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_D DATA FIRST_RESID 910 DATA SEQUENCE ATGFLVSFMV DARGGSMRGS RHNGLRVVIP PRTCAAPTRI TCRLVKPQKL DATA SEQUENCE STPPPLAEEE GLASRIIALG PTGAQFLSPV IVEIPHFASX XXGDRELVVL DATA SEQUENCE RSENGSVWKE HRSRYGESYL DQILNGMDEE LGSLEELEKK RVCRIITTDF DATA SEQUENCE PLYFVIMSR 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 910 A HA 0.000 nan 4.320 nan 0.000 0.244 910 A C 0.000 177.571 177.584 -0.022 0.000 1.274 910 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 910 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 911 T N 1.502 116.040 114.554 -0.027 0.000 2.907 911 T HA 0.636 4.974 4.350 -0.019 0.000 0.284 911 T C 0.880 175.595 174.700 0.025 0.000 1.004 911 T CA 0.342 62.439 62.100 -0.005 0.000 1.063 911 T CB 1.621 70.492 68.868 0.004 0.000 0.992 911 T HN 1.367 nan 8.240 nan 0.000 0.483 912 G N 1.235 110.053 108.800 0.030 0.000 2.527 912 G HA2 0.530 4.479 3.960 -0.019 0.000 0.248 912 G HA3 0.530 4.479 3.960 -0.019 0.000 0.248 912 G C -0.751 174.239 174.900 0.150 0.000 1.231 912 G CA -0.498 44.616 45.100 0.023 0.000 0.838 912 G HN 0.622 nan 8.290 nan 0.000 0.570 913 F N -0.313 119.639 119.950 0.004 0.000 2.603 913 F HA 0.622 5.139 4.527 -0.017 0.000 0.317 913 F C 0.359 176.205 175.800 0.077 0.000 1.066 913 F CA -1.535 56.513 58.000 0.080 0.000 0.941 913 F CB 1.205 40.333 39.000 0.213 0.000 1.291 913 F HN 0.264 nan 8.300 nan 0.000 0.472 914 L N 1.273 122.577 121.223 0.136 0.000 2.084 914 L HA 0.081 4.409 4.340 -0.019 0.000 0.202 914 L C 1.463 178.441 176.870 0.180 0.000 1.074 914 L CA 1.186 56.051 54.840 0.041 0.000 0.757 914 L CB -0.218 41.879 42.059 0.063 0.000 0.918 914 L HN 0.762 nan 8.230 nan 0.000 0.444 915 V N -7.308 112.840 119.914 0.389 0.000 3.623 915 V HA 0.354 4.462 4.120 -0.019 0.000 0.283 915 V C 0.001 176.295 176.094 0.333 0.000 1.643 915 V CA -0.387 62.156 62.300 0.406 0.000 1.121 915 V CB 0.437 32.376 31.823 0.194 0.000 0.933 915 V HN 0.140 nan 8.190 nan 0.000 0.420 916 S N 0.810 116.715 115.700 0.341 0.000 2.550 916 S HA 0.918 5.376 4.470 -0.019 0.000 0.270 916 S C -1.487 173.190 174.600 0.129 0.000 1.145 916 S CA -0.352 57.880 58.200 0.052 0.000 0.852 916 S CB 1.942 65.163 63.200 0.035 0.000 1.119 916 S HN 1.216 nan 8.310 nan 0.000 0.465 917 F N 0.715 120.620 119.950 -0.075 0.000 2.703 917 F HA 0.664 5.179 4.527 -0.021 0.000 0.308 917 F C -1.046 174.737 175.800 -0.029 0.000 1.126 917 F CA -1.311 56.657 58.000 -0.054 0.000 0.959 917 F CB 0.819 39.750 39.000 -0.115 0.000 1.297 917 F HN 0.312 nan 8.300 nan 0.000 0.441 918 M N 2.971 122.679 119.600 0.180 0.000 2.211 918 M HA 0.602 5.070 4.480 -0.019 0.000 0.356 918 M C -0.785 175.641 176.300 0.212 0.000 1.216 918 M CA -0.675 54.697 55.300 0.121 0.000 1.134 918 M CB 1.326 33.978 32.600 0.087 0.000 1.564 918 M HN 0.684 nan 8.290 nan 0.000 0.463 919 V N 4.283 124.291 119.914 0.158 0.000 2.808 919 V HA 0.553 4.662 4.120 -0.019 0.000 0.308 919 V C -1.269 174.893 176.094 0.113 0.000 1.099 919 V CA -0.494 61.910 62.300 0.173 0.000 0.920 919 V CB 2.373 34.349 31.823 0.255 0.000 1.014 919 V HN 1.019 nan 8.190 nan 0.000 0.425 920 D N 4.846 125.301 120.400 0.091 0.000 2.831 920 D HA 0.573 5.202 4.640 -0.019 0.000 0.240 920 D C 1.013 177.353 176.300 0.067 0.000 1.183 920 D CA 0.256 54.297 54.000 0.068 0.000 1.079 920 D CB 0.972 41.800 40.800 0.046 0.000 1.262 920 D HN 0.582 nan 8.370 nan 0.000 0.634 921 A N -0.856 121.992 122.820 0.047 0.000 2.067 921 A HA -0.062 4.247 4.320 -0.019 0.000 0.219 921 A C 1.943 179.548 177.584 0.034 0.000 1.158 921 A CA 0.836 52.898 52.037 0.041 0.000 0.661 921 A CB -0.718 18.299 19.000 0.028 0.000 0.801 921 A HN 0.408 nan 8.150 nan 0.000 0.452 922 R N -0.693 119.827 120.500 0.033 0.000 2.235 922 R HA 0.176 4.505 4.340 -0.019 0.000 0.213 922 R C 1.377 177.691 176.300 0.023 0.000 1.059 922 R CA 0.346 56.461 56.100 0.024 0.000 0.997 922 R CB -0.490 29.823 30.300 0.022 0.000 0.884 922 R HN 0.628 nan 8.270 nan 0.000 0.462 923 G N -0.059 108.763 108.800 0.036 0.000 2.645 923 G HA2 -0.069 3.880 3.960 -0.019 0.000 0.246 923 G HA3 -0.069 3.880 3.960 -0.019 0.000 0.246 923 G C -0.058 174.858 174.900 0.026 0.000 1.322 923 G CA -0.558 44.561 45.100 0.033 0.000 0.898 923 G HN 0.656 nan 8.290 nan 0.000 0.573 924 G N -2.322 106.481 108.800 0.005 0.000 2.377 924 G HA2 0.633 4.581 3.960 -0.019 0.000 0.297 924 G HA3 0.633 4.581 3.960 -0.019 0.000 0.297 924 G C -0.809 174.055 174.900 -0.061 0.000 1.547 924 G CA 0.789 45.874 45.100 -0.024 0.000 0.833 924 G HN 2.000 nan 8.290 nan 0.000 0.583 925 S N 0.585 116.236 115.700 -0.083 0.000 2.498 925 S HA 0.767 5.225 4.470 -0.019 0.000 0.317 925 S C -0.113 174.401 174.600 -0.143 0.000 1.090 925 S CA -0.710 57.437 58.200 -0.089 0.000 1.089 925 S CB 0.583 63.754 63.200 -0.048 0.000 0.997 925 S HN 0.524 nan 8.310 nan 0.000 0.470 926 M N 4.298 123.786 119.600 -0.187 0.000 2.395 926 M HA 0.539 5.008 4.480 -0.019 0.000 0.307 926 M C -0.443 175.920 176.300 0.106 0.000 1.091 926 M CA -0.325 54.862 55.300 -0.188 0.000 0.919 926 M CB 2.083 34.179 32.600 -0.839 0.000 1.662 926 M HN 0.644 nan 8.290 nan 0.000 0.440 927 R N -0.095 120.499 120.500 0.156 0.000 2.740 927 R HA 0.720 5.048 4.340 -0.019 0.000 0.282 927 R C 0.264 176.469 176.300 -0.159 0.000 0.969 927 R CA -0.897 55.250 56.100 0.078 0.000 0.918 927 R CB 2.053 32.350 30.300 -0.005 0.000 1.175 927 R HN 0.912 nan 8.270 nan 0.000 0.464 928 G N 0.257 108.811 108.800 -0.411 0.000 2.378 928 G HA2 0.055 4.003 3.960 -0.019 0.000 0.255 928 G HA3 0.055 4.003 3.960 -0.019 0.000 0.255 928 G C 0.623 175.296 174.900 -0.378 0.000 1.270 928 G CA -0.478 44.158 45.100 -0.773 0.000 0.876 928 G HN 0.637 nan 8.290 nan 0.000 0.521 929 S N 2.308 117.805 115.700 -0.339 0.000 2.400 929 S HA -0.137 4.321 4.470 -0.019 0.000 0.232 929 S C 2.216 176.676 174.600 -0.234 0.000 1.025 929 S CA 0.814 58.892 58.200 -0.205 0.000 0.993 929 S CB -0.034 63.079 63.200 -0.144 0.000 0.808 929 S HN 0.658 nan 8.310 nan 0.000 0.478 930 R N 0.121 120.422 120.500 -0.332 0.000 2.127 930 R HA 0.105 4.433 4.340 -0.019 0.000 0.217 930 R C -0.057 175.771 176.300 -0.786 0.000 1.074 930 R CA 0.790 56.573 56.100 -0.527 0.000 0.991 930 R CB 0.161 30.113 30.300 -0.578 0.000 0.895 930 R HN 0.434 nan 8.270 nan 0.000 0.450 931 H N -0.091 118.903 119.070 -0.126 0.000 3.036 931 H HA 0.174 4.717 4.556 -0.022 0.000 0.295 931 H C -0.114 175.152 175.328 -0.103 0.000 1.124 931 H CA -0.674 55.318 56.048 -0.094 0.000 1.507 931 H CB 1.086 30.803 29.762 -0.075 0.000 1.591 931 H HN 0.002 nan 8.280 nan 0.000 0.510 932 N N 2.013 120.712 118.700 -0.002 0.000 2.137 932 N HA -0.130 4.598 4.740 -0.019 0.000 0.190 932 N C 2.107 177.615 175.510 -0.003 0.000 1.017 932 N CA 1.495 54.532 53.050 -0.022 0.000 0.859 932 N CB -0.074 38.401 38.487 -0.021 0.000 1.002 932 N HN 0.753 nan 8.380 nan 0.000 0.428 933 G N 0.038 108.847 108.800 0.015 0.000 2.534 933 G HA2 -0.061 3.888 3.960 -0.019 0.000 0.217 933 G HA3 -0.061 3.888 3.960 -0.019 0.000 0.217 933 G C 0.588 175.495 174.900 0.012 0.000 1.128 933 G CA -0.169 44.933 45.100 0.004 0.000 0.784 933 G HN 0.276 nan 8.290 nan 0.000 0.542 934 L N 0.642 121.882 121.223 0.028 0.000 2.313 934 L HA 0.582 4.910 4.340 -0.019 0.000 0.282 934 L C 0.159 177.088 176.870 0.098 0.000 1.092 934 L CA -0.633 54.241 54.840 0.057 0.000 0.831 934 L CB 0.757 42.857 42.059 0.069 0.000 1.159 934 L HN 0.017 nan 8.230 nan 0.000 0.442 935 R N 3.553 124.122 120.500 0.115 0.000 2.651 935 R HA 0.722 5.051 4.340 -0.019 0.000 0.278 935 R C -1.998 174.379 176.300 0.128 0.000 1.010 935 R CA -0.691 55.483 56.100 0.122 0.000 0.896 935 R CB 2.211 32.544 30.300 0.055 0.000 1.211 935 R HN 0.457 nan 8.270 nan 0.000 0.456 936 V N 4.253 124.236 119.914 0.116 0.000 2.525 936 V HA 0.427 4.536 4.120 -0.019 0.000 0.299 936 V C -0.842 175.259 176.094 0.012 0.000 1.034 936 V CA -0.743 61.612 62.300 0.092 0.000 0.863 936 V CB 2.032 33.963 31.823 0.181 0.000 0.999 936 V HN 0.488 nan 8.190 nan 0.000 0.423 937 V N 6.384 126.301 119.914 0.006 0.000 2.376 937 V HA 0.523 4.631 4.120 -0.019 0.000 0.287 937 V C -0.273 175.787 176.094 -0.056 0.000 1.015 937 V CA -0.333 61.950 62.300 -0.028 0.000 0.834 937 V CB 1.718 33.526 31.823 -0.025 0.000 1.001 937 V HN 0.703 nan 8.190 nan 0.000 0.428 938 I N 7.186 127.725 120.570 -0.051 0.000 2.405 938 I HA 0.351 4.509 4.170 -0.019 0.000 0.280 938 I C -2.396 173.686 176.117 -0.059 0.000 1.027 938 I CA -1.927 59.313 61.300 -0.101 0.000 1.161 938 I CB 2.128 40.101 38.000 -0.044 0.000 1.300 938 I HN 0.396 nan 8.210 nan 0.000 0.463 939 P HA 0.126 nan 4.420 nan 0.000 0.271 939 P C -2.487 174.802 177.300 -0.019 0.000 1.233 939 P CA -1.032 62.043 63.100 -0.041 0.000 0.789 939 P CB -0.216 31.453 31.700 -0.051 0.000 0.951 940 P HA 0.047 nan 4.420 nan 0.000 0.266 940 P C 0.208 177.512 177.300 0.006 0.000 1.195 940 P CA 0.429 63.531 63.100 0.003 0.000 0.768 940 P CB 0.132 31.832 31.700 0.000 0.000 0.838 941 R N -0.350 120.160 120.500 0.017 0.000 4.000 941 R HA -0.162 4.166 4.340 -0.019 0.000 0.362 941 R C 1.021 177.338 176.300 0.029 0.000 1.183 941 R CA 1.735 57.846 56.100 0.019 0.000 1.011 941 R CB -3.102 27.203 30.300 0.008 0.000 1.501 941 R HN 0.693 nan 8.270 nan 0.000 0.553 942 T N -4.237 110.341 114.554 0.039 0.000 3.044 942 T HA 0.108 4.447 4.350 -0.019 0.000 0.255 942 T C 1.174 175.988 174.700 0.189 0.000 1.073 942 T CA 0.494 62.637 62.100 0.072 0.000 1.125 942 T CB 0.257 69.128 68.868 0.006 0.000 0.908 942 T HN 0.345 nan 8.240 nan 0.000 0.480 943 C N 2.443 121.857 119.300 0.189 0.000 2.307 943 C HA 0.827 5.276 4.460 -0.019 0.000 0.340 943 C C 1.875 176.917 174.990 0.087 0.000 1.275 943 C CA -0.407 58.744 59.018 0.222 0.000 1.811 943 C CB -0.272 27.614 27.740 0.242 0.000 2.372 943 C HN 0.638 nan 8.230 nan 0.000 0.531 944 A N 4.067 126.905 122.820 0.030 0.000 2.167 944 A HA 0.563 4.871 4.320 -0.019 0.000 0.214 944 A C 0.913 178.495 177.584 -0.003 0.000 1.151 944 A CA 1.102 53.140 52.037 0.002 0.000 0.735 944 A CB -0.095 18.889 19.000 -0.027 0.000 0.802 944 A HN 1.511 nan 8.150 nan 0.000 0.467 945 A N -1.300 121.520 122.820 -0.001 0.000 2.610 945 A HA 0.645 4.953 4.320 -0.019 0.000 0.291 945 A C -3.264 174.326 177.584 0.010 0.000 1.086 945 A CA -1.471 50.565 52.037 -0.003 0.000 0.677 945 A CB 0.310 19.296 19.000 -0.023 0.000 1.278 945 A HN -0.042 nan 8.150 nan 0.000 0.414 946 P HA 0.376 nan 4.420 nan 0.000 0.264 946 P C -0.517 176.786 177.300 0.005 0.000 1.193 946 P CA 0.713 63.824 63.100 0.019 0.000 0.763 946 P CB 0.746 32.455 31.700 0.015 0.000 0.810 947 T N 2.630 117.191 114.554 0.013 0.000 2.956 947 T HA 0.365 4.704 4.350 -0.019 0.000 0.312 947 T C -0.812 173.875 174.700 -0.021 0.000 1.151 947 T CA -0.781 61.313 62.100 -0.009 0.000 1.024 947 T CB 1.445 70.308 68.868 -0.008 0.000 1.140 947 T HN 0.305 nan 8.240 nan 0.000 0.473 948 R N 3.613 124.083 120.500 -0.050 0.000 2.229 948 R