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 3kr7_1_A DATA FIRST_RESID 952 DATA SEQUENCE GTILIDLSPD DKEFQSVEEE MQSTVREHRD GGHAGGIFNR YNILKIQKVC DATA SEQUENCE NKKLWERYTH RRKEVSEENH NHANERMLFH GSPFVNAIIH KGFDERHAYI DATA SEQUENCE GGMFGAGIYF AENSSKSNQY VYGIGGGTGC PVHKDRSCYI CHRQLLFCRV DATA SEQUENCE TLGKSFLQFS AMXMAHSPPG HHSVTGRPSV NGLALAEYVI YRGEQAYPEY DATA SEQUENCE LITYQIMRPE 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 952 G HA2 0.000 nan 3.960 nan 0.000 0.244 952 G HA3 0.000 3.979 3.960 0.031 0.000 0.244 952 G C 0.000 174.949 174.900 0.081 0.000 0.946 952 G CA 0.000 45.148 45.100 0.080 0.000 0.502 953 T N 2.166 116.783 114.554 0.106 0.000 2.799 953 T HA 0.623 4.991 4.350 0.031 0.000 0.286 953 T C 0.039 174.767 174.700 0.046 0.000 0.973 953 T CA -0.121 62.003 62.100 0.041 0.000 1.035 953 T CB 1.511 70.327 68.868 -0.086 0.000 0.932 953 T HN 0.589 nan 8.240 nan 0.000 0.469 954 I N 1.012 121.591 120.570 0.014 0.000 2.740 954 I HA 0.702 4.890 4.170 0.031 0.000 0.303 954 I C -1.467 174.643 176.117 -0.012 0.000 1.044 954 I CA -1.372 59.937 61.300 0.016 0.000 1.064 954 I CB 1.644 39.656 38.000 0.021 0.000 1.249 954 I HN 0.442 nan 8.210 nan 0.000 0.433 955 L N 6.221 127.445 121.223 0.000 0.000 2.305 955 L HA 0.523 4.881 4.340 0.031 0.000 0.284 955 L C -0.730 176.150 176.870 0.018 0.000 1.013 955 L CA -0.744 54.094 54.840 -0.003 0.000 0.819 955 L CB 1.722 43.783 42.059 0.004 0.000 1.227 955 L HN 0.486 nan 8.230 nan 0.000 0.417 956 I N 2.240 122.822 120.570 0.020 0.000 2.330 956 I HA 0.209 4.397 4.170 0.031 0.000 0.289 956 I C 0.011 176.168 176.117 0.067 0.000 1.001 956 I CA -0.386 60.935 61.300 0.035 0.000 1.193 956 I CB 1.357 39.371 38.000 0.023 0.000 1.345 956 I HN 0.507 nan 8.210 nan 0.000 0.461 957 D N 6.564 127.008 120.400 0.072 0.000 2.458 957 D HA 0.224 4.882 4.640 0.031 0.000 0.243 957 D C -0.282 176.092 176.300 0.123 0.000 1.146 957 D CA 0.268 54.328 54.000 0.101 0.000 0.877 957 D CB 0.790 41.638 40.800 0.080 0.000 1.176 957 D HN 0.316 nan 8.370 nan 0.000 0.461 958 L N 2.130 123.472 121.223 0.198 0.000 2.325 958 L HA 0.243 4.602 4.340 0.031 0.000 0.279 958 L C 0.792 177.767 176.870 0.174 0.000 1.054 958 L CA -0.781 54.196 54.840 0.228 0.000 0.804 958 L CB 1.573 43.838 42.059 0.343 0.000 1.200 958 L HN 0.280 nan 8.230 nan 0.000 0.436 959 S N 3.025 118.746 115.700 0.035 0.000 2.548 959 S HA 0.246 4.734 4.470 0.031 0.000 0.277 959 S C -1.562 172.780 174.600 -0.430 0.000 1.315 959 S CA -1.186 56.929 58.200 -0.142 0.000 1.050 959 S CB 1.025 64.172 63.200 -0.089 0.000 0.918 959 S HN 0.403 nan 8.310 nan 0.000 0.497 960 P HA -0.063 nan 4.420 nan 0.000 0.222 960 P C 0.343 177.366 177.300 -0.463 0.000 1.142 960 P CA 1.020 63.391 63.100 -1.215 0.000 0.788 960 P CB 0.032 31.247 31.700 -0.810 0.000 0.767 961 D N -1.316 118.930 120.400 -0.257 0.000 2.347 961 D HA -0.039 4.620 4.640 0.031 0.000 0.213 961 D C 0.512 176.782 176.300 -0.049 0.000 0.985 961 D CA 0.624 54.556 54.000 -0.114 0.000 0.879 961 D CB -0.300 40.451 40.800 -0.082 0.000 0.919 961 D HN 0.192 nan 8.370 nan 0.000 0.526 962 D N 1.469 121.850 120.400 -0.033 0.000 2.351 962 D HA -0.034 4.625 4.640 0.031 0.000 0.251 962 D C 1.467 177.817 176.300 0.085 0.000 1.137 962 D CA -0.167 53.857 54.000 0.040 0.000 0.879 962 D CB 1.181 42.025 40.800 0.074 0.000 1.181 962 D HN 0.037 nan 8.370 nan 0.000 0.448 963 K N 3.076 123.516 120.400 0.068 0.000 2.211 963 K HA -0.219 4.120 4.320 0.031 0.000 0.204 963 K C 1.427 178.080 176.600 0.088 0.000 1.047 963 K CA 1.217 57.546 56.287 0.071 0.000 0.935 963 K CB 0.058 32.588 32.500 0.050 0.000 0.728 963 K HN 0.497 nan 8.250 nan 0.000 0.452 964 E N 0.305 120.567 120.200 0.103 0.000 2.072 964 E HA -0.168 4.200 4.350 0.031 0.000 0.190 964 E C 1.808 178.448 176.600 0.067 0.000 0.982 964 E CA 0.687 57.141 56.400 0.091 0.000 0.803 964 E CB -0.163 29.619 29.700 0.137 0.000 0.755 964 E HN 0.410 nan 8.360 nan 0.000 0.453 965 F N 1.792 121.729 119.950 -0.022 0.000 2.102 965 F HA -0.200 4.346 4.527 0.033 0.000 0.298 965 F C 2.192 177.956 175.800 -0.060 0.000 1.105 965 F CA 1.898 59.872 58.000 -0.043 0.000 1.239 965 F CB -0.176 38.819 39.000 -0.008 0.000 0.991 965 F HN 0.030 nan 8.300 nan 0.000 0.474 966 Q N -0.265 119.719 119.800 0.307 0.000 2.119 966 Q HA -0.163 4.195 4.340 0.031 0.000 0.201 966 Q C 2.431 178.457 176.000 0.044 0.000 0.972 966 Q CA 1.935 57.855 55.803 0.195 0.000 0.847 966 Q CB -0.344 28.479 28.738 0.142 0.000 0.903 966 Q HN 0.559 nan 8.270 nan 0.000 0.433 967 S N -0.372 115.333 115.700 0.009 0.000 2.387 967 S HA -0.078 4.411 4.470 0.031 0.000 0.226 967 S C 2.061 176.597 174.600 -0.107 0.000 1.026 967 S CA 0.938 59.124 58.200 -0.022 0.000 0.972 967 S CB -0.450 62.755 63.200 0.008 0.000 0.814 967 S HN 0.134 nan 8.310 nan 0.000 0.477 968 V N 2.422 122.203 119.914 -0.222 0.000 2.358 968 V HA -0.132 4.006 4.120 0.031 0.000 0.246 968 V C 2.817 178.681 176.094 -0.383 0.000 1.047 968 V CA 2.106 64.163 62.300 -0.406 0.000 1.035 968 V CB -0.916 30.542 31.823 -0.608 0.000 0.658 968 V HN 0.644 nan 8.190 nan 0.000 0.452 969 E N 0.386 120.387 120.200 -0.332 0.000 2.085 969 E HA -0.315 4.054 4.350 0.031 0.000 0.194 969 E C 2.143 178.667 176.600 -0.126 0.000 0.994 969 E CA 1.717 57.970 56.400 -0.244 0.000 0.801 969 E CB -0.101 29.517 29.700 -0.135 0.000 0.743 969 E HN 0.593 nan 8.360 nan 0.000 0.453 970 E N 0.772 120.924 120.200 -0.080 0.000 2.110 970 E HA -0.227 4.142 4.350 0.031 0.000 0.193 970 E C 1.820 178.401 176.600 -0.030 0.000 0.988 970 E CA 1.606 57.988 56.400 -0.030 0.000 0.804 970 E CB -0.159 29.540 29.700 -0.003 0.000 0.745 970 E HN 0.280 nan 8.360 nan 0.000 0.458 971 E N -0.669 119.487 120.200 -0.073 0.000 2.106 971 E HA -0.135 4.233 4.350 0.031 0.000 0.192 971 E C 1.883 178.502 176.600 0.031 0.000 0.984 971 E CA 1.236 57.619 56.400 -0.027 0.000 0.806 971 E CB -0.147 29.457 29.700 -0.159 0.000 0.750 971 E HN 0.231 nan 8.360 nan 0.000 0.458 972 M N 0.195 119.742 119.600 -0.087 0.000 2.065 972 M HA -0.189 4.309 4.480 0.031 0.000 0.259 972 M C 2.119 178.419 176.300 -0.001 0.000 1.071 972 M CA 1.688 56.854 55.300 -0.223 0.000 1.109 972 M CB -0.907 31.495 32.600 -0.329 0.000 1.313 972 M HN 0.211 nan 8.290 nan 0.000 0.408 973 Q N -0.274 119.555 119.800 0.048 0.000 2.079 973 Q HA -0.080 4.278 4.340 0.031 0.000 0.200 973 Q C 2.071 178.089 176.000 0.030 0.000 0.974 973 Q CA 1.969 57.819 55.803 0.078 0.000 0.840 973 Q CB -0.680 28.087 28.738 0.048 0.000 0.898 973 Q HN 0.678 nan 8.270 nan 0.000 0.430 974 S N 0.126 115.843 115.700 0.028 0.000 2.515 974 S HA -0.048 4.440 4.470 0.031 0.000 0.231 974 S C 1.683 176.308 174.600 0.040 0.000 0.987 974 S CA 1.162 59.379 58.200 0.029 0.000 0.936 974 S CB -0.321 62.901 63.200 0.036 0.000 0.766 974 S HN 0.415 nan 8.310 nan 0.000 0.528 975 T N -0.699 113.886 114.554 0.053 0.000 3.176 975 T HA 0.415 4.784 4.350 0.031 0.000 0.263 975 T C 0.191 174.924 174.700 0.054 0.000 1.021 975 T CA -0.451 61.693 62.100 0.074 0.000 0.905 975 T CB -0.253 68.703 68.868 0.147 0.000 1.057 975 T HN 0.104 nan 8.240 nan 0.000 0.558 976 V N 3.527 123.458 119.914 0.029 0.000 2.585 976 V HA 0.374 4.513 4.120 0.031 0.000 0.296 976 V C 0.661 176.727 176.094 -0.046 0.000 1.035 976 V CA -0.324 61.977 62.300 0.002 0.000 1.084 976 V CB -0.049 31.712 31.823 -0.105 0.000 0.953 976 V HN 0.737 nan 8.190 nan 0.000 0.483 977 R N 3.182 123.641 120.500 -0.068 0.000 2.905 977 R HA 0.657 