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 3kbt_1_D DATA FIRST_RESID 910 DATA SEQUENCE ATGFLVSFMV DARGGSMRGS RHNGLRVVIP PRTCAAPTRI TCRLVKPQKL DATA SEQUENCE STPPPLAEEE GLASRIIALG PTGAQFLSPV IVEIPHFAXX XXXDRELVVL DATA SEQUENCE RSENGSVWKE HRXXXGESYL 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 0.000 177.580 177.584 -0.007 0.000 1.274 910 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 910 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 911 T N 0.428 114.983 114.554 0.001 0.000 3.121 911 T HA 0.491 4.819 4.350 -0.036 0.000 0.256 911 T C 0.556 175.264 174.700 0.014 0.000 0.942 911 T CA 0.570 62.678 62.100 0.014 0.000 1.158 911 T CB 0.010 68.890 68.868 0.020 0.000 0.963 911 T HN 1.092 nan 8.240 nan 0.000 0.660 912 G N 2.422 111.229 108.800 0.011 0.000 2.509 912 G HA2 0.702 4.640 3.960 -0.036 0.000 0.328 912 G HA3 0.702 4.640 3.960 -0.036 0.000 0.328 912 G C -0.826 174.125 174.900 0.085 0.000 1.194 912 G CA -1.431 43.671 45.100 0.003 0.000 0.967 912 G HN 0.749 nan 8.290 nan 0.000 0.488 913 F N -0.707 119.221 119.950 -0.036 0.000 2.522 913 F HA 0.646 5.152 4.527 -0.034 0.000 0.324 913 F C 0.563 176.392 175.800 0.049 0.000 1.077 913 F CA -1.414 56.609 58.000 0.038 0.000 0.944 913 F CB 1.278 40.349 39.000 0.119 0.000 1.175 913 F HN 0.270 nan 8.300 nan 0.000 0.468 914 L N 1.893 123.218 121.223 0.170 0.000 2.022 914 L HA -0.009 4.309 4.340 -0.036 0.000 0.204 914 L C 1.694 178.728 176.870 0.273 0.000 1.076 914 L CA 1.389 56.287 54.840 0.097 0.000 0.749 914 L CB -0.459 41.655 42.059 0.092 0.000 0.903 914 L HN 0.778 nan 8.230 nan 0.000 0.439 915 V N -6.034 114.124 119.914 0.407 0.000 3.380 915 V HA 0.361 4.460 4.120 -0.036 0.000 0.277 915 V C 0.236 176.542 176.094 0.354 0.000 1.590 915 V CA 0.166 62.709 62.300 0.405 0.000 1.019 915 V CB 0.180 32.131 31.823 0.213 0.000 0.828 915 V HN 0.394 nan 8.190 nan 0.000 0.427 916 S N 0.754 116.659 115.700 0.343 0.000 2.611 916 S HA 0.897 5.345 4.470 -0.036 0.000 0.268 916 S C -1.161 173.586 174.600 0.246 0.000 1.156 916 S CA -0.312 57.962 58.200 0.123 0.000 0.817 916 S CB 2.294 65.504 63.200 0.017 0.000 1.122 916 S HN 1.499 nan 8.310 nan 0.000 0.466 917 F N -1.665 118.247 119.950 -0.063 0.000 2.744 917 F HA 0.725 5.230 4.527 -0.037 0.000 0.311 917 F C -1.309 174.480 175.800 -0.019 0.000 1.144 917 F CA -1.346 56.637 58.000 -0.029 0.000 0.938 917 F CB 1.029 39.992 39.000 -0.062 0.000 1.292 917 F HN 0.554 nan 8.300 nan 0.000 0.444 918 M N 2.921 122.579 119.600 0.097 0.000 2.314 918 M HA 0.702 5.160 