HA 0.501 4.830 4.340 -0.019 0.000 0.332 948 R C -0.663 175.541 176.300 -0.161 0.000 0.989 948 R CA -0.573 55.468 56.100 -0.098 0.000 0.842 948 R CB 0.250 30.509 30.300 -0.068 0.000 1.119 948 R HN 0.422 nan 8.270 nan 0.000 0.456 949 I N 4.568 124.922 120.570 -0.361 0.000 2.385 949 I HA 0.216 4.375 4.170 -0.019 0.000 0.294 949 I C 0.514 176.301 176.117 -0.549 0.000 0.988 949 I CA -0.258 60.764 61.300 -0.463 0.000 1.265 949 I CB 1.479 38.961 38.000 -0.863 0.000 1.388 949 I HN 0.751 nan 8.210 nan 0.000 0.480 950 T N 2.090 116.456 114.554 -0.314 0.000 2.908 950 T HA 0.601 4.940 4.350 -0.019 0.000 0.290 950 T C -0.575 174.022 174.700 -0.173 0.000 1.034 950 T CA -0.784 61.191 62.100 -0.209 0.000 1.010 950 T CB 2.021 70.833 68.868 -0.094 0.000 1.068 950 T HN 0.747 nan 8.240 nan 0.000 0.481 951 C N 3.015 122.307 119.300 -0.013 0.000 2.705 951 C HA 0.750 5.199 4.460 -0.019 0.000 0.369 951 C C -1.000 174.090 174.990 0.168 0.000 1.069 951 C CA -0.506 58.556 59.018 0.073 0.000 1.260 951 C CB -0.189 27.670 27.740 0.198 0.000 1.764 951 C HN 1.107 nan 8.230 nan 0.000 0.469 952 R N 4.446 125.016 120.500 0.116 0.000 2.750 952 R HA 0.748 5.077 4.340 -0.019 0.000 0.281 952 R C -1.297 175.074 176.300 0.118 0.000 0.972 952 R CA -0.729 55.446 56.100 0.125 0.000 0.912 952 R CB 1.635 31.998 30.300 0.106 0.000 1.187 952 R HN 0.669 nan 8.270 nan 0.000 0.464 953 L N 2.535 123.819 121.223 0.101 0.000 2.283 953 L HA 0.449 4.778 4.340 -0.019 0.000 0.281 953 L C -0.654 176.253 176.870 0.062 0.000 1.033 953 L CA -0.929 53.954 54.840 0.072 0.000 0.848 953 L CB 1.337 43.421 42.059 0.042 0.000 1.226 953 L HN 0.256 nan 8.230 nan 0.000 0.429 954 V N 3.021 122.968 119.914 0.056 0.000 2.539 954 V HA 0.287 4.396 4.120 -0.019 0.000 0.292 954 V C 0.480 176.576 176.094 0.003 0.000 1.045 954 V CA -0.941 61.380 62.300 0.034 0.000 0.945 954 V CB 1.853 33.695 31.823 0.031 0.000 0.993 954 V HN 0.610 nan 8.190 nan 0.000 0.464 955 K N 5.671 126.075 120.400 0.007 0.000 2.350 955 K HA 0.201 4.509 4.320 -0.019 0.000 0.279 955 K C -1.424 175.159 176.600 -0.027 0.000 1.027 955 K CA -1.368 54.921 56.287 0.002 0.000 0.969 955 K CB 1.177 33.685 32.500 0.013 0.000 0.954 955 K HN 0.402 nan 8.250 nan 0.000 0.474 956 P HA -0.251 nan 4.420 nan 0.000 0.216 956 P C 0.981 178.254 177.300 -0.045 0.000 1.150 956 P CA 1.449 64.510 63.100 -0.065 0.000 0.843 956 P CB 0.160 31.821 31.700 -0.064 0.000 0.787 957 Q N -0.583 119.204 119.800 -0.022 0.000 2.482 957 Q HA -0.054 4.274 4.340 -0.019 0.000 0.209 957 Q C 1.336 177.336 176.000 -0.000 0.000 0.961 957 Q CA 0.867 56.664 55.803 -0.010 0.000 0.945 957 Q CB -0.311 28.424 28.738 -0.005 0.000 1.012 957 Q HN 0.164 nan 8.270 nan 0.000 0.515 958 K N 0.285 120.683 120.400 -0.002 0.000 2.366 958 K HA 0.100 4.408 4.320 -0.019 0.000 0.198 958 K C 0.317 176.929 176.600 0.021 0.000 1.044 958 K CA 0.073 56.367 56.287 0.013 0.000 0.973 958 K CB 0.080 32.591 32.500 0.018 0.000 0.767 958 K HN 0.193 nan 8.250 nan 0.000 0.475 959 L N 1.307 122.531 121.223 0.001 0.000 2.349 959 L HA 0.036 4.364 4.340 -0.019 0.000 0.275 959 L C 1.490 178.395 176.870 0.058 0.000 1.115 959 L CA 0.408 55.266 54.840 0.030 0.000 0.820 959 L CB 1.408 43.462 42.059 -0.008 0.000 1.135 959 L HN 0.036 nan 8.230 nan 0.000 0.445 960 S N -0.290 115.461 115.700 0.086 0.000 2.395 960 S HA -0.026 4.433 4.470 -0.019 0.000 0.225 960 S C 0.734 175.386 174.600 0.086 0.000 1.027 960 S CA 0.706 58.950 58.200 0.074 0.000 0.965 960 S CB -0.447 62.794 63.200 0.068 0.000 0.812 960 S HN 0.732 nan 8.310 nan 0.000 0.482 961 T N 0.958 115.592 114.554 0.133 0.000 2.912 961 T HA 0.642 4.981 4.350 -0.019 0.000 0.326 961 T C -3.164 171.699 174.700 0.272 0.000 1.080 961 T CA -2.138 60.064 62.100 0.170 0.000 1.000 961 T CB 1.794 70.770 68.868 0.179 0.000 1.008 961 T HN -0.016 nan 8.240 nan 0.000 0.473 962 P HA 0.491 nan 4.420 nan 0.000 0.282 962 P C -2.870 174.314 177.300 -0.194 0.000 1.287 962 P CA -2.176 60.944 63.100 0.033 0.000 0.792 962 P CB -0.564 31.094 31.700 -0.070 0.000 1.163 963 P HA 0.220 nan 4.420 nan 0.000 0.271 963 P C -2.293 174.749 177.300 -0.431 0.000 1.226 963 P CA -0.820 61.617 63.100 -1.105 0.000 0.765 963 P CB -1.194 29.755 31.700 -1.253 0.000 0.835 964 P HA 0.129 nan 4.420 nan 0.000 0.267 964 P C -0.769 176.467 177.300 -0.107 0.000 1.209 964 P CA 0.523 63.563 63.100 -0.099 0.000 0.763 964 P CB 0.363 32.056 31.700 -0.011 0.000 0.816 965 L N 2.016 123.188 121.223 -0.086 0.000 2.354 965 L HA 0.772 5.101 4.340 -0.019 0.000 0.269 965 L C 0.561 177.407 176.870 -0.040 0.000 1.005 965 L CA -1.146 53.652 54.840 -0.070 0.000 0.819 965 L CB 1.928 43.940 42.059 -0.080 0.000 1.311 965 L HN 0.290 nan 8.230 nan 0.000 0.423 966 A N 1.228 124.031 122.820 -0.029 0.000 2.240 966 A HA 0.370 4.678 4.320 -0.019 0.000 0.292 966 A C 0.994 178.567 177.584 -0.018 0.000 1.121 966 A CA -0.285 51.741 52.037 -0.018 0.000 0.851 966 A CB 0.332 19.325 19.000 -0.011 0.000 1.167 966 A HN 0.912 nan 8.150 nan 0.000 0.503 967 E N 0.176 120.368 120.200 -0.012 0.000 2.048 967 E HA -0.228 4.111 4.350 -0.019 0.000 0.202 967 E C 0.534 177.128 176.600 -0.011 0.000 1.021 967 E CA 1.885 58.279 56.400 -0.011 0.000 0.825 967 E CB -0.112 29.583 29.700 -0.007 0.000 0.756 967 E HN 0.732 nan 8.360 nan 0.000 0.454 968 E N 0.744 120.938 120.200 -0.010 0.000 2.370 968 E HA 0.102 4.441 4.350 -0.019 0.000 0.194 968 E C -0.462 176.132 176.600 -0.011 0.000 1.057 968 E CA -0.055 56.340 56.400 -0.008 0.000 1.011 968 E CB 0.314 30.011 29.700 -0.006 0.000 1.132 968 E HN 0.276 nan 8.360 nan 0.000 0.450 969 E N 0.076 120.266 120.200 -0.016 0.000 2.221 969 E HA 0.602 4.941 4.350 -0.019 0.000 0.268 969 E C -0.137 176.449 176.600 -0.023 0.000 0.933 969 E CA -0.726 55.661 56.400 -0.023 0.000 0.809 969 E CB 2.066 31.746 29.700 -0.032 0.000 1.190 969 E HN 0.117 nan 8.360 nan 0.000 0.406 970 G N 1.171 109.958 108.800 -0.022 0.000 2.704 970 G HA2 0.459 4.408 3.960 -0.019 0.000 0.293 970 G HA3 0.459 4.408 3.960 -0.019 0.000 0.293 970 G C -1.145 173.747 174.900 -0.013 0.000 1.421 970 G CA -0.768 44.328 45.100 -0.007 0.000 0.870 970 G HN 0.297 nan 8.290 nan 0.000 0.492 971 L N 0.634 121.858 121.223 0.001 0.000 2.395 971 L HA 0.509 4.838 4.340 -0.019 0.000 0.269 971 L C 1.171 178.064 176.870 0.040 0.000 1.133 971 L CA -0.481 54.345 54.840 -0.024 0.000 0.812 971 L CB 1.817 43.856 42.059 -0.033 0.000 1.125 971 L HN 0.721 nan 8.230 nan 0.000 0.452 972 A N 1.418 124.168 122.820 -0.118 0.000 2.508 972 A HA 0.344 4.653 4.320 -0.019 0.000 0.250 972 A C 0.423 177.477 177.584 -0.884 0.000 1.208 972 A CA 0.270 52.147 52.037 -0.267 0.000 0.960 972 A CB 0.269 19.184 19.000 -0.142 0.000 1.099 972 A HN 0.717 nan 8.150 nan 0.000 0.542 973 S N -1.271 114.045 115.700 -0.641 0.000 2.705 973 S HA 0.670 5.128 4.470 -0.019 0.000 0.280 973 S C -0.426 174.012 174.600 -0.270 0.000 1.174 973 S CA -0.874 56.955 58.200 -0.619 0.000 0.823 973 S CB 0.948 63.966 63.200 -0.304 0.000 1.162 973 S HN 0.315 nan 8.310 nan 0.000 0.487 974 R N -0.242 120.169 120.500 -0.150 0.000 2.726 974 R HA 0.378 4.707 4.340 -0.019 0.000 0.272 974 R C -0.084 176.200 176.300 -0.026 0.000 1.097 974 R CA -0.619 55.456 56.100 -0.042 0.000 1.198 974 R CB 0.091 30.384 30.300 -0.011 0.000 1.114 974 R HN 0.523 nan 8.270 nan 0.000 0.550 975 I N 1.999 122.563 120.570 -0.009 0.000 2.634 975 I HA 0.081 4.240 4.170 -0.019 0.000 0.284 975 I C 0.505 176.685 176.117 0.105 0.000 1.124 975 I CA 0.054 61.377 61.300 0.037 0.000 1.417 975 I CB 0.182 38.125 38.000 -0.095 0.000 1.396 975 I HN 0.407 nan 8.210 nan 0.000 0.571 976 I N 4.719 125.412 120.570 0.206 0.000 2.382 976 I HA 0.461 4.620 4.170 -0.019 0.000 0.286 976 I C -0.000 176.278 176.117 0.269 0.000 1.002 976 I CA -0.314 61.109 61.300 0.206 0.000 1.135 976 I CB 1.701 39.818 38.000 0.195 0.000 1.288 976 I HN 0.664 nan 8.210 nan 0.000 0.448 977 A N 8.131 131.074 122.820 0.205 0.000 2.267 977 A HA 0.816 5.125 4.320 -0.019 0.000 0.315 977 A C -0.803 176.763 177.584 -0.029 0.000 1.297 977 A CA -0.393 51.727 52.037 0.139 0.000 0.865 977 A CB 0.406 19.526 19.000 0.201 0.000 1.165 977 A HN 0.668 nan 8.150 nan 0.000 0.513 978 L N 2.488 123.602 121.223 -0.182 0.000 2.329 978 L HA 0.820 5.149 4.340 -0.019 0.000 0.279 978 L C 0.660 177.281 176.870 -0.415 0.000 1.014 978 L CA -0.418 54.126 54.840 -0.493 0.000 0.814 978 L CB 2.323 43.733 42.059 -1.082 0.000 1.257 978 L HN 0.799 nan 8.230 nan 0.000 0.424 979 G N 1.884 110.506 108.800 -0.296 0.000 2.694 979 G HA2 0.681 4.629 3.960 -0.019 0.000 0.290 979 G HA3 0.681 4.629 3.960 -0.019 0.000 0.290 979 G C -3.141 171.832 174.900 0.121 0.000 1.386 979 G CA -1.352 43.738 45.100 -0.018 0.000 0.872 979 G HN 0.228 nan 8.290 nan 0.000 0.475 980 P HA 0.244 nan 4.420 nan 0.000 0.271 980 P C 0.226 177.572 177.300 0.077 0.000 1.216 980 P CA -0.006 63.118 63.100 0.040 0.000 0.776 980 P CB 0.576 32.268 31.700 -0.013 0.000 0.881 981 T N 2.611 117.163 114.554 -0.003 0.000 2.871 981 T HA 0.291 4.629 4.350 -0.019 0.000 0.296 981 T C 1.402 176.083 174.700 -0.033 0.000 0.998 981 T CA 1.471 63.551 62.100 -0.033 0.000 1.162 981 T CB -0.650 68.149 68.868 -0.114 0.000 0.947 981 T HN 0.840 nan 8.240 nan 0.000 0.536 982 G N 2.093 110.884 108.800 -0.014 0.000 2.141 982 G HA2 -0.054 3.894 3.960 -0.019 0.000 0.242 982 G HA3 -0.054 3.894 3.960 -0.019 0.000 0.242 982 G C 0.257 175.092 174.900 -0.108 0.000 0.982 982 G CA -0.203 44.862 45.100 -0.059 0.000 0.662 982 G HN 1.208 nan 8.290 nan 0.000 0.527 983 A N 0.069 122.808 122.820 -0.136 0.000 2.477 983 A HA 0.572 4.881 4.320 -0.019 0.000 0.246 983 A C 0.543 177.820 177.584 -0.512 0.000 1.078 983 A CA 0.436 52.254 52.037 -0.365 0.000 0.770 983 A CB 0.331 19.039 19.000 -0.487 0.000 1.011 983 A HN 0.385 nan 8.150 nan 0.000 0.494 984 Q N 1.454 120.944 119.800 -0.516 0.000 2.307 984 Q HA 0.520 4.848 4.340 -0.019 0.000 0.262 984 Q C -1.313 174.341 176.000 -0.577 0.000 0.961 984 Q CA 0.018 55.583 55.803 -0.396 0.000 0.882 984 Q CB 1.617 30.233 28.738 -0.204 0.000 1.264 984 Q HN 0.630 nan 8.270 nan 0.000 0.446 985 F N 0.765 120.626 119.950 -0.148 0.000 2.450 985 F HA 0.291 4.807 4.527 -0.020 0.000 0.328 985 F C 1.486 177.244 175.800 -0.070 0.000 1.068 985 F CA -0.762 57.168 58.000 -0.116 0.000 1.007 985 F CB 0.890 39.810 39.000 -0.133 0.000 1.251 985 F HN 0.384 nan 8.300 nan 0.000 0.492 986 L N 0.578 121.883 121.223 0.136 0.000 2.554 986 L HA 0.131 4.459 4.340 -0.019 0.000 0.226 986 L C 0.429 177.328 176.870 0.048 0.000 1.137 986 L CA 0.487 55.363 54.840 0.060 0.000 0.863 986 L CB -0.278 41.803 42.059 0.036 0.000 0.985 986 L HN 0.600 nan 8.230 nan 0.000 0.451 987 S N -1.291 114.448 115.700 0.064 0.000 2.558 987 S HA 0.413 4.871 4.470 -0.019 0.000 0.277 987 S C -2.874 171.718 174.600 -0.013 0.000 1.143 987 S CA -1.190 57.005 58.200 -0.007 0.000 0.865 987 S CB 1.630 64.797 63.200 -0.055 0.000 1.102 987 S HN -0.279 nan 8.310 nan 0.000 