5.015 4.340 0.031 0.000 0.260 977 R C -0.757 175.398 176.300 -0.243 0.000 1.086 977 R CA -1.022 54.982 56.100 -0.161 0.000 0.978 977 R CB 1.740 31.931 30.300 -0.182 0.000 1.215 977 R HN 0.552 nan 8.270 nan 0.000 0.480 978 E N 1.143 121.202 120.200 -0.234 0.000 2.366 978 E HA 0.128 4.496 4.350 0.031 0.000 0.266 978 E C -0.582 175.823 176.600 -0.324 0.000 1.051 978 E CA -0.200 56.079 56.400 -0.201 0.000 0.884 978 E CB 0.661 30.284 29.700 -0.129 0.000 1.006 978 E HN 0.356 nan 8.360 nan 0.000 0.417 979 H N 1.485 120.512 119.070 -0.072 0.000 2.529 979 H HA 0.232 4.806 4.556 0.029 0.000 0.348 979 H C 0.574 175.898 175.328 -0.007 0.000 1.152 979 H CA -0.540 55.495 56.048 -0.022 0.000 1.202 979 H CB 1.548 31.306 29.762 -0.008 0.000 1.562 979 H HN 0.428 nan 8.280 nan 0.000 0.515 980 R N 0.468 121.023 120.500 0.092 0.000 2.285 980 R HA -0.094 4.264 4.340 0.031 0.000 0.213 980 R C 0.668 177.004 176.300 0.059 0.000 1.068 980 R CA 1.153 57.286 56.100 0.054 0.000 1.004 980 R CB 0.077 30.404 30.300 0.045 0.000 0.873 980 R HN 0.580 nan 8.270 nan 0.000 0.467 981 D N -0.554 119.899 120.400 0.089 0.000 2.336 981 D HA 0.012 4.671 4.640 0.031 0.000 0.229 981 D C 1.062 177.414 176.300 0.086 0.000 1.061 981 D CA 0.627 54.670 54.000 0.073 0.000 0.875 981 D CB -0.032 40.822 40.800 0.090 0.000 0.904 981 D HN 0.182 nan 8.370 nan 0.000 0.525 982 G N -0.260 108.585 108.800 0.075 0.000 2.187 982 G HA2 -0.159 3.820 3.960 0.031 0.000 0.261 982 G HA3 -0.159 3.820 3.960 0.031 0.000 0.261 982 G C 1.138 176.084 174.900 0.076 0.000 1.000 982 G CA 0.517 45.654 45.100 0.062 0.000 0.718 982 G HN 1.433 nan 8.290 nan 0.000 0.519 983 G N -1.930 106.924 108.800 0.091 0.000 2.179 983 G HA2 -0.204 3.774 3.960 0.031 0.000 0.220 983 G HA3 -0.204 3.774 3.960 0.031 0.000 0.220 983 G C 0.673 175.621 174.900 0.080 0.000 0.990 983 G CA 1.402 46.551 45.100 0.081 0.000 0.646 983 G HN 1.561 nan 8.290 nan 0.000 0.517 984 H N 0.729 119.803 119.070 0.007 0.000 2.289 984 H HA 0.104 4.678 4.556 0.030 0.000 0.296 984 H C 2.754 178.065 175.328 -0.028 0.000 1.091 984 H CA 3.484 59.527 56.048 -0.009 0.000 1.274 984 H CB -0.137 29.618 29.762 -0.012 0.000 1.364 984 H HN 0.642 nan 8.280 nan 0.000 0.490 985 A N -0.868 121.960 122.820 0.012 0.000 1.872 985 A HA 0.070 4.408 4.320 0.031 0.000 0.214 985 A C 2.510 180.034 177.584 -0.100 0.000 1.187 985 A CA 1.367 53.351 52.037 -0.089 0.000 0.614 985 A CB -0.873 18.055 19.000 -0.120 0.000 0.826 985 A HN 0.584 nan 8.150 nan 0.000 0.442 986 G N -2.171 106.601 108.800 -0.047 0.000 2.939 986 G HA2 0.477 4.456 3.960 0.031 0.000 0.216 986 G HA3 0.477 4.456 3.960 0.031 0.000 0.216 986 G C 0.787 175.770 174.900 0.139 0.000 1.125 986 G CA 0.628 45.747 45.100 0.031 0.000 0.766 986 G HN 1.696 nan 8.290 nan 0.000 0.541 987 G N -0.370 108.497 108.800 0.111 0.000 2.663 987 G HA2 -0.110 3.868 3.960 0.031 0.000 0.686 987 G HA3 -0.110 3.868 3.960 0.031 0.000 0.686 987 G C -0.659 174.423 174.900 0.303 0.000 1.288 987 G CA -0.644 44.541 45.100 0.143 0.000 0.836 987 G HN 0.464 nan 8.290 nan 0.000 0.584 988 I N 1.402 122.141 120.570 0.281 0.000 2.304 988 I HA 0.678 4.866 4.170 0.031 0.000 0.291 988 I C 0.272 176.653 176.117 0.441 0.000 1.018 988 I CA -0.347 61.108 61.300 0.259 0.000 1.260 988 I CB 0.397 38.519 38.000 0.202 0.000 1.390 988 I HN 0.699 nan 8.210 nan 0.000 0.475 989 F N 4.232 124.241 119.950 0.098 0.000 2.725 989 F HA 0.444 4.988 4.527 0.029 0.000 0.309 989 F C -0.539 175.238 175.800 -0.038 0.000 1.132 989 F CA -0.996 57.036 58.000 0.053 0.000 0.957 989 F CB 0.802 39.843 39.000 0.068 0.000 1.286 989 F HN 0.142 nan 8.300 nan 0.000 0.440 990 N N 0.768 119.457 118.700 -0.019 0.000 2.227 990 N HA 0.161 4.920 4.740 0.031 0.000 0.196 990 N C -0.568 174.892 175.510 -0.083 0.000 1.142 990 N CA 0.101 53.078 53.050 -0.123 0.000 0.887 990 N CB 0.655 39.098 38.487 -0.073 0.000 1.022 990 N HN 0.802 nan 8.380 nan 0.000 0.500 991 R N -1.168 119.336 120.500 0.007 0.000 2.728 991 R HA 0.336 4.694 4.340 0.031 0.000 0.274 991 R C -1.757 174.421 176.300 -0.204 0.000 1.030 991 R CA -0.716 55.283 56.100 -0.168 0.000 0.876 991 R CB 0.553 30.818 30.300 -0.058 0.000 1.259 991 R HN -0.242 nan 8.270 nan 0.000 0.468 992 Y N -0.102 120.242 120.300 0.073 0.000 2.496 992 Y HA 0.398 4.966 4.550 0.030 0.000 0.331 992 Y C 0.114 176.039 175.900 0.041 0.000 1.140 992 Y CA -1.196 56.920 58.100 0.027 0.000 1.166 992 Y CB 1.309 39.724 38.460 -0.076 0.000 1.249 992 Y HN 0.597 nan 8.280 nan 0.000 0.479 993 N N 2.095 120.934 118.700 0.231 0.000 2.462 993 N HA 0.214 4.973 4.740 0.031 0.000 0.242 993 N C -1.345 174.254 175.510 0.148 0.000 1.010 993 N CA -0.237 52.902 53.050 0.149 0.000 0.939 993 N CB 0.143 38.692 38.487 0.103 0.000 1.127 993 N HN 0.439 nan 8.380 nan 0.000 0.509 994 I N 4.908 125.554 120.570 0.127 0.000 2.396 994 I HA 0.056 4.244 4.170 0.031 0.000 0.289 994 I C 1.310 177.492 176.117 0.108 0.000 1.056 994 I CA 0.041 61.394 61.300 0.089 0.000 1.365 994 I CB 0.823 38.845 38.000 0.036 0.000 1.407 994 I HN 0.579 nan 8.210 nan 0.000 0.509 995 L N 5.163 126.417 121.223 0.052 0.000 2.470 995 L HA 0.239 4.598 4.340 0.031 0.000 0.219 995 L C 0.775 177.700 176.870 0.091 0.000 1.071 995 L CA 0.385 55.236 54.840 0.017 0.000 0.850 995 L CB 0.177 42.138 42.059 -0.163 0.000 1.040 995 L HN 0.554 nan 8.230 nan 0.000 0.475 996 K N 0.502 120.966 120.400 0.106 0.000 2.572 996 K HA 0.479 4.818 4.320 0.031 0.000 0.263 996 K C -1.853 174.803 176.600 0.093 0.000 0.932 996 K CA -0.459 55.923 56.287 0.159 0.000 0.838 996 K CB 2.203 34.762 32.500 0.097 0.000 1.366 996 K HN -0.122 nan 8.250 nan 0.000 0.425 997 I N 3.616 124.271 120.570 0.141 0.000 2.447 997 I HA 0.276 4.464 4.170 0.031 0.000 0.287 997 I C -0.869 175.342 176.117 0.157 0.000 1.023 997 I CA -0.735 60.579 61.300 0.023 0.000 1.083 997 I CB 2.112 39.925 38.000 -0.310 0.000 1.245 997 I HN 0.489 nan 8.210 nan 0.000 0.434 998 Q N 5.082 124.971 119.800 0.149 0.000 2.333 998 Q HA 0.379 4.738 4.340 0.031 0.000 0.267 998 Q C -0.689 175.395 176.000 0.140 0.000 1.012 998 Q CA -0.920 54.964 55.803 0.135 0.000 0.824 998 Q CB 3.106 31.892 28.738 0.079 0.000 1.290 998 Q HN 0.381 nan 8.270 nan 0.000 0.449 999 K N 1.853 122.313 120.400 0.099 0.000 2.339 999 K HA 0.237 4.576 4.320 0.031 0.000 0.286 999 K C -0.951 175.598 176.600 -0.085 0.000 1.050 999 K CA -0.273 55.982 56.287 -0.053 0.000 0.956 999 K CB 0.614 33.089 32.500 -0.041 0.000 0.990 999 K HN 0.349 nan 8.250 nan 0.000 0.475 1000 V N 5.640 125.464 119.914 -0.150 0.000 2.406 1000 V HA 0.158 4.296 4.120 0.031 0.000 0.272 1000 V C -0.314 175.752 176.094 -0.047 0.000 1.043 1000 V CA -0.821 61.399 62.300 -0.134 0.000 0.915 1000 V CB 0.762 32.439 31.823 -0.244 0.000 0.988 1000 V HN 0.892 nan 8.190 nan 0.000 0.466 1001 C N 6.733 126.022 119.300 -0.018 0.000 2.346 1001 C HA 0.692 5.170 4.460 0.031 0.000 0.326 1001 C C -0.541 174.488 174.990 0.066 0.000 1.224 1001 C CA -0.412 58.621 59.018 0.026 0.000 1.408 1001 C CB 0.176 27.895 27.740 -0.034 0.000 2.089 1001 C HN 0.934 nan 8.230 nan 0.000 0.456 1002 N N 4.782 123.580 118.700 0.163 0.000 2.655 1002 N HA 0.143 4.902 4.740 0.031 0.000 0.277 1002 N C 0.205 175.847 175.510 0.221 0.000 1.177 1002 N CA -0.253 52.896 53.050 0.166 0.000 0.882 1002 N CB 1.357 39.935 38.487 0.152 0.000 1.481 1002 N HN 0.890 nan 8.380 nan 0.000 0.547 1003 K N 2.774 123.261 120.400 0.144 0.000 2.063 1003 K HA -0.134 4.204 4.320 0.031 