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 3fpd_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 0.000 176.099 176.094 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 31.824 31.823 0.002 0.000 1.184 976 E N 4.732 124.940 120.200 0.012 0.000 2.146 976 E HA 0.639 4.986 4.350 -0.005 0.000 0.282 976 E C -0.031 176.586 176.600 0.028 0.000 0.989 976 E CA -0.952 55.463 56.400 0.024 0.000 0.799 976 E CB 1.519 31.237 29.700 0.030 0.000 1.088 976 E HN 0.714 nan 8.360 nan 0.000 0.397 977 R N 3.585 124.106 120.500 0.036 0.000 2.404 977 R HA 0.384 4.721 4.340 -0.005 0.000 0.291 977 R C -0.372 175.958 176.300 0.050 0.000 1.025 977 R CA -0.706 55.416 56.100 0.036 0.000 0.991 977 R CB 0.727 31.049 30.300 0.035 0.000 1.053 977 R HN 0.563 nan 8.270 nan 0.000 0.479 978 I N 4.306 124.899 120.570 0.038 0.000 2.347 978 I HA -0.013 4.154 4.170 -0.005 0.000 0.294 978 I C 1.355 177.494 176.117 0.036 0.000 1.090 978 I CA -0.492 60.830 61.300 0.037 0.000 1.314 978 I CB 1.550 39.562 38.000 0.020 0.000 1.423 978 I HN 0.637 nan 8.210 nan 0.000 0.503 979 V N 1.974 121.918 119.914 0.051 0.000 3.649 979 V HA 0.231 4.348 4.120 -0.005 0.000 0.275 979 V C 0.559 176.653 176.094 0.000 0.000 1.281 979 V CA 0.172 62.496 62.300 0.040 0.000 1.143 979 V CB -0.174 31.697 31.823 0.080 0.000 0.892 979 V HN 0.701 nan 8.190 nan 0.000 0.441 980 S N -0.654 115.040 115.700 -0.009 0.000 2.604 980 S HA 0.496 4.963 4.470 -0.005 0.000 0.296 980 S C 0.062 174.645 174.600 -0.028 0.000 1.097 980 S CA -0.637 57.544 58.200 -0.031 0.000 0.883 980 S CB 1.650 64.812 63.200 -0.063 0.000 1.081 980 S HN 0.288 nan 8.310 nan 0.000 0.448 981 R N 1.819 122.301 120.500 -0.030 0.000 2.193 981 R HA 0.321 4.658 4.340 -0.005 0.000 0.213 981 R C -0.387 175.889 176.300 -0.040 0.000 1.055 981 R CA 0.818 56.901 56.100 -0.028 0.000 0.995 981 R CB 0.131 30.417 30.300 -0.025 0.000 0.893 981 R HN 0.610 nan 8.270 nan 0.000 0.459 982 D N -1.254 119.110 120.400 -0.059 0.000 2.087 982 D HA -0.023 4.614 4.640 -0.005 0.000 0.161 982 D C 0.535 176.756 176.300 -0.132 0.000 1.196 982 D CA -0.288 53.661 54.000 -0.086 0.000 0.916 982 D CB 0.305 41.060 40.800 -0.074 0.000 2.216 982 D HN 0.030 nan 8.370 nan 0.000 0.512 983 I N 0.946 121.415 120.570 -0.169 0.000 2.567 983 I HA 0.056 4.223 4.170 -0.005 0.000 0.257 983 I C 1.543 177.379 176.117 -0.468 0.000 1.184 983 I CA 1.274 62.445 61.300 -0.216 0.000 1.451 983 I CB -0.016 37.918 38.000 -0.111 0.000 1.089 983 I HN 0.266 nan 8.210 nan 0.000 0.441 984 A N 1.066 123.511 122.820 -0.625 0.000 2.169 984 A HA 0.126 4.443 4.320 -0.005 0.000 0.212 984 A C 1.492 178.971 177.584 -0.175 0.000 1.153 984 A CA 0.102 51.638 52.037 -0.835 0.000 0.756 984 A CB -0.367 18.271 19.000 -0.603 0.000 0.813 984 A HN 0.555 nan 8.150 nan 0.000 0.471 985 R N -2.226 118.211 120.500 -0.105 0.000 3.336 985 R HA -0.213 4.125 4.340 -0.005 0.000 0.260 985 R C 0.991 177.321 176.300 0.050 0.000 1.032 985 R CA 0.404 56.512 56.100 0.013 0.000 0.693 985 R CB -2.411 27.937 30.300 0.079 0.000 1.134 985 R HN 1.561 nan 8.270 nan 0.000 0.433 986 G N -1.439 107.355 108.800 -0.010 0.000 2.179 986 G HA2 -0.411 3.546 3.960 -0.005 0.000 0.260 986 G HA3 -0.411 3.546 3.960 -0.005 0.000 0.260 986 G C 0.420 175.273 174.900 -0.078 0.000 0.977 986 G CA 0.565 45.630 45.100 -0.058 0.000 0.641 986 G HN 0.481 nan 8.290 nan 0.000 0.533 987 Y N 1.152 121.439 120.300 -0.021 0.000 2.509 987 Y HA 0.189 4.737 4.550 -0.003 0.000 0.293 987 Y C 1.815 177.745 175.900 0.050 0.000 1.133 987 Y CA 1.300 59.420 58.100 0.032 0.000 1.283 987 Y CB 0.308 38.824 38.460 0.095 0.000 1.001 987 Y HN 0.280 nan 8.280 nan 0.000 0.555 988 E N -0.458 119.830 120.200 0.147 0.000 2.254 988 E HA 0.231 4.578 4.350 -0.005 0.000 0.261 988 E C 0.827 177.457 176.600 0.051 0.000 1.051 988 E CA -0.467 56.000 56.400 0.112 0.000 0.902 988 E CB 0.713 30.472 29.700 0.098 0.000 1.168 988 E HN 0.211 nan 8.360 nan 0.000 0.423 989 R N 0.065 120.593 120.500 0.047 0.000 2.148 989 R HA 0.011 4.348 4.340 -0.005 0.000 0.223 989 R C 0.759 177.066 176.300 0.011 0.000 1.088 989 R CA 0.825 56.939 56.100 0.024 0.000 0.985 989 R CB -0.457 29.860 30.300 0.030 0.000 0.880 989 R HN 0.367 nan 8.270 nan 0.000 0.451 990 I N -2.759 117.818 120.570 0.013 0.000 2.730 990 I HA 0.461 4.629 4.170 -0.005 0.000 0.298 990 I C -2.818 173.296 176.117 -0.005 0.000 1.089 990 I CA -3.361 57.940 61.300 0.001 0.000 1.041 990 I CB 2.104 40.105 38.000 0.001 0.000 1.235 990 I HN -0.245 nan 8.210 nan 0.000 0.423 991 P HA 0.323 nan 4.420 nan 0.000 0.272 991 P C -0.748 176.536 177.300 -0.027 0.000 1.223 991 P CA 0.066 63.148 63.100 -0.030 0.000 0.784 991 P CB 1.171 32.852 31.700 -0.031 0.000 0.923 992 I N 2.633 123.176 120.570 -0.046 0.000 2.537 992 I HA 0.253 4.420 4.170 -0.005 0.000 0.276 992 I C -2.375 173.719 176.117 -0.038 0.000 1.063 992 I CA -2.636 58.648 61.300 -0.026 0.000 1.144 992 I CB 1.600 39.592 38.000 -0.012 0.000 1.252 992 I HN 0.074 nan 8.210 nan 0.000 0.480 993 P HA 0.062 nan 4.420 nan 0.000 0.272 993 P C -0.700 176.596 177.300 -0.007 0.000 1.240 993 P CA -0.349 62.742 63.100 -0.016 0.000 0.791 993 P CB 0.834 32.533 31.700 -0.001 0.000 0.978 994 C N 2.259 121.554 119.300 -0.008 0.000 2.498 994 C HA 0.779 5.236 4.460 -0.005 0.000 0.316 994 C C -0.659 174.385 174.990 0.089 0.000 1.209 994 C CA -0.291 58.733 59.018 0.009 0.000 1.518 994 C CB 0.169 27.837 27.740 -0.120 0.000 2.147 994 C HN 0.516 nan 8.230 nan 0.000 0.483 995 V N 3.927 123.955 119.914 0.191 0.000 3.078 995 V HA 0.741 4.858 4.120 -0.005 0.000 0.311 995 V C -1.129 175.112 176.094 0.246 0.000 1.138 995 V CA -0.472 61.936 62.300 0.181 0.000 1.007 995 V CB 2.037 33.937 31.823 0.128 0.000 1.045 995 V HN 0.910 nan 8.190 nan 0.000 0.432 996 N N 1.389 120.181 118.700 0.153 0.000 2.310 996 N HA 0.804 5.542 4.740 -0.005 0.000 0.292 996 N C -0.454 175.076 175.510 0.034 0.000 1.049 996 N CA 0.258 53.351 53.050 0.073 0.000 0.849 996 N CB 2.416 40.950 38.487 0.079 0.000 1.532 996 N HN 1.309 nan 8.380 nan 0.000 0.479 997 A N 2.239 125.060 122.820 0.001 0.000 2.602 997 A HA 0.359 4.676 4.320 -0.005 0.000 0.238 997 A C -0.117 177.453 177.584 -0.023 0.000 0.863 997 A CA -0.122 51.916 52.037 0.001 0.000 1.148 997 A CB -0.163 18.848 19.000 0.019 0.000 1.227 997 A HN 0.362 nan 8.150 nan 0.000 0.460 998 V N -0.242 119.634 119.914 -0.063 0.000 3.103 998 V HA 0.214 4.331 4.120 -0.005 0.000 0.229 998 V C 0.610 176.652 176.094 -0.086 0.000 1.304 998 V CA 1.336 63.586 62.300 -0.083 0.000 1.298 998 V CB 0.679 32.420 31.823 -0.137 0.000 1.093 998 V HN 0.734 nan 8.190 nan 0.000 0.489 999 D N -1.244 119.091 120.400 -0.108 0.000 3.076 999 D HA 0.246 4.883 4.640 -0.005 0.000 0.301 999 D C 0.580 176.851 176.300 -0.048 0.000 1.260 999 D CA 0.514 54.466 54.000 -0.080 0.000 1.027 999 D CB 0.723 41.462 40.800 -0.103 0.000 1.370 999 D HN 0.031 nan 8.370 nan 0.000 0.602 1000 S N -1.976 113.708 115.700 -0.026 0.000 2.554 1000 S HA 0.137 4.604 4.470 -0.005 0.000 0.226 1000 S C 0.071 174.695 174.600 0.040 0.000 0.980 1000 S CA -0.539 57.666 58.200 0.009 0.000 0.939 1000 S CB -0.349 62.858 63.200 0.011 0.000 0.832 1000 S HN 0.346 nan 8.310 nan 0.000 0.486 1001 E N 4.407 124.627 120.200 0.033 0.000 2.480 1001 E HA 0.186 4.533 4.350 -0.005 0.000 0.258 1001 E C -2.159 174.594 176.600 0.255 0.000 0.984 1001 E CA -1.308 55.169 56.400 0.129 0.000 0.930 1001 E CB 0.426 30.185 29.700 0.098 0.000 0.936 1001 E HN 0.396 nan 8.360 nan 0.000 0.466 1002 P HA 0.032 nan 4.420 nan 0.000 0.276 1002 P C 0.133 177.553 177.300 0.201 0.000 1.261 1002 P CA -0.628 62.586 63.100 0.190 0.000 0.800 1002 P CB 0.788 32.550 31.700 0.104 0.000 1.066 1003 C N 2.297 121.622 119.300 0.041 0.000 2.538 1003 C HA 0.109 4.567 4.460 -0.005 0.000 0.408 1003 C C -1.892 172.967 174.990 -0.219 0.000 1.421 1003 C CA -0.733 58.163 59.018 -0.204 0.000 1.642 1003 C CB -1.721 25.931 27.740 -0.147 0.000 2.553 1003 C HN 0.415 nan 8.230 nan 0.000 0.604 1004 P HA 0.086 nan 4.420 nan 0.000 0.265 1004 P C 0.071 177.406 177.300 0.059 0.000 1.187 1004 P CA 0.633 63.632 63.100 -0.170 0.000 0.766 1004 P CB 0.558 32.065 31.700 -0.321 0.000 0.820 1005 S N -0.278 115.482 115.700 0.100 0.000 2.874 1005 S HA 0.012 4.479 4.470 -0.005 0.000 0.257 1005 S C 0.475 175.078 174.600 0.004 0.000 0.975 1005 S CA -0.537 57.660 58.200 -0.005 0.000 1.326 1005 S CB -0.767 62.407 63.200 -0.043 0.000 1.215 1005 S HN 0.456 nan 8.310 nan 0.000 0.679 1006 N N 2.031 120.807 118.700 0.127 0.000 2.843 1006 N HA 0.234 4.971 4.740 -0.005 0.000 0.284 1006 N C -0.237 175.342 175.510 0.115 0.000 1.274 1006 N CA -0.345 52.754 53.050 0.081 0.000 1.045 1006 N CB -0.920 37.608 38.487 0.069 0.000 1.370 1006 N HN 0.816 nan 8.380 nan 0.000 0.525 1007 Y N -2.825 117.406 120.300 -0.116 0.000 2.814 1007 Y HA 0.575 5.122 4.550 -0.004 0.000 0.348 1007 Y C -1.707 174.114 175.900 -0.131 0.000 1.245 1007 Y CA -1.576 56.412 58.100 -0.188 0.000 1.086 1007 Y CB 0.578 38.866 38.460 -0.285 0.000 1.373 1007 Y HN -0.087 nan 8.280 nan 0.000 0.451 1008 K N 1.327 121.512 120.400 -0.358 0.000 2.323 1008 K HA 0.404 4.721 4.320 -0.005 0.000 0.259 1008 K C -2.223 174.287 176.600 -0.150 0.000 0.947 1008 K CA -0.743 55.349 56.287 -0.324 0.000 0.819 1008 K CB 0.936 33.365 32.500 -0.119 0.000 1.109 1008 K HN 0.722 nan 8.250 nan 