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 3kfo_1_A DATA FIRST_RESID 946 DATA SEQUENCE KIQYNLDTID AEKNISNKLK KGEVQICKRF KNGSIREVFN ILVEELKSTT DATA SEQUENCE VVNLSDLVEL YSXLDDEESL FIPLRLLSVD GNLLNFEVKK FLNALVWRRI DATA SEQUENCE VLLNASNEGD KLLQHIVKRV FDEELPKNND FPLPSVDLLC DKSLLTPEYI DATA SEQUENCE SETYGRFPID QNAIREEIYE EISQVETLNS DNSLEIKLHS TIGSVAKEKN DATA SEQUENCE YTINYETNTV EYE 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 946 K HA 0.000 nan 4.320 nan 0.000 0.191 946 K C 0.000 176.543 176.600 -0.096 0.000 0.988 946 K CA 0.000 56.251 56.287 -0.060 0.000 0.838 946 K CB 0.000 32.473 32.500 -0.045 0.000 1.064 947 I N 3.698 124.175 120.570 -0.154 0.000 2.826 947 I HA -0.112 4.060 4.170 0.004 0.000 0.295 947 I C 1.016 176.942 176.117 -0.318 0.000 1.213 947 I CA 1.078 62.196 61.300 -0.304 0.000 1.436 947 I CB 0.829 38.561 38.000 -0.447 0.000 1.348 947 I HN 0.789 nan 8.210 nan 0.000 0.570 948 Q N 6.796 126.432 119.800 -0.273 0.000 2.206 948 Q HA 0.153 4.495 4.340 0.004 0.000 0.265 948 Q C -1.388 174.615 176.000 0.005 0.000 0.866 948 Q CA -0.293 55.450 55.803 -0.100 0.000 1.073 948 Q CB 0.319 29.056 28.738 -0.001 0.000 1.165 948 Q HN 0.651 nan 8.270 nan 0.000 0.465 949 Y N -2.147 118.150 120.300 -0.005 0.000 2.655 949 Y HA 0.700 5.253 4.550 0.004 0.000 0.336 949 Y C -0.820 175.080 175.900 -0.001 0.000 1.154 949 Y CA -1.446 56.652 58.100 -0.002 0.000 1.055 949 Y CB 0.662 39.120 38.460 -0.004 0.000 1.295 949 Y HN 0.082 nan 8.280 nan 0.000 0.465 950 N N -0.730 118.101 118.700 0.218 0.000 3.364 950 N HA 0.265 5.008 4.740 0.004 0.000 0.294 950 N C -0.528 175.066 175.510 0.140 0.000 1.562 950 N CA -0.880 52.250 53.050 0.134 0.000 0.862 950 N CB 0.467 38.974 38.487 0.033 0.000 1.691 950 N HN 0.759 nan 8.380 nan 0.000 0.572 951 L N -0.375 120.900 121.223 0.087 0.000 2.079 951 L HA -0.125 4.217 4.340 0.004 0.000 0.210 951 L C 1.033 177.936 176.870 0.055 0.000 1.081 951 L CA 1.726 56.606 54.840 0.067 0.000 0.752 951 L CB -0.592 41.494 42.059 0.045 0.000 0.896 951 L HN 0.570 nan 8.230 nan 0.000 0.433 952 D N -0.212 120.216 120.400 0.047 0.000 2.092 952 D HA -0.191 4.452 4.640 0.004 0.000 0.193 952 D C 2.262 178.590 176.300 0.047 0.000 0.994 952 D CA 2.191 56.213 54.000 0.037 0.000 0.828 952 D CB -0.217 40.597 40.800 0.024 0.000 0.963 952 D HN 0.383 nan 8.370 nan 0.000 0.450 953 T N -1.327 113.267 114.554 0.066 0.000 2.904 953 T HA -0.047 4.305 4.350 0.004 0.000 0.267 953 T C 2.286 177.031 174.700 0.075 0.000 1.059 953 T CA 0.576 62.724 62.100 0.080 0.000 1.137 953 T CB -0.531 68.400 68.868 0.105 0.000 0.879 953 T HN 0.133 nan 8.240 nan 0.000 0.467 954 I N 2.126 122.736 120.570 0.066 0.000 2.226 954 I HA -0.123 4.050 4.170 0.004 0.000 0.245 954 I C 2.542 178.678 176.117 0.032 0.000 1.100 954 I CA 1.970 63.288 61.300 0.029 0.000 1.374 954 I CB -0.503 37.508 38.000 0.019 0.000 1.057 954 I HN 0.355 nan 8.210 nan 0.000 0.413 955 D N 1.027 121.452 120.400 0.042 0.000 2.097 955 D HA -0.197 4.446 4.640 0.004 0.000 0.195 955 D C 2.181 178.521 176.300 0.066 0.000 0.989 955 D CA 1.549 55.575 54.000 0.043 0.000 0.827 955 D CB 0.045 40.869 40.800 0.039 0.000 0.966 955 D HN 0.287 nan 8.370 nan 0.000 0.456 956 A N 0.227 123.101 122.820 0.089 0.000 1.933 956 A HA -0.203 4.120 4.320 0.004 0.000 0.218 956 A C 2.174 179.876 177.584 0.197 0.000 1.175 956 A CA 1.798 53.934 52.037 0.165 0.000 0.628 956 A CB -0.816 18.272 19.000 0.146 0.000 0.814 956 A HN 0.495 nan 8.150 nan 0.000 0.444 957 E N 0.019 120.283 120.200 0.107 0.000 2.072 957 E HA -0.191 4.161 4.350 0.004 0.000 0.191 957 E C 2.318 178.918 176.600 0.000 0.000 0.985 957 E CA 1.644 58.063 56.400 0.032 0.000 0.801 957 E CB -0.264 29.436 29.700 -0.000 0.000 0.750 957 E HN 0.513 nan 8.360 nan 0.000 0.452 958 K N 1.231 121.640 120.400 0.014 0.000 2.063 958 K HA -0.180 4.142 4.320 0.004 0.000 0.208 958 K C 1.764 178.374 176.600 0.016 0.000 1.048 958 K CA 1.769 58.059 56.287 0.005 0.000 0.928 958 K CB -1.168 31.338 32.500 0.010 0.000 0.713 958 K HN 0.176 nan 8.250 nan 0.000 0.442 959 N N 0.213 118.942 118.700 0.049 0.000 2.084 959 N HA -0.086 4.656 4.740 0.004 0.000 0.190 959 N C 1.750 177.288 175.510 0.046 0.000 1.030 959 N CA 1.559 54.649 53.050 0.066 0.000 0.849 959 N CB -0.329 38.226 38.487 0.113 0.000 1.012 959 N HN 0.380 nan 8.380 nan 0.000 0.423 960 I N 0.691 121.271 120.570 0.016 0.000 2.439 960 I HA -0.112 4.060 4.170 0.004 0.000 0.251 960 I C 2.337 178.391 176.117 -0.104 0.000 1.139 960 I CA 0.845 62.077 61.300 -0.114 0.000 1.438 960 I CB -0.601 37.103 38.000 -0.493 0.000 1.085 960 I HN 0.019 nan 8.210 nan 0.000 0.427 961 S N 0.598 116.249 115.700 -0.083 0.000 2.368 961 S HA -0.190 4.283 4.470 0.004 0.000 0.225 961 S C 1.950 176.529 174.600 -0.035 0.000 1.030 961 S CA 1.729 59.889 58.200 -0.067 0.000 0.999 961 S CB -0.421 62.744 63.200 -0.058 0.000 0.844 961 S HN 0.539 nan 8.310 nan 0.000 0.459 962 N N 1.368 120.057 118.700 -0.017 0.000 2.120 962 N HA -0.023 4.720 4.740 0.004 0.000 0.188 962 N C 1.719 177.231 175.510 0.003 0.000 1.024 962 N CA 1.106 54.154 53.050 -0.003 0.000 0.852 962 N CB -0.343 38.148 38.487 0.006 0.000 1.003 962 N HN 0.529 nan 8.380 nan 0.000 0.424 963 K N 0.592 120.996 120.400 0.007 0.000 2.097 963 K HA 0.026 4.348 4.320 0.004 0.000 0.205 963 K C 2.126 178.735 176.600 0.016 0.000 1.050 963 K CA 0.582 56.880 56.287 0.018 0.000 0.938 963 K CB -0.142 32.377 32.500 0.033 0.000 0.718 963 K HN 0.104 nan 8.250 nan 0.000 0.442 964 L N 1.200 122.423 121.223 0.000 0.000 2.046 964 L HA -0.206 4.136 4.340 0.004 0.000 0.208 964 L C 2.192 179.071 176.870 0.014 0.000 1.077 964 L CA 1.430 56.277 54.840 0.012 0.000 0.747 964 L CB -0.264 41.786 42.059 -0.014 0.000 0.896 964 L HN 0.111 nan 8.230 nan 0.000 0.432 965 K N 0.205 120.606 120.400 0.002 0.000 2.280 965 K HA -0.169 4.154 4.320 0.004 0.000 0.202 965 K C 2.135 178.741 176.600 0.010 0.000 1.047 965 K CA 1.513 57.802 56.287 0.003 0.000 0.942 965 K CB -0.167 32.330 32.500 -0.004 0.000 0.739 965 K HN 0.292 nan 8.250 nan 0.000 0.457 966 K N 0.366 120.774 120.400 0.013 0.000 2.374 966 K HA 0.121 4.443 4.320 0.004 0.000 0.196 966 K C 1.019 177.632 176.600 0.021 0.000 1.023 966 K CA 0.649 56.945 56.287 0.016 0.000 1.103 966 K CB -0.244 32.266 32.500 0.015 0.000 0.848 966 K HN 0.323 nan 8.250 nan 0.000 0.528 967 G N 1.095 109.911 108.800 0.026 0.000 2.225 967 G HA2 -0.302 3.660 3.960 0.004 0.000 0.267 967 G HA3 -0.302 3.660 3.960 0.004 0.000 0.267 967 G C 0.681 175.601 174.900 0.033 0.000 1.024 967 G CA 0.607 45.727 45.100 0.032 0.000 0.784 967 G HN 0.669 nan 8.290 nan 0.000 0.507 968 E N -1.220 119.000 120.200 0.034 0.000 2.385 968 E HA 0.237 4.589 4.350 0.004 0.000 0.194 968 E C 1.295 177.924 176.600 0.047 0.000 1.013 968 E CA 0.905 57.327 56.400 0.037 0.000 0.866 968 E CB 0.434 30.155 29.700 0.035 0.000 0.832 968 E HN 0.885 nan 8.360 nan 0.000 0.500 969 V N -0.863 119.084 119.914 0.055 0.000 3.074 969 V HA 0.553 4.675 4.120 0.004 0.000 0.314 969 V C -1.015 175.124 176.094 0.076 0.000 1.117 969 V CA -1.098 61.244 62.300 0.069 0.000 1.014 969 V CB 1.839 33.711 31.823 0.080 0.000 1.057 969 V HN 0.093 nan 8.190 nan 0.000 0.438 970 Q N 1.988 121.832 119.800 0.074 0.000 2.482 970 Q HA 0.615 4.957 4.340 0.004 0.000 0.286 970 Q C -1.108 174.895 176.000 0.006 0.000 1.007 970 Q CA -0.898 54.935 55.803 0.050 0.000 0.801 970 Q CB 2.609 31.360 28.738 0.021 0.000 1.455 970 Q HN 0.946 nan 8.270 nan 0.000 0.398 971 I N 1.536 122.023 120.570 -0.137 0.000 2.710 971 I HA 0.014 4.187 4.170 0.004 0.000 0.286 971 I C 0.045 