0.454 988 P HA 0.099 nan 4.420 nan 0.000 0.264 988 P C -0.085 177.145 177.300 -0.116 0.000 1.173 988 P CA 0.060 63.142 63.100 -0.030 0.000 0.761 988 P CB 0.005 31.686 31.700 -0.032 0.000 0.794 989 V N 1.219 121.031 119.914 -0.170 0.000 2.881 989 V HA 0.634 4.742 4.120 -0.019 0.000 0.316 989 V C -0.071 175.975 176.094 -0.079 0.000 1.070 989 V CA -1.060 61.086 62.300 -0.256 0.000 0.976 989 V CB 1.897 33.344 31.823 -0.627 0.000 1.038 989 V HN 0.256 nan 8.190 nan 0.000 0.446 990 I N 1.903 122.441 120.570 -0.054 0.000 2.474 990 I HA 0.663 4.822 4.170 -0.019 0.000 0.294 990 I C -0.900 175.228 176.117 0.020 0.000 1.005 990 I CA -0.851 60.448 61.300 -0.001 0.000 1.113 990 I CB 2.109 40.108 38.000 -0.002 0.000 1.289 990 I HN 0.451 nan 8.210 nan 0.000 0.436 991 V N 5.255 125.177 119.914 0.013 0.000 2.577 991 V HA 0.380 4.488 4.120 -0.019 0.000 0.303 991 V C -0.582 175.501 176.094 -0.018 0.000 1.042 991 V CA -0.688 61.620 62.300 0.013 0.000 0.872 991 V CB 1.938 33.756 31.823 -0.009 0.000 0.998 991 V HN 0.682 nan 8.190 nan 0.000 0.423 992 E N 4.749 124.954 120.200 0.009 0.000 2.158 992 E HA 0.600 4.939 4.350 -0.019 0.000 0.271 992 E C -1.274 175.326 176.600 -0.000 0.000 0.911 992 E CA -0.684 55.715 56.400 -0.002 0.000 0.767 992 E CB 2.166 31.871 29.700 0.008 0.000 1.120 992 E HN 0.403 nan 8.360 nan 0.000 0.405 993 I N 4.154 124.712 120.570 -0.019 0.000 2.389 993 I HA 0.338 4.496 4.170 -0.019 0.000 0.288 993 I C -2.409 173.689 176.117 -0.032 0.000 0.999 993 I CA -3.013 58.272 61.300 -0.025 0.000 1.129 993 I CB 1.064 39.038 38.000 -0.044 0.000 1.288 993 I HN 0.203 nan 8.210 nan 0.000 0.444 994 P HA 0.291 nan 4.420 nan 0.000 0.274 994 P C -1.003 176.203 177.300 -0.157 0.000 1.231 994 P CA 0.213 63.231 63.100 -0.136 0.000 0.790 994 P CB 0.513 32.143 31.700 -0.116 0.000 0.951 995 H N -0.753 118.232 119.070 -0.143 0.000 2.908 995 H HA 0.644 5.187 4.556 -0.021 0.000 0.350 995 H C -0.848 174.399 175.328 -0.134 0.000 1.217 995 H CA -0.956 54.929 56.048 -0.272 0.000 1.168 995 H CB 0.023 29.653 29.762 -0.221 0.000 1.891 995 H HN 0.052 nan 8.280 nan 0.000 0.566 996 F N 0.605 120.661 119.950 0.177 0.000 2.406 996 F HA 0.546 5.071 4.527 -0.002 0.000 0.327 996 F C 1.264 177.172 175.800 0.179 0.000 1.153 996 F CA -0.519 57.539 58.000 0.098 0.000 1.218 996 F CB 0.246 39.279 39.000 0.056 0.000 1.215 996 F HN 0.855 nan 8.300 nan 0.000 0.570 997 A N 1.177 124.174 122.820 0.296 0.000 2.448 997 A HA 0.462 4.771 4.320 -0.019 0.000 0.239 997 A C 0.349 178.051 177.584 0.196 0.000 1.080 997 A CA 0.226 52.384 52.037 0.202 0.000 0.779 997 A CB -0.197 18.871 19.000 0.112 0.000 1.026 997 A HN 0.871 nan 8.150 nan 0.000 0.499 1003 D N 0.546 120.944 120.400 -0.002 0.000 2.316 1003 D HA 0.350 4.979 4.640 -0.019 0.000 0.245 1003 D C 0.656 176.953 176.300 -0.004 0.000 1.171 1003 D CA -0.104 53.895 54.000 -0.002 0.000 0.856 1003 D CB 1.444 42.242 40.800 -0.003 0.000 1.090 1003 D HN 0.289 nan 8.370 nan 0.000 0.476 1004 R N 2.255 122.754 120.500 -0.001 0.000 4.045 1004 R HA 0.027 4.355 4.340 -0.019 0.000 0.174 1004 R C 0.073 176.367 176.300 -0.011 0.000 1.805 1004 R CA 0.301 56.400 56.100 -0.002 0.000 1.368 1004 R CB -0.106 30.197 30.300 0.006 0.000 1.362 1004 R HN 0.416 nan 8.270 nan 0.000 0.777 1005 E N 1.785 121.973 120.200 -0.020 0.000 2.246 1005 E HA 0.244 4.583 4.350 -0.019 0.000 0.266 1005 E C -1.146 175.424 176.600 -0.050 0.000 0.880 1005 E CA -0.645 55.739 56.400 -0.028 0.000 0.762 1005 E CB 1.103 30.794 29.700 -0.016 0.000 1.180 1005 E HN 0.220 nan 8.360 nan 0.000 0.416 1006 L N 4.822 126.001 121.223 -0.072 0.000 2.307 1006 L HA 0.594 4.923 4.340 -0.019 0.000 0.284 1006 L C -0.216 176.617 176.870 -0.061 0.000 1.023 1006 L CA -0.965 53.808 54.840 -0.111 0.000 0.810 1006 L CB 1.533 43.467 42.059 -0.209 0.000 1.231 1006 L HN 0.436 nan 8.230 nan 0.000 0.423 1007 V N 1.695 121.584 119.914 -0.042 0.000 3.040 1007 V HA 0.680 4.789 4.120 -0.019 0.000 0.312 1007 V C -0.638 175.475 176.094 0.032 0.000 1.115 1007 V CA -0.664 61.641 62.300 0.009 0.000 0.998 1007 V CB 2.362 34.202 31.823 0.029 0.000 1.042 1007 V HN 0.362 nan 8.190 nan 0.000 0.433 1008 V N 4.094 124.066 119.914 0.096 0.000 2.435 1008 V HA 0.547 4.655 4.120 -0.019 0.000 0.290 1008 V C -0.007 176.240 176.094 0.255 0.000 1.030 1008 V CA -0.403 61.989 62.300 0.154 0.000 0.881 1008 V CB 1.177 33.099 31.823 0.165 0.000 0.983 1008 V HN 0.807 nan 8.190 nan 0.000 0.445 1009 L N 5.682 127.086 121.223 0.301 0.000 2.330 1009 L HA 0.801 5.129 4.340 -0.019 0.000 0.271 1009 L C -0.048 177.135 176.870 0.522 0.000 1.013 1009 L CA -0.791 54.282 54.840 0.387 0.000 0.816 1009 L CB 2.085 44.350 42.059 0.343 0.000 1.287 1009 L HN 0.758 nan 8.230 nan 0.000 0.435 1010 R N 0.428 121.173 120.500 0.409 0.000 2.740 1010 R HA 0.705 5.034 4.340 -0.019 0.000 0.273 1010 R C -1.356 174.864 176.300 -0.132 0.000 0.998 1010 R CA -0.683 55.472 56.100 0.091 0.000 0.900 1010 R CB 2.002 32.199 30.300 -0.172 0.000 1.223 1010 R HN 0.485 nan 8.270 nan 0.000 0.466 1011 S N 0.524 115.901 115.700 -0.539 0.000 2.594 1011 S HA 0.199 4.658 4.470 -0.019 0.000 0.296 1011 S C 0.217 174.519 174.600 -0.497 0.000 1.124 1011 S CA -0.684 57.075 58.200 -0.735 0.000 1.011 1011 S CB 1.660 63.901 63.200 -1.598 0.000 1.016 1011 S HN 0.702 nan 8.310 nan 0.000 0.485 1012 E N 3.556 123.553 120.200 -0.339 0.000 2.028 1012 E HA -0.095 4.244 4.350 -0.019 0.000 0.191 1012 E C 1.169 177.602 176.600 -0.279 0.000 0.988 