0.000 0.429 1009 Y N 4.813 124.942 120.300 -0.286 0.000 2.359 1009 Y HA 0.396 4.944 4.550 -0.005 0.000 0.334 1009 Y C -0.515 175.322 175.900 -0.105 0.000 1.058 1009 Y CA -0.036 58.033 58.100 -0.053 0.000 1.244 1009 Y CB 0.702 39.135 38.460 -0.045 0.000 1.187 1009 Y HN 0.358 nan 8.280 nan 0.000 0.510 1010 V N 2.577 122.289 119.914 -0.336 0.000 2.638 1010 V HA 0.381 4.498 4.120 -0.005 0.000 0.306 1010 V C 0.172 176.073 176.094 -0.321 0.000 1.052 1010 V CA -0.179 61.978 62.300 -0.239 0.000 0.885 1010 V CB 1.359 33.096 31.823 -0.145 0.000 0.999 1010 V HN 0.812 nan 8.190 nan 0.000 0.424 1011 S N 2.185 117.835 115.700 -0.084 0.000 2.593 1011 S HA 0.267 4.735 4.470 -0.005 0.000 0.217 1011 S C 0.428 175.019 174.600 -0.016 0.000 0.966 1011 S CA -0.053 58.172 58.200 0.040 0.000 0.914 1011 S CB -0.339 63.009 63.200 0.246 0.000 0.776 1011 S HN 0.889 nan 8.310 nan 0.000 0.523 1012 Q N 0.641 120.405 119.800 -0.060 0.000 2.421 1012 Q HA 0.380 4.717 4.340 -0.005 0.000 0.280 1012 Q C -1.333 174.616 176.000 -0.085 0.000 1.085 1012 Q CA -0.761 55.010 55.803 -0.054 0.000 0.807 1012 Q CB 1.395 30.120 28.738 -0.021 0.000 1.405 1012 Q HN 0.334 nan 8.270 nan 0.000 0.419 1013 N N 0.405 119.061 118.700 -0.074 0.000 2.407 1013 N HA 0.145 4.882 4.740 -0.005 0.000 0.250 1013 N C -0.325 175.127 175.510 -0.096 0.000 1.236 1013 N CA 0.174 53.180 53.050 -0.074 0.000 0.879 1013 N CB 0.383 38.841 38.487 -0.048 0.000 1.088 1013 N HN 0.567 nan 8.380 nan 0.000 0.450 1014 C N -0.407 118.821 119.300 -0.120 0.000 3.161 1014 C HA 0.904 5.362 4.460 -0.005 0.000 0.330 1014 C C -0.299 174.592 174.990 -0.166 0.000 1.396 1014 C CA -0.886 58.027 59.018 -0.175 0.000 1.536 1014 C CB 0.440 28.010 27.740 -0.283 0.000 1.978 1014 C HN 0.565 nan 8.230 nan 0.000 0.454 1015 V N -2.491 117.309 119.914 -0.190 0.000 3.147 1015 V HA 0.791 4.909 4.120 -0.005 0.000 0.306 1015 V C -0.153 175.850 176.094 -0.151 0.000 1.209 1015 V CA 0.007 62.225 62.300 -0.137 0.000 1.023 1015 V CB 1.067 32.821 31.823 -0.115 0.000 1.059 1015 V HN 1.047 nan 8.190 nan 0.000 0.435 1016 T N 0.677 115.180 114.554 -0.085 0.000 3.587 1016 T HA 0.214 4.561 4.350 -0.005 0.000 0.221 1016 T C 0.761 175.438 174.700 -0.037 0.000 0.921 1016 T CA 0.816 62.876 62.100 -0.065 0.000 1.426 1016 T CB 0.039 68.896 68.868 -0.019 0.000 1.340 1016 T HN 0.800 nan 8.240 nan 0.000 0.423 1017 S N 3.618 119.315 115.700 -0.005 0.000 2.549 1017 S HA 0.234 4.701 4.470 -0.005 0.000 0.283 1017 S C -2.365 172.234 174.600 -0.002 0.000 1.320 1017 S CA -0.884 57.320 58.200 0.008 0.000 1.058 1017 S CB 0.393 63.615 63.200 0.037 0.000 0.882 1017 S HN 0.342 nan 8.310 nan 0.000 0.498 1018 P HA 0.055 nan 4.420 nan 0.000 0.264 1018 P C -0.915 176.372 177.300 -0.022 0.000 1.193 1018 P CA 0.056 63.138 63.100 -0.030 0.000 0.763 1018 P CB 0.364 32.050 31.700 -0.023 0.000 0.810 1019 M N 3.488 123.035 119.600 -0.088 0.000 2.268 1019 M HA 0.143 4.620 4.480 -0.005 0.000 0.344 1019 M C 1.132 177.332 176.300 -0.166 0.000 1.106 1019 M CA -0.541 54.676 55.300 -0.139 0.000 1.010 1019 M CB 1.020 33.398 32.600 -0.370 0.000 1.649 1019 M HN 0.310 nan 8.290 nan 0.000 0.443 1020 N N 3.543 122.205 118.700 -0.062 0.000 2.878 1020 N HA 0.083 4.820 4.740 -0.005 0.000 0.282 1020 N C -0.196 175.277 175.510 -0.063 0.000 1.284 1020 N CA 0.076 53.107 53.050 -0.031 0.000 1.053 1020 N CB -0.365 38.155 38.487 0.056 0.000 1.382 1020 N HN 0.660 nan 8.380 nan 0.000 0.529 1021 I N 0.681 121.095 120.570 -0.260 0.000 2.683 1021 I HA -0.123 4.044 4.170 -0.005 0.000 0.286 1021 I C 0.608 176.638 176.117 -0.144 0.000 1.175 1021 I CA 0.133 61.242 61.300 -0.317 0.000 1.429 1021 I CB 0.179 37.828 38.000 -0.586 0.000 1.371 1021 I HN 0.100 nan 8.210 nan 0.000 0.569 1022 D N 7.029 127.402 120.400 -0.046 0.000 2.346 1022 D HA 0.051 4.689 4.640 -0.005 0.000 0.260 1022 D C 0.652 176.954 176.300 0.003 0.000 1.252 1022 D CA 0.048 54.062 54.000 0.024 0.000 0.895 1022 D CB 0.658 41.541 40.800 0.137 0.000 1.097 1022 D HN 0.286 nan 8.370 nan 0.000 0.489 1023 R N 2.863 123.352 120.500 -0.018 0.000 2.397 1023 R HA 0.077 4.415 4.340 -0.005 0.000 0.241 1023 R C 0.236 176.531 176.300 -0.009 0.000 0.914 1023 R CA -0.362 55.742 56.100 0.007 0.000 1.071 1023 R CB -0.367 29.921 30.300 -0.021 0.000 1.116 1023 R HN 0.392 nan 8.270 nan 0.000 0.524 1024 N N 2.578 121.218 118.700 -0.100 0.000 2.418 1024 N HA -0.090 4.647 4.740 -0.005 0.000 0.277 1024 N C 1.149 176.589 175.510 -0.118 0.000 1.317 1024 N CA 0.144 53.046 53.050 -0.246 0.000 0.922 1024 N CB 0.345 38.358 38.487 -0.791 0.000 1.194 1024 N HN 0.228 nan 8.380 nan 0.000 0.485 1025 I N 3.049 123.602 120.570 -0.028 0.000 2.502 1025 I HA -0.288 3.879 4.170 -0.005 0.000 0.258 1025 I C 1.595 177.731 176.117 0.031 0.000 1.172 1025 I CA 1.382 62.703 61.300 0.035 0.000 1.430 1025 I CB 0.050 38.083 38.000 0.055 0.000 1.086 1025 I HN 0.606 nan 8.210 nan 0.000 0.440 1026 T N -4.179 110.383 114.554 0.013 0.000 3.100 1026 T HA -0.032 4.316 4.350 -0.005 0.000 0.253 1026 T C 1.413 176.262 174.700 0.249 0.000 1.118 1026 T CA 0.599 62.763 62.100 0.106 0.000 1.058 1026 T CB -0.609 68.314 68.868 0.092 0.000 0.953 1026 T HN 0.536 nan 8.240 nan 0.000 0.515 1027 H N -0.140 118.971 119.070 0.067 0.000 2.563 1027 H HA 0.375 4.929 4.556 -0.004 0.000 0.264 1027 H C 0.421 175.791 175.328 0.070 0.000 0.957 1027 H CA -0.582 55.502 56.048 0.060 0.000 1.173 1027 H CB 0.264 30.060 29.762 0.057 0.000 1.420 1027 H HN 0.268 nan 8.280 nan 0.000 0.551 1028 L N 2.273 123.624 121.223 0.214 0.000 2.453 1028 L HA -0.015 4.322 4.340 -0.005 0.000 0.272 1028 L C 0.356 177.334 176.870 0.180 0.000 1.182 1028 L CA -0.078 54.867 54.840 0.176 0.000 0.858 1028 L CB 0.669 42.802 42.059 0.122 0.000 1.120 1028 L HN 0.187 nan 8.230 nan 0.000 0.474 1029 Q N 3.561 123.410 119.800 0.082 0.000 2.235 1029 Q HA 0.426 4.763 4.340 -0.005 0.000 0.250 1029 Q C -1.317 174.698 176.000 0.025 0.000 0.909 1029 Q CA -0.155 55.612 55.803 -0.059 0.000 0.910 1029 Q CB 1.301 29.945 28.738 -0.157 0.000 1.223 1029 Q HN 0.354 nan 8.270 nan 0.000 0.432 1030 Y N -0.465 119.807 120.300 -0.047 0.000 2.670 1030 Y HA 0.654 5.201 4.550 -0.004 0.000 0.334 1030 Y C -0.987 174.896 175.900 -0.028 0.000 1.185 1030 Y CA -1.805 56.275 58.100 -0.034 0.000 1.053 1030 Y CB 0.142 38.576 38.460 -0.044 0.000 1.298 1030 Y HN 0.791 nan 8.280 nan 0.000 0.459 1031 C N 0.653 120.076 119.300 0.206 0.000 2.358 1031 C HA 0.836 5.293 4.460 -0.005 0.000 0.354 1031 C C 0.821 175.946 174.990 0.224 0.000 1.183 1031 C CA -0.048 59.043 59.018 0.121 0.000 2.150 1031 C CB 0.810 28.601 27.740 0.086 0.000 2.361 1031 C HN 1.290 nan 8.230 nan 0.000 0.535 1032 V N -0.854 119.140 119.914 0.133 0.000 2.915 1032 V HA 0.286 4.404 4.120 -0.005 0.000 0.364 1032 V C 0.587 176.737 176.094 0.093 0.000 1.354 1032 V CA -0.365 62.016 62.300 0.136 0.000 1.213 1032 V CB -1.985 29.910 31.823 0.120 0.000 1.268 1032 V HN 1.008 nan 8.190 nan 0.000 0.557 1033 C N 1.587 120.941 119.300 0.089 0.000 2.702 1033 C HA 0.320 4.777 4.460 -0.005 0.000 0.411 1033 C C 1.909 176.958 174.990 0.098 0.000 1.286 1033 C CA 0.452 59.517 59.018 0.079 0.000 1.979 1033 C CB 0.131 27.918 27.740 0.078 0.000 2.728 1033 C HN 0.859 nan 8.230 nan 0.000 0.652 1034 I N -0.880 119.740 120.570 0.084 0.000 4.154 1034 I HA 0.271 4.439 4.170 -0.005 0.000 0.334 1034 I C 0.398 176.563 176.117 0.080 0.000 1.371 1034 I CA -0.033 61.326 61.300 0.098 0.000 1.110 1034 I CB -0.343 37.700 38.000 0.071 0.000 1.085 1034 I HN 0.676 nan 8.210 nan 0.000 0.398 1035 D N 1.141 121.580 120.400 0.065 0.000 2.577 1035 D HA 0.067 4.705 4.640 -0.005 0.000 0.248 1035 D C 0.202 176.529 176.300 0.045 0.000 1.181 1035 D CA 0.020 54.039 54.000 0.033 0.000 1.083 1035 D CB -0.144 40.669 40.800 0.020 0.000 1.198 1035 D HN 0.183 nan 8.370 nan 0.000 0.626 1036 D N -1.180 119.235 120.400 0.026 0.000 2.358 1036 D HA 0.061 4.698 4.640 -0.005 0.000 0.224 1036 D C 0.079 176.415 176.300 0.061 0.000 1.123 1036 D CA -0.530 53.493 54.000 0.040 0.000 0.833 1036 D CB -1.148 39.659 40.800 0.011 0.000 0.946 1036 D HN 0.437 nan 8.370 nan 0.000 0.505 1037 C N 0.268 119.603 119.300 0.059 0.000 4.545 1037 C HA -0.117 4.341 4.460 -0.005 0.000 0.300 1037 C C 1.556 176.571 174.990 0.042 0.000 1.337 1037 C CA 0.512 59.565 59.018 0.057 0.000 2.032 1037 C CB -3.238 24.551 27.740 0.082 0.000 1.236 1037 C HN 0.425 nan 8.230 nan 0.000 0.774 1038 S N -0.786 114.930 115.700 0.027 0.000 2.511 1038 S HA 0.126 4.593 4.470 -0.005 0.000 0.214 1038 S C 0.928 175.525 174.600 -0.004 0.000 0.997 1038 S CA 0.657 58.866 58.200 0.015 0.000 0.908 1038 S CB 0.358 63.568 63.200 0.016 0.000 0.803 1038 S HN 1.006 nan 8.310 nan 0.000 0.504 1039 S N 1.858 117.556 115.700 -0.003 0.000 2.617 1039 S HA 0.258 4.725 4.470 -0.005 0.000 0.269 1039 S C 1.165 175.748 174.600 -0.028 0.000 1.292 1039 S CA -0.059 58.133 58.200 -0.014 0.000 1.010 1039 S CB 1.246 64.442 63.200 -0.006 0.000 0.944 1039 S HN 0.253 nan 8.310 nan 0.000 0.536 1040 S N 1.357 117.034 115.700 -0.037 0.000 2.603 1040 S HA 0.015 4.482 4.470 -0.005 0.000 0.229 1040 S C 0.891 175.463 174.600 -0.046 0.000 0.972 1040 S CA 0.066 58.235 58.200 -0.053 0.000 0.935 1040 S CB -0.653 62.515 63.200 -0.054 0.000 0.769 1040 S HN 0.733 nan 8.310 nan 0.000 0.536 1041 N N 0.954 119.635 118.700 -0.032 0.000 2.424 1041 N HA 0.061 