176.106 176.117 -0.093 0.000 1.181 971 I CA -0.307 60.813 61.300 -0.299 0.000 1.430 971 I CB 0.574 38.128 38.000 -0.744 0.000 1.367 971 I HN 0.902 nan 8.210 nan 0.000 0.577 972 C N 7.950 127.273 119.300 0.038 0.000 2.653 972 C HA 0.228 4.691 4.460 0.004 0.000 0.421 972 C C 1.846 176.789 174.990 -0.078 0.000 1.334 972 C CA 0.146 59.183 59.018 0.031 0.000 1.885 972 C CB 0.343 28.162 27.740 0.132 0.000 2.645 972 C HN 1.033 nan 8.230 nan 0.000 0.601 973 K N 4.104 124.440 120.400 -0.106 0.000 2.189 973 K HA -0.251 4.072 4.320 0.004 0.000 0.207 973 K C 2.197 178.670 176.600 -0.212 0.000 1.046 973 K CA 2.403 58.613 56.287 -0.128 0.000 0.928 973 K CB -0.740 31.701 32.500 -0.099 0.000 0.720 973 K HN 0.913 nan 8.250 nan 0.000 0.458 974 R N -1.299 118.972 120.500 -0.383 0.000 2.133 974 R HA -0.112 4.230 4.340 0.004 0.000 0.247 974 R C 0.929 176.851 176.300 -0.629 0.000 1.151 974 R CA 2.185 57.901 56.100 -0.640 0.000 0.971 974 R CB -0.295 29.300 30.300 -1.175 0.000 0.866 974 R HN 0.564 nan 8.270 nan 0.000 0.447 975 F N -0.678 119.227 119.950 -0.075 0.000 2.647 975 F HA 0.304 4.832 4.527 0.002 0.000 0.300 975 F C 1.806 177.537 175.800 -0.115 0.000 1.106 975 F CA 0.295 58.245 58.000 -0.084 0.000 1.313 975 F CB 0.150 39.093 39.000 -0.095 0.000 1.007 975 F HN -0.003 nan 8.300 nan 0.000 0.536 976 K N 0.356 120.750 120.400 -0.010 0.000 2.217 976 K HA 0.052 4.375 4.320 0.004 0.000 0.202 976 K C 0.472 177.071 176.600 -0.002 0.000 1.051 976 K CA 1.233 57.498 56.287 -0.036 0.000 0.952 976 K CB -1.022 31.446 32.500 -0.054 0.000 0.736 976 K HN 0.539 nan 8.250 nan 0.000 0.453 977 N N -2.909 115.798 118.700 0.011 0.000 2.577 977 N HA 0.612 5.354 4.740 0.004 0.000 0.285 977 N C 0.334 175.866 175.510 0.036 0.000 1.309 977 N CA -0.351 52.712 53.050 0.021 0.000 0.798 977 N CB 2.030 40.521 38.487 0.006 0.000 1.463 977 N HN 0.438 nan 8.380 nan 0.000 0.518 978 G N -0.400 108.418 108.800 0.030 0.000 2.615 978 G HA2 -0.266 3.697 3.960 0.004 0.000 0.218 978 G HA3 -0.266 3.697 3.960 0.004 0.000 0.218 978 G C 0.311 175.228 174.900 0.029 0.000 1.339 978 G CA 0.012 45.128 45.100 0.026 0.000 0.884 978 G HN 0.456 nan 8.290 nan 0.000 0.559 979 S N -0.736 114.972 115.700 0.013 0.000 2.402 979 S HA -0.054 4.418 4.470 0.004 0.000 0.229 979 S C 2.403 176.994 174.600 -0.014 0.000 1.021 979 S CA 1.660 59.856 58.200 -0.007 0.000 0.974 979 S CB -0.158 63.020 63.200 -0.038 0.000 0.800 979 S HN 0.767 nan 8.310 nan 0.000 0.484 980 I N 1.901 122.478 120.570 0.012 0.000 2.394 980 I HA -0.075 4.097 4.170 0.004 0.000 0.251 980 I C 2.248 178.416 176.117 0.084 0.000 1.136 980 I CA 1.000 62.318 61.300 0.030 0.000 1.425 980 I CB -0.195 37.885 38.000 0.133 0.000 1.079 980 I HN 0.004 nan 8.210 nan 0.000 0.425 981 R N 0.877 121.440 120.500 0.106 0.000 2.096 981 R HA -0.214 4.128 4.340 0.004 0.000 0.235 981 R C 2.155 178.552 176.300 0.162 0.000 1.127 981 R CA 1.836 58.016 56.100 0.133 0.000 0.968 981 R CB -0.620 29.734 30.300 0.089 0.000 0.861 981 R HN 0.406 nan 8.270 nan 0.000 0.440 982 E N -0.457 119.804 120.200 0.103 0.000 2.106 982 E HA -0.068 4.285 4.350 0.004 0.000 0.192 982 E C 1.810 178.480 176.600 0.116 0.000 0.984 982 E CA 1.255 57.719 56.400 0.106 0.000 0.806 982 E CB -0.229 29.517 29.700 0.076 0.000 0.750 982 E HN 0.147 nan 8.360 nan 0.000 0.458 983 V N 0.661 120.601 119.914 0.043 0.000 2.255 983 V HA -0.252 3.871 4.120 0.004 0.000 0.247 983 V C 2.156 178.306 176.094 0.093 0.000 1.051 983 V CA 2.117 64.397 62.300 -0.034 0.000 1.018 983 V CB -0.748 30.967 31.823 -0.180 0.000 0.641 983 V HN 0.363 nan 8.190 nan 0.000 0.445 984 F N 1.750 121.691 119.950 -0.015 0.000 2.091 984 F HA -0.246 4.282 4.527 0.002 0.000 0.299 984 F C 2.354 178.174 175.800 0.034 0.000 1.103 984 F CA 2.255 60.253 58.000 -0.003 0.000 1.228 984 F CB -0.415 38.580 39.000 -0.008 0.000 0.984 984 F HN 0.206 nan 8.300 nan 0.000 0.477 985 N N 0.786 119.597 118.700 0.185 0.000 2.120 985 N HA -0.183 4.559 4.740 0.004 0.000 0.188 985 N C 2.063 177.579 175.510 0.010 0.000 1.024 985 N CA 1.695 54.803 53.050 0.097 0.000 0.852 985 N CB -0.464 38.110 38.487 0.144 0.000 1.003 985 N HN 0.323 nan 8.380 nan 0.000 0.424 986 I N 0.831 121.452 120.570 0.086 0.000 2.252 986 I HA -0.172 4.000 4.170 0.004 0.000 0.245 986 I C 2.071 178.217 176.117 0.048 0.000 1.102 986 I CA 0.805 62.175 61.300 0.116 0.000 1.385 986 I CB -0.665 37.543 38.000 0.347 0.000 1.064 986 I HN 0.111 nan 8.210 nan 0.000 0.414 987 L N 0.008 121.251 121.223 0.034 0.000 2.093 987 L HA -0.150 4.192 4.340 0.004 0.000 0.208 987 L C 2.633 179.391 176.870 -0.186 0.000 1.085 987 L CA 0.710 55.519 54.840 -0.052 0.000 0.755 987 L CB -0.547 41.468 42.059 -0.074 0.000 0.904 987 L HN 0.017 nan 8.230 nan 0.000 0.435 988 V N -0.298 119.429 119.914 -0.312 0.000 2.407 988 V HA -0.231 3.892 4.120 0.004 0.000 0.248 988 V C 2.509 178.511 176.094 -0.155 0.000 1.055 988 V CA 1.539 63.661 62.300 -0.296 0.000 1.049 988 V CB -0.445 31.155 31.823 -0.370 0.000 0.662 988 V HN 0.439 nan 8.190 nan 0.000 0.455 989 E N -0.021 120.114 120.200 -0.108 0.000 2.106 989 E HA -0.187 4.166 4.350 0.004 0.000 0.192 989 E C 2.174 178.724 176.600 -0.084 0.000 0.984 989 E CA 0.944 57.298 56.400 -0.076 0.000 0.806 989 E CB -0.210 29.459 29.700 -0.051 0.000 0.750 989 E HN 0.699 nan 8.360 nan 0.000 0.458 990 E N 0.917 121.062 120.200 -0.091 0.000 2.085 990 E HA -0.139 4.213 4.350 0.004 0.000 0.194 990 E C 2.332 178.874 176.600 -0.097 0.000 0.994 990 E CA 0.507 56.849 56.400 -0.096 0.000 0.801 990 E CB -0.153 29.491 29.700 -0.094 0.000 0.743 990 E HN 0.184 nan 8.360 nan 0.000 0.453 991 L N 0.818 121.975 121.223 -0.109 0.000 2.013 991 L HA -0.264 4.079 4.340 0.004 0.000 0.212 991 L C 2.257 179.073 176.870 -0.090 0.000 1.073 991 L CA 1.626 56.401 54.840 -0.109 0.000 0.753 991 L CB -0.225 41.752 42.059 -0.137 0.000 0.890 991 L HN 0.083 nan 8.230 nan 0.000 0.432 992 K N -0.498 119.851 120.400 -0.084 0.000 2.296 992 K HA -0.035 4.287 4.320 0.004 0.000 0.200 992 K C 1.089 177.652 176.600 -0.062 0.000 1.048 992 K CA 0.452 56.699 56.287 -0.066 0.000 0.966 992 K CB 0.006 32.472 32.500 -0.058 0.000 0.754 992 K HN 0.347 nan 8.250 nan 0.000 0.466 993 S N 0.060 115.719 115.700 -0.069 0.000 2.600 993 S HA -0.009 4.464 4.470 0.004 0.000 0.265 993 S C 1.427 175.984 174.600 -0.071 0.000 1.325 993 S CA -0.064 58.096 58.200 -0.067 0.000 1.002 993 S CB 1.251 64.407 63.200 -0.074 0.000 0.921 993 S HN 0.297 nan 8.310 nan 0.000 0.554 994 T N -1.641 112.873 114.554 -0.066 0.000 3.035 994 T HA 0.047 4.399 4.350 0.004 0.000 0.268 994 T C 0.732 175.377 174.700 -0.091 0.000 1.109 994 T CA 0.734 62.792 62.100 -0.069 0.000 1.119 994 T CB -0.936 67.897 68.868 -0.057 0.000 0.900 994 T HN 0.619 nan 8.240 nan 0.000 0.503 995 T N 4.137 118.633 114.554 -0.097 0.000 2.851 995 T HA 0.449 4.802 4.350 0.004 0.000 0.298 995 T C 0.505 175.108 174.700 -0.162 0.000 0.977 995 T CA -0.528 61.498 62.100 -0.123 0.000 1.126 995 T CB 1.048 69.853 68.868 -0.104 0.000 0.916 995 T HN 0.438 nan 8.240 nan 0.000 0.529 996 V N 2.416 122.178 119.914 -0.253 0.000 2.740 996 V HA 0.313 4.435 4.120 0.004 0.000 0.303 996 V C 0.352 176.307 176.094 -0.232 0.000 1.054 996 V CA -0.804 61.300 62.300 -0.325 0.000 1.106 996 V CB 0.125 31.552 31.823 -0.661 0.000 0.957 996 V HN 0.572 nan 8.190 nan 0.000 0.486 997 V N 4.192 124.020 119.914 -0.144 0.000 2.498 997 V HA 0.271 4.393 4.120 0.004 0.000 0.279 997 V C 0.564 176.663 176.094 0.009 0.000 1.048 997 V CA -0.594 61.669 62.300 -0.062 0.000 0.967 997 V CB 0.591 32.385 31.823 -0.047 0.000 0.988 997 V HN 0.969 