0.000 0.208 1003 K C 1.589 178.302 176.600 0.189 0.000 1.048 1003 K CA 1.367 57.748 56.287 0.157 0.000 0.928 1003 K CB 0.206 32.763 32.500 0.096 0.000 0.713 1003 K HN 0.473 nan 8.250 nan 0.000 0.442 1004 K N 0.716 121.204 120.400 0.148 0.000 2.026 1004 K HA -0.116 4.222 4.320 0.031 0.000 0.208 1004 K C 2.129 178.827 176.600 0.162 0.000 1.048 1004 K CA 1.285 57.647 56.287 0.124 0.000 0.929 1004 K CB -0.093 32.460 32.500 0.089 0.000 0.713 1004 K HN 0.146 nan 8.250 nan 0.000 0.439 1005 L N 0.063 121.423 121.223 0.228 0.000 2.083 1005 L HA -0.189 4.169 4.340 0.031 0.000 0.209 1005 L C 2.507 179.627 176.870 0.416 0.000 1.083 1005 L CA 1.172 56.195 54.840 0.306 0.000 0.752 1005 L CB -0.556 41.691 42.059 0.313 0.000 0.899 1005 L HN 0.520 nan 8.230 nan 0.000 0.433 1006 W N 1.648 123.048 121.300 0.167 0.000 2.379 1006 W HA -0.193 4.476 4.660 0.016 0.000 0.307 1006 W C 2.041 178.574 176.519 0.024 0.000 1.200 1006 W CA 1.550 58.831 57.345 -0.107 0.000 1.297 1006 W CB 0.037 29.305 29.460 -0.321 0.000 1.140 1006 W HN 0.212 nan 8.180 nan 0.000 0.507 1007 E N -0.021 120.184 120.200 0.008 0.000 2.150 1007 E HA -0.258 4.111 4.350 0.031 0.000 0.193 1007 E C 2.233 178.781 176.600 -0.088 0.000 0.985 1007 E CA 1.177 57.522 56.400 -0.092 0.000 0.814 1007 E CB -0.363 29.347 29.700 0.018 0.000 0.752 1007 E HN 0.258 nan 8.360 nan 0.000 0.466 1008 R N 0.278 120.771 120.500 -0.011 0.000 2.081 1008 R HA -0.208 4.150 4.340 0.031 0.000 0.235 1008 R C 2.212 178.506 176.300 -0.011 0.000 1.131 1008 R CA 1.404 57.508 56.100 0.007 0.000 0.960 1008 R CB -0.372 29.971 30.300 0.071 0.000 0.856 1008 R HN 0.254 nan 8.270 nan 0.000 0.436 1009 Y N 1.549 121.759 120.300 -0.151 0.000 2.114 1009 Y HA -0.232 4.322 4.550 0.007 0.000 0.284 1009 Y C 2.582 178.248 175.900 -0.390 0.000 1.143 1009 Y CA 2.559 60.511 58.100 -0.246 0.000 1.135 1009 Y CB -0.422 37.865 38.460 -0.287 0.000 0.980 1009 Y HN 0.295 nan 8.280 nan 0.000 0.499 1010 T N -2.309 111.823 114.554 -0.703 0.000 2.915 1010 T HA -0.235 4.133 4.350 0.031 0.000 0.269 1010 T C 1.938 176.380 174.700 -0.428 0.000 1.071 1010 T CA 1.576 63.251 62.100 -0.708 0.000 1.132 1010 T CB -0.809 67.656 68.868 -0.672 0.000 0.878 1010 T HN 0.615 nan 8.240 nan 0.000 0.479 1011 H N 1.491 120.346 119.070 -0.359 0.000 2.326 1011 H HA 0.045 4.620 4.556 0.032 0.000 0.301 1011 H C 2.575 177.751 175.328 -0.254 0.000 1.081 1011 H CA 1.813 57.715 56.048 -0.243 0.000 1.334 1011 H CB -0.085 29.580 29.762 -0.162 0.000 1.385 1011 H HN 0.292 nan 8.280 nan 0.000 0.504 1012 R N 1.292 121.694 120.500 -0.165 0.000 2.115 1012 R HA -0.063 4.295 4.340 0.031 0.000 0.230 1012 R C 2.644 178.724 176.300 -0.367 0.000 1.111 1012 R CA 1.409 57.383 56.100 -0.209 0.000 0.976 1012 R CB -0.560 29.657 30.300 -0.139 0.000 0.870 1012 R HN 0.287 nan 8.270 nan 0.000 0.445 1013 R N 0.270 120.450 120.500 -0.533 0.000 2.081 1013 R HA -0.120 4.238 4.340 0.031 0.000 0.235 1013 R C 2.055 178.110 176.300 -0.408 0.000 1.131 1013 R CA 1.905 57.667 56.100 -0.563 0.000 0.960 1013 R CB -0.206 29.631 30.300 -0.771 0.000 0.856 1013 R HN 0.181 nan 8.270 nan 0.000 0.436 1014 K N 0.507 120.679 120.400 -0.379 0.000 2.057 1014 K HA -0.168 4.170 4.320 0.031 0.000 0.207 1014 K C 1.721 178.148 176.600 -0.288 0.000 1.049 1014 K CA 1.783 57.887 56.287 -0.304 0.000 0.931 1014 K CB 0.052 32.374 32.500 -0.296 0.000 0.714 1014 K HN 0.297 nan 8.250 nan 0.000 0.440 1015 E N 0.032 120.039 120.200 -0.322 0.000 2.058 1015 E HA -0.186 4.183 4.350 0.031 0.000 0.194 1015 E C 1.998 178.458 176.600 -0.234 0.000 0.997 1015 E CA 1.570 57.820 56.400 -0.249 0.000 0.801 1015 E CB -0.009 29.561 29.700 -0.215 0.000 0.746 1015 E HN 0.099 nan 8.360 nan 0.000 0.450 1016 V N 0.853 120.574 119.914 -0.321 0.000 2.343 1016 V HA -0.254 3.885 4.120 0.031 0.000 0.247 1016 V C 2.443 178.280 176.094 -0.428 0.000 1.051 1016 V CA 1.839 63.837 62.300 -0.503 0.000 1.036 1016 V CB -0.470 30.981 31.823 -0.621 0.000 0.654 1016 V HN 0.258 nan 8.190 nan 0.000 0.451 1017 S N -0.338 115.164 115.700 -0.330 0.000 2.359 1017 S HA -0.271 4.218 4.470 0.031 0.000 0.224 1017 S C 1.957 176.448 174.600 -0.182 0.000 1.035 1017 S CA 2.047 60.099 58.200 -0.247 0.000 1.018 1017 S CB -0.309 62.770 63.200 -0.201 0.000 0.876 1017 S HN 0.723 nan 8.310 nan 0.000 0.448 1018 E N 0.205 120.307 120.200 -0.163 0.000 2.265 1018 E HA -0.110 4.258 4.350 0.031 0.000 0.196 1018 E C 1.620 178.170 176.600 -0.084 0.000 0.996 1018 E CA 1.024 57.359 56.400 -0.108 0.000 0.832 1018 E CB -0.060 29.577 29.700 -0.105 0.000 0.756 1018 E HN 0.686 nan 8.360 nan 0.000 0.491 1019 E N 0.260 120.405 120.200 -0.091 0.000 2.479 1019 E HA 0.006 4.375 4.350 0.031 0.000 0.193 1019 E C 0.145 176.728 176.600 -0.030 0.000 1.049 1019 E CA -0.018 56.373 56.400 -0.016 0.000 0.870 1019 E CB 0.195 29.960 29.700 0.108 0.000 0.944 1019 E HN -0.023 nan 8.360 nan 0.000 0.492 1020 N N 0.532 119.138 118.700 -0.157 0.000 2.687 1020 N HA -0.039 4.719 4.740 0.031 0.000 0.275 1020 N C -0.974 174.134 175.510 -0.671 0.000 1.789 1020 N CA -0.306 52.523 53.050 -0.368 0.000 0.806 1020 N CB -0.194 38.096 38.487 -0.327 0.000 1.256 1020 N HN 0.153 nan 8.380 nan 0.000 0.500 1021 H N 0.585 119.668 119.070 0.023 0.000 2.445 1021 H HA -0.217 4.353 4.556 0.024 0.000 0.322 1021 H C -0.734 174.606 175.328 0.021 0.000 1.053 1021 H CA 0.940 56.997 56.048 0.015 0.000 1.109 1021 H CB -2.148 27.621 29.762 0.011 0.000 1.546 1021 H HN 0.495 nan 8.280 nan 0.000 0.397 1022 N N -0.246 118.461 118.700 0.011 0.000 2.740 1022 N HA -0.230 4.528 4.740 0.031 0.000 0.248 1022 N C -0.569 174.978 175.510 0.061 0.000 1.062 1022 N CA 1.664 54.719 53.050 0.008 0.000 0.704 1022 N CB -1.339 37.162 38.487 0.023 0.000 0.968 1022 N HN 0.879 nan 8.380 nan 0.000 0.547 1023 H N -1.020 117.969 119.070 -0.135 0.000 3.092 1023 H HA 0.623 5.144 4.556 -0.059 0.000 0.308 1023 H C 0.708 175.926 175.328 -0.183 0.000 1.047 1023 H CA 0.084 56.062 56.048 -0.117 0.000 1.466 1023 H CB 0.587 30.316 29.762 -0.055 0.000 1.597 1023 H HN 0.102 nan 8.280 nan 0.000 0.512 1024 A N 3.786 126.439 122.820 -0.279 0.000 2.019 1024 A HA -0.128 4.210 4.320 0.031 0.000 0.219 1024 A C 1.189 178.454 177.584 -0.532 0.000 1.164 1024 A CA 1.094 52.903 52.037 -0.381 0.000 0.644 1024 A CB -0.467 18.371 19.000 -0.270 0.000 0.805 1024 A HN 0.884 nan 8.150 nan 0.000 0.449 1025 N N -0.461 117.731 118.700 -0.847 0.000 2.708 1025 N HA -0.178 4.580 4.740 0.031 0.000 0.255 1025 N C -0.281 175.025 175.510 -0.339 0.000 1.046 1025 N CA 1.108 53.725 53.050 -0.722 0.000 0.715 1025 N CB -1.591 36.488 38.487 -0.681 0.000 0.895 1025 N HN 0.799 nan 8.380 nan 0.000 0.545 1026 E N 0.921 120.987 120.200 -0.222 0.000 2.289 1026 E HA 0.241 4.609 4.350 0.031 0.000 0.278 1026 E C -0.178 176.326 176.600 -0.160 0.000 1.032 1026 E CA -0.424 55.880 56.400 -0.160 0.000 0.854 1026 E CB 0.486 30.143 29.700 -0.071 0.000 1.046 1026 E HN 0.183 nan 8.360 nan 0.000 0.409 1027 R N 3.532 123.894 120.500 -0.229 0.000 2.892 1027 R HA 0.475 4.834 4.340 0.031 0.000 0.265 1027 R C -0.468 175.658 176.300 -0.289 0.000 1.025 1027 R CA -1.064 54.890 56.100 -0.244 0.000 0.982 1027 R CB 1.166 31.257 30.300 -0.348 0.000 1.185 1027 R HN 0.616 nan 8.270 nan 0.000 0.484 1028 M N 2.556 121.980 119.600 -0.292 0.000 2.149 1028 M HA 0.500 4.998 4.480 0.031 0.000 0.342 1028 M C -0.699 175.359 176.300 -0.405 0.000 1.068 1028 M CA -0.336 54.641 55.300 -0.539 0.000 0.991 1028 M CB 0.680 