4.480 -0.036 0.000 0.342 918 M C -0.941 175.432 176.300 0.121 0.000 1.171 918 M CA -0.910 54.402 55.300 0.020 0.000 1.098 918 M CB 1.641 34.265 32.600 0.040 0.000 1.559 918 M HN 0.701 nan 8.290 nan 0.000 0.459 919 V N 3.117 123.064 119.914 0.055 0.000 2.969 919 V HA 0.505 4.603 4.120 -0.036 0.000 0.304 919 V C -1.629 174.505 176.094 0.066 0.000 1.192 919 V CA -0.542 61.828 62.300 0.116 0.000 0.962 919 V CB 2.611 34.551 31.823 0.196 0.000 1.045 919 V HN 1.035 nan 8.190 nan 0.000 0.428 920 D N 4.429 124.871 120.400 0.069 0.000 2.712 920 D HA 0.656 5.275 4.640 -0.036 0.000 0.252 920 D C 0.982 177.316 176.300 0.057 0.000 1.123 920 D CA 0.080 54.108 54.000 0.047 0.000 1.109 920 D CB 1.500 42.319 40.800 0.032 0.000 1.313 920 D HN 0.655 nan 8.370 nan 0.000 0.629 921 A N -0.813 122.031 122.820 0.040 0.000 2.131 921 A HA -0.149 4.149 4.320 -0.036 0.000 0.220 921 A C 1.836 179.444 177.584 0.040 0.000 1.158 921 A CA 0.932 52.994 52.037 0.040 0.000 0.665 921 A CB -0.821 18.195 19.000 0.026 0.000 0.795 921 A HN 0.464 nan 8.150 nan 0.000 0.460 922 R N -0.524 120.000 120.500 0.040 0.000 2.357 922 R HA 0.150 4.469 4.340 -0.036 0.000 0.202 922 R C 1.200 177.527 176.300 0.046 0.000 1.047 922 R CA 0.312 56.435 56.100 0.038 0.000 1.034 922 R CB -0.652 29.669 30.300 0.036 0.000 0.875 922 R HN 0.657 nan 8.270 nan 0.000 0.473 923 G N -0.209 108.626 108.800 0.058 0.000 2.915 923 G HA2 -0.073 3.865 3.960 -0.036 0.000 0.337 923 G HA3 -0.073 3.865 3.960 -0.036 0.000 0.337 923 G C -0.143 174.802 174.900 0.076 0.000 1.477 923 G CA -0.539 44.601 45.100 0.067 0.000 0.916 923 G HN 0.566 nan 8.290 nan 0.000 0.550 924 G N -1.852 106.997 108.800 0.081 0.000 2.429 924 G HA2 0.694 4.633 3.960 -0.036 0.000 0.300 924 G HA3 0.694 4.633 3.960 -0.036 0.000 0.300 924 G C -0.798 174.137 174.900 0.057 0.000 1.598 924 G CA 0.792 45.939 45.100 0.080 0.000 0.863 924 G HN 2.084 nan 8.290 nan 0.000 0.614 925 S N 0.581 116.281 115.700 -0.000 0.000 2.532 925 S HA 0.847 5.295 4.470 -0.036 0.000 0.299 925 S C -0.492 174.034 174.600 -0.123 0.000 1.105 925 S CA -0.514 57.662 58.200 -0.040 0.000 1.018 925 S CB 1.384 64.576 63.200 -0.012 0.000 1.021 925 S HN 0.877 nan 8.310 nan 0.000 0.483 926 M N 3.825 123.299 119.600 -0.209 0.000 2.484 926 M HA 0.561 5.019 4.480 -0.036 0.000 0.289 926 M C -1.234 175.096 176.300 0.050 0.000 1.206 926 M CA -0.418 54.749 55.300 -0.222 0.000 0.892 926 M CB 2.097 34.259 32.600 -0.729 0.000 1.712 926 M HN 0.702 nan 8.290 nan 0.000 0.462 927 R N 0.897 121.459 120.500 0.103 