nan 8.190 nan 0.000 0.473 998 N N 2.402 121.132 118.700 0.051 0.000 2.479 998 N HA 0.059 4.801 4.740 0.004 0.000 0.257 998 N C 0.890 176.452 175.510 0.085 0.000 1.232 998 N CA -0.378 52.740 53.050 0.114 0.000 0.920 998 N CB 0.793 39.328 38.487 0.080 0.000 1.105 998 N HN 0.673 nan 8.380 nan 0.000 0.444 999 L N 2.598 123.877 121.223 0.094 0.000 2.081 999 L HA -0.228 4.114 4.340 0.004 0.000 0.212 999 L C 2.094 178.998 176.870 0.056 0.000 1.080 999 L CA 1.870 56.753 54.840 0.071 0.000 0.754 999 L CB -0.973 41.118 42.059 0.053 0.000 0.893 999 L HN 0.716 nan 8.230 nan 0.000 0.433 1000 S N -1.613 114.112 115.700 0.042 0.000 2.382 1000 S HA -0.176 4.296 4.470 0.004 0.000 0.228 1000 S C 1.720 176.346 174.600 0.042 0.000 1.027 1000 S CA 1.154 59.376 58.200 0.035 0.000 0.991 1000 S CB -0.766 62.438 63.200 0.007 0.000 0.823 1000 S HN 0.520 nan 8.310 nan 0.000 0.469 1001 D N 1.265 121.691 120.400 0.043 0.000 2.149 1001 D HA 0.066 4.708 4.640 0.004 0.000 0.201 1001 D C 1.863 178.196 176.300 0.055 0.000 0.972 1001 D CA 0.534 54.569 54.000 0.058 0.000 0.835 1001 D CB -0.468 40.368 40.800 0.059 0.000 0.966 1001 D HN 0.306 nan 8.370 nan 0.000 0.476 1002 L N 0.578 121.840 121.223 0.064 0.000 2.056 1002 L HA -0.117 4.226 4.340 0.004 0.000 0.207 1002 L C 2.210 179.192 176.870 0.188 0.000 1.078 1002 L CA 1.233 56.133 54.840 0.100 0.000 0.749 1002 L CB -0.442 41.693 42.059 0.127 0.000 0.901 1002 L HN -0.133 nan 8.230 nan 0.000 0.433 1003 V N -0.392 119.606 119.914 0.140 0.000 2.343 1003 V HA -0.315 3.807 4.120 0.004 0.000 0.247 1003 V C 2.566 178.732 176.094 0.120 0.000 1.051 1003 V CA 2.004 64.377 62.300 0.122 0.000 1.036 1003 V CB -0.590 31.263 31.823 0.051 0.000 0.654 1003 V HN 0.565 nan 8.190 nan 0.000 0.451 1004 E N -0.314 119.942 120.200 0.093 0.000 2.110 1004 E HA -0.246 4.107 4.350 0.004 0.000 0.193 1004 E C 2.103 178.735 176.600 0.054 0.000 0.988 1004 E CA 1.254 57.699 56.400 0.076 0.000 0.804 1004 E CB -0.128 29.620 29.700 0.080 0.000 0.745 1004 E HN 0.423 nan 8.360 nan 0.000 0.458 1005 L N 0.021 121.268 121.223 0.040 0.000 2.017 1005 L HA -0.163 4.180 4.340 0.004 0.000 0.208 1005 L C 1.849 178.749 176.870 0.050 0.000 1.073 1005 L CA 1.820 56.653 54.840 -0.011 0.000 0.745 1005 L CB -0.901 41.072 42.059 -0.144 0.000 0.894 1005 L HN 0.261 nan 8.230 nan 0.000 0.432 1006 Y N 0.241 120.552 120.300 0.019 0.000 2.193 1006 Y HA -0.228 4.325 4.550 0.005 0.000 0.285 1006 Y C 2.115 178.033 175.900 0.029 0.000 1.166 1006 Y CA 1.026 59.143 58.100 0.028 0.000 1.181 1006 Y CB -0.520 37.937 38.460 -0.006 0.000 0.976 1006 Y HN 0.426 nan 8.280 nan 0.000 0.520 1010 D N -1.013 119.453 120.400 0.110 0.000 2.501 1010 D HA 0.089 4.732 4.640 0.004 0.000 0.224 1010 D C -0.694 175.655 176.300 0.082 0.000 1.202 1010 D CA -0.042 54.011 54.000 0.088 0.000 0.829 1010 D CB 0.292 41.125 40.800 0.055 0.000 1.023 1010 D HN 0.570 nan 8.370 nan 0.000 0.499 1011 D N -0.381 120.077 120.400 0.097 0.000 2.419 1011 D HA 0.069 4.712 4.640 0.004 0.000 0.234 1011 D C 0.787 177.150 176.300 0.104 0.000 1.014 1011 D CA -0.544 53.511 54.000 0.092 0.000 0.919 1011 D CB 2.358 43.210 40.800 0.086 0.000 1.366 1011 D HN 0.035 nan 8.370 nan 0.000 0.490 1012 E N 0.960 121.220 120.200 0.099 0.000 2.085 1012 E HA -0.294 4.058 4.350 0.004 0.000 0.194 1012 E C 1.421 178.091 176.600 0.116 0.000 0.994 1012 E CA 1.289 57.753 56.400 0.108 0.000 0.801 1012 E CB 0.067 29.839 29.700 0.119 0.000 0.743 1012 E HN 0.639 nan 8.360 nan 0.000 0.453 1013 E N -0.035 120.228 120.200 0.105 0.000 2.077 1013 E HA -0.153 4.199 4.350 0.004 0.000 0.193 1013 E C 2.124 178.821 176.600 0.161 0.000 0.989 1013 E CA 1.418 57.893 56.400 0.126 0.000 0.800 1013 E CB 0.006 29.766 29.700 0.099 0.000 0.746 1013 E HN 0.193 nan 8.360 nan 0.000 0.452 1014 S N 0.541 116.346 115.700 0.175 0.000 2.399 1014 S HA -0.083 4.389 4.470 0.004 0.000 0.231 1014 S C 1.879 176.579 174.600 0.167 0.000 1.022 1014 S CA 0.725 59.083 58.200 0.262 0.000 0.983 1014 S CB -0.077 63.297 63.200 0.291 0.000 0.803 1014 S HN 0.284 nan 8.310 nan 0.000 0.480 1015 L N -0.365 120.922 121.223 0.106 0.000 2.341 1015 L HA 0.091 4.434 4.340 0.004 0.000 0.214 1015 L C 2.057 178.883 176.870 -0.074 0.000 1.115 1015 L CA 0.639 55.490 54.840 0.018 0.000 0.820 1015 L CB -0.342 41.733 42.059 0.027 0.000 0.944 1015 L HN 0.288 nan 8.230 nan 0.000 0.452 1016 F N 0.971 120.842 119.950 -0.132 0.000 2.234 1016 F HA -0.079 4.450 4.527 0.003 0.000 0.296 1016 F C 2.174 177.848 175.800 -0.209 0.000 1.089 1016 F CA 1.076 58.975 58.000 -0.169 0.000 1.343 1016 F CB -0.078 38.858 39.000 -0.107 0.000 1.040 1016 F HN -0.133 nan 8.300 nan 0.000 0.498 1017 I N 1.889 122.246 120.570 -0.355 0.000 2.151 1017 I HA -0.259 3.913 4.170 0.004 0.000 0.243 1017 I C -0.498 175.223 176.117 -0.660 0.000 1.080 1017 I CA 1.543 62.499 61.300 -0.573 0.000 1.339 1017 I CB -1.749 35.833 38.000 -0.696 0.000 1.039 1017 I HN 0.146 nan 8.210 nan 0.000 0.409 1018 P HA -0.149 nan 4.420 nan 0.000 0.220 1018 P C 1.917 179.002 177.300 -0.358 0.000 1.148 1018 P CA 1.469 64.338 63.100 -0.386 0.000 0.803 1018 P CB -0.059 31.504 31.700 -0.229 0.000 0.782 1019 L N -0.519 120.420 121.223 -0.473 0.000 2.046 1019 L HA -0.114 4.228 4.340 0.004 0.000 0.208 1019 L C 3.122 179.807 176.870 -0.309 0.000 1.077 1019 L CA 1.449 56.063 54.840 -0.377 0.000 0.747 1019 L CB -0.789 41.023 42.059 -0.411 0.000 0.896 1019 L HN -0.053 nan 8.230 nan 0.000 0.432 1020 R N 0.742 120.890 120.500 -0.587 0.000 2.070 1020 R HA -0.152 4.190 4.340 0.004 0.000 0.233 1020 R C 2.395 178.572 176.300 -0.205 0.000 1.137 1020 R CA 1.354 57.218 56.100 -0.392 0.000 0.945 1020 R CB -0.249 29.761 30.300 -0.483 0.000 0.845 1020 R HN 0.247 nan 8.270 nan 0.000 0.430 1021 L N 0.681 121.765 121.223 -0.233 0.000 2.042 1021 L HA -0.231 4.112 4.340 0.004 0.000 0.210 1021 L C 2.463 179.281 176.870 -0.088 0.000 1.076 1021 L CA 1.288 56.046 54.840 -0.136 0.000 0.749 1021 L CB -0.411 41.565 42.059 -0.138 0.000 0.893 1021 L HN 0.304 nan 8.230 nan 0.000 0.432 1022 L N -1.272 119.888 121.223 -0.104 0.000 2.093 1022 L HA -0.179 4.164 4.340 0.004 0.000 0.208 1022 L C 2.816 179.662 176.870 -0.040 0.000 1.085 1022 L CA 1.142 55.940 54.840 -0.070 0.000 0.755 1022 L CB -0.393 41.610 42.059 -0.093 0.000 0.904 1022 L HN 0.243 nan 8.230 nan 0.000 0.435 1023 S N -0.607 115.080 115.700 -0.021 0.000 2.357 1023 S HA -0.102 4.370 4.470 0.004 0.000 0.221 1023 S C 1.838 176.456 174.600 0.031 0.000 1.031 1023 S CA 1.209 59.436 58.200 0.045 0.000 0.982 1023 S CB 0.015 63.310 63.200 0.159 0.000 0.853 1023 S HN 0.169 nan 8.310 nan 0.000 0.458 1024 V N 1.566 121.482 119.914 0.004 0.000 2.446 1024 V HA 0.078 4.200 4.120 0.004 0.000 0.244 1024 V C 1.116 177.211 176.094 0.002 0.000 1.039 1024 V CA 1.484 63.787 62.300 0.004 0.000 1.045 1024 V CB -0.325 31.493 31.823 -0.007 0.000 0.681 1024 V HN 0.478 nan 8.190 nan 0.000 0.459 1025 D N 0.167 120.563 120.400 -0.007 0.000 2.440 1025 D HA 0.151 4.793 4.640 0.004 0.000 0.216 1025 D C 1.876 178.175 176.300 -0.002 0.000 1.150 1025 D CA 0.752 54.750 54.000 -0.003 0.000 0.832 1025 D CB 0.790 41.589 40.800 -0.002 0.000 0.992 1025 D HN 0.428 nan 8.370 nan 0.000 0.502 1026 G N 2.458 111.258 108.800 -0.000 0.000 2.498 1026 G HA2 -0.273 3.689 3.960 0.004 0.000 0.219 1026 G HA3 -0.273 3.689 3.960 0.004 0.000 0.219 1026 G C 1.512 176.424 174.900 0.019 0.000 1.119 1026 G CA 0.465 45.567 45.100 0.005 0.000 0.766 1026 G HN 0.279 nan 8.290 nan 0.000 0.552 1027 N N 1.189 119.900 118.700 0.018 0.000 2.443 1027 N HA -0.083 4.660 4.740 0.004 0.000 