1012 E CA 1.428 57.671 56.400 -0.263 0.000 0.799 1012 E CB -0.194 29.404 29.700 -0.170 0.000 0.755 1012 E HN 0.882 nan 8.360 nan 0.000 0.447 1013 N N -1.610 116.933 118.700 -0.261 0.000 2.171 1013 N HA 0.122 4.850 4.740 -0.019 0.000 0.212 1013 N C 1.077 176.451 175.510 -0.227 0.000 1.184 1013 N CA 0.835 53.752 53.050 -0.222 0.000 0.888 1013 N CB 1.126 39.526 38.487 -0.145 0.000 1.038 1013 N HN 0.176 nan 8.380 nan 0.000 0.517 1014 G N -0.164 108.461 108.800 -0.291 0.000 2.232 1014 G HA2 -0.322 3.626 3.960 -0.019 0.000 0.226 1014 G HA3 -0.322 3.626 3.960 -0.019 0.000 0.226 1014 G C 0.983 175.819 174.900 -0.106 0.000 0.996 1014 G CA 0.563 45.565 45.100 -0.164 0.000 0.626 1014 G HN 0.692 nan 8.290 nan 0.000 0.509 1015 S N -1.119 114.507 115.700 -0.123 0.000 2.492 1015 S HA 0.587 5.046 4.470 -0.019 0.000 0.218 1015 S C 0.599 175.185 174.600 -0.023 0.000 1.016 1015 S CA 0.770 58.955 58.200 -0.026 0.000 0.916 1015 S CB 0.896 64.093 63.200 -0.004 0.000 0.791 1015 S HN 0.950 nan 8.310 nan 0.000 0.513 1016 V N 1.796 121.622 119.914 -0.146 0.000 2.540 1016 V HA 0.474 4.582 4.120 -0.019 0.000 0.302 1016 V C -1.588 174.398 176.094 -0.179 0.000 1.035 1016 V CA -0.931 61.334 62.300 -0.058 0.000 0.873 1016 V CB 1.223 33.029 31.823 -0.028 0.000 0.992 1016 V HN 0.509 nan 8.190 nan 0.000 0.428 1017 W N 4.814 126.135 121.300 0.036 0.000 2.376 1017 W HA 0.704 5.354 4.660 -0.017 0.000 0.312 1017 W C 0.195 176.739 176.519 0.041 0.000 1.060 1017 W CA -0.577 56.794 57.345 0.043 0.000 1.221 1017 W CB 1.452 30.939 29.460 0.046 0.000 1.281 1017 W HN 0.538 nan 8.180 nan 0.000 0.456 1018 K N 0.884 121.432 120.400 0.246 0.000 2.400 1018 K HA 0.609 4.918 4.320 -0.019 0.000 0.246 1018 K C -0.700 176.028 176.600 0.213 0.000 0.995 1018 K CA -1.105 55.291 56.287 0.182 0.000 0.840 1018 K CB 2.202 34.766 32.500 0.107 0.000 1.293 1018 K HN 0.428 nan 8.250 nan 0.000 0.445 1019 E N 1.108 121.409 120.200 0.169 0.000 2.354 1019 E HA -0.002 4.337 4.350 -0.019 0.000 0.269 1019 E C -1.127 175.601 176.600 0.214 0.000 1.036 1019 E CA -0.482 56.027 56.400 0.182 0.000 0.876 1019 E CB 0.610 30.380 29.700 0.116 0.000 1.009 1019 E HN 0.618 nan 8.360 nan 0.000 0.416 1020 H N 3.569 122.737 119.070 0.164 0.000 2.527 1020 H HA 0.407 4.952 4.556 -0.018 0.000 0.321 1020 H C -1.007 174.396 175.328 0.125 0.000 1.087 1020 H CA -0.350 55.809 56.048 0.184 0.000 1.337 1020 H CB 0.663 30.624 29.762 0.331 0.000 1.440 1020 H HN 0.427 nan 8.280 nan 0.000 0.490 1021 R N 2.993 123.207 120.500 -0.477 0.000 2.673 1021 R HA 0.407 4.735 4.340 -0.019 0.000 0.281 1021 R C -1.329 174.686 176.300 -0.476 0.000 0.991 1021 R CA -0.960 54.910 56.100 -0.384 0.000 0.896 1021 R CB 2.176 32.382 30.300 -0.157 0.000 1.201 1021 R HN 0.672 nan 8.270 nan 0.000 0.457 1022 S N 0.782 116.290 115.700 -0.321 0.000 2.513 1022 S HA 0.257 4.716 4.470 -0.019 0.000 0.299 1022 S C 0.684 175.136 174.600 -0.246 0.000 1.087 1022 S CA -0.774 57.308 58.200 -0.197 0.000 1.012 1022 S CB 1.860 65.031 63.200 -0.050 0.000 1.044 1022 S HN 0.721 nan 8.310 nan 0.000 0.485 1023 R N 2.639 122.892 120.500 -0.412 0.000 2.139 1023 R HA -0.079 4.249 4.340 -0.019 0.000 0.243 1023 R C 0.633 176.428 176.300 -0.841 0.000 1.145 1023 R CA 2.280 57.925 56.100 -0.757 0.000 0.976 1023 R CB -0.836 28.779 30.300 -1.143 0.000 0.866 1023 R HN 0.812 nan 8.270 nan 0.000 0.449 1024 Y N -1.194 119.012 120.300 -0.156 0.000 2.226 1024 Y HA 0.386 4.924 4.550 -0.020 0.000 0.275 1024 Y C 1.652 177.617 175.900 0.107 0.000 1.087 1024 Y CA 0.749 58.741 58.100 -0.180 0.000 1.086 1024 Y CB -0.888 37.452 38.460 -0.199 0.000 1.026 1024 Y HN 0.294 nan 8.280 nan 0.000 0.484 1025 G N 0.178 109.128 108.800 0.251 0.000 2.796 1025 G HA2 -0.222 3.727 3.960 -0.019 0.000 0.571 1025 G HA3 -0.222 3.727 3.960 -0.019 0.000 0.571 1025 G C 0.451 175.480 174.900 0.216 0.000 1.370 1025 G CA -0.164 45.053 45.100 0.195 0.000 0.856 1025 G HN 0.222 nan 8.290 nan 0.000 0.538 1026 E N -0.118 120.163 120.200 0.135 0.000 2.240 1026 E HA -0.371 3.968 4.350 -0.019 0.000 0.236 1026 E C 2.747 179.397 176.600 0.082 0.000 1.085 1026 E CA 2.976 59.432 56.400 0.093 0.000 0.979 1026 E CB -1.457 28.279 29.700 0.060 0.000 0.845 1026 E HN 1.392 nan 8.360 nan 0.000 0.483 1027 S N -0.123 115.613 115.700 0.060 0.000 2.428 1027 S HA -0.094 4.365 4.470 -0.019 0.000 0.230 1027 S C 2.007 176.542 174.600 -0.108 0.000 1.014 1027 S CA 0.810 58.977 58.200 -0.055 0.000 0.957 1027 S CB -0.570 62.545 63.200 -0.143 0.000 0.784 1027 S HN 0.268 nan 8.310 nan 0.000 0.499 1028 Y N 1.910 122.248 120.300 0.063 0.000 2.578 1028 Y HA 0.286 4.824 4.550 -0.019 0.000 0.297 1028 Y C 1.888 177.790 175.900 0.004 0.000 1.176 1028 Y CA -0.173 57.957 58.100 0.049 0.000 1.315 1028 Y CB -0.611 37.919 38.460 0.116 0.000 1.031 1028 Y HN 0.186 nan 8.280 nan 0.000 0.524 1029 L N -0.390 120.907 121.223 0.122 0.000 1.990 1029 L HA -0.314 4.015 4.340 -0.019 0.000 0.213 1029 L C 2.007 178.896 176.870 0.031 0.000 1.072 1029 L CA 1.513 56.392 54.840 0.065 0.000 0.755 1029 L CB -0.510 41.577 42.059 0.046 0.000 0.889 1029 L HN 0.171 nan 8.230 nan 0.000 0.432 1030 D N -0.472 119.936 120.400 0.014 0.000 2.106 1030 D HA -0.271 4.358 4.640 -0.019 0.000 0.191 1030 D C 2.133 178.434 176.300 0.002 0.000 0.997 1030 D CA 1.503 55.503 54.000 -0.000 0.000 0.834 1030 D CB -0.220 40.572 40.800 -0.014 0.000 0.956 1030 D HN 0.376 nan 8.370 nan 0.000 0.448 1031 Q N 0.081 119.889 119.800 0.014 0.000 2.061 