32.859 32.600 -0.702 0.000 1.596 1028 M HN 0.400 nan 8.290 nan 0.000 0.439 1029 L N 2.276 123.250 121.223 -0.414 0.000 2.424 1029 L HA 0.617 4.976 4.340 0.031 0.000 0.258 1029 L C -0.893 176.007 176.870 0.049 0.000 0.995 1029 L CA -0.731 54.061 54.840 -0.079 0.000 0.821 1029 L CB 2.384 44.462 42.059 0.031 0.000 1.383 1029 L HN 0.376 nan 8.230 nan 0.000 0.410 1030 F N -0.070 120.175 119.950 0.492 0.000 2.382 1030 F HA 0.402 4.956 4.527 0.045 0.000 0.331 1030 F C 0.186 176.259 175.800 0.455 0.000 1.121 1030 F CA -0.019 58.248 58.000 0.445 0.000 1.183 1030 F CB 0.594 39.758 39.000 0.274 0.000 1.207 1030 F HN 0.381 nan 8.300 nan 0.000 0.555 1031 H N 0.033 119.369 119.070 0.443 0.000 2.877 1031 H HA 0.605 5.179 4.556 0.029 0.000 0.347 1031 H C -0.636 174.791 175.328 0.164 0.000 1.042 1031 H CA -0.662 55.498 56.048 0.186 0.000 1.276 1031 H CB 1.452 31.284 29.762 0.118 0.000 1.681 1031 H HN 0.754 nan 8.280 nan 0.000 0.521 1032 G N 2.191 110.773 108.800 -0.364 0.000 2.513 1032 G HA2 0.514 4.492 3.960 0.031 0.000 0.317 1032 G HA3 0.514 4.492 3.960 0.031 0.000 0.317 1032 G C -1.367 173.338 174.900 -0.326 0.000 1.277 1032 G CA -0.379 44.603 45.100 -0.196 0.000 0.955 1032 G HN 0.694 nan 8.290 nan 0.000 0.484 1033 S N 1.839 117.437 115.700 -0.170 0.000 2.578 1033 S HA 0.533 5.022 4.470 0.031 0.000 0.285 1033 S C -2.541 171.917 174.600 -0.237 0.000 1.126 1033 S CA -0.727 57.375 58.200 -0.163 0.000 0.878 1033 S CB 2.093 65.324 63.200 0.052 0.000 1.091 1033 S HN 0.190 nan 8.310 nan 0.000 0.450 1034 P HA 0.158 nan 4.420 nan 0.000 0.234 1034 P C 0.184 177.228 177.300 -0.426 0.000 1.167 1034 P CA 0.703 63.497 63.100 -0.512 0.000 0.763 1034 P CB -0.240 31.041 31.700 -0.697 0.000 0.835 1035 F N -2.130 117.871 119.950 0.086 0.000 2.730 1035 F HA 0.148 4.693 4.527 0.029 0.000 0.295 1035 F C 1.887 177.689 175.800 0.003 0.000 1.143 1035 F CA -0.689 57.368 58.000 0.094 0.000 1.367 1035 F CB -1.212 37.923 39.000 0.224 0.000 0.970 1035 F HN -0.303 nan 8.300 nan 0.000 0.514 1036 V N 0.745 120.712 119.914 0.089 0.000 2.324 1036 V HA -0.343 3.795 4.120 0.031 0.000 0.250 1036 V C 2.223 178.311 176.094 -0.010 0.000 1.060 1036 V CA 2.116 64.421 62.300 0.010 0.000 1.042 1036 V CB -0.315 31.517 31.823 0.015 0.000 0.650 1036 V HN 0.487 nan 8.190 nan 0.000 0.450 1037 N N -0.168 118.572 118.700 0.067 0.000 2.331 1037 N HA -0.042 4.716 4.740 0.031 0.000 0.180 1037 N C 1.839 177.448 175.510 0.165 0.000 1.019 1037 N CA 1.330 54.444 53.050 0.107 0.000 0.881 1037 N CB -0.089 38.477 38.487 0.131 0.000 0.972 1037 N HN 0.514 nan 8.380 nan 0.000 0.435 1038 A N 1.329 124.233 122.820 0.140 0.000 1.929 1038 A HA 0.003 4.341 4.320 0.031 0.000 0.216 1038 A C 2.252 179.821 177.584 -0.024 0.000 1.176 1038 A CA 0.563 52.675 52.037 0.125 0.000 0.628 1038 A CB -0.431 18.681 19.000 0.187 0.000 0.816 1038 A HN 0.123 nan 8.150 nan 0.000 0.444 1039 I N 0.693 121.120 120.570 -0.238 0.000 2.179 1039 I HA -0.266 3.922 4.170 0.031 0.000 0.242 1039 I C 2.467 178.320 176.117 -0.440 0.000 1.088 1039 I CA 1.772 62.730 61.300 -0.571 0.000 1.357 1039 I CB -0.369 37.075 38.000 -0.927 0.000 1.051 1039 I HN 0.568 nan 8.210 nan 0.000 0.409 1040 I N -1.547 118.812 120.570 -0.353 0.000 2.614 1040 I HA -0.237 3.952 4.170 0.031 0.000 0.258 1040 I C 2.108 177.967 176.117 -0.430 0.000 1.189 1040 I CA 1.760 62.816 61.300 -0.407 0.000 1.462 1040 I CB -0.703 37.060 38.000 -0.394 0.000 1.092 1040 I HN 0.243 nan 8.210 nan 0.000 0.442 1041 H N 1.304 120.312 119.070 -0.103 0.000 2.451 1041 H HA 0.183 4.758 4.556 0.033 0.000 0.294 1041 H C 1.479 176.784 175.328 -0.037 0.000 1.028 1041 H CA 0.993 57.011 56.048 -0.051 0.000 1.349 1041 H CB 0.328 30.075 29.762 -0.025 0.000 1.444 1041 H HN 0.269 nan 8.280 nan 0.000 0.538 1042 K N -0.316 120.116 120.400 0.054 0.000 2.402 1042 K HA 0.281 4.620 4.320 0.031 0.000 0.203 1042 K C 0.116 176.728 176.600 0.021 0.000 1.077 1042 K CA 0.325 56.643 56.287 0.052 0.000 1.051 1042 K CB 2.042 34.587 32.500 0.076 0.000 0.907 1042 K HN 0.350 nan 8.250 nan 0.000 0.554 1043 G N 1.367 110.119 108.800 -0.080 0.000 2.712 1043 G HA2 -0.240 3.739 3.960 0.031 0.000 0.683 1043 G HA3 -0.240 3.739 3.960 0.031 0.000 0.683 1043 G C -0.838 173.976 174.900 -0.143 0.000 1.320 1043 G CA -1.022 44.017 45.100 -0.102 0.000 0.847 1043 G HN 0.049 nan 8.290 nan 0.000 0.553 1044 F N 2.079 122.044 119.950 0.025 0.000 2.443 1044 F HA 0.523 5.072 4.527 0.036 0.000 0.353 1044 F C 1.046 176.978 175.800 0.220 0.000 1.101 1044 F CA 1.079 59.146 58.000 0.111 0.000 1.226 1044 F CB 1.377 40.421 39.000 0.072 0.000 1.140 1044 F HN 0.879 nan 8.300 nan 0.000 0.557 1045 D N -0.291 120.433 120.400 0.539 0.000 2.812 1045 D HA 0.157 4.816 4.640 0.031 0.000 0.318 1045 D C 0.468 176.874 176.300 0.177 0.000 1.234 1045 D CA -0.696 53.465 54.000 0.269 0.000 0.989 1045 D CB 0.250 41.137 40.800 0.146 0.000 1.442 1045 D HN 0.365 nan 8.370 nan 0.000 0.537 1046 E N 0.284 120.535 120.200 0.084 0.000 2.209 1046 E HA -0.227 4.141 4.350 0.031 0.000 0.196 1046 E C 1.342 177.933 176.600 -0.016 0.000 0.993 1046 E CA 0.873 57.310 56.400 0.062 0.000 0.819 1046 E CB -0.342 29.390 29.700 0.053 0.000 0.745 1046 E HN 0.451 nan 8.360 nan 0.000 0.477 1047 R N 0.088 120.477 120.500 -0.185 0.000 2.280 1047 R HA -0.018 4.340 4.340 0.031 0.000 0.207 1047 R C 0.986 177.075 176.300 -0.353 0.000 1.043 1047 R CA 0.964 56.869 56.100 -0.325 0.000 1.006 1047 R CB -0.257 29.740 30.300 -0.505 0.000 0.885 1047 R HN 0.485 nan 8.270 nan 0.000 0.467 1048 H N -0.585 118.568 119.070 0.138 0.000 2.529 1048 H HA 0.289 4.864 4.556 0.031 0.000 0.277 1048 H C 0.325 175.816 175.328 0.272 0.000 1.004 1048 H CA -0.265 55.938 56.048 0.259 0.000 1.167 1048 H CB 0.545 30.499 29.762 0.321 0.000 1.445 1048 H HN 0.106 nan 8.280 nan 0.000 0.554 1049 A N 0.912 123.890 122.820 0.264 0.000 2.425 1049 A HA 0.078 4.416 4.320 0.031 0.000 0.249 1049 A C -0.702 177.065 177.584 0.304 0.000 1.084 1049 A CA -0.290 51.910 52.037 0.271 0.000 0.781 1049 A CB -0.152 18.972 19.000 0.207 0.000 1.019 1049 A HN 0.630 nan 8.150 nan 0.000 0.490 1050 Y N 4.527 124.914 120.300 0.145 0.000 2.676 1050 Y HA 0.214 4.781 4.550 0.029 0.000 0.338 1050 Y C 0.593 176.524 175.900 0.051 0.000 1.057 1050 Y CA -1.133 56.968 58.100 0.003 0.000 1.314 1050 Y CB 0.257 38.509 38.460 -0.346 0.000 1.164 1050 Y HN 0.611 nan 8.280 nan 0.000 0.509 1051 I N 4.206 124.918 120.570 0.238 0.000 2.286 1051 I HA -0.187 4.002 4.170 0.031 0.000 0.248 1051 I C 2.042 178.135 176.117 -0.039 0.000 1.115 1051 I CA 1.627 62.986 61.300 0.099 0.000 1.392 1051 I CB -1.060 37.000 38.000 0.099 0.000 1.065 1051 I HN 0.782 nan 8.210 nan 0.000 0.418 1052 G N 0.253 108.964 108.800 -0.149 0.000 3.434 1052 G HA2 0.304 4.282 3.960 0.031 0.000 0.258 1052 G HA3 0.304 4.282 3.960 0.031 0.000 0.258 1052 G C 0.809 175.276 174.900 -0.723 0.000 1.128 1052 G CA 0.104 45.033 45.100 -0.284 0.000 0.792 1052 G HN 0.440 nan 8.290 nan 0.000 0.539 1053 G N -0.267 107.765 108.800 -1.279 0.000 2.636 1053 G HA2 0.303 4.282 3.960 0.031 0.000 0.246 1053 G HA3 0.303 4.282 3.960 0.031 0.000 0.246 1053 G C 1.234 175.874 174.900 -0.433 0.000 1.216 1053 G CA -0.580 43.726 45.100 -1.323 0.000 0.854 1053 G HN 0.131 nan 8.290 nan 0.000 0.572 1054 M N 0.181 119.540 119.600 -0.401 0.000 2.267 1054 M HA -0.044 4.455 4.480 0.031 0.000 0.263 1054 M C 0.760 176.755 176.300 -0.507 0.000 1.063 1054 M CA 1.579 56.561 55.300 -0.530 