0.184 1027 N C 1.871 177.383 175.510 0.004 0.000 1.037 1027 N CA 0.631 53.692 53.050 0.018 0.000 0.896 1027 N CB -0.587 37.907 38.487 0.012 0.000 0.959 1027 N HN 0.389 nan 8.380 nan 0.000 0.442 1028 L N -0.589 120.631 121.223 -0.005 0.000 2.362 1028 L HA 0.109 4.452 4.340 0.004 0.000 0.219 1028 L C 0.715 177.581 176.870 -0.007 0.000 1.134 1028 L CA 0.490 55.318 54.840 -0.019 0.000 0.807 1028 L CB -0.256 41.790 42.059 -0.022 0.000 0.927 1028 L HN 0.098 nan 8.230 nan 0.000 0.447 1029 L N -0.348 120.881 121.223 0.010 0.000 2.333 1029 L HA 0.289 4.632 4.340 0.004 0.000 0.269 1029 L C -0.169 176.724 176.870 0.039 0.000 1.010 1029 L CA -1.027 53.823 54.840 0.018 0.000 0.818 1029 L CB 1.571 43.639 42.059 0.015 0.000 1.306 1029 L HN 0.079 nan 8.230 nan 0.000 0.430 1030 N N -0.298 118.430 118.700 0.046 0.000 2.482 1030 N HA -0.011 4.731 4.740 0.004 0.000 0.260 1030 N C 0.592 176.164 175.510 0.104 0.000 1.236 1030 N CA -0.327 52.773 53.050 0.083 0.000 0.938 1030 N CB 0.601 39.133 38.487 0.076 0.000 1.128 1030 N HN 0.561 nan 8.380 nan 0.000 0.448 1031 F N 0.747 120.709 119.950 0.021 0.000 2.120 1031 F HA -0.228 4.301 4.527 0.004 0.000 0.300 1031 F C 2.499 178.318 175.800 0.031 0.000 1.095 1031 F CA 2.641 60.653 58.000 0.020 0.000 1.249 1031 F CB -0.795 38.212 39.000 0.012 0.000 0.995 1031 F HN 0.758 nan 8.300 nan 0.000 0.480 1032 E N -0.254 119.960 120.200 0.023 0.000 2.110 1032 E HA -0.139 4.213 4.350 0.004 0.000 0.193 1032 E C 2.263 178.817 176.600 -0.076 0.000 0.988 1032 E CA 1.809 58.184 56.400 -0.042 0.000 0.804 1032 E CB -1.404 28.342 29.700 0.076 0.000 0.745 1032 E HN 0.336 nan 8.360 nan 0.000 0.458 1033 V N 0.689 120.607 119.914 0.006 0.000 2.379 1033 V HA -0.184 3.938 4.120 0.004 0.000 0.245 1033 V C 2.590 178.692 176.094 0.013 0.000 1.044 1033 V CA 2.077 64.432 62.300 0.093 0.000 1.036 1033 V CB -0.275 31.615 31.823 0.112 0.000 0.664 1033 V HN 0.548 nan 8.190 nan 0.000 0.453 1034 K N 0.366 120.712 120.400 -0.089 0.000 2.032 1034 K HA -0.271 4.051 4.320 0.004 0.000 0.209 1034 K C 2.288 178.751 176.600 -0.228 0.000 1.048 1034 K CA 2.007 58.207 56.287 -0.145 0.000 0.927 1034 K CB -0.187 32.216 32.500 -0.161 0.000 0.712 1034 K HN 0.334 nan 8.250 nan 0.000 0.441 1035 K N -0.220 119.918 120.400 -0.435 0.000 2.009 1035 K HA -0.208 4.114 4.320 0.004 0.000 0.210 1035 K C 2.046 178.533 176.600 -0.189 0.000 1.049 1035 K CA 1.871 57.924 56.287 -0.389 0.000 0.929 1035 K CB -0.311 31.883 32.500 -0.509 0.000 0.714 1035 K HN 0.154 nan 8.250 nan 0.000 0.440 1036 F N 1.490 121.262 119.950 -0.298 0.000 2.095 1036 F HA -0.190 4.339 4.527 0.003 0.000 0.298 1036 F C 1.787 177.487 175.800 -0.166 0.000 1.104 1036 F CA 1.407 59.219 58.000 -0.313 0.000 1.232 1036 F CB -0.080 38.531 39.000 -0.647 0.000 0.987 1036 F HN -0.001 nan 8.300 nan 0.000 0.475 1037 L N -0.092 121.215 121.223 0.139 0.000 2.083 1037 L HA -0.243 4.099 4.340 0.004 0.000 0.209 1037 L C 2.119 178.977 176.870 -0.020 0.000 1.083 1037 L CA 1.556 56.456 54.840 0.100 0.000 0.752 1037 L CB -0.824 41.298 42.059 0.106 0.000 0.899 1037 L HN 0.205 nan 8.230 nan 0.000 0.433 1038 N N 0.033 118.702 118.700 -0.051 0.000 2.142 1038 N HA -0.138 4.605 4.740 0.004 0.000 0.186 1038 N C 1.811 177.361 175.510 0.067 0.000 1.023 1038 N CA 1.401 54.445 53.050 -0.010 0.000 0.852 1038 N CB -0.055 38.418 38.487 -0.023 0.000 0.998 1038 N HN 0.278 nan 8.380 nan 0.000 0.424 1039 A N 0.087 122.875 122.820 -0.053 0.000 1.933 1039 A HA -0.076 4.247 4.320 0.004 0.000 0.218 1039 A C 2.133 179.662 177.584 -0.092 0.000 1.175 1039 A CA 0.987 52.976 52.037 -0.080 0.000 0.628 1039 A CB -0.793 18.067 19.000 -0.233 0.000 0.814 1039 A HN 0.349 nan 8.150 nan 0.000 0.444 1040 L N -0.225 120.888 121.223 -0.183 0.000 2.017 1040 L HA -0.119 4.224 4.340 0.004 0.000 0.208 1040 L C 2.447 179.308 176.870 -0.014 0.000 1.073 1040 L CA 1.866 56.633 54.840 -0.122 0.000 0.745 1040 L CB -0.405 41.620 42.059 -0.056 0.000 0.894 1040 L HN 0.167 nan 8.230 nan 0.000 0.432 1041 V N -1.557 118.340 119.914 -0.028 0.000 2.270 1041 V HA -0.305 3.817 4.120 0.004 0.000 0.245 1041 V C 2.183 178.243 176.094 -0.056 0.000 1.043 1041 V CA 2.195 64.448 62.300 -0.078 0.000 1.014 1041 V CB -0.888 30.814 31.823 -0.200 0.000 0.645 1041 V HN 0.575 nan 8.190 nan 0.000 0.447 1042 W N -0.000 121.285 121.300 -0.024 0.000 2.363 1042 W HA -0.115 4.547 4.660 0.005 0.000 0.296 1042 W C 2.811 179.328 176.519 -0.004 0.000 1.212 1042 W CA 1.198 58.539 57.345 -0.006 0.000 1.260 1042 W CB -0.228 29.216 29.460 -0.027 0.000 1.131 1042 W HN 0.042 nan 8.180 nan 0.000 0.530 1043 R N 0.190 120.812 120.500 0.203 0.000 2.091 1043 R HA -0.152 4.190 4.340 0.004 0.000 0.238 1043 R C 2.093 178.465 176.300 0.120 0.000 1.136 1043 R CA 1.545 57.715 56.100 0.117 0.000 0.959 1043 R CB -0.355 29.969 30.300 0.040 0.000 0.856 1043 R HN 0.226 nan 8.270 nan 0.000 0.437 1044 R N -0.050 120.524 120.500 0.124 0.000 2.115 1044 R HA -0.020 4.322 4.340 0.004 0.000 0.226 1044 R C 2.251 178.626 176.300 0.124 0.000 1.100 1044 R CA 1.007 57.197 56.100 0.150 0.000 0.980 1044 R CB -0.180 30.231 30.300 0.186 0.000 0.875 1044 R HN 0.214 nan 8.270 nan 0.000 0.445 1045 I N 0.045 120.680 120.570 0.107 0.000 2.252 1045 I HA -0.252 3.920 4.170 0.004 0.000 0.245 1045 I C 2.103 178.307 176.117 0.145 0.000 1.102 1045 I CA 1.090 62.457 61.300 0.111 0.000 1.385 1045 I CB -0.167 37.886 38.000 0.088 0.000 1.064 1045 I HN -0.038 nan 8.210 nan 0.000 0.414 1046 V N 0.967 120.987 119.914 0.177 0.000 2.343 1046 V HA -0.272 3.850 4.120 0.004 0.000 0.247 1046 V C 2.341 178.482 176.094 0.078 0.000 1.051 1046 V CA 1.728 64.107 62.300 0.132 0.000 1.036 1046 V CB -0.504 31.391 31.823 0.121 0.000 0.654 1046 V HN 0.365 nan 8.190 nan 0.000 0.451 1047 L N -1.043 120.221 121.223 0.069 0.000 2.109 1047 L HA -0.133 4.209 4.340 0.004 0.000 0.207 1047 L C 2.384 179.268 176.870 0.024 0.000 1.086 1047 L CA 0.992 55.852 54.840 0.035 0.000 0.760 1047 L CB -0.495 41.580 42.059 0.026 0.000 0.910 1047 L HN 0.317 nan 8.230 nan 0.000 0.437 1048 L N 0.433 121.683 121.223 0.044 0.000 2.056 1048 L HA -0.184 4.159 4.340 0.004 0.000 0.207 1048 L C 2.158 179.048 176.870 0.033 0.000 1.078 1048 L CA 1.749 56.610 54.840 0.035 0.000 0.749 1048 L CB -0.773 41.322 42.059 0.059 0.000 0.901 1048 L HN 0.266 nan 8.230 nan 0.000 0.433 1049 N N -0.147 118.581 118.700 0.047 0.000 2.149 1049 N HA -0.180 4.562 4.740 0.004 0.000 0.188 1049 N C 1.756 177.278 175.510 0.020 0.000 1.019 1049 N CA 1.445 54.517 53.050 0.037 0.000 0.857 1049 N CB -0.203 38.319 38.487 0.057 0.000 0.997 1049 N HN 0.439 nan 8.380 nan 0.000 0.426 1050 A N -0.773 122.059 122.820 0.020 0.000 2.125 1050 A HA -0.019 4.304 4.320 0.004 0.000 0.219 1050 A C 2.223 179.806 177.584 -0.001 0.000 1.156 1050 A CA 1.353 53.395 52.037 0.008 0.000 0.671 1050 A CB -0.644 18.360 19.000 0.007 0.000 0.794 1050 A HN 0.345 nan 8.150 nan 0.000 0.459 1051 S N 0.159 115.858 115.700 -0.001 0.000 2.474 1051 S HA -0.014 4.458 4.470 0.004 0.000 0.235 1051 S C 0.629 175.226 174.600 -0.004 0.000 0.997 1051 S CA 0.388 58.584 58.200 -0.007 0.000 0.949 1051 S CB -0.220 62.975 63.200 -0.008 0.000 0.766 1051 S HN 0.660 nan 8.310 nan 0.000 0.517 1052 N N 0.655 119.354 118.700 -0.002 0.000 2.229 1052 N HA 0.384 5.126 4.740 0.004 0.000 0.298 1052 N C -0.524 174.982 175.510 -0.006 0.000 1.114 1052 N CA -0.178 52.870 53.050 -0.004 0.000 0.776 1052 N CB 1.493 39.979 38.487 -0.003 0.000 1.501 1052 N HN 0.230 nan 8.380 nan 0.000 0.474 1053 E N -0.675 119.521 120.200 -0.007 0.000 2.398 1053 E HA 0.434 4.786 4.350 