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 2rfi_1_A 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 DLDNKDGEVY 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 0.000 176.105 176.094 0.018 0.000 1.182 975 V CA 0.000 62.306 62.300 0.011 0.000 1.235 975 V CB 0.000 31.828 31.823 0.008 0.000 1.184 976 E N 2.872 123.084 120.200 0.020 0.000 2.290 976 E HA 0.457 4.799 4.350 -0.014 0.000 0.277 976 E C -0.502 176.118 176.600 0.033 0.000 1.035 976 E CA -0.355 56.064 56.400 0.031 0.000 0.873 976 E CB 0.702 30.419 29.700 0.027 0.000 1.029 976 E HN 0.484 nan 8.360 nan 0.000 0.419 977 R N 4.239 124.767 120.500 0.046 0.000 2.494 977 R HA 0.415 4.746 4.340 -0.014 0.000 0.305 977 R C -0.501 175.833 176.300 0.057 0.000 0.959 977 R CA -0.764 55.363 56.100 0.045 0.000 0.864 977 R CB 1.384 31.713 30.300 0.049 0.000 1.159 977 R HN 0.531 nan 8.270 nan 0.000 0.446 978 I N 3.726 124.320 120.570 0.040 0.000 2.322 978 I HA 0.018 4.179 4.170 -0.014 0.000 0.292 978 I C 1.457 177.594 176.117 0.032 0.000 1.060 978 I CA -0.224 61.098 61.300 0.036 0.000 1.309 978 I CB 1.261 39.272 38.000 0.019 0.000 1.415 978 I HN 0.551 nan 8.210 nan 0.000 0.492 979 V N 1.656 121.594 119.914 0.040 0.000 3.650 979 V HA 0.234 4.345 4.120 -0.014 0.000 0.271 979 V C 0.610 176.696 176.094 -0.013 0.000 1.281 979 V CA 0.156 62.472 62.300 0.027 0.000 1.120 979 V CB 0.248 32.110 31.823 0.065 0.000 0.856 979 V HN 0.656 nan 8.190 nan 0.000 0.443 980 S N -0.550 115.134 115.700 -0.027 0.000 2.543 980 S HA 0.480 4.941 4.470 -0.014 0.000 0.273 980 S C 0.322 174.899 174.600 -0.038 0.000 1.152 980 S CA -0.571 57.602 58.200 -0.045 0.000 0.910 980 S CB 2.139 65.292 63.200 -0.078 0.000 1.105 980 S HN 0.317 nan 8.310 nan 0.000 0.465 981 R N 1.591 122.070 120.500 -0.036 0.000 2.096 981 R HA 0.014 4.346 4.340 -0.014 0.000 0.235 981 R C -0.538 175.735 176.300 -0.046 0.000 1.127 981 R CA 1.740 57.820 56.100 -0.034 0.000 0.968 981 R CB 0.142 30.423 30.300 -0.032 0.000 0.861 981 R HN 0.644 nan 8.270 nan 0.000 0.440 982 D N -1.406 118.956 120.400 -0.065 0.000 2.369 982 D HA -0.008 4.623 4.640 -0.014 0.000 0.212 982 D C 0.624 176.845 176.300 -0.132 0.000 1.326 982 D CA -0.315 53.631 54.000 -0.090 0.000 0.933 982 D CB 0.660 41.411 40.800 -0.083 0.000 1.516 982 D HN 0.137 nan 8.370 nan 0.000 0.557 983 I N 0.786 121.263 120.570 -0.154 0.000 2.567 983 I HA 0.067 4.228 4.170 -0.014 0.000 0.257 983 I C 1.460 177.321 176.117 -0.427 0.000 1.184 983 I CA 1.093 62.285 61.300 -0.180 0.000 1.451 983 I CB 0.019 37.988 38.000 -0.053 0.000 1.089 983 I HN 0.251 nan 8.210 nan 0.000 0.441 984 A N 1.063 123.526 122.820 -0.596 0.000 2.251 984 A HA 0.201 4.513 4.320 -0.014 0.000 0.209 984 A C 1.356 178.794 177.584 -0.244 0.000 1.187 984 A CA -0.298 51.202 52.037 -0.895 0.000 0.823 984 A CB -0.457 18.087 19.000 -0.760 0.000 0.846 984 A HN 0.503 nan 8.150 nan 0.000 0.486 985 R N -1.482 118.936 120.500 -0.137 0.000 3.266 985 R HA -0.247 4.084 4.340 -0.014 0.000 0.245 985 R C 1.048 177.367 176.300 0.033 0.000 0.941 985 R CA 0.471 56.564 56.100 -0.011 0.000 0.638 985 R CB -2.340 27.985 30.300 0.042 0.000 1.019 985 R HN 1.482 nan 8.270 nan 0.000 0.462 986 G N -1.685 107.099 108.800 -0.028 0.000 2.159 986 G HA2 -0.379 3.573 3.960 -0.014 0.000 0.256 986 G HA3 -0.379 3.573 3.960 -0.014 0.000 0.256 986 G C 0.324 175.159 174.900 -0.108 0.000 0.977 986 G CA 0.388 45.440 45.100 -0.079 0.000 0.652 986 G HN 0.504 nan 8.290 nan 0.000 0.531 987 Y N 1.068 121.333 120.300 -0.059 0.000 2.544 987 Y HA 0.239 4.781 4.550 -0.014 0.000 0.286 987 Y C 1.672 177.587 175.900 0.025 0.000 1.141 987 Y CA 1.113 59.212 58.100 -0.000 0.000 1.299 987 Y CB 0.388 38.879 38.460 0.052 0.000 1.030 987 Y HN 0.295 nan 8.280 nan 0.000 0.543 988 E N -0.538 119.733 120.200 0.117 0.000 2.243 988 E HA 0.268 4.609 4.350 -0.014 0.000 0.260 988 E C 0.635 177.258 176.600 0.039 0.000 0.985 988 E CA -0.580 55.876 56.400 0.094 0.000 0.858 988 E CB 0.892 30.645 29.700 0.089 0.000 1.210 988 E HN 0.188 nan 8.360 nan 0.000 0.411 989 R N 0.114 120.638 120.500 0.040 0.000 2.148 989 R HA 0.046 4.378 4.340 -0.014 0.000 0.227 989 R C 1.085 177.389 176.300 0.006 0.000 1.103 989 R CA 1.017 57.129 56.100 0.020 0.000 0.983 989 R CB -0.437 29.880 30.300 0.028 0.000 0.874 989 R HN 0.445 nan 8.270 nan 0.000 0.451 990 I N -2.916 117.657 120.570 0.006 0.000 3.042 990 I HA 0.534 4.695 4.170 -0.014 0.000 0.310 990 I C -2.696 173.413 176.117 -0.014 0.000 1.117 990 I CA -3.332 57.965 61.300 -0.005 0.000 1.003 990 I CB 2.149 40.147 38.000 -0.004 0.000 1.228 990 I HN -0.298 nan 8.210 nan 0.000 0.443 991 P HA 0.305 nan 4.420 nan 0.000 0.272 991 P C -0.776 176.506 177.300 -0.030 0.000 1.223 991 P CA 0.138 63.217 63.100 -0.036 0.000 0.784 991 P CB 1.026 32.706 31.700 -0.034 0.000 0.923 992 I N 3.804 124.347 120.570 -0.046 0.000 2.460 992 I HA 0.239 4.400 4.170 -0.014 0.000 0.277 992 I C -2.070 174.025 176.117 -0.038 0.000 1.057 992 I CA -2.554 58.731 61.300 -0.025 0.000 1.179 992 I CB 1.584 39.583 38.000 -0.002 0.000 1.329 992 I HN 0.127 nan 8.210 nan 0.000 0.478 993 P HA 0.062 nan 4.420 nan 0.000 0.274 993 P C -0.716 176.570 177.300 -0.024 0.000 1.246 993 P CA -0.402 62.682 63.100 -0.026 0.000 0.795 993 P CB 1.521 33.215 31.700 -0.010 0.000 1.006 994 C N 2.377 121.656 119.300 -0.036 0.000 2.408 994 C HA 0.710 5.162 4.460 -0.014 0.000 0.321 994 C C -0.211 174.806 174.990 0.045 0.000 1.245 994 C CA -0.267 58.728 59.018 -0.039 0.000 1.523 994 C CB 0.068 27.700 27.740 -0.180 0.000 2.178 994 C HN 0.507 nan 8.230 nan 0.000 0.488 995 V N 3.971 123.972 119.914 0.145 0.000 3.001 995 V HA 0.759 4.871 4.120 -0.014 0.000 0.314 995 V C -1.007 175.253 176.094 0.276 0.000 1.099 995 V CA -0.480 61.922 62.300 0.170 0.000 0.989 995 V CB 2.101 33.997 31.823 0.122 0.000 1.040 995 V HN 0.889 nan 8.190 nan 0.000 0.434 996 N N 1.623 120.441 118.700 0.197 0.000 2.558 996 N HA 0.633 5.364 4.740 -0.014 0.000 0.285 996 N C -0.219 175.341 175.510 0.083 0.000 1.112 996 N CA 0.290 53.435 53.050 0.159 0.000 0.857 996 N CB 1.973 40.568 38.487 0.180 0.000 1.376 996 N HN 1.157 nan 8.380 nan 0.000 0.526 997 A N 2.386 125.247 122.820 0.069 0.000 2.500 997 A HA 0.359 4.671 4.320 -0.014 0.000 0.267 997 A C 0.650 178.242 177.584 0.012 0.000 1.290 997 A CA 0.015 52.077 52.037 0.041 0.000 0.928 997 A CB 0.213 19.241 19.000 0.047 0.000 1.066 997 A HN 0.403 nan 8.150 nan 0.000 0.516 998 V N -0.263 119.641 119.914 -0.017 0.000 3.058 998 V HA 0.178 4.290 4.120 -0.014 0.000 0.233 998 V C 0.400 176.461 176.094 -0.056 0.000 1.255 998 V CA 1.151 63.422 62.300 -0.049 0.000 1.267 998 V CB 0.515 32.279 31.823 -0.097 0.000 1.049 998 V HN 0.750 nan 8.190 nan 0.000 0.486 999 D N -1.837 118.523 120.400 -0.067 0.000 2.895 999 D HA 0.193 4.824 4.640 -0.014 0.000 0.320 999 D C 0.589 176.877 176.300 -0.020 0.000 1.249 999 D CA 0.454 54.423 54.000 -0.053 0.000 0.997 999 D CB 0.744 41.493 40.800 -0.084 0.000 1.430 999 D HN -0.005 nan 8.370 nan 0.000 0.558 1000 S N -1.880 113.816 115.700 -0.006 0.000 2.575 1000 S HA 0.071 4.533 4.470 -0.014 0.000 0.215 1000 S C 0.250 174.882 174.600 0.054 0.000 0.966 1000 S CA -0.367 57.847 58.200 0.023 0.000 0.911 1000 S CB -0.441 62.770 63.200 0.018 0.000 0.780 1000 S HN 0.381 nan 8.310 nan 0.000 0.514 1001 E N 3.963 124.200 120.200 0.060 0.000 2.452 1001 E HA 0.206 4.547 4.350 -0.014 0.000 0.261 1001 E C -2.091 174.651 176.600 0.236 0.000 0.987 1001 E CA -1.342 55.146 56.400 0.147 0.000 0.926 1001 E CB 0.299 30.097 29.700 0.165 0.000 0.934 1001 E HN 0.374 nan 8.360 nan 0.000 0.452 1002 P HA 0.052 nan 4.420 nan 0.000 0.293 1002 P C 0.108 177.505 177.300 0.162 0.000 1.304 1002 P CA -0.652 62.544 63.100 0.160 0.000 0.767 1002 P CB 0.596 32.349 31.700 0.088 0.000 1.247 1003 C N 2.074 121.369 119.300 -0.008 0.000 2.596 1003 C HA 0.150 4.602 4.460 -0.014 0.000 0.414 1003 C C -1.752 173.111 174.990 -0.211 0.000 1.396 1003 C CA -0.982 57.892 59.018 -0.239 0.000 1.698 1003 C CB -1.403 26.232 27.740 -0.176 0.000 2.572 1003 C HN 0.402 nan 8.230 nan 0.000 0.604 1004 P HA 0.091 nan 4.420 nan 0.000 0.265 1004 P C -0.064 177.280 177.300 0.073 0.000 1.193 1004 P CA 0.621 63.651 63.100 -0.118 0.000 0.765 1004 P CB 0.745 32.288 31.700 -0.262 0.000 0.823 1005 S N 0.122 115.881 115.700 0.098 0.000 3.009 1005 S HA 0.030 4.492 4.470 -0.014 0.000 0.254 1005 S C 0.643 175.255 174.600 0.020 0.000 1.004 1005 S CA -0.564 57.640 58.200 0.005 0.000 1.119 1005 S CB -0.765 62.419 63.200 -0.027 0.000 1.075 1005 S HN 0.458 nan 8.310 nan 0.000 0.618 1006 N N 1.695 120.485 118.700 0.151 0.000 2.346 1006 N HA 0.167 4.898 4.740 -0.014 0.000 0.225 1006 N C -0.167 175.426 175.510 0.138 0.000 1.144 1006 N CA -0.466 52.654 53.050 0.116 0.000 0.837 1006 N CB -0.688 37.870 38.487 0.119 0.000 1.069 1006 N HN 0.809 nan 8.380 nan 0.000 0.487 1007 Y N -2.595 117.651 120.300 -0.089 0.000 2.670 1007 Y HA 0.664 5.207 4.550 -0.013 0.000 0.334 1007 Y C -1.151 174.681 175.900 -0.114 0.000 1.185 1007 Y CA -1.690 56.310 58.100 -0.167 0.000 1.053 1007 Y CB 0.795 39.087 38.460 -0.279 0.000 1.298 1007 Y HN -0.189 nan 8.280 nan 0.000 0.459 1008 K N 1.617 121.843 120.400 -0.291 0.000 2.265 1008 K HA 0.319 4.631 4.320 -0.014 0.000 0.267 1008 K C -1.931 174.587 176.600 -0.137 0.000 0.994 1008 K CA -0.679 55.445 56.287 -0.272 0.000 0.860 