0.000 1.090 1054 M CB -0.244 31.809 32.600 -0.910 0.000 1.392 1054 M HN 0.489 nan 8.290 nan 0.000 0.422 1055 F N 0.261 120.339 119.950 0.213 0.000 2.772 1055 F HA 0.527 5.078 4.527 0.039 0.000 0.302 1055 F C 1.127 177.018 175.800 0.152 0.000 1.136 1055 F CA -0.199 57.880 58.000 0.133 0.000 1.322 1055 F CB -0.342 38.690 39.000 0.052 0.000 0.967 1055 F HN 0.211 nan 8.300 nan 0.000 0.513 1056 G N 0.615 109.558 108.800 0.238 0.000 2.663 1056 G HA2 0.183 4.162 3.960 0.031 0.000 0.686 1056 G HA3 0.183 4.162 3.960 0.031 0.000 0.686 1056 G C -0.405 174.674 174.900 0.298 0.000 1.288 1056 G CA -0.824 44.407 45.100 0.218 0.000 0.836 1056 G HN 0.589 nan 8.290 nan 0.000 0.584 1057 A N 0.740 123.705 122.820 0.242 0.000 2.797 1057 A HA 0.721 5.060 4.320 0.031 0.000 0.296 1057 A C 1.160 178.949 177.584 0.342 0.000 1.580 1057 A CA 1.638 53.814 52.037 0.232 0.000 1.277 1057 A CB -0.631 18.445 19.000 0.128 0.000 1.101 1057 A HN 2.417 nan 8.150 nan 0.000 0.562 1058 G N 0.521 109.519 108.800 0.330 0.000 2.870 1058 G HA2 0.554 4.532 3.960 0.031 0.000 0.299 1058 G HA3 0.554 4.532 3.960 0.031 0.000 0.299 1058 G C -0.937 174.088 174.900 0.208 0.000 1.324 1058 G CA -0.795 44.350 45.100 0.075 0.000 0.808 1058 G HN 0.441 nan 8.290 nan 0.000 0.535 1059 I N 0.917 121.505 120.570 0.029 0.000 2.315 1059 I HA 0.304 4.493 4.170 0.031 0.000 0.291 1059 I C -0.920 175.201 176.117 0.007 0.000 1.006 1059 I CA -0.443 60.916 61.300 0.100 0.000 1.265 1059 I CB 0.929 38.928 38.000 -0.001 0.000 1.387 1059 I HN 0.321 nan 8.210 nan 0.000 0.475 1060 Y N 5.740 125.953 120.300 -0.145 0.000 2.323 1060 Y HA 0.537 5.109 4.550 0.036 0.000 0.331 1060 Y C -0.298 175.399 175.900 -0.338 0.000 1.092 1060 Y CA -0.415 57.626 58.100 -0.099 0.000 1.150 1060 Y CB 1.286 39.712 38.460 -0.058 0.000 1.200 1060 Y HN 0.350 nan 8.280 nan 0.000 0.472 1061 F N 1.009 121.100 119.950 0.234 0.000 2.603 1061 F HA 0.799 5.358 4.527 0.055 0.000 0.317 1061 F C -0.352 175.621 175.800 0.287 0.000 1.066 1061 F CA -1.018 57.133 58.000 0.251 0.000 0.941 1061 F CB 1.944 41.033 39.000 0.148 0.000 1.291 1061 F HN 0.429 nan 8.300 nan 0.000 0.472 1062 A N 1.008 124.138 122.820 0.516 0.000 2.475 1062 A HA 0.582 4.921 4.320 0.031 0.000 0.301 1062 A C 0.096 177.990 177.584 0.517 0.000 1.059 1062 A CA -0.530 51.778 52.037 0.452 0.000 0.710 1062 A CB 1.408 20.635 19.000 0.379 0.000 1.288 1062 A HN 0.891 nan 8.150 nan 0.000 0.408 1063 E N 0.707 121.169 120.200 0.436 0.000 2.158 1063 E HA -0.078 4.290 4.350 0.031 0.000 0.191 1063 E C -0.170 176.687 176.600 0.428 0.000 0.982 1063 E CA 0.649 57.304 56.400 0.425 0.000 0.823 1063 E CB 0.020 29.916 29.700 0.327 0.000 0.766 1063 E HN 0.744 nan 8.360 nan 0.000 0.468 1064 N N 0.660 119.558 118.700 0.330 0.000 2.408 1064 N HA -0.015 4.743 4.740 0.031 0.000 0.257 1064 N C 0.849 176.461 175.510 0.170 0.000 1.064 1064 N CA -0.193 53.000 53.050 0.238 0.000 0.952 1064 N CB 1.291 39.908 38.487 0.217 0.000 1.093 1064 N HN 0.003 nan 8.380 nan 0.000 0.490 1065 S N 1.181 116.798 115.700 -0.138 0.000 2.387 1065 S HA -0.259 4.230 4.470 0.031 0.000 0.230 1065 S C 1.917 176.475 174.600 -0.070 0.000 1.035 1065 S CA 1.574 59.407 58.200 -0.611 0.000 1.014 1065 S CB -0.472 62.084 63.200 -1.074 0.000 0.836 1065 S HN 0.603 nan 8.310 nan 0.000 0.466 1066 S N 1.773 117.587 115.700 0.190 0.000 2.447 1066 S HA -0.009 4.479 4.470 0.031 0.000 0.233 1066 S C 1.709 176.431 174.600 0.203 0.000 1.006 1066 S CA 1.095 59.515 58.200 0.367 0.000 0.957 1066 S CB -0.419 63.046 63.200 0.442 0.000 0.773 1066 S HN 0.526 nan 8.310 nan 0.000 0.507 1067 K N 2.160 122.733 120.400 0.289 0.000 2.025 1067 K HA 0.123 4.462 4.320 0.031 0.000 0.207 1067 K C 2.160 178.913 176.600 0.254 0.000 1.049 1067 K CA 1.866 58.324 56.287 0.285 0.000 0.933 1067 K CB -1.034 31.695 32.500 0.381 0.000 0.714 1067 K HN 0.340 nan 8.250 nan 0.000 0.438 1068 S N 0.800 116.631 115.700 0.217 0.000 2.382 1068 S HA -0.131 4.357 4.470 0.031 0.000 0.228 1068 S C 1.713 176.384 174.600 0.119 0.000 1.027 1068 S CA 1.393 59.701 58.200 0.180 0.000 0.991 1068 S CB -0.627 62.678 63.200 0.174 0.000 0.823 1068 S HN 0.555 nan 8.310 nan 0.000 0.469 1069 N N 1.578 120.321 118.700 0.072 0.000 2.205 1069 N HA -0.161 4.597 4.740 0.031 0.000 0.186 1069 N C 1.639 177.136 175.510 -0.021 0.000 1.015 1069 N CA 1.196 54.276 53.050 0.050 0.000 0.862 1069 N CB -0.238 38.341 38.487 0.153 0.000 0.986 1069 N HN 0.454 nan 8.380 nan 0.000 0.429 1070 Q N -1.614 118.153 119.800 -0.055 0.000 2.364 1070 Q HA -0.144 4.214 4.340 0.031 0.000 0.209 1070 Q C 0.613 176.365 176.000 -0.412 0.000 0.977 1070 Q CA 0.989 56.651 55.803 -0.236 0.000 0.885 1070 Q CB -0.007 28.527 28.738 -0.339 0.000 0.941 1070 Q HN 0.648 nan 8.270 nan 0.000 0.464 1071 Y N -1.965 118.243 120.300 -0.154 0.000 2.444 1071 Y HA 0.037 4.607 4.550 0.033 0.000 0.249 1071 Y C 1.849 177.603 175.900 -0.242 0.000 1.134 1071 Y CA -0.237 57.736 58.100 -0.213 0.000 1.261 1071 Y CB 0.613 38.914 38.460 -0.265 0.000 1.143 1071 Y HN -0.133 nan 8.280 nan 0.000 0.523 1072 V N -0.775 119.041 119.914 -0.163 0.000 2.332 1072 V HA -0.319 3.820 4.120 0.031 0.000 0.248 1072 V C 1.049 176.929 176.094 -0.356 0.000 1.055 1072 V CA 1.991 64.100 62.300 -0.319 0.000 1.038 1072 V CB -0.546 30.986 31.823 -0.484 0.000 0.651 1072 V HN 0.383 nan 8.190 nan 0.000 0.450 1073 Y N 0.160 120.371 120.300 -0.147 0.000 2.532 1073 Y HA 0.546 5.116 4.550 0.033 0.000 0.283 1073 Y C 1.033 176.829 175.900 -0.172 0.000 1.181 1073 Y CA -0.007 57.996 58.100 -0.161 0.000 1.256 1073 Y CB 0.095 38.468 38.460 -0.144 0.000 1.112 1073 Y HN 0.324 nan 8.280 nan 0.000 0.521 1074 G N -0.432 108.325 108.800 -0.071 0.000 2.371 1074 G HA2 -0.077 3.901 3.960 0.031 0.000 0.663 1074 G HA3 -0.077 3.901 3.960 0.031 0.000 0.663 1074 G C -1.138 173.681 174.900 -0.135 0.000 1.311 1074 G CA -1.299 43.743 45.100 -0.098 0.000 0.985 1074 G HN -0.117 nan 8.290 nan 0.000 0.566 1075 I N 1.842 122.339 120.570 -0.122 0.000 2.683 1075 I HA 0.321 4.509 4.170 0.031 0.000 0.286 1075 I C 1.928 177.920 176.117 -0.208 0.000 1.175 1075 I CA 1.834 63.020 61.300 -0.189 0.000 1.429 1075 I CB -0.158 37.783 38.000 -0.098 0.000 1.371 1075 I HN 2.226 nan 8.210 nan 0.000 0.569 1076 G N 5.139 113.724 108.800 -0.358 0.000 2.283 1076 G HA2 -0.162 3.816 3.960 0.031 0.000 0.280 1076 G HA3 -0.162 3.816 3.960 0.031 0.000 0.280 1076 G C 1.091 175.877 174.900 -0.190 0.000 1.029 1076 G CA 0.835 45.787 45.100 -0.247 0.000 0.840 1076 G HN 1.703 nan 8.290 nan 0.000 0.505 1077 G N -2.026 106.629 108.800 -0.241 0.000 2.184 1077 G HA2 0.176 4.155 3.960 0.031 0.000 0.264 1077 G HA3 0.176 4.155 3.960 0.031 0.000 0.264 1077 G C 1.971 176.837 174.900 -0.056 0.000 0.975 1077 G CA 0.599 45.625 45.100 -0.123 0.000 0.642 1077 G HN 2.708 nan 8.290 nan 0.000 0.536 1078 G N -0.642 108.114 108.800 -0.072 0.000 2.634 1078 G HA2 -0.061 3.917 3.960 0.031 0.000 0.309 1078 G HA3 -0.061 3.917 3.960 0.031 0.000 0.309 1078 G C 1.229 176.088 174.900 -0.068 0.000 1.265 1078 G CA 2.612 47.681 45.100 -0.052 0.000 0.998 1078 G HN 2.128 nan 8.290 nan 0.000 0.551 1079 T N -0.755 113.750 114.554 -0.083 0.000 3.206 1079 T HA 0.561 4.930 4.350 0.031 0.000 0.253 1079 T C 1.774 176.368 174.700 -0.176 0.000 1.042 1079 T CA 1.167 63.201 62.100 -0.110 0.000 0.931 1079 T CB -0.154 68.658 68.868 -0.093 0.000 1.029 1079 T HN 2.707 nan 8.240 nan 0.000 0.564 1080 G N 1.397 110.075 108.800 -0.204 0.000 2.584 1080 