0.004 0.000 0.263 1053 E C 1.162 177.754 176.600 -0.013 0.000 1.046 1053 E CA 0.174 56.569 56.400 -0.008 0.000 0.908 1053 E CB -0.001 29.696 29.700 -0.006 0.000 0.963 1053 E HN 0.815 nan 8.360 nan 0.000 0.431 1054 G N 0.593 109.384 108.800 -0.014 0.000 2.238 1054 G HA2 -0.211 3.751 3.960 0.004 0.000 0.217 1054 G HA3 -0.211 3.751 3.960 0.004 0.000 0.217 1054 G C 0.628 175.508 174.900 -0.034 0.000 0.996 1054 G CA 0.706 45.794 45.100 -0.021 0.000 0.632 1054 G HN 1.239 nan 8.290 nan 0.000 0.503 1055 D N -0.401 119.977 120.400 -0.035 0.000 2.981 1055 D HA -0.136 4.506 4.640 0.004 0.000 0.223 1055 D C 1.698 177.939 176.300 -0.099 0.000 1.151 1055 D CA 1.435 55.410 54.000 -0.041 0.000 0.827 1055 D CB -0.664 40.124 40.800 -0.019 0.000 1.101 1055 D HN 0.536 nan 8.370 nan 0.000 0.426 1056 K N 0.055 120.361 120.400 -0.156 0.000 2.097 1056 K HA -0.068 4.254 4.320 0.004 0.000 0.205 1056 K C 2.167 178.456 176.600 -0.518 0.000 1.050 1056 K CA 0.544 56.599 56.287 -0.387 0.000 0.938 1056 K CB -0.158 32.133 32.500 -0.348 0.000 0.718 1056 K HN 0.380 nan 8.250 nan 0.000 0.442 1057 L N 1.155 122.255 121.223 -0.204 0.000 2.046 1057 L HA -0.134 4.208 4.340 0.004 0.000 0.208 1057 L C 2.202 179.075 176.870 0.005 0.000 1.077 1057 L CA 1.236 56.041 54.840 -0.058 0.000 0.747 1057 L CB -0.551 41.522 42.059 0.023 0.000 0.896 1057 L HN 0.050 nan 8.230 nan 0.000 0.432 1058 L N -0.384 120.852 121.223 0.021 0.000 1.994 1058 L HA -0.230 4.113 4.340 0.004 0.000 0.208 1058 L C 2.514 179.447 176.870 0.104 0.000 1.071 1058 L CA 1.893 56.801 54.840 0.113 0.000 0.745 1058 L CB -0.819 41.305 42.059 0.109 0.000 0.892 1058 L HN 0.430 nan 8.230 nan 0.000 0.431 1059 Q N -1.193 118.609 119.800 0.003 0.000 2.061 1059 Q HA -0.265 4.078 4.340 0.004 0.000 0.204 1059 Q C 2.112 178.167 176.000 0.092 0.000 0.984 1059 Q CA 2.304 58.114 55.803 0.012 0.000 0.846 1059 Q CB -0.401 28.298 28.738 -0.064 0.000 0.902 1059 Q HN 0.715 nan 8.270 nan 0.000 0.421 1060 H N -0.258 118.838 119.070 0.043 0.000 2.353 1060 H HA -0.096 4.462 4.556 0.003 0.000 0.300 1060 H C 2.077 177.408 175.328 0.005 0.000 1.090 1060 H CA 1.002 57.056 56.048 0.011 0.000 1.327 1060 H CB 0.060 29.822 29.762 0.001 0.000 1.383 1060 H HN 0.196 nan 8.280 nan 0.000 0.508 1061 I N 0.126 120.806 120.570 0.183 0.000 2.252 1061 I HA -0.227 3.945 4.170 0.004 0.000 0.245 1061 I C 2.214 178.462 176.117 0.218 0.000 1.102 1061 I CA 0.697 62.097 61.300 0.166 0.000 1.385 1061 I CB -0.075 38.021 38.000 0.160 0.000 1.064 1061 I HN 0.096 nan 8.210 nan 0.000 0.414 1062 V N 1.381 121.461 119.914 0.276 0.000 2.343 1062 V HA -0.320 3.803 4.120 0.004 0.000 0.247 1062 V C 3.028 179.283 176.094 0.269 0.000 1.051 1062 V CA 2.475 64.972 62.300 0.329 0.000 1.036 1062 V CB -1.239 30.761 31.823 0.294 0.000 0.654 1062 V HN 0.532 nan 8.190 nan 0.000 0.451 1063 K N 0.348 120.843 120.400 0.158 0.000 2.032 1063 K HA -0.220 4.102 4.320 0.004 0.000 0.209 1063 K C 2.229 178.860 176.600 0.053 0.000 1.048 1063 K CA 2.056 58.404 56.287 0.101 0.000 0.927 1063 K CB -0.786 31.748 32.500 0.057 0.000 0.712 1063 K HN 0.512 nan 8.250 nan 0.000 0.441 1064 R N -0.081 120.374 120.500 -0.076 0.000 2.115 1064 R HA -0.055 4.287 4.340 0.004 0.000 0.230 1064 R C 2.293 178.441 176.300 -0.254 0.000 1.111 1064 R CA 1.252 57.152 56.100 -0.333 0.000 0.976 1064 R CB -0.547 29.290 30.300 -0.773 0.000 0.870 1064 R HN 0.258 nan 8.270 nan 0.000 0.445 1065 V N 0.521 120.420 119.914 -0.025 0.000 2.324 1065 V HA -0.273 3.849 4.120 0.004 0.000 0.250 1065 V C 1.825 177.680 176.094 -0.398 0.000 1.060 1065 V CA 1.898 64.126 62.300 -0.121 0.000 1.042 1065 V CB -0.486 31.118 31.823 -0.365 0.000 0.650 1065 V HN 0.271 nan 8.190 nan 0.000 0.450 1066 F N -0.086 119.720 119.950 -0.239 0.000 2.219 1066 F HA -0.034 4.495 4.527 0.004 0.000 0.294 1066 F C 2.270 177.996 175.800 -0.124 0.000 1.086 1066 F CA 1.289 59.120 58.000 -0.282 0.000 1.330 1066 F CB -0.451 38.390 39.000 -0.264 0.000 1.047 1066 F HN 0.148 nan 8.300 nan 0.000 0.495 1067 D N 0.247 120.684 120.400 0.062 0.000 2.182 1067 D HA -0.150 4.492 4.640 0.004 0.000 0.201 1067 D C 1.496 177.791 176.300 -0.009 0.000 0.986 1067 D CA 1.207 55.218 54.000 0.018 0.000 0.847 1067 D CB -0.325 40.449 40.800 -0.042 0.000 0.942 1067 D HN 0.426 nan 8.370 nan 0.000 0.467 1068 E N 0.385 120.562 120.200 -0.038 0.000 2.463 1068 E HA 0.024 4.376 4.350 0.004 0.000 0.193 1068 E C -0.260 176.335 176.600 -0.007 0.000 1.041 1068 E CA -0.055 56.345 56.400 -0.000 0.000 0.879 1068 E CB 0.229 29.977 29.700 0.080 0.000 0.997 1068 E HN 0.344 nan 8.360 nan 0.000 0.478 1069 E N 0.360 120.545 120.200 -0.026 0.000 2.586 1069 E HA -0.246 4.107 4.350 0.004 0.000 0.259 1069 E C 0.984 177.548 176.600 -0.060 0.000 1.107 1069 E CA 0.063 56.471 56.400 0.014 0.000 0.754 1069 E CB -1.910 27.811 29.700 0.036 0.000 1.335 1069 E HN 0.383 nan 8.360 nan 0.000 0.411 1070 L N -0.682 120.437 121.223 -0.173 0.000 2.043 1070 L HA -0.149 4.193 4.340 0.004 0.000 0.212 1070 L C -0.493 176.331 176.870 -0.077 0.000 1.075 1070 L CA 1.982 56.736 54.840 -0.145 0.000 0.752 1070 L CB -1.323 40.579 42.059 -0.261 0.000 0.891 1070 L HN 0.220 nan 8.230 nan 0.000 0.432 1071 P HA -0.092 nan 4.420 nan 0.000 0.226 1071 P C 1.442 178.866 177.300 0.205 0.000 1.153 1071 P CA 1.398 64.543 63.100 0.075 0.000 0.777 1071 P CB -0.050 31.643 31.700 -0.012 0.000 0.794 1072 K N -0.184 120.295 120.400 0.131 0.000 2.097 1072 K HA -0.159 4.163 4.320 0.004 0.000 0.205 1072 K C 1.998 178.545 176.600 -0.088 0.000 1.050 1072 K CA 2.025 58.219 56.287 -0.155 0.000 0.938 1072 K CB -2.243 29.965 32.500 -0.486 0.000 0.718 1072 K HN 0.386 nan 8.250 nan 0.000 0.442 1073 N N 0.266 118.949 118.700 -0.028 0.000 2.409 1073 N HA 0.034 4.776 4.740 0.004 0.000 0.174 1073 N C 0.760 176.294 175.510 0.040 0.000 1.037 1073 N CA 0.689 53.738 53.050 -0.002 0.000 0.898 1073 N CB 0.211 38.695 38.487 -0.004 0.000 1.010 1073 N HN 0.545 nan 8.380 nan 0.000 0.445 1074 N N 0.051 118.795 118.700 0.075 0.000 2.446 1074 N HA 0.182 4.925 4.740 0.004 0.000 0.272 1074 N C -2.378 173.218 175.510 0.144 0.000 1.127 1074 N CA -0.504 52.604 53.050 0.097 0.000 0.896 1074 N CB 1.648 40.185 38.487 0.084 0.000 1.658 1074 N HN 0.072 nan 8.380 nan 0.000 0.483 1075 D N 1.298 121.781 120.400 0.138 0.000 2.531 1075 D HA 0.032 4.674 4.640 0.004 0.000 0.239 1075 D C -0.589 175.818 176.300 0.178 0.000 1.144 1075 D CA 0.794 54.892 54.000 0.163 0.000 0.869 1075 D CB -0.047 40.827 40.800 0.123 0.000 1.160 1075 D HN 0.258 nan 8.370 nan 0.000 0.484 1076 F N 4.783 124.754 119.950 0.035 0.000 2.411 1076 F HA 0.381 4.910 4.527 0.003 0.000 0.352 1076 F C -2.263 173.558 175.800 0.035 0.000 1.123 1076 F CA -2.645 55.364 58.000 0.015 0.000 1.044 1076 F CB 1.450 40.416 39.000 -0.057 0.000 1.135 1076 F HN 0.145 nan 8.300 nan 0.000 0.461 1077 P HA 0.166 nan 4.420 nan 0.000 0.276 1077 P C -0.783 176.314 177.300 -0.337 0.000 1.235 1077 P CA 0.113 63.047 63.100 -0.277 0.000 0.772 1077 P CB 1.128 32.691 31.700 -0.228 0.000 0.871 1078 L N 5.328 126.471 121.223 -0.133 0.000 2.399 1078 L HA 0.452 4.795 4.340 0.004 0.000 0.265 1078 L C -1.672 174.968 176.870 -0.385 0.000 1.089 1078 L CA -2.278 52.468 54.840 -0.157 0.000 0.802 1078 L CB 0.516 42.546 42.059 -0.049 0.000 1.180 1078 L HN 0.252 nan 8.230 nan 0.000 0.454 1079 P HA 0.118 nan 4.420 nan 0.000 0.272 1079 P C -1.080 175.988 177.300 -0.388 0.000 1.223 1079 P CA -0.267 62.354 63.100 -0.797 0.000 0.784 1079 P CB 1.317 32.209 31.700 -1.346 0.000 0.923 1080 S N -0.168 115.378 115.700 -0.256 0.000 2.588 1080 S HA 0.310 