0.000 2.664 927 R HA 0.623 4.942 4.340 -0.036 0.000 0.286 927 R C -0.146 175.983 176.300 -0.285 0.000 0.967 927 R CA -0.880 55.246 56.100 0.043 0.000 0.933 927 R CB 1.866 32.147 30.300 -0.032 0.000 1.146 927 R HN 0.928 nan 8.270 nan 0.000 0.468 928 G N 0.391 108.836 108.800 -0.591 0.000 2.299 928 G HA2 -0.023 3.915 3.960 -0.036 0.000 0.256 928 G HA3 -0.023 3.915 3.960 -0.036 0.000 0.256 928 G C 0.976 175.576 174.900 -0.499 0.000 1.259 928 G CA -0.324 44.165 45.100 -1.019 0.000 0.943 928 G HN 0.714 nan 8.290 nan 0.000 0.479 929 S N 2.774 118.209 115.700 -0.441 0.000 2.423 929 S HA -0.112 4.336 4.470 -0.036 0.000 0.231 929 S C 2.047 176.485 174.600 -0.270 0.000 1.014 929 S CA 0.496 58.546 58.200 -0.249 0.000 0.965 929 S CB -0.041 63.066 63.200 -0.156 0.000 0.785 929 S HN 0.618 nan 8.310 nan 0.000 0.495 930 R N 0.504 120.784 120.500 -0.367 0.000 2.115 930 R HA 0.100 4.418 4.340 -0.036 0.000 0.226 930 R C 0.063 175.851 176.300 -0.853 0.000 1.100 930 R CA 0.944 56.698 56.100 -0.577 0.000 0.980 930 R CB 0.005 29.915 30.300 -0.649 0.000 0.875 930 R HN 0.529 nan 8.270 nan 0.000 0.445 931 H N -0.137 118.840 119.070 -0.155 0.000 2.761 931 H HA 0.175 4.708 4.556 -0.038 0.000 0.263 931 H C -0.110 175.140 175.328 -0.129 0.000 1.292 931 H CA -0.698 55.280 56.048 -0.117 0.000 1.540 931 H CB 0.877 30.585 29.762 -0.090 0.000 1.569 931 H HN 0.021 nan 8.280 nan 0.000 0.510 932 N N 1.909 120.594 118.700 -0.025 0.000 2.060 932 N HA -0.155 4.563 4.740 -0.036 0.000 0.195 932 N C 2.220 177.722 175.510 -0.013 0.000 1.028 932 N CA 1.667 54.693 53.050 -0.040 0.000 0.861 932 N CB -0.328 38.139 38.487 -0.034 0.000 1.029 932 N HN 0.740 nan 8.380 nan 0.000 0.428 933 G N 0.344 109.150 108.800 0.010 0.000 2.499 933 G HA2 -0.154 3.784 3.960 -0.036 0.000 0.221 933 G HA3 -0.154 3.784 3.960 -0.036 0.000 0.221 933 G C 0.540 175.451 174.900 0.020 0.000 1.109 933 G CA 0.115 45.220 45.100 0.009 0.000 0.749 933 G HN 0.314 nan 8.290 nan 0.000 0.568 934 L N 0.653 121.893 121.223 0.029 0.000 2.283 934 L HA 0.557 4.876 4.340 -0.036 0.000 0.287 934 L C 0.136 177.066 176.870 0.100 0.000 1.073 934 L CA -0.577 54.298 54.840 0.058 0.000 0.822 934 L CB 0.683 42.778 42.059 0.061 0.000 1.186 934 L HN 0.006 nan 8.230 nan 0.000 0.436 935 R N 3.965 124.537 120.500 0.120 0.000 2.621 935 R HA 0.757 5.075 4.340 -0.036 0.000 0.292 935 R C -1.899 174.484 176.300 0.137 0.000 0.969 935 R CA -0.727 55.451 56.100 0.130 0.000 0.887 935 R CB 2.084 32.421 30.300 0.062 0.000 1.180 935 R HN 0.497 nan 8.270 nan 0.000 0.450 