 108.692 108.800 0.373 0.000 2.712 1212 G HA2 -0.217 4.017 3.960 0.456 0.000 0.683 1212 G HA3 -0.217 4.017 3.960 0.456 0.000 0.683 1212 G C 0.535 175.613 174.900 0.297 0.000 1.320 1212 G CA -0.127 45.147 45.100 0.289 0.000 0.847 1212 G HN 0.237 nan 8.290 nan 0.000 0.553 1213 E N -0.290 120.044 120.200 0.224 0.000 2.106 1213 E HA -0.124 4.500 4.350 0.456 0.000 0.192 1213 E C 2.520 179.192 176.600 0.120 0.000 0.984 1213 E CA 1.074 57.592 56.400 0.197 0.000 0.806 1213 E CB 0.056 29.846 29.700 0.149 0.000 0.750 1213 E HN 0.512 nan 8.360 nan 0.000 0.458 1214 R N 0.532 121.072 120.500 0.067 0.000 2.081 1214 R HA -0.177 4.437 4.340 0.456 0.000 0.235 1214 R C 2.198 178.475 176.300 -0.039 0.000 1.131 1214 R CA 1.269 57.372 56.100 0.005 0.000 0.960 1214 R CB -0.343 29.945 30.300 -0.018 0.000 0.856 1214 R HN 0.159 nan 8.270 nan 0.000 0.436 1215 F N -0.053 119.787 119.950 -0.184 0.000 2.069 1215 F HA -0.207 4.594 4.527 0.457 0.000 0.298 1215 F C 1.476 177.008 175.800 -0.448 0.000 1.113 1215 F CA 1.908 59.700 58.000 -0.347 0.000 1.214 1215 F CB -0.458 38.279 39.000 -0.438 0.000 0.978 1215 F HN 0.066 nan 8.300 nan 0.000 0.474 1216 W N 0.857 122.087 121.300 -0.116 0.000 2.467 1216 W HA -0.114 4.819 4.660 0.456 0.000 0.275 1216 W C 2.186 178.540 176.519 -0.275 0.000 1.239 1216 W CA 0.709 57.864 57.345 -0.316 0.000 1.266 1216 W CB -0.327 28.835 29.460 -0.498 0.000 1.112 1216 W HN -0.008 nan 8.180 nan 0.000 0.576 1217 D N 0.192 120.594 120.400 0.004 0.000 2.178 1217 D HA -0.127 4.787 4.640 0.456 0.000 0.202 1217 D C 1.991 178.215 176.300 -0.125 0.000 0.974 1217 D CA 1.324 55.309 54.000 -0.026 0.000 0.841 1217 D CB -0.229 40.562 40.800 -0.015 0.000 0.953 1217 D HN 0.237 nan 8.370 nan 0.000 0.478 1218 I N 0.563 120.992 120.570 -0.236 0.000 2.364 1218 I HA -0.126 4.318 4.170 0.456 0.000 0.241 1218 I C 2.123 177.980 176.117 -0.432 0.000 1.082 1218 I CA 0.593 61.712 61.300 -0.302 0.000 1.401 1218 I CB 0.043 37.848 38.000 -0.325 0.000 1.126 1218 I HN -0.212 nan 8.210 nan 0.000 0.429 1219 K N 1.147 121.106 120.400 -0.736 0.000 2.228 1219 K HA 0.058 4.652 4.320 0.456 0.000 0.202 1219 K C 1.966 178.063 176.600 -0.838 0.000 1.051 1219 K CA 0.998 56.694 56.287 -0.984 0.000 0.960 1219 K CB -0.724 30.800 32.500 -1.626 0.000 0.743 1219 K HN 0.359 nan 8.250 nan 0.000 0.458 1220 G N 1.650 110.232 108.800 -0.365 0.000 2.527 1220 G HA2 -0.296 3.938 3.960 0.456 0.000 0.219 1220 G HA3 -0.296 3.938 3.960 0.456 0.000 0.219 1220 G C 1.633 176.441 174.900 -0.154 0.000 1.117 1220 G CA 1.447 46.505 45.100 -0.069 0.000 0.759 1220 G HN 0.463 nan 8.290 nan 0.000 0.556 1221 K N 0.055 120.326 120.400 -0.215 0.000 2.404 1221 K HA 0.577 5.171 4.320 0.456 0.000 0.194 1221 K C 1.847 178.361 176.600 -0.143 0.000 1.023 1221 K CA 0.438 56.639 56.287 -0.142 0.000 1.094 1221 K CB -0.178 32.250 32.500 -0.121 0.000 0.841 1221 K HN 0.406 nan 8.250 nan 0.000 0.523 1222 L N -1.456 119.617 121.223 -0.249 0.000 2.685 1222 L HA 0.428 5.042 4.340 0.456 0.000 0.235 1222 L C -0.046 176.858 176.870 0.057 0.000 1.070 1222 L CA -0.151 54.620 54.840 -0.114 0.000 0.888 1222 L CB 0.517 42.513 42.059 -0.105 0.000 1.203 1222 L HN 0.500 nan 8.230 nan 0.000 0.499 1223 F N -2.464 117.515 119.950 0.048 0.000 2.770 1223 F HA 0.552 5.353 4.527 0.456 0.000 0.313 1223 F C -0.612 175.299 175.800 0.185 0.000 1.154 1223 F CA -1.465 56.589 58.000 0.090 0.000 0.923 