4.783 4.470 0.004 0.000 0.275 1080 S C 0.904 175.433 174.600 -0.117 0.000 1.130 1080 S CA -0.347 57.764 58.200 -0.150 0.000 0.855 1080 S CB 1.155 64.292 63.200 -0.104 0.000 1.116 1080 S HN 0.237 nan 8.310 nan 0.000 0.472 1081 V N -0.963 118.901 119.914 -0.083 0.000 2.515 1081 V HA -0.023 4.099 4.120 0.004 0.000 0.250 1081 V C 1.697 177.754 176.094 -0.063 0.000 1.058 1081 V CA 1.880 64.140 62.300 -0.066 0.000 1.064 1081 V CB -1.179 30.614 31.823 -0.051 0.000 0.675 1081 V HN 0.812 nan 8.190 nan 0.000 0.461 1082 D N 1.349 121.714 120.400 -0.058 0.000 2.104 1082 D HA -0.131 4.511 4.640 0.004 0.000 0.194 1082 D C 2.517 178.781 176.300 -0.060 0.000 0.994 1082 D CA 2.257 56.227 54.000 -0.050 0.000 0.830 1082 D CB -0.518 40.259 40.800 -0.038 0.000 0.959 1082 D HN 0.554 nan 8.370 nan 0.000 0.452 1083 L N 0.487 121.666 121.223 -0.073 0.000 2.017 1083 L HA -0.052 4.290 4.340 0.004 0.000 0.208 1083 L C 2.746 179.557 176.870 -0.099 0.000 1.073 1083 L CA 1.549 56.337 54.840 -0.086 0.000 0.745 1083 L CB -1.741 40.257 42.059 -0.101 0.000 0.894 1083 L HN 0.087 nan 8.230 nan 0.000 0.432 1084 L N -0.784 120.385 121.223 -0.090 0.000 2.083 1084 L HA -0.195 4.148 4.340 0.004 0.000 0.209 1084 L C 2.370 179.183 176.870 -0.095 0.000 1.083 1084 L CA 1.312 56.104 54.840 -0.081 0.000 0.752 1084 L CB -0.512 41.515 42.059 -0.053 0.000 0.899 1084 L HN 0.605 nan 8.230 nan 0.000 0.433 1085 C N -0.841 118.407 119.300 -0.087 0.000 2.688 1085 C HA 0.128 4.590 4.460 0.004 0.000 0.297 1085 C C 0.901 175.836 174.990 -0.091 0.000 1.308 1085 C CA -0.971 57.989 59.018 -0.096 0.000 1.726 1085 C CB -1.239 26.452 27.740 -0.082 0.000 1.982 1085 C HN 0.270 nan 8.230 nan 0.000 0.604 1086 D N 1.667 122.015 120.400 -0.087 0.000 2.441 1086 D HA 0.036 4.678 4.640 0.004 0.000 0.243 1086 D C 1.194 177.461 176.300 -0.056 0.000 1.257 1086 D CA 0.336 54.298 54.000 -0.062 0.000 1.027 1086 D CB 0.286 41.053 40.800 -0.055 0.000 1.084 1086 D HN 0.411 nan 8.370 nan 0.000 0.514 1087 K N 0.452 120.824 120.400 -0.047 0.000 2.360 1087 K HA -0.109 4.214 4.320 0.004 0.000 0.201 1087 K C 1.736 178.379 176.600 0.070 0.000 1.046 1087 K CA 0.861 57.147 56.287 -0.003 0.000 0.945 1087 K CB 0.093 32.586 32.500 -0.012 0.000 0.750 1087 K HN 0.303 nan 8.250 nan 0.000 0.464 1088 S N 0.430 116.161 115.700 0.051 0.000 2.603 1088 S HA 0.051 4.523 4.470 0.004 0.000 0.220 1088 S C 1.683 176.333 174.600 0.083 0.000 0.967 1088 S CA 0.192 58.435 58.200 0.071 0.000 0.920 1088 S CB -0.202 63.029 63.200 0.051 0.000 0.773 1088 S HN 0.208 nan 8.310 nan 0.000 0.529 1089 L N 0.332 121.602 121.223 0.079 0.000 2.395 1089 L HA 0.231 4.573 4.340 0.004 0.000 0.218 1089 L C 0.688 177.695 176.870 0.228 0.000 1.130 1089 L CA 0.537 55.448 54.840 0.119 0.000 0.826 1089 L CB -0.337 41.755 42.059 0.056 0.000 0.941 1089 L HN 0.342 nan 8.230 nan 0.000 0.451 1090 L N 1.473 122.850 121.223 0.257 0.000 2.437 1090 L HA 0.069 4.412 4.340 0.004 0.000 0.243 1090 L C 0.751 177.747 176.870 0.210 0.000 1.346 1090 L CA -0.393 54.632 54.840 0.308 0.000 1.233 1090 L CB -0.587 41.660 42.059 0.314 0.000 1.436 1090 L HN 0.178 nan 8.230 nan 0.000 0.416 1091 T N -2.875 111.788 114.554 0.182 0.000 2.904 1091 T HA 0.235 4.587 4.350 0.004 0.000 0.290 1091 T C -1.399 173.384 174.700 0.138 0.000 1.018 1091 T CA -1.783 60.401 62.100 0.140 0.000 1.075 1091 T CB 1.219 70.160 68.868 0.122 0.000 0.986 1091 T HN 0.115 nan 8.240 nan 0.000 0.523 1092 P HA -0.053 nan 4.420 nan 0.000 0.219 1092 P C 1.549 178.886 177.300 0.062 0.000 1.146 1092 P CA 1.648 64.794 63.100 0.077 0.000 0.808 1092 P CB -0.224 31.509 31.700 0.055 0.000 0.779 1093 E N -0.101 120.138 120.200 0.064 0.000 2.072 1093 E HA -0.242 4.110 4.350 0.004 0.000 0.191 1093 E C 1.979 178.590 176.600 0.018 0.000 0.985 1093 E CA 1.218 57.643 56.400 0.040 0.000 0.801 1093 E CB -1.799 27.930 29.700 0.048 0.000 0.750 1093 E HN 0.330 nan 8.360 nan 0.000 0.452 1094 Y N 0.976 121.239 120.300 -0.062 0.000 2.128 1094 Y HA -0.167 4.385 4.550 0.004 0.000 0.284 1094 Y C 2.240 178.049 175.900 -0.151 0.000 1.154 1094 Y CA 2.030 60.035 58.100 -0.158 0.000 1.149 1094 Y CB -0.063 38.240 38.460 -0.262 0.000 0.976 1094 Y HN 0.204 nan 8.280 nan 0.000 0.505 1095 I N -0.458 120.089 120.570 -0.039 0.000 2.252 1095 I HA -0.262 3.910 4.170 0.004 0.000 0.245 1095 I C 2.379 178.497 176.117 0.003 0.000 1.102 1095 I CA 1.635 62.958 61.300 0.038 0.000 1.385 1095 I CB -1.588 36.507 38.000 0.159 0.000 1.064 1095 I HN 0.222 nan 8.210 nan 0.000 0.414 1096 S N 0.968 116.660 115.700 -0.013 0.000 2.356 1096 S HA -0.213 4.259 4.470 0.004 0.000 0.223 1096 S C 2.314 176.874 174.600 -0.067 0.000 1.032 1096 S CA 1.780 59.974 58.200 -0.010 0.000 1.005 1096 S CB -0.735 62.463 63.200 -0.002 0.000 0.867 1096 S HN 0.670 nan 8.310 nan 0.000 0.449 1097 E N 1.508 121.620 120.200 -0.146 0.000 2.051 1097 E HA -0.160 4.193 4.350 0.004 0.000 0.192 1097 E C 2.121 178.550 176.600 -0.285 0.000 0.991 1097 E CA 1.874 58.159 56.400 -0.191 0.000 0.799 1097 E CB -1.779 27.798 29.700 -0.205 0.000 0.748 1097 E HN 0.603 nan 8.360 nan 0.000 0.449 1098 T N -0.518 113.705 114.554 -0.552 0.000 2.737 1098 T HA -0.048 4.305 4.350 0.004 0.000 0.265 1098 T C 1.530 175.912 174.700 -0.530 0.000 1.038 1098 T CA 1.527 63.160 62.100 -0.778 0.000 1.144 1098 T CB -0.318 67.641 68.868 -1.515 0.000 0.866 1098 T HN 0.587 nan 8.240 nan 0.000 0.434 1099 Y N 0.281 120.521 120.300 -0.100 0.000 2.444 1099 Y HA 0.409 4.961 4.550 0.004 0.000 0.249 1099 Y C 2.412 178.425 175.900 0.189 0.000 1.134 1099 Y CA -0.681 57.446 58.100 0.045 0.000 1.261 1099 Y CB -0.564 37.812 38.460 -0.140 0.000 1.143 1099 Y HN 0.208 nan 8.280 nan 0.000 0.523 1100 G N 1.590 110.502 108.800 0.187 0.000 2.503 1100 G HA2 -0.349 3.614 3.960 0.004 0.000 0.221 1100 G HA3 -0.349 3.614 3.960 0.004 0.000 0.221 1100 G C 1.711 176.683 174.900 0.120 0.000 1.131 1100 G CA 1.370 46.541 45.100 0.120 0.000 0.756 1100 G HN 0.505 nan 8.290 nan 0.000 0.572 1101 R N -0.872 119.690 120.500 0.103 0.000 2.313 1101 R HA 0.279 4.621 4.340 0.004 0.000 0.199 1101 R C -0.062 176.203 176.300 -0.057 0.000 0.958 1101 R CA -0.261 55.832 56.100 -0.013 0.000 1.047 1101 R CB -0.298 29.929 30.300 -0.122 0.000 0.955 1101 R HN 0.262 nan 8.270 nan 0.000 0.481 1102 F N 2.415 122.380 119.950 0.025 0.000 2.379 1102 F HA 0.327 4.856 4.527 0.003 0.000 0.332 1102 F C -1.485 174.330 175.800 0.024 0.000 1.096 1102 F CA -3.084 54.935 58.000 0.033 0.000 1.105 1102 F CB 1.185 40.228 39.000 0.073 0.000 1.189 1102 F HN -0.076 nan 8.300 nan 0.000 0.515 1103 P HA 0.216 nan 4.420 nan 0.000 0.226 1103 P C -0.750 176.621 177.300 0.118 0.000 1.783 1103 P CA 0.701 63.870 63.100 0.115 0.000 0.980 1103 P CB -0.285 31.459 31.700 0.073 0.000 1.967 1104 I N -0.349 120.296 120.570 0.124 0.000 2.802 1104 I HA 0.261 4.433 4.170 0.004 0.000 0.298 1104 I C -0.052 176.087 176.117 0.036 0.000 1.176 1104 I CA -1.103 60.237 61.300 0.067 0.000 1.025 1104 I CB 2.486 40.507 38.000 0.035 0.000 1.243 1104 I HN -0.118 nan 8.210 nan 0.000 0.424 1105 D N 3.722 124.125 120.400 0.006 0.000 2.363 1105 D HA 0.044 4.686 4.640 0.004 0.000 0.263 1105 D C 0.773 177.053 176.300 -0.033 0.000 1.258 1105 D CA 0.518 54.516 54.000 -0.005 0.000 0.907 1105 D CB 1.180 41.975 40.800 -0.010 0.000 1.107 1105 D HN 0.491 nan 8.370 nan 0.000 0.495 1106 Q N 2.685 122.476 119.800 -0.015 0.000 2.226 1106 Q HA -0.178 4.165 4.340 0.004 0.000 0.204 1106 Q C 1.438 177.408 176.000 -0.050 0.000 0.975 1106 Q CA 1.021 56.802 55.803 -0.036 0.000 0.866 1106 Q CB 0.028 28.784 28.738 0.029 0.000 0.915 1106 Q