4.798 4.740 -0.005 0.000 0.178 1041 N C 0.502 175.996 175.510 -0.028 0.000 1.060 1041 N CA 0.199 53.232 53.050 -0.029 0.000 0.901 1041 N CB -0.354 38.123 38.487 -0.017 0.000 0.979 1041 N HN 0.495 nan 8.380 nan 0.000 0.451 1042 C N 2.323 121.611 119.300 -0.020 0.000 2.616 1042 C HA 0.024 4.481 4.460 -0.005 0.000 0.402 1042 C C 2.241 177.212 174.990 -0.032 0.000 1.436 1042 C CA -0.477 58.536 59.018 -0.009 0.000 1.521 1042 C CB -1.089 26.655 27.740 0.007 0.000 2.413 1042 C HN 0.317 nan 8.230 nan 0.000 0.617 1043 M N 5.452 125.028 119.600 -0.042 0.000 2.106 1043 M HA -0.099 4.378 4.480 -0.005 0.000 0.259 1043 M C 2.059 178.312 176.300 -0.078 0.000 1.068 1043 M CA 2.452 57.703 55.300 -0.083 0.000 1.100 1043 M CB -0.920 31.607 32.600 -0.122 0.000 1.351 1043 M HN 0.842 nan 8.290 nan 0.000 0.404 1044 C N -0.186 119.101 119.300 -0.022 0.000 2.413 1044 C HA -0.047 4.410 4.460 -0.005 0.000 0.276 1044 C C 2.739 177.745 174.990 0.026 0.000 1.248 1044 C CA 0.817 59.849 59.018 0.024 0.000 1.742 1044 C CB -2.242 25.556 27.740 0.097 0.000 2.017 1044 C HN 0.778 nan 8.230 nan 0.000 0.481 1045 G N -0.358 108.438 108.800 -0.006 0.000 2.418 1045 G HA2 -0.212 3.745 3.960 -0.005 0.000 0.217 1045 G HA3 -0.212 3.745 3.960 -0.005 0.000 0.217 1045 G C 1.571 176.424 174.900 -0.078 0.000 1.158 1045 G CA 0.563 45.632 45.100 -0.052 0.000 0.771 1045 G HN 0.680 nan 8.290 nan 0.000 0.545 1046 Q N -0.276 119.475 119.800 -0.082 0.000 2.096 1046 Q HA 0.029 4.366 4.340 -0.005 0.000 0.204 1046 Q C 2.630 178.573 176.000 -0.094 0.000 0.982 1046 Q CA 0.849 56.597 55.803 -0.093 0.000 0.850 1046 Q CB -0.267 28.412 28.738 -0.097 0.000 0.901 1046 Q HN 0.429 nan 8.270 nan 0.000 0.422 1047 L N 0.039 121.177 121.223 -0.142 0.000 2.191 1047 L HA -0.144 4.193 4.340 -0.005 0.000 0.212 1047 L C 1.710 178.576 176.870 -0.007 0.000 1.103 1047 L CA 0.739 55.409 54.840 -0.284 0.000 0.769 1047 L CB -0.068 41.595 42.059 -0.659 0.000 0.908 1047 L HN 0.074 nan 8.230 nan 0.000 0.438 1048 S N -1.115 114.681 115.700 0.161 0.000 2.634 1048 S HA 0.194 4.661 4.470 -0.005 0.000 0.221 1048 S C 1.181 175.924 174.600 0.238 0.000 0.952 1048 S CA 0.004 58.408 58.200 0.340 0.000 0.930 1048 S CB 0.365 63.748 63.200 0.306 0.000 0.780 1048 S HN 0.349 nan 8.310 nan 0.000 0.498 1049 M N -0.987 118.666 119.600 0.087 0.000 2.903 1049 M HA -0.294 4.183 4.480 -0.005 0.000 0.180 1049 M C 0.236 176.443 176.300 -0.155 0.000 0.647 1049 M CA 1.877 57.193 55.300 0.025 0.000 0.688 1049 M CB -0.439 32.269 32.600 0.180 0.000 2.482 1049 M HN 0.566 nan 8.290 nan 0.000 0.275 1050 R N -0.716 119.590 120.500 -0.323 0.000 3.062 1050 R HA 0.469 4.806 4.340 -0.005 0.000 0.279 1050 R C -1.208 174.678 176.300 -0.691 0.000 1.003 1050 R CA -0.317 55.485 56.100 -0.497 0.000 0.872 1050 R CB 0.588 30.521 30.300 -0.610 0.000 1.280 1050 R HN 0.245 nan 8.270 nan 0.000 0.516 1051 C N 2.577 121.613 119.300 -0.440 0.000 2.627 1051 C HA 0.358 4.815 4.460 -0.005 0.000 0.404 1051 C C 0.262 174.998 174.990 -0.423 0.000 1.340 1051 C CA -0.266 58.557 59.018 -0.326 0.000 1.758 1051 C CB -1.003 26.670 27.740 -0.113 0.000 2.501 1051 C HN 0.826 nan 8.230 nan 0.000 0.588 1052 W N 3.453 124.621 121.300 -0.220 0.000 3.290 1052 W HA 0.258 4.915 4.660 -0.005 0.000 0.287 1052 W C 0.063 176.499 176.519 -0.138 0.000 1.288 1052 W CA -0.602 56.643 57.345 -0.166 0.000 1.725 1052 W CB -0.204 29.178 29.460 -0.130 0.000 1.103 1052 W HN 0.610 nan 8.180 nan 0.000 0.670 1053 Y N 1.748 122.154 120.300 0.178 0.000 2.334 1053 Y HA 0.246 4.794 4.550 -0.004 0.000 0.328 1053 Y C 0.751 176.706 175.900 0.092 0.000 1.130 1053 Y CA -2.215 55.958 58.100 0.122 0.000 1.163 1053 Y CB 0.283 38.809 38.460 0.109 0.000 1.207 1053 Y HN -0.077 nan 8.280 nan 0.000 0.471 1054 D N 0.497 121.052 120.400 0.258 0.000 2.511 1054 D HA 0.311 4.948 4.640 -0.005 0.000 0.276 1054 D C 1.295 177.673 176.300 0.130 0.000 1.220 1054 D CA -0.176 53.918 54.000 0.158 0.000 1.077 1054 D CB 0.355 41.232 40.800 0.128 0.000 1.126 1054 D HN 0.424 nan 8.370 nan 0.000 0.583 1055 K N -0.587 119.866 120.400 0.088 0.000 2.209 1055 K HA -0.095 4.222 4.320 -0.005 0.000 0.204 1055 K C 1.230 177.862 176.600 0.053 0.000 1.048 1055 K CA 1.821 58.146 56.287 0.064 0.000 0.940 1055 K CB -0.980 31.548 32.500 0.046 0.000 0.729 1055 K HN 0.567 nan 8.250 nan 0.000 0.451 1056 D N -1.103 119.333 120.400 0.060 0.000 2.328 1056 D HA 0.171 4.808 4.640 -0.005 0.000 0.221 1056 D C 0.982 177.303 176.300 0.035 0.000 1.072 1056 D CA 0.760 54.787 54.000 0.045 0.000 0.850 1056 D CB 0.395 41.225 40.800 0.050 0.000 0.922 1056 D HN 0.568 nan 8.370 nan 0.000 0.516 1057 G N 1.695 110.513 108.800 0.031 0.000 2.143 1057 G HA2 -0.298 3.660 3.960 -0.005 0.000 0.249 1057 G HA3 -0.298 3.660 3.960 -0.005 0.000 0.249 1057 G C 0.317 175.234 174.900 0.029 0.000 0.981 1057 G CA -0.263 44.799 45.100 -0.065 0.000 0.665 1057 G HN 0.266 nan 8.290 nan 0.000 0.528 1058 R N -0.606 119.981 120.500 0.146 0.000 2.598 1058 R HA 0.638 4.975 4.340 -0.005 0.000 0.279 1058 R C 0.652 177.110 176.300 0.264 0.000 0.984 1058 R CA -0.932 55.295 56.100 0.211 0.000 0.999 1058 R CB 1.119 31.508 30.300 0.148 0.000 1.114 1058 R HN 0.193 nan 8.270 nan 0.000 0.493 1059 L N 3.213 124.546 121.223 0.182 0.000 2.453 1059 L HA 0.125 4.462 4.340 -0.005 0.000 0.272 1059 L C 0.410 177.347 176.870 0.112 0.000 1.182 1059 L CA -0.113 54.736 54.840 0.014 0.000 0.858 1059 L CB 0.100 41.866 42.059 -0.487 0.000 1.120 1059 L HN 0.329 nan 8.230 nan 0.000 0.474 1060 L N 4.897 126.257 121.223 0.230 0.000 2.483 1060 L HA 0.033 4.370 4.340 -0.005 0.000 0.276 1060 L C -1.239 175.781 176.870 0.250 0.000 1.213 1060 L CA -1.277 53.718 54.840 0.258 0.000 0.843 1060 L CB 0.047 42.312 42.059 0.343 0.000 1.107 1060 L HN 0.448 nan 8.230 nan 0.000 0.487 1061 P HA -0.189 nan 4.420 nan 0.000 0.216 1061 P C 0.585 177.994 177.300 0.182 0.000 1.150 1061 P CA 1.059 64.256 63.100 0.160 0.000 0.837 1061 P CB 0.039 31.811 31.700 0.121 0.000 0.786 1062 E N -0.494 119.843 120.200 0.229 0.000 2.335 1062 E HA -0.056 4.291 4.350 -0.005 0.000 0.191 1062 E C -0.331 176.398 176.600 0.215 0.000 1.150 1062 E CA -0.232 56.304 56.400 0.226 0.000 1.001 1062 E CB -1.165 28.690 29.700 0.258 0.000 1.127 1062 E HN 0.272 nan 8.360 nan 0.000 0.462 1063 F N 2.486 122.410 119.950 -0.043 0.000 2.411 1063 F HA 0.232 4.757 4.527 -0.004 0.000 0.355 1063 F C 0.492 176.121 175.800 -0.284 0.000 1.117 1063 F CA -1.175 56.593 58.000 -0.387 0.000 1.139 1063 F CB 0.867 39.663 39.000 -0.341 0.000 1.120 1063 F HN -0.179 nan 8.300 nan 0.000 0.493 1064 N N 7.573 125.783 118.700 -0.817 0.000 2.498 1064 N HA -0.015 4.722 4.740 -0.005 0.000 0.277 1064 N C 1.053 176.327 175.510 -0.394 0.000 1.208 1064 N CA 0.065 52.831 53.050 -0.474 0.000 1.029 1064 N CB 0.303 38.529 38.487 -0.435 0.000 1.403 1064 N HN 0.726 nan 8.380 nan 0.000 0.500 1065 M N 1.231 120.791 119.600 -0.067 0.000 2.202 1065 M HA -0.134 4.343 4.480 -0.005 0.000 0.262 1065 M C 1.704 178.029 176.300 0.043 0.000 1.063 1065 M CA 0.947 56.305 55.300 0.096 0.000 1.097 1065 M CB -0.927 31.762 32.600 0.149 0.000 1.382 1065 M HN 0.523 nan 8.290 nan 0.000 0.413 1066 A N -0.616 122.202 122.820 -0.003 0.000 2.119 1066 A HA -0.017 4.300 4.320 -0.005 0.000 0.216 1066 A C 1.089 178.665 177.584 -0.013 0.000 1.152 1066 A CA 0.770 52.814 52.037 0.012 0.000 0.708 1066 A CB -0.119 18.887 19.000 0.009 0.000 0.805 1066 A HN 0.544 nan 8.150 nan 0.000 0.460 1067 E N 0.053 120.203 120.200 -0.082 0.000 3.191 1067 E HA 0.221 4.568 4.350 -0.005 0.000 0.303 1067 E C -2.998 173.477 176.600 -0.208 0.000 1.197 1067 E CA -1.700 54.644 56.400 -0.094 0.000 0.901 1067 E CB 0.938 30.592 29.700 -0.078 0.000 1.446 1067 E HN 0.117 nan 8.360 nan 0.000 0.385 1068 P HA 0.078 nan 4.420 nan 0.000 0.265 1068 P C -2.358 174.785 177.300 -0.260 0.000 1.193 1068 P CA -0.606 62.283 63.100 -0.350 0.000 0.765 1068 P CB 0.231 31.901 31.700 -0.050 0.000 0.823 1069 P HA 0.268 nan 4.420 nan 0.000 0.279 1069 P C -0.796 176.510 177.300 0.009 0.000 1.276 1069 P CA -0.445 62.579 63.100 -0.127 0.000 0.801 1069 P CB 0.935 32.569 31.700 -0.111 0.000 1.127 1070 L N 0.543 121.841 121.223 0.125 0.000 2.326 1070 L HA 0.383 4.721 4.340 -0.005 0.000 0.278 1070 L C 0.617 177.586 176.870 0.164 0.000 1.092 1070 L CA -0.547 54.370 54.840 0.129 0.000 0.810 1070 L CB 0.205 42.375 42.059 0.184 0.000 1.153 1070 L HN 0.202 nan 8.230 nan 0.000 0.439 1071 I N 2.899 123.510 120.570 0.068 0.000 2.336 1071 I HA 0.252 4.420 4.170 -0.005 0.000 0.292 1071 I C -0.784 175.349 176.117 0.027 0.000 0.991 1071 I CA -0.161 61.217 61.300 0.130 0.000 1.227 1071 I CB 1.095 39.147 38.000 0.088 0.000 1.366 1071 I HN 0.377 nan 8.210 nan 0.000 0.466 1072 F N 5.070 125.143 119.950 0.204 0.000 2.325 1072 F HA 0.331 4.855 4.527 -0.005 0.000 0.369 1072 F C 0.668 176.560 175.800 0.154 0.000 1.095 1072 F CA -0.596 57.520 58.000 0.194 0.000 1.082 1072 F CB 0.758 39.830 39.000 0.121 0.000 1.289 1072 F HN 0.418 nan 8.300 nan 0.000 0.462 1073 E N 1.489 121.857 120.200 0.281 0.000 2.349 1073 E HA 0.218 4.565 4.350 -0.005 0.000 0.262 1073 E C -0.370 176.361 176.600 0.217 0.000 1.088 1073 E CA -0.698 55.850 56.400 0.247 0.000 0.899 1073 E CB 1.117 30.939 29.700 0.204 0.000 1.044 1073 E HN 0.478 nan 8.360 nan 0.000 0.420 1074 C N 2.651 122.062 119.300 0.186 0.000 