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 3kbu_1_C DATA FIRST_RESID 911 DATA SEQUENCE TGFLVSFMVD ARGGSMRGSR HNGLRVVIPP RTCAAPTRIT CRLVKPQKLS DATA SEQUENCE TPPPLAEEEG LASRIIALGP TGAQFLSPVI VEIPHFASHG XXXRELVVLR DATA SEQUENCE SENGSVWKEH RSXXGESYLD QILNGMDEEL GSLEELEKKR VCRIITTDFP DATA SEQUENCE LYFVIMSR 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 911 T HA 0.000 nan 4.350 nan 0.000 0.228 911 T C 0.000 174.702 174.700 0.004 0.000 1.109 911 T CA 0.000 62.090 62.100 -0.016 0.000 1.349 911 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 912 G N 0.817 109.622 108.800 0.009 0.000 2.527 912 G HA2 0.597 4.558 3.960 0.002 0.000 0.248 912 G HA3 0.597 4.558 3.960 0.002 0.000 0.248 912 G C -0.733 174.235 174.900 0.114 0.000 1.231 912 G CA -0.343 44.754 45.100 -0.006 0.000 0.838 912 G HN 0.738 nan 8.290 nan 0.000 0.570 913 F N -0.375 119.578 119.950 0.006 0.000 2.599 913 F HA 0.593 5.121 4.527 0.002 0.000 0.311 913 F C 0.272 176.124 175.800 0.086 0.000 1.076 913 F CA -1.423 56.629 58.000 0.087 0.000 0.937 913 F CB 1.200 40.337 39.000 0.227 0.000 1.282 913 F HN 0.273 nan 8.300 nan 0.000 0.460 914 L N 1.537 122.877 121.223 0.195 0.000 2.084 914 L HA 0.067 4.409 4.340 0.002 0.000 0.202 914 L C 1.499 178.535 176.870 0.277 0.000 1.074 914 L CA 1.246 56.146 54.840 0.101 0.000 0.757 914 L CB -0.205 41.910 42.059 0.094 0.000 0.918 914 L HN 0.775 nan 8.230 nan 0.000 0.444 915 V N -7.409 112.790 119.914 0.475 0.000 3.623 915 V HA 0.349 4.471 4.120 0.002 0.000 0.283 915 V C -0.017 176.244 176.094 0.278 0.000 1.643 915 V CA -0.355 62.203 62.300 0.431 0.000 1.121 915 V CB 0.419 32.367 31.823 0.207 0.000 0.933 915 V HN 0.147 nan 8.190 nan 0.000 0.420 916 S N 0.794 116.661 115.700 0.279 0.000 2.537 916 S HA 0.905 5.376 4.470 0.002 0.000 0.271 916 S C -1.500 173.164 174.600 0.107 0.000 1.148 916 S CA -0.307 57.890 58.200 -0.005 0.000 0.868 916 S CB 1.931 65.132 63.200 0.002 0.000 1.115 916 S HN 1.317 nan 8.310 nan 0.000 0.461 917 F N 0.749 120.635 119.950 -0.106 0.000 2.703 917 F HA 0.663 5.192 4.527 0.002 0.000 0.308 917 F C -1.121 174.658 175.800 -0.036 0.000 1.126 917 F CA -1.315 56.648 58.000 -0.060 0.000 0.959 917 F CB 0.838 39.779 39.000 -0.098 0.000 1.297 917 F HN 0.325 nan 8.300 nan 0.000 0.441 918 M N 3.126 122.827 119.600 0.168 0.000 2.185 918 M HA 0.551 5.032 4.480 0.002 0.000 0.357 918 M C -0.669 175.759 176.300 0.214 0.000 1.260 918 M CA -0.598 54.767 55.300 0.109 0.000 1.124 918 M CB 1.170 33.824 32.600 0.089 0.000 1.600 918 M HN 0.680 nan 8.290 nan 0.000 0.467 919 V N 4.287 124.295 119.914 0.158 0.000 2.962 919 V HA 0.685 4.806 4.120 0.002 0.000 0.313 919 V C -1.045 175.116 176.094 0.112 0.000 1.099 919 V CA -0.405 62.002 62.300 0.178 0.000 0.971 919 V CB 2.511 34.486 31.823 0.253 0.000 1.028 919 V HN 1.021 nan 8.190 nan 0.000 0.430 920 D N 3.609 124.066 120.400 0.096 0.000 2.961 920 D HA 0.547 5.189 4.640 0.002 0.000 0.257 920 D C 0.845 177.187 176.300 0.070 0.000 1.211 920 D CA 0.240 54.283 54.000 0.072 0.000 1.066 920 D CB 0.956 41.786 40.800 0.050 0.000 1.291 920 D HN 0.600 nan 8.370 nan 0.000 0.629 921 A N -0.760 122.091 122.820 0.052 0.000 2.067 921 A HA -0.074 4.247 4.320 0.002 0.000 0.219 921 A C 1.943 179.553 177.584 0.043 0.000 1.158 921 A CA 0.944 53.009 52.037 0.048 0.000 0.661 921 A CB -0.755 18.266 19.000 0.034 0.000 0.801 921 A HN 0.426 nan 8.150 nan 0.000 0.452 922 R N -0.677 119.847 120.500 0.040 0.000 2.241 922 R HA 0.161 4.502 4.340 0.002 0.000 0.224 922 R C 1.331 177.653 176.300 0.036 0.000 1.101 922 R CA 0.358 56.478 56.100 0.034 0.000 0.995 922 R CB -0.562 29.756 30.300 0.031 0.000 0.870 922 R HN 0.659 nan 8.270 nan 0.000 0.463 923 G N -0.226 108.604 108.800 0.049 0.000 2.698 923 G HA2 0.003 3.964 3.960 0.002 0.000 0.233 923 G HA3 0.003 3.964 3.960 0.002 0.000 0.233 923 G C -0.112 174.815 174.900 0.045 0.000 1.352 923 G CA -0.657 44.471 45.100 0.048 0.000 0.879 923 G HN 0.665 nan 8.290 nan 0.000 0.567 924 G N -2.221 106.595 108.800 0.027 0.000 2.361 924 G HA2 0.641 4.602 3.960 0.002 0.000 0.299 924 G HA3 0.641 4.602 3.960 0.002 0.000 0.299 924 G C -0.765 174.113 174.900 -0.037 0.000 1.544 924 G CA 0.763 45.862 45.100 -0.001 0.000 0.860 924 G HN 2.061 nan 8.290 nan 0.000 0.610 925 S N 0.512 116.171 115.700 -0.069 0.000 2.473 925 S HA 0.807 5.278 4.470 0.002 0.000 0.307 925 S C -0.119 174.391 174.600 -0.150 0.000 1.094 925 S CA -0.714 57.437 58.200 -0.083 0.000 1.070 925 S CB 0.703 63.876 63.200 -0.044 0.000 1.019 925 S HN 0.553 nan 8.310 nan 0.000 0.480 926 M N 4.216 123.701 119.600 -0.192 0.000 2.393 926 M HA 0.508 4.990 4.480 0.002 0.000 0.299 926 M C -0.567 175.778 176.300 0.074 0.000 1.103 926 M CA -0.319 54.865 55.300 -0.195 0.000 0.910 926 M CB 2.137 34.256 32.600 -0.801 0.000 1.659 926 M HN 0.650 nan 8.290 nan 0.000 0.445 927 R N -0.057 120.488 120.500 0.073 0.000 2.711 927 R HA 0.689 5.030 4.340 0.002 0.000 0.284 927 R C 0.410 176.553 176.300 -0.262 0.000 0.968 927 R CA -0.866 55.235 56.100 0.003 0.000 0.924 927 R CB 1.882 32.158 30.300 -0.040 0.000 1.162 927 R HN 0.922 nan 8.270 nan 0.000 0.465 928 G N 0.563 109.078 108.800 -0.475 0.000 2.313 928 G HA2 -0.023 3.939 3.960 0.002 0.000 0.250 928 G HA3 -0.023 3.939 3.960 