HN 0.452 nan 8.270 nan 0.000 0.440 1107 N N -0.053 118.632 118.700 -0.025 0.000 2.331 1107 N HA -0.079 4.664 4.740 0.004 0.000 0.180 1107 N C 1.357 176.846 175.510 -0.034 0.000 1.019 1107 N CA 1.072 54.110 53.050 -0.021 0.000 0.881 1107 N CB -0.007 38.472 38.487 -0.014 0.000 0.972 1107 N HN 0.240 nan 8.380 nan 0.000 0.435 1108 A N 0.252 123.045 122.820 -0.045 0.000 1.968 1108 A HA 0.017 4.339 4.320 0.004 0.000 0.217 1108 A C 2.169 179.713 177.584 -0.067 0.000 1.169 1108 A CA 0.703 52.714 52.037 -0.044 0.000 0.638 1108 A CB -0.563 18.415 19.000 -0.036 0.000 0.812 1108 A HN 0.357 nan 8.150 nan 0.000 0.446 1109 I N -0.894 119.591 120.570 -0.143 0.000 2.179 1109 I HA -0.268 3.904 4.170 0.004 0.000 0.242 1109 I C 2.715 178.761 176.117 -0.118 0.000 1.088 1109 I CA 1.703 62.852 61.300 -0.252 0.000 1.357 1109 I CB -0.349 37.274 38.000 -0.628 0.000 1.051 1109 I HN 0.372 nan 8.210 nan 0.000 0.409 1110 R N 1.228 121.697 120.500 -0.051 0.000 2.083 1110 R HA -0.222 4.121 4.340 0.004 0.000 0.237 1110 R C 2.109 178.472 176.300 0.106 0.000 1.137 1110 R CA 1.938 58.080 56.100 0.070 0.000 0.951 1110 R CB -0.158 30.185 30.300 0.071 0.000 0.851 1110 R HN 0.426 nan 8.270 nan 0.000 0.434 1111 E N -0.155 120.073 120.200 0.048 0.000 2.106 1111 E HA -0.188 4.164 4.350 0.004 0.000 0.192 1111 E C 1.950 178.624 176.600 0.123 0.000 0.984 1111 E CA 0.793 57.230 56.400 0.062 0.000 0.806 1111 E CB -0.029 29.670 29.700 -0.002 0.000 0.750 1111 E HN 0.328 nan 8.360 nan 0.000 0.458 1112 E N 1.045 121.295 120.200 0.083 0.000 2.106 1112 E HA -0.160 4.192 4.350 0.004 0.000 0.192 1112 E C 2.003 178.685 176.600 0.137 0.000 0.984 1112 E CA 0.782 57.242 56.400 0.099 0.000 0.806 1112 E CB 0.011 29.757 29.700 0.076 0.000 0.750 1112 E HN 0.297 nan 8.360 nan 0.000 0.458 1113 I N 0.017 120.676 120.570 0.148 0.000 2.252 1113 I HA -0.264 3.908 4.170 0.004 0.000 0.245 1113 I C 2.403 178.609 176.117 0.147 0.000 1.102 1113 I CA 0.884 62.281 61.300 0.163 0.000 1.385 1113 I CB -0.414 37.721 38.000 0.226 0.000 1.064 1113 I HN 0.121 nan 8.210 nan 0.000 0.414 1114 Y N 1.734 122.072 120.300 0.063 0.000 2.151 1114 Y HA -0.351 4.201 4.550 0.003 0.000 0.284 1114 Y C 2.629 178.547 175.900 0.030 0.000 1.166 1114 Y CA 2.216 60.342 58.100 0.044 0.000 1.163 1114 Y CB -0.147 38.337 38.460 0.040 0.000 0.974 1114 Y HN 0.190 nan 8.280 nan 0.000 0.511 1115 E N 0.060 120.396 120.200 0.227 0.000 2.058 1115 E HA -0.268 4.084 4.350 0.004 0.000 0.194 1115 E C 1.950 178.564 176.600 0.024 0.000 0.997 1115 E CA 1.731 58.204 56.400 0.122 0.000 0.801 1115 E CB -0.149 29.616 29.700 0.108 0.000 0.746 1115 E HN 0.666 nan 8.360 nan 0.000 0.450 1116 E N 0.290 120.511 120.200 0.036 0.000 2.085 1116 E HA -0.206 4.147 4.350 0.004 0.000 0.194 1116 E C 2.251 178.827 176.600 -0.040 0.000 0.994 1116 E CA 1.382 57.791 56.400 0.016 0.000 0.801 1116 E CB -0.162 29.577 29.700 0.065 0.000 0.743 1116 E HN 0.398 nan 8.360 nan 0.000 0.453 1117 I N 0.939 121.452 120.570 -0.095 0.000 2.226 1117 I HA -0.266 3.906 4.170 0.004 0.000 0.245 1117 I C 2.444 178.451 176.117 -0.183 0.000 1.100 1117 I CA 0.841 62.044 61.300 -0.162 0.000 1.374 1117 I CB -0.190 37.666 38.000 -0.241 0.000 1.057 1117 I HN -0.007 nan 8.210 nan 0.000 0.413 1118 S N 0.142 115.705 115.700 -0.227 0.000 2.368 1118 S HA -0.241 4.231 4.470 0.004 0.000 0.225 1118 S C 1.961 176.514 174.600 -0.078 0.000 1.030 1118 S CA 1.326 59.428 58.200 -0.163 0.000 0.999 1118 S CB -0.302 62.831 63.200 -0.111 0.000 0.844 1118 S HN 0.470 nan 8.310 nan 0.000 0.459 1119 Q N 0.285 120.054 119.800 -0.053 0.000 2.084 1119 Q HA -0.081 4.262 4.340 0.004 0.000 0.202 1119 Q C 2.296 178.276 176.000 -0.032 0.000 0.978 1119 Q CA 1.349 57.133 55.803 -0.032 0.000 0.844 1119 Q CB -0.363 28.361 28.738 -0.023 0.000 0.898 1119 Q HN 0.370 nan 8.270 nan 0.000 0.426 1120 V N 1.381 121.272 119.914 -0.039 0.000 2.407 1120 V HA -0.254 3.868 4.120 0.004 0.000 0.248 1120 V C 1.934 178.005 176.094 -0.038 0.000 1.055 1120 V CA 1.848 64.130 62.300 -0.031 0.000 1.049 1120 V CB -0.520 31.285 31.823 -0.031 0.000 0.662 1120 V HN 0.362 nan 8.190 nan 0.000 0.455 1121 E N 0.460 120.627 120.200 -0.055 0.000 2.085 1121 E HA -0.244 4.108 4.350 0.004 0.000 0.194 1121 E C 2.338 178.917 176.600 -0.035 0.000 0.994 1121 E CA 1.981 58.350 56.400 -0.051 0.000 0.801 1121 E CB -0.355 29.304 29.700 -0.068 0.000 0.743 1121 E HN 0.831 nan 8.360 nan 0.000 0.453 1122 T N -0.200 114.336 114.554 -0.031 0.000 2.833 1122 T HA -0.103 4.249 4.350 0.004 0.000 0.269 1122 T C 1.961 176.651 174.700 -0.017 0.000 1.054 1122 T CA 0.711 62.799 62.100 -0.021 0.000 1.135 1122 T CB -0.340 68.517 68.868 -0.017 0.000 0.869 1122 T HN 0.075 nan 8.240 nan 0.000 0.466 1123 L N 0.854 122.066 121.223 -0.017 0.000 2.362 1123 L HA 0.126 4.468 4.340 0.004 0.000 0.219 1123 L C 2.253 179.115 176.870 -0.013 0.000 1.134 1123 L CA 0.891 55.724 54.840 -0.012 0.000 0.807 1123 L CB -0.552 41.503 42.059 -0.008 0.000 0.927 1123 L HN 0.288 nan 8.230 nan 0.000 0.447 1124 N N -0.473 118.216 118.700 -0.019 0.000 2.276 1124 N HA 0.012 4.754 4.740 0.004 0.000 0.212 1124 N C 0.049 175.547 175.510 -0.020 0.000 1.127 1124 N CA -0.059 52.980 53.050 -0.020 0.000 0.834 1124 N CB 0.234 38.706 38.487 -0.026 0.000 1.014 1124 N HN -0.029 nan 8.380 nan 0.000 0.491 1125 S N 0.855 116.545 115.700 -0.017 0.000 2.558 1125 S HA 0.169 4.641 4.470 0.004 0.000 0.293 1125 S C 0.842 175.433 174.600 -0.015 0.000 1.292 1125 S CA 0.865 59.056 58.200 -0.015 0.000 1.063 1125 S CB -0.224 62.969 63.200 -0.012 0.000 0.831 1125 S HN 0.564 nan 8.310 nan 0.000 0.499 1126 D N 1.693 122.084 120.400 -0.015 0.000 2.911 1126 D HA -0.283 4.360 4.640 0.004 0.000 0.227 1126 D C 0.314 176.602 176.300 -0.019 0.000 1.164 1126 D CA 1.133 55.124 54.000 -0.016 0.000 0.782 1126 D CB -2.667 38.125 40.800 -0.013 0.000 1.094 1126 D HN 0.945 nan 8.370 nan 0.000 0.425 1127 N N -2.702 115.985 118.700 -0.022 0.000 2.753 1127 N HA -0.257 4.485 4.740 0.004 0.000 0.251 1127 N C 1.539 177.036 175.510 -0.022 0.000 1.097 1127 N CA 1.737 54.771 53.050 -0.026 0.000 0.786 1127 N CB -1.899 36.568 38.487 -0.033 0.000 1.137 1127 N HN 1.351 nan 8.380 nan 0.000 0.566 1128 S N -0.535 115.156 115.700 -0.016 0.000 2.399 1128 S HA -0.100 4.372 4.470 0.004 0.000 0.231 1128 S C 1.635 176.231 174.600 -0.006 0.000 1.022 1128 S CA 1.082 59.276 58.200 -0.010 0.000 0.983 1128 S CB -0.088 63.107 63.200 -0.008 0.000 0.803 1128 S HN 0.348 nan 8.310 nan 0.000 0.480 1129 L N 1.968 123.185 121.223 -0.009 0.000 2.095 1129 L HA 0.184 4.527 4.340 0.004 0.000 0.204 1129 L C 2.546 179.410 176.870 -0.009 0.000 1.080 1129 L CA 1.923 56.758 54.840 -0.007 0.000 0.759 1129 L CB -0.964 41.088 42.059 -0.011 0.000 0.914 1129 L HN 0.434 nan 8.230 nan 0.000 0.439 1130 E N -0.271 119.919 120.200 -0.017 0.000 2.085 1130 E HA -0.263 4.090 4.350 0.004 0.000 0.194 1130 E C 2.214 178.821 176.600 0.011 0.000 0.994 1130 E CA 1.993 58.384 56.400 -0.016 0.000 0.801 1130 E CB -0.219 29.462 29.700 -0.032 0.000 0.743 1130 E HN 0.616 nan 8.360 nan 0.000 0.453 1131 I N 1.186 121.757 120.570 0.002 0.000 2.179 1131 I HA -0.302 3.870 4.170 0.004 0.000 0.242 1131 I C 2.616 178.768 176.117 0.059 0.000 1.088 1131 I CA 1.746 63.059 61.300 0.022 0.000 1.357 1131 I CB -0.336 37.662 38.000 -0.003 0.000 1.051 1131 I HN 0.153 nan 8.210 nan 0.000 0.409 1132 K N 1.482 121.901 120.400 0.032 0.000 2.155 1132 K HA -0.106 4.216 4.320 0.004 0.000 0.203 1132 K C 2.004 178.622 176.600 0.030 0.000 1.052 1132 K CA 1.273 57.578 56.287 0.029 0.000 0.948 1132 K CB -0.364 32.147 32.500 