2.679 1074 C HA 0.033 4.490 4.460 -0.005 0.000 0.417 1074 C C 0.687 175.760 174.990 0.138 0.000 1.302 1074 C CA -0.229 58.881 59.018 0.154 0.000 1.973 1074 C CB -1.251 26.572 27.740 0.138 0.000 2.715 1074 C HN 0.767 nan 8.230 nan 0.000 0.628 1075 N N 0.535 119.303 118.700 0.113 0.000 2.966 1075 N HA 0.331 5.068 4.740 -0.005 0.000 0.314 1075 N C 0.644 176.178 175.510 0.040 0.000 1.397 1075 N CA -0.750 52.362 53.050 0.103 0.000 0.776 1075 N CB 0.153 38.678 38.487 0.063 0.000 1.576 1075 N HN 0.742 nan 8.380 nan 0.000 0.592 1076 H N -2.186 116.894 119.070 0.015 0.000 2.543 1076 H HA 0.105 4.658 4.556 -0.004 0.000 0.286 1076 H C 0.909 176.191 175.328 -0.076 0.000 1.037 1076 H CA 1.249 57.280 56.048 -0.028 0.000 1.250 1076 H CB -0.472 29.273 29.762 -0.028 0.000 1.373 1076 H HN 0.646 nan 8.280 nan 0.000 0.580 1077 A N 1.001 123.558 122.820 -0.438 0.000 2.132 1077 A HA 0.125 4.442 4.320 -0.005 0.000 0.213 1077 A C 1.285 178.604 177.584 -0.442 0.000 1.154 1077 A CA -0.022 51.732 52.037 -0.472 0.000 0.753 1077 A CB -0.281 18.417 19.000 -0.504 0.000 0.826 1077 A HN 0.435 nan 8.150 nan 0.000 0.469 1078 C N 0.486 119.694 119.300 -0.153 0.000 2.676 1078 C HA 0.278 4.735 4.460 -0.005 0.000 0.416 1078 C C 1.967 176.934 174.990 -0.038 0.000 1.299 1078 C CA 0.191 59.210 59.018 0.002 0.000 2.048 1078 C CB 0.625 28.416 27.740 0.086 0.000 2.713 1078 C HN 0.556 nan 8.230 nan 0.000 0.624 1079 S N 0.312 116.026 115.700 0.024 0.000 2.522 1079 S HA -0.037 4.431 4.470 -0.005 0.000 0.227 1079 S C 0.932 175.558 174.600 0.044 0.000 0.986 1079 S CA 0.143 58.348 58.200 0.008 0.000 0.929 1079 S CB -0.447 62.786 63.200 0.054 0.000 0.769 1079 S HN 0.944 nan 8.310 nan 0.000 0.529 1080 C N 0.455 119.813 119.300 0.097 0.000 2.633 1080 C HA 0.498 4.955 4.460 -0.005 0.000 0.345 1080 C C 0.470 175.563 174.990 0.172 0.000 1.384 1080 C CA -1.740 57.396 59.018 0.196 0.000 2.418 1080 C CB -0.932 26.915 27.740 0.178 0.000 2.425 1080 C HN 0.477 nan 8.230 nan 0.000 0.705 1081 W N -0.226 121.091 121.300 0.029 0.000 2.253 1081 W HA 0.557 5.214 4.660 -0.005 0.000 0.348 1081 W C 1.720 178.257 176.519 0.030 0.000 1.229 1081 W CA -0.480 56.880 57.345 0.025 0.000 1.335 1081 W CB 0.275 29.748 29.460 0.021 0.000 1.165 1081 W HN 0.712 nan 8.180 nan 0.000 0.631 1082 R N 1.459 122.089 120.500 0.218 0.000 2.293 1082 R HA -0.141 4.196 4.340 -0.005 0.000 0.219 1082 R C 0.917 177.305 176.300 0.147 0.000 1.091 1082 R CA 1.804 57.987 56.100 0.139 0.000 1.004 1082 R CB -0.784 29.571 30.300 0.091 0.000 0.865 1082 R HN 0.685 nan 8.270 nan 0.000 0.469 1083 N N -1.170 117.646 118.700 0.194 0.000 2.238 1083 N HA 0.030 4.767 4.740 -0.005 0.000 0.222 1083 N C 0.237 175.812 175.510 0.109 0.000 1.133 1083 N CA -0.127 52.999 53.050 0.126 0.000 0.854 1083 N CB -0.143 38.407 38.487 0.105 0.000 1.041 1083 N HN 0.200 nan 8.380 nan 0.000 0.510 1084 C N -0.001 119.383 119.300 0.140 0.000 2.758 1084 C HA 0.182 4.639 4.460 -0.005 0.000 0.371 1084 C C 2.100 177.149 174.990 0.100 0.000 1.342 1084 C CA -0.626 58.463 59.018 0.119 0.000 2.257 1084 C CB 0.623 28.450 27.740 0.144 0.000 2.621 1084 C HN 0.535 nan 8.230 nan 0.000 0.730 1085 R N 0.891 121.451 120.500 0.100 0.000 2.115 1085 R HA -0.105 4.232 4.340 -0.005 0.000 0.230 1085 R C 1.062 177.475 176.300 0.188 0.000 1.111 1085 R CA 1.823 57.994 56.100 0.118 0.000 0.976 1085 R CB -0.466 29.902 30.300 0.113 0.000 0.870 1085 R HN 0.874 nan 8.270 nan 0.000 0.445 1086 N N 1.061 119.883 118.700 0.203 0.000 2.878 1086 N HA 0.007 4.744 4.740 -0.005 0.000 0.282 1086 N C -1.217 174.453 175.510 0.266 0.000 1.284 1086 N CA 0.121 53.348 53.050 0.296 0.000 1.053 1086 N CB 0.039 38.651 38.487 0.207 0.000 1.382 1086 N HN 0.102 nan 8.380 nan 0.000 0.529 1087 R N -0.502 120.093 120.500 0.158 0.000 2.518 1087 R HA 0.354 4.691 4.340 -0.005 0.000 0.296 1087 R C -0.555 175.674 176.300 -0.118 0.000 1.080 1087 R CA -0.494 55.640 56.100 0.056 0.000 0.922 1087 R CB 1.530 31.863 30.300 0.055 0.000 1.184 1087 R HN -0.024 nan 8.270 nan 0.000 0.445 1088 V N 1.194 120.969 119.914 -0.232 0.000 3.629 1088 V HA -0.023 4.095 4.120 -0.005 0.000 0.194 1088 V C 1.551 177.393 176.094 -0.420 0.000 1.343 1088 V CA 0.177 62.244 62.300 -0.388 0.000 1.292 1088 V CB 0.413 31.752 31.823 -0.806 0.000 1.287 1088 V HN 0.470 nan 8.190 nan 0.000 0.554 1089 V N 2.239 121.816 119.914 -0.562 0.000 2.392 1089 V HA -0.308 3.809 4.120 -0.005 0.000 0.249 1089 V C 2.596 178.402 176.094 -0.481 0.000 1.059 1089 V CA 2.659 64.356 62.300 -1.006 0.000 1.051 1089 V CB -0.971 30.406 31.823 -0.744 0.000 0.658 1089 V HN 0.850 nan 8.190 nan 0.000 0.455 1090 Q N 0.113 119.772 119.800 -0.236 0.000 2.439 1090 Q HA -0.181 4.156 4.340 -0.005 0.000 0.211 1090 Q C 1.231 177.193 176.000 -0.063 0.000 0.978 1090 Q CA 1.492 57.230 55.803 -0.108 0.000 0.897 1090 Q CB -0.444 28.270 28.738 -0.040 0.000 0.956 1090 Q HN 0.588 nan 8.270 nan 0.000 0.483 1091 N N 0.776 119.430 118.700 -0.076 0.000 2.336 1091 N HA 0.139 4.876 4.740 -0.005 0.000 0.189 1091 N C 0.558 176.093 175.510 0.042 0.000 1.113 1091 N CA 0.991 54.034 53.050 -0.012 0.000 0.858 1091 N CB 0.863 39.342 38.487 -0.013 0.000 0.970 1091 N HN 0.465 nan 8.380 nan 0.000 0.471 1092 G N 1.113 109.957 108.800 0.072 0.000 2.741 1092 G HA2 -0.283 3.674 3.960 -0.005 0.000 0.222 1092 G HA3 -0.283 3.674 3.960 -0.005 0.000 0.222 1092 G C -0.489 174.578 174.900 0.278 0.000 1.364 1092 G CA -0.501 44.705 45.100 0.178 0.000 0.866 1092 G HN 0.312 nan 8.290 nan 0.000 0.555 1093 L N 0.110 121.439 121.223 0.177 0.000 2.513 1093 L HA 0.604 4.941 4.340 -0.005 0.000 0.272 1093 L C 1.429 178.325 176.870 0.043 0.000 1.187 1093 L CA 0.944 55.822 54.840 0.063 0.000 0.895 1093 L CB 0.501 42.581 42.059 0.034 0.000 1.147 1093 L HN 0.634 nan 8.230 nan 0.000 0.483 1094 R N 3.597 124.100 120.500 0.004 0.000 2.566 1094 R HA 0.441 4.778 4.340 -0.005 0.000 0.388 1094 R C -0.632 175.657 176.300 -0.020 0.000 0.989 1094 R CA 0.055 56.159 56.100 0.008 0.000 1.164 1094 R CB 0.822 31.141 30.300 0.032 0.000 1.459 1094 R HN 0.701 nan 8.270 nan 0.000 0.553 1095 A N 1.091 123.882 122.820 -0.050 0.000 2.330 1095 A HA 0.506 4.823 4.320 -0.005 0.000 0.327 1095 A C -0.428 177.137 177.584 -0.032 0.000 1.155 1095 A CA -0.658 51.349 52.037 -0.050 0.000 0.803 1095 A CB 0.759 19.707 19.000 -0.085 0.000 1.208 1095 A HN 0.177 nan 8.150 nan 0.000 0.477 1096 R N 2.351 122.838 120.500 -0.022 0.000 2.325 1096 R HA 0.331 4.668 4.340 -0.005 0.000 0.323 1096 R C -0.608 175.686 176.300 -0.009 0.000 1.177 1096 R CA 0.120 56.212 56.100 -0.013 0.000 1.018 1096 R CB -0.084 30.209 30.300 -0.012 0.000 1.070 1096 R HN 0.626 nan 8.270 nan 0.000 0.495 1097 L N 1.503 122.727 121.223 0.002 0.000 2.440 1097 L HA 0.482 4.819 4.340 -0.005 0.000 0.262 1097 L C 0.070 176.962 176.870 0.037 0.000 1.072 1097 L CA -0.839 54.014 54.840 0.022 0.000 0.798 1097 L CB 1.163 43.243 42.059 0.036 0.000 1.307 1097 L HN 0.484 nan 8.230 nan 0.000 0.475 1098 Q N 1.166 121.011 119.800 0.074 0.000 2.327 1098 Q HA 0.301 4.638 4.340 -0.005 0.000 0.265 1098 Q C -1.947 174.162 176.000 0.182 0.000 0.993 1098 Q CA -0.760 55.099 55.803 0.093 0.000 0.885 1098 Q CB 2.472 31.248 28.738 0.063 0.000 1.379 1098 Q HN 0.442 nan 8.270 nan 0.000 0.408 1099 L N 5.781 127.080 121.223 0.127 0.000 2.281 1099 L HA 0.467 4.804 4.340 -0.005 0.000 0.285 1099 L C -1.481 175.546 176.870 0.261 0.000 1.074 1099 L CA 0.161 55.061 54.840 0.101 0.000 0.817 1099 L CB 0.134 42.090 42.059 -0.171 0.000 1.168 1099 L HN 0.581 nan 8.230 nan 0.000 0.434 1100 Y N 2.786 123.195 120.300 0.180 0.000 2.581 1100 Y HA 0.762 5.309 4.550 -0.005 0.000 0.345 1100 Y C -0.677 175.336 175.900 0.189 0.000 1.036 1100 Y CA -1.580 56.642 58.100 0.203 0.000 1.042 1100 Y CB 0.902 39.412 38.460 0.084 0.000 1.289 1100 Y HN 0.588 nan 8.280 nan 0.000 0.471 1101 R N 2.210 122.652 120.500 -0.096 0.000 2.234 1101 R HA 0.401 4.738 4.340 -0.005 0.000 0.324 1101 R C -0.212 175.881 176.300 -0.344 0.000 1.054 1101 R CA 0.116 55.880 56.100 -0.560 0.000 0.912 1101 R CB 0.488 30.357 30.300 -0.719 0.000 1.030 1101 R HN 0.988 nan 8.270 nan 0.000 0.455 1102 T N 0.342 114.634 114.554 -0.437 0.000 2.814 1102 T HA 0.410 4.757 4.350 -0.005 0.000 0.284 1102 T C 1.339 175.944 174.700 -0.159 0.000 0.998 1102 T CA 0.079 62.053 62.100 -0.209 0.000 0.935 1102 T CB 1.014 69.759 68.868 -0.205 0.000 1.167 1102 T HN 0.567 nan 8.240 nan 0.000 0.545 1103 R N 0.324 120.777 120.500 -0.079 0.000 2.105 1103 R HA 0.122 4.459 4.340 -0.005 0.000 0.214 1103 R C 1.792 178.041 176.300 -0.085 0.000 1.091 1103 R CA 1.622 57.678 56.100 -0.074 0.000 1.007 1103 R CB -1.379 28.902 30.300 -0.031 0.000 0.912 1103 R HN 0.924 nan 8.270 nan 0.000 0.450 1104 D N -0.849 119.506 120.400 -0.074 0.000 2.716 1104 D HA 0.042 4.679 4.640 -0.005 0.000 0.273 1104 D C 1.704 177.948 176.300 -0.094 0.000 1.024 1104 D CA 0.408 54.365 54.000 -0.071 0.000 0.944 1104 D CB -0.091 40.686 40.800 -0.038 0.000 1.186 1104 D HN 0.367 nan 8.370 nan 0.000 0.485 1105 M N 0.989 120.537 119.600 -0.087 0.000 2.659 1105 M HA 0.217 4.694 4.480 -0.005 0.000 0.243 1105 M C 1.239 177.476 176.300 -0.106 0.000 1.111 1105 M CA 0.649 55.895 55.300 -0.088 0.000 1.070 1105 M CB 0.237 32.810 32.600 -0.045 0.000 1.525 1105 M HN 0.312 nan 8.290 nan 0.000 0.517 1106 G N 0.421 109.116 108.800 -0.176 0.000 2.527 1106 G HA2 -0.266 3.691 3.960 -0.005 0.000 0.262 1106 G HA3 -0.266 3.691 3.960 -0.005 0.000 0.262 1106 G C -0.870 173.809 174.900 -0.368 0.000 1.153 1106 G CA -0.435 44.502 45.100 -0.273 0.000 0.954 1106 G HN 0.497 nan 8.290 nan 0.000 0.552 1107 W N 1.721 122.961 121.300 -0.101 0.000 2.261 1107 W HA 0.566 5.223 4.660 -0.004 0.000 0.323 1107 W C 0.807 177.212 176.519 -0.190 0.000 1.243 1107 W CA 0.631 57.863 57.345 -0.189 0.000 1.210 1107 W CB 1.380 30.738 29.460 -0.171 0.000 1.149 1107 W HN 0.966 nan 8.180 nan 0.000 0.562 1108 G N 0.210 108.920 108.800 -0.151 0.000 2.766 1108 G HA2 0.693 4.651 3.960 -0.005 0.000 0.288 1108 G HA3 0.693 4.651 3.960 -0.005 0.000 0.288 1108 G C -2.016 172.871 174.900 -0.021 0.000 1.408 1108 G CA -0.855 44.150 45.100 -0.159 0.000 0.852 1108 G HN 0.293 nan 8.290 nan 0.000 0.487 1109 V N 0.212 120.255 119.914 0.215 0.000 2.604 1109 V HA 0.781 4.898 4.120 -0.005 0.000 0.305 1109 V C -0.073 176.253 176.094 0.387 0.000 1.043 1109 V CA -0.832 61.659 62.300 0.319 0.000 0.888 1109 V CB 1.649 33.612 31.823 0.233 0.000 0.995 1109 V HN 1.087 nan 8.190 nan 0.000 0.429 1110 R N 1.559 122.241 120.500 0.303 0.000 2.836 1110 R HA 0.795 5.132 4.340 -0.005 0.000 0.269 1110 R C -0.855 175.462 176.300 0.029 0.000 1.010 1110 R CA -0.603 55.558 56.100 0.102 0.000 0.930 1110 R CB 1.923 32.130 30.300 -0.155 0.000 1.218 1110 R HN 0.544 nan 8.270 nan 0.000 0.473 1111 S N 1.365 117.058 115.700 -0.012 0.000 2.438 1111 S HA 0.288 4.755 4.470 -0.005 0.000 0.293 1111 S C 0.557 175.134 174.600 -0.038 0.000 1.141 1111 S CA -0.948 57.240 58.200 -0.021 0.000 1.080 1111 S CB 0.503 63.689 63.200 -0.024 0.000 0.978 1111 S HN 0.618 nan 8.310 nan 0.000 0.479 1112 L N 4.835 126.039 121.223 -0.031 0.000 2.660 1112 L HA 0.217 4.554 4.340 -0.005 0.000 0.238 1112 L C 0.664 177.517 176.870 -0.029 0.000 1.161 1112 L CA -0.082 54.737 54.840 -0.035 0.000 0.937 1112 L CB -0.938 41.106 42.059 -0.026 0.000 1.122 1112 L HN 0.727 nan 8.230 nan 0.000 0.435 1113 Q N -3.085 116.699 119.800 -0.027 0.000 2.630 1113 Q HA 0.350 4.687 4.340 -0.005 0.000 0.295 1113 Q C -1.609 174.379 176.000 -0.020 0.000 0.944 1113 Q CA -1.072 54.718 55.803 -0.021 0.000 0.766 1113 Q CB 1.233 29.961 28.738 -0.017 0.000 1.471 1113 Q HN -0.168 nan 8.270 nan 0.000 0.416 1114 D N 1.064 121.456 120.400 -0.014 0.000 2.350 1114 D HA 0.379 5.016 4.640 -0.005 0.000 0.249 1114 D C -0.535 175.760 176.300 -0.007 0.000 1.119 1114 D CA 0.289 54.283 54.000 -0.010 0.000 0.886 1114 D CB 0.834 41.631 40.800 -0.005 0.000 1.195 1114 D HN 0.394 nan 8.370 nan 0.000 0.437 1115 I N 3.791 124.357 120.570 -0.006 0.000 2.382 1115 I HA 0.224 4.391 4.170 -0.005 0.000 0.286 1115 I C -2.326 173.799 176.117 0.013 0.000 1.002 1115 I CA -2.153 59.146 61.300 -0.002 0.000 1.135 1115 I CB 2.123 40.114 38.000 -0.015 0.000 1.288 1115 I HN -0.040 nan 8.210 nan 0.000 0.448 1116 P HA 0.139 nan 4.420 nan 0.000 0.272 1116 P C -2.424 174.909 177.300 0.054 0.000 1.230 1116 P CA -1.067 62.056 63.100 0.038 0.000 0.788 1116 P CB -0.092 31.634 31.700 0.043 0.000 0.949 1117 P HA -0.031 nan 4.420 nan 0.000 0.269 1117 P C 0.660 178.021 177.300 0.101 0.000 1.215 1117 P CA 0.736 63.882 63.100 0.076 0.000 0.780 1117 P CB 0.164 31.905 31.700 0.068 0.000 0.898 1118 G N 0.897 109.773 108.800 0.127 0.000 2.168 1118 G HA2 -0.205 3.752 3.960 -0.005 0.000 0.257 1118 G HA3 -0.205 3.752 3.960 -0.005 0.000 0.257 1118 G C 0.192 175.271 174.900 0.299 0.000 0.997 1118 G CA 0.352 45.544 45.100 0.154 0.000 0.708 1118 G HN 0.673 nan 8.290 nan 0.000 0.520 1119 T N 0.589 115.285 114.554 0.236 0.000 2.889 1119 T HA 0.478 4.825 4.350 -0.005 0.000 0.291 1119 T C -0.010 174.750 174.700 0.101 0.000 0.995 1119 T CA -0.292 61.921 62.100 0.188 0.000 1.092 1119 T CB 1.308 70.217 68.868 0.068 0.000 0.954 1119 T HN 0.524 nan 8.240 nan 0.000 0.506 1120 F N 4.072 123.899 119.950 -0.206 0.000 2.467 1120 F HA 0.361 4.884 4.527 -0.005 0.000 0.362 1120 F C 0.569 176.159 175.800 -0.350 0.000 1.090 1120 F CA -0.421 57.139 58.000 -0.734 0.000 1.202 1120 F CB 0.251 38.865 39.000 -0.644 0.000 1.113 1120 F HN 0.309 nan 8.300 nan 0.000 0.541 1121 V N 4.534 123.809 119.914 -1.066 0.000 2.721 1121 V HA 0.097 4.214 4.120 -0.005 0.000 0.236 1121 V C 0.396 175.901 176.094 -0.981 0.000 1.116 1121 V CA 1.118 62.959 62.300 -0.766 0.000 1.148 1121 V CB 0.250 31.875 31.823 -0.330 0.000 0.886 1121 V HN 0.995 nan 8.190 nan 0.000 0.490 1122 C N -1.334 117.439 119.300 -0.879 0.000 3.312 1122 C HA 0.688 5.146 4.460 -0.005 0.000 0.332 1122 C C -0.649 174.277 174.990 -0.107 0.000 1.340 1122 C CA -1.130 57.612 59.018 -0.459 0.000 1.265 1122 C CB 1.306 28.980 27.740 -0.109 0.000 1.563 1122 C HN 0.507 nan 8.230 nan 0.000 0.471 1123 E N -0.186 120.041 120.200 0.045 0.000 2.248 1123 E HA 0.397 4.744 4.350 -0.005 0.000 0.272 1123 E C -1.660 174.873 176.600 -0.112 0.000 1.008 1123 E CA -0.504 55.890 56.400 -0.010 0.000 0.856 1123 E CB 1.144 30.869 29.700 0.041 0.000 1.120 1123 E HN 0.732 nan 8.360 nan 0.000 0.397 1124 Y N 4.143 124.186 120.300 -0.427 0.000 2.600 1124 Y HA 0.268 4.815 4.550 -0.004 0.000 0.351 1124 Y C -1.118 174.630 175.900 -0.253 0.000 1.042 1124 Y CA -0.368 57.523 58.100 -0.348 0.000 1.333 1124 Y CB 0.343 38.378 38.460 -0.708 0.000 1.172 1124 Y HN 0.166 nan 8.280 nan 0.000 0.517 1125 V N 6.279 125.958 119.914 -0.391 0.000 2.427 1125 V HA 0.828 4.945 4.120 -0.005 0.000 0.286 1125 V C 0.414 176.335 176.094 -0.289 0.000 1.034 1125 V CA 0.240 62.382 62.300 -0.264 0.000 0.893 1125 V CB 0.856 32.548 31.823 -0.217 0.000 0.982 1125 V HN 0.934 nan 8.190 nan 0.000 0.452 1126 G N 3.519 112.247 108.800 -0.120 0.000 2.677 1126 G HA2 0.432 4.389 3.960 -0.005 0.000 0.283 1126 G HA3 0.432 4.389 3.960 -0.005 0.000 0.283 1126 G C -1.261 173.660 174.900 0.035 0.000 1.221 1126 G CA -0.444 44.632 45.100 -0.039 0.000 0.851 1126 G HN 0.593 nan 8.290 nan 0.000 0.504 1127 E N -0.148 120.124 120.200 0.119 0.000 2.227 1127 E HA 0.457 4.804 4.350 -0.005 0.000 0.282 1127 E C -1.090 175.586 176.600 0.127 0.000 1.015 1127 E CA -0.672 55.792 56.400 0.108 0.000 0.823 1127 E CB 1.468 31.304 29.700 0.226 0.000 1.081 1127 E HN 0.303 nan 8.360 nan 0.000 0.396 1128 L N 7.370 128.642 121.223 0.082 0.000 2.278 1128 L HA 0.370 4.707 4.340 -0.005 0.000 0.287 1128 L C -0.611 176.367 176.870 0.180 0.000 1.072 1128 L CA -0.001 54.921 54.840 0.136 0.000 0.819 1128 L CB 0.368 42.455 42.059 0.047 0.000 1.176 1128 L HN 0.487 nan 8.230 nan 0.000 0.435 1129 I N 1.257 121.985 120.570 0.263 0.000 3.042 1129 I HA 0.706 4.873 4.170 -0.005 0.000 0.310 1129 I C -0.055 176.258 176.117 0.326 0.000 1.117 1129 I CA -0.777 60.676 61.300 0.255 0.000 1.003 1129 I CB 2.134 40.247 38.000 0.189 0.000 1.228 1129 I HN 0.597 nan 8.210 nan 0.000 0.443 1130 S N 1.094 116.925 115.700 0.218 0.000 2.614 1130 S HA 0.091 4.559 4.470 -0.005 0.000 0.265 1130 S C 0.682 175.243 174.600 -0.065 0.000 1.303 1130 S CA 0.132 58.336 58.200 0.007 0.000 1.000 1130 S CB 1.403 64.596 63.200 -0.011 0.000 0.935 1130 S HN 0.847 nan 8.310 nan 0.000 0.551 1131 D N 1.328 121.599 120.400 -0.215 0.000 2.092 1131 D HA -0.177 4.460 4.640 -0.005 0.000 0.193 1131 D C 2.240 178.508 176.300 -0.055 0.000 0.994 1131 D CA 2.336 56.261 54.000 -0.124 0.000 0.828 1131 D CB -0.719 39.980 40.800 -0.168 0.000 0.963 1131 D HN 0.687 nan 8.370 nan 0.000 0.450 1132 S N -0.095 115.570 115.700 -0.058 0.000 2.370 1132 S HA -0.234 4.233 4.470 -0.005 0.000 0.226 1132 S C 1.983 176.587 174.600 0.006 0.000 1.033 1132 S CA 1.534 59.721 58.200 -0.022 0.000 1.011 1132 S CB -0.606 62.582 63.200 -0.020 0.000 0.852 1132 S HN 0.246 nan 8.310 nan 0.000 0.457 1133 E N 2.410 122.622 120.200 0.019 0.000 2.209 1133 E HA -0.041 4.306 4.350 -0.005 0.000 0.196 1133 E C 1.885 178.523 176.600 0.064 0.000 0.993 1133 E CA 1.328 57.758 56.400 0.050 0.000 0.819 1133 E CB -0.819 28.926 29.700 0.075 0.000 0.745 1133 E HN 0.655 nan 8.360 nan 0.000 0.477 1134 A N 0.336 123.188 122.820 0.054 0.000 2.014 1134 A HA -0.099 4.218 4.320 -0.005 0.000 0.218 1134 A C 1.690 179.301 177.584 0.046 0.000 1.163 1134 A CA 1.394 53.469 52.037 0.063 0.000 0.652 1134 A CB -0.274 18.757 19.000 0.052 0.000 0.808 1134 A HN 0.189 nan 8.150 nan 0.000 0.449 1135 D N -0.357 120.059 120.400 0.027 0.000 2.363 1135 D HA -0.002 4.636 4.640 -0.005 0.000 0.226 1135 D C 1.147 177.462 176.300 0.026 0.000 1.020 1135 D CA 1.263 55.273 54.000 0.018 0.000 0.892 1135 D CB 0.392 41.195 40.800 0.005 0.000 0.900 1135 D HN 0.437 nan 8.370 nan 0.000 0.531 1136 V N -2.222 117.716 119.914 0.039 0.000 2.988 1136 V HA 0.396 4.513 4.120 -0.005 0.000 0.356 1136 V C 0.105 176.238 176.094 0.064 0.000 1.380 1136 V CA -0.635 61.691 62.300 0.043 0.000 1.184 1136 V CB 0.033 31.878 31.823 0.036 0.000 1.204 1136 V HN -0.158 nan 8.190 nan 0.000 0.530 1137 R N 0.290 120.837 120.500 0.078 0.000 2.439 1137 R HA 0.657 4.995 4.340 -0.005 0.000 0.310 1137 R C 1.209 177.566 176.300 0.095 0.000 0.955 1137 R CA 0.365 56.535 56.100 0.116 0.000 0.853 1137 R CB 2.005 32.400 30.300 0.157 0.000 1.171 1137 R HN 0.437 nan 8.270 nan 0.000 0.449 1138 E N 2.641 122.903 120.200 0.102 0.000 2.005 1138 E HA -0.196 4.151 4.350 -0.005 0.000 0.198 1138 E C 0.559 177.200 176.600 0.068 0.000 1.010 1138 E CA 1.442 57.887 56.400 0.075 0.000 0.825 