1031 Q HA -0.130 4.199 4.340 -0.019 0.000 0.204 1031 Q C 2.371 178.366 176.000 -0.009 0.000 0.984 1031 Q CA 1.093 56.907 55.803 0.018 0.000 0.846 1031 Q CB -0.214 28.569 28.738 0.074 0.000 0.902 1031 Q HN 0.298 nan 8.270 nan 0.000 0.421 1032 I N 0.495 121.060 120.570 -0.009 0.000 2.264 1032 I HA -0.308 3.850 4.170 -0.019 0.000 0.248 1032 I C 1.985 178.078 176.117 -0.040 0.000 1.111 1032 I CA 1.002 62.272 61.300 -0.050 0.000 1.382 1032 I CB -0.153 37.830 38.000 -0.028 0.000 1.060 1032 I HN 0.338 nan 8.210 nan 0.000 0.418 1033 L N 0.175 121.386 121.223 -0.021 0.000 2.456 1033 L HA -0.145 4.183 4.340 -0.019 0.000 0.224 1033 L C 0.783 177.641 176.870 -0.021 0.000 1.148 1033 L CA 0.381 55.209 54.840 -0.020 0.000 0.825 1033 L CB -0.736 41.317 42.059 -0.011 0.000 0.937 1033 L HN 0.411 nan 8.230 nan 0.000 0.450 1034 N N 0.638 119.325 118.700 -0.021 0.000 2.716 1034 N HA -0.238 4.491 4.740 -0.019 0.000 0.250 1034 N C 0.938 176.441 175.510 -0.012 0.000 1.033 1034 N CA 0.982 54.022 53.050 -0.017 0.000 0.727 1034 N CB -1.000 37.475 38.487 -0.020 0.000 0.950 1034 N HN 0.582 nan 8.380 nan 0.000 0.541 1035 G N -1.160 107.634 108.800 -0.010 0.000 2.234 1035 G HA2 -0.391 3.557 3.960 -0.019 0.000 0.260 1035 G HA3 -0.391 3.557 3.960 -0.019 0.000 0.260 1035 G C 0.405 175.300 174.900 -0.007 0.000 0.987 1035 G CA 0.584 45.679 45.100 -0.008 0.000 0.625 1035 G HN 0.742 nan 8.290 nan 0.000 0.532 1036 M N 2.017 121.612 119.600 -0.009 0.000 2.246 1036 M HA 0.348 4.816 4.480 -0.019 0.000 0.327 1036 M C -0.170 176.125 176.300 -0.009 0.000 1.090 1036 M CA 0.978 56.272 55.300 -0.009 0.000 1.087 1036 M CB 0.277 32.869 32.600 -0.012 0.000 1.587 1036 M HN 0.319 nan 8.290 nan 0.000 0.444 1037 D N 4.042 124.437 120.400 -0.008 0.000 2.454 1037 D HA 0.377 5.006 4.640 -0.019 0.000 0.225 1037 D C -1.099 175.196 176.300 -0.009 0.000 1.081 1037 D CA -0.348 53.648 54.000 -0.008 0.000 0.864 1037 D CB 0.768 41.564 40.800 -0.006 0.000 1.040 1037 D HN 0.431 nan 8.370 nan 0.000 0.517 1038 E N 1.403 121.598 120.200 -0.008 0.000 2.256 1038 E HA 0.258 4.596 4.350 -0.019 0.000 0.267 1038 E C -0.343 176.254 176.600 -0.005 0.000 0.892 1038 E CA -0.739 55.656 56.400 -0.008 0.000 0.775 1038 E CB 1.951 31.645 29.700 -0.010 0.000 1.207 1038 E HN 0.407 nan 8.360 nan 0.000 0.420 1039 E N 2.511 122.709 120.200 -0.005 0.000 2.089 1039 E HA 0.282 4.621 4.350 -0.019 0.000 0.284 1039 E C -0.109 176.490 176.600 -0.001 0.000 1.023 1039 E CA -0.304 56.095 56.400 -0.003 0.000 0.819 1039 E CB 0.764 30.462 29.700 -0.003 0.000 1.076 1039 E HN 0.282 nan 8.360 nan 0.000 0.396 1040 L N 1.543 122.767 121.223 0.001 0.000 2.334 1040 L HA 0.407 4.736 4.340 -0.019 0.000 0.277 1040 L C 1.127 178.000 176.870 0.005 0.000 1.075 1040 L CA -0.839 54.004 54.840 0.005 0.000 0.804 1040 L CB 1.076 43.140 42.059 0.009 0.000 1.174 1040 L HN 0.481 nan 8.230 nan 0.000 0.438 1041 G N 1.148 109.951 108.800 0.006 0.000 2.569 1041 G HA2 0.177 4.125 3.960 -0.019 0.000 0.249 1041 G HA3 0.177 4.125 3.960 -0.019 0.000 0.249 1041 G C -0.009 174.896 174.900 0.009 0.000 1.216 1041 G CA -0.423 44.681 45.100 0.006 0.000 0.845 1041 G HN 0.577 nan 8.290 nan 0.000 0.568 1042 S N -0.261 115.444 115.700 0.008 0.000 2.599 1042 S HA -0.098 4.360 4.470 -0.019 0.000 0.303 1042 S C 1.619 176.228 174.600 0.015 0.000 1.267 1042 S CA -0.605 57.601 58.200 0.010 0.000 1.055 1042 S CB 0.563 63.768 63.200 0.008 0.000 0.790 1042 S HN 0.494 nan 8.310 nan 0.000 0.500 1043 L N 3.617 124.850 121.223 0.018 0.000 2.127 1043 L HA -0.138 4.190 4.340 -0.019 0.000 0.211 1043 L C 2.552 179.437 176.870 0.025 0.000 1.089 1043 L CA 1.844 56.698 54.840 0.024 0.000 0.757 1043 L CB -0.809 41.265 42.059 0.025 0.000 0.899 1043 L HN 0.857 nan 8.230 nan 0.000 0.434 1044 E N -1.116 119.096 120.200 0.020 0.000 2.208 1044 E HA -0.230 4.109 4.350 -0.019 0.000 0.193 1044 E C 1.778 178.388 176.600 0.017 0.000 0.988 1044 E CA 1.014 57.426 56.400 0.019 0.000 0.828 1044 E CB -0.436 29.273 29.700 0.015 0.000 0.763 1044 E HN 0.636 nan 8.360 nan 0.000 0.478 1045 E N 0.213 120.420 120.200 0.013 0.000 2.072 1045 E HA -0.078 4.261 4.350 -0.019 0.000 0.190 1045 E C 2.061 178.665 176.600 0.008 0.000 0.982 1045 E CA 0.353 56.758 56.400 0.008 0.000 0.803 1045 E CB 0.102 29.805 29.700 0.005 0.000 0.755 1045 E HN 0.137 nan 8.360 nan 0.000 0.453 1046 L N 1.419 122.650 121.223 0.013 0.000 2.079 1046 L HA -0.198 4.131 4.340 -0.019 0.000 0.210 1046 L C 2.307 179.193 176.870 0.027 0.000 1.081 1046 L CA 1.670 56.519 54.840 0.016 0.000 0.752 1046 L CB -0.526 41.550 42.059 0.028 0.000 0.896 1046 L HN 0.168 nan 8.230 nan 0.000 0.433 1047 E N -0.470 119.755 120.200 0.041 0.000 2.110 1047 E HA -0.280 4.059 4.350 -0.019 0.000 0.193 1047 E C 2.229 178.853 176.600 0.039 0.000 0.988 1047 E CA 1.183 57.619 56.400 0.060 0.000 0.804 1047 E CB 0.069 29.800 29.700 0.051 0.000 0.745 1047 E HN 0.398 nan 8.360 nan 0.000 0.458 1048 K N 0.537 120.948 120.400 0.019 0.000 2.062 1048 K HA -0.095 4.214 4.320 -0.019 0.000 0.205 1048 K C 1.989 178.583 176.600 -0.010 0.000 1.051 1048 K CA 1.066 57.358 56.287 0.008 0.000 0.941 1048 K CB 0.156 32.660 32.500 0.006 0.000 0.719 1048 K HN -0.063 nan 8.250 nan 0.000 0.440 1049 K N 0.396 120.782 120.400 -0.023 0.000 2.288 1049 K HA -0.002 4.307 4.320 -0.019 0.000 0.201 1049 K C -0.330 176.203 176.600 -0.113 0.000 1.048 1049 K CA 0.562 56.819 56.287 -0.050 0.000 0.956 1049 K CB 0.094 32.568 32.500 -0.043 0.000 0.746 