1223 F CB 0.508 39.556 39.000 0.080 0.000 1.301 1223 F HN -0.170 nan 8.300 nan 0.000 0.449 1224 S N 0.338 116.292 115.700 0.423 0.000 2.681 1224 S HA 0.586 5.330 4.470 0.456 0.000 0.299 1224 S C -0.418 174.397 174.600 0.358 0.000 1.113 1224 S CA -0.739 57.624 58.200 0.271 0.000 1.013 1224 S CB 1.486 64.741 63.200 0.092 0.000 1.076 1224 S HN 1.275 nan 8.310 nan 0.000 0.534 1225 C N 1.710 121.033 119.300 0.039 0.000 2.653 1225 C HA 0.404 5.138 4.460 0.456 0.000 0.421 1225 C C 1.203 176.236 174.990 0.071 0.000 1.334 1225 C CA -0.232 58.830 59.018 0.073 0.000 1.885 1225 C CB -0.789 26.777 27.740 -0.289 0.000 2.645 1225 C HN 0.995 nan 8.230 nan 0.000 0.601 1226 R N 3.528 124.089 120.500 0.102 0.000 2.662 1226 R HA 0.114 4.728 4.340 0.456 0.000 0.396 1226 R C 1.583 177.873 176.300 -0.016 0.000 1.096 1226 R CA 0.267 56.385 56.100 0.030 0.000 1.081 1226 R CB -0.302 30.018 30.300 0.033 0.000 1.382 1226 R HN 0.998 nan 8.270 nan 0.000 0.580 1227 C N -1.131 118.129 119.300 -0.068 0.000 2.409 1227 C HA 0.082 4.815 4.460 0.456 0.000 0.284 1227 C C 1.631 176.515 174.990 -0.175 0.000 1.354 1227 C CA 0.526 59.421 59.018 -0.205 0.000 1.787 1227 C CB -0.968 26.429 27.740 -0.572 0.000 1.900 1227 C HN 0.691 nan 8.230 nan 0.000 0.520 1228 G N 0.689 109.417 108.800 -0.121 0.000 2.160 1228 G HA2 -0.208 4.026 3.960 0.456 0.000 0.251 1228 G HA3 -0.208 4.026 3.960 0.456 0.000 0.251 1228 G C 0.147 175.011 174.900 -0.059 0.000 1.008 1228 G CA 0.659 45.720 45.100 -0.064 0.000 0.724 1228 G HN 1.211 nan 8.290 nan 0.000 0.514 1229 S N -0.125 115.499 115.700 -0.126 0.000 2.562 1229 S HA 0.599 5.343 4.470 0.456 0.000 0.275 1229 S C -0.197 174.378 174.600 -0.042 0.000 1.281 1229 S CA -0.709 57.457 58.200 -0.056 0.000 1.045 1229 S CB 1.327 64.475 63.200 -0.087 0.000 0.962 1229 S HN 0.016 nan 8.310 nan 0.000 0.503 1230 P HA 0.077 nan 4.420 nan 0.000 0.222 1230 P C 0.621 177.903 177.300 -0.029 0.000 1.147 1230 P CA 1.051 64.141 63.100 -0.017 0.000 0.790 1230 P CB 0.059 31.758 31.700 -0.002 0.000 0.780 1231 K N -0.986 119.398 120.400 -0.027 0.000 2.498 1231 K HA 0.218 4.812 4.320 0.456 0.000 0.207 1231 K C 0.216 176.769 176.600 -0.077 0.000 1.033 1231 K CA -0.287 55.976 56.287 -0.039 0.000 1.138 1231 K CB -1.296 31.197 32.500 -0.012 0.000 0.860 1231 K HN 0.196 nan 8.250 nan 0.000 0.490 1232 C N 1.357 120.595 119.300 -0.103 0.000 2.611 1232 C HA 0.240 4.973 4.460 0.456 0.000 0.416 1232 C C 1.380 176.244 174.990 -0.209 0.000 1.366 1232 C CA 0.197 59.123 59.018 -0.153 0.000 1.761 1232 C CB -0.571 27.080 27.740 -0.149 0.000 2.619 1232 C HN 0.735 nan 8.230 nan 0.000 0.606 1233 R N 2.317 122.614 120.500 -0.339 0.000 2.437 1233 R HA 0.193 4.806 4.340 0.456 0.000 0.257 1233 R C 0.364 176.144 176.300 -0.866 0.000 0.927 1233 R CA 0.068 55.845 56.100 -0.538 0.000 1.078 1233 R CB 0.060 30.014 30.300 -0.577 0.000 1.161 1233 R HN 0.789 nan 8.270 nan 0.000 0.529 1234 H N -0.702 118.127 119.070 -0.402 0.000 2.750 1234 H HA 0.179 5.009 4.556 0.456 0.000 0.252 1234 H C 0.220 175.283 175.328 -0.442 0.000 1.176 1234 H CA -0.193 55.498 56.048 -0.595 0.000 0.987 1234 H CB 0.656 29.578 29.762 -1.401 0.000 1.810 1234 H HN 0.073 nan 8.280 nan 0.000 0.630 1235 S N 0.000 115.575 115.700 -0.209 0.000 2.498 1235 S HA 0.000 4.744 4.470 0.456 0.000 0.327 1235 S CA 0.000 58.128 58.200 -0.120 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