1138 E CB -0.210 29.539 29.700 0.082 0.000 0.769 1138 E HN 0.600 nan 8.360 nan 0.000 0.456 1139 E N 1.794 122.045 120.200 0.084 0.000 2.265 1139 E HA 0.149 4.497 4.350 -0.005 0.000 0.272 1139 E C -0.601 176.047 176.600 0.081 0.000 1.067 1139 E CA 0.419 56.860 56.400 0.069 0.000 0.900 1139 E CB 0.744 30.465 29.700 0.036 0.000 1.017 1139 E HN 0.534 nan 8.360 nan 0.000 0.431 1140 D N 2.072 122.508 120.400 0.060 0.000 2.673 1140 D HA 0.073 4.710 4.640 -0.005 0.000 0.278 1140 D C -0.128 176.197 176.300 0.041 0.000 1.393 1140 D CA -0.190 53.844 54.000 0.058 0.000 0.805 1140 D CB -0.098 40.715 40.800 0.020 0.000 1.110 1140 D HN 0.216 nan 8.370 nan 0.000 0.476 1141 S N -0.535 115.176 115.700 0.018 0.000 2.558 1141 S HA 0.055 4.522 4.470 -0.005 0.000 0.217 1141 S C 0.097 174.505 174.600 -0.320 0.000 0.975 1141 S CA -0.015 58.138 58.200 -0.080 0.000 0.912 1141 S CB -0.224 62.842 63.200 -0.223 0.000 0.776 1141 S HN 0.348 nan 8.310 nan 0.000 0.526 1142 Y N 1.298 121.616 120.300 0.030 0.000 2.722 1142 Y HA 0.493 5.040 4.550 -0.004 0.000 0.314 1142 Y C -0.134 175.849 175.900 0.138 0.000 1.008 1142 Y CA -0.499 57.626 58.100 0.041 0.000 1.294 1142 Y CB -0.052 38.369 38.460 -0.065 0.000 1.231 1142 Y HN 0.046 nan 8.280 nan 0.000 0.558 1143 L N 0.316 121.647 121.223 0.180 0.000 2.334 1143 L HA 0.500 4.837 4.340 -0.005 0.000 0.276 1143 L C -1.151 175.774 176.870 0.092 0.000 1.014 1143 L CA -0.866 54.080 54.840 0.176 0.000 0.815 1143 L CB 2.013 44.142 42.059 0.117 0.000 1.268 1143 L HN 0.100 nan 8.230 nan 0.000 0.428 1144 F N 1.664 121.583 119.950 -0.053 0.000 2.539 1144 F HA 0.355 4.879 4.527 -0.004 0.000 0.328 1144 F C -0.411 175.362 175.800 -0.045 0.000 1.148 1144 F CA -0.790 57.098 58.000 -0.187 0.000 0.940 1144 F CB 1.280 39.964 39.000 -0.527 0.000 1.194 1144 F HN 0.405 nan 8.300 nan 0.000 0.438 1145 D N 6.743 127.058 120.400 -0.142 0.000 2.304 1145 D HA 0.248 4.885 4.640 -0.005 0.000 0.250 1145 D C 0.061 176.422 176.300 0.101 0.000 1.107 1145 D CA 0.140 54.141 54.000 0.001 0.000 0.885 1145 D CB 2.008 42.771 40.800 -0.061 0.000 1.192 1145 D HN 0.550 nan 8.370 nan 0.000 0.436 1146 L N 1.239 122.558 121.223 0.161 0.000 2.959 1146 L HA 0.188 4.525 4.340 -0.005 0.000 0.236 1146 L C 0.853 177.790 176.870 0.113 0.000 1.296 1146 L CA -0.531 54.411 54.840 0.170 0.000 1.047 1146 L CB -0.255 41.920 42.059 0.194 0.000 1.395 1146 L HN 0.358 nan 8.230 nan 0.000 0.492 1147 D N 0.228 120.670 120.400 0.070 0.000 2.472 1147 D HA 0.425 5.062 4.640 -0.005 0.000 0.237 1147 D C 0.235 176.566 176.300 0.053 0.000 1.141 1147 D CA 0.935 54.962 54.000 0.045 0.000 0.875 1147 D CB 0.366 41.179 40.800 0.022 0.000 1.192 1147 D HN 0.614 nan 8.370 nan 0.000 0.450 1148 N N -0.756 117.969 118.700 0.041 0.000 2.336 1148 N HA 0.652 5.389 4.740 -0.005 0.000 0.290 1148 N C 0.894 176.421 175.510 0.029 0.000 1.058 1148 N CA 0.146 53.222 53.050 0.043 0.000 0.865 1148 N CB 1.226 39.742 38.487 0.048 0.000 1.581 1148 N HN 0.934 nan 8.380 nan 0.000 0.480 1149 K N -0.487 119.931 120.400 0.029 0.000 2.616 1149 K HA -0.002 4.315 4.320 -0.005 0.000 0.192 1149 K C 0.536 177.147 176.600 0.018 0.000 1.031 1149 K CA 1.315 57.615 56.287 0.021 0.000 1.004 1149 K CB -0.646 31.867 32.500 0.022 0.000 0.810 1149 K HN 0.750 nan 8.250 nan 0.000 0.497 1150 D N -0.718 119.695 120.400 0.022 0.000 2.340 1150 D HA 0.118 4.756 4.640 -0.005 0.000 0.220 1150 D C 1.510 177.819 176.300 0.014 0.000 1.039 1150 D CA 0.900 54.912 54.000 0.021 0.000 0.866 1150 D CB 0.560 41.377 40.800 0.028 0.000 0.913 1150 D HN 0.537 nan 8.370 nan 0.000 0.523 1151 G N 1.058 109.861 108.800 0.006 0.000 2.396 1151 G HA2 -0.388 3.569 3.960 -0.005 0.000 0.242 1151 G HA3 -0.388 3.569 3.960 -0.005 0.000 0.242 1151 G C 0.713 175.597 174.900 -0.026 0.000 1.069 1151 G CA 0.445 45.539 45.100 -0.009 0.000 0.633 1151 G HN 0.602 nan 8.290 nan 0.000 0.517 1152 E N 0.893 121.093 120.200 0.001 0.000 1.939 1152 E HA 0.521 4.868 4.350 -0.005 0.000 0.259 1152 E C 0.065 176.661 176.600 -0.007 0.000 1.259 1152 E CA 0.590 56.998 56.400 0.014 0.000 0.971 1152 E CB 0.405 30.174 29.700 0.114 0.000 1.055 1152 E HN 1.196 nan 8.360 nan 0.000 0.420 1153 V N 2.993 122.798 119.914 -0.182 0.000 2.459 1153 V HA 0.694 4.811 4.120 -0.005 0.000 0.295 1153 V C -0.879 174.975 176.094 -0.401 0.000 1.029 1153 V CA -0.651 61.561 62.300 -0.146 0.000 0.874 1153 V CB 0.845 32.613 31.823 -0.091 0.000 0.985 1153 V HN 0.788 nan 8.190 nan 0.000 0.438 1154 Y N 1.935 122.239 120.300 0.006 0.000 2.634 1154 Y HA 0.758 5.305 4.550 -0.005 0.000 0.340 1154 Y C 0.129 176.090 175.900 0.101 0.000 1.058 1154 Y CA -0.663 57.480 58.100 0.071 0.000 1.081 1154 Y CB 2.140 40.659 38.460 0.099 0.000 1.295 1154 Y HN 0.615 nan 8.280 nan 0.000 0.487 1155 C N 1.086 120.568 119.300 0.303 0.000 3.154 1155 C HA 0.674 5.131 4.460 -0.005 0.000 0.312 1155 C C -0.738 174.419 174.990 0.279 0.000 1.349 1155 C CA -1.151 58.017 59.018 0.250 0.000 1.518 1155 C CB 1.735 29.581 27.740 0.178 0.000 1.934 1155 C HN 0.582 nan 8.230 nan 0.000 0.462 1156 I N 1.903 122.647 120.570 0.289 0.000 2.382 1156 I HA 0.272 4.439 4.170 -0.005 0.000 0.286 1156 I C -1.036 175.277 176.117 0.327 0.000 1.002 1156 I CA 0.283 61.759 61.300 0.293 0.000 1.135 1156 I CB 1.133 39.331 38.000 0.330 0.000 1.288 1156 I HN 0.602 nan 8.210 nan 0.000 0.448 1157 D N 5.620 126.179 120.400 0.264 0.000 2.373 1157 D HA 0.432 5.069 4.640 -0.005 0.000 0.227 1157 D C 0.402 176.817 176.300 0.192 0.000 1.091 1157 D CA -0.323 53.825 54.000 0.248 0.000 0.840 1157 D CB 1.937 42.881 40.800 0.240 0.000 1.060 1157 D HN 0.614 nan 8.370 nan 0.000 0.502 1158 A N 4.245 127.152 122.820 0.145 0.000 2.379 1158 A HA 0.083 4.400 4.320 -0.005 0.000 0.236 1158 A C 1.872 179.266 177.584 -0.316 0.000 1.272 1158 A CA -0.071 51.924 52.037 -0.070 0.000 0.886 1158 A CB -0.091 18.790 19.000 -0.198 0.000 0.962 1158 A HN 0.467 nan 8.150 nan 0.000 0.504 1159 R N 0.225 120.530 120.500 -0.324 0.000 2.082 1159 R HA -0.119 4.218 4.340 -0.005 0.000 0.234 1159 R C 1.038 176.862 176.300 -0.792 0.000 1.136 1159 R CA 2.449 58.092 56.100 -0.761 0.000 0.935 1159 R CB -0.827 28.998 30.300 -0.792 0.000 0.842 1159 R HN 0.426 nan 8.270 nan 0.000 0.430 1160 F N -2.001 117.817 119.950 -0.219 0.000 2.317 1160 F HA 0.233 4.757 4.527 -0.005 0.000 0.293 1160 F C 0.141 175.586 175.800 -0.593 0.000 1.085 1160 F CA 0.230 57.987 58.000 -0.404 0.000 1.390 1160 F CB 0.026 38.752 39.000 -0.456 0.000 1.077 1160 F HN -0.103 nan 8.300 nan 0.000 0.517 1161 Y N -0.365 119.992 120.300 0.094 0.000 2.373 1161 Y HA 0.658 5.205 4.550 -0.005 0.000 0.336 1161 Y C 0.306 176.140 175.900 -0.110 0.000 0.979 1161 Y CA -1.424 56.681 58.100 0.010 0.000 1.080 1161 Y CB 1.713 40.176 38.460 0.005 0.000 1.190 1161 Y HN -0.022 nan 8.280 nan 0.000 0.446 1162 G N 2.144 110.911 108.800 -0.056 0.000 2.523 1162 G HA2 0.335 4.292 3.960 -0.005 0.000 0.291 1162 G HA3 0.335 4.292 3.960 -0.005 0.000 0.291 1162 G C -1.601 172.983 174.900 -0.526 0.000 1.450 1162 G CA -1.100 43.821 45.100 -0.298 0.000 0.790 1162 G HN 0.562 nan 8.290 nan 0.000 0.496 1163 N N -1.332 116.996 118.700 -0.620 0.000 2.717 1163 N HA 0.310 5.047 4.740 -0.005 0.000 0.314 1163 N C 1.450 176.785 175.510 -0.290 0.000 1.324 1163 N CA 0.079 52.617 53.050 -0.855 0.000 0.902 1163 N CB 0.731 38.946 38.487 -0.454 0.000 1.126 1163 N HN 0.728 nan 8.380 nan 0.000 0.579 1164 V N 0.342 120.353 119.914 0.162 0.000 2.568 1164 V HA -0.185 3.932 4.120 -0.005 0.000 0.253 1164 V C 1.943 178.132 176.094 0.159 0.000 1.072 1164 V CA 2.188 64.685 62.300 0.329 0.000 1.084 1164 V CB -1.089 30.928 31.823 0.324 0.000 0.676 1164 V HN 0.668 nan 8.190 nan 0.000 0.469 1165 S N 0.677 116.374 115.700 -0.004 0.000 2.419 1165 S HA -0.197 4.270 4.470 -0.005 0.000 0.233 1165 S C 1.838 176.433 174.600 -0.007 0.000 1.016 1165 S CA 1.578 59.796 58.200 0.029 0.000 0.974 1165 S CB -0.442 62.760 63.200 0.003 0.000 0.786 1165 S HN 0.879 nan 8.310 nan 0.000 0.492 1166 R N 0.148 120.472 120.500 -0.294 0.000 2.293 1166 R HA -0.025 4.313 4.340 -0.005 0.000 0.219 1166 R C 0.634 176.821 176.300 -0.189 0.000 1.091 1166 R CA 1.244 57.172 56.100 -0.287 0.000 1.004 1166 R CB -0.543 29.356 30.300 -0.669 0.000 0.865 1166 R HN 0.352 nan 8.270 nan 0.000 0.469 1167 F N 1.073 121.085 119.950 0.104 0.000 2.664 1167 F HA 0.399 4.923 4.527 -0.005 0.000 0.303 1167 F C 0.616 176.513 175.800 0.162 0.000 1.092 1167 F CA -0.889 57.187 58.000 0.127 0.000 1.305 1167 F CB 0.324 39.363 39.000 0.064 0.000 1.054 1167 F HN -0.138 nan 8.300 nan 0.000 0.565 1168 I N 1.317 122.094 120.570 0.346 0.000 2.441 1168 I HA 0.068 4.235 4.170 -0.005 0.000 0.287 1168 I C 0.188 176.489 176.117 0.306 0.000 1.049 1168 I CA -0.240 61.249 61.300 0.315 0.000 1.381 1168 I CB 0.322 38.530 38.000 0.345 0.000 1.409 1168 I HN 0.013 nan 8.210 nan 0.000 0.523 1169 N N 4.189 122.992 118.700 0.172 0.000 2.458 1169 N HA 0.176 4.913 4.740 -0.005 0.000 0.271 1169 N C -0.314 175.056 175.510 -0.233 0.000 1.210 1169 N CA -0.437 52.646 53.050 0.054 0.000 0.978 1169 N CB 0.689 39.193 38.487 0.028 0.000 1.206 1169 N HN 0.533 nan 8.380 nan 0.000 0.536 1170 H N 0.770 119.369 119.070 -0.785 0.000 2.582 1170 H HA 0.143 4.696 4.556 -0.005 0.000 0.345 1170 H C -0.984 174.151 175.328 -0.323 0.000 1.104 1170 H CA 0.414 55.860 56.048 -1.004 0.000 1.390 