0.002 0.000 0.250 928 G C 0.650 175.326 174.900 -0.374 0.000 1.281 928 G CA -0.362 44.297 45.100 -0.735 0.000 0.917 928 G HN 0.649 nan 8.290 nan 0.000 0.501 929 S N 2.591 118.091 115.700 -0.333 0.000 2.387 929 S HA -0.169 4.302 4.470 0.002 0.000 0.230 929 S C 2.281 176.745 174.600 -0.227 0.000 1.035 929 S CA 1.046 59.126 58.200 -0.201 0.000 1.014 929 S CB -0.073 63.044 63.200 -0.138 0.000 0.836 929 S HN 0.676 nan 8.310 nan 0.000 0.466 930 R N -0.030 120.283 120.500 -0.310 0.000 2.127 930 R HA 0.090 4.431 4.340 0.002 0.000 0.217 930 R C -0.057 175.792 176.300 -0.751 0.000 1.074 930 R CA 0.800 56.595 56.100 -0.508 0.000 0.991 930 R CB 0.190 30.146 30.300 -0.572 0.000 0.895 930 R HN 0.418 nan 8.270 nan 0.000 0.450 931 H N -0.316 118.679 119.070 -0.124 0.000 3.036 931 H HA 0.161 4.719 4.556 0.002 0.000 0.295 931 H C -0.219 175.042 175.328 -0.112 0.000 1.124 931 H CA -0.628 55.362 56.048 -0.095 0.000 1.507 931 H CB 1.180 30.896 29.762 -0.077 0.000 1.591 931 H HN -0.001 nan 8.280 nan 0.000 0.510 932 N N 1.844 120.540 118.700 -0.007 0.000 2.289 932 N HA -0.096 4.645 4.740 0.002 0.000 0.184 932 N C 1.987 177.487 175.510 -0.016 0.000 1.016 932 N CA 1.165 54.194 53.050 -0.035 0.000 0.872 932 N CB 0.149 38.617 38.487 -0.031 0.000 0.973 932 N HN 0.739 nan 8.380 nan 0.000 0.433 933 G N -0.416 108.389 108.800 0.008 0.000 2.880 933 G HA2 0.050 4.011 3.960 0.002 0.000 0.209 933 G HA3 0.050 4.011 3.960 0.002 0.000 0.209 933 G C 0.475 175.380 174.900 0.007 0.000 1.157 933 G CA -0.286 44.814 45.100 0.000 0.000 0.779 933 G HN 0.229 nan 8.290 nan 0.000 0.539 934 L N 0.685 121.919 121.223 0.018 0.000 2.331 934 L HA 0.649 4.990 4.340 0.002 0.000 0.278 934 L C 0.065 176.980 176.870 0.074 0.000 1.106 934 L CA -0.730 54.136 54.840 0.043 0.000 0.824 934 L CB 0.891 42.982 42.059 0.053 0.000 1.142 934 L HN 0.016 nan 8.230 nan 0.000 0.443 935 R N 3.449 124.015 120.500 0.111 0.000 2.584 935 R HA 0.689 5.030 4.340 0.002 0.000 0.276 935 R C -2.077 174.300 176.300 0.128 0.000 1.046 935 R CA -0.657 55.513 56.100 0.116 0.000 0.906 935 R CB 2.143 32.472 30.300 0.049 0.000 1.215 935 R HN 0.456 nan 8.270 nan 0.000 0.449 936 V N 4.307 124.297 119.914 0.127 0.000 2.525 936 V HA 0.432 4.554 4.120 0.002 0.000 0.299 936 V C -0.831 175.280 176.094 0.029 0.000 1.034 936 V CA -0.778 61.585 62.300 0.105 0.000 0.863 936 V CB 1.966 33.920 31.823 0.218 0.000 0.999 936 V HN 0.486 nan 8.190 nan 0.000 0.423 937 V N 6.230 126.153 119.914 0.016 0.000 2.349 937 V HA 0.503 4.624 4.120 0.002 0.000 0.284 937 V C -0.220 175.852 176.094 -0.037 0.000 1.014 937 V CA -0.313 61.979 62.300 -0.013 0.000 0.826 937 V CB 1.651 33.465 31.823 -0.014 0.000 1.009 937 V HN 0.715 nan 8.190 nan 0.000 0.431 938 I N 7.194 127.750 120.570 -0.023 0.000 2.337 938 I HA 0.340 4.512 4.170 0.002 0.000 0.285 938 I C -2.348 173.752 176.117 -0.029 0.000 1.041 938 I CA -1.899 59.360 61.300 -0.067 0.000 1.199 938 I CB 1.920 39.918 38.000 -0.003 0.000 1.370 938 I HN 0.375 nan 8.210 nan 0.000 0.470 939 P HA 0.131 nan 4.420 nan 0.000 0.270 939 P C -2.464 174.842 177.300 0.009 0.000 1.223 939 P CA -1.029 62.064 63.100 -0.012 0.000 0.785 939 P CB -0.203 31.488 31.700 -0.015 0.000 0.923 940 P HA 0.027 nan 4.420 nan 0.000 0.267 940 P C 0.191 177.508 177.300 0.028 0.000 1.200 940 P CA 0.426 63.541 63.100 0.024 0.000 0.772 940 P CB 0.117 31.828 31.700 0.019 0.000 0.855 941 R N -0.615 119.906 120.500 0.035 0.000 3.953 941 R HA -0.158 4.183 4.340 0.002 0.000 0.340 941 R C 0.948 177.276 176.300 0.047 0.000 1.195 941 R CA 1.657 57.779 56.100 0.036 0.000 0.929 941 R CB -3.122 27.194 30.300 0.027 0.000 1.402 941 R HN 0.710 nan 8.270 nan 0.000 0.540 942 T N -4.554 110.037 114.554 0.062 0.000 3.023 942 T HA 0.127 4.478 4.350 0.002 0.000 0.249 942 T C 1.108 175.925 174.700 0.196 0.000 1.050 942 T CA 0.455 62.612 62.100 0.096 0.000 1.088 942 T CB 0.360 69.254 68.868 0.042 0.000 0.946 942 T HN 0.340 nan 8.240 nan 0.000 0.480 943 C N 2.417 121.828 119.300 0.185 0.000 2.281 943 C HA 0.840 5.302 4.460 0.002 0.000 0.325 943 C C 1.791 176.830 174.990 0.081 0.000 1.282 943 C CA -0.408 58.733 59.018 0.206 0.000 1.640 943 C CB -0.188 27.696 27.740 0.239 0.000 2.288 943 C HN 0.634 nan 8.230 nan 0.000 0.507 944 A N 4.039 126.873 122.820 0.024 0.000 2.167 944 A HA 0.587 4.908 4.320 0.002 0.000 0.214 944 A C 0.893 178.475 177.584 -0.003 0.000 1.151 944 A CA 1.040 53.078 52.037 0.000 0.000 0.735 944 A CB -0.101 18.881 19.000 -0.029 0.000 0.802 944 A HN 1.618 nan 8.150 nan 0.000 0.467 945 A N -1.322 121.498 122.820 -0.000 0.000 2.597 945 A HA 0.615 4.936 4.320 0.002 0.000 0.292 945 A C -3.284 174.306 177.584 0.010 0.000 1.057 945 A CA -1.336 50.700 52.037 -0.002 0.000 0.674 945 A CB 0.206 19.194 19.000 -0.020 0.000 1.278 945 A HN -0.053 nan 8.150 nan 0.000 0.416 946 P HA 0.318 nan 4.420 nan 0.000 0.262 946 P C -0.470 176.835 177.300 0.007 0.000 1.199 946 P CA 0.832 63.944 63.100 0.020 0.000 0.763 946 P CB 0.600 32.310 31.700 0.017 0.000 0.790 947 T N 3.348 117.911 114.554 0.015 0.000 2.912 947 T HA 0.411 4.763 4.350 0.002 0.000 0.299 947 T C -0.558 174.129 174.700 -0.022 0.000 1.052 947 T CA -0.774 61.322 62.100 -0.006 0.000 0.996 947 T CB 1.468 70.339 68.868 0.005 0.000 1.070 947 T HN 