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 3f59_1_A DATA FIRST_RESID 912 DATA SEQUENCE GFLVSFMVDA RGGSMRGSRH NGLRVVIPPR TCAAPTRITC RLVKPQKLST DATA SEQUENCE PPPLAEEEGL ASRIIALGPT GAQFLSPVIV EIPHFXXXXX XXXELVVLRS DATA SEQUENCE ENGSVWKEHR SRYGESYLDQ ILNGMDEELG SLEELEKKRV CRIITTDFPL DATA SEQUENCE YFVIMSR 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 912 G HA2 0.000 nan 3.960 nan 0.000 0.244 912 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 912 G C 0.000 174.762 174.900 -0.230 0.000 0.946 912 G CA 0.000 44.932 45.100 -0.280 0.000 0.502 913 F N 2.531 122.508 119.950 0.044 0.000 2.438 913 F HA 0.534 5.061 4.527 -0.000 0.000 0.356 913 F C 1.591 177.423 175.800 0.055 0.000 1.099 913 F CA -0.432 57.599 58.000 0.052 0.000 1.185 913 F CB 1.331 40.364 39.000 0.056 0.000 1.115 913 F HN -0.014 nan 8.300 nan 0.000 0.526 914 L N 2.221 123.593 121.223 0.249 0.000 2.162 914 L HA 0.100 4.439 4.340 -0.000 0.000 0.205 914 L C 0.125 177.096 176.870 0.168 0.000 1.086 914 L CA 0.636 55.575 54.840 0.166 0.000 0.778 914 L CB -0.169 41.964 42.059 0.123 0.000 0.928 914 L HN 0.256 nan 8.230 nan 0.000 0.446 915 V N -0.746 119.287 119.914 0.199 0.000 2.540 915 V HA 0.466 4.586 4.120 -0.000 0.000 0.302 915 V C -0.520 175.676 176.094 0.170 0.000 1.035 915 V CA -0.424 61.994 62.300 0.196 0.000 0.873 915 V CB 1.807 33.756 31.823 0.210 0.000 0.992 915 V HN 0.138 nan 8.190 nan 0.000 0.428 916 S N 5.299 121.115 115.700 0.193 0.000 2.652 916 S HA 0.789 5.259 4.470 -0.000 0.000 0.273 916 S C -1.233 173.500 174.600 0.223 0.000 1.172 916 S CA -0.531 57.706 58.200 0.060 0.000 1.009 916 S CB 0.675 63.808 63.200 -0.112 0.000 1.094 916 S HN 0.935 nan 8.310 nan 0.000 0.471 917 F N 2.202 122.131 119.950 -0.036 0.000 2.665 917 F HA 0.695 5.222 4.527 -0.000 0.000 0.308 917 F C -0.997 174.803 175.800 -0.001 0.000 1.112 917 F CA -1.343 56.651 58.000 -0.011 0.000 0.972 917 F CB 0.944 39.948 39.000 0.006 0.000 1.295 917 F HN 0.270 nan 8.300 nan 0.000 0.440 918 M N 3.519 123.133 119.600 0.024 0.000 2.217 918 M HA 0.520 5.000 4.480 -0.000 0.000 0.354 918 M C -0.586 175.732 176.300 0.031 0.000 1.225 918 M CA -0.507 54.768 55.300 -0.042 0.000 1.137 918 M CB 1.110 33.722 32.600 0.020 0.000 1.576 918 M HN 0.678 nan 8.290 nan 0.000 0.461 919 V N 3.651 123.534 119.914 -0.051 0.000 3.049 919 V HA 0.677 4.797 4.120 -0.000 0.000 0.309 919 V C -1.234 174.880 176.094 0.032 0.000 1.148 919 V CA -0.466 61.867 62.300 0.055 0.000 0.990 919 V CB 2.570 34.438 31.823 0.075 0.000 1.039 919 V HN 1.033 nan 8.190 nan 0.000 0.430 920 D N 3.504 123.937 120.400 0.054 0.000 2.989 920 D HA 0.516 5.156 4.640 -0.000 0.000 0.284 920 D C 0.812 177.139 176.300 0.044 0.000 1.212 920 D CA 0.217 54.238 54.000 0.036 0.000 1.055 920 D CB 1.164 41.980 40.800 0.025 0.000 1.351 920 D HN 0.648 nan 8.370 nan 0.000 0.611 921 A N -0.675 122.164 122.820 0.031 0.000 2.125 921 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 921 A C 1.986 179.588 177.584 0.030 0.000 1.156 921 A CA 1.100 53.154 52.037 0.029 0.000 0.671 921 A CB -0.744 18.267 19.000 0.018 0.000 0.794 921 A HN 0.448 nan 8.150 nan 0.000 0.459 922 R N -1.041 119.478 120.500 0.033 0.000 2.235 922 R HA 0.232 4.572 4.340 -0.000 0.000 0.213 922 R C 1.064 177.386 176.300 0.037 0.000 1.059 922 R CA 0.460 56.579 56.100 0.030 0.000 0.997 922 R CB -0.288 30.030 30.300 0.030 0.000 0.884 922 R HN 0.670 nan 8.270 nan 0.000 0.462 923 G N -0.826 108.006 108.800 0.054 0.000 2.758 923 G HA2 0.085 4.045 3.960 -0.000 0.000 0.686 923 G HA3 0.085 4.045 3.960 -0.000 0.000 0.686 923 G C -0.280 174.679 174.900 0.098 0.000 1.389 923 G CA -0.707 44.434 45.100 0.068 0.000 0.845 923 G HN 0.538 nan 8.290 nan 0.000 0.572 924 G N -1.188 107.697 108.800 0.142 0.000 2.548 924 G HA2 1.057 5.017 3.960 -0.000 0.000 0.301 924 G HA3 1.057 5.017 3.960 -0.000 0.000 0.301 924 G C -0.412 174.538 174.900 0.082 0.000 1.349 924 G CA 0.844 46.027 45.100 0.139 0.000 0.792 924 G HN 2.645 nan 8.290 nan 0.000 0.481 925 S N -1.607 113.963 115.700 -0.217 0.000 2.588 925 S HA 0.824 5.294 4.470 -0.000 0.000 0.269 925 S C -0.975 173.130 174.600 -0.824 0.000 1.157 925 S CA -0.566 57.394 58.200 -0.401 0.000 0.824 925 S CB 1.990 65.090 63.200 -0.165 0.000 1.126 925 S HN 1.513 nan 8.310 nan 0.000 0.464 926 M N 1.238 120.426 119.600 -0.686 0.000 2.322 926 M HA 0.480 4.959 4.480 -0.000 0.000 0.285 926 M C -1.784 174.408 176.300 -0.179 0.000 1.119 926 M CA -0.343 54.656 55.300 -0.502 0.000 0.953 926 M CB 2.025 34.211 32.600 -0.690 0.000 1.701 926 M HN 0.877 nan 8.290 nan 0.000 0.479 927 R N 1.955 122.403 120.500 -0.088 0.000 2.357 927 R HA 0.530 4.870 4.340 -0.000 0.000 0.296 927 R C 0.517 176.841 176.300 0.041 0.000 1.052 927 R CA -0.258 55.844 56.100 0.004 0.000 0.988 927 R CB 1.053 31.395 30.300 0.070 0.000 1.025 927 R HN 0.877 nan 8.270 nan 0.000 0.469 928 G N 0.368 109.203 108.800 0.059 0.000 2.559 928 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.235 928 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.235 928 G C 0.935 175.891 174.900 0.094 0.000 1.266 928 G CA -0.310 44.837 45.100 0.078 0.000 0.847 928 G HN 0.730 nan 8.290 nan 0.000 0.583 929 S N 0.903 116.652 115.700 0.083 0.000 2.474 929 S HA -0.090 4.380 4.470 -0.000 0.000 0.235 929 S C 1.891 176.537 174.600 0.077 0.000 0.997 929 S CA 0.585 58.825 58.200 0.066 0.000 0.949 929 S CB -0.029 63.206 63.200 0.059 0.000 0.766 929 S HN 0.638 nan 8.310 nan 0.000 0.517 930 R N -0.170 120.383 120.500 0.089 0.000 2.299 930 R HA 0.106 4.446 4.340 -0.000 0.000 0.197 930 R C 0.042 176.430 176.300 0.147 0.000 0.971 930 R CA 0.489 56.644 56.100 0.092 0.000 1.030 930 R CB -0.423 29.917 30.300 0.067 0.000 0.932 930 R HN 0.509 nan 8.270 nan 0.000 0.477 931 H N 1.163 120.236 119.070 0.005 0.000 2.677 931 H HA -0.132 4.424 4.556 -0.000 0.000 0.321 931 H C -0.674 174.650 175.328 -0.006 0.000 1.171 931 H CA 0.739 56.785 56.048 -0.004 0.000 1.139 931 H CB -1.459 28.300 29.762 -0.004 0.000 1.515 931 H HN 0.519 nan 8.280 nan 0.000 0.423 932 N N -0.667 118.005 118.700 -0.047 0.000 2.390 932 N HA 0.327 5.067 4.740 -0.000 0.000 0.259 932 N C 1.261 176.722 175.510 -0.082 0.000 1.395 932 N CA 0.367 53.373 53.050 -0.074 0.000 0.852 932 N CB 0.601 39.077 38.487 -0.019 0.000 1.371 932 N HN 0.571 nan 8.380 nan 0.000 0.491 933 G N -0.056 108.687 108.800 -0.094 0.000 2.336 933 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.194 933 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.194 933 G C -0.483 174.386 174.900 -0.053 0.000 0.999 933 G CA -0.131 44.920 45.100 -0.082 0.000 0.669 933 G HN 0.383 nan 8.290 nan 0.000 0.482 934 L N 1.726 122.932 121.223 -0.029 0.000 2.367 934 L HA 0.822 5.162 4.340 -0.000 0.000 0.275 934 L C 0.384 177.253 176.870 -0.001 0.000 1.129 934 L CA -0.046 54.789 54.840 -0.009 0.000 0.839 934 L CB 0.705 42.773 42.059 0.015 0.000 1.133 934 L HN 0.360 nan 8.230 nan 0.000 0.453 935 R N 3.554 124.052 120.500 -0.003 0.000 2.579 935 R HA 0.552 4.892 4.340 -0.000 0.000 0.260 935 R C -2.188 174.120 176.300 0.013 0.000 1.103 935 R CA -0.678 55.420 56.100 -0.003 0.000 0.942 935 R CB 1.748 32.033 30.300 -0.024 0.000 1.251 935 R HN 0.463 nan 8.270 nan 0.000 0.450 936 V N 4.351 124.291 119.914 0.044 0.000 2.448 936 V HA 0.479 4.598 4.120 -0.000 0.000 0.295 936 V C -0.499 175.651 176.094 0.094 0.000 1.025 936 V CA -0.708 61.658 62.300 0.110 0.000 0.859 936 V CB 1.840 33.817 31.823 0.257 0.000 0.988 936 V HN 0.468 nan 8.190 nan 0.000 0.431 937 V N 6.148 126.101 119.914 0.066 0.000 2.378 937 V HA 0.481 4.601 4.120 -0.000 0.000 0.288 937 V C -0.409 175.698 176.094 0.021 0.000 1.016 937 V CA -0.446 61.874 62.300 0.033 0.000 0.840 937 V CB 1.768 33.587 31.823 -0.008 0.000 0.994 937 V HN 0.609 nan 8.190 nan 0.000 0.431 938 I N 7.107 127.711 120.570 0.057 0.000 2.388 938 I HA 0.399 4.569 4.170 -0.000 0.000 0.281 938 I C -2.417 173.691 176.117 -0.015 0.000 1.046 938 I CA -2.623 58.659 61.300 -0.031 0.000 1.187 938 I CB 1.156 39.193 38.000 0.061 0.000 1.351 938 I HN 0.360 nan 8.210 nan 0.000 0.472 939 P HA 0.224 nan 4.420 nan 0.000 0.272 939 P C -2.502 174.792 177.300 -0.010 0.000 1.240 939 P CA -1.304 61.780 63.100 -0.027 0.000 0.791 939 P CB -0.244 31.429 31.700 -0.045 0.000 0.978 940 P HA -0.030 nan 4.420 nan 0.000 0.264 940 P C 0.195 177.499 177.300 0.006 0.000 1.183 940 P CA 0.739 63.845 63.100 0.009 0.000 0.763 940 P CB 0.036 31.739 31.700 0.006 0.000 0.807 941 R N -0.020 120.490 120.500 0.017 0.000 3.785 941 R HA -0.147 4.193 4.340 -0.000 0.000 0.476 941 R C 1.327 177.644 176.300 0.029 0.000 0.905 941 R CA 1.924 58.034 56.100 0.017 0.000 1.412 941 R CB -3.478 26.826 30.300 0.006 0.000 2.077 941 R HN 0.646 nan 8.270 nan 0.000 0.504 942 T N -3.779 110.797 114.554 0.037 0.000 2.995 942 T HA 0.077 4.427 4.350 -0.000 0.000 0.269 942 T C 1.119 175.940 174.700 0.201 0.000 1.091 942 T CA 0.929 63.078 62.100 0.082 0.000 1.128 942 T CB 0.094 68.960 68.868 -0.003 0.000 0.891 942 T HN 0.371 nan 8.240 nan 0.000 0.492 943 C N 1.819 121.211 119.300 0.153 0.000 2.335 943 C HA 0.846 5.306 4.460 -0.000 0.000 0.318 943 C C 1.795 176.815 174.990 0.050 0.000 1.150 943 C CA -0.760 58.349 59.018 0.152 0.000 1.466 943 C CB -0.440 27.416 27.740 0.193 0.000 2.024 943 C HN 0.630 nan 8.230 nan 0.000 0.429 944 A N 4.142 126.968 122.820 0.009 0.000 1.845 944 A HA 0.366 4.686 4.320 -0.000 0.000 0.215 944 A C 1.285 178.862 177.584 -0.011 0.000 1.195 944 A CA 1.653 53.686 52.037 -0.006 0.000 0.616 944 A CB -0.473 18.512 19.000 -0.024 0.000 0.832 944 A HN 1.148 nan 8.150 nan 0.000 0.443 945 A N -0.810 121.994 122.820 -0.028 0.000 2.281 945 A HA 0.642 4.962 4.320 -0.000 0.000 0.329 945 A C -2.707 174.861 177.584 -0.026 0.000 1.122 945 A CA -1.872 50.148 52.037 -0.028 0.000 0.850 945 A CB -0.021 18.954 19.000 -0.041 0.000 1.207 945 A HN 0.185 nan 8.150 nan 0.000 0.495 946 P HA 0.235 nan 4.420 nan 0.000 0.263 946 P C -0.602 176.672 177.300 -0.043 0.000 1.195 946 P CA 0.826 63.912 63.100 -0.023 0.000 0.762 946 P CB 0.601 32.291 31.700 -0.017 0.000 0.799 947 T N 3.046 117.568 114.554 -0.053 0.000 2.952 947 T HA 0.358 4.708 4.350 -0.000 0.000 0.305 947 T C -0.529 174.099 174.700 -0.120 0.000 1.064 947 T CA -0.751 61.302 62.100 -0.078 0.000 1.008 947 T CB 1.466 70.291 68.868 -0.072 0.000 1.078 947 T HN 0.240 nan 8.240 nan 0.000 0.459 948 R N 3.370 123.794 120.500 -0.127 0.000 2.210 948 R HA 0.384 4.724 4.340 -0.000 0.000 0.338 948 R C -0.391 