936 V N 4.446 124.436 119.914 0.127 0.000 2.531 936 V HA 0.413 4.511 4.120 -0.036 0.000 0.301 936 V C -0.701 175.425 176.094 0.053 0.000 1.034 936 V CA -0.753 61.606 62.300 0.099 0.000 0.865 936 V CB 1.994 33.907 31.823 0.151 0.000 0.995 936 V HN 0.480 nan 8.190 nan 0.000 0.424 937 V N 5.985 125.933 119.914 0.057 0.000 2.407 937 V HA 0.507 4.605 4.120 -0.036 0.000 0.291 937 V C -0.466 175.641 176.094 0.021 0.000 1.018 937 V CA -0.460 61.860 62.300 0.033 0.000 0.842 937 V CB 1.803 33.636 31.823 0.017 0.000 0.996 937 V HN 0.617 nan 8.190 nan 0.000 0.426 938 I N 7.022 127.620 120.570 0.046 0.000 2.388 938 I HA 0.408 4.556 4.170 -0.036 0.000 0.281 938 I C -2.517 173.613 176.117 0.021 0.000 1.046 938 I CA -2.572 58.735 61.300 0.011 0.000 1.187 938 I CB 1.383 39.452 38.000 0.116 0.000 1.351 938 I HN 0.373 nan 8.210 nan 0.000 0.472 939 P HA 0.293 nan 4.420 nan 0.000 0.274 939 P C -2.548 174.765 177.300 0.021 0.000 1.231 939 P CA -1.675 61.429 63.100 0.007 0.000 0.790 939 P CB -0.173 31.523 31.700 -0.006 0.000 0.951 940 P HA -0.052 nan 4.420 nan 0.000 0.263 940 P C 0.176 177.494 177.300 0.030 0.000 1.168 940 P CA 0.790 63.908 63.100 0.030 0.000 0.759 940 P CB -0.078 31.635 31.700 0.023 0.000 0.782 941 R N -0.474 120.049 120.500 0.037 0.000 3.892 941 R HA -0.162 4.156 4.340 -0.036 0.000 0.441 941 R C 1.111 177.442 176.300 0.052 0.000 1.052 941 R CA 1.477 57.598 56.100 0.035 0.000 1.190 941 R CB -2.882 27.430 30.300 0.021 0.000 1.808 941 R HN 0.649 nan 8.270 nan 0.000 0.538 942 T N -3.007 111.594 114.554 0.079 0.000 3.054 942 T HA 0.128 4.457 4.350 -0.036 0.000 0.259 942 T C 1.181 176.046 174.700 0.276 0.000 1.092 942 T CA 0.662 62.844 62.100 0.137 0.000 1.121 942 T CB -0.098 68.809 68.868 0.064 0.000 0.912 942 T HN 0.456 nan 8.240 nan 0.000 0.489 943 C N 0.310 119.731 119.300 0.202 0.000 2.634 943 C HA 0.971 5.409 4.460 -0.036 0.000 0.313 943 C C 1.788 176.781 174.990 0.006 0.000 1.198 943 C CA -0.898 58.162 59.018 0.070 0.000 1.605 943 C CB 0.995 28.735 27.740 0.000 0.000 2.196 943 C HN 0.310 nan 8.230 nan 0.000 0.486 944 A N 1.285 124.077 122.820 -0.046 0.000 2.014 944 A HA 0.529 4.827 4.320 -0.036 0.000 0.218 944 A C 1.075 178.641 177.584 -0.030 0.000 1.163 944 A CA 1.531 53.547 52.037 -0.036 0.000 0.652 944 A CB -0.360 18.609 19.000 -0.053 0.000 0.808 944 A HN 1.832 nan 8.150 nan 0.000 0.449 945 A N -1.546 121.250 122.820 -0.040 0.000 2.564 945 A HA 0.677 4.975 4.320 -0.036 0.000 0.288 945 A C -3.085 174.483 177.584 -0.027 0.000 1.164 945 A CA -1.721 