0.271 nan 8.240 nan 0.000 0.465 948 R N 3.749 124.219 120.500 -0.050 0.000 2.215 948 R HA 0.425 4.767 4.340 0.002 0.000 0.337 948 R C -0.601 175.604 176.300 -0.158 0.000 1.010 948 R CA -0.571 55.468 56.100 -0.103 0.000 0.871 948 R CB 0.123 30.381 30.300 -0.069 0.000 1.134 948 R HN 0.426 nan 8.270 nan 0.000 0.477 949 I N 4.287 124.656 120.570 -0.335 0.000 2.428 949 I HA 0.196 4.367 4.170 0.002 0.000 0.289 949 I C 0.572 176.373 176.117 -0.527 0.000 1.019 949 I CA -0.072 60.980 61.300 -0.414 0.000 1.351 949 I CB 1.461 38.980 38.000 -0.802 0.000 1.412 949 I HN 0.722 nan 8.210 nan 0.000 0.513 950 T N 2.097 116.459 114.554 -0.320 0.000 2.893 950 T HA 0.557 4.909 4.350 0.002 0.000 0.291 950 T C -0.713 173.874 174.700 -0.188 0.000 1.028 950 T CA -0.768 61.197 62.100 -0.224 0.000 0.995 950 T CB 1.870 70.675 68.868 -0.105 0.000 1.051 950 T HN 0.736 nan 8.240 nan 0.000 0.470 951 C N 3.344 122.614 119.300 -0.049 0.000 2.620 951 C HA 0.702 5.163 4.460 0.002 0.000 0.356 951 C C -0.691 174.389 174.990 0.151 0.000 1.082 951 C CA -0.492 58.552 59.018 0.043 0.000 1.293 951 C CB -0.245 27.562 27.740 0.112 0.000 1.836 951 C HN 1.069 nan 8.230 nan 0.000 0.453 952 R N 4.252 124.815 120.500 0.104 0.000 2.711 952 R HA 0.760 5.101 4.340 0.002 0.000 0.284 952 R C -1.194 175.169 176.300 0.105 0.000 0.968 952 R CA -0.652 55.517 56.100 0.114 0.000 0.924 952 R CB 1.642 32.000 30.300 0.097 0.000 1.162 952 R HN 0.678 nan 8.270 nan 0.000 0.465 953 L N 2.681 123.957 121.223 0.088 0.000 2.276 953 L HA 0.472 4.813 4.340 0.002 0.000 0.286 953 L C -0.688 176.211 176.870 0.048 0.000 1.024 953 L CA -0.883 53.990 54.840 0.056 0.000 0.826 953 L CB 1.494 43.564 42.059 0.019 0.000 1.211 953 L HN 0.229 nan 8.230 nan 0.000 0.422 954 V N 2.981 122.917 119.914 0.038 0.000 2.483 954 V HA 0.319 4.441 4.120 0.002 0.000 0.295 954 V C 0.343 176.432 176.094 -0.008 0.000 1.035 954 V CA -0.980 61.333 62.300 0.021 0.000 0.896 954 V CB 2.051 33.886 31.823 0.020 0.000 0.986 954 V HN 0.612 nan 8.190 nan 0.000 0.447 955 K N 5.557 125.958 120.400 0.001 0.000 2.368 955 K HA 0.185 4.506 4.320 0.002 0.000 0.282 955 K C -1.495 175.088 176.600 -0.029 0.000 1.035 955 K CA -1.343 54.943 56.287 -0.002 0.000 0.973 955 K CB 1.169 33.675 32.500 0.011 0.000 0.957 955 K HN 0.383 nan 8.250 nan 0.000 0.474 956 P HA -0.249 nan 4.420 nan 0.000 0.217 956 P C 1.018 178.289 177.300 -0.048 0.000 1.148 956 P CA 1.396 64.455 63.100 -0.069 0.000 0.828 956 P CB 0.153 31.814 31.700 -0.067 0.000 0.783 957 Q N -0.715 119.072 119.800 -0.023 0.000 2.482 957 Q HA -0.060 4.282 4.340 0.002 0.000 0.209 957 Q C 1.358 177.357 176.000 -0.001 0.000 0.961 957 Q CA 0.907 56.705 55.803 -0.010 0.000 0.945 957 Q CB -0.345 28.391 28.738 -0.003 0.000 1.012 957 Q HN 0.157 nan 8.270 nan 0.000 0.515 958 K N 0.321 120.719 120.400 -0.004 0.000 2.217 958 K HA 0.073 4.394 4.320 0.002 0.000 0.202 958 K C 0.456 177.067 176.600 0.018 0.000 1.051 958 K CA 0.121 56.414 56.287 0.010 0.000 0.952 958 K CB -0.038 32.470 32.500 0.014 0.000 0.736 958 K HN 0.199 nan 8.250 nan 0.000 0.453 959 L N 1.313 122.535 121.223 -0.002 0.000 2.397 959 L HA 0.008 4.349 4.340 0.002 0.000 0.271 959 L C 1.520 178.424 176.870 0.057 0.000 1.148 959 L CA 0.478 55.334 54.840 0.027 0.000 0.825 959 L CB 1.272 43.321 42.059 -0.016 0.000 1.117 959 L HN 0.062 nan 8.230 nan 0.000 0.456 960 S N -0.481 115.271 115.700 0.087 0.000 2.414 960 S HA -0.017 4.454 4.470 0.002 0.000 0.227 960 S C 0.716 175.368 174.600 0.086 0.000 1.022 960 S CA 0.655 58.900 58.200 0.075 0.000 0.958 960 S CB -0.430 62.811 63.200 0.069 0.000 0.797 960 S HN 0.738 nan 8.310 nan 0.000 0.493 961 T N 0.959 115.592 114.554 0.132 0.000 2.934 961 T HA 0.638 4.989 4.350 0.002 0.000 0.328 961 T C -3.189 171.666 174.700 0.258 0.000 1.068 961 T CA -2.124 60.075 62.100 0.165 0.000 1.018 961 T CB 1.752 70.724 68.868 0.173 0.000 1.009 961 T HN -0.028 nan 8.240 nan 0.000 0.471 962 P HA 0.475 nan 4.420 nan 0.000 0.282 962 P C -2.849 174.343 177.300 -0.180 0.000 1.287 962 P CA -2.117 60.990 63.100 0.012 0.000 0.792 962 P CB -0.580 31.073 31.700 -0.078 0.000 1.163 963 P HA 0.202 nan 4.420 nan 0.000 0.267 963 P C -2.297 174.754 177.300 -0.415 0.000 1.209 963 P CA -0.796 61.649 63.100 -1.092 0.000 0.763 963 P CB -1.218 29.732 31.700 -1.250 0.000 0.816 964 P HA 0.126 nan 4.420 nan 0.000 0.267 964 P C -0.755 176.484 177.300 -0.102 0.000 1.209 964 P CA 0.510 63.558 63.100 -0.087 0.000 0.763 964 P CB 0.360 32.060 31.700 0.001 0.000 0.816 965 L N 2.120 123.293 121.223 -0.083 0.000 2.346 965 L HA 0.730 5.072 4.340 0.002 0.000 0.274 965 L C 0.663 177.508 176.870 -0.040 0.000 1.007 965 L CA -1.148 53.650 54.840 -0.070 0.000 0.818 965 L CB 1.847 43.859 42.059 -0.079 0.000 1.284 965 L HN 0.306 nan 8.230 nan 0.000 0.424 966 A N 1.665 124.466 122.820 -0.032 0.000 2.249 966 A HA 0.289 4.611 4.320 0.002 0.000 0.281 966 A C 1.056 178.626 177.584 -0.024 0.000 1.127 966 A CA -0.206 51.819 52.037 -0.021 0.000 0.833 966 A CB 0.253 19.244 19.000 -0.015 0.000 1.140 966 A HN 0.920 nan 8.150 nan 0.000 0.502 967 E N 0.062 120.252 120.200 -0.017 0.000 2.086 967 E HA -0.216 4.135 4.350 0.002 0.000 0.200 967 E C 0.518 177.105 176.600 -0.021 0.000 1.012 967 E CA 1.799 58.189 56.400 -0.016 0.000 0.812 967 E CB -0.074 29.619 29.700 -0.011 0.000 0.743 967 E HN 0.737 nan 8.360 nan 0.000 0.453 968 E N 0.665 120.849 120.200 -0.026 0.000 2.423 968 E HA 0.108 4.459 4.350 0.002 0.000 0.198 968 E C -0.558 176.010 176.600 -0.053 0.000 1.038 968 E CA -0.069 56.309 56.400 -0.037 0.000 1.011 968 E CB 0.381 30.061 29.700 -0.032 0.000 1.118 968 E HN 0.270 nan 8.360 nan 0.000 0.451 969 E N 0.070 120.240 120.200 -0.050 0.000 2.207 969 E HA 0.602 4.954 4.350 0.002 0.000 0.270 969 E C -0.109 176.454 176.600 -0.062 0.000 0.927 969 E CA -0.751 55.613 56.400 -0.060 0.000 0.799 969 E CB 2.093 31.761 29.700 -0.054 0.000 1.172 969 E HN 0.110 nan 8.360 nan 0.000 0.404 970 G N 1.164 109.924 108.800 -0.067 0.000 2.690 970 G HA2 0.500 4.461 3.960 0.002 0.000 0.291 970 G HA3 0.500 4.461 3.960 0.002 0.000 0.291 970 G C -1.174 173.707 174.900 -0.031 0.000 1.403 970 G CA -0.808 44.269 45.100 -0.038 0.000 0.864 970 G HN 0.303 nan 8.290 nan 0.000 0.480 971 L N 0.774 121.999 121.223 0.003 0.000 2.326 971 L HA 0.501 4.843 4.340 0.002 0.000 0.278 971 L C 1.139 178.034 176.870 0.041 0.000 1.092 971 L CA -0.599 54.227 54.840 -0.025 0.000 0.810 971 L CB 1.859 43.893 42.059 -0.042 0.000 1.153 971 L HN 0.699 nan 8.230 nan 0.000 0.439 972 A N 1.904 124.656 122.820 -0.114 0.000 2.470 972 A HA 0.377 4.698 4.320 0.002 0.000 0.251 972 A C 0.448 177.565 177.584 -0.779 0.000 1.245 972 A CA 0.287 52.178 52.037 -0.243 0.000 0.932 972 A CB 0.152 19.075 19.000 -0.129 0.000 1.037 972 A HN 0.720 nan 8.150 nan 0.000 0.522 973 S N -1.415 113.916 115.700 -0.615 0.000 2.672 973 S HA 0.629 5.100 4.470 0.002 0.000 0.271 973 S C -0.520 173.910 174.600 -0.284 0.000 1.171 973 S CA -0.893 56.934 58.200 -0.623 0.000 0.817 973 S CB 0.879 63.889 63.200 -0.316 0.000 1.150 973 S HN 0.321 nan 8.310 nan 0.000 0.478 974 R N -0.178 120.222 120.500 -0.166 0.000 2.738 974 R HA 0.391 4.733 4.340 0.002 0.000 0.275 974 R C -0.055 176.216 176.300 -0.048 0.000 1.121 974 R CA -0.653 55.413 56.100 -0.057 0.000 1.207 974 R CB 0.104 30.391 30.300 -0.021 0.000 1.141 974 R HN 0.547 nan 8.270 nan 0.000 0.571 975 I N 2.248 122.798 120.570 -0.034 0.000 2.588 975 I HA 0.041 4.212 4.170 0.002 0.000 0.283 975 I C 0.530 176.694 176.117 0.078 0.000 1.119 975 I CA 0.256 61.557 61.300 0.002 0.000 1.419 975 I CB -0.023 37.906 38.000 -0.118 0.000 1.394 975 I HN 0.395 nan 8.210 nan 0.000 0.562 976 I N 5.236 125.911 120.570 0.174 0.000 2.339 976 I HA 0.435 4.607 4.170 0.002 0.000 0.290 976 I C 0.178 176.452 176.117 0.261 0.000 0.994 976 I CA -0.290 61.120 61.300 0.184 0.000 1.191 976 I CB 1.638 39.739 38.000 0.169 0.000 1.343 976 I HN 0.675 nan 8.210 nan 0.000 0.458 977 A N 8.222 131.159 122.820 0.195 0.000 2.328 977 A HA 0.732 5.053 4.320 0.002 0.000 0.318 977 A C -0.665 176.910 177.584 -0.015 0.000 1.347 977 A CA -0.429 51.705 52.037 0.161 0.000 0.842 977 A CB 0.228 19.362 19.000 0.223 0.000 1.148 977 A HN 0.664 nan 8.150 nan 0.000 0.499 978 L N 2.461 123.593 121.223 -0.153 0.000 2.307 978 L HA 0.747 5.089 4.340 0.002 0.000 0.282 978 L C 0.767 177.359 176.870 -0.464 0.000 1.051 978 L CA -0.356 54.183 54.840 -0.501 0.000 0.804 978 L CB 1.949 43.366 42.059 -1.071 0.000 1.197 978 L HN 0.735 nan 8.230 nan 0.000 0.431 979 G N 2.308 110.907 108.800 -0.334 0.000 2.642 979 G HA2 0.679 4.640 3.960 0.002 0.000 0.293 979 G HA3 0.679 4.640 3.960 0.002 0.000 0.293 979 G C -3.073 171.889 174.900 0.105 0.000 1.341 979 G CA -1.440 43.627 45.100 -0.054 0.000 0.916 979 G HN 0.242 nan 8.290 nan 0.000 0.474 980 P HA 0.231 nan 4.420 nan 0.000 0.276 980 P C 0.256 177.625 177.300 0.114 0.000 1.230 980 P CA -0.034 63.105 63.100 0.066 0.000 0.776 980 P CB 0.643 32.349 31.700 0.011 0.000 0.888 981 T N 2.694 117.260 114.554 0.021 0.000 2.849 981 T HA 0.257 4.608 4.350 0.002 0.000 0.289 981 T C 1.455 176.152 174.700 -0.005 0.000 1.010 981 T CA 1.432 63.528 62.100 -0.007 0.000 1.161 981 T CB -0.606 68.206 68.868 -0.093 0.000 0.989 981 T HN 0.855 nan 8.240 nan 0.000 0.523 982 G N 1.798 110.607 108.800 0.015 0.000 2.175 982 G HA2 -0.046 3.915 3.960 0.002 0.000 0.244 982 G HA3 -0.046 3.915 3.960 0.002 0.000 0.244 982 G C 0.264 175.109 174.900 -0.092 0.000 0.982 982 G CA -0.161 44.915 45.100 -0.040 0.000 0.641 982 G HN 1.235 nan 8.290 nan 0.000 0.527 983 A N 0.319 123.073 122.820 -0.111 0.000 2.477 983 A HA 0.579 4.901 4.320 0.002 0.000 0.246 983 A C 0.513 177.777 177.584 -0.533 0.000 1.078 983 A CA 0.439 52.250 52.037 -0.377 0.000 0.770 983 A CB 0.312 18.999 19.000 -0.522 0.000 1.011 983 A HN 0.382 nan 8.150 nan 0.000 0.494 984 Q N 1.460 120.935 119.800 -0.542 0.000 2.293 984 Q HA 0.532 4.873 4.340 0.002 0.000 0.261 984 Q C -1.347 174.278 176.000 -0.625 0.000 0.960 984 Q CA -0.004 55.547 55.803 -0.419 0.000 0.882 984 Q CB 1.680 30.287 28.738 -0.218 0.000 1.275 984 Q HN 0.628 nan 8.270 nan 0.000 0.445 985 F N 0.707 120.559 119.950 -0.163 0.000 2.440 985 F HA 0.290 4.818 4.527 0.002 0.000 0.328 985 F C 1.444 177.198 175.800 -0.077 0.000 1.070 985 F CA -0.800 57.127 58.000 -0.123 0.000 1.011 985 F CB 0.875 39.794 39.000 -0.135 0.000 1.226 985 F HN 0.379 nan 8.300 nan 0.000 0.491 986 L N 0.631 121.930 121.223 0.127 0.000 2.552 986 L HA 0.116 4.458 4.340 0.002 0.000 0.227 986 