1170 H CB 0.559 29.380 29.762 -1.568 0.000 1.461 1170 H HN 0.483 nan 8.280 nan 0.000 0.551 1171 H N 3.936 122.299 119.070 -1.179 0.000 2.954 1171 H HA 0.162 4.715 4.556 -0.005 0.000 0.361 1171 H C 0.145 175.057 175.328 -0.693 0.000 1.122 1171 H CA -0.509 55.148 56.048 -0.650 0.000 1.217 1171 H CB 1.443 31.033 29.762 -0.286 0.000 1.776 1171 H HN 0.699 nan 8.280 nan 0.000 0.533 1172 C N 1.846 120.924 119.300 -0.371 0.000 2.432 1172 C HA 0.023 4.480 4.460 -0.005 0.000 0.282 1172 C C 0.986 176.044 174.990 0.113 0.000 1.388 1172 C CA 0.419 59.407 59.018 -0.049 0.000 1.777 1172 C CB -0.307 27.415 27.740 -0.030 0.000 1.882 1172 C HN 0.542 nan 8.230 nan 0.000 0.520 1173 E N 0.689 121.115 120.200 0.376 0.000 3.659 1173 E HA 0.199 4.546 4.350 -0.005 0.000 0.217 1173 E C -2.424 174.220 176.600 0.074 0.000 1.141 1173 E CA -1.537 54.992 56.400 0.216 0.000 1.340 1173 E CB 0.045 29.860 29.700 0.191 0.000 1.295 1173 E HN 0.454 nan 8.360 nan 0.000 0.434 1174 P HA -0.055 nan 4.420 nan 0.000 0.264 1174 P C 0.211 177.489 177.300 -0.036 0.000 1.183 1174 P CA 0.096 63.173 63.100 -0.037 0.000 0.763 1174 P CB 0.595 32.331 31.700 0.060 0.000 0.807 1175 N N 2.326 120.979 118.700 -0.079 0.000 2.383 1175 N HA 0.087 4.824 4.740 -0.005 0.000 0.192 1175 N C 0.044 175.572 175.510 0.029 0.000 1.141 1175 N CA 0.258 53.289 53.050 -0.032 0.000 0.851 1175 N CB -0.130 38.318 38.487 -0.064 0.000 0.976 1175 N HN 0.352 nan 8.380 nan 0.000 0.465 1176 L N -0.203 121.058 121.223 0.062 0.000 2.431 1176 L HA 0.591 4.928 4.340 -0.005 0.000 0.266 1176 L C -1.237 175.772 176.870 0.232 0.000 0.978 1176 L CA -1.234 53.676 54.840 0.116 0.000 0.822 1176 L CB 2.652 44.699 42.059 -0.021 0.000 1.310 1176 L HN -0.162 nan 8.230 nan 0.000 0.409 1177 V N 4.594 124.707 119.914 0.332 0.000 2.588 1177 V HA 0.659 4.776 4.120 -0.005 0.000 0.304 1177 V C -2.341 174.055 176.094 0.503 0.000 1.042 1177 V CA -1.947 60.585 62.300 0.387 0.000 0.877 1177 V CB 2.957 34.962 31.823 0.304 0.000 0.996 1177 V HN 0.540 nan 8.190 nan 0.000 0.425 1178 P HA 0.370 nan 4.420 nan 0.000 0.284 1178 P C -1.272 176.152 177.300 0.206 0.000 1.253 1178 P CA -0.140 63.116 63.100 0.260 0.000 0.800 1178 P CB 1.744 33.576 31.700 0.220 0.000 0.961 1179 V N 4.295 124.297 119.914 0.146 0.000 2.709 1179 V HA 0.374 4.491 4.120 -0.005 0.000 0.308 1179 V C 0.584 176.691 176.094 0.021 0.000 1.062 1179 V CA -0.924 61.462 62.300 0.144 0.000 0.901 1179 V CB 2.129 34.078 31.823 0.210 0.000 1.003 1179 V HN 0.446 nan 8.190 nan 0.000 0.425 1180 R N 2.472 122.963 120.500 -0.014 0.000 2.316 1180 R HA 0.595 4.932 4.340 -0.005 0.000 0.314 1180 R C -0.936 175.233 176.300 -0.220 0.000 1.069 1180 R CA -0.173 55.841 56.100 -0.143 0.000 0.959 1180 R CB 1.131 31.386 30.300 -0.076 0.000 0.987 1180 R HN 0.521 nan 8.270 nan 0.000 0.446 1181 V N 4.123 123.805 119.914 -0.387 0.000 2.864 1181 V HA 0.535 4.652 4.120 -0.005 0.000 0.314 1181 V C -0.731 174.934 176.094 -0.716 0.000 1.073 1181 V CA -0.827 61.261 62.300 -0.353 0.000 0.956 1181 V CB 1.916 33.654 31.823 -0.141 0.000 1.023 1181 V HN 0.498 nan 8.190 nan 0.000 0.435 1182 F N 2.246 122.026 119.950 -0.284 0.000 2.529 1182 F HA 0.703 5.227 4.527 -0.005 0.000 0.320 1182 F C 0.393 176.109 175.800 -0.141 0.000 1.118 1182 F CA -0.352 57.474 58.000 -0.289 0.000 0.915 1182 F CB 2.097 40.841 39.000 -0.427 0.000 1.161 1182 F HN 0.403 nan 8.300 nan 0.000 0.445 1183 M N 1.272 120.867 119.600 -0.008 0.000 3.105 1183 M HA 0.360 4.837 4.480 -0.005 0.000 0.157 1183 M C 1.852 178.212 176.300 0.099 0.000 1.882 1183 M CA 0.410 55.737 55.300 0.045 0.000 1.650 1183 M CB -0.384 32.209 32.600 -0.012 0.000 0.973 1183 M HN 0.555 nan 8.290 nan 0.000 0.629 1184 A N 0.173 123.046 122.820 0.089 0.000 2.125 1184 A HA -0.081 4.236 4.320 -0.005 0.000 0.219 1184 A C 0.436 178.208 177.584 0.313 0.000 1.156 1184 A CA 1.787 53.964 52.037 0.234 0.000 0.671 1184 A CB -1.227 17.861 19.000 0.147 0.000 0.794 1184 A HN 0.763 nan 8.150 nan 0.000 0.459 1185 H N -4.459 114.755 119.070 0.241 0.000 2.985 1185 H HA 0.687 5.240 4.556 -0.005 0.000 0.360 1185 H C -0.809 174.711 175.328 0.320 0.000 1.221 1185 H CA -0.962 55.231 56.048 0.241 0.000 1.121 1185 H CB 0.609 30.487 29.762 0.193 0.000 1.854 1185 H HN 0.014 nan 8.280 nan 0.000 0.551 1186 Q N 0.452 120.549 119.800 0.496 0.000 2.217 1186 Q HA 0.147 4.484 4.340 -0.005 0.000 0.340 1186 Q C -0.943 175.207 176.000 0.249 0.000 0.893 1186 Q CA -0.436 55.547 55.803 0.300 0.000 1.142 1186 Q CB 0.858 29.718 28.738 0.202 0.000 1.288 1186 Q HN 0.545 nan 8.270 nan 0.000 0.426 1187 D N 1.356 122.104 120.400 0.580 0.000 2.393 1187 D HA 0.089 4.726 4.640 -0.005 0.000 0.232 1187 D C 0.921 177.472 176.300 0.420 0.000 1.192 1187 D CA -0.137 54.080 54.000 0.362 0.000 0.882 1187 D CB 0.894 41.868 40.800 0.289 0.000 1.038 1187 D HN 0.336 nan 8.370 nan 0.000 0.499 1188 L N 3.362 124.675 121.223 0.150 0.000 2.349 1188 L HA -0.144 4.193 4.340 -0.005 0.000 0.220 1188 L C 2.314 179.309 176.870 0.208 0.000 1.130 1188 L CA 0.787 55.727 54.840 0.167 0.000 0.791 1188 L CB -0.218 41.863 42.059 0.036 0.000 0.918 1188 L HN 0.272 nan 8.230 nan 0.000 0.444 1189 R N -0.395 120.101 120.500 -0.006 0.000 2.189 1189 R HA -0.034 4.303 4.340 -0.005 0.000 0.218 1189 R C 0.147 176.086 176.300 -0.602 0.000 1.074 1189 R CA 0.799 56.677 56.100 -0.370 0.000 0.991 1189 R CB 0.047 29.888 30.300 -0.766 0.000 0.883 1189 R HN 0.176 nan 8.270 nan 0.000 0.457 1190 F N 1.787 121.841 119.950 0.174 0.000 2.532 1190 F HA 0.306 4.830 4.527 -0.004 0.000 0.313 1190 F C -2.043 173.828 175.800 0.118 0.000 1.301 1190 F CA -3.069 55.006 58.000 0.124 0.000 1.154 1190 F CB 0.645 39.665 39.000 0.033 0.000 1.335 1190 F HN -0.174 nan 8.300 nan 0.000 0.542 1191 P HA 0.210 nan 4.420 nan 0.000 0.275 1191 P C -0.344 176.762 177.300 -0.323 0.000 1.228 1191 P CA -0.360 62.409 63.100 -0.552 0.000 0.786 1191 P CB 1.246 32.679 31.700 -0.445 0.000 0.927 1192 R N 1.921 122.158 120.500 -0.439 0.000 2.404 1192 R HA 0.463 4.800 4.340 -0.005 0.000 0.291 1192 R C 0.059 176.174 176.300 -0.309 0.000 1.025 1192 R CA -0.910 55.025 56.100 -0.275 0.000 0.991 1192 R CB 0.703 30.860 30.300 -0.238 0.000 1.053 1192 R HN 0.438 nan 8.270 nan 0.000 0.479 1193 I N 2.625 122.991 120.570 -0.340 0.000 2.301 1193 I HA 0.250 4.417 4.170 -0.005 0.000 0.292 1193 I C 0.211 176.044 176.117 -0.473 0.000 1.046 1193 I CA -0.354 60.648 61.300 -0.498 0.000 1.282 1193 I CB 0.761 38.201 38.000 -0.934 0.000 1.409 1193 I HN 0.622 nan 8.210 nan 0.000 0.484 1194 A N 7.331 129.987 122.820 -0.273 0.000 2.303 1194 A HA 0.729 5.046 4.320 -0.005 0.000 0.320 1194 A C -0.828 176.736 177.584 -0.034 0.000 1.192 1194 A CA -0.421 51.590 52.037 -0.042 0.000 0.821 1194 A CB 0.412 19.506 19.000 0.157 0.000 1.188 1194 A HN 0.403 nan 8.150 nan 0.000 0.492 1195 F N 1.545 121.499 119.950 0.006 0.000 2.410 1195 F HA 0.583 5.107 4.527 -0.005 0.000 0.348 1195 F C -0.186 175.519 175.800 -0.160 0.000 1.106 1195 F CA -0.161 57.820 58.000 -0.032 0.000 1.163 1195 F CB 0.846 39.774 39.000 -0.120 0.000 1.129 1195 F HN 0.447 nan 8.300 nan 0.000 0.516 1196 F N 0.608 120.713 119.950 0.258 0.000 2.532 1196 F HA 0.400 4.924 4.527 -0.004 0.000 0.321 1196 F C 0.112 175.975 175.800 0.104 0.000 1.089 1196 F CA -1.083 57.005 58.000 0.147 0.000 0.926 1196 F CB 1.880 40.924 39.000 0.075 0.000 1.168 1196 F HN 0.383 nan 8.300 nan 0.000 0.459 1197 S N -0.554 115.271 115.700 0.208 0.000 2.531 1197 S HA 0.116 4.583 4.470 -0.005 0.000 0.279 1197 S C 0.859 175.547 174.600 0.146 0.000 1.305 1197 S CA -0.017 58.260 58.200 0.128 0.000 1.058 1197 S CB 0.964 64.207 63.200 0.072 0.000 0.899 1197 S HN 0.841 nan 8.310 nan 0.000 0.493 1198 T N 0.064 114.691 114.554 0.120 0.000 3.100 1198 T HA 0.209 4.556 4.350 -0.005 0.000 0.253 1198 T C 0.528 175.276 174.700 0.080 0.000 1.118 1198 T CA -0.091 62.077 62.100 0.113 0.000 1.058 1198 T CB -0.572 68.361 68.868 0.108 0.000 0.953 1198 T HN 0.972 nan 8.240 nan 0.000 0.515 1199 R N -0.997 119.540 120.500 0.061 0.000 2.921 1199 R HA 0.604 4.941 4.340 -0.005 0.000 0.268 1199 R C -1.733 174.587 176.300 0.034 0.000 1.008 1199 R CA -1.228 54.898 56.100 0.044 0.000 0.876 1199 R CB 0.074 30.391 30.300 0.028 0.000 1.395 1199 R HN 0.068 nan 8.270 nan 0.000 0.443 1200 L N 1.673 122.911 121.223 0.025 0.000 2.410 1200 L HA 0.434 4.771 4.340 -0.005 0.000 0.273 1200 L C -0.889 175.984 176.870 0.004 0.000 1.144 1200 L CA 0.263 55.114 54.840 0.018 0.000 0.863 1200 L CB 0.366 42.435 42.059 0.016 0.000 1.140 1200 L HN 0.509 nan 8.230 nan 0.000 0.463 1201 I N 5.236 125.806 120.570 -0.000 0.000 2.339 1201 I HA 0.300 4.467 4.170 -0.005 0.000 0.290 1201 I C 0.043 176.151 176.117 -0.015 0.000 0.994 1201 I CA -0.564 60.728 61.300 -0.013 0.000 1.191 1201 I CB 1.180 39.170 38.000 -0.016 0.000 1.343 1201 I HN 0.638 nan 8.210 nan 0.000 0.458 1202 E N 4.690 124.878 120.200 -0.020 0.000 2.331 1202 E HA 0.424 4.771 4.350 -0.005 0.000 0.272 1202 E C -0.017 176.565 176.600 -0.029 0.000 1.036 1202 E CA -0.713 55.675 56.400 -0.021 0.000 0.864 1202 E CB 1.225 30.913 29.700 -0.020 0.000 1.035 1202 E HN 0.697 nan 8.360 nan 0.000 0.408 1203 A N 2.044 124.847 122.820 -0.029 0.000 2.566 1203 A HA 0.300 4.618 4.320 -0.005 0.000 0.245 1203 A C 1.294 178.847 177.584 -0.052 0.000 1.056 1203 A CA 0.923 52.938 52.037 -0.037 