G HA2 -0.233 3.746 3.960 0.031 0.000 0.229 1080 G HA3 -0.233 3.746 3.960 0.031 0.000 0.229 1080 G C 0.256 174.640 174.900 -0.860 0.000 1.320 1080 G CA -0.484 44.405 45.100 -0.353 0.000 0.891 1080 G HN 1.490 nan 8.290 nan 0.000 0.573 1081 C N -0.683 117.987 119.300 -1.050 0.000 2.702 1081 C HA 0.510 4.989 4.460 0.031 0.000 0.411 1081 C C -0.071 174.580 174.990 -0.565 0.000 1.286 1081 C CA -0.142 58.182 59.018 -1.156 0.000 1.979 1081 C CB 0.458 27.888 27.740 -0.517 0.000 2.728 1081 C HN 0.666 nan 8.230 nan 0.000 0.652 1082 P HA -0.084 nan 4.420 nan 0.000 0.217 1082 P C 1.741 178.904 177.300 -0.229 0.000 1.150 1082 P CA 1.167 64.122 63.100 -0.241 0.000 0.832 1082 P CB -0.025 31.581 31.700 -0.157 0.000 0.787 1083 V N -1.172 118.576 119.914 -0.277 0.000 2.346 1083 V HA -0.178 3.961 4.120 0.031 0.000 0.244 1083 V C 1.595 177.398 176.094 -0.485 0.000 1.037 1083 V CA 1.966 64.015 62.300 -0.418 0.000 1.029 1083 V CB -1.224 30.240 31.823 -0.598 0.000 0.663 1083 V HN 0.217 nan 8.190 nan 0.000 0.454 1084 H N -0.966 118.017 119.070 -0.145 0.000 2.755 1084 H HA 0.276 4.851 4.556 0.031 0.000 0.273 1084 H C 0.383 175.627 175.328 -0.140 0.000 1.055 1084 H CA -0.485 55.490 56.048 -0.123 0.000 1.191 1084 H CB 0.326 30.024 29.762 -0.107 0.000 1.536 1084 H HN 0.060 nan 8.280 nan 0.000 0.529 1085 K N 1.345 121.684 120.400 -0.101 0.000 3.077 1085 K HA -0.194 4.145 4.320 0.031 0.000 0.264 1085 K C -0.874 175.651 176.600 -0.125 0.000 1.008 1085 K CA 0.671 56.879 56.287 -0.132 0.000 0.740 1085 K CB -1.541 30.903 32.500 -0.094 0.000 1.273 1085 K HN 0.471 nan 8.250 nan 0.000 0.477 1086 D N 0.184 120.497 120.400 -0.145 0.000 2.440 1086 D HA 0.258 4.917 4.640 0.031 0.000 0.239 1086 D C 0.989 177.181 176.300 -0.179 0.000 1.084 1086 D CA -0.603 53.312 54.000 -0.143 0.000 0.843 1086 D CB 0.698 41.426 40.800 -0.119 0.000 1.097 1086 D HN 0.018 nan 8.370 nan 0.000 0.531 1087 R N 1.374 121.776 120.500 -0.163 0.000 2.193 1087 R HA -0.039 4.320 4.340 0.031 0.000 0.229 1087 R C 1.071 177.311 176.300 -0.100 0.000 1.110 1087 R CA 0.594 56.627 56.100 -0.112 0.000 0.988 1087 R CB 0.169 30.369 30.300 -0.168 0.000 0.871 1087 R HN 0.142 nan 8.270 nan 0.000 0.458 1088 S N 0.107 115.698 115.700 -0.182 0.000 2.537 1088 S HA 0.081 4.570 4.470 0.031 0.000 0.246 1088 S C -0.100 174.140 174.600 -0.601 0.000 1.036 1088 S CA -0.630 57.379 58.200 -0.318 0.000 1.041 1088 S CB -0.246 62.798 63.200 -0.260 0.000 0.799 1088 S HN 0.329 nan 8.310 nan 0.000 0.456 1089 C N 2.005 121.089 119.300 -0.359 0.000 2.633 1089 C HA 0.206 4.685 4.460 0.031 0.000 0.415 1089 C C 1.086 175.849 174.990 -0.378 0.000 1.393 1089 C CA 0.030 58.853 59.018 -0.325 0.000 1.700 1089 C CB -1.432 26.228 27.740 -0.133 0.000 2.541 1089 C HN 0.717 nan 8.230 nan 0.000 0.603 1090 Y N 3.987 124.263 120.300 -0.041 0.000 2.466 1090 Y HA 0.231 4.800 4.550 0.030 0.000 0.272 1090 Y C 1.588 177.481 175.900 -0.011 0.000 1.169 1090 Y CA 0.273 58.362 58.100 -0.020 0.000 1.285 1090 Y CB -0.340 38.110 38.460 -0.016 0.000 1.078 1090 Y HN 0.623 nan 8.280 nan 0.000 0.523 1091 I N -1.986 118.627 120.570 0.072 0.000 2.685 1091 I HA -0.056 4.133 4.170 0.031 0.000 0.251 1091 I C 0.620 176.807 176.117 0.117 0.000 1.102 1091 I CA 0.163 61.506 61.300 0.071 0.000 1.442 1091 I CB -0.119 37.872 38.000 -0.015 0.000 1.194 1091 I HN -0.067 nan 8.210 nan 0.000 0.448 1092 C N 1.441 120.802 119.300 0.101 0.000 2.644 1092 C HA 0.095 4.574 4.460 0.031 0.000 0.417 1092 C C 0.587 175.668 174.990 0.152 0.000 1.304 1092 C CA -0.331 58.747 59.018 0.100 0.000 2.035 1092 C CB -0.907 26.897 27.740 0.107 0.000 2.673 1092 C HN 0.322 nan 8.230 nan 0.000 0.602 1093 H N 1.990 121.043 119.070 -0.029 0.000 2.722 1093 H HA 0.288 4.863 4.556 0.031 0.000 0.328 1093 H C 0.231 175.436 175.328 -0.205 0.000 1.067 1093 H CA -0.160 55.818 56.048 -0.118 0.000 1.447 1093 H CB 0.699 30.419 29.762 -0.070 0.000 1.469 1093 H HN 0.547 nan 8.280 nan 0.000 0.544 1094 R N 2.221 122.485 120.500 -0.394 0.000 2.720 1094 R HA 0.339 4.697 4.340 0.031 0.000 0.272 1094 R C -0.563 175.404 176.300 -0.554 0.000 0.991 1094 R CA -0.814 54.895 56.100 -0.652 0.000 1.010 1094 R CB 1.600 31.163 30.300 -1.229 0.000 1.141 1094 R HN 0.630 nan 8.270 nan 0.000 0.494 1095 Q N 1.421 121.056 119.800 -0.274 0.000 2.323 1095 Q HA 0.472 4.830 4.340 0.031 0.000 0.271 1095 Q C -1.136 174.940 176.000 0.125 0.000 1.048 1095 Q CA -0.570 55.234 55.803 0.002 0.000 0.792 1095 Q CB 2.623 31.361 28.738 -0.001 0.000 1.280 1095 Q HN 0.313 nan 8.270 nan 0.000 0.441 1096 L N 2.257 123.615 121.223 0.225 0.000 2.319 1096 L HA 0.614 4.972 4.340 0.031 0.000 0.267 1096 L C -0.879 176.117 176.870 0.209 0.000 1.011 1096 L CA -1.048 53.897 54.840 0.175 0.000 0.818 1096 L CB 1.631 43.743 42.059 0.088 0.000 1.316 1096 L HN 0.401 nan 8.230 nan 0.000 0.432 1097 L N 1.368 122.764 121.223 0.288 0.000 2.317 1097 L HA 0.418 4.777 4.340 0.031 0.000 0.281 1097 L C -1.078 176.067 176.870 0.458 0.000 1.024 1097 L CA -0.374 54.658 54.840 0.320 0.000 0.810 1097 L CB 1.764 44.002 42.059 0.298 0.000 1.240 1097 L HN 0.321 nan 8.230 nan 0.000 0.427 1098 F N 3.037 123.102 119.950 0.192 0.000 2.375 1098 F HA 0.500 5.053 4.527 0.043 0.000 0.361 1098 F C -0.342 175.510 175.800 0.086 0.000 1.117 1098 F CA -1.078 56.937 58.000 0.025 0.000 1.037 1098 F CB 0.672 39.649 39.000 -0.038 0.000 1.192 1098 F HN 0.373 nan 8.300 nan 0.000 0.452 1099 C N 5.301 124.504 119.300 -0.162 0.000 2.529 1099 C HA 0.595 5.074 4.460 0.031 0.000 0.329 1099 C C 0.117 174.875 174.990 -0.387 0.000 1.194 1099 C CA -1.100 57.820 59.018 -0.164 0.000 1.779 1099 C CB 1.758 29.524 27.740 0.044 0.000 2.322 1099 C HN 0.830 nan 8.230 nan 0.000 0.500 1100 R N 1.268 121.576 120.500 -0.320 0.000 2.221 1100 R HA 0.632 4.991 4.340 0.031 0.000 0.327 1100 R C -1.469 174.569 176.300 -0.436 0.000 1.033 1100 R CA -0.000 55.886 56.100 -0.357 0.000 0.887 1100 R CB 0.498 30.631 30.300 -0.278 0.000 1.057 1100 R HN 0.672 nan 8.270 nan 0.000 0.455 1101 V N 3.620 123.307 119.914 -0.379 0.000 2.531 1101 V HA 0.249 4.388 4.120 0.031 0.000 0.301 1101 V C -0.204 175.759 176.094 -0.217 0.000 1.034 1101 V CA -0.804 61.252 62.300 -0.407 0.000 0.865 1101 V CB 2.161 33.520 31.823 -0.775 0.000 0.995 1101 V HN 0.767 nan 8.190 nan 0.000 0.424 1102 T N 6.107 120.605 114.554 -0.094 0.000 2.727 1102 T HA 0.403 4.771 4.350 0.031 0.000 0.298 1102 T C 1.082 175.655 174.700 -0.212 0.000 0.942 1102 T CA -0.063 61.936 62.100 -0.168 0.000 0.997 1102 T CB 0.566 69.301 68.868 -0.222 0.000 0.917 1102 T HN 0.467 nan 8.240 nan 0.000 0.487 1103 L N 2.827 123.903 121.223 -0.244 0.000 2.416 1103 L HA 0.242 4.600 4.340 0.031 0.000 0.216 1103 L C 2.031 178.842 176.870 -0.098 0.000 1.098 1103 L CA 0.140 54.876 54.840 -0.174 0.000 0.840 1103 L CB -0.792 41.134 42.059 -0.222 0.000 0.981 1103 L HN 0.925 nan 8.230 nan 0.000 0.462 1104 G N 1.301 109.961 108.800 -0.234 0.000 2.627 1104 G HA2 -0.420 3.558 3.960 0.031 0.000 0.312 1104 G HA3 -0.420 3.558 3.960 0.031 0.000 0.312 1104 G C 0.243 175.141 174.900 -0.003 0.000 1.299 1104 G CA 0.307 45.258 45.100 -0.249 0.000 0.989 1104 G HN 0.317 nan 8.290 nan 0.000 0.547 1105 K N 0.723 121.292 120.400 0.281 0.000 2.338 1105 K HA 0.439 4.777 4.320 0.031 0.000 0.290 1105 K C -0.114 176.630 176.600 0.241 0.000 1.069 1105 K CA 0.468 56.859 56.287 0.173 0.000 0.941 1105 K CB 0.144 32.660 32.500 0.027 0.000 1.023 1105 K HN 0.448 nan 8.250 nan 0.000 