1008 K CB 0.466 32.930 32.500 -0.060 0.000 1.099 1008 K HN 0.729 nan 8.250 nan 0.000 0.448 1009 Y N 5.056 125.159 120.300 -0.328 0.000 2.496 1009 Y HA 0.284 4.825 4.550 -0.014 0.000 0.334 1009 Y C -0.294 175.544 175.900 -0.102 0.000 1.080 1009 Y CA 0.145 58.212 58.100 -0.055 0.000 1.355 1009 Y CB 0.490 38.916 38.460 -0.056 0.000 1.193 1009 Y HN 0.363 nan 8.280 nan 0.000 0.523 1010 V N 2.491 122.277 119.914 -0.214 0.000 2.735 1010 V HA 0.434 4.545 4.120 -0.014 0.000 0.310 1010 V C 0.179 176.154 176.094 -0.199 0.000 1.061 1010 V CA -0.113 62.095 62.300 -0.152 0.000 0.913 1010 V CB 1.549 33.309 31.823 -0.105 0.000 1.005 1010 V HN 0.800 nan 8.190 nan 0.000 0.428 1011 S N 1.988 117.679 115.700 -0.015 0.000 2.524 1011 S HA 0.272 4.733 4.470 -0.014 0.000 0.216 1011 S C 0.466 175.082 174.600 0.027 0.000 0.987 1011 S CA -0.094 58.167 58.200 0.101 0.000 0.909 1011 S CB -0.292 63.065 63.200 0.261 0.000 0.781 1011 S HN 0.890 nan 8.310 nan 0.000 0.521 1012 Q N 0.854 120.643 119.800 -0.018 0.000 2.423 1012 Q HA 0.431 4.762 4.340 -0.014 0.000 0.278 1012 Q C -1.278 174.687 176.000 -0.058 0.000 1.097 1012 Q CA -1.095 54.694 55.803 -0.023 0.000 0.809 1012 Q CB 0.994 29.732 28.738 -0.001 0.000 1.391 1012 Q HN 0.113 nan 8.270 nan 0.000 0.428 1013 N N 0.725 119.394 118.700 -0.052 0.000 2.395 1013 N HA 0.082 4.813 4.740 -0.014 0.000 0.246 1013 N C -0.217 175.245 175.510 -0.080 0.000 1.246 1013 N CA 0.296 53.312 53.050 -0.057 0.000 0.879 1013 N CB 0.375 38.842 38.487 -0.032 0.000 1.098 1013 N HN 0.655 nan 8.380 nan 0.000 0.444 1014 C N -0.930 118.310 119.300 -0.100 0.000 3.161 1014 C HA 0.903 5.354 4.460 -0.014 0.000 0.330 1014 C C 0.017 174.927 174.990 -0.134 0.000 1.396 1014 C CA -0.947 57.979 59.018 -0.154 0.000 1.536 1014 C CB 0.847 28.428 27.740 -0.266 0.000 1.978 1014 C HN 0.526 nan 8.230 nan 0.000 0.454 1015 V N -1.129 118.691 119.914 -0.155 0.000 3.040 1015 V HA 0.887 4.998 4.120 -0.014 0.000 0.312 1015 V C 0.429 176.446 176.094 -0.129 0.000 1.115 1015 V CA 0.389 62.625 62.300 -0.108 0.000 0.998 1015 V CB 1.078 32.844 31.823 -0.095 0.000 1.042 1015 V HN 1.298 nan 8.190 nan 0.000 0.433 1016 T N -0.342 114.175 114.554 -0.063 0.000 3.555 1016 T HA 0.251 4.592 4.350 -0.014 0.000 0.201 1016 T C 1.103 175.788 174.700 -0.025 0.000 0.850 1016 T CA 0.808 62.879 62.100 -0.048 0.000 1.646 1016 T CB -0.689 68.178 68.868 -0.001 0.000 1.774 1016 T HN 1.582 nan 8.240 nan 0.000 0.447 1017 S N 3.770 119.474 115.700 0.008 0.000 2.572 1017 S HA 0.380 4.841 4.470 -0.014 0.000 0.279 1017 S C -2.444 172.163 174.600 0.011 0.000 1.341 1017 S CA -1.183 57.026 58.200 0.015 0.000 1.043 1017 S CB -0.218 63.005 63.200 0.038 0.000 0.887 1017 S HN 0.528 nan 8.310 nan 0.000 0.516 1018 P HA 0.105 nan 4.420 nan 0.000 0.269 1018 P C 0.087 177.384 177.300 -0.005 0.000 1.209 1018 P CA -0.274 62.813 63.100 -0.021 0.000 0.776 1018 P CB 0.422 32.112 31.700 -0.017 0.000 0.876 1019 M N 0.434 119.984 119.600 -0.084 0.000 2.379 1019 M HA 0.038 4.509 4.480 -0.014 0.000 0.265 1019 M C 0.137 176.332 176.300 -0.175 0.000 1.095 1019 M CA 0.342 55.566 55.300 -0.127 0.000 1.075 1019 M CB -0.879 31.531 32.600 -0.316 0.000 1.443 1019 M HN 0.367 nan 8.290 nan 0.000 0.519 1020 N N 1.821 120.415 118.700 -0.176 0.000 2.740 1020 N HA -0.160 4.571 4.740 -0.014 0.000 0.248 1020 N C -0.387 175.018 175.510 -0.174 0.000 1.062 1020 N CA 0.479 53.456 53.050 -0.121 0.000 0.704 1020 N CB -2.116 36.365 38.487 -0.009 0.000 0.968 1020 N HN 0.446 nan 8.380 nan 0.000 0.547 1021 I N 0.540 120.848 120.570 -0.438 0.000 2.752 1021 I HA -0.106 4.055 4.170 -0.014 0.000 0.289 1021 I C 1.117 177.101 176.117 -0.222 0.000 1.197 1021 I CA 0.270 61.264 61.300 -0.509 0.000 1.432 1021 I CB 0.234 37.731 38.000 -0.838 0.000 1.359 1021 I HN 0.024 nan 8.210 nan 0.000 0.571 1022 D N 7.058 127.409 120.400 -0.082 0.000 2.342 1022 D HA 0.048 4.679 4.640 -0.014 0.000 0.260 1022 D C 0.488 176.787 176.300 -0.003 0.000 1.278 1022 D CA 0.208 54.212 54.000 0.006 0.000 0.910 1022 D CB 0.417 41.297 40.800 0.134 0.000 1.079 1022 D HN 0.382 nan 8.370 nan 0.000 0.496 1023 R N 2.784 123.264 120.500 -0.034 0.000 2.586 1023 R HA 0.108 4.439 4.340 -0.014 0.000 0.336 1023 R C 0.329 176.621 176.300 -0.013 0.000 1.060 1023 R CA -0.612 55.495 56.100 0.011 0.000 1.079 1023 R CB 0.105 30.397 30.300 -0.013 0.000 1.317 1023 R HN 0.271 nan 8.270 nan 0.000 0.568 1024 N N 2.238 120.872 118.700 -0.109 0.000 2.429 1024 N HA -0.071 4.661 4.740 -0.014 0.000 0.271 1024 N C 1.006 176.455 175.510 -0.101 0.000 1.272 1024 N CA 0.262 53.175 53.050 -0.228 0.000 0.921 1024 N CB 0.634 38.705 38.487 -0.695 0.000 1.128 1024 N HN 0.263 nan 8.380 nan 0.000 0.481 1025 I N 3.168 123.723 120.570 -0.026 0.000 2.335 1025 I HA -0.282 3.879 4.170 -0.014 0.000 0.251 1025 I C 1.840 177.972 176.117 0.026 0.000 1.129 1025 I CA 1.430 62.746 61.300 0.027 0.000 1.402 1025 I CB -0.038 37.991 38.000 0.048 0.000 1.069 1025 I HN 0.701 nan 8.210 nan 0.000 0.424 1026 T N -3.607 110.960 114.554 0.022 0.000 3.113 1026 T HA -0.134 4.207 4.350 -0.014 0.000 0.263 1026 T C 1.439 176.295 174.700 0.261 0.000 1.143 1026 T CA 0.987 63.153 62.100 0.111 0.000 1.090 1026 T CB -0.747 68.182 68.868 0.103 0.000 0.922 1026 T HN 0.559 nan 8.240 nan 0.000 0.521 1027 H N -0.214 118.891 119.070 0.059 0.000 2.553 1027 H HA 0.369 4.917 4.556 -0.014 0.000 0.265 1027 H C 0.310 175.679 175.328 0.068 0.000 0.964 1027 H CA -0.608 55.475 56.048 0.058 0.000 1.156 1027 H CB 0.248 30.045 29.762 0.058 0.000 1.411 1027 H HN 0.301 nan 8.280 nan 0.000 0.558 1028 L N 2.462 123.805 121.223 0.201 0.000 2.410 1028 L HA 0.021 4.352 4.340 -0.014 0.000 0.273 1028 L C 0.215 177.189 176.870 0.173 0.000 1.152 1028 L CA 0.168 55.105 54.840 0.161 0.000 0.855 1028 L CB 0.838 42.958 42.059 0.101 0.000 1.129 1028 L HN 0.201 nan 8.230 nan 0.000 0.463 1029 Q N 3.199 123.042 119.800 0.072 0.000 2.259 1029 Q HA 0.406 4.737 4.340 -0.014 0.000 0.249 1029 Q C -1.299 174.726 176.000 0.041 0.000 0.914 1029 Q CA -0.267 55.507 55.803 -0.048 0.000 0.904 1029 Q CB 1.536 30.175 28.738 -0.164 0.000 1.213 1029 Q HN 0.488 nan 8.270 nan 0.000 0.428 1030 Y N -1.746 118.530 120.300 -0.039 0.000 2.655 1030 Y HA 0.671 5.212 4.550 -0.014 0.000 0.336 1030 Y C -0.741 175.147 175.900 -0.019 0.000 1.154 1030 Y CA -1.760 56.325 58.100 -0.025 0.000 1.055 1030 Y CB 0.431 38.870 38.460 -0.036 0.000 1.295 1030 Y HN 0.763 nan 8.280 nan 0.000 0.465 1031 C N 0.345 119.755 119.300 0.184 0.000 2.401 1031 C HA 0.836 5.287 4.460 -0.014 0.000 0.356 1031 C C 0.837 175.953 174.990 0.210 0.000 1.192 1031 C CA -0.132 58.946 59.018 0.100 0.000 2.028 1031 C CB 0.943 28.727 27.740 0.073 0.000 2.344 1031 C HN 1.273 nan 8.230 nan 0.000 0.525 1032 V N -1.668 118.321 119.914 0.124 0.000 3.006 1032 V HA 0.277 4.388 4.120 -0.014 0.000 0.357 1032 V C 0.535 176.686 176.094 0.096 0.000 1.377 1032 V CA -0.325 62.056 62.300 0.135 0.000 1.198 1032 V CB -1.866 30.024 31.823 0.112 0.000 1.216 1032 V HN 0.979 nan 8.190 nan 0.000 0.520 1033 C N 2.035 121.391 119.300 0.093 0.000 2.634 1033 C HA 0.256 4.707 4.460 -0.014 0.000 0.417 1033 C C 2.089 177.135 174.990 0.094 0.000 1.334 1033 C CA 0.283 59.349 59.018 0.079 0.000 1.829 1033 C CB -0.201 27.587 27.740 0.078 0.000 2.665 1033 C HN 0.824 nan 8.230 nan 0.000 0.614 1034 I N -0.089 120.524 120.570 0.073 0.000 3.956 1034 I HA 0.207 4.369 4.170 -0.014 0.000 0.333 1034 I C 0.582 176.732 176.117 0.056 0.000 1.302 1034 I CA 0.171 61.517 61.300 0.075 0.000 1.122 1034 I CB -0.432 37.600 38.000 0.054 0.000 1.013 1034 I HN 0.663 nan 8.210 nan 0.000 0.405 1035 D N 1.180 121.608 120.400 0.047 0.000 2.602 1035 D HA 0.061 4.693 4.640 -0.014 0.000 0.228 1035 D C 0.164 176.483 176.300 0.031 0.000 1.202 1035 D CA -0.052 53.959 54.000 0.018 0.000 1.084 1035 D CB -0.270 40.535 40.800 0.009 0.000 1.204 1035 D HN 0.155 nan 8.370 nan 0.000 0.629 1036 D N -1.270 119.141 120.400 0.018 0.000 2.427 1036 D HA 0.101 4.732 4.640 -0.014 0.000 0.224 1036 D C 0.168 176.503 176.300 0.059 0.000 1.157 1036 D CA -0.654 53.366 54.000 0.035 0.000 0.828 1036 D CB -1.154 39.651 40.800 0.008 0.000 0.974 1036 D HN 0.455 nan 8.370 nan 0.000 0.498 1037 C N 0.498 119.834 119.300 0.060 0.000 4.397 1037 C HA -0.167 4.285 4.460 -0.014 0.000 0.291 1037 C C 1.797 176.816 174.990 0.047 0.000 1.408 1037 C CA 0.889 59.944 59.018 0.061 0.000 1.971 1037 C CB -3.214 24.579 27.740 0.088 0.000 1.258 1037 C HN 0.620 nan 8.230 nan 0.000 0.795 1038 S N -0.823 114.897 115.700 0.033 0.000 2.556 1038 S HA 0.297 4.758 4.470 -0.014 0.000 0.216 1038 S C 0.571 175.173 174.600 0.003 0.000 0.970 1038 S CA 0.591 58.805 58.200 0.023 0.000 0.912 1038 S CB 0.151 63.366 63.200 0.024 0.000 0.790 1038 S HN 1.211 nan 8.310 nan 0.000 0.504 1039 S N 1.596 117.296 115.700 0.001 0.000 2.652 1039 S HA 0.387 4.849 4.470 -0.014 0.000 0.270 1039 S C 1.352 175.936 174.600 -0.026 0.000 1.243 1039 S CA 0.048 58.241 58.200 -0.011 0.000 0.999 1039 S CB 1.203 64.400 63.200 -0.005 0.000 0.973 1039 S HN 0.461 nan 8.310 nan 0.000 0.544 1040 S N 1.023 116.703 115.700 -0.034 0.000 2.440 1040 S HA -0.177 4.285 4.470 -0.014 0.000 0.240 1040 S C 1.145 175.718 174.600 -0.045 0.000 1.014 1040 S CA 1.368 59.540 58.200 -0.047 0.000 0.980 1040 S CB -0.968 62.208 63.200 -0.041 0.000 0.775 1040 S HN 0.814 nan 8.310 nan 0.000 