0.018 0.000 0.728 1132 K HN 0.266 nan 8.250 nan 0.000 0.448 1133 L N 0.589 121.825 121.223 0.021 0.000 2.017 1133 L HA -0.167 4.175 4.340 0.004 0.000 0.208 1133 L C 2.859 179.738 176.870 0.015 0.000 1.073 1133 L CA 1.857 56.693 54.840 -0.007 0.000 0.745 1133 L CB -0.669 41.356 42.059 -0.056 0.000 0.894 1133 L HN 0.413 nan 8.230 nan 0.000 0.432 1134 H N 0.022 119.069 119.070 -0.039 0.000 2.321 1134 H HA -0.167 4.391 4.556 0.004 0.000 0.300 1134 H C 2.459 177.775 175.328 -0.019 0.000 1.087 1134 H CA 1.977 58.008 56.048 -0.028 0.000 1.319 1134 H CB 0.059 29.806 29.762 -0.025 0.000 1.379 1134 H HN 0.349 nan 8.280 nan 0.000 0.501 1135 S N -1.166 114.582 115.700 0.080 0.000 2.355 1135 S HA -0.175 4.297 4.470 0.004 0.000 0.222 1135 S C 2.183 176.756 174.600 -0.044 0.000 1.031 1135 S CA 1.477 59.689 58.200 0.020 0.000 0.993 1135 S CB -0.801 62.438 63.200 0.065 0.000 0.859 1135 S HN 0.500 nan 8.310 nan 0.000 0.453 1136 T N 2.982 117.523 114.554 -0.021 0.000 2.652 1136 T HA 0.033 4.386 4.350 0.004 0.000 0.267 1136 T C 1.798 176.469 174.700 -0.048 0.000 1.039 1136 T CA 1.745 63.833 62.100 -0.020 0.000 1.153 1136 T CB -0.582 68.296 68.868 0.016 0.000 0.863 1136 T HN 0.384 nan 8.240 nan 0.000 0.428 1137 I N 1.139 121.678 120.570 -0.052 0.000 2.179 1137 I HA -0.114 4.059 4.170 0.004 0.000 0.242 1137 I C 2.919 178.947 176.117 -0.149 0.000 1.088 1137 I CA 1.323 62.591 61.300 -0.053 0.000 1.357 1137 I CB -0.785 37.205 38.000 -0.016 0.000 1.051 1137 I HN 0.334 nan 8.210 nan 0.000 0.409 1138 G N -0.056 108.616 108.800 -0.213 0.000 2.469 1138 G HA2 -0.251 3.711 3.960 0.004 0.000 0.219 1138 G HA3 -0.251 3.711 3.960 0.004 0.000 0.219 1138 G C 1.759 176.558 174.900 -0.169 0.000 1.150 1138 G CA 1.185 46.148 45.100 -0.228 0.000 0.763 1138 G HN 0.385 nan 8.290 nan 0.000 0.561 1139 S N -0.232 115.385 115.700 -0.138 0.000 2.395 1139 S HA -0.036 4.437 4.470 0.004 0.000 0.225 1139 S C 2.480 176.992 174.600 -0.146 0.000 1.027 1139 S CA 0.908 59.042 58.200 -0.110 0.000 0.965 1139 S CB -0.098 63.061 63.200 -0.069 0.000 0.812 1139 S HN 0.178 nan 8.310 nan 0.000 0.482 1140 V N 1.993 121.792 119.914 -0.192 0.000 2.427 1140 V HA -0.126 3.997 4.120 0.004 0.000 0.248 1140 V C 2.494 178.306 176.094 -0.471 0.000 1.051 1140 V CA 1.673 63.803 62.300 -0.283 0.000 1.048 1140 V CB -1.000 30.653 31.823 -0.283 0.000 0.666 1140 V HN 0.540 nan 8.190 nan 0.000 0.456 1141 A N -0.762 121.735 122.820 -0.537 0.000 2.123 1141 A HA -0.091 4.231 4.320 0.004 0.000 0.214 1141 A C 2.231 179.684 177.584 -0.220 0.000 1.152 1141 A CA 1.244 52.943 52.037 -0.564 0.000 0.728 1141 A CB -0.342 18.413 19.000 -0.409 0.000 0.814 1141 A HN 0.506 nan 8.150 nan 0.000 0.464 1142 K N 0.030 120.333 120.400 -0.162 0.000 2.001 1142 K HA -0.186 4.136 4.320 0.004 0.000 0.214 1142 K C 1.049 177.622 176.600 -0.045 0.000 1.050 1142 K CA 1.813 58.050 56.287 -0.083 0.000 0.934 1142 K CB -0.027 32.431 32.500 -0.070 0.000 0.718 1142 K HN 0.332 nan 8.250 nan 0.000 0.443 1143 E N -0.275 119.898 120.200 -0.045 0.000 2.481 1143 E HA 0.034 4.386 4.350 0.004 0.000 0.198 1143 E C 0.246 176.852 176.600 0.009 0.000 1.027 1143 E CA 0.239 56.629 56.400 -0.017 0.000 0.900 1143 E CB 0.578 30.268 29.700 -0.018 0.000 0.993 1143 E HN 0.267 nan 8.360 nan 0.000 0.482 1144 K N 1.322 121.737 120.400 0.025 0.000 2.107 1144 K HA 0.194 4.516 4.320 0.004 0.000 0.251 1144 K C 0.370 177.083 176.600 0.188 0.000 1.012 1144 K CA -0.513 55.858 56.287 0.139 0.000 0.920 1144 K CB 0.017 32.624 32.500 0.179 0.000 1.033 1144 K HN -0.127 nan 8.250 nan 0.000 0.478 1145 N N 0.993 119.795 118.700 0.171 0.000 3.259 1145 N HA 0.187 4.929 4.740 0.004 0.000 0.308 1145 N C -1.820 173.476 175.510 -0.356 0.000 1.334 1145 N CA 0.102 53.085 53.050 -0.111 0.000 1.202 1145 N CB -1.000 37.380 38.487 -0.179 0.000 1.485 1145 N HN 0.567 nan 8.380 nan 0.000 0.549 1146 Y N -1.796 118.561 120.300 0.095 0.000 2.544 1146 Y HA 0.351 4.904 4.550 0.004 0.000 0.342 1146 Y C 0.286 176.246 175.900 0.101 0.000 1.062 1146 Y CA -0.956 57.242 58.100 0.163 0.000 1.023 1146 Y CB 1.879 40.563 38.460 0.374 0.000 1.308 1146 Y HN -0.154 nan 8.280 nan 0.000 0.457 1147 T N 3.277 117.978 114.554 0.245 0.000 2.885 1147 T HA 0.601 4.953 4.350 0.004 0.000 0.285 1147 T C -1.011 173.800 174.700 0.185 0.000 1.019 1147 T CA -0.620 61.577 62.100 0.162 0.000 1.010 1147 T CB 0.415 69.333 68.868 0.084 0.000 1.022 1147 T HN 0.347 nan 8.240 nan 0.000 0.466 1148 I N 4.959 125.610 120.570 0.135 0.000 2.337 1148 I HA 0.263 4.436 4.170 0.004 0.000 0.291 1148 I C 0.679 176.851 176.117 0.093 0.000 1.046 1148 I CA -0.834 60.540 61.300 0.123 0.000 1.324 1148 I CB 0.310 38.360 38.000 0.084 0.000 1.409 1148 I HN 0.581 nan 8.210 nan 0.000 0.494 1149 N N 6.466 125.223 118.700 0.095 0.000 2.807 1149 N HA 0.051 4.793 4.740 0.004 0.000 0.259 1149 N C 1.139 176.685 175.510 0.060 0.000 1.149 1149 N CA 0.014 53.107 53.050 0.072 0.000 1.042 1149 N CB -0.185 38.346 38.487 0.073 0.000 1.367 1149 N HN 0.538 nan 8.380 nan 0.000 0.516 1150 Y N 0.662 120.996 120.300 0.056 0.000 2.446 1150 Y HA -0.200 4.352 4.550 0.004 0.000 0.287 1150 Y C 2.150 178.072 175.900 0.037 0.000 1.159 1150 Y CA 2.100 60.230 58.100 0.051 0.000 1.297 1150 Y CB -1.342 37.151 38.460 0.055 0.000 0.974 1150 Y HN 0.710 nan 8.280 nan 0.000 0.557 1151 E N 0.064 120.284 120.200 0.034 0.000 2.017 1151 E HA -0.193 4.159 4.350 0.004 0.000 0.193 1151 E C 1.853 178.467 176.600 0.023 0.000 0.997 1151 E CA 2.273 58.688 56.400 0.025 0.000 0.804 1151 E CB -1.556 28.158 29.700 0.023 0.000 0.757 1151 E HN 1.007 nan 8.360 nan 0.000 0.448 1152 T N -2.076 112.495 114.554 0.029 0.000 3.206 1152 T HA 0.206 4.558 4.350 0.004 0.000 0.253 1152 T C 0.711 175.428 174.700 0.027 0.000 1.042 1152 T CA 0.299 62.415 62.100 0.027 0.000 0.931 1152 T CB -0.491 68.396 68.868 0.030 0.000 1.029 1152 T HN 0.341 nan 8.240 nan 0.000 0.564 1153 N N 1.485 120.202 118.700 0.028 0.000 2.691 1153 N HA -0.175 4.567 4.740 0.004 0.000 0.277 1153 N C -0.683 174.845 175.510 0.031 0.000 1.029 1153 N CA 1.110 54.175 53.050 0.024 0.000 0.798 1153 N CB -1.321 37.166 38.487 -0.001 0.000 0.922 1153 N HN 0.671 nan 8.380 nan 0.000 0.562 1154 T N -0.182 114.410 114.554 0.062 0.000 2.900 1154 T HA 0.624 4.976 4.350 0.004 0.000 0.303 1154 T C -0.835 173.949 174.700 0.140 0.000 1.142 1154 T CA -0.560 61.594 62.100 0.090 0.000 1.007 1154 T CB 1.143 70.059 68.868 0.079 0.000 1.156 1154 T HN -0.005 nan 8.240 nan 0.000 0.490 1155 V N 4.642 124.674 119.914 0.196 0.000 2.439 1155 V HA 0.525 4.647 4.120 0.004 0.000 0.282 1155 V C 0.018 176.264 176.094 0.254 0.000 1.039 1155 V CA -0.591 61.847 62.300 0.231 0.000 0.913 1155 V CB 1.239 33.168 31.823 0.178 0.000 0.983 1155 V HN 0.898 nan 8.190 nan 0.000 0.460 1156 E N 3.692 124.066 120.200 0.290 0.000 2.238 1156 E HA 0.408 4.760 4.350 0.004 0.000 0.267 1156 E C -1.380 175.448 176.600 0.380 0.000 0.887 1156 E CA -0.981 55.595 56.400 0.292 0.000 0.769 1156 E CB 2.055 31.862 29.700 0.178 0.000 1.187 1156 E HN 0.518 nan 8.360 nan 0.000 0.416 1157 Y N 2.256 122.663 120.300 0.180 0.000 2.526 1157 Y HA 0.031 4.583 4.550 0.004 0.000 0.330 1157 Y C 0.123 175.964 175.900 -0.097 0.000 1.156 1157 Y CA 0.313 58.363 58.100 -0.085 0.000 1.419 1157 Y CB 0.466 38.878 38.460 -0.080 0.000 1.250 1157 Y HN 0.499 nan 8.280 nan 0.000 0.540 1158 E N 0.000 119.766 120.200 -0.723 0.000 2.725 1158 E HA 0.000 4.352 4.350 0.004 0.000 0.291 1158 E CA 0.000 56.059 56.400 -0.568 0.000 0.976 1158 E CB 0.000 29.500 29.700 -0.334 0.000 0.812 1158 E HN 0.000 nan 8.360 nan 0.000 0.440