0.000 0.757 1203 A CB -0.623 18.358 19.000 -0.031 0.000 0.979 1203 A HN 0.875 nan 8.150 nan 0.000 0.508 1204 G N 1.326 110.082 108.800 -0.073 0.000 2.213 1204 G HA2 -0.210 3.747 3.960 -0.005 0.000 0.236 1204 G HA3 -0.210 3.747 3.960 -0.005 0.000 0.236 1204 G C 0.219 175.046 174.900 -0.122 0.000 0.991 1204 G CA 0.381 45.413 45.100 -0.112 0.000 0.629 1204 G HN 0.991 nan 8.290 nan 0.000 0.517 1205 E N 0.856 121.011 120.200 -0.075 0.000 2.373 1205 E HA 0.407 4.754 4.350 -0.005 0.000 0.267 1205 E C 0.508 177.090 176.600 -0.030 0.000 1.032 1205 E CA -0.337 56.033 56.400 -0.051 0.000 0.889 1205 E CB 0.379 30.056 29.700 -0.038 0.000 0.984 1205 E HN 0.455 nan 8.360 nan 0.000 0.425 1206 Q N 4.017 123.829 119.800 0.020 0.000 2.288 1206 Q HA 0.223 4.561 4.340 -0.005 0.000 0.254 1206 Q C -0.847 175.195 176.000 0.070 0.000 0.932 1206 Q CA -0.520 55.356 55.803 0.123 0.000 0.902 1206 Q CB 0.719 29.604 28.738 0.244 0.000 1.203 1206 Q HN 0.504 nan 8.270 nan 0.000 0.415 1207 L N 2.735 124.012 121.223 0.090 0.000 2.417 1207 L HA 0.660 4.997 4.340 -0.005 0.000 0.268 1207 L C 0.551 177.446 176.870 0.043 0.000 1.158 1207 L CA -0.304 54.559 54.840 0.039 0.000 0.819 1207 L CB 0.934 43.016 42.059 0.037 0.000 1.112 1207 L HN 0.842 nan 8.230 nan 0.000 0.458 1208 G N 1.848 110.650 108.800 0.003 0.000 2.720 1208 G HA2 0.651 4.609 3.960 -0.005 0.000 0.295 1208 G HA3 0.651 4.609 3.960 -0.005 0.000 0.295 1208 G C -1.783 173.147 174.900 0.050 0.000 1.437 1208 G CA -0.429 44.674 45.100 0.005 0.000 0.886 1208 G HN 0.520 nan 8.290 nan 0.000 0.509 1209 F N -0.191 119.698 119.950 -0.102 0.000 2.641 1209 F HA 0.664 5.188 4.527 -0.005 0.000 0.308 1209 F C -1.147 174.666 175.800 0.021 0.000 1.105 1209 F CA -1.458 56.517 58.000 -0.042 0.000 0.964 1209 F CB 1.961 40.896 39.000 -0.108 0.000 1.294 1209 F HN 0.408 nan 8.300 nan 0.000 0.442 1210 D N 2.624 123.116 120.400 0.154 0.000 2.382 1210 D HA 0.018 4.655 4.640 -0.005 0.000 0.259 1210 D C 0.576 177.134 176.300 0.431 0.000 1.224 1210 D CA 0.373 54.476 54.000 0.172 0.000 0.894 1210 D CB 0.377 41.332 40.800 0.257 0.000 1.127 1210 D HN 0.574 nan 8.370 nan 0.000 0.487 1211 Y N 2.855 123.287 120.300 0.220 0.000 2.421 1211 Y HA 0.082 4.629 4.550 -0.005 0.000 0.292 1211 Y C 1.857 177.800 175.900 0.073 0.000 1.136 1211 Y CA 0.748 58.805 58.100 -0.071 0.000 1.255 1211 Y CB -0.627 37.481 38.460 -0.586 0.000 0.991 1211 Y HN 0.657 nan 8.280 nan 0.000 0.552 1212 G N -0.123 108.896 108.800 0.366 0.000 2.663 1212 G HA2 -0.181 3.776 3.960 -0.005 0.000 0.686 1212 G HA3 -0.181 3.776 3.960 -0.005 0.000 0.686 1212 G C 0.420 175.499 174.900 0.298 0.000 1.288 1212 G CA -0.245 45.011 45.100 0.261 0.000 0.836 1212 G HN 0.052 nan 8.290 nan 0.000 0.584 1213 E N 0.020 120.359 120.200 0.230 0.000 2.106 1213 E HA -0.116 4.231 4.350 -0.005 0.000 0.192 1213 E C 2.451 179.156 176.600 0.174 0.000 0.984 1213 E CA 1.334 57.873 56.400 0.232 0.000 0.806 1213 E CB -0.151 29.647 29.700 0.164 0.000 0.750 1213 E HN 0.609 nan 8.360 nan 0.000 0.458 1214 R N 0.042 120.606 120.500 0.108 0.000 2.081 1214 R HA -0.151 4.186 4.340 -0.005 0.000 0.235 1214 R C 2.328 178.637 176.300 0.014 0.000 1.131 1214 R CA 1.184 57.311 56.100 0.045 0.000 0.960 1214 R CB -0.438 29.870 30.300 0.013 0.000 0.856 1214 R HN 0.140 nan 8.270 nan 0.000 0.436 1215 F N 0.085 119.971 119.950 -0.106 0.000 2.043 1215 F HA -0.246 4.279 4.527 -0.005 0.000 0.297 1215 F C 1.551 177.147 175.800 -0.339 0.000 1.121 1215 F CA 2.041 59.890 58.000 -0.252 0.000 1.199 1215 F CB -0.577 38.230 39.000 -0.322 0.000 0.968 1215 F HN 0.065 nan 8.300 nan 0.000 0.478 1216 W N 0.539 121.806 121.300 -0.056 0.000 2.402 1216 W HA -0.118 4.539 4.660 -0.005 0.000 0.286 1216 W C 2.243 178.641 176.519 -0.202 0.000 1.221 1216 W CA 1.195 58.410 57.345 -0.216 0.000 1.257 1216 W CB -0.762 28.566 29.460 -0.219 0.000 1.120 1216 W HN 0.105 nan 8.180 nan 0.000 0.551 1217 D N 0.654 121.100 120.400 0.076 0.000 2.309 1217 D HA -0.180 4.457 4.640 -0.005 0.000 0.212 1217 D C 1.646 177.894 176.300 -0.086 0.000 0.968 1217 D CA 1.605 55.616 54.000 0.019 0.000 0.882 1217 D CB -0.028 40.789 40.800 0.028 0.000 0.918 1217 D HN 0.297 nan 8.370 nan 0.000 0.503 1218 I N -3.644 116.803 120.570 -0.204 0.000 4.124 1218 I HA 0.261 4.428 4.170 -0.005 0.000 0.311 1218 I C 1.398 177.290 176.117 -0.375 0.000 1.259 1218 I CA 0.296 61.447 61.300 -0.250 0.000 1.315 1218 I CB 0.232 38.086 38.000 -0.243 0.000 1.223 1218 I HN -0.283 nan 8.210 nan 0.000 0.441 1219 K N 1.590 121.616 120.400 -0.623 0.000 2.356 1219 K HA 0.347 4.664 4.320 -0.005 0.000 0.195 1219 K C 1.887 178.023 176.600 -0.774 0.000 1.037 1219 K CA 0.886 56.646 56.287 -0.879 0.000 1.014 1219 K CB -0.139 31.463 32.500 -1.497 0.000 0.815 1219 K HN 0.500 nan 8.250 nan 0.000 0.507 1220 G N 1.524 110.115 108.800 -0.348 0.000 2.708 1220 G HA2 -0.184 3.773 3.960 -0.005 0.000 0.210 1220 G HA3 -0.184 3.773 3.960 -0.005 0.000 0.210 1220 G C 1.155 175.975 174.900 -0.133 0.000 1.141 1220 G CA 0.276 45.324 45.100 -0.087 0.000 0.788 1220 G HN 0.270 nan 8.290 nan 0.000 0.531 1221 K N -0.564 119.720 120.400 -0.193 0.000 2.372 1221 K HA 0.410 4.727 4.320 -0.005 0.000 0.200 1221 K C 1.254 177.780 176.600 -0.124 0.000 1.022 1221 K CA -0.153 56.060 56.287 -0.124 0.000 1.125 1221 K CB 0.459 32.897 32.500 -0.104 0.000 0.855 1221 K HN 0.257 nan 8.250 nan 0.000 0.524 1222 L N -0.473 120.623 121.223 -0.212 0.000 2.694 1222 L HA 0.296 4.633 4.340 -0.005 0.000 0.228 1222 L C -0.110 176.804 176.870 0.074 0.000 1.048 1222 L CA -0.136 54.652 54.840 -0.087 0.000 0.887 1222 L CB 0.557 42.571 42.059 -0.076 0.000 1.265 1222 L HN 0.031 nan 8.230 nan 0.000 0.492 1223 F N -3.257 116.714 119.950 0.036 0.000 2.713 1223 F HA 0.613 5.138 4.527 -0.005 0.000 0.311 1223 F C -0.437 175.464 175.800 0.168 0.000 1.141 1223 F CA -1.240 56.806 58.000 0.077 0.000 0.939 1223 F CB 1.062 40.099 39.000 0.063 0.000 1.325 1223 F HN -0.330 nan 8.300 nan 0.000 0.453 1224 S N 0.180 116.123 115.700 0.405 0.000 2.646 1224 S HA 0.412 4.879 4.470 -0.005 0.000 0.276 1224 S C -0.517 174.328 174.600 0.407 0.000 1.222 1224 S CA -0.547 57.825 58.200 0.287 0.000 1.014 1224 S CB 1.113 64.397 63.200 0.139 0.000 0.991 1224 S HN 1.049 nan 8.310 nan 0.000 0.533 1225 C N 4.914 124.315 119.300 0.168 0.000 2.520 1225 C HA 0.396 4.853 4.460 -0.005 0.000 0.369 1225 C C 1.469 176.509 174.990 0.083 0.000 1.244 1225 C CA -0.425 58.653 59.018 0.099 0.000 1.677 1225 C CB -1.711 25.795 27.740 -0.390 0.000 2.324 1225 C HN 0.979 nan 8.230 nan 0.000 0.557 1226 R N 3.763 124.349 120.500 0.143 0.000 2.346 1226 R HA 0.010 4.348 4.340 -0.005 0.000 0.225 1226 R C 1.971 178.285 176.300 0.023 0.000 0.987 1226 R CA 0.364 56.502 56.100 0.063 0.000 1.106 1226 R CB -0.436 29.896 30.300 0.054 0.000 1.090 1226 R HN 0.968 nan 8.270 nan 0.000 0.502 1227 C N -0.136 119.159 119.300 -0.008 0.000 2.422 1227 C HA 0.015 4.472 4.460 -0.005 0.000 0.279 1227 C C 1.743 176.656 174.990 -0.129 0.000 1.305 1227 C CA 0.921 59.874 59.018 -0.109 0.000 1.757 1227 C CB -1.041 26.549 27.740 -0.249 0.000 1.962 1227 C HN 0.740 nan 8.230 nan 0.000 0.499 1228 G N 0.920 109.663 108.800 -0.094 0.000 2.198 1228 G HA2 -0.222 3.735 3.960 -0.005 0.000 0.260 1228 G HA3 -0.222 3.735 3.960 -0.005 0.000 0.260 1228 G C 0.196 175.058 174.900 -0.063 0.000 1.025 1228 G CA 0.795 45.861 45.100 -0.056 0.000 0.769 1228 G HN 1.205 nan 8.290 nan 0.000 0.507 1229 S N -0.227 115.389 115.700 -0.141 0.000 2.537 1229 S HA 0.589 5.056 4.470 -0.005 0.000 0.275 1229 S C -0.114 174.458 174.600 -0.046 0.000 1.272 1229 S CA -0.790 57.357 58.200 -0.089 0.000 1.050 1229 S CB 1.280 64.365 63.200 -0.190 0.000 0.961 1229 S HN 0.030 nan 8.310 nan 0.000 0.496 1230 P HA -0.007 nan 4.420 nan 0.000 0.219 1230 P C 0.226 177.513 177.300 -0.021 0.000 1.146 1230 P CA 1.178 64.272 63.100 -0.010 0.000 0.808 1230 P CB 0.147 31.851 31.700 0.006 0.000 0.779 1231 K N -1.923 118.466 120.400 -0.018 0.000 2.399 1231 K HA 0.123 4.440 4.320 -0.005 0.000 0.204 1231 K C 0.322 176.889 176.600 -0.055 0.000 1.023 1231 K CA -0.389 55.882 56.287 -0.027 0.000 1.127 1231 K CB -0.267 32.232 32.500 -0.002 0.000 0.856 1231 K HN 0.118 nan 8.250 nan 0.000 0.514 1232 C N 1.598 120.850 119.300 -0.081 0.000 2.522 1232 C HA -0.076 4.381 4.460 -0.005 0.000 0.394 1232 C C 1.167 176.070 174.990 -0.146 0.000 1.359 1232 C CA 0.594 59.541 59.018 -0.118 0.000 1.667 1232 C CB -0.246 27.414 27.740 -0.134 0.000 2.595 1232 C HN 0.562 nan 8.230 nan 0.000 0.604 1233 R N 1.537 121.918 120.500 -0.197 0.000 2.600 1233 R HA 0.175 4.512 4.340 -0.005 0.000 0.392 1233 R C -0.175 175.636 176.300 -0.814 0.000 1.032 1233 R CA 0.019 55.881 56.100 -0.397 0.000 1.139 1233 R CB 0.126 30.205 30.300 -0.368 0.000 1.400 1233 R HN 0.881 nan 8.270 nan 0.000 0.566 1234 H N -1.086 117.732 119.070 -0.419 0.000 2.985 1234 H HA 0.143 4.696 4.556 -0.005 0.000 0.246 1234 H C -0.045 175.024 175.328 -0.432 0.000 1.181 1234 H CA -0.310 55.387 56.048 -0.585 0.000 0.972 1234 H CB 0.848 29.804 29.762 -1.343 0.000 2.016 1234 H HN 0.066 nan 8.280 nan 0.000 0.672 1235 S N 0.000 115.580 115.700 -0.200 0.000 2.498 1235 S HA 0.000 4.467 4.470 -0.005 0.000 0.327 1235 S CA 0.000 58.136 58.200 -0.106 0.000 1.107 1235 S CB 0.000 63.150 63.200 -0.083 0.000 0.593 1235 S HN 0.000 nan 8.310 nan 0.000 0.517