0.499 1041 N N 0.125 118.807 118.700 -0.031 0.000 2.336 1041 N HA 0.118 4.849 4.740 -0.014 0.000 0.189 1041 N C -0.028 175.466 175.510 -0.026 0.000 1.113 1041 N CA -0.009 53.024 53.050 -0.028 0.000 0.858 1041 N CB 0.240 38.716 38.487 -0.018 0.000 0.970 1041 N HN 0.409 nan 8.380 nan 0.000 0.471 1042 C N 2.341 121.628 119.300 -0.022 0.000 2.657 1042 C HA 0.100 4.552 4.460 -0.014 0.000 0.404 1042 C C 2.053 177.025 174.990 -0.029 0.000 1.369 1042 C CA -0.485 58.528 59.018 -0.009 0.000 1.665 1042 C CB -0.622 27.123 27.740 0.008 0.000 2.453 1042 C HN 0.329 nan 8.230 nan 0.000 0.599 1043 M N 4.152 123.730 119.600 -0.036 0.000 2.279 1043 M HA -0.072 4.399 4.480 -0.014 0.000 0.264 1043 M C 2.066 178.325 176.300 -0.069 0.000 1.062 1043 M CA 1.456 56.712 55.300 -0.073 0.000 1.099 1043 M CB -1.452 31.080 32.600 -0.114 0.000 1.394 1043 M HN 0.860 nan 8.290 nan 0.000 0.426 1044 C N -0.133 119.159 119.300 -0.015 0.000 2.457 1044 C HA 0.009 4.461 4.460 -0.014 0.000 0.278 1044 C C 2.893 177.910 174.990 0.045 0.000 1.309 1044 C CA 0.758 59.795 59.018 0.033 0.000 1.735 1044 C CB -1.804 25.998 27.740 0.103 0.000 1.992 1044 C HN 0.673 nan 8.230 nan 0.000 0.493 1045 G N -0.130 108.675 108.800 0.008 0.000 2.418 1045 G HA2 -0.300 3.652 3.960 -0.014 0.000 0.217 1045 G HA3 -0.300 3.652 3.960 -0.014 0.000 0.217 1045 G C 1.550 176.411 174.900 -0.065 0.000 1.158 1045 G CA 1.020 46.096 45.100 -0.040 0.000 0.771 1045 G HN 0.662 nan 8.290 nan 0.000 0.545 1046 Q N -0.166 119.592 119.800 -0.071 0.000 2.096 1046 Q HA -0.022 4.310 4.340 -0.014 0.000 0.204 1046 Q C 2.506 178.461 176.000 -0.075 0.000 0.982 1046 Q CA 1.071 56.825 55.803 -0.082 0.000 0.850 1046 Q CB -0.265 28.419 28.738 -0.090 0.000 0.901 1046 Q HN 0.505 nan 8.270 nan 0.000 0.422 1047 L N 0.122 121.277 121.223 -0.114 0.000 2.131 1047 L HA -0.135 4.197 4.340 -0.014 0.000 0.210 1047 L C 2.006 178.904 176.870 0.047 0.000 1.092 1047 L CA 1.082 55.789 54.840 -0.222 0.000 0.759 1047 L CB -0.166 41.549 42.059 -0.575 0.000 0.903 1047 L HN 0.149 nan 8.230 nan 0.000 0.435 1048 S N -0.849 114.969 115.700 0.197 0.000 2.650 1048 S HA 0.063 4.525 4.470 -0.014 0.000 0.219 1048 S C 1.158 175.954 174.600 0.328 0.000 0.960 1048 S CA 0.164 58.585 58.200 0.368 0.000 0.925 1048 S CB 0.342 63.732 63.200 0.317 0.000 0.775 1048 S HN 0.309 nan 8.310 nan 0.000 0.525 1049 M N -0.860 118.830 119.600 0.150 0.000 2.854 1049 M HA -0.235 4.237 4.480 -0.014 0.000 0.160 1049 M C 0.338 176.559 176.300 -0.133 0.000 0.678 1049 M CA 1.945 57.292 55.300 0.078 0.000 0.614 1049 M CB -1.386 31.376 32.600 0.269 0.000 2.231 1049 M HN 0.668 nan 8.290 nan 0.000 0.265 1050 R N -0.469 119.789 120.500 -0.403 0.000 2.764 1050 R HA 0.689 5.020 4.340 -0.014 0.000 0.270 1050 R C -0.486 175.386 176.300 -0.714 0.000 1.014 1050 R CA -0.418 55.335 56.100 -0.578 0.000 0.904 1050 R CB 1.976 31.826 30.300 -0.750 0.000 1.236 1050 R HN 0.389 nan 8.270 nan 0.000 0.466 1051 C N 1.712 120.749 119.300 -0.439 0.000 2.651 1051 C HA 0.229 4.680 4.460 -0.014 0.000 0.410 1051 C C 0.352 175.080 174.990 -0.437 0.000 1.372 1051 C CA -0.435 58.388 59.018 -0.325 0.000 1.707 1051 C CB -1.241 26.433 27.740 -0.109 0.000 2.501 1051 C HN 0.878 nan 8.230 nan 0.000 0.598 1052 W N 3.482 124.642 121.300 -0.232 0.000 3.290 1052 W HA 0.263 4.916 4.660 -0.012 0.000 0.287 1052 W C 0.072 176.479 176.519 -0.187 0.000 1.288 1052 W CA -0.576 56.656 57.345 -0.189 0.000 1.725 1052 W CB -0.220 29.149 29.460 -0.151 0.000 1.103 1052 W HN 0.612 nan 8.180 nan 0.000 0.670 1053 Y N 2.066 122.455 120.300 0.148 0.000 2.320 1053 Y HA 0.206 4.748 4.550 -0.015 0.000 0.334 1053 Y C 0.795 176.741 175.900 0.077 0.000 1.055 1053 Y CA -2.108 56.052 58.100 0.101 0.000 1.143 1053 Y CB 0.240 38.756 38.460 0.094 0.000 1.193 1053 Y HN -0.082 nan 8.280 nan 0.000 0.477 1054 D N 1.118 121.669 120.400 0.252 0.000 2.478 1054 D HA 0.110 4.741 4.640 -0.014 0.000 0.269 1054 D C 0.900 177.276 176.300 0.127 0.000 1.232 1054 D CA -0.655 53.437 54.000 0.153 0.000 1.059 1054 D CB 0.569 41.444 40.800 0.124 0.000 1.104 1054 D HN 0.552 nan 8.370 nan 0.000 0.566 1055 K N -0.996 119.455 120.400 0.086 0.000 2.360 1055 K HA -0.116 4.196 4.320 -0.014 0.000 0.201 1055 K C -0.032 176.601 176.600 0.054 0.000 1.046 1055 K CA 1.071 57.396 56.287 0.063 0.000 0.945 1055 K CB -0.141 32.386 32.500 0.045 0.000 0.750 1055 K HN 0.254 nan 8.250 nan 0.000 0.464 1056 D N 0.386 120.823 120.400 0.063 0.000 2.369 1056 D HA 0.081 4.713 4.640 -0.014 0.000 0.211 1056 D C 0.770 177.101 176.300 0.050 0.000 1.077 1056 D CA 0.752 54.784 54.000 0.053 0.000 0.842 1056 D CB 0.895 41.729 40.800 0.057 0.000 0.947 1056 D HN 0.508 nan 8.370 nan 0.000 0.509 1057 G N 1.780 110.612 108.800 0.053 0.000 2.143 1057 G HA2 -0.304 3.647 3.960 -0.014 0.000 0.249 1057 G HA3 -0.304 3.647 3.960 -0.014 0.000 0.249 1057 G C 0.304 175.261 174.900 0.095 0.000 0.981 1057 G CA -0.262 44.829 45.100 -0.015 0.000 0.665 1057 G HN 0.269 nan 8.290 nan 0.000 0.528 1058 R N -0.521 120.085 120.500 0.176 0.000 2.486 1058 R HA 0.638 4.969 4.340 -0.014 0.000 0.286 1058 R C 0.759 177.208 176.300 0.248 0.000 0.999 1058 R CA -0.882 55.351 56.100 0.222 0.000 0.993 1058 R CB 1.052 31.445 30.300 0.155 0.000 1.084 1058 R HN 0.207 nan 8.270 nan 0.000 0.487 1059 L N 3.426 124.738 121.223 0.149 0.000 2.453 1059 L HA 0.090 4.421 4.340 -0.014 0.000 0.272 1059 L C 0.354 177.284 176.870 0.099 0.000 1.182 1059 L CA -0.075 54.749 54.840 -0.027 0.000 0.858 1059 L CB 0.064 41.812 42.059 -0.517 0.000 1.120 1059 L HN 0.337 nan 8.230 nan 0.000 0.474 1060 L N 4.631 125.978 121.223 0.206 0.000 2.483 1060 L HA 0.047 4.378 4.340 -0.014 0.000 0.276 1060 L C -1.182 175.824 176.870 0.226 0.000 1.213 1060 L CA -1.367 53.612 54.840 0.232 0.000 0.843 1060 L CB -0.095 42.144 42.059 0.300 0.000 1.107 1060 L HN 0.455 nan 8.230 nan 0.000 0.487 1061 P HA -0.180 nan 4.420 nan 0.000 0.218 1061 P C 0.846 178.247 177.300 0.168 0.000 1.146 1061 P CA 1.093 64.281 63.100 0.147 0.000 0.813 1061 P CB 0.224 31.991 31.700 0.111 0.000 0.778 1062 E N -1.779 118.556 120.200 0.225 0.000 2.418 1062 E HA -0.030 4.312 4.350 -0.014 0.000 0.197 1062 E C 0.431 177.153 176.600 0.203 0.000 1.026 1062 E CA -0.017 56.527 56.400 0.241 0.000 0.862 1062 E CB -0.843 29.049 29.700 0.320 0.000 0.799 1062 E HN 0.256 nan 8.360 nan 0.000 0.518 1063 F N 2.084 122.032 119.950 -0.003 0.000 2.602 1063 F HA -0.013 4.505 4.527 -0.015 0.000 0.385 1063 F C 0.617 176.224 175.800 -0.323 0.000 1.063 1063 F CA -0.318 57.431 58.000 -0.418 0.000 1.233 1063 F CB 0.339 39.116 39.000 -0.371 0.000 1.067 1063 F HN -0.173 nan 8.300 nan 0.000 0.564 1064 N N 7.439 125.577 118.700 -0.936 0.000 2.448 1064 N HA 0.035 4.766 4.740 -0.014 0.000 0.250 1064 N C 0.739 175.952 175.510 -0.494 0.000 1.136 1064 N CA 0.020 52.736 53.050 -0.557 0.000 0.953 1064 N CB 0.358 38.553 38.487 -0.487 0.000 1.251 1064 N HN 0.715 nan 8.380 nan 0.000 0.502 1065 M N 1.460 120.986 119.600 -0.124 0.000 2.319 1065 M HA -0.054 4.418 4.480 -0.014 0.000 0.265 1065 M C 1.682 177.991 176.300 0.015 0.000 1.068 1065 M CA 0.637 55.965 55.300 0.048 0.000 1.118 1065 M CB -0.311 32.374 32.600 0.141 0.000 1.395 1065 M HN 0.554 nan 8.290 nan 0.000 0.435 1066 A N 0.044 122.847 122.820 -0.029 0.000 1.968 1066 A HA -0.068 4.244 4.320 -0.014 0.000 0.217 1066 A C 1.256 178.823 177.584 -0.029 0.000 1.169 1066 A CA 1.102 53.135 52.037 -0.007 0.000 0.638 1066 A CB -0.088 18.905 19.000 -0.011 0.000 0.812 1066 A HN 0.513 nan 8.150 nan 0.000 0.446 1067 E N 0.097 120.234 120.200 -0.105 0.000 3.352 1067 E HA 0.263 4.605 4.350 -0.014 0.000 0.254 1067 E C -2.938 173.518 176.600 -0.239 0.000 1.229 1067 E CA -2.046 54.284 56.400 -0.116 0.000 0.949 1067 E CB 1.015 30.658 29.700 -0.094 0.000 1.373 1067 E HN 0.174 nan 8.360 nan 0.000 0.392 1068 P HA 0.106 nan 4.420 nan 0.000 0.268 1068 P C -2.392 174.727 177.300 -0.301 0.000 1.204 1068 P CA -0.793 62.055 63.100 -0.420 0.000 0.768 1068 P CB 0.202 31.852 31.700 -0.083 0.000 0.842 1069 P HA 0.165 nan 4.420 nan 0.000 0.274 1069 P C -0.476 176.830 177.300 0.011 0.000 1.256 1069 P CA -0.278 62.739 63.100 -0.138 0.000 0.795 1069 P CB 0.725 32.362 31.700 -0.104 0.000 1.038 1070 L N 0.817 122.117 121.223 0.128 0.000 2.416 1070 L HA 0.272 4.604 4.340 -0.014 0.000 0.272 1070 L C 0.726 177.714 176.870 0.197 0.000 1.161 1070 L CA -0.194 54.740 54.840 0.156 0.000 0.845 1070 L CB -0.192 42.025 42.059 0.263 0.000 1.119 1070 L HN 0.222 nan 8.230 nan 0.000 0.464 1071 I N 2.832 123.449 120.570 0.078 0.000 2.354 1071 I HA 0.265 4.426 4.170 -0.014 0.000 0.292 1071 I C -0.740 175.388 176.117 0.019 0.000 0.989 1071 I CA -0.201 61.182 61.300 0.140 0.000 1.188 1071 I CB 1.242 39.295 38.000 0.089 0.000 1.342 1071 I HN 0.352 nan 8.210 nan 0.000 0.457 1072 F N 4.976 125.057 119.950 0.219 0.000 2.308 1072 F HA 0.336 4.855 4.527 -0.014 0.000 0.370 1072 F C 0.753 176.652 175.800 0.166 0.000 1.100 1072 F CA -0.622 57.503 58.000 0.208 0.000 1.108 1072 F CB 0.708 39.790 39.000 0.136 0.000 1.293 1072 F HN 0.427 nan 8.300 nan 0.000 0.478 1073 E N 1.489 121.853 120.200 0.273 0.000 2.371 1073 E HA 0.182 4.523 4.350 -0.014 0.000 0.257 1073 E C -0.273 176.458 176.600 0.218 0.000 1.134 1073 E CA -0.616 55.932 56.400 0.247 0.000 0.919 1073 E CB 0.901 30.717 29.700 0.193 0.000 1.025 1073 E HN 0.508 nan 8.360 