175.778 176.300 -0.217 0.000 1.062 948 R CA -0.504 55.484 56.100 -0.187 0.000 0.902 948 R CB 0.083 30.292 30.300 -0.152 0.000 1.050 948 R HN 0.424 nan 8.270 nan 0.000 0.461 949 I N 4.888 125.220 120.570 -0.396 0.000 2.342 949 I HA 0.178 4.348 4.170 -0.000 0.000 0.291 949 I C 0.678 176.649 176.117 -0.242 0.000 1.010 949 I CA 0.012 61.133 61.300 -0.298 0.000 1.308 949 I CB 1.043 38.694 38.000 -0.581 0.000 1.400 949 I HN 0.752 nan 8.210 nan 0.000 0.488 950 T N 2.767 117.258 114.554 -0.105 0.000 2.901 950 T HA 0.658 5.008 4.350 -0.000 0.000 0.293 950 T C -0.777 173.933 174.700 0.016 0.000 1.084 950 T CA -0.726 61.297 62.100 -0.129 0.000 1.008 950 T CB 2.130 70.734 68.868 -0.439 0.000 1.170 950 T HN 0.677 nan 8.240 nan 0.000 0.509 951 C N 2.235 121.614 119.300 0.131 0.000 2.701 951 C HA 0.838 5.298 4.460 -0.000 0.000 0.336 951 C C -1.019 174.140 174.990 0.282 0.000 1.123 951 C CA -0.591 58.522 59.018 0.157 0.000 1.326 951 C CB 0.609 28.402 27.740 0.089 0.000 1.833 951 C HN 1.308 nan 8.230 nan 0.000 0.473 952 R N 5.225 125.870 120.500 0.241 0.000 2.744 952 R HA 0.822 5.162 4.340 -0.000 0.000 0.279 952 R C -1.917 174.448 176.300 0.109 0.000 0.977 952 R CA -0.870 55.326 56.100 0.160 0.000 0.906 952 R CB 1.192 31.531 30.300 0.064 0.000 1.197 952 R HN 0.631 nan 8.270 nan 0.000 0.463 953 L N 2.256 123.523 121.223 0.074 0.000 2.309 953 L HA 0.569 4.909 4.340 -0.000 0.000 0.282 953 L C -0.540 176.358 176.870 0.047 0.000 1.036 953 L CA -1.236 53.644 54.840 0.068 0.000 0.806 953 L CB 2.024 44.121 42.059 0.063 0.000 1.220 953 L HN 0.401 nan 8.230 nan 0.000 0.429 954 V N 2.467 122.405 119.914 0.040 0.000 2.715 954 V HA 0.331 4.451 4.120 -0.000 0.000 0.310 954 V C -0.053 176.039 176.094 -0.004 0.000 1.054 954 V CA -0.994 61.312 62.300 0.010 0.000 0.928 954 V CB 2.097 33.914 31.823 -0.011 0.000 1.007 954 V HN 0.608 nan 8.190 nan 0.000 0.437 955 K N 4.301 124.698 120.400 -0.005 0.000 2.297 955 K HA 0.282 4.602 4.320 -0.000 0.000 0.286 955 K C -1.691 174.892 176.600 -0.028 0.000 1.053 955 K CA -1.687 54.598 56.287 -0.003 0.000 0.940 955 K CB 1.476 33.976 32.500 0.001 0.000 1.019 955 K HN 0.314 nan 8.250 nan 0.000 0.475 956 P HA -0.216 nan 4.420 nan 0.000 0.218 956 P C 0.416 177.689 177.300 -0.045 0.000 1.147 956 P CA 1.473 64.534 63.100 -0.066 0.000 0.827 956 P CB 0.222 31.881 31.700 -0.069 0.000 0.778 957 Q N -0.846 118.938 119.800 -0.026 0.000 2.311 957 Q HA -0.095 4.245 4.340 -0.000 0.000 0.203 957 Q C 2.112 178.110 176.000 -0.004 0.000 0.954 957 Q CA 0.746 56.541 55.803 -0.013 0.000 0.885 957 Q CB -0.308 28.424 28.738 -0.011 0.000 0.963 957 Q HN 0.284 nan 8.270 nan 0.000 0.471 958 K N 0.274 120.670 120.400 -0.007 0.000 2.442 958 K HA -0.092 4.228 4.320 -0.000 0.000 0.198 958 K C -0.243 176.368 176.600 0.019 0.000 1.042 958 K CA 0.256 56.545 56.287 0.005 0.000 0.958 958 K CB 0.228 32.729 32.500 0.001 0.000 0.766 958 K HN -0.022 nan 8.250 nan 0.000 0.474 959 L N 0.847 122.075 121.223 0.008 0.000 2.375 959 L HA 0.091 4.431 4.340 -0.000 0.000 0.271 959 L C 1.393 178.306 176.870 0.072 0.000 1.107 959 L CA 0.222 55.089 54.840 0.045 0.000 0.806 959 L CB 1.588 43.664 42.059 0.029 0.000 1.146 959 L HN 0.097 nan 8.230 nan 0.000 0.447 960 S N -0.312 115.450 115.700 0.103 0.000 2.395 960 S HA -0.003 4.467 4.470 -0.000 0.000 0.225 960 S C 0.730 175.395 174.600 0.108 0.000 1.027 960 S CA 0.570 58.824 58.200 0.090 0.000 0.965 960 S CB -0.154 63.097 63.200 0.085 0.000 0.812 960 S HN 0.640 nan 8.310 nan 0.000 0.482 961 T N 4.289 118.945 114.554 0.170 0.000 3.060 961 T HA 0.516 4.866 4.350 -0.000 0.000 0.367 961 T C -2.900 172.007 174.700 0.345 0.000 1.229 961 T CA -1.336 60.897 62.100 0.223 0.000 1.104 961 T CB 1.584 70.594 68.868 0.237 0.000 1.083 961 T HN 0.212 nan 8.240 nan 0.000 0.524 962 P HA 0.301 nan 4.420 nan 0.000 0.273 962 P C -2.739 174.416 177.300 -0.241 0.000 1.250 962 P CA -1.854 61.246 63.100 0.000 0.000 0.793 962 P CB -0.412 31.246 31.700 -0.070 0.000 1.011 963 P HA 0.115 nan 4.420 nan 0.000 0.265 963 P C -2.212 174.845 177.300 -0.405 0.000 1.222 963 P CA -0.860 61.592 63.100 -1.080 0.000 0.767 963 P CB -1.077 29.936 31.700 -1.145 0.000 0.801 964 P HA 0.167 nan 4.420 nan 0.000 0.276 964 P C -0.971 176.281 177.300 -0.081 0.000 1.253 964 P CA 0.081 63.130 63.100 -0.084 0.000 0.766 964 P CB 0.568 32.268 31.700 0.001 0.000 0.845 965 L N 2.726 123.905 121.223 -0.073 0.000 2.325 965 L HA 0.684 5.024 4.340 -0.000 0.000 0.278 965 L C 0.891 177.743 176.870 -0.030 0.000 1.023 965 L CA -0.877 53.929 54.840 -0.058 0.000 0.811 965 L CB 1.313 43.331 42.059 -0.067 0.000 1.249 965 L HN 0.337 nan 8.230 nan 0.000 0.431 966 A N 1.364 124.172 122.820 -0.019 0.000 2.296 966 A HA 0.344 4.664 4.320 -0.000 0.000 0.264 966 A C 1.046 178.623 177.584 -0.012 0.000 1.097 966 A CA -0.242 51.789 52.037 -0.010 0.000 0.811 966 A CB 0.253 19.251 19.000 -0.004 0.000 1.072 966 A HN 0.881 nan 8.150 nan 0.000 0.495 967 E N 0.098 120.293 120.200 -0.008 0.000 2.114 967 E HA -0.216 4.134 4.350 -0.000 0.000 0.199 967 E C 1.309 177.905 176.600 -0.008 0.000 1.008 967 E CA 2.366 58.761 56.400 -0.007 0.000 0.810 967 E CB -0.140 29.557 29.700 -0.004 0.000 0.739 967 E HN 0.770 nan 8.360 nan 0.000 0.456 968 E N 