1049 K HN 0.166 nan 8.250 nan 0.000 0.461 1050 R N -0.072 120.341 120.500 -0.145 0.000 3.125 1050 R HA -0.113 4.216 4.340 -0.019 0.000 0.258 1050 R C -1.424 174.444 176.300 -0.721 0.000 0.968 1050 R CA -0.020 55.823 56.100 -0.429 0.000 0.656 1050 R CB -2.316 27.763 30.300 -0.368 0.000 1.251 1050 R HN -0.057 nan 8.270 nan 0.000 0.428 1051 V N 0.932 120.666 119.914 -0.301 0.000 2.709 1051 V HA 0.397 4.506 4.120 -0.019 0.000 0.308 1051 V C 0.331 176.486 176.094 0.100 0.000 1.062 1051 V CA -0.740 61.494 62.300 -0.110 0.000 0.901 1051 V CB 2.462 34.247 31.823 -0.062 0.000 1.003 1051 V HN 0.493 nan 8.190 nan 0.000 0.425 1052 C N 4.058 123.449 119.300 0.151 0.000 2.366 1052 C HA 0.653 5.101 4.460 -0.019 0.000 0.345 1052 C C 0.319 175.326 174.990 0.030 0.000 1.209 1052 C CA -0.580 58.501 59.018 0.104 0.000 2.050 1052 C CB 1.280 29.066 27.740 0.076 0.000 2.359 1052 C HN 0.922 nan 8.230 nan 0.000 0.527 1053 R N 2.737 123.250 120.500 0.022 0.000 2.387 1053 R HA 0.727 5.055 4.340 -0.019 0.000 0.314 1053 R C -1.443 174.855 176.300 -0.003 0.000 0.958 1053 R CA -0.345 55.759 56.100 0.007 0.000 0.846 1053 R CB 0.629 30.944 30.300 0.025 0.000 1.147 1053 R HN 0.735 nan 8.270 nan 0.000 0.447 1054 I N 5.904 126.446 120.570 -0.048 0.000 2.406 1054 I HA 0.341 4.500 4.170 -0.019 0.000 0.290 1054 I C -0.522 175.604 176.117 0.015 0.000 0.999 1054 I CA -0.750 60.502 61.300 -0.079 0.000 1.124 1054 I CB 2.005 39.763 38.000 -0.402 0.000 1.289 1054 I HN 0.521 nan 8.210 nan 0.000 0.441 1055 I N 5.453 126.113 120.570 0.151 0.000 2.382 1055 I HA 0.393 4.552 4.170 -0.019 0.000 0.286 1055 I C -0.068 176.240 176.117 0.318 0.000 1.002 1055 I CA -0.025 61.381 61.300 0.177 0.000 1.135 1055 I CB 1.873 39.969 38.000 0.160 0.000 1.288 1055 I HN 0.470 nan 8.210 nan 0.000 0.448 1056 T N 2.213 116.928 114.554 0.268 0.000 2.916 1056 T HA 0.367 4.705 4.350 -0.019 0.000 0.305 1056 T C 0.413 175.258 174.700 0.242 0.000 1.119 1056 T CA -0.294 62.028 62.100 0.370 0.000 1.008 1056 T CB 1.531 70.669 68.868 0.450 0.000 1.129 1056 T HN 0.662 nan 8.240 nan 0.000 0.480 1057 T N 0.218 114.922 114.554 0.250 0.000 3.085 1057 T HA 0.367 4.706 4.350 -0.019 0.000 0.264 1057 T C -0.193 174.656 174.700 0.249 0.000 1.019 1057 T CA -0.004 62.226 62.100 0.216 0.000 0.910 1057 T CB -0.184 68.788 68.868 0.174 0.000 1.059 1057 T HN 0.738 nan 8.240 nan 0.000 0.542 1058 D N 0.102 120.631 120.400 0.215 0.000 2.596 1058 D HA 0.359 4.987 4.640 -0.019 0.000 0.262 1058 D C -1.494 174.919 176.300 0.188 0.000 1.210 1058 D CA -1.066 52.985 54.000 0.086 0.000 0.873 1058 D CB 0.317 41.132 40.800 0.025 0.000 1.408 1058 D HN -0.045 nan 8.370 nan 0.000 0.441 1059 F N 1.032 121.054 119.950 0.119 0.000 2.391 1059 F HA 0.421 4.938 4.527 -0.016 0.000 0.359 1059 F C -1.847 173.877 175.800 -0.127 0.000 1.122 1059 F CA -2.397 55.628 58.000 0.042 0.000 1.120 1059 F CB 1.113 40.148 39.000 0.059 0.000 1.142 1059 F HN 0.001 nan 8.300 nan 0.000 0.483 1060 P HA 0.058 nan 4.420 nan 0.000 0.276 1060 P C 1.003 178.124 177.300 -0.298 0.000 1.261 1060 P CA -0.423 62.512 63.100 -0.275 0.000 0.800 1060 P CB 1.451 32.832 31.700 -0.531 0.000 1.066 1061 L N 0.848 121.845 121.223 -0.378 0.000 1.989 1061 L HA -0.061 4.267 4.340 -0.019 0.000 0.211 1061 L C 0.274 176.798 176.870 -0.576 0.000 1.071 1061 L CA 2.035 56.557 54.840 -0.530 0.000 0.749 1061 L CB -1.044 40.574 42.059 -0.736 0.000 0.890 1061 L HN 0.301 nan 8.230 nan 0.000 0.431 1062 Y N -2.576 117.561 120.300 -0.271 0.000 2.545 1062 Y HA 0.571 5.112 4.550 -0.015 0.000 0.348 1062 Y C -0.576 175.228 175.900 -0.160 0.000 1.002 1062 Y CA -1.518 56.498 58.100 -0.140 0.000 1.039 1062 Y CB 1.298 39.743 38.460 -0.025 0.000 1.271 1062 Y HN -0.225 nan 8.280 nan 0.000 0.467 1063 F N 0.557 120.677 119.950 0.284 0.000 2.593 1063 F HA 0.807 5.321 4.527 -0.021 0.000 0.320 1063 F C -0.723 175.235 175.800 0.263 0.000 1.060 1063 F CA -1.208 56.925 58.000 0.222 0.000 0.940 1063 F CB 2.172 41.218 39.000 0.078 0.000 1.268 1063 F HN 0.272 nan 8.300 nan 0.000 0.475 1064 V N 3.698 123.891 119.914 0.464 0.000 3.147 1064 V HA 0.539 4.647 4.120 -0.019 0.000 0.299 1064 V C -1.828 174.320 176.094 0.089 0.000 1.302 1064 V CA -0.737 61.682 62.300 0.197 0.000 1.015 1064 V CB 2.299 34.170 31.823 0.079 0.000 1.086 1064 V HN 0.451 nan 8.190 nan 0.000 0.437 1065 I N 6.091 126.648 120.570 -0.022 0.000 2.336 1065 I HA 0.546 4.704 4.170 -0.019 0.000 0.292 1065 I C 0.172 176.226 176.117 -0.105 0.000 0.991 1065 I CA -0.137 61.120 61.300 -0.072 0.000 1.227 1065 I CB 1.032 38.957 38.000 -0.125 0.000 1.366 1065 I HN 0.860 nan 8.210 nan 0.000 0.466 1066 M N 3.691 123.239 119.600 -0.086 0.000 2.690 1066 M HA 0.729 5.197 4.480 -0.019 0.000 0.302 1066 M C -0.685 175.569 176.300 -0.078 0.000 1.234 1066 M CA -0.465 54.785 55.300 -0.084 0.000 0.853 1066 M CB 2.282 34.833 32.600 -0.082 0.000 1.748 1066 M HN 0.225 nan 8.290 nan 0.000 0.469 1067 S N 0.966 116.633 115.700 -0.056 0.000 2.596 1067 S HA 0.631 5.089 4.470 -0.019 0.000 0.318 1067 S C -0.771 173.812 174.600 -0.029 0.000 1.097 1067 S CA -1.041 57.132 58.200 -0.044 0.000 1.080 1067 S CB 0.861 64.046 63.200 -0.025 0.000 0.991 1067 S HN 0.787 nan 8.310 nan 0.000 0.471 1068 R N 0.000 120.485 120.500 -0.025 0.000 2.786 1068 R HA 0.000 4.329 4.340 -0.019 0.000 0.208 1068 R CA 0.000 56.090 56.100 -0.016 0.000 0.921 1068 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 1068 R HN 0.000 nan 8.270 nan 0.000 0.535