L C 0.449 177.353 176.870 0.057 0.000 1.146 986 L CA 0.493 55.368 54.840 0.057 0.000 0.858 986 L CB -0.439 41.642 42.059 0.037 0.000 0.969 986 L HN 0.577 nan 8.230 nan 0.000 0.451 987 S N -1.276 114.473 115.700 0.082 0.000 2.558 987 S HA 0.408 4.879 4.470 0.002 0.000 0.277 987 S C -2.893 171.727 174.600 0.032 0.000 1.143 987 S CA -1.200 57.026 58.200 0.044 0.000 0.865 987 S CB 1.580 64.796 63.200 0.028 0.000 1.102 987 S HN -0.262 nan 8.310 nan 0.000 0.454 988 P HA 0.083 nan 4.420 nan 0.000 0.263 988 P C -0.047 177.201 177.300 -0.086 0.000 1.168 988 P CA 0.094 63.187 63.100 -0.011 0.000 0.759 988 P CB -0.025 31.678 31.700 0.005 0.000 0.782 989 V N 1.395 121.209 119.914 -0.166 0.000 2.769 989 V HA 0.628 4.750 4.120 0.002 0.000 0.312 989 V C -0.063 175.972 176.094 -0.098 0.000 1.058 989 V CA -1.055 61.099 62.300 -0.244 0.000 0.952 989 V CB 1.907 33.386 31.823 -0.573 0.000 1.019 989 V HN 0.259 nan 8.190 nan 0.000 0.445 990 I N 2.603 123.134 120.570 -0.065 0.000 2.404 990 I HA 0.648 4.819 4.170 0.002 0.000 0.293 990 I C -0.794 175.316 176.117 -0.010 0.000 0.992 990 I CA -0.825 60.460 61.300 -0.024 0.000 1.149 990 I CB 2.077 40.070 38.000 -0.012 0.000 1.315 990 I HN 0.453 nan 8.210 nan 0.000 0.446 991 V N 5.385 125.285 119.914 -0.023 0.000 2.588 991 V HA 0.381 4.502 4.120 0.002 0.000 0.304 991 V C -0.496 175.577 176.094 -0.035 0.000 1.042 991 V CA -0.695 61.596 62.300 -0.015 0.000 0.877 991 V CB 1.925 33.714 31.823 -0.056 0.000 0.996 991 V HN 0.679 nan 8.190 nan 0.000 0.425 992 E N 4.671 124.872 120.200 0.001 0.000 2.171 992 E HA 0.613 4.964 4.350 0.002 0.000 0.271 992 E C -1.274 175.326 176.600 0.001 0.000 0.916 992 E CA -0.660 55.738 56.400 -0.004 0.000 0.774 992 E CB 2.103 31.808 29.700 0.008 0.000 1.128 992 E HN 0.383 nan 8.360 nan 0.000 0.403 993 I N 4.098 124.660 120.570 -0.013 0.000 2.466 993 I HA 0.349 4.520 4.170 0.002 0.000 0.289 993 I C -2.484 173.627 176.117 -0.010 0.000 1.026 993 I CA -2.999 58.291 61.300 -0.017 0.000 1.078 993 I CB 1.298 39.275 38.000 -0.039 0.000 1.249 993 I HN 0.225 nan 8.210 nan 0.000 0.429 994 P HA 0.375 nan 4.420 nan 0.000 0.282 994 P C -1.116 176.119 177.300 -0.108 0.000 1.249 994 P CA 0.049 63.092 63.100 -0.094 0.000 0.806 994 P CB 0.627 32.273 31.700 -0.089 0.000 0.984 995 H N -0.549 118.450 119.070 -0.117 0.000 2.864 995 H HA 0.648 5.205 4.556 0.002 0.000 0.354 995 H C -0.706 174.588 175.328 -0.057 0.000 1.208 995 H CA -0.938 54.970 56.048 -0.233 0.000 1.191 995 H CB 0.073 29.721 29.762 -0.190 0.000 1.889 995 H HN 0.055 nan 8.280 nan 0.000 0.574 996 F N 0.510 120.571 119.950 0.185 0.000 2.403 996 F HA 0.504 5.032 4.527 0.002 0.000 0.320 996 F C 1.215 177.142 175.800 0.213 0.000 1.176 996 F CA -0.640 57.434 58.000 0.123 0.000 1.206 996 F CB 0.172 39.245 39.000 0.122 0.000 1.235 996 F HN 0.841 nan 8.300 nan 0.000 0.565 997 A N 1.051 124.072 122.820 0.336 0.000 2.483 997 A HA 0.439 4.760 4.320 0.002 0.000 0.238 997 A C 0.267 178.048 177.584 0.328 0.000 1.070 997 A CA -0.015 52.181 52.037 0.264 0.000 0.770 997 A CB -0.325 18.768 19.000 0.156 0.000 1.008 997 A HN 0.823 nan 8.150 nan 0.000 0.497 998 S N 0.725 116.573 115.700 0.247 0.000 2.687 998 S HA 0.750 5.221 4.470 0.002 0.000 0.283 998 S C -0.466 174.247 174.600 0.189 0.000 1.170 998 S CA -0.292 58.020 58.200 0.186 0.000 1.008 998 S CB 0.757 63.986 63.200 0.048 0.000 1.026 998 S HN 1.199 nan 8.310 nan 0.000 0.541 999 H N -1.862 117.235 119.070 0.045 0.000 2.974 999 H HA 0.839 5.396 4.556 0.002 0.000 0.366 999 H C -0.022 175.317 175.328 0.017 0.000 1.155 999 H CA -0.631 55.433 56.048 0.027 0.000 1.186 999 H CB 1.150 30.924 29.762 0.020 0.000 1.799 999 H HN 1.259 nan 8.280 nan 0.000 0.541 1005 E N 1.580 121.756 120.200 -0.039 0.000 2.183 1005 E HA 0.441 4.792 4.350 0.002 0.000 0.271 1005 E C -1.193 175.367 176.600 -0.068 0.000 0.919 1005 E CA -0.426 55.949 56.400 -0.042 0.000 0.781 1005 E CB 1.483 31.166 29.700 -0.029 0.000 1.140 1005 E HN 0.042 nan 8.360 nan 0.000 0.402 1006 L N 4.343 125.516 121.223 -0.083 0.000 2.322 1006 L HA 0.576 4.918 4.340 0.002 0.000 0.281 1006 L C -0.257 176.573 176.870 -0.066 0.000 1.014 1006 L CA -1.006 53.762 54.840 -0.120 0.000 0.815 1006 L CB 1.619 43.546 42.059 -0.220 0.000 1.247 1006 L HN 0.365 nan 8.230 nan 0.000 0.421 1007 V N 1.361 121.247 119.914 -0.047 0.000 3.078 1007 V HA 0.692 4.813 4.120 0.002 0.000 0.311 1007 V C -0.712 175.402 176.094 0.034 0.000 1.138 1007 V CA -0.659 61.646 62.300 0.007 0.000 1.007 1007 V CB 2.360 34.198 31.823 0.024 0.000 1.045 1007 V HN 0.376 nan 8.190 nan 0.000 0.432 1008 V N 4.294 124.270 119.914 0.104 0.000 2.435 1008 V HA 0.556 4.677 4.120 0.002 0.000 0.290 1008 V C -0.012 176.240 176.094 0.263 0.000 1.030 1008 V CA -0.436 61.967 62.300 0.171 0.000 0.881 1008 V CB 1.235 33.178 31.823 0.200 0.000 0.983 1008 V HN 0.814 nan 8.190 nan 0.000 0.445 1009 L N 5.688 127.092 121.223 0.302 0.000 2.330 1009 L HA 0.795 5.136 4.340 0.002 0.000 0.271 1009 L C -0.040 177.121 176.870 0.485 0.000 1.013 1009 L CA -0.772 54.292 54.840 0.374 0.000 0.816 1009 L CB 2.028 44.292 42.059 0.342 0.000 1.287 1009 L HN 0.758 nan 8.230 nan 0.000 0.435 1010 R N 0.558 121.269 120.500 0.351 0.000 2.771 1010 R HA 0.731 5.073 4.340 0.002 0.000 