0.211 120.407 120.200 -0.007 0.000 2.489 968 E HA 0.078 4.428 4.350 -0.000 0.000 0.193 968 E C -0.296 176.299 176.600 -0.008 0.000 1.057 968 E CA 0.208 56.605 56.400 -0.006 0.000 0.866 968 E CB 0.231 29.929 29.700 -0.004 0.000 0.916 968 E HN 0.282 nan 8.360 nan 0.000 0.500 969 E N 0.231 120.423 120.200 -0.013 0.000 2.231 969 E HA 0.582 4.932 4.350 -0.000 0.000 0.277 969 E C -0.033 176.554 176.600 -0.022 0.000 0.999 969 E CA -0.602 55.787 56.400 -0.019 0.000 0.827 969 E CB 1.625 31.311 29.700 -0.024 0.000 1.101 969 E HN 0.159 nan 8.360 nan 0.000 0.393 970 G N 1.635 110.423 108.800 -0.019 0.000 2.680 970 G HA2 0.490 4.450 3.960 -0.000 0.000 0.290 970 G HA3 0.490 4.450 3.960 -0.000 0.000 0.290 970 G C -1.008 173.883 174.900 -0.016 0.000 1.355 970 G CA -0.846 44.247 45.100 -0.012 0.000 0.903 970 G HN 0.328 nan 8.290 nan 0.000 0.474 971 L N 1.028 122.251 121.223 -0.000 0.000 2.319 971 L HA 0.402 4.742 4.340 -0.000 0.000 0.280 971 L C 1.281 178.188 176.870 0.063 0.000 1.099 971 L CA -0.489 54.350 54.840 -0.002 0.000 0.828 971 L CB 1.703 43.761 42.059 -0.002 0.000 1.150 971 L HN 0.703 nan 8.230 nan 0.000 0.442 972 A N 2.305 125.091 122.820 -0.056 0.000 2.348 972 A HA 0.245 4.565 4.320 -0.000 0.000 0.224 972 A C 0.699 177.924 177.584 -0.597 0.000 1.227 972 A CA 0.416 52.369 52.037 -0.140 0.000 0.885 972 A CB 0.145 19.061 19.000 -0.139 0.000 0.933 972 A HN 0.722 nan 8.150 nan 0.000 0.506 973 S N -1.218 114.141 115.700 -0.569 0.000 2.671 973 S HA 0.646 5.116 4.470 -0.000 0.000 0.277 973 S C -0.566 173.846 174.600 -0.312 0.000 1.165 973 S CA -0.950 56.806 58.200 -0.740 0.000 0.822 973 S CB 1.022 64.022 63.200 -0.333 0.000 1.150 973 S HN 0.289 nan 8.310 nan 0.000 0.479 974 R N -0.189 120.231 120.500 -0.132 0.000 2.637 974 R HA 0.410 4.750 4.340 -0.000 0.000 0.269 974 R C -0.525 175.780 176.300 0.007 0.000 1.089 974 R CA -0.549 55.574 56.100 0.039 0.000 1.177 974 R CB 0.050 30.410 30.300 0.099 0.000 1.091 974 R HN 0.574 nan 8.270 nan 0.000 0.540 975 I N 1.586 122.165 120.570 0.015 0.000 2.471 975 I HA 0.091 4.261 4.170 -0.000 0.000 0.286 975 I C 0.656 176.833 176.117 0.101 0.000 1.079 975 I CA 0.499 61.822 61.300 0.039 0.000 1.398 975 I CB 0.298 38.248 38.000 -0.083 0.000 1.403 975 I HN 0.301 nan 8.210 nan 0.000 0.530 976 I N 6.103 126.786 120.570 0.188 0.000 2.321 976 I HA 0.496 4.665 4.170 -0.000 0.000 0.291 976 I C -0.132 176.146 176.117 0.268 0.000 0.998 976 I CA -0.458 60.960 61.300 0.196 0.000 1.227 976 I CB 0.955 39.071 38.000 0.193 0.000 1.368 976 I HN 0.674 nan 8.210 nan 0.000 0.466 977 A N 8.657 131.608 122.820 0.219 0.000 2.277 977 A HA 0.611 4.931 4.320 -0.000 0.000 0.318 977 A C -0.810 176.818 177.584 0.075 0.000 1.339 977 A CA -0.487 51.669 52.037 0.198 0.000 0.875 977 A CB 0.381 19.530 19.000 0.248 0.000 1.158 977 A HN 0.697 nan 8.150 nan 0.000 0.514 978 L N 2.488 123.673 121.223 -0.064 0.000 2.312 978 L HA 0.651 4.991 4.340 -0.000 0.000 0.281 978 L C 0.861 177.649 176.870 -0.136 0.000 1.070 978 L CA -0.270 54.388 54.840 -0.304 0.000 0.805 978 L CB 1.861 43.333 42.059 -0.979 0.000 1.174 978 L HN 0.735 nan 8.230 nan 0.000 0.434 979 G N 2.532 111.324 108.800 -0.013 0.000 2.448 979 G HA2 0.682 4.642 3.960 -0.000 0.000 0.324 979 G HA3 0.682 4.642 3.960 -0.000 0.000 0.324 979 G C -2.944 172.117 174.900 0.268 0.000 1.203 979 G CA -1.438 43.740 45.100 0.129 0.000 0.954 979 G HN 0.261 nan 8.290 nan 0.000 0.480 980 P HA 0.230 nan 4.420 nan 0.000 0.276 980 P C 0.263 177.660 177.300 0.162 0.000 1.230 980 P CA -0.152 63.016 63.100 0.112 0.000 0.776 980 P CB 0.799 32.506 31.700 0.013 0.000 0.888 981 T N 2.929 117.533 114.554 0.084 0.000 2.822 981 T HA 0.283 4.633 4.350 -0.000 0.000 0.288 981 T C 1.471 176.179 174.700 0.013 0.000 0.991 981 T CA 1.569 63.693 62.100 0.040 0.000 1.176 981 T CB -0.593 68.250 68.868 -0.042 0.000 0.951 981 T HN 0.834 nan 8.240 nan 0.000 0.526 982 G N 2.216 111.033 108.800 0.028 0.000 2.175 982 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.244 982 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.244 982 G C 0.331 175.179 174.900 -0.087 0.000 0.982 982 G CA -0.106 44.976 45.100 -0.030 0.000 0.641 982 G HN 1.227 nan 8.290 nan 0.000 0.527 983 A N 0.072 122.820 122.820 -0.121 0.000 2.531 983 A HA 0.502 4.822 4.320 -0.000 0.000 0.236 983 A C 0.540 177.823 177.584 -0.500 0.000 1.062 983 A CA 0.769 52.560 52.037 -0.409 0.000 0.760 983 A CB 0.237 18.852 19.000 -0.643 0.000 0.995 983 A HN 0.432 nan 8.150 nan 0.000 0.501 984 Q N 1.736 121.201 119.800 -0.559 0.000 2.339 984 Q HA 0.431 4.771 4.340 -0.000 0.000 0.268 984 Q C -1.427 174.292 176.000 -0.469 0.000 1.027 984 Q CA -0.011 55.571 55.803 -0.368 0.000 0.759 984 Q CB 1.454 30.080 28.738 -0.186 0.000 1.244 984 Q HN 0.629 nan 8.270 nan 0.000 0.464 985 F N 1.056 120.921 119.950 -0.142 0.000 2.378 985 F HA 0.238 4.765 4.527 -0.000 0.000 0.325 985 F C 1.679 177.435 175.800 -0.073 0.000 1.097 985 F CA -0.564 57.361 58.000 -0.126 0.000 1.079 985 F CB 0.916 39.820 39.000 -0.159 0.000 1.240 985 F HN 0.415 nan 8.300 nan 0.000 0.519 986 L N 0.245 121.544 121.223 0.127 0.000 2.313 986 L HA 0.068 4.408 4.340 -0.000 0.000 0.214 986 L C 0.241 177.134 176.870 0.039 0.000 1.119 986 L CA 0.833 