nan 0.000 0.438 1074 C N 2.025 121.437 119.300 0.186 0.000 2.727 1074 C HA 0.093 4.544 4.460 -0.014 0.000 0.401 1074 C C 0.657 175.730 174.990 0.139 0.000 1.294 1074 C CA -0.257 58.854 59.018 0.155 0.000 2.134 1074 C CB -0.953 26.870 27.740 0.140 0.000 2.724 1074 C HN 0.812 nan 8.230 nan 0.000 0.677 1075 N N -0.417 118.353 118.700 0.117 0.000 3.102 1075 N HA 0.327 5.059 4.740 -0.014 0.000 0.299 1075 N C 0.439 175.981 175.510 0.054 0.000 1.482 1075 N CA -0.714 52.399 53.050 0.105 0.000 0.785 1075 N CB 0.243 38.765 38.487 0.058 0.000 1.680 1075 N HN 0.747 nan 8.380 nan 0.000 0.594 1076 H N -2.129 116.957 119.070 0.026 0.000 2.545 1076 H HA 0.215 4.762 4.556 -0.014 0.000 0.282 1076 H C 0.884 176.181 175.328 -0.051 0.000 1.020 1076 H CA 1.069 57.108 56.048 -0.016 0.000 1.243 1076 H CB -0.380 29.370 29.762 -0.020 0.000 1.377 1076 H HN 0.647 nan 8.280 nan 0.000 0.581 1077 A N 1.004 123.597 122.820 -0.379 0.000 2.132 1077 A HA 0.131 4.442 4.320 -0.014 0.000 0.213 1077 A C 1.275 178.674 177.584 -0.309 0.000 1.154 1077 A CA -0.120 51.696 52.037 -0.367 0.000 0.753 1077 A CB -0.322 18.441 19.000 -0.394 0.000 0.826 1077 A HN 0.425 nan 8.150 nan 0.000 0.469 1078 C N -0.085 119.172 119.300 -0.072 0.000 2.700 1078 C HA 0.264 4.716 4.460 -0.014 0.000 0.397 1078 C C 2.054 177.048 174.990 0.007 0.000 1.301 1078 C CA 0.185 59.239 59.018 0.060 0.000 2.219 1078 C CB 0.699 28.506 27.740 0.113 0.000 2.699 1078 C HN 0.547 nan 8.230 nan 0.000 0.669 1079 S N 0.091 115.833 115.700 0.071 0.000 2.527 1079 S HA -0.033 4.428 4.470 -0.014 0.000 0.222 1079 S C 0.928 175.578 174.600 0.084 0.000 0.985 1079 S CA 0.222 58.452 58.200 0.049 0.000 0.921 1079 S CB -0.329 62.923 63.200 0.087 0.000 0.772 1079 S HN 0.938 nan 8.310 nan 0.000 0.529 1080 C N 0.346 119.722 119.300 0.127 0.000 2.633 1080 C HA 0.522 4.973 4.460 -0.014 0.000 0.345 1080 C C 0.402 175.523 174.990 0.219 0.000 1.384 1080 C CA -1.748 57.405 59.018 0.225 0.000 2.418 1080 C CB -0.951 26.904 27.740 0.192 0.000 2.425 1080 C HN 0.462 nan 8.230 nan 0.000 0.705 1081 W N -0.189 121.130 121.300 0.032 0.000 2.283 1081 W HA 0.557 5.209 4.660 -0.015 0.000 0.341 1081 W C 1.724 178.262 176.519 0.032 0.000 1.206 1081 W CA -0.447 56.915 57.345 0.028 0.000 1.294 1081 W CB 0.263 29.736 29.460 0.022 0.000 1.154 1081 W HN 0.721 nan 8.180 nan 0.000 0.613 1082 R N 1.950 122.578 120.500 0.214 0.000 2.249 1082 R HA -0.173 4.158 4.340 -0.014 0.000 0.230 1082 R C 1.124 177.510 176.300 0.143 0.000 1.121 1082 R CA 1.760 57.941 56.100 0.136 0.000 0.997 1082 R CB -0.696 29.654 30.300 0.084 0.000 0.867 1082 R HN 0.513 nan 8.270 nan 0.000 0.465 1083 N N -0.484 118.331 118.700 0.191 0.000 2.251 1083 N HA -0.009 4.723 4.740 -0.014 0.000 0.217 1083 N C 0.153 175.726 175.510 0.105 0.000 1.124 1083 N CA 0.158 53.283 53.050 0.126 0.000 0.843 1083 N CB -1.169 37.384 38.487 0.111 0.000 1.024 1083 N HN 0.311 nan 8.380 nan 0.000 0.501 1084 C N -0.039 119.340 119.300 0.131 0.000 2.705 1084 C HA 0.382 4.834 4.460 -0.014 0.000 0.365 1084 C C 2.182 177.226 174.990 0.091 0.000 1.353 1084 C CA -0.697 58.388 59.018 0.111 0.000 2.339 1084 C CB 0.734 28.555 27.740 0.135 0.000 2.576 1084 C HN 0.494 nan 8.230 nan 0.000 0.716 1085 R N 1.286 121.842 120.500 0.093 0.000 2.120 1085 R HA -0.085 4.246 4.340 -0.014 0.000 0.234 1085 R C 1.258 177.656 176.300 0.163 0.000 1.123 1085 R CA 2.038 58.202 56.100 0.106 0.000 0.975 1085 R CB -0.691 29.673 30.300 0.106 0.000 0.866 1085 R HN 0.871 nan 8.270 nan 0.000 0.446 1086 N N 0.870 119.682 118.700 0.186 0.000 2.802 1086 N HA 0.098 4.829 4.740 -0.014 0.000 0.288 1086 N C -1.257 174.398 175.510 0.241 0.000 1.268 1086 N CA -0.078 53.146 53.050 0.291 0.000 1.035 1086 N CB 0.025 38.645 38.487 0.221 0.000 1.353 1086 N HN 0.137 nan 8.380 nan 0.000 0.522 1087 R N -0.400 120.163 120.500 0.105 0.000 2.531 1087 R HA 0.357 4.689 4.340 -0.014 0.000 0.293 1087 R C -0.589 175.611 176.300 -0.168 0.000 1.124 1087 R CA -0.453 55.654 56.100 0.012 0.000 0.945 1087 R CB 1.541 31.863 30.300 0.037 0.000 1.195 1087 R HN -0.024 nan 8.270 nan 0.000 0.433 1088 V N 1.210 120.955 119.914 -0.281 0.000 3.837 1088 V HA -0.024 4.087 4.120 -0.014 0.000 0.182 1088 V C 1.456 177.291 176.094 -0.431 0.000 1.356 1088 V CA 0.166 62.217 62.300 -0.415 0.000 1.260 1088 V CB 0.489 31.813 31.823 -0.833 0.000 1.287 1088 V HN 0.470 nan 8.190 nan 0.000 0.572 1089 V N 2.264 121.844 119.914 -0.556 0.000 2.490 1089 V HA -0.280 3.832 4.120 -0.014 0.000 0.250 1089 V C 2.513 178.340 176.094 -0.445 0.000 1.061 1089 V CA 2.559 64.302 62.300 -0.928 0.000 1.064 1089 V CB -0.946 30.434 31.823 -0.738 0.000 0.670 1089 V HN 0.842 nan 8.190 nan 0.000 0.461 1090 Q N -0.075 119.591 119.800 -0.223 0.000 2.488 1090 Q HA -0.123 4.208 4.340 -0.014 0.000 0.211 1090 Q C 1.277 177.244 176.000 -0.056 0.000 0.967 1090 Q CA 1.244 56.987 55.803 -0.100 0.000 0.926 1090 Q CB -0.377 28.338 28.738 -0.039 0.000 0.992 1090 Q HN 0.554 nan 8.270 nan 0.000 0.506 1091 N N 0.784 119.442 118.700 -0.070 0.000 2.353 1091 N HA 0.144 4.875 4.740 -0.014 0.000 0.185 1091 N C 0.483 176.024 175.510 0.051 0.000 1.098 1091 N CA 1.047 54.093 53.050 -0.007 0.000 0.872 1091 N CB 0.884 39.364 38.487 -0.012 0.000 0.970 1091 N HN 0.459 nan 8.380 nan 0.000 0.467 1092 G N 0.659 109.511 108.800 0.086 0.000 2.796 1092 G HA2 -0.238 3.713 3.960 -0.014 0.000 0.571 1092 G HA3 -0.238 3.713 3.960 -0.014 0.000 0.571 1092 G C -0.546 174.547 174.900 0.321 0.000 1.370 1092 G CA -0.646 44.578 45.100 0.207 0.000 0.856 1092 G HN 0.230 nan 8.290 nan 0.000 0.538 1093 L N 1.296 122.652 121.223 0.221 0.000 2.513 1093 L HA 0.435 4.767 4.340 -0.014 0.000 0.272 1093 L C 1.574 178.472 176.870 0.046 0.000 1.187 1093 L CA 1.317 56.192 54.840 0.059 0.000 0.895 1093 L CB 0.483 42.560 42.059 0.030 0.000 1.147 1093 L HN 1.035 nan 8.230 nan 0.000 0.483 1094 R N 3.794 124.295 120.500 0.003 0.000 2.507 1094 R HA 0.370 4.702 4.340 -0.014 0.000 0.230 1094 R C 0.497 176.786 176.300 -0.017 0.000 0.897 1094 R CA 0.171 56.276 56.100 0.008 0.000 1.006 1094 R CB -0.027 30.292 30.300 0.032 0.000 1.341 1094 R HN 0.583 nan 8.270 nan 0.000 0.604 1095 A N 2.687 125.475 122.820 -0.054 0.000 2.531 1095 A HA 0.179 4.490 4.320 -0.014 0.000 0.236 1095 A C -0.207 177.357 177.584 -0.033 0.000 1.062 1095 A CA -0.246 51.761 52.037 -0.050 0.000 0.760 1095 A CB 0.193 19.142 19.000 -0.084 0.000 0.995 1095 A HN 0.245 nan 8.150 nan 0.000 0.501 1096 R N 2.157 122.644 120.500 -0.022 0.000 2.248 1096 R HA 0.304 4.636 4.340 -0.014 0.000 0.337 1096 R C -0.698 175.595 176.300 -0.012 0.000 1.085 1096 R CA 0.204 56.295 56.100 -0.014 0.000 0.934 1096 R CB -0.194 30.099 30.300 -0.012 0.000 1.034 1096 R HN 0.626 nan 8.270 nan 0.000 0.465 1097 L N 1.594 122.816 121.223 -0.002 0.000 2.304 1097 L HA 0.512 4.843 4.340 -0.014 0.000 0.268 1097 L C 0.077 176.964 176.870 0.029 0.000 1.010 1097 L CA -0.876 53.973 54.840 0.015 0.000 0.813 1097 L CB 1.634 43.709 42.059 0.026 0.000 1.315 1097 L HN 0.405 nan 8.230 nan 0.000 0.445 1098 Q N 1.517 121.351 119.800 0.057 0.000 2.284 1098 Q HA 0.369 4.700 4.340 -0.014 0.000 0.269 1098 Q C -1.869 174.222 176.000 0.151 0.000 1.026 1098 Q CA -0.812 55.035 55.803 0.072 0.000 0.831 1098 Q CB 2.833 31.599 28.738 0.047 0.000 1.322 1098 Q HN 0.484 nan 8.270 nan 0.000 0.419 1099 L N 5.474 126.755 121.223 0.097 0.000 2.331 1099 L HA 0.477 4.809 4.340 -0.014 0.000 0.278 1099 L C -1.428 175.583 176.870 0.235 0.000 1.106 1099 L CA 0.160 55.038 54.840 0.064 0.000 0.824 1099 L CB 0.346 42.271 42.059 -0.223 0.000 1.142 1099 L HN 0.610 nan 8.230 nan 0.000 0.443 1100 Y N 2.471 122.870 120.300 0.165 0.000 2.615 1100 Y HA 0.715 5.257 4.550 -0.014 0.000 0.341 1100 Y C -0.812 175.272 175.900 0.308 0.000 1.089 1100 Y CA -1.580 56.665 58.100 0.242 0.000 1.049 1100 Y CB 0.881 39.407 38.460 0.110 0.000 1.296 1100 Y HN 0.580 nan 8.280 nan 0.000 0.470 1101 R N 2.349 122.891 120.500 0.070 0.000 2.216 1101 R HA 0.357 4.689 4.340 -0.014 0.000 0.332 1101 R C -0.292 175.831 176.300 -0.294 0.000 1.056 1101 R CA 0.108 55.947 56.100 -0.435 0.000 0.901 1101 R CB 0.336 30.299 30.300 -0.561 0.000 1.039 1101 R HN 0.937 nan 8.270 nan 0.000 0.456 1102 T N 0.676 114.968 114.554 -0.436 0.000 2.849 1102 T HA 0.258 4.599 4.350 -0.014 0.000 0.284 1102 T C 1.091 175.704 174.700 -0.145 0.000 1.004 1102 T CA -0.539 61.433 62.100 -0.212 0.000 1.021 1102 T CB 1.108 69.846 68.868 -0.216 0.000 1.013 1102 T HN 0.666 nan 8.240 nan 0.000 0.527 1103 R N 0.580 121.049 120.500 -0.053 0.000 2.092 1103 R HA 0.008 4.340 4.340 -0.014 0.000 0.231 1103 R C 0.692 176.944 176.300 -0.080 0.000 1.119 1103 R CA 1.741 57.806 56.100 -0.057 0.000 0.970 1103 R CB -0.149 30.141 30.300 -0.016 0.000 0.864 1103 R HN 0.901 nan 8.270 nan 0.000 0.440 1104 D N -2.620 117.735 120.400 -0.074 0.000 2.563 1104 D HA 0.063 4.694 4.640 -0.014 0.000 0.256 1104 D C 0.460 176.708 176.300 -0.087 0.000 1.400 1104 D CA -0.051 53.904 54.000 -0.076 0.000 0.800 1104 D CB 0.187 40.960 40.800 -0.045 0.000 1.145 1104 D HN -0.002 nan 8.370 nan 0.000 0.501 1105 M N 0.784 120.321 119.600 -0.104 0.000 2.875 1105 M HA 0.453 4.924 4.480 -0.014 0.000 0.403 1105 M C 0.690 176.919 176.300 -0.119 0.000 1.304 1105 M CA -0.100 55.141 55.300 -0.099 0.000 0.854 1105 M CB 1.519 34.089 32.600 -0.050 0.000 1.415 1105 M HN 0.235 nan 