0.274 1010 R C -1.303 174.884 176.300 -0.189 0.000 0.987 1010 R CA -0.704 55.400 56.100 0.006 0.000 0.908 1010 R CB 2.028 32.156 30.300 -0.286 0.000 1.213 1010 R HN 0.492 nan 8.270 nan 0.000 0.468 1011 S N 0.445 115.806 115.700 -0.566 0.000 2.594 1011 S HA 0.199 4.670 4.470 0.002 0.000 0.296 1011 S C 0.165 174.452 174.600 -0.521 0.000 1.124 1011 S CA -0.685 57.063 58.200 -0.752 0.000 1.011 1011 S CB 1.701 63.942 63.200 -1.599 0.000 1.016 1011 S HN 0.700 nan 8.310 nan 0.000 0.485 1012 E N 3.581 123.563 120.200 -0.364 0.000 2.047 1012 E HA -0.091 4.261 4.350 0.002 0.000 0.191 1012 E C 1.157 177.582 176.600 -0.291 0.000 0.987 1012 E CA 1.513 57.746 56.400 -0.278 0.000 0.799 1012 E CB -0.192 29.398 29.700 -0.183 0.000 0.752 1012 E HN 0.884 nan 8.360 nan 0.000 0.449 1013 N N -1.818 116.715 118.700 -0.279 0.000 2.159 1013 N HA 0.136 4.877 4.740 0.002 0.000 0.217 1013 N C 1.034 176.397 175.510 -0.245 0.000 1.223 1013 N CA 0.804 53.711 53.050 -0.238 0.000 0.896 1013 N CB 1.138 39.531 38.487 -0.156 0.000 1.064 1013 N HN 0.163 nan 8.380 nan 0.000 0.518 1014 G N -0.340 108.273 108.800 -0.312 0.000 2.218 1014 G HA2 -0.305 3.656 3.960 0.002 0.000 0.216 1014 G HA3 -0.305 3.656 3.960 0.002 0.000 0.216 1014 G C 0.936 175.774 174.900 -0.104 0.000 0.994 1014 G CA 0.509 45.500 45.100 -0.181 0.000 0.637 1014 G HN 0.653 nan 8.290 nan 0.000 0.505 1015 S N -1.239 114.379 115.700 -0.137 0.000 2.492 1015 S HA 0.586 5.057 4.470 0.002 0.000 0.218 1015 S C 0.567 175.140 174.600 -0.046 0.000 1.016 1015 S CA 0.715 58.893 58.200 -0.037 0.000 0.916 1015 S CB 1.014 64.207 63.200 -0.012 0.000 0.791 1015 S HN 0.906 nan 8.310 nan 0.000 0.513 1016 V N 1.858 121.660 119.914 -0.187 0.000 2.531 1016 V HA 0.458 4.579 4.120 0.002 0.000 0.301 1016 V C -1.650 174.309 176.094 -0.225 0.000 1.034 1016 V CA -0.899 61.343 62.300 -0.096 0.000 0.865 1016 V CB 1.221 33.012 31.823 -0.054 0.000 0.995 1016 V HN 0.510 nan 8.190 nan 0.000 0.424 1017 W N 5.030 126.346 121.300 0.027 0.000 2.376 1017 W HA 0.688 5.348 4.660 0.001 0.000 0.312 1017 W C 0.224 176.761 176.519 0.030 0.000 1.060 1017 W CA -0.578 56.786 57.345 0.031 0.000 1.221 1017 W CB 1.451 30.932 29.460 0.035 0.000 1.281 1017 W HN 0.532 nan 8.180 nan 0.000 0.456 1018 K N 0.936 121.468 120.400 0.220 0.000 2.350 1018 K HA 0.604 4.926 4.320 0.002 0.000 0.241 1018 K C -0.626 176.089 176.600 0.192 0.000 0.994 1018 K CA -1.094 55.290 56.287 0.162 0.000 0.839 1018 K CB 2.159 34.712 32.500 0.088 0.000 1.244 1018 K HN 0.404 nan 8.250 nan 0.000 0.443 1019 E N 1.082 121.373 120.200 0.151 0.000 2.354 1019 E HA -0.011 4.341 4.350 0.002 0.000 0.269 1019 E C -1.148 175.564 176.600 0.187 0.000 1.036 1019 E CA -0.457 56.041 56.400 0.163 0.000 0.876 1019 E CB 0.593 30.356 29.700 0.104 0.000 1.009 1019 E HN 0.616 nan 8.360 nan 0.000 0.416 1020 H N 3.665 122.827 119.070 0.152 0.000 2.489 1020 H HA 0.396 4.954 4.556 0.002 0.000 0.322 1020 H C -0.963 174.441 175.328 0.126 0.000 1.091 1020 H CA -0.365 55.789 56.048 0.176 0.000 1.291 1020 H CB 0.615 30.576 29.762 0.331 0.000 1.436 1020 H HN 0.418 nan 8.280 nan 0.000 0.480 1021 R N 2.948 123.107 120.500 -0.568 0.000 2.744 1021 R HA 0.438 4.780 4.340 0.002 0.000 0.279 1021 R C -1.029 174.977 176.300 -0.489 0.000 0.977 1021 R CA -0.941 54.913 56.100 -0.410 0.000 0.906 1021 R CB 2.195 32.401 30.300 -0.157 0.000 1.197 1021 R HN 0.722 nan 8.270 nan 0.000 0.463 1026 E N 0.505 120.761 120.200 0.094 0.000 2.164 1026 E HA -0.341 4.011 4.350 0.002 0.000 0.233 1026 E C 2.610 179.232 176.600 0.036 0.000 1.073 1026 E CA 2.529 58.963 56.400 0.057 0.000 0.941 1026 E CB -1.334 28.385 29.700 0.033 0.000 0.820 1026 E HN 0.715 nan 8.360 nan 0.000 0.486 1027 S N -0.009 115.689 115.700 -0.004 0.000 2.447 1027 S HA -0.113 4.359 4.470 0.002 0.000 0.233 1027 S C 1.991 176.490 174.600 -0.168 0.000 1.006 1027 S CA 0.848 58.980 58.200 -0.113 0.000 0.957 1027 S CB -0.603 62.473 63.200 -0.207 0.000 0.773 1027 S HN 0.271 nan 8.310 nan 0.000 0.507 1028 Y N 1.802 122.106 120.300 0.006 0.000 2.578 1028 Y HA 0.275 4.826 4.550 0.002 0.000 0.297 1028 Y C 1.899 177.802 175.900 0.006 0.000 1.176 1028 Y CA -0.170 57.934 58.100 0.007 0.000 1.315 1028 Y CB -0.583 37.882 38.460 0.008 0.000 1.031 1028 Y HN 0.188 nan 8.280 nan 0.000 0.524 1029 L N -0.326 120.960 121.223 0.105 0.000 1.990 1029 L HA -0.323 4.018 4.340 0.002 0.000 0.213 1029 L C 2.000 178.898 176.870 0.048 0.000 1.072 1029 L CA 1.550 56.429 54.840 0.066 0.000 0.755 1029 L CB -0.507 41.575 42.059 0.038 0.000 0.889 1029 L HN 0.182 nan 8.230 nan 0.000 0.432 1030 D N -0.565 119.851 120.400 0.026 0.000 2.116 1030 D HA -0.273 4.368 4.640 0.002 0.000 0.193 1030 D C 2.116 178.436 176.300 0.033 0.000 0.998 1030 D CA 1.497 55.507 54.000 0.018 0.000 0.836 1030 D CB -0.213 40.587 40.800 -0.001 0.000 0.951 1030 D HN 0.387 nan 8.370 nan 0.000 0.449 1031 Q N 0.087 119.921 119.800 0.056 0.000 2.050 1031 Q HA -0.119 4.223 4.340 0.002 0.000 0.202 1031 Q C 2.366 178.411 176.000 0.075 0.000 0.980 1031 Q CA 1.051 56.903 55.803 0.081 0.000 0.840 1031 Q CB -0.206 28.624 28.738 0.153 0.000 0.898 1031 Q HN 0.287 nan 8.270 nan 0.000 0.424 1032 I N 0.500 121.122 120.570 0.086 0.000 2.208 1032 I HA -0.313 3.858 4.170 0.002 0.000 0.245 1032 