55.705 54.840 0.053 0.000 0.809 986 L CB -0.306 41.772 42.059 0.032 0.000 0.933 986 L HN 0.504 nan 8.230 nan 0.000 0.449 987 S N -2.468 113.255 115.700 0.037 0.000 2.625 987 S HA 0.450 4.920 4.470 -0.000 0.000 0.271 987 S C -2.595 171.966 174.600 -0.065 0.000 1.161 987 S CA -0.877 57.288 58.200 -0.058 0.000 0.820 987 S CB 2.098 65.236 63.200 -0.104 0.000 1.137 987 S HN -0.263 nan 8.310 nan 0.000 0.470 988 P HA 0.249 nan 4.420 nan 0.000 0.271 988 P C -0.697 176.515 177.300 -0.146 0.000 1.218 988 P CA -0.367 62.668 63.100 -0.109 0.000 0.780 988 P CB 0.338 31.950 31.700 -0.146 0.000 0.901 989 V N 0.840 120.645 119.914 -0.182 0.000 3.093 989 V HA 0.629 4.749 4.120 -0.000 0.000 0.320 989 V C -0.286 175.762 176.094 -0.077 0.000 1.093 989 V CA -0.918 61.243 62.300 -0.230 0.000 1.016 989 V CB 1.551 33.044 31.823 -0.550 0.000 1.096 989 V HN 0.253 nan 8.190 nan 0.000 0.452 990 I N 1.294 121.834 120.570 -0.050 0.000 2.465 990 I HA 0.639 4.809 4.170 -0.000 0.000 0.291 990 I C -1.012 175.100 176.117 -0.009 0.000 1.014 990 I CA -0.820 60.467 61.300 -0.022 0.000 1.093 990 I CB 2.177 40.164 38.000 -0.021 0.000 1.267 990 I HN 0.443 nan 8.210 nan 0.000 0.431 991 V N 5.344 125.233 119.914 -0.041 0.000 2.525 991 V HA 0.344 4.464 4.120 -0.000 0.000 0.299 991 V C -0.494 175.549 176.094 -0.087 0.000 1.034 991 V CA -0.681 61.585 62.300 -0.058 0.000 0.863 991 V CB 1.757 33.518 31.823 -0.103 0.000 0.999 991 V HN 0.677 nan 8.190 nan 0.000 0.423 992 E N 4.160 124.326 120.200 -0.055 0.000 2.175 992 E HA 0.653 5.003 4.350 -0.000 0.000 0.278 992 E C -0.968 175.600 176.600 -0.053 0.000 0.969 992 E CA -0.481 55.887 56.400 -0.054 0.000 0.796 992 E CB 2.879 32.554 29.700 -0.040 0.000 1.104 992 E HN 0.613 nan 8.360 nan 0.000 0.395 993 I N 4.257 124.793 120.570 -0.057 0.000 2.499 993 I HA 0.365 4.535 4.170 -0.000 0.000 0.288 993 I C -2.619 173.467 176.117 -0.053 0.000 1.048 993 I CA -2.839 58.429 61.300 -0.053 0.000 1.062 993 I CB 2.056 40.017 38.000 -0.065 0.000 1.238 993 I HN 0.326 nan 8.210 nan 0.000 0.426 994 P HA 0.237 nan 4.420 nan 0.000 0.275 994 P C -1.665 175.549 177.300 -0.143 0.000 1.227 994 P CA 0.273 63.303 63.100 -0.117 0.000 0.781 994 P CB 0.457 32.103 31.700 -0.090 0.000 0.906 995 H N 0.002 118.981 119.070 -0.152 0.000 2.731 995 H HA 0.626 5.182 4.556 -0.000 0.000 0.368 995 H C -0.323 174.924 175.328 -0.134 0.000 1.168 995 H CA -0.946 54.934 56.048 -0.280 0.000 1.181 995 H CB 0.090 29.733 29.762 -0.199 0.000 1.743 995 H HN 0.050 nan 8.280 nan 0.000 0.547 1006 L N 3.564 124.739 121.223 -0.080 0.000 2.313 1006 L HA 0.704 5.044 4.340 -0.000 0.000 0.283 1006 L C -0.480 176.361 176.870 -0.047 0.000 1.013 1006 L CA -1.018 53.761 54.840 -0.102 0.000 0.816 1006 L CB 1.689 43.630 42.059 -0.196 0.000 1.236 1006 L HN 0.349 nan 8.230 nan 0.000 0.419 1007 V N 4.455 124.355 119.914 -0.022 0.000 2.769 1007 V HA 0.526 4.646 4.120 -0.000 0.000 0.312 1007 V C -0.464 175.663 176.094 0.055 0.000 1.061 1007 V CA -0.543 61.773 62.300 0.026 0.000 0.931 1007 V CB 2.680 34.526 31.823 0.039 0.000 1.010 1007 V HN 0.396 nan 8.190 nan 0.000 0.433 1008 V N 7.457 127.439 119.914 0.113 0.000 2.383 1008 V HA 0.437 4.557 4.120 -0.000 0.000 0.275 1008 V C 0.098 176.359 176.094 0.278 0.000 1.036 1008 V CA -0.319 62.087 62.300 0.175 0.000 0.889 1008 V CB 1.061 32.985 31.823 0.168 0.000 0.985 1008 V HN 0.657 nan 8.190 nan 0.000 0.459 1009 L N 6.245 127.650 121.223 0.304 0.000 2.344 1009 L HA 0.780 5.120 4.340 -0.000 0.000 0.272 1009 L C 0.210 177.394 176.870 0.523 0.000 1.035 1009 L CA -0.716 54.357 54.840 0.389 0.000 0.807 1009 L CB 1.627 43.894 42.059 0.347 0.000 1.237 1009 L HN 0.745 nan 8.230 nan 0.000 0.442 1010 R N 0.407 121.157 120.500 0.415 0.000 2.771 1010 R HA 0.697 5.037 4.340 -0.000 0.000 0.274 1010 R C -1.334 174.907 176.300 -0.098 0.000 0.987 1010 R CA -0.690 55.471 56.100 0.101 0.000 0.908 1010 R CB 1.959 32.190 30.300 -0.114 0.000 1.213 1010 R HN 0.472 nan 8.270 nan 0.000 0.468 1011 S N 0.497 115.905 115.700 -0.488 0.000 2.605 1011 S HA 0.179 4.649 4.470 -0.000 0.000 0.308 1011 S C 0.295 174.597 174.600 -0.497 0.000 1.113 1011 S CA -0.685 57.090 58.200 -0.710 0.000 1.049 1011 S CB 1.527 63.832 63.200 -1.492 0.000 1.001 1011 S HN 0.705 nan 8.310 nan 0.000 0.480 1012 E N 3.477 123.471 120.200 -0.343 0.000 2.047 1012 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 1012 E C 1.093 177.520 176.600 -0.288 0.000 0.987 1012 E CA 1.313 57.555 56.400 -0.264 0.000 0.799 1012 E CB -0.136 29.465 29.700 -0.165 0.000 0.752 1012 E HN 0.865 nan 8.360 nan 0.000 0.449 1013 N N -1.775 116.757 118.700 -0.280 0.000 2.159 1013 N HA 0.124 4.864 4.740 -0.000 0.000 0.217 1013 N C 1.035 176.396 175.510 -0.249 0.000 1.223 1013 N CA 0.770 53.672 53.050 -0.247 0.000 0.896 1013 N CB 1.144 39.539 38.487 -0.155 0.000 1.064 1013 N HN 0.175 nan 8.380 nan 0.000 0.518 1014 G N -0.104 108.513 108.800 -0.305 0.000 2.201 1014 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.212 1014 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.212 1014 G C 0.947 175.781 174.900 -0.109 0.000 0.994 1014 G CA 0.606 45.617 45.100 -0.147 0.000 0.644 1014 G HN 0.671 nan 8.290 nan 0.000 0.508 1015 S N -1.212 114.400 115.700 -0.146 