0.477 1106 S N 4.691 120.520 115.700 0.216 0.000 2.442 1106 S HA 0.245 4.733 4.470 0.031 0.000 0.297 1106 S C -0.789 173.983 174.600 0.286 0.000 1.131 1106 S CA -0.773 57.574 58.200 0.246 0.000 1.092 1106 S CB 0.203 63.503 63.200 0.167 0.000 0.998 1106 S HN 0.520 nan 8.310 nan 0.000 0.478 1107 F N 5.976 125.989 119.950 0.105 0.000 2.541 1107 F HA 0.341 4.885 4.527 0.028 0.000 0.378 1107 F C -0.198 175.520 175.800 -0.136 0.000 1.068 1107 F CA -0.536 57.380 58.000 -0.139 0.000 1.199 1107 F CB 0.393 39.122 39.000 -0.453 0.000 1.091 1107 F HN 0.443 nan 8.300 nan 0.000 0.555 1108 L N 6.702 127.557 121.223 -0.614 0.000 2.283 1108 L HA 0.269 4.627 4.340 0.031 0.000 0.287 1108 L C -0.736 175.768 176.870 -0.610 0.000 1.073 1108 L CA -0.055 54.453 54.840 -0.554 0.000 0.822 1108 L CB 0.600 42.328 42.059 -0.552 0.000 1.186 1108 L HN 0.715 nan 8.230 nan 0.000 0.436 1109 Q N 4.541 124.159 119.800 -0.303 0.000 2.368 1109 Q HA 0.410 4.768 4.340 0.031 0.000 0.263 1109 Q C -1.398 174.518 176.000 -0.139 0.000 1.009 1109 Q CA -0.202 55.575 55.803 -0.043 0.000 0.818 1109 Q CB 0.586 29.461 28.738 0.227 0.000 1.239 1109 Q HN 0.485 nan 8.270 nan 0.000 0.464 1110 F N 1.524 121.508 119.950 0.056 0.000 2.429 1110 F HA 0.388 4.936 4.527 0.036 0.000 0.348 1110 F C 0.944 176.835 175.800 0.153 0.000 1.109 1110 F CA 0.172 58.211 58.000 0.064 0.000 1.232 1110 F CB 1.264 40.288 39.000 0.040 0.000 1.157 1110 F HN 0.560 nan 8.300 nan 0.000 0.564 1111 S N 1.474 117.392 115.700 0.363 0.000 2.566 1111 S HA 0.728 5.217 4.470 0.031 0.000 0.298 1111 S C 0.229 174.969 174.600 0.233 0.000 1.083 1111 S CA -0.368 58.034 58.200 0.337 0.000 0.978 1111 S CB 1.750 65.228 63.200 0.462 0.000 1.073 1111 S HN 0.777 nan 8.310 nan 0.000 0.491 1112 A N 3.093 126.015 122.820 0.169 0.000 2.259 1112 A HA 0.307 4.646 4.320 0.031 0.000 0.208 1112 A C 1.008 178.652 177.584 0.100 0.000 1.201 1112 A CA 0.013 52.118 52.037 0.113 0.000 0.824 1112 A CB -0.542 18.507 19.000 0.081 0.000 0.838 1112 A HN 0.760 nan 8.150 nan 0.000 0.485 1116 A N 2.023 124.863 122.820 0.035 0.000 2.256 1116 A HA 0.632 4.970 4.320 0.031 0.000 0.276 1116 A C -0.872 176.499 177.584 -0.355 0.000 1.259 1116 A CA 0.169 52.069 52.037 -0.228 0.000 0.813 1116 A CB 0.106 19.018 19.000 -0.147 0.000 1.200 1116 A HN 0.919 nan 8.150 nan 0.000 0.506 1117 H N -1.145 117.740 119.070 -0.308 0.000 2.616 1117 H HA 0.450 5.024 4.556 0.030 0.000 0.353 1117 H C 0.068 174.911 175.328 -0.808 0.000 1.170 1117 H CA -0.713 55.111 56.048 -0.373 0.000 1.212 1117 H CB 1.423 31.072 29.762 -0.188 0.000 1.653 1117 H HN 0.590 nan 8.280 nan 0.000 0.537 1118 S N 2.256 117.657 115.700 -0.498 0.000 2.566 1118 S HA 0.025 4.514 4.470 0.031 0.000 0.280 1118 S C -2.113 172.324 174.600 -0.272 0.000 1.343 1118 S CA -0.892 57.061 58.200 -0.411 0.000 1.036 1118 S CB 0.063 63.266 63.200 0.005 0.000 0.866 1118 S HN 0.444 nan 8.310 nan 0.000 0.526 1119 P HA 0.144 nan 4.420 nan 0.000 0.265 1119 P C -2.450 174.842 177.300 -0.013 0.000 1.187 1119 P CA -0.834 62.113 63.100 -0.254 0.000 0.766 1119 P CB -0.421 30.929 31.700 -0.582 0.000 0.820 1120 P HA -0.043 nan 4.420 nan 0.000 0.263 1120 P C 1.077 178.452 177.300 0.126 0.000 1.175 1120 P CA 1.537 64.659 63.100 0.035 0.000 0.761 1120 P CB 0.055 31.765 31.700 0.018 0.000 0.794 1121 G N 0.913 109.696 108.800 -0.030 0.000 2.184 1121 G HA2 -0.241 3.738 3.960 0.031 0.000 0.264 1121 G HA3 -0.241 3.738 3.960 0.031 0.000 0.264 1121 G C 0.038 174.698 174.900 -0.401 0.000 0.975 1121 G CA 0.231 45.224 45.100 -0.177 0.000 0.642 1121 G HN 0.672 nan 8.290 nan 0.000 0.536 1122 H N -2.112 116.833 119.070 -0.208 0.000 2.651 1122 H HA 0.748 5.320 4.556 0.027 0.000 0.353 1122 H C 0.690 175.816 175.328 -0.336 0.000 1.178 1122 H CA -0.468 55.456 56.048 -0.207 0.000 1.224 1122 H CB 1.201 30.980 29.762 0.027 0.000 1.702 1122 H HN 0.286 nan 8.280 nan 0.000 0.550 1123 H N -1.182 117.992 119.070 0.173 0.000 2.986 1123 H HA 0.332 4.910 4.556 0.037 0.000 0.267 1123 H C -0.186 175.238 175.328 0.161 0.000 1.072 1123 H CA 0.402 56.516 56.048 0.110 0.000 1.202 1123 H CB 0.818 30.587 29.762 0.010 0.000 1.535 1123 H HN 0.542 nan 8.280 nan 0.000 0.522 1124 S N -0.800 115.083 115.700 0.304 0.000 2.636 1124 S HA 0.498 4.986 4.470 0.031 0.000 0.266 1124 S C -1.614 173.147 174.600 0.267 0.000 1.147 1124 S CA -0.975 57.381 58.200 0.261 0.000 0.815 1124 S CB 1.354 64.637 63.200 0.139 0.000 1.119 1124 S HN -0.095 nan 8.310 nan 0.000 0.470 1125 V N 1.287 121.319 119.914 0.197 0.000 2.604 1125 V HA 0.654 4.792 4.120 0.031 0.000 0.305 1125 V C -0.374 175.709 176.094 -0.018 0.000 1.043 1125 V CA -0.459 61.917 62.300 0.127 0.000 0.888 1125 V CB 2.058 33.953 31.823 0.119 0.000 0.995 1125 V HN 1.020 nan 8.190 nan 0.000 0.429 1126 T N 3.459 117.958 114.554 -0.091 0.000 2.743 1126 T HA 0.446 4.815 4.350 0.031 0.000 0.292 1126 T C 0.438 174.775 174.700 -0.605 0.000 0.972 1126 T CA -0.210 61.683 62.100 -0.345 0.000 0.967 1126 T CB 1.013 69.759 68.868 -0.202 0.000 0.926 1126 T HN 0.921 nan 8.240 nan 0.000 0.459 1127 G N 3.010 111.236 108.800 -0.956 0.000 2.475 1127 G HA2 0.418 4.397 3.960 0.031 0.000 0.322 1127 G HA3 0.418 4.397 3.960 0.031 0.000 0.322 1127 G C -0.232 174.375 174.900 -0.489 0.000 1.044 1127 G CA -0.589 43.771 45.100 -1.233 0.000 1.047 1127 G HN 0.572 nan 8.290 nan 0.000 0.436 1128 R N 3.718 124.056 120.500 -0.270 0.000 2.275 1128 R HA 0.334 4.692 4.340 0.031 0.000 0.326 1128 R C -2.591 173.775 176.300 0.111 0.000 0.973 1128 R CA -1.812 54.224 56.100 -0.107 0.000 0.854 1128 R CB 1.646 31.835 30.300 -0.184 0.000 1.156 1128 R HN 0.250 nan 8.270 nan 0.000 0.487 1129 P HA -0.030 nan 4.420 nan 0.000 0.264 1129 P C -0.072 177.331 177.300 0.172 0.000 1.193 1129 P CA 0.378 63.577 63.100 0.165 0.000 0.763 1129 P CB 1.183 32.959 31.700 0.128 0.000 0.810 1130 S N 1.145 116.946 115.700 0.168 0.000 2.512 1130 S HA 0.061 4.550 4.470 0.031 0.000 0.216 1130 S C 1.225 175.855 174.600 0.050 0.000 1.006 1130 S CA 0.152 58.417 58.200 0.109 0.000 0.915 1130 S CB -0.348 62.892 63.200 0.067 0.000 0.824 1130 S HN 0.161 nan 8.310 nan 0.000 0.497 1131 V N 2.051 122.001 119.914 0.060 0.000 2.490 1131 V HA 0.211 4.350 4.120 0.031 0.000 0.238 1131 V C 0.899 177.011 176.094 0.031 0.000 1.056 1131 V CA 0.865 63.187 62.300 0.037 0.000 1.075 1131 V CB -0.716 31.131 31.823 0.040 0.000 0.746 1131 V HN 0.535 nan 8.190 nan 0.000 0.479 1132 N N 1.639 120.363 118.700 0.040 0.000 2.415 1132 N HA 0.147 4.906 4.740 0.031 0.000 0.250 1132 N C 0.912 176.439 175.510 0.028 0.000 1.127 1132 N CA 0.526 53.591 53.050 0.025 0.000 0.945 1132 N CB 1.182 39.680 38.487 0.019 0.000 1.196 1132 N HN 0.284 nan 8.380 nan 0.000 0.499 1133 G N 2.661 111.473 108.800 0.020 0.000 2.848 1133 G HA2 -0.014 3.965 3.960 0.031 0.000 0.208 1133 G HA3 -0.014 3.965 3.960 0.031 0.000 0.208 1133 G C 1.046 175.959 174.900 0.021 0.000 1.152 1133 G CA 0.230 45.345 45.100 0.025 0.000 0.789 1133 G HN 0.628 nan 8.290 nan 0.000 0.531 1134 L N 0.157 121.385 121.223 0.009 0.000 2.640 1134 L HA 0.377 4.736 4.340 0.031 0.000 0.230 1134 L C 1.391 178.260 176.870 -0.002 0.000 1.123 1134 L CA -0.351 54.489 54.840 0.000 0.000 0.900 1134 L CB 0.287 42.333 42.059 -0.021 0.000 1.146 1134 L HN 0.146 nan 8.230 nan 0.000 0.484 1135 A N 1.130 123.956 122.820 0.009 0.000 2.328 1135 A HA 0.581 4.920 4.320 0.031 0.000 0.284 1135 A C 0.020 177.637 177.584 0.055 0.000 1.160 1135 A CA -0.360 51.689 