8.290 nan 0.000 0.505 1106 G N 1.134 109.822 108.800 -0.187 0.000 2.547 1106 G HA2 -0.277 3.674 3.960 -0.014 0.000 0.271 1106 G HA3 -0.277 3.674 3.960 -0.014 0.000 0.271 1106 G C -0.844 173.845 174.900 -0.352 0.000 1.209 1106 G CA -0.294 44.650 45.100 -0.261 0.000 0.959 1106 G HN 0.538 nan 8.290 nan 0.000 0.563 1107 W N 0.979 122.237 121.300 -0.070 0.000 2.251 1107 W HA 0.562 5.213 4.660 -0.015 0.000 0.329 1107 W C 0.824 177.237 176.519 -0.176 0.000 1.234 1107 W CA 0.511 57.745 57.345 -0.184 0.000 1.228 1107 W CB 1.308 30.638 29.460 -0.217 0.000 1.135 1107 W HN 0.927 nan 8.180 nan 0.000 0.576 1108 G N 0.039 108.742 108.800 -0.161 0.000 2.766 1108 G HA2 0.683 4.634 3.960 -0.014 0.000 0.288 1108 G HA3 0.683 4.634 3.960 -0.014 0.000 0.288 1108 G C -2.020 172.885 174.900 0.008 0.000 1.408 1108 G CA -0.876 44.147 45.100 -0.129 0.000 0.852 1108 G HN 0.289 nan 8.290 nan 0.000 0.487 1109 V N 0.300 120.351 119.914 0.228 0.000 2.540 1109 V HA 0.682 4.794 4.120 -0.014 0.000 0.302 1109 V C 0.026 176.335 176.094 0.358 0.000 1.035 1109 V CA -0.818 61.663 62.300 0.301 0.000 0.873 1109 V CB 1.458 33.403 31.823 0.204 0.000 0.992 1109 V HN 1.041 nan 8.190 nan 0.000 0.428 1110 R N 2.090 122.766 120.500 0.292 0.000 2.892 1110 R HA 0.814 5.145 4.340 -0.014 0.000 0.265 1110 R C -0.396 175.921 176.300 0.030 0.000 1.025 1110 R CA -0.555 55.600 56.100 0.092 0.000 0.982 1110 R CB 1.725 31.933 30.300 -0.154 0.000 1.185 1110 R HN 0.530 nan 8.270 nan 0.000 0.484 1111 S N 0.729 116.425 115.700 -0.007 0.000 2.525 1111 S HA 0.267 4.729 4.470 -0.014 0.000 0.278 1111 S C 0.673 175.253 174.600 -0.035 0.000 1.234 1111 S CA -0.912 57.278 58.200 -0.017 0.000 1.058 1111 S CB 0.536 63.726 63.200 -0.017 0.000 0.983 1111 S HN 0.654 nan 8.310 nan 0.000 0.495 1112 L N 3.597 124.803 121.223 -0.028 0.000 2.509 1112 L HA 0.181 4.513 4.340 -0.014 0.000 0.222 1112 L C 0.996 177.850 176.870 -0.027 0.000 1.123 1112 L CA 0.108 54.928 54.840 -0.033 0.000 0.856 1112 L CB -0.203 41.842 42.059 -0.024 0.000 0.985 1112 L HN 0.720 nan 8.230 nan 0.000 0.456 1113 Q N -1.877 117.910 119.800 -0.021 0.000 2.496 1113 Q HA 0.374 4.706 4.340 -0.014 0.000 0.286 1113 Q C -1.276 174.716 176.000 -0.013 0.000 1.103 1113 Q CA -1.082 54.711 55.803 -0.015 0.000 0.813 1113 Q CB 1.424 30.155 28.738 -0.011 0.000 1.444 1113 Q HN -0.170 nan 8.270 nan 0.000 0.443 1114 D N 1.023 121.418 120.400 -0.007 0.000 2.390 1114 D HA 0.282 4.914 4.640 -0.014 0.000 0.249 1114 D C -0.652 175.650 176.300 0.003 0.000 1.144 1114 D CA 0.309 54.308 54.000 -0.002 0.000 0.880 1114 D CB 0.615 41.417 40.800 0.003 0.000 1.182 1114 D HN 0.399 nan 8.370 nan 0.000 0.451 1115 I N 4.336 124.910 120.570 0.006 0.000 2.382 1115 I HA 0.226 4.387 4.170 -0.014 0.000 0.285 1115 I C -2.240 173.895 176.117 0.029 0.000 1.007 1115 I CA -2.190 59.119 61.300 0.014 0.000 1.142 1115 I CB 1.834 39.837 38.000 0.006 0.000 1.289 1115 I HN 0.005 nan 8.210 nan 0.000 0.453 1116 P HA 0.108 nan 4.420 nan 0.000 0.270 1116 P C -2.434 174.907 177.300 0.069 0.000 1.223 1116 P CA -1.036 62.094 63.100 0.050 0.000 0.785 1116 P CB -0.307 31.425 31.700 0.053 0.000 0.923 1117 P HA -0.036 nan 4.420 nan 0.000 0.266 1117 P C 0.841 178.208 177.300 0.113 0.000 1.193 1117 P CA 1.109 64.262 63.100 0.089 0.000 0.770 1117 P CB 0.029 31.776 31.700 0.078 0.000 0.836 1118 G N 1.194 110.078 108.800 0.140 0.000 2.143 1118 G HA2 -0.199 3.752 3.960 -0.014 0.000 0.248 1118 G HA3 -0.199 3.752 3.960 -0.014 0.000 0.248 1118 G C 0.145 175.233 174.900 0.312 0.000 0.991 1118 G CA 0.145 45.341 45.100 0.160 0.000 0.689 1118 G HN 0.646 nan 8.290 nan 0.000 0.522 1119 T N 0.836 115.554 114.554 0.275 0.000 2.856 1119 T HA 0.472 4.814 4.350 -0.014 0.000 0.292 1119 T C 0.020 174.844 174.700 0.206 0.000 0.980 1119 T CA -0.301 61.944 62.100 0.242 0.000 1.091 1119 T CB 1.288 70.220 68.868 0.107 0.000 0.936 1119 T HN 0.525 nan 8.240 nan 0.000 0.503 1120 F N 4.319 124.199 119.950 -0.117 0.000 2.541 1120 F HA 0.281 4.799 4.527 -0.015 0.000 0.378 1120 F C 0.683 176.312 175.800 -0.285 0.000 1.068 1120 F CA -0.310 57.315 58.000 -0.625 0.000 1.199 1120 F CB 0.183 38.814 39.000 -0.615 0.000 1.091 1120 F HN 0.317 nan 8.300 nan 0.000 0.555 1121 V N 4.720 124.089 119.914 -0.908 0.000 2.599 1121 V HA 0.083 4.194 4.120 -0.014 0.000 0.237 1121 V C 0.511 176.067 176.094 -0.896 0.000 1.081 1121 V CA 1.139 63.045 62.300 -0.657 0.000 1.107 1121 V CB 0.105 31.771 31.823 -0.262 0.000 0.808 1121 V HN 0.993 nan 8.190 nan 0.000 0.486 1122 C N -1.361 117.433 119.300 -0.843 0.000 3.306 1122 C HA 0.693 5.144 4.460 -0.014 0.000 0.335 1122 C C -0.750 174.256 174.990 0.027 0.000 1.382 1122 C CA -1.110 57.638 59.018 -0.450 0.000 1.254 1122 C CB 1.371 29.047 27.740 -0.107 0.000 1.555 1122 C HN 0.510 nan 8.230 nan 0.000 0.463 1123 E N -0.165 120.147 120.200 0.186 0.000 2.191 1123 E HA 0.435 4.777 4.350 -0.014 0.000 0.274 1123 E C -1.720 174.968 176.600 0.147 0.000 0.948 1123 E CA -0.479 56.024 56.400 0.172 0.000 0.802 1123 E CB 1.245 31.032 29.700 0.145 0.000 1.137 1123 E HN 0.694 nan 8.360 nan 0.000 0.397 1124 Y N 4.106 124.355 120.300 -0.085 0.000 2.585 1124 Y HA 0.239 4.782 4.550 -0.013 0.000 0.354 1124 Y C -0.938 174.904 175.900 -0.096 0.000 1.024 1124 Y CA -0.034 58.041 58.100 -0.042 0.000 1.321 1124 Y CB 0.345 38.650 38.460 -0.259 0.000 1.151 1124 Y HN 0.207 nan 8.280 nan 0.000 0.525 1125 V N 5.447 125.162 119.914 -0.332 0.000 2.581 1125 V HA 0.910 5.021 4.120 -0.014 0.000 0.303 1125 V C 0.324 176.243 176.094 -0.292 0.000 1.041 1125 V CA 0.187 62.349 62.300 -0.230 0.000 0.907 1125 V CB 1.299 33.013 31.823 -0.183 0.000 0.994 1125 V HN 0.943 nan 8.190 nan 0.000 0.442 1126 G N 2.953 111.677 108.800 -0.127 0.000 2.393 1126 G HA2 0.270 4.222 3.960 -0.014 0.000 0.264 1126 G HA3 0.270 4.222 3.960 -0.014 0.000 0.264 1126 G C -1.285 173.636 174.900 0.036 0.000 1.221 1126 G CA -0.521 44.549 45.100 -0.050 0.000 0.912 1126 G HN 0.612 nan 8.290 nan 0.000 0.483 1127 E N 0.451 120.724 120.200 0.122 0.000 2.167 1127 E HA 0.452 4.794 4.350 -0.014 0.000 0.284 1127 E C -0.359 176.324 176.600 0.138 0.000 1.016 1127 E CA -0.417 56.058 56.400 0.125 0.000 0.817 1127 E CB 0.655 30.508 29.700 0.255 0.000 1.080 1127 E HN 0.325 nan 8.360 nan 0.000 0.397 1128 L N 7.319 128.602 121.223 0.100 0.000 2.313 1128 L HA 0.343 4.674 4.340 -0.014 0.000 0.282 1128 L C 0.299 177.289 176.870 0.200 0.000 1.092 1128 L CA -0.200 54.735 54.840 0.160 0.000 0.831 1128 L CB 0.135 42.254 42.059 0.101 0.000 1.159 1128 L HN 0.530 nan 8.230 nan 0.000 0.442 1129 I N -0.032 120.703 120.570 0.274 0.000 3.145 1129 I HA 0.621 4.782 4.170 -0.014 0.000 0.313 1129 I C 0.134 176.462 176.117 0.351 0.000 1.122 1129 I CA -0.802 60.662 61.300 0.273 0.000 0.987 1129 I CB 2.269 40.391 38.000 0.203 0.000 1.236 1129 I HN 0.512 nan 8.210 nan 0.000 0.453 1130 S N 0.578 116.430 115.700 0.253 0.000 2.603 1130 S HA 0.107 4.569 4.470 -0.014 0.000 0.268 1130 S C 0.592 175.193 174.600 0.002 0.000 1.317 1130 S CA 0.122 58.363 58.200 0.069 0.000 1.012 1130 S CB 1.411 64.622 63.200 0.018 0.000 0.926 1130 S HN 0.854 nan 8.310 nan 0.000 0.539 1131 D N 1.620 121.948 120.400 -0.120 0.000 2.133 1131 D HA -0.132 4.500 4.640 -0.014 0.000 0.195 1131 D C 1.861 178.143 176.300 -0.030 0.000 0.997 1131 D CA 1.968 55.929 54.000 -0.066 0.000 0.840 1131 D CB -0.415 40.314 40.800 -0.118 0.000 0.947 1131 D HN 0.533 nan 8.370 nan 0.000 0.452 1132 S N -0.359 115.317 115.700 -0.041 0.000 2.356 1132 S HA -0.198 4.263 4.470 -0.014 0.000 0.223 1132 S C 1.774 176.383 174.600 0.017 0.000 1.032 1132 S CA 1.409 59.601 58.200 -0.013 0.000 1.005 1132 S CB -0.407 62.785 63.200 -0.013 0.000 0.867 1132 S HN 0.362 nan 8.310 nan 0.000 0.449 1133 E N 1.974 122.197 120.200 0.037 0.000 2.077 1133 E HA -0.029 4.312 4.350 -0.014 0.000 0.193 1133 E C 1.945 178.589 176.600 0.072 0.000 0.989 1133 E CA 1.351 57.789 56.400 0.063 0.000 0.800 1133 E CB -0.565 29.189 29.700 0.090 0.000 0.746 1133 E HN 0.383 nan 8.360 nan 0.000 0.452 1134 A N 0.425 123.289 122.820 0.073 0.000 1.978 1134 A HA -0.186 4.125 4.320 -0.014 0.000 0.220 1134 A C 1.936 179.550 177.584 0.049 0.000 1.170 1134 A CA 1.856 53.940 52.037 0.078 0.000 0.636 1134 A CB -0.703 18.344 19.000 0.078 0.000 0.810 1134 A HN 0.300 nan 8.150 nan 0.000 0.448 1135 D N -0.910 119.508 120.400 0.029 0.000 2.348 1135 D HA -0.041 4.590 4.640 -0.014 0.000 0.216 1135 D C 1.499 177.809 176.300 0.017 0.000 0.970 1135 D CA 1.318 55.325 54.000 0.012 0.000 0.889 1135 D CB 0.149 40.950 40.800 0.001 0.000 0.912 1135 D HN 0.403 nan 8.370 nan 0.000 0.524 1136 V N -2.578 117.356 119.914 0.034 0.000 3.319 1136 V HA 0.386 4.497 4.120 -0.014 0.000 0.317 1136 V C 0.341 176.470 176.094 0.059 0.000 1.411 1136 V CA -0.525 61.798 62.300 0.038 0.000 1.112 1136 V CB 0.006 31.850 31.823 0.035 0.000 1.031 1136 V HN -0.145 nan 8.190 nan 0.000 0.448 1137 R N 2.239 122.783 120.500 0.074 0.000 2.272 1137 R HA 0.308 4.640 4.340 -0.014 0.000 0.334 1137 R C 0.888 177.235 176.300 0.079 0.000 1.117 1137 R CA -0.091 56.074 56.100 0.109 0.000 0.966 1137 R CB 1.027 31.409 30.300 0.136 0.000 1.049 1137 R HN 0.491 nan 8.270 nan 0.000 0.477 1138 E N 1.957 122.206 120.200 0.083 0.000 2.118 1138 E HA -0.168 4.174 4.350 -0.014 0.000 0.195 1138 E C -0.256 176.371 176.600 0.045 0.000 0.992 1138 E CA 1.209 57.642 