0.000 2.468 1015 S HA 0.573 5.043 4.470 -0.000 0.000 0.226 1015 S C 0.742 175.310 174.600 -0.054 0.000 1.051 1015 S CA 0.942 59.110 58.200 -0.054 0.000 0.943 1015 S CB 0.598 63.775 63.200 -0.038 0.000 0.810 1015 S HN 0.991 nan 8.310 nan 0.000 0.509 1016 V N 1.122 120.942 119.914 -0.157 0.000 2.680 1016 V HA 0.531 4.651 4.120 -0.000 0.000 0.309 1016 V C -1.535 174.430 176.094 -0.215 0.000 1.052 1016 V CA -1.017 61.237 62.300 -0.076 0.000 0.908 1016 V CB 1.419 33.224 31.823 -0.030 0.000 1.001 1016 V HN 0.535 nan 8.190 nan 0.000 0.431 1017 W N 3.615 124.941 121.300 0.043 0.000 2.587 1017 W HA 0.755 5.415 4.660 -0.000 0.000 0.324 1017 W C 0.040 176.589 176.519 0.049 0.000 1.040 1017 W CA -0.509 56.867 57.345 0.051 0.000 1.222 1017 W CB 1.676 31.168 29.460 0.053 0.000 1.381 1017 W HN 0.571 nan 8.180 nan 0.000 0.483 1018 K N 0.431 120.989 120.400 0.263 0.000 2.495 1018 K HA 0.554 4.874 4.320 -0.000 0.000 0.268 1018 K C -0.798 175.931 176.600 0.215 0.000 1.008 1018 K CA -1.177 55.224 56.287 0.190 0.000 0.882 1018 K CB 1.804 34.371 32.500 0.112 0.000 1.443 1018 K HN 0.337 nan 8.250 nan 0.000 0.447 1019 E N 1.239 121.540 120.200 0.167 0.000 2.384 1019 E HA -0.031 4.319 4.350 -0.000 0.000 0.266 1019 E C -0.923 175.803 176.600 0.209 0.000 1.012 1019 E CA 0.015 56.521 56.400 0.177 0.000 0.901 1019 E CB 0.380 30.147 29.700 0.112 0.000 0.967 1019 E HN 0.414 nan 8.360 nan 0.000 0.435 1020 H N 3.133 122.317 119.070 0.190 0.000 2.562 1020 H HA 0.239 4.795 4.556 -0.000 0.000 0.314 1020 H C -0.712 174.705 175.328 0.148 0.000 1.079 1020 H CA -0.429 55.748 56.048 0.215 0.000 1.349 1020 H CB 0.560 30.547 29.762 0.375 0.000 1.432 1020 H HN 0.285 nan 8.280 nan 0.000 0.479 1021 R N 4.120 124.397 120.500 -0.371 0.000 2.439 1021 R HA 0.274 4.614 4.340 -0.000 0.000 0.310 1021 R C -0.911 175.123 176.300 -0.443 0.000 0.955 1021 R CA -0.738 55.188 56.100 -0.290 0.000 0.853 1021 R CB 1.232 31.466 30.300 -0.109 0.000 1.171 1021 R HN 0.680 nan 8.270 nan 0.000 0.449 1022 S N 3.002 118.552 115.700 -0.250 0.000 2.488 1022 S HA 0.102 4.572 4.470 -0.000 0.000 0.278 1022 S C 0.817 175.400 174.600 -0.028 0.000 1.259 1022 S CA -0.184 57.993 58.200 -0.039 0.000 1.061 1022 S CB 0.572 63.863 63.200 0.152 0.000 0.910 1022 S HN 0.730 nan 8.310 nan 0.000 0.491 1023 R N 3.129 123.587 120.500 -0.070 0.000 2.299 1023 R HA 0.078 4.418 4.340 -0.000 0.000 0.197 1023 R C 0.525 176.635 176.300 -0.317 0.000 0.971 1023 R CA 0.859 56.843 56.100 -0.194 0.000 1.030 1023 R CB 0.044 30.186 30.300 -0.264 0.000 0.932 1023 R HN 0.721 nan 8.270 nan 0.000 0.477 1024 Y N -0.379 119.919 120.300 -0.003 0.000 2.284 1024 Y HA 0.267 4.817 4.550 -0.000 0.000 0.293 1024 Y C 1.641 177.625 175.900 0.139 0.000 1.140 1024 Y CA 0.821 58.921 58.100 0.000 0.000 1.153 1024 Y CB -0.227 38.232 38.460 -0.002 0.000 1.114 1024 Y HN 0.163 nan 8.280 nan 0.000 0.521 1025 G N 0.478 109.453 108.800 0.290 0.000 2.782 1025 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.228 1025 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.228 1025 G C 0.418 175.445 174.900 0.211 0.000 1.372 1025 G CA -0.009 45.216 45.100 0.208 0.000 0.862 1025 G HN 0.198 nan 8.290 nan 0.000 0.547 1026 E N 0.025 120.301 120.200 0.126 0.000 2.265 1026 E HA -0.107 4.243 4.350 -0.000 0.000 0.196 1026 E C 2.802 179.425 176.600 0.038 0.000 0.996 1026 E CA 1.538 57.983 56.400 0.075 0.000 0.832 1026 E CB -0.349 29.375 29.700 0.041 0.000 0.756 1026 E HN 0.670 nan 8.360 nan 0.000 0.491 1027 S N -0.380 115.327 115.700 0.012 0.000 2.515 1027 S HA -0.090 4.380 4.470 -0.000 0.000 0.231 1027 S C 1.080 175.441 174.600 -0.397 0.000 0.987 1027 S CA 0.422 58.506 58.200 -0.193 0.000 0.936 1027 S CB -0.302 62.731 63.200 -0.278 0.000 0.766 1027 S HN 0.244 nan 8.310 nan 0.000 0.528 1028 Y N 0.613 120.946 120.300 0.056 0.000 2.751 1028 Y HA 0.479 5.029 4.550 -0.000 0.000 0.289 1028 Y C 1.231 177.143 175.900 0.020 0.000 1.110 1028 Y CA -0.794 57.337 58.100 0.052 0.000 1.251 1028 Y CB 0.077 38.599 38.460 0.103 0.000 1.178 1028 Y HN 0.140 nan 8.280 nan 0.000 0.540 1029 L N 0.340 121.611 121.223 0.079 0.000 2.027 1029 L HA -0.167 4.173 4.340 -0.000 0.000 0.206 1029 L C 1.706 178.593 176.870 0.029 0.000 1.074 1029 L CA 1.935 56.804 54.840 0.048 0.000 0.745 1029 L CB -0.351 41.721 42.059 0.021 0.000 0.898 1029 L HN 0.186 nan 8.230 nan 0.000 0.433 1030 D N -1.053 119.358 120.400 0.019 0.000 2.149 1030 D HA -0.205 4.435 4.640 -0.000 0.000 0.198 1030 D C 2.191 178.505 176.300 0.023 0.000 0.990 1030 D CA 1.023 55.030 54.000 0.012 0.000 0.839 1030 D CB 0.076 40.878 40.800 0.003 0.000 0.948 1030 D HN 0.359 nan 8.370 nan 0.000 0.460 1031 Q N -0.059 119.773 119.800 0.054 0.000 2.172 1031 Q HA 0.069 4.409 4.340 -0.000 0.000 0.200 1031 Q C 2.306 178.308 176.000 0.003 0.000 0.964 1031 Q CA 0.401 56.236 55.803 0.053 0.000 0.855 1031 Q CB -0.099 28.715 28.738 0.127 0.000 0.918 1031 Q HN 0.362 nan 8.270 nan 0.000 0.444 1032 I N -0.301 120.265 120.570 -0.007 0.000 2.315 1032 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 1032 I C 1.684 177.772 176.117 -0.048 0.000 1.117 1032 I CA 0.930 62.192 61.300 -0.064 0.000 1.404 1032 I CB -0.111 37.852 38.000 -0.061 0.000 1.071 1032 I HN 0.172 nan 8.210 nan 