52.037 0.020 0.000 0.818 1135 A CB 0.374 19.394 19.000 0.033 0.000 1.087 1135 A HN 0.150 nan 8.150 nan 0.000 0.504 1136 L N 1.433 122.701 121.223 0.075 0.000 2.488 1136 L HA 0.583 4.941 4.340 0.031 0.000 0.249 1136 L C 1.109 178.024 176.870 0.074 0.000 1.151 1136 L CA -0.673 54.221 54.840 0.091 0.000 0.806 1136 L CB 0.661 42.798 42.059 0.130 0.000 1.261 1136 L HN 0.777 nan 8.230 nan 0.000 0.484 1137 A N 0.193 123.028 122.820 0.024 0.000 2.332 1137 A HA 0.376 4.715 4.320 0.031 0.000 0.258 1137 A C -0.324 177.159 177.584 -0.167 0.000 1.087 1137 A CA -0.263 51.677 52.037 -0.160 0.000 0.802 1137 A CB 0.271 19.026 19.000 -0.409 0.000 1.042 1137 A HN 0.744 nan 8.150 nan 0.000 0.489 1138 E N -0.826 119.195 120.200 -0.298 0.000 2.244 1138 E HA 0.565 4.933 4.350 0.031 0.000 0.266 1138 E C -1.823 174.441 176.600 -0.560 0.000 0.914 1138 E CA -0.262 56.035 56.400 -0.172 0.000 0.794 1138 E CB 1.751 31.541 29.700 0.149 0.000 1.210 1138 E HN 0.604 nan 8.360 nan 0.000 0.414 1139 Y N -0.367 119.932 120.300 -0.001 0.000 2.477 1139 Y HA 0.459 5.055 4.550 0.076 0.000 0.347 1139 Y C -0.524 175.288 175.900 -0.146 0.000 0.981 1139 Y CA -1.019 57.026 58.100 -0.091 0.000 1.033 1139 Y CB 1.800 40.237 38.460 -0.039 0.000 1.245 1139 Y HN 0.161 nan 8.280 nan 0.000 0.455 1140 V N 4.730 124.562 119.914 -0.136 0.000 2.540 1140 V HA 0.552 4.690 4.120 0.031 0.000 0.302 1140 V C -0.246 175.627 176.094 -0.369 0.000 1.035 1140 V CA -0.820 61.244 62.300 -0.393 0.000 0.873 1140 V CB 1.534 32.957 31.823 -0.667 0.000 0.992 1140 V HN 0.678 nan 8.190 nan 0.000 0.428 1141 I N 0.876 121.223 120.570 -0.373 0.000 2.797 1141 I HA 0.617 4.806 4.170 0.031 0.000 0.307 1141 I C -0.539 175.231 176.117 -0.578 0.000 1.033 1141 I CA -0.634 60.469 61.300 -0.327 0.000 1.071 1141 I CB 2.193 40.143 38.000 -0.084 0.000 1.255 1141 I HN 0.506 nan 8.210 nan 0.000 0.445 1142 Y N 1.462 121.817 120.300 0.092 0.000 2.527 1142 Y HA 0.444 5.012 4.550 0.030 0.000 0.247 1142 Y C 0.243 176.214 175.900 0.117 0.000 1.138 1142 Y CA -0.468 57.695 58.100 0.106 0.000 1.228 1142 Y CB 0.662 39.184 38.460 0.103 0.000 1.252 1142 Y HN 0.398 nan 8.280 nan 0.000 0.531 1143 R N -0.461 120.155 120.500 0.194 0.000 2.480 1143 R HA 0.432 4.791 4.340 0.031 0.000 0.306 1143 R C 1.198 177.580 176.300 0.136 0.000 0.958 1143 R CA -0.267 55.929 56.100 0.161 0.000 0.861 1143 R CB 1.404 31.785 30.300 0.136 0.000 1.171 1143 R HN 0.226 nan 8.270 nan 0.000 0.445 1144 G N 1.708 110.610 108.800 0.171 0.000 2.448 1144 G HA2 -0.246 3.733 3.960 0.031 0.000 0.219 1144 G HA3 -0.246 3.733 3.960 0.031 0.000 0.219 1144 G C 0.563 175.600 174.900 0.229 0.000 1.127 1144 G CA 0.552 45.791 45.100 0.232 0.000 0.766 1144 G HN 0.577 nan 8.290 nan 0.000 0.552 1145 E N 0.216 120.519 120.200 0.173 0.000 2.482 1145 E HA 0.028 4.396 4.350 0.031 0.000 0.196 1145 E C 2.025 178.726 176.600 0.168 0.000 1.047 1145 E CA 0.286 56.788 56.400 0.169 0.000 0.869 1145 E CB 0.020 29.781 29.700 0.101 0.000 0.836 1145 E HN 0.463 nan 8.360 nan 0.000 0.520 1146 Q N 0.013 119.883 119.800 0.116 0.000 2.322 1146 Q HA 0.298 4.656 4.340 0.031 0.000 0.203 1146 Q C -0.427 175.653 176.000 0.134 0.000 0.923 1146 Q CA -0.086 55.763 55.803 0.077 0.000 0.949 1146 Q CB 0.637 29.364 28.738 -0.018 0.000 1.039 1146 Q HN 0.175 nan 8.270 nan 0.000 0.496 1147 A N 0.254 123.153 122.820 0.131 0.000 2.449 1147 A HA 0.550 4.889 4.320 0.031 0.000 0.302 1147 A C -2.077 175.542 177.584 0.058 0.000 1.048 1147 A CA -0.512 51.457 52.037 -0.113 0.000 0.708 1147 A CB 0.993 19.690 19.000 -0.506 0.000 1.274 1147 A HN 0.248 nan 8.150 nan 0.000 0.410 1148 Y N 3.768 123.856 120.300 -0.353 0.000 2.331 1148 Y HA 0.583 5.149 4.550 0.026 0.000 0.334 1148 Y C -2.450 173.423 175.900 -0.045 0.000 0.960 1148 Y CA -2.415 55.576 58.100 -0.181 0.000 1.130 1148 Y CB 2.624 40.854 38.460 -0.384 0.000 1.164 1148 Y HN 0.470 nan 8.280 nan 0.000 0.458 1149 P HA 0.074 nan 4.420 nan 0.000 0.260 1149 P C -0.104 176.933 177.300 -0.438 0.000 1.651 1149 P CA 0.310 63.234 63.100 -0.293 0.000 1.139 1149 P CB 0.820 32.319 31.700 -0.334 0.000 1.756 1150 E N 1.653 121.716 120.200 -0.228 0.000 2.051 1150 E HA -0.127 4.242 4.350 0.031 0.000 0.192 1150 E C -0.065 176.226 176.600 -0.515 0.000 0.991 1150 E CA 1.557 57.775 56.400 -0.303 0.000 0.799 1150 E CB -0.129 29.328 29.700 -0.405 0.000 0.748 1150 E HN 0.547 nan 8.360 nan 0.000 0.449 1151 Y N -0.479 119.836 120.300 0.026 0.000 2.425 1151 Y HA 0.356 4.919 4.550 0.022 0.000 0.344 1151 Y C -0.338 175.596 175.900 0.057 0.000 0.969 1151 Y CA -1.069 57.068 58.100 0.061 0.000 1.052 1151 Y CB 1.527 40.071 38.460 0.140 0.000 1.215 1151 Y HN -0.117 nan 8.280 nan 0.000 0.451 1152 L N 5.152 126.474 121.223 0.164 0.000 2.265 1152 L HA 0.601 4.959 4.340 0.031 0.000 0.289 1152 L C -1.163 175.773 176.870 0.110 0.000 1.033 1152 L CA -0.387 54.518 54.840 0.109 0.000 0.814 1152 L CB 0.157 42.240 42.059 0.040 0.000 1.203 1152 L HN 0.523 nan 8.230 nan 0.000 0.423 1153 I N 4.613 125.246 120.570 0.105 0.000 2.339 1153 I HA 0.336 4.525 4.170 0.031 0.000 0.290 1153 I C -0.139 176.047 176.117 0.115 0.000 0.994 1153 I CA -0.303 61.026 61.300 0.048 0.000 1.191 1153 I CB 1.574 39.547 38.000 -0.045 0.000 1.343 1153 I HN 0.527 nan 8.210 nan 0.000 0.458 1154 T N 6.290 120.890 114.554 0.076 0.000 2.767 1154 T HA 0.595 4.964 4.350 0.031 0.000 0.284 1154 T C -0.818 173.908 174.700 0.043 0.000 0.973 1154 T CA -0.403 61.721 62.100 0.039 0.000 0.996 1154 T CB 0.676 69.537 68.868 -0.012 0.000 0.927 1154 T HN 0.537 nan 8.240 nan 0.000 0.456 1155 Y N 0.390 120.579 120.300 -0.186 0.000 2.656 1155 Y HA 0.697 5.267 4.550 0.034 0.000 0.334 1155 Y C -1.302 174.519 175.900 -0.131 0.000 1.179 1155 Y CA -1.495 56.496 58.100 -0.182 0.000 1.050 1155 Y CB 1.293 39.599 38.460 -0.256 0.000 1.308 1155 Y HN 0.433 nan 8.280 nan 0.000 0.456 1156 Q N 2.558 122.360 119.800 0.002 0.000 2.377 1156 Q HA 0.620 4.978 4.340 0.031 0.000 0.271 1156 Q C -0.662 175.465 176.000 0.212 0.000 1.077 1156 Q CA -1.259 54.546 55.803 0.003 0.000 0.820 1156 Q CB 3.228 32.006 28.738 0.067 0.000 1.347 1156 Q HN 0.742 nan 8.270 nan 0.000 0.444 1157 I N -1.761 118.880 120.570 0.119 0.000 2.720 1157 I HA 0.368 4.556 4.170 0.031 0.000 0.287 1157 I C -0.452 175.814 176.117 0.249 0.000 1.090 1157 I CA -0.399 60.932 61.300 0.051 0.000 1.384 1157 I CB 0.536 38.324 38.000 -0.353 0.000 1.420 1157 I HN 0.423 nan 8.210 nan 0.000 0.575 1158 M N 4.597 124.326 119.600 0.215 0.000 2.294 1158 M HA 0.405 4.904 4.480 0.031 0.000 0.335 1158 M C -0.074 176.233 176.300 0.013 0.000 1.079 1158 M CA -0.565 54.805 55.300 0.118 0.000 0.982 1158 M CB 1.765 34.401 32.600 0.059 0.000 1.651 1158 M HN 0.611 nan 8.290 nan 0.000 0.437 1159 R N 3.766 123.963 120.500 -0.505 0.000 2.484 1159 R HA 0.215 4.574 4.340 0.031 0.000 0.293 1159 R C -2.350 173.805 176.300 -0.241 0.000 1.023 1159 R CA -1.072 54.582 56.100 -0.743 0.000 1.037 1159 R CB 0.177 29.819 30.300 -1.096 0.000 0.951 1159 R HN 0.307 nan 8.270 nan 0.000 0.418 1160 P HA 0.002 nan 4.420 nan 0.000 0.269 1160 P C -0.642 176.617 177.300 -0.068 0.000 1.209 1160 P CA 0.036 63.106 63.100 -0.050 0.000 0.776 1160 P CB 0.657 32.350 31.700 -0.013 0.000 0.876 1161 E N 0.000 120.170 120.200 -0.049 0.000 2.725 1161 E HA 0.000 4.369 4.350 0.031 0.000 0.291 1161 E CA 0.000 56.374 56.400 -0.043 0.000 0.976 1161 E CB 0.000 29.680 29.700 -0.034 0.000 0.812 1161 E HN 0.000 nan 8.360 nan 0.000 0.440