56.400 0.054 0.000 0.804 1138 E CB 0.261 29.998 29.700 0.061 0.000 0.741 1138 E HN 0.555 nan 8.360 nan 0.000 0.458 1139 E N 2.141 122.382 120.200 0.068 0.000 1.941 1139 E HA 0.010 4.351 4.350 -0.014 0.000 0.275 1139 E C -0.151 176.473 176.600 0.040 0.000 1.113 1139 E CA -0.166 56.260 56.400 0.043 0.000 0.878 1139 E CB 0.328 30.041 29.700 0.022 0.000 1.070 1139 E HN 0.177 nan 8.360 nan 0.000 0.399 1140 D N 0.903 121.306 120.400 0.004 0.000 2.395 1140 D HA -0.002 4.629 4.640 -0.014 0.000 0.213 1140 D C 0.762 177.035 176.300 -0.045 0.000 1.110 1140 D CA -0.131 53.861 54.000 -0.013 0.000 0.835 1140 D CB 0.292 41.056 40.800 -0.060 0.000 0.965 1140 D HN 0.036 nan 8.370 nan 0.000 0.505 1141 S N -0.438 115.205 115.700 -0.094 0.000 2.515 1141 S HA -0.046 4.416 4.470 -0.014 0.000 0.231 1141 S C 0.309 174.652 174.600 -0.428 0.000 0.987 1141 S CA 0.372 58.425 58.200 -0.245 0.000 0.936 1141 S CB -0.322 62.603 63.200 -0.458 0.000 0.766 1141 S HN 0.417 nan 8.310 nan 0.000 0.528 1142 Y N 0.348 120.665 120.300 0.028 0.000 2.612 1142 Y HA 0.441 4.984 4.550 -0.011 0.000 0.250 1142 Y C 0.162 176.166 175.900 0.173 0.000 1.175 1142 Y CA -0.626 57.514 58.100 0.067 0.000 1.205 1142 Y CB 0.002 38.436 38.460 -0.044 0.000 1.201 1142 Y HN 0.050 nan 8.280 nan 0.000 0.532 1143 L N 0.680 122.020 121.223 0.196 0.000 2.349 1143 L HA 0.222 4.554 4.340 -0.014 0.000 0.275 1143 L C -0.856 176.104 176.870 0.150 0.000 1.115 1143 L CA 0.036 54.994 54.840 0.197 0.000 0.820 1143 L CB 0.767 42.894 42.059 0.112 0.000 1.135 1143 L HN 0.128 nan 8.230 nan 0.000 0.445 1144 F N 1.960 121.945 119.950 0.060 0.000 2.553 1144 F HA 0.297 4.819 4.527 -0.009 0.000 0.335 1144 F C -0.269 175.542 175.800 0.018 0.000 1.148 1144 F CA -1.072 56.891 58.000 -0.062 0.000 0.963 1144 F CB 1.191 40.007 39.000 -0.307 0.000 1.217 1144 F HN 0.426 nan 8.300 nan 0.000 0.441 1145 D N 5.815 126.344 120.400 0.215 0.000 2.390 1145 D HA 0.159 4.790 4.640 -0.014 0.000 0.249 1145 D C 1.065 177.559 176.300 0.323 0.000 1.144 1145 D CA 0.255 54.380 54.000 0.209 0.000 0.880 1145 D CB 1.648 42.495 40.800 0.079 0.000 1.182 1145 D HN 0.592 nan 8.370 nan 0.000 0.451 1146 L N 1.017 122.378 121.223 0.230 0.000 2.446 1146 L HA 0.089 4.420 4.340 -0.014 0.000 0.219 1146 L C 0.605 177.556 176.870 0.134 0.000 1.116 1146 L CA 0.548 55.495 54.840 0.178 0.000 0.844 1146 L CB 0.116 42.263 42.059 0.147 0.000 0.970 1146 L HN 0.297 nan 8.230 nan 0.000 0.457 1147 D N -1.605 118.863 120.400 0.113 0.000 2.927 1147 D HA 0.148 4.779 4.640 -0.014 0.000 0.219 1147 D C -0.142 176.194 176.300 0.061 0.000 1.248 1147 D CA -0.398 53.651 54.000 0.081 0.000 0.861 1147 D CB 1.150 41.987 40.800 0.061 0.000 1.677 1147 D HN -0.260 nan 8.370 nan 0.000 0.511 1148 N N 1.683 120.416 118.700 0.055 0.000 2.299 1148 N HA 0.065 4.796 4.740 -0.014 0.000 0.187 1148 N C 0.120 175.645 175.510 0.025 0.000 1.099 1148 N CA 0.188 53.261 53.050 0.039 0.000 0.867 1148 N CB 0.473 38.987 38.487 0.045 0.000 0.974 1148 N HN 0.329 nan 8.380 nan 0.000 0.477 1149 K N 0.713 121.127 120.400 0.023 0.000 2.118 1149 K HA 0.083 4.395 4.320 -0.014 0.000 0.240 1149 K C 0.127 176.727 176.600 -0.001 0.000 1.035 1149 K CA -0.321 55.974 56.287 0.013 0.000 0.899 1149 K CB 0.812 33.322 32.500 0.017 0.000 1.085 1149 K HN -0.018 nan 8.250 nan 0.000 0.498 1150 D N -0.920 119.477 120.400 -0.005 0.000 2.423 1150 D HA 0.343 4.974 4.640 -0.014 0.000 0.255 1150 D C 0.545 176.832 176.300 -0.022 0.000 1.174 1150 D CA 0.890 54.881 54.000 -0.015 0.000 1.008 1150 D CB 1.299 42.093 40.800 -0.011 0.000 1.101 1150 D HN 0.652 nan 8.370 nan 0.000 0.516 1151 G N 0.884 109.663 108.800 -0.035 0.000 2.445 1151 G HA2 -0.193 3.759 3.960 -0.014 0.000 0.212 1151 G HA3 -0.193 3.759 3.960 -0.014 0.000 0.212 1151 G C -0.454 174.400 174.900 -0.078 0.000 1.217 1151 G CA -0.203 44.873 45.100 -0.040 0.000 1.002 1151 G HN 0.566 nan 8.290 nan 0.000 0.574 1152 E N 0.140 120.294 120.200 -0.076 0.000 2.104 1152 E HA 0.467 4.809 4.350 -0.014 0.000 0.278 1152 E C -0.452 176.018 176.600 -0.216 0.000 1.127 1152 E CA -0.216 56.097 56.400 -0.146 0.000 0.897 1152 E CB 0.395 30.071 29.700 -0.041 0.000 1.043 1152 E HN 0.502 nan 8.360 nan 0.000 0.410 1153 V N 5.190 124.864 119.914 -0.400 0.000 2.925 1153 V HA 0.415 4.527 4.120 -0.014 0.000 0.311 1153 V C -1.182 174.558 176.094 -0.591 0.000 1.104 1153 V CA -0.729 61.385 62.300 -0.311 0.000 0.954 1153 V CB 1.689 33.432 31.823 -0.135 0.000 1.022 1153 V HN 0.555 nan 8.190 nan 0.000 0.427 1154 Y N 0.859 121.127 120.300 -0.054 0.000 2.630 1154 Y HA 0.794 5.337 4.550 -0.013 0.000 0.337 1154 Y C 0.146 176.094 175.900 0.080 0.000 1.051 1154 Y CA -0.604 57.504 58.100 0.015 0.000 1.121 1154 Y CB 2.026 40.474 38.460 -0.021 0.000 1.299 1154 Y HN 0.631 nan 8.280 nan 0.000 0.498 1155 C N 1.017 120.497 119.300 0.299 0.000 3.171 1155 C HA 0.651 5.102 4.460 -0.014 0.000 0.308 1155 C C -0.697 174.460 174.990 0.279 0.000 1.334 1155 C CA -1.157 58.014 59.018 0.255 0.000 1.473 1155 C CB 1.652 29.510 27.740 0.197 0.000 1.866 1155 C HN 0.586 nan 8.230 nan 0.000 0.465 1156 I N 1.896 122.642 120.570 0.295 0.000 2.362 1156 I HA 0.280 4.442 4.170 -0.014 0.000 0.289 1156 I C -0.848 175.469 176.117 0.334 0.000 0.994 1156 I CA 0.278 61.755 61.300 0.295 0.000 1.158 1156 I CB 1.119 39.304 38.000 0.309 0.000 1.315 1156 I HN 0.576 nan 8.210 nan 0.000 0.451 1157 D N 5.556 126.112 120.400 0.260 0.000 2.373 1157 D HA 0.412 5.043 4.640 -0.014 0.000 0.227 1157 D C 0.374 176.772 176.300 0.164 0.000 1.091 1157 D CA -0.310 53.834 54.000 0.240 0.000 0.840 1157 D CB 1.909 42.844 40.800 0.226 0.000 1.060 1157 D HN 0.614 nan 8.370 nan 0.000 0.502 1158 A N 4.230 127.125 122.820 0.126 0.000 2.379 1158 A HA 0.066 4.378 4.320 -0.014 0.000 0.236 1158 A C 1.853 179.217 177.584 -0.366 0.000 1.272 1158 A CA -0.075 51.884 52.037 -0.130 0.000 0.886 1158 A CB -0.069 18.738 19.000 -0.322 0.000 0.962 1158 A HN 0.448 nan 8.150 nan 0.000 0.504 1159 R N -0.078 120.223 120.500 -0.331 0.000 2.070 1159 R HA -0.053 4.279 4.340 -0.014 0.000 0.233 1159 R C 0.932 176.756 176.300 -0.794 0.000 1.137 1159 R CA 2.278 57.928 56.100 -0.751 0.000 0.945 1159 R CB -0.690 29.169 30.300 -0.736 0.000 0.845 1159 R HN 0.422 nan 8.270 nan 0.000 0.430 1160 F N -2.000 117.807 119.950 -0.237 0.000 2.446 1160 F HA 0.277 4.795 4.527 -0.014 0.000 0.292 1160 F C 0.013 175.404 175.800 -0.682 0.000 1.096 1160 F CA 0.068 57.804 58.000 -0.440 0.000 1.438 1160 F CB 0.148 38.853 39.000 -0.492 0.000 1.107 1160 F HN -0.139 nan 8.300 nan 0.000 0.546 1161 Y N -0.313 120.036 120.300 0.081 0.000 2.346 1161 Y HA 0.661 5.203 4.550 -0.015 0.000 0.332 1161 Y C 0.306 176.137 175.900 -0.116 0.000 0.985 1161 Y CA -1.436 56.665 58.100 0.002 0.000 1.112 1161 Y CB 1.641 40.099 38.460 -0.004 0.000 1.170 1161 Y HN -0.028 nan 8.280 nan 0.000 0.447 1162 G N 2.032 110.799 108.800 -0.054 0.000 2.559 1162 G HA2 0.411 4.363 3.960 -0.014 0.000 0.291 1162 G HA3 0.411 4.363 3.960 -0.014 0.000 0.291 1162 G C -1.618 172.985 174.900 -0.495 0.000 1.424 1162 G CA -1.042 43.878 45.100 -0.301 0.000 0.786 1162 G HN 0.568 nan 8.290 nan 0.000 0.485 1163 N N -1.680 116.661 118.700 -0.599 0.000 2.938 1163 N HA 0.366 5.097 4.740 -0.014 0.000 0.335 1163 N C 1.315 176.626 175.510 -0.332 0.000 1.358 1163 N CA 0.011 52.548 53.050 -0.856 0.000 0.812 1163 N CB 0.859 39.017 38.487 -0.549 0.000 1.233 1163 N HN 0.695 nan 8.380 nan 0.000 0.593 1164 V N 0.588 120.536 119.914 0.057 0.000 2.568 1164 V HA -0.220 3.892 4.120 -0.014 0.000 0.253 1164 V C 2.176 178.367 176.094 0.161 0.000 1.072 1164 V CA 2.964 65.429 62.300 0.276 0.000 1.084 1164 V CB -1.337 30.663 31.823 0.295 0.000 0.676 1164 V HN 0.816 nan 8.190 nan 0.000 0.469 1165 S N 1.531 117.247 115.700 0.026 0.000 2.474 1165 S HA -0.240 4.222 4.470 -0.014 0.000 0.235 1165 S C 1.987 176.650 174.600 0.104 0.000 0.997 1165 S CA 1.186 59.432 58.200 0.077 0.000 0.949 1165 S CB -0.757 62.554 63.200 0.186 0.000 0.766 1165 S HN 0.869 nan 8.310 nan 0.000 0.517 1166 R N 0.023 120.420 120.500 -0.172 0.000 2.193 1166 R HA 0.011 4.343 4.340 -0.014 0.000 0.229 1166 R C 0.813 177.051 176.300 -0.103 0.000 1.110 1166 R CA 1.239 57.220 56.100 -0.199 0.000 0.988 1166 R CB -0.677 29.216 30.300 -0.679 0.000 0.871 1166 R HN 0.499 nan 8.270 nan 0.000 0.458 1167 F N 1.221 121.241 119.950 0.117 0.000 2.727 1167 F HA 0.373 4.892 4.527 -0.014 0.000 0.302 1167 F C 0.644 176.542 175.800 0.164 0.000 1.097 1167 F CA -0.682 57.403 58.000 0.141 0.000 1.330 1167 F CB 0.298 39.338 39.000 0.066 0.000 1.084 1167 F HN -0.145 nan 8.300 nan 0.000 0.578 1168 I N 1.242 122.007 120.570 0.326 0.000 2.452 1168 I HA 0.006 4.168 4.170 -0.014 0.000 0.287 1168 I C 0.153 176.457 176.117 0.313 0.000 1.079 1168 I CA 0.108 61.577 61.300 0.281 0.000 1.387 1168 I CB 0.078 38.212 38.000 0.225 0.000 1.404 1168 I HN 0.090 nan 8.210 nan 0.000 0.522 1169 N N 4.472 123.290 118.700 0.197 0.000 2.467 1169 N HA 0.060 4.792 4.740 -0.014 0.000 0.262 1169 N C 0.050 175.465 175.510 -0.158 0.000 1.234 1169 N CA -0.531 52.567 53.050 0.080 0.000 0.952 1169 N CB 0.463 38.981 38.487 0.051 0.000 1.158 1169 N HN 0.547 nan 8.380 nan 0.000 0.463 1170 H N 1.515 120.148 119.070 -0.729 0.000 2.764 1170 H HA 0.049 4.600 4.556 -0.009 0.000 0.341 1170 H C -1.046 174.105 175.328 -0.295 0.000 1.072 1170 H CA 0.437 55.895 