0.000 0.419 1033 L N 0.107 121.317 121.223 -0.023 0.000 2.291 1033 L HA -0.093 4.247 4.340 -0.000 0.000 0.214 1033 L C 0.768 177.627 176.870 -0.017 0.000 1.120 1033 L CA 0.360 55.187 54.840 -0.020 0.000 0.799 1033 L CB -0.437 41.615 42.059 -0.012 0.000 0.925 1033 L HN 0.394 nan 8.230 nan 0.000 0.446 1034 N N 0.578 119.270 118.700 -0.014 0.000 2.714 1034 N HA -0.208 4.532 4.740 -0.000 0.000 0.253 1034 N C 0.795 176.302 175.510 -0.005 0.000 1.024 1034 N CA 0.935 53.979 53.050 -0.010 0.000 0.726 1034 N CB -1.118 37.358 38.487 -0.017 0.000 0.908 1034 N HN 0.558 nan 8.380 nan 0.000 0.542 1035 G N -0.619 108.179 108.800 -0.003 0.000 2.212 1035 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.266 1035 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.266 1035 G C 0.429 175.327 174.900 -0.003 0.000 0.978 1035 G CA 0.557 45.656 45.100 -0.002 0.000 0.632 1035 G HN 0.665 nan 8.290 nan 0.000 0.537 1036 M N 1.147 120.744 119.600 -0.005 0.000 2.250 1036 M HA 0.223 4.703 4.480 -0.000 0.000 0.337 1036 M C 0.338 176.634 176.300 -0.007 0.000 1.161 1036 M CA 0.682 55.979 55.300 -0.006 0.000 1.088 1036 M CB 0.251 32.846 32.600 -0.008 0.000 1.639 1036 M HN 0.142 nan 8.290 nan 0.000 0.447 1037 D N 3.986 124.382 120.400 -0.007 0.000 2.713 1037 D HA 0.117 4.757 4.640 -0.000 0.000 0.229 1037 D C -1.066 175.226 176.300 -0.013 0.000 1.136 1037 D CA 0.264 54.259 54.000 -0.009 0.000 1.010 1037 D CB 0.262 41.057 40.800 -0.007 0.000 1.084 1037 D HN 0.352 nan 8.370 nan 0.000 0.495 1038 E N 1.243 121.435 120.200 -0.014 0.000 2.292 1038 E HA 0.229 4.579 4.350 -0.000 0.000 0.272 1038 E C -0.601 175.989 176.600 -0.017 0.000 0.881 1038 E CA -0.718 55.671 56.400 -0.019 0.000 0.754 1038 E CB 1.679 31.366 29.700 -0.022 0.000 1.201 1038 E HN 0.243 nan 8.360 nan 0.000 0.425 1039 E N 2.627 122.816 120.200 -0.018 0.000 2.081 1039 E HA 0.362 4.712 4.350 -0.000 0.000 0.276 1039 E C -0.318 176.270 176.600 -0.019 0.000 0.950 1039 E CA -0.427 55.963 56.400 -0.017 0.000 0.776 1039 E CB 1.241 30.931 29.700 -0.016 0.000 1.094 1039 E HN 0.332 nan 8.360 nan 0.000 0.402 1040 L N 1.912 123.124 121.223 -0.017 0.000 2.296 1040 L HA 0.471 4.811 4.340 -0.000 0.000 0.286 1040 L C 0.921 177.782 176.870 -0.016 0.000 1.023 1040 L CA -0.887 53.943 54.840 -0.017 0.000 0.812 1040 L CB 1.685 43.736 42.059 -0.014 0.000 1.223 1040 L HN 0.462 nan 8.230 nan 0.000 0.421 1041 G N 1.308 110.097 108.800 -0.018 0.000 2.507 1041 G HA2 0.379 4.339 3.960 -0.000 0.000 0.271 1041 G HA3 0.379 4.339 3.960 -0.000 0.000 0.271 1041 G C 0.232 175.125 174.900 -0.012 0.000 1.189 1041 G CA -0.322 44.768 45.100 -0.016 0.000 0.859 1041 G HN 0.674 nan 8.290 nan 0.000 0.542 1042 S N 0.186 115.880 115.700 -0.010 0.000 2.612 1042 S HA 0.091 4.561 4.470 -0.000 0.000 0.253 1042 S C 1.599 176.197 174.600 -0.003 0.000 1.346 1042 S CA -0.491 57.705 58.200 -0.007 0.000 0.976 1042 S CB 0.525 63.721 63.200 -0.007 0.000 0.949 1042 S HN 0.410 nan 8.310 nan 0.000 0.584 1043 L N 0.188 121.412 121.223 0.001 0.000 2.056 1043 L HA -0.062 4.278 4.340 -0.000 0.000 0.207 1043 L C 2.920 179.795 176.870 0.009 0.000 1.078 1043 L CA 1.553 56.397 54.840 0.006 0.000 0.749 1043 L CB -0.767 41.296 42.059 0.008 0.000 0.901 1043 L HN 0.763 nan 8.230 nan 0.000 0.433 1044 E N 0.211 120.414 120.200 0.005 0.000 2.110 1044 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 1044 E C 2.094 178.696 176.600 0.004 0.000 0.988 1044 E CA 1.212 57.616 56.400 0.006 0.000 0.804 1044 E CB 0.039 29.741 29.700 0.003 0.000 0.745 1044 E HN 0.475 nan 8.360 nan 0.000 0.458 1045 E N 0.033 120.232 120.200 -0.001 0.000 2.106 1045 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 1045 E C 1.889 178.485 176.600 -0.008 0.000 0.984 1045 E CA 0.597 56.992 56.400 -0.007 0.000 0.806 1045 E CB 0.082 29.775 29.700 -0.012 0.000 0.750 1045 E HN 0.106 nan 8.360 nan 0.000 0.458 1046 L N 1.147 122.369 121.223 -0.002 0.000 2.072 1046 L HA -0.148 4.192 4.340 -0.000 0.000 0.205 1046 L C 2.086 178.969 176.870 0.023 0.000 1.079 1046 L CA 1.573 56.415 54.840 0.002 0.000 0.752 1046 L CB -0.405 41.660 42.059 0.008 0.000 0.906 1046 L HN 0.064 nan 8.230 nan 0.000 0.436 1047 E N -0.328 119.896 120.200 0.040 0.000 2.048 1047 E HA -0.317 4.033 4.350 -0.000 0.000 0.202 1047 E C 2.187 178.814 176.600 0.045 0.000 1.021 1047 E CA 1.811 58.250 56.400 0.066 0.000 0.825 1047 E CB -0.104 29.622 29.700 0.044 0.000 0.756 1047 E HN 0.401 nan 8.360 nan 0.000 0.454 1048 K N 0.507 120.917 120.400 0.016 0.000 2.063 1048 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 1048 K C 1.933 178.521 176.600 -0.020 0.000 1.048 1048 K CA 1.237 57.525 56.287 0.002 0.000 0.928 1048 K CB -0.099 32.398 32.500 -0.004 0.000 0.713 1048 K HN 0.013 nan 8.250 nan 0.000 0.442 1049 K N 0.589 120.968 120.400 -0.035 0.000 2.525 1049 K HA 0.060 4.380 4.320 -0.000 0.000 0.192 1049 K C -0.316 176.208 176.600 -0.126 0.000 1.029 1049 K CA 0.044 56.290 56.287 -0.067 0.000 1.029 1049 K CB 0.135 32.595 32.500 -0.066 0.000 0.814 1049 K HN 0.118 nan 8.250 nan 0.000 0.503 1050 R N 0.346 120.762 120.500 -0.140 0.000 3.205 1050 R HA -0.153 4.187 4.340 -0.000 0.000 0.249 1050 R C -1.186 174.810 176.300 -0.507 0.000 0.937 1050 R CA 0.235 56.070 56.100 -0.442 0.000 0.641 1050 R CB -2.142 27.794 30.300 -0.606 0.000 1.114 1050 R HN -0.029 nan 8.270 nan 0.000 0.451 1051 V N 0.776 120.615 119.914 -0.125 0.000 2.656 1051 V HA 0.347 4.467 4.120 -0.000 0.000 0.307 1051 V C 0.413 176.555 176.094 0.081 0.000 1.051 1051 V CA -0.707 61.571 62.300 -0.036 0.000 0.893 1051 V CB 2.503 34.291 31.823 -0.057 0.000 0.999 1051 V HN 0.399 nan 8.190 nan 0.000 0.426 1052 C N 4.325 123.675 119.300 0.083 0.000 2.355 1052 C HA 0.618 5.078 4.460 -0.000 0.000 0.332 1052 C C 0.375 175.353 174.990 -0.019 0.000 1.255 1052 C CA -0.766 58.277 59.018 0.042 0.000 1.792 1052 C CB 0.923 28.677 27.740 0.024 0.000 2.300 1052 C HN 0.913 nan 8.230 nan 0.000 0.515 1053 R N 2.994 123.481 120.500 -0.022 0.000 2.229 1053 R HA 0.627 4.967 4.340 -0.000 0.000 0.332 1053 R C -1.160 175.105 176.300 -0.059 0.000 0.989 1053 R CA -0.313 55.764 56.100 -0.040 0.000 0.842 1053 R CB 0.378 30.670 30.300 -0.014 0.000 1.119 1053 R HN 0.772 nan 8.270 nan 0.000 0.456 1054 I N 6.677 127.167 120.570 -0.134 0.000 2.312 1054 I HA 0.253 4.423 4.170 -0.000 0.000 0.290 1054 I C -0.023 176.033 176.117 -0.102 0.000 1.008 1054 I CA -0.567 60.604 61.300 -0.215 0.000 1.226 1054 I CB 1.450 39.089 38.000 -0.601 0.000 1.371 1054 I HN 0.499 nan 8.210 nan 0.000 0.468 1055 I N 5.771 126.369 120.570 0.047 0.000 2.315 1055 I HA 0.331 4.501 4.170 -0.000 0.000 0.291 1055 I C 0.253 176.521 176.117 0.252 0.000 1.006 1055 I CA 0.071 61.441 61.300 0.118 0.000 1.265 1055 I CB 1.516 39.603 38.000 0.145 0.000 1.387 1055 I HN 0.518 nan 8.210 nan 0.000 0.475 1056 T N 2.412 117.089 114.554 0.206 0.000 2.923 1056 T HA 0.282 4.632 4.350 -0.000 0.000 0.311 1056 T C 0.615 175.467 174.700 0.253 0.000 1.183 1056 T CA -0.414 61.893 62.100 0.345 0.000 1.020 1056 T CB 1.454 70.573 68.868 0.419 0.000 1.165 1056 T HN 0.720 nan 8.240 nan 0.000 0.482 1057 T N -0.100 114.627 114.554 0.288 0.000 3.086 1057 T HA 0.306 4.656 4.350 -0.000 0.000 0.250 1057 T C 0.109 174.991 174.700 0.303 0.000 1.074 1057 T CA 0.131 62.380 62.100 0.248 0.000 0.988 1057 T CB -0.215 68.782 68.868 0.215 0.000 0.988 1057 T HN 0.725 nan 8.240 nan 0.000 0.530 1058 D N 0.058 120.649 120.400 0.318 0.000 2.579 1058 D HA 0.399 5.039 4.640 -0.000 0.000 0.257 1058 D C -1.552 175.013 176.300 0.441 0.000 1.176 1058 D CA -1.292 52.857 54.000 0.248 0.000 0.914 1058 D CB 0.474 41.354 40.800 0.133 0.000 1.431 1058 D HN -0.063 nan 8.370 nan 0.000 0.454 1059 F N 0.952 121.019 119.950 0.196 0.000 2.361 1059 F HA 0.426 4.953 4.527 -0.000 0.000 0.364 1059 F C -2.043 173.723 175.800 -0.056 0.000 1.117 1059 F CA -2.551 55.529 58.000 0.132 0.000 1.071 1059 F CB 1.352 40.448 39.000 0.161 0.000 1.188 1059 F HN 0.002 nan 8.300 nan 0.000 0.464 1060 P HA 0.103 nan 4.420 nan 0.000 0.278 1060 P C 1.093 178.217 177.300 -0.294 0.000 1.266 1060 P CA -0.459 62.498 63.100 -0.238 0.000 0.807 1060 P CB 1.621 33.053 31.700 -0.448 0.000 1.094 1061 L N 0.678 121.665 121.223 -0.394 0.000 2.021 1061 L HA -0.114 4.226 4.340 -0.000 0.000 0.215 1061 L C 0.254 176.723 176.870 -0.669 0.000 1.074 1061 L CA 2.150 56.627 54.840 -0.604 0.000 0.760 1061 L CB -1.005 40.543 42.059 -0.852 0.000 0.889 1061 L HN 0.311 nan 8.230 nan 0.000 0.433 1062 Y N -2.658 117.482 120.300 -0.266 0.000 2.512 1062 Y HA 0.545 5.095 4.550 -0.000 0.000 0.348 1062 Y C -0.456 175.304 175.900 -0.235 0.000 0.990 1062 Y CA -1.697 56.316 58.100 -0.145 0.000 1.033 1062 Y CB 1.192 39.650 38.460 -0.004 0.000 1.259 1062 Y HN -0.243 nan 8.280 nan 0.000 0.461 1063 F N 0.697 120.819 119.950 0.286 0.000 2.556 1063 F HA 0.816 5.343 4.527 -0.000 0.000 0.327 1063 F C -0.447 175.512 175.800 0.265 0.000 1.059 1063 F CA -1.162 56.980 58.000 0.235 0.000 0.953 1063 F CB 2.049 41.093 39.000 0.073 0.000 1.227 1063 F HN 0.238 nan 8.300 nan 0.000 0.478 1064 V N 3.323 123.498 119.914 0.435 0.000 3.077 1064 V HA 0.475 4.595 4.120 -0.000 0.000 0.299 1064 V C -1.536 174.619 176.094 0.101 0.000 1.276 1064 V CA -0.760 61.646 62.300 0.177 0.000 0.993 1064 V CB 2.223 34.065 31.823 0.031 0.000 1.076 1064 V HN 0.468 nan 8.190 nan 0.000 0.434 1065 I N 5.758 126.325 120.570 -0.006 0.000 2.365 1065 I HA 0.463 4.633 4.170 -0.000 0.000 0.291 1065 I C 0.078 176.154 176.117 -0.069 0.000 1.004 1065 I CA -0.049 61.226 61.300 -0.041 0.000 1.311 1065 I CB 1.370 39.316 38.000 -0.089 0.000 1.401 1065 I HN 0.635 nan 8.210 nan 0.000 0.491 1066 M N 5.743 125.313 119.600 -0.049 0.000 2.465 1066 M HA 0.377 4.857 4.480 -0.000 0.000 0.316 1066 M C -0.429 175.839 176.300 -0.054 0.000 1.121 1066 M CA -0.415 54.854 55.300 -0.052 0.000 0.934 1066 M CB 2.147 34.725 32.600 -0.036 0.000 1.692 1066 M HN 0.726 nan 8.290 nan 0.000 0.444 1067 S N 5.066 120.737 115.700 -0.048 0.000 2.608 1067 S HA 0.907 5.377 4.470 -0.000 0.000 0.291 1067 S C -0.633 173.951 174.600 -0.027 0.000 1.146 1067 S CA -0.761 57.413 58.200 -0.044 0.000 1.043 1067 S CB 1.997 65.175 63.200 -0.036 0.000 1.037 1067 S HN 0.968 nan 8.310 nan 0.000 0.520 1068 R N 0.000 120.486 120.500 -0.023 0.000 2.786 1068 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 1068 R CA 0.000 56.092 56.100 -0.013 0.000 0.921 1068 R CB 0.000 30.295 30.300 -0.009 0.000 0.687 1068 R HN 0.000 nan 8.270 nan 0.000 0.535