I C 2.025 178.161 176.117 0.031 0.000 1.097 1032 I CA 1.054 62.388 61.300 0.057 0.000 1.363 1032 I CB -0.183 37.853 38.000 0.060 0.000 1.051 1032 I HN 0.349 nan 8.210 nan 0.000 0.413 1033 L N 0.278 121.518 121.223 0.029 0.000 2.447 1033 L HA -0.186 4.155 4.340 0.002 0.000 0.225 1033 L C 0.770 177.650 176.870 0.016 0.000 1.148 1033 L CA 0.459 55.309 54.840 0.016 0.000 0.808 1033 L CB -0.864 41.203 42.059 0.015 0.000 0.928 1033 L HN 0.430 nan 8.230 nan 0.000 0.448 1034 N N 0.732 119.445 118.700 0.022 0.000 2.702 1034 N HA -0.243 4.499 4.740 0.002 0.000 0.255 1034 N C 0.942 176.462 175.510 0.016 0.000 0.983 1034 N CA 0.992 54.054 53.050 0.021 0.000 0.768 1034 N CB -0.970 37.529 38.487 0.021 0.000 0.918 1034 N HN 0.583 nan 8.380 nan 0.000 0.540 1035 G N -1.159 107.650 108.800 0.014 0.000 2.234 1035 G HA2 -0.388 3.574 3.960 0.002 0.000 0.260 1035 G HA3 -0.388 3.574 3.960 0.002 0.000 0.260 1035 G C 0.396 175.301 174.900 0.009 0.000 0.987 1035 G CA 0.520 45.626 45.100 0.011 0.000 0.625 1035 G HN 0.701 nan 8.290 nan 0.000 0.532 1036 M N 2.033 121.638 119.600 0.009 0.000 2.252 1036 M HA 0.344 4.826 4.480 0.002 0.000 0.329 1036 M C -0.189 176.114 176.300 0.004 0.000 1.101 1036 M CA 0.880 56.184 55.300 0.006 0.000 1.117 1036 M CB 0.288 32.891 32.600 0.005 0.000 1.563 1036 M HN 0.308 nan 8.290 nan 0.000 0.445 1037 D N 4.212 124.613 120.400 0.002 0.000 2.473 1037 D HA 0.354 4.995 4.640 0.002 0.000 0.226 1037 D C -1.069 175.230 176.300 -0.001 0.000 1.089 1037 D CA -0.346 53.655 54.000 0.001 0.000 0.883 1037 D CB 0.660 41.461 40.800 0.001 0.000 1.029 1037 D HN 0.407 nan 8.370 nan 0.000 0.517 1038 E N 1.306 121.506 120.200 -0.001 0.000 2.256 1038 E HA 0.257 4.608 4.350 0.002 0.000 0.267 1038 E C -0.252 176.347 176.600 -0.001 0.000 0.892 1038 E CA -0.707 55.691 56.400 -0.003 0.000 0.775 1038 E CB 2.009 31.706 29.700 -0.004 0.000 1.207 1038 E HN 0.384 nan 8.360 nan 0.000 0.420 1039 E N 2.465 122.664 120.200 -0.002 0.000 2.130 1039 E HA 0.282 4.634 4.350 0.002 0.000 0.284 1039 E C -0.129 176.471 176.600 -0.000 0.000 1.018 1039 E CA -0.311 56.089 56.400 -0.001 0.000 0.817 1039 E CB 0.859 30.558 29.700 -0.002 0.000 1.078 1039 E HN 0.282 nan 8.360 nan 0.000 0.396 1040 L N 1.500 122.724 121.223 0.002 0.000 2.325 1040 L HA 0.405 4.746 4.340 0.002 0.000 0.279 1040 L C 1.145 178.018 176.870 0.004 0.000 1.054 1040 L CA -0.871 53.971 54.840 0.004 0.000 0.804 1040 L CB 1.200 43.263 42.059 0.007 0.000 1.200 1040 L HN 0.499 nan 8.230 nan 0.000 0.436 1041 G N 1.204 110.007 108.800 0.005 0.000 2.614 1041 G HA2 0.141 4.103 3.960 0.002 0.000 0.239 1041 G HA3 0.141 4.103 3.960 0.002 0.000 0.239 1041 G C 0.034 174.938 174.900 0.007 0.000 1.240 1041 G CA -0.432 44.671 45.100 0.005 0.000 0.842 1041 G HN 0.584 nan 8.290 nan 0.000 0.584 1042 S N -0.265 115.438 115.700 0.006 0.000 2.558 1042 S HA -0.078 4.394 4.470 0.002 0.000 0.291 1042 S C 1.579 176.186 174.600 0.012 0.000 1.306 1042 S CA -0.624 57.580 58.200 0.008 0.000 1.056 1042 S CB 0.794 63.998 63.200 0.006 0.000 0.836 1042 S HN 0.492 nan 8.310 nan 0.000 0.504 1043 L N 3.280 124.512 121.223 0.014 0.000 2.127 1043 L HA -0.126 4.215 4.340 0.002 0.000 0.211 1043 L C 2.557 179.440 176.870 0.022 0.000 1.089 1043 L CA 1.770 56.622 54.840 0.020 0.000 0.757 1043 L CB -0.797 41.274 42.059 0.020 0.000 0.899 1043 L HN 0.850 nan 8.230 nan 0.000 0.434 1044 E N -0.964 119.247 120.200 0.018 0.000 2.152 1044 E HA -0.249 4.102 4.350 0.002 0.000 0.192 1044 E C 1.822 178.432 176.600 0.017 0.000 0.983 1044 E CA 1.145 57.556 56.400 0.018 0.000 0.818 1044 E CB -0.587 29.121 29.700 0.014 0.000 0.758 1044 E HN 0.630 nan 8.360 nan 0.000 0.467 1045 E N 0.134 120.342 120.200 0.013 0.000 2.150 1045 E HA -0.096 4.255 4.350 0.002 0.000 0.193 1045 E C 1.996 178.602 176.600 0.010 0.000 0.985 1045 E CA 0.368 56.774 56.400 0.009 0.000 0.814 1045 E CB 0.116 29.819 29.700 0.006 0.000 0.752 1045 E HN 0.150 nan 8.360 nan 0.000 0.466 1046 L N 1.065 122.298 121.223 0.017 0.000 2.109 1046 L HA -0.137 4.205 4.340 0.002 0.000 0.207 1046 L C 2.271 179.162 176.870 0.035 0.000 1.086 1046 L CA 1.526 56.379 54.840 0.021 0.000 0.760 1046 L CB -0.458 41.619 42.059 0.030 0.000 0.910 1046 L HN 0.122 nan 8.230 nan 0.000 0.437 1047 E N -0.326 119.902 120.200 0.046 0.000 2.077 1047 E HA -0.302 4.050 4.350 0.002 0.000 0.193 1047 E C 2.212 178.837 176.600 0.041 0.000 0.989 1047 E CA 1.345 57.784 56.400 0.065 0.000 0.800 1047 E CB 0.073 29.805 29.700 0.053 0.000 0.746 1047 E HN 0.351 nan 8.360 nan 0.000 0.452 1048 K N 0.563 120.976 120.400 0.021 0.000 2.057 1048 K HA -0.113 4.208 4.320 0.002 0.000 0.206 1048 K C 1.864 178.458 176.600 -0.010 0.000 1.050 1048 K CA 1.270 57.562 56.287 0.009 0.000 0.935 1048 K CB 0.143 32.647 32.500 0.007 0.000 0.715 1048 K HN -0.070 nan 8.250 nan 0.000 0.439 1049 K N 0.411 120.798 120.400 -0.021 0.000 2.486 1049 K HA 0.055 4.376 4.320 0.002 0.000 0.194 1049 K C -0.508 176.025 176.600 -0.111 0.000 1.033 1049 K CA 0.208 56.467 56.287 -0.046 0.000 1.004 1049 K CB 0.179 32.658 32.500 -0.035 0.000 0.798 1049 K HN 0.156 nan 8.250 nan 0.000 0.495 1050 R N 0.167 120.581 120.500 -0.144 0.000 3.152 1050 R HA -0.136 4.205 4.340 0.002 0.000 0.252 1050 R C -1.301 174.653 176.300 -0.576 0.000 0.930 1050 R CA 0.051 55.876 56.100 -0.459 0.000 0.642 1050 R CB -2.169 27.826 30.300 -0.508 0.000 1.205 1050 R HN -0.064 nan 8.270 nan 0.000 0.452 1051 V N 0.946 120.765 119.914 -0.157 0.000 2.760 1051 V HA 0.376 4.497 4.120 0.002 0.000 0.309 1051 V C 0.254 176.428 176.094 0.132 0.000 1.077 1051 V CA -0.756 61.540 62.300 -0.007 0.000 0.910 1051 V CB 2.547 34.358 31.823 -0.019 0.000 1.008 1051 V HN 0.490 nan 8.190 nan 0.000 0.424 1052 C N 3.868 123.253 119.300 0.141 0.000 2.376 1052 C HA 0.637 5.098 4.460 0.002 0.000 0.335 1052 C C 0.336 175.336 174.990 0.018 0.000 1.229 1052 C CA -0.641 58.423 59.018 0.077 0.000 1.867 1052 C CB 1.191 28.954 27.740 0.039 0.000 2.319 1052 C HN 0.906 nan 8.230 nan 0.000 0.515 1053 R N 2.779 123.285 120.500 0.010 0.000 2.295 1053 R HA 0.676 5.018 4.340 0.002 0.000 0.324 1053 R C -1.317 174.970 176.300 -0.022 0.000 0.968 1053 R CA -0.307 55.789 56.100 -0.006 0.000 0.837 1053 R CB 0.481 30.788 30.300 0.012 0.000 1.133 1053 R HN 0.742 nan 8.270 nan 0.000 0.450 1054 I N 6.208 126.730 120.570 -0.079 0.000 2.354 1054 I HA 0.305 4.476 4.170 0.002 0.000 0.292 1054 I C -0.331 175.756 176.117 -0.050 0.000 0.989 1054 I CA -0.699 60.526 61.300 -0.124 0.000 1.188 1054 I CB 1.807 39.546 38.000 -0.434 0.000 1.342 1054 I HN 0.518 nan 8.210 nan 0.000 0.457 1055 I N 5.675 126.291 120.570 0.078 0.000 2.355 1055 I HA 0.358 4.529 4.170 0.002 0.000 0.288 1055 I C 0.060 176.315 176.117 0.231 0.000 0.999 1055 I CA 0.019 61.382 61.300 0.104 0.000 1.163 1055 I CB 1.754 39.809 38.000 0.092 0.000 1.316 1055 I HN 0.483 nan 8.210 nan 0.000 0.454 1056 T N 2.240 116.899 114.554 0.175 0.000 2.903 1056 T HA 0.354 4.706 4.350 0.002 0.000 0.299 1056 T C 0.531 175.336 174.700 0.176 0.000 1.093 1056 T CA -0.299 61.968 62.100 0.279 0.000 1.002 1056 T CB 1.530 70.601 68.868 0.339 0.000 1.127 1056 T HN 0.679 nan 8.240 nan 0.000 0.488 1057 T N -0.080 114.588 114.554 0.190 0.000 3.054 1057 T HA 0.340 4.691 4.350 0.002 0.000 0.255 1057 T C -0.045 174.780 174.700 0.208 0.000 1.035 1057 T CA 0.069 62.268 62.100 0.164 0.000 0.941 1057 T CB -0.143 68.788 68.868 0.104 0.000 1.026 1057 T HN 0.728 nan 8.240 nan 0.000 0.533 1058 D N 0.058 120.574 120.400 0.192 0.000 2.596 1058 D HA 0.346 4.987 4.640 0.002 0.000 0.262 1058 D C -1.546 174.890 176.300 0.227 0.000 1.210 1058 D CA -1.145 52.910 54.000 0.092 0.000 0.873 1058 D CB 0.401 41.217 40.800 0.027 0.000 1.408 1058 D HN -0.053 nan 8.370 nan 0.000 0.441 1059 F N 1.150 121.178 119.950 0.129 0.000 2.361 1059 F HA 0.411 4.940 4.527 0.002 0.000 0.364 1059 F C -1.855 173.891 175.800 -0.090 0.000 1.120 1059 F CA -2.401 55.647 58.000 0.079 0.000 1.102 1059 F CB 1.027 40.078 39.000 0.084 0.000 1.183 1059 F HN 0.000 nan 8.300 nan 0.000 0.476 1060 P HA 0.076 nan 4.420 nan 0.000 0.276 1060 P C 1.033 178.164 177.300 -0.281 0.000 1.261 1060 P CA -0.440 62.501 63.100 -0.264 0.000 0.800 1060 P CB 1.506 32.880 31.700 -0.545 0.000 1.066 1061 L N 0.515 121.513 121.223 -0.376 0.000 2.012 1061 L HA -0.055 4.286 4.340 0.002 0.000 0.210 1061 L C 0.293 176.845 176.870 -0.530 0.000 1.073 1061 L CA 2.065 56.585 54.840 -0.532 0.000 0.748 1061 L CB -0.944 40.661 42.059 -0.757 0.000 0.891 1061 L HN 0.282 nan 8.230 nan 0.000 0.431 1062 Y N -2.564 117.587 120.300 -0.249 0.000 2.576 1062 Y HA 0.580 5.130 4.550 0.001 0.000 0.346 1062 Y C -0.631 175.184 175.900 -0.141 0.000 1.018 1062 Y CA -1.649 56.391 58.100 -0.101 0.000 1.050 1062 Y CB 1.345 39.814 38.460 0.016 0.000 1.280 1062 Y HN -0.234 nan 8.280 nan 0.000 0.474 1063 F N 0.363 120.494 119.950 0.303 0.000 2.599 1063 F HA 0.767 5.296 4.527 0.003 0.000 0.311 1063 F C -0.799 175.151 175.800 0.250 0.000 1.076 1063 F CA -1.109 57.029 58.000 0.230 0.000 0.937 1063 F CB 2.163 41.210 39.000 0.079 0.000 1.282 1063 F HN 0.255 nan 8.300 nan 0.000 0.460 1064 V N 4.097 124.279 119.914 0.446 0.000 3.120 1064 V HA 0.589 4.710 4.120 0.002 0.000 0.303 1064 V C -1.744 174.399 176.094 0.082 0.000 1.238 1064 V CA -0.732 61.672 62.300 0.173 0.000 1.008 1064 V CB 2.338 34.166 31.823 0.008 0.000 1.064 1064 V HN 0.473 nan 8.190 nan 0.000 0.434 1065 I N 6.035 126.589 120.570 -0.026 0.000 2.359 1065 I HA 0.551 4.723 4.170 0.002 0.000 0.294 1065 I C 0.097 176.150 176.117 -0.106 0.000 0.987 1065 I CA -0.188 61.069 61.300 -0.071 0.000 1.225 1065 I CB 1.136 39.061 38.000 -0.125 0.000 1.366 1065 I HN 0.882 nan 8.210 nan 0.000 0.466 1066 M N 3.691 123.237 119.600 -0.090 0.000 2.658 1066 M HA 0.708 5.190 4.480 0.002 0.000 0.295 1066 M C -0.900 175.345 176.300 -0.092 0.000 1.248 1066 M CA -0.443 54.801 55.300 -0.093 0.000 0.843 1066 M CB 2.378 34.925 32.600 -0.088 0.000 1.749 1066 M HN 0.235 nan 8.290 nan 0.000 0.464 1067 S N 1.118 116.768 115.700 -0.084 0.000 2.530 1067 S HA 0.650 5.122 4.470 0.002 0.000 0.322 1067 S C -0.731 173.825 174.600 -0.073 0.000 1.085 1067 S CA -1.046 57.103 58.200 -0.085 0.000 1.096 1067 S CB 0.836 63.981 63.200 -0.091 0.000 0.988 1067 S HN 0.795 nan 8.310 nan 0.000 0.466 1068 R N 0.000 120.465 120.500 -0.058 0.000 2.786 1068 R HA 0.000 4.341 4.340 0.002 0.000 0.208 1068 R CA 0.000 56.073 56.100 -0.045 0.000 0.921 1068 R CB 0.000 30.282 30.300 -0.030 0.000 0.687 1068 R HN 0.000 nan 8.270 nan 0.000 0.535