56.048 -0.983 0.000 1.444 1170 H CB 0.444 29.411 29.762 -1.325 0.000 1.458 1170 H HN 0.542 nan 8.280 nan 0.000 0.572 1171 H N 4.220 122.686 119.070 -1.007 0.000 2.771 1171 H HA 0.154 4.702 4.556 -0.012 0.000 0.361 1171 H C 0.139 175.064 175.328 -0.672 0.000 1.108 1171 H CA -0.559 55.116 56.048 -0.621 0.000 1.201 1171 H CB 1.586 31.194 29.762 -0.257 0.000 1.681 1171 H HN 0.717 nan 8.280 nan 0.000 0.534 1172 C N 1.743 120.778 119.300 -0.442 0.000 2.468 1172 C HA 0.052 4.503 4.460 -0.014 0.000 0.277 1172 C C 0.803 175.821 174.990 0.046 0.000 1.400 1172 C CA 0.307 59.244 59.018 -0.134 0.000 1.770 1172 C CB -0.304 27.369 27.740 -0.112 0.000 1.905 1172 C HN 0.544 nan 8.230 nan 0.000 0.519 1173 E N 1.204 121.572 120.200 0.280 0.000 3.167 1173 E HA 0.243 4.584 4.350 -0.014 0.000 0.212 1173 E C -2.462 174.221 176.600 0.138 0.000 1.143 1173 E CA -1.307 55.219 56.400 0.209 0.000 1.002 1173 E CB 0.417 30.219 29.700 0.169 0.000 1.315 1173 E HN 0.450 nan 8.360 nan 0.000 0.422 1174 P HA 0.102 nan 4.420 nan 0.000 0.275 1174 P C 0.263 177.578 177.300 0.025 0.000 1.228 1174 P CA -0.280 62.846 63.100 0.042 0.000 0.786 1174 P CB 0.881 32.665 31.700 0.139 0.000 0.927 1175 N N 1.408 120.101 118.700 -0.011 0.000 2.280 1175 N HA 0.079 4.811 4.740 -0.014 0.000 0.192 1175 N C 0.050 175.619 175.510 0.099 0.000 1.109 1175 N CA 0.302 53.366 53.050 0.025 0.000 0.855 1175 N CB -0.179 38.293 38.487 -0.024 0.000 0.974 1175 N HN 0.309 nan 8.380 nan 0.000 0.482 1176 L N -0.195 121.127 121.223 0.165 0.000 2.341 1176 L HA 0.647 4.979 4.340 -0.014 0.000 0.267 1176 L C -0.929 176.152 176.870 0.352 0.000 1.009 1176 L CA -1.362 53.630 54.840 0.252 0.000 0.819 1176 L CB 2.536 44.729 42.059 0.224 0.000 1.323 1176 L HN -0.165 nan 8.230 nan 0.000 0.425 1177 V N 3.420 123.563 119.914 0.381 0.000 2.588 1177 V HA 0.613 4.725 4.120 -0.014 0.000 0.304 1177 V C -2.387 173.913 176.094 0.343 0.000 1.042 1177 V CA -1.991 60.531 62.300 0.369 0.000 0.877 1177 V CB 2.829 34.825 31.823 0.289 0.000 0.996 1177 V HN 0.537 nan 8.190 nan 0.000 0.425 1178 P HA 0.339 nan 4.420 nan 0.000 0.280 1178 P C -1.146 176.173 177.300 0.032 0.000 1.244 1178 P CA -0.044 62.999 63.100 -0.096 0.000 0.784 1178 P CB 1.546 33.174 31.700 -0.120 0.000 0.913 1179 V N 4.813 124.730 119.914 0.005 0.000 2.656 1179 V HA 0.396 4.507 4.120 -0.014 0.000 0.307 1179 V C 0.612 176.676 176.094 -0.051 0.000 1.051 1179 V CA -0.902 61.441 62.300 0.071 0.000 0.893 1179 V CB 2.070 34.007 31.823 0.190 0.000 0.999 1179 V HN 0.437 nan 8.190 nan 0.000 0.426 1180 R N 2.429 122.885 120.500 -0.073 0.000 2.265 1180 R HA 0.687 5.018 4.340 -0.014 0.000 0.314 1180 R C -1.107 175.019 176.300 -0.290 0.000 1.053 1180 R CA -0.280 55.696 56.100 -0.206 0.000 0.931 1180 R CB 1.405 31.619 30.300 -0.142 0.000 1.024 1180 R HN 0.519 nan 8.270 nan 0.000 0.457 1181 V N 4.224 123.840 119.914 -0.497 0.000 2.789 1181 V HA 0.493 4.604 4.120 -0.014 0.000 0.311 1181 V C -0.896 174.690 176.094 -0.847 0.000 1.073 1181 V CA -0.860 61.167 62.300 -0.455 0.000 0.921 1181 V CB 1.862 33.566 31.823 -0.198 0.000 1.009 1181 V HN 0.516 nan 8.190 nan 0.000 0.426 1182 F N 3.153 122.900 119.950 -0.339 0.000 2.495 1182 F HA 0.723 5.241 4.527 -0.015 0.000 0.327 1182 F C 0.531 176.230 175.800 -0.169 0.000 1.103 1182 F CA -0.406 57.396 58.000 -0.329 0.000 0.949 1182 F CB 2.046 40.769 39.000 -0.463 0.000 1.142 1182 F HN 0.404 nan 8.300 nan 0.000 0.457 1183 M N 1.139 120.729 119.600 -0.017 0.000 2.953 1183 M HA 0.329 4.801 4.480 -0.014 0.000 0.166 1183 M C 1.797 178.145 176.300 0.081 0.000 2.045 1183 M CA 0.471 55.791 55.300 0.034 0.000 1.492 1183 M CB -0.310 32.277 32.600 -0.021 0.000 1.172 1183 M HN 0.581 nan 8.290 nan 0.000 0.615 1184 A N 0.048 122.905 122.820 0.062 0.000 2.066 1184 A HA -0.008 4.303 4.320 -0.014 0.000 0.218 1184 A C 0.496 178.245 177.584 0.275 0.000 1.157 1184 A CA 1.427 53.589 52.037 0.208 0.000 0.670 1184 A CB -1.011 18.082 19.000 0.155 0.000 0.804 1184 A HN 0.745 nan 8.150 nan 0.000 0.453 1185 H N -4.291 114.912 119.070 0.221 0.000 2.907 1185 H HA 0.726 5.273 4.556 -0.015 0.000 0.361 1185 H C -0.665 174.839 175.328 0.295 0.000 1.194 1185 H CA -0.919 55.261 56.048 0.219 0.000 1.152 1185 H CB 0.815 30.678 29.762 0.168 0.000 1.867 1185 H HN -0.013 nan 8.280 nan 0.000 0.561 1186 Q N 0.106 120.166 119.800 0.434 0.000 2.106 1186 Q HA 0.132 4.464 4.340 -0.014 0.000 0.273 1186 Q C -0.865 175.274 176.000 0.231 0.000 0.853 1186 Q CA -0.402 55.552 55.803 0.252 0.000 1.118 1186 Q CB 0.848 29.702 28.738 0.194 0.000 1.240 1186 Q HN 0.560 nan 8.270 nan 0.000 0.445 1187 D N 1.220 121.965 120.400 0.575 0.000 2.344 1187 D HA 0.035 4.666 4.640 -0.014 0.000 0.253 1187 D C 0.806 177.365 176.300 0.432 0.000 1.255 1187 D CA 0.097 54.336 54.000 0.400 0.000 0.894 1187 D CB 0.877 41.879 40.800 0.337 0.000 1.067 1187 D HN 0.343 nan 8.370 nan 0.000 0.492 1188 L N 3.643 124.978 121.223 0.187 0.000 2.450 1188 L HA -0.076 4.255 4.340 -0.014 0.000 0.224 1188 L C 2.276 179.290 176.870 0.241 0.000 1.149 1188 L CA 0.555 55.507 54.840 0.187 0.000 0.816 1188 L CB -0.112 41.986 42.059 0.064 0.000 0.932 1188 L HN 0.268 nan 8.230 nan 0.000 0.449 1189 R N -0.471 120.085 120.500 0.093 0.000 2.236 1189 R HA -0.017 4.314 4.340 -0.014 0.000 0.208 1189 R C 0.021 176.064 176.300 -0.428 0.000 1.036 1189 R CA 0.760 56.724 56.100 -0.228 0.000 1.001 1189 R CB 0.112 30.081 30.300 -0.553 0.000 0.896 1189 R HN 0.173 nan 8.270 nan 0.000 0.464 1190 F N 1.262 121.365 119.950 0.255 0.000 2.597 1190 F HA 0.312 4.831 4.527 -0.013 0.000 0.336 1190 F C -2.152 173.772 175.800 0.208 0.000 1.432 1190 F CA -2.898 55.215 58.000 0.188 0.000 1.120 1190 F CB 0.801 39.836 39.000 0.057 0.000 1.253 1190 F HN -0.194 nan 8.300 nan 0.000 0.546 1191 P HA 0.158 nan 4.420 nan 0.000 0.272 1191 P C -0.270 176.856 177.300 -0.290 0.000 1.223 1191 P CA -0.204 62.605 63.100 -0.485 0.000 0.784 1191 P CB 1.115 32.582 31.700 -0.390 0.000 0.923 1192 R N 1.394 121.633 120.500 -0.435 0.000 2.486 1192 R HA 0.514 4.845 4.340 -0.014 0.000 0.286 1192 R C -0.084 176.021 176.300 -0.325 0.000 0.999 1192 R CA -0.926 55.006 56.100 -0.280 0.000 0.993 1192 R CB 0.829 30.990 30.300 -0.232 0.000 1.084 1192 R HN 0.422 nan 8.270 nan 0.000 0.487 1193 I N 2.451 122.820 120.570 -0.336 0.000 2.307 1193 I HA 0.290 4.451 4.170 -0.014 0.000 0.289 1193 I C 0.044 175.878 176.117 -0.470 0.000 1.021 1193 I CA -0.430 60.569 61.300 -0.502 0.000 1.224 1193 I CB 0.946 38.418 38.000 -0.880 0.000 1.376 1193 I HN 0.635 nan 8.210 nan 0.000 0.470 1194 A N 7.274 129.888 122.820 -0.343 0.000 2.288 1194 A HA 0.755 5.066 4.320 -0.014 0.000 0.320 1194 A C -0.884 176.562 177.584 -0.230 0.000 1.217 1194 A CA -0.419 51.534 52.037 -0.140 0.000 0.840 1194 A CB 0.404 19.416 19.000 0.021 0.000 1.179 1194 A HN 0.427 nan 8.150 nan 0.000 0.504 1195 F N 1.722 121.670 119.950 -0.003 0.000 2.411 1195 F HA 0.557 5.074 4.527 -0.016 0.000 0.350 1195 F C -0.231 175.495 175.800 -0.124 0.000 1.114 1195 F CA 0.021 58.000 58.000 -0.034 0.000 1.135 1195 F CB 0.832 39.768 39.000 -0.108 0.000 1.120 1195 F HN 0.442 nan 8.300 nan 0.000 0.495 1196 F N 0.750 120.835 119.950 0.224 0.000 2.522 1196 F HA 0.439 4.957 4.527 -0.015 0.000 0.324 1196 F C 0.297 176.172 175.800 0.125 0.000 1.077 1196 F CA -1.061 57.029 58.000 0.149 0.000 0.944 1196 F CB 1.833 40.871 39.000 0.063 0.000 1.175 1196 F HN 0.408 nan 8.300 nan 0.000 0.468 1197 S N -0.741 115.114 115.700 0.258 0.000 2.564 1197 S HA 0.157 4.618 4.470 -0.014 0.000 0.278 1197 S C 0.752 175.457 174.600 0.175 0.000 1.333 1197 S CA -0.004 58.299 58.200 0.172 0.000 1.048 1197 S CB 1.097 64.362 63.200 0.110 0.000 0.900 1197 S HN 0.826 nan 8.310 nan 0.000 0.505 1198 T N -0.833 113.807 114.554 0.143 0.000 3.060 1198 T HA 0.282 4.623 4.350 -0.014 0.000 0.249 1198 T C 0.464 175.221 174.700 0.095 0.000 1.079 1198 T CA -0.298 61.879 62.100 0.129 0.000 1.013 1198 T CB -0.484 68.460 68.868 0.127 0.000 0.975 1198 T HN 0.976 nan 8.240 nan 0.000 0.518 1199 R N -0.800 119.748 120.500 0.079 0.000 2.756 1199 R HA 0.610 4.941 4.340 -0.014 0.000 0.273 1199 R C -1.705 174.625 176.300 0.050 0.000 1.030 1199 R CA -1.231 54.904 56.100 0.059 0.000 0.887 1199 R CB 0.106 30.431 30.300 0.042 0.000 1.274 1199 R HN 0.051 nan 8.270 nan 0.000 0.461 1200 L N 1.674 122.921 121.223 0.039 0.000 2.513 1200 L HA 0.323 4.655 4.340 -0.014 0.000 0.272 1200 L C -0.783 176.097 176.870 0.018 0.000 1.187 1200 L CA 0.492 55.350 54.840 0.030 0.000 0.895 1200 L CB 0.186 42.260 42.059 0.025 0.000 1.147 1200 L HN 0.499 nan 8.230 nan 0.000 0.483 1201 I N 5.573 126.153 120.570 0.015 0.000 2.312 1201 I HA 0.263 4.424 4.170 -0.014 0.000 0.290 1201 I C 0.223 176.338 176.117 -0.003 0.000 1.008 1201 I CA -0.513 60.788 61.300 0.002 0.000 1.226 1201 I CB 0.861 38.863 38.000 0.003 0.000 1.371 1201 I HN 0.631 nan 8.210 nan 0.000 0.468 1202 E N 4.600 124.794 120.200 -0.010 0.000 2.366 1202 E HA 0.391 4.732 4.350 -0.014 0.000 0.266 1202 E C 0.056 176.643 176.600 -0.021 0.000 1.051 1202 E CA -0.668 55.725 56.400 -0.012 0.000 0.884 1202 E CB 1.155 30.847 29.700 -0.013 0.000 1.006 1202 E HN 0.700 nan 8.360 nan 0.000 0.417 1203 A N 1.714 124.521 122.820 -0.021 0.000 2.584 1203 A HA 0.284 4.596 4.320 -0.014 0.000 0.239 1203 A C 1.287 178.845 177.584 -0.044 0.000 1.043 1203 A CA 0.952 52.971 52.037 -0.030 0.000 0.756 1203 A CB -0.587 18.398 19.000 -0.025 0.000 0.963 1203 A HN 0.857 nan 8.150 nan 0.000 0.511 1204 G N 1.386 110.148 108.800 -0.064 0.000 2.258 1204 G HA2 -0.203 3.748 3.960 -0.014 0.000 0.233 1204 G HA3 -0.203 3.748 3.960 -0.014 0.000 0.233 1204 G C 0.191 175.024 174.900 -0.112 0.000 1.006 1204 G CA 0.341 45.381 45.100 -0.100 0.000 0.620 1204 G HN 0.880 nan 8.290 nan 0.000 0.511 1205 E N 1.184 121.344 120.200 -0.066 0.000 2.384 1205 E HA 0.263 4.605 4.350 -0.014 0.000 0.266 1205 E C 0.581 177.167 176.600 -0.023 0.000 1.012 1205 E CA -0.127 56.246 56.400 -0.044 0.000 0.901 1205 E CB 0.527 30.208 29.700 -0.032 0.000 0.967 1205 E HN 0.513 nan 8.360 nan 0.000 0.435 1206 Q N 3.158 122.971 119.800 0.022 0.000 2.332 1206 Q HA 0.135 4.466 4.340 -0.014 0.000 0.263 1206 Q C -0.693 175.350 176.000 0.073 0.000 0.979 1206 Q CA -0.341 55.536 55.803 0.123 0.000 0.885 1206 Q CB 0.596 29.469 28.738 0.225 0.000 1.218 1206 Q HN 0.450 nan 8.270 nan 0.000 0.405 1207 L N 2.653 123.935 121.223 0.098 0.000 2.397 1207 L HA 0.561 4.893 4.340 -0.014 0.000 0.271 1207 L C 0.545 177.458 176.870 0.071 0.000 1.148 1207 L CA -0.234 54.641 54.840 0.058 0.000 0.825 1207 L CB 0.933 43.020 42.059 0.047 0.000 1.117 1207 L HN 0.788 nan 8.230 nan 0.000 0.456 1208 G N 2.057 110.889 108.800 0.054 0.000 2.718 1208 G HA2 0.642 4.594 3.960 -0.014 0.000 0.295 1208 G HA3 0.642 4.594 3.960 -0.014 0.000 0.295 1208 G C -1.571 173.440 174.900 0.185 0.000 1.421 1208 G CA -0.462 44.688 45.100 0.082 0.000 0.902 1208 G HN 0.516 nan 8.290 nan 0.000 0.501 1209 F N -0.350 119.622 119.950 0.037 0.000 2.640 1209 F HA 0.775 5.295 4.527 -0.012 0.000 0.324 1209 F C -1.014 174.855 175.800 0.114 0.000 1.077 1209 F CA -1.445 56.631 58.000 0.126 0.000 0.965 1209 F CB 2.023 41.180 39.000 0.261 0.000 1.351 1209 F HN 0.361 nan 8.300 nan 0.000 0.487 1210 D N 1.330 121.861 120.400 0.219 0.000 2.365 1210 D HA 0.114 4.745 4.640 -0.014 0.000 0.237 1210 D C 0.537 177.022 176.300 0.309 0.000 1.190 1210 D CA -0.017 54.086 54.000 0.171 0.000 0.867 1210 D CB 0.273 41.230 40.800 0.262 0.000 1.050 1210 D HN 0.518 nan 8.370 nan 0.000 0.491 1211 Y N 3.054 123.368 120.300 0.024 0.000 2.333 1211 Y HA 0.060 4.599 4.550 -0.018 0.000 0.290 1211 Y C 1.902 177.768 175.900 -0.056 0.000 1.144 1211 Y CA 0.873 58.789 58.100 -0.306 0.000 1.228 1211 Y CB -0.715 37.269 38.460 -0.794 0.000 0.985 1211 Y HN 0.657 nan 8.280 nan 0.000 0.542 1212 G N -0.188 108.801 108.800 0.315 0.000 2.712 1212 G HA2 -0.191 3.760 3.960 -0.014 0.000 0.683 1212 G HA3 -0.191 3.760 3.960 -0.014 0.000 0.683 1212 G C 0.446 175.505 174.900 0.265 0.000 1.320 1212 G CA -0.189 45.066 45.100 0.258 0.000 0.847 1212 G HN 0.090 nan 8.290 nan 0.000 0.553 1213 E N 0.045 120.373 120.200 0.213 0.000 2.152 1213 E HA -0.075 4.266 4.350 -0.014 0.000 0.192 1213 E C 2.556 179.226 176.600 0.117 0.000 0.983 1213 E CA 0.877 57.396 56.400 0.198 0.000 0.818 1213 E CB -0.096 29.698 29.700 0.156 0.000 0.758 1213 E HN 0.414 nan 8.360 nan 0.000 0.467 1214 R N -0.078 120.464 120.500 0.069 0.000 2.285 1214 R HA -0.012 4.319 4.340 -0.014 0.000 0.213 1214 R C 1.882 178.159 176.300 -0.038 0.000 1.068 1214 R CA 0.297 56.400 56.100 0.006 0.000 1.004 1214 R CB -0.811 29.483 30.300 -0.010 0.000 0.873 1214 R HN 0.250 nan 8.270 nan 0.000 0.467 1215 F N -1.291 118.542 119.950 -0.194 0.000 2.188 1215 F HA -0.027 4.495 4.527 -0.008 0.000 0.289 1215 F C 1.530 177.052 175.800 -0.464 0.000 1.082 1215 F CA 0.763 58.540 58.000 -0.370 0.000 1.282 1215 F CB -0.187 38.532 39.000 -0.469 0.000 1.060 1215 F HN -0.106 nan 8.300 nan 0.000 0.493 1216 W N 1.083 122.328 121.300 -0.092 0.000 2.519 1216 W HA -0.079 4.562 4.660 -0.032 0.000 0.266 1216 W C 1.947 178.319 176.519 -0.246 0.000 1.253 1216 W CA 0.601 57.774 57.345 -0.287 0.000 1.274 1216 W CB -0.342 28.776 29.460 -0.569 0.000 1.114 1216 W HN -0.009 nan 8.180 nan 0.000 0.596 1217 D N 0.166 120.570 120.400 0.007 0.000 2.149 1217 D HA -0.183 4.449 4.640 -0.014 0.000 0.198 1217 D C 2.041 178.267 176.300 -0.124 0.000 0.990 1217 D CA 1.366 55.348 54.000 -0.031 0.000 0.839 1217 D CB -0.140 40.646 40.800 -0.024 0.000 0.948 1217 D HN 0.081 nan 8.370 nan 0.000 0.460 1218 I N 0.260 120.682 120.570 -0.246 0.000 2.512 1218 I HA -0.068 4.093 4.170 -0.014 0.000 0.247 1218 I C 2.029 177.899 176.117 -0.412 0.000 1.094 1218 I CA 0.668 61.786 61.300 -0.303 0.000 1.427 1218 I CB -0.515 37.281 38.000 -0.341 0.000 1.149 1218 I HN -0.091 nan 8.210 nan 0.000 0.438 1219 K N 1.136 121.126 120.400 -0.684 0.000 2.228 1219 K HA 0.052 4.364 4.320 -0.014 0.000 0.202 1219 K C 2.006 178.154 176.600 -0.752 0.000 1.051 1219 K CA 0.968 56.700 56.287 -0.925 0.000 0.960 1219 K CB -0.550 31.010 32.500 -1.567 0.000 0.743 1219 K HN 0.347 nan 8.250 nan 0.000 0.458 1220 G N 1.821 110.443 108.800 -0.297 0.000 2.470 1220 G HA2 -0.235 3.716 3.960 -0.014 0.000 0.220 1220 G HA3 -0.235 3.716 3.960 -0.014 0.000 0.220 1220 G C 1.407 176.244 174.900 -0.104 0.000 1.121 1220 G CA 0.442 45.523 45.100 -0.032 0.000 0.766 1220 G HN 0.309 nan 8.290 nan 0.000 0.553 1221 K N -0.516 119.794 120.400 -0.150 0.000 2.432 1221 K HA 0.225 4.536 4.320 -0.014 0.000 0.196 1221 K C 1.915 178.457 176.600 -0.096 0.000 1.038 1221 K CA 0.261 56.487 56.287 -0.101 0.000 0.986 1221 K CB 0.067 32.510 32.500 -0.095 0.000 0.782 1221 K HN 0.323 nan 8.250 nan 0.000 0.485 1222 L N -0.719 120.402 121.223 -0.170 0.000 2.467 1222 L HA 0.222 4.553 4.340 -0.014 0.000 0.213 1222 L C 0.271 177.200 176.870 0.099 0.000 1.053 1222 L CA -0.158 54.647 54.840 -0.059 0.000 0.847 1222 L CB 0.331 42.358 42.059 -0.053 0.000 1.075 1222 L HN 0.019 nan 8.230 nan 0.000 0.479 1223 F N -2.466 117.518 119.950 0.057 0.000 2.713 1223 F HA 0.638 5.167 4.527 0.003 0.000 0.311 1223 F C -0.529 175.389 175.800 0.197 0.000 1.141 1223 F CA -1.428 56.632 58.000 0.099 0.000 0.939 1223 F CB 0.678 39.729 39.000 0.085 0.000 1.325 1223 F HN -0.194 nan 8.300 nan 0.000 0.453 1224 S N 0.095 116.040 115.700 0.409 0.000 2.651 1224 S HA 0.517 4.978 4.470 -0.014 0.000 0.291 1224 S C -0.489 174.304 174.600 0.322 0.000 1.141 1224 S CA -0.828 57.517 58.200 0.241 0.000 1.027 1224 S CB 1.424 64.686 63.200 0.104 0.000 1.043 1224 S HN 1.142 nan 8.310 nan 0.000 0.530 1225 C N 1.992 121.290 119.300 -0.004 0.000 2.648 1225 C HA 0.388 4.840 4.460 -0.014 0.000 0.419 1225 C C 1.208 176.215 174.990 0.028 0.000 1.352 1225 C CA -0.333 58.667 59.018 -0.029 0.000 1.816 1225 C CB -0.857 26.635 27.740 -0.413 0.000 2.598 1225 C HN 1.000 nan 8.230 nan 0.000 0.598 1226 R N 3.770 124.317 120.500 0.078 0.000 2.633 1226 R HA 0.113 4.444 4.340 -0.014 0.000 0.348 1226 R C 1.617 177.904 176.300 -0.022 0.000 1.100 1226 R CA 0.221 56.334 56.100 0.023 0.000 1.068 1226 R CB -0.312 30.010 30.300 0.036 0.000 1.351 1226 R HN 0.992 nan 8.270 nan 0.000 0.575 1227 C N -1.497 117.752 119.300 -0.086 0.000 2.419 1227 C HA 0.122 4.574 4.460 -0.014 0.000 0.281 1227 C C 1.760 176.634 174.990 -0.194 0.000 1.336 1227 C CA 0.685 59.568 59.018 -0.226 0.000 1.770 1227 C CB -0.709 26.678 27.740 -0.588 0.000 1.929 1227 C HN 0.680 nan 8.230 nan 0.000 0.509 1228 G N 0.239 108.956 108.800 -0.138 0.000 2.176 1228 G HA2 -0.229 3.722 3.960 -0.014 0.000 0.253 1228 G HA3 -0.229 3.722 3.960 -0.014 0.000 0.253 1228 G C 0.291 175.154 174.900 -0.061 0.000 0.979 1228 G CA 0.596 45.657 45.100 -0.066 0.000 0.641 1228 G HN 1.127 nan 8.290 nan 0.000 0.530 1229 S N 0.952 116.574 115.700 -0.131 0.000 2.549 1229 S HA 0.446 4.908 4.470 -0.014 0.000 0.283 1229 S C 0.051 174.620 174.600 -0.053 0.000 1.320 1229 S CA -0.164 57.999 58.200 -0.061 0.000 1.058 1229 S CB 1.033 64.177 63.200 -0.092 0.000 0.882 1229 S HN 0.105 nan 8.310 nan 0.000 0.498 1230 P HA -0.037 nan 4.420 nan 0.000 0.219 1230 P C 0.206 177.481 177.300 -0.042 0.000 1.146 1230 P CA 1.234 64.317 63.100 -0.028 0.000 0.808 1230 P CB 0.094 31.787 31.700 -0.012 0.000 0.779 1231 K N -1.388 118.987 120.400 -0.041 0.000 2.446 1231 K HA 0.117 4.428 4.320 -0.014 0.000 0.203 1231 K C 0.164 176.709 176.600 -0.091 0.000 1.027 1231 K CA -0.403 55.852 56.287 -0.053 0.000 1.166 1231 K CB -0.476 32.008 32.500 -0.027 0.000 0.869 1231 K HN 0.110 nan 8.250 nan 0.000 0.504 1232 C N 1.630 120.861 119.300 -0.116 0.000 2.538 1232 C HA 0.025 4.476 4.460 -0.014 0.000 0.408 1232 C C 1.334 176.195 174.990 -0.213 0.000 1.421 1232 C CA 0.166 59.085 59.018 -0.165 0.000 1.642 1232 C CB -0.441 27.201 27.740 -0.163 0.000 2.553 1232 C HN 0.549 nan 8.230 nan 0.000 0.604 1233 R N 2.493 122.798 120.500 -0.325 0.000 2.397 1233 R HA 0.175 4.506 4.340 -0.014 0.000 0.241 1233 R C 0.487 176.292 176.300 -0.825 0.000 0.914 1233 R CA 0.136 55.925 56.100 -0.518 0.000 1.071 1233 R CB 0.047 30.020 30.300 -0.546 0.000 1.116 1233 R HN 0.791 nan 8.270 nan 0.000 0.524 1234 H N -0.862 117.975 119.070 -0.388 0.000 3.007 1234 H HA 0.163 4.706 4.556 -0.023 0.000 0.251 1234 H C 0.307 175.381 175.328 -0.423 0.000 1.188 1234 H CA -0.172 55.536 56.048 -0.567 0.000 1.017 1234 H CB 0.683 29.667 29.762 -1.297 0.000 1.805 1234 H HN 0.075 nan 8.280 nan 0.000 0.659 1235 S N 0.000 115.580 115.700 -0.200 0.000 2.498 1235 S HA 0.000 4.461 4.470 -0.014 0.000 0.327 1235 S CA 0.000 58.127 58.200 -0.121 0.000 1.107 1235 S CB 0.000 63.138 63.200 -0.103 0.000 0.593 1235 S HN 0.000 nan 8.310 nan 0.000 0.517