50.296 52.037 -0.032 0.000 0.712 945 A CB 0.129 19.102 19.000 -0.045 0.000 1.303 945 A HN -0.025 nan 8.150 nan 0.000 0.418 946 P HA 0.263 nan 4.420 nan 0.000 0.264 946 P C -0.597 176.678 177.300 -0.041 0.000 1.193 946 P CA 0.881 63.971 63.100 -0.017 0.000 0.763 946 P CB 0.549 32.243 31.700 -0.011 0.000 0.810 947 T N 3.526 118.052 114.554 -0.046 0.000 2.876 947 T HA 0.409 4.738 4.350 -0.036 0.000 0.289 947 T C -0.411 174.228 174.700 -0.101 0.000 1.014 947 T CA -0.806 61.246 62.100 -0.080 0.000 0.986 947 T CB 1.605 70.416 68.868 -0.095 0.000 1.021 947 T HN 0.232 nan 8.240 nan 0.000 0.458 948 R N 3.315 123.748 120.500 -0.113 0.000 2.215 948 R HA 0.364 4.682 4.340 -0.036 0.000 0.336 948 R C -0.870 175.311 176.300 -0.199 0.000 0.996 948 R CA -0.557 55.452 56.100 -0.152 0.000 0.847 948 R CB 0.186 30.428 30.300 -0.096 0.000 1.127 948 R HN 0.498 nan 8.270 nan 0.000 0.465 949 I N 4.646 124.966 120.570 -0.417 0.000 2.365 949 I HA 0.176 4.325 4.170 -0.036 0.000 0.291 949 I C 0.676 176.535 176.117 -0.431 0.000 1.004 949 I CA -0.219 60.820 61.300 -0.435 0.000 1.311 949 I CB 1.455 38.937 38.000 -0.864 0.000 1.401 949 I HN 0.607 nan 8.210 nan 0.000 0.491 950 T N 2.325 116.769 114.554 -0.183 0.000 2.885 950 T HA 0.545 4.873 4.350 -0.036 0.000 0.285 950 T C -0.589 174.075 174.700 -0.060 0.000 1.019 950 T CA -0.756 61.290 62.100 -0.091 0.000 1.010 950 T CB 1.903 70.757 68.868 -0.023 0.000 1.022 950 T HN 0.717 nan 8.240 nan 0.000 0.466 951 C N 3.974 123.305 119.300 0.052 0.000 2.571 951 C HA 0.674 5.112 4.460 -0.036 0.000 0.343 951 C C -0.688 174.424 174.990 0.204 0.000 1.082 951 C CA -0.524 58.559 59.018 0.108 0.000 1.339 951 C CB -0.444 27.409 27.740 0.188 0.000 1.893 951 C HN 1.050 nan 8.230 nan 0.000 0.445 952 R N 4.688 125.276 120.500 0.146 0.000 2.670 952 R HA 0.715 5.033 4.340 -0.036 0.000 0.289 952 R C -1.402 174.984 176.300 0.143 0.000 0.965 952 R CA -0.737 55.456 56.100 0.154 0.000 0.899 952 R CB 1.802 32.179 30.300 0.129 0.000 1.173 952 R HN 0.604 nan 8.270 nan 0.000 0.456 953 L N 2.761 124.062 121.223 0.129 0.000 2.265 953 L HA 0.438 4.757 4.340 -0.036 0.000 0.289 953 L C -0.601 176.321 176.870 0.087 0.000 1.033 953 L CA -0.806 54.095 54.840 0.102 0.000 0.814 953 L CB 1.662 43.767 42.059 0.076 0.000 1.203 953 L HN 0.271 nan 8.230 nan 0.000 0.423 954 V N 3.019 122.980 119.914 0.077 0.000 2.513 954 V HA 0.341 4.439 4.120 -0.036 0.000 0.299 954 V C 0.192 176.299 176.094 0.022 0.000 1.035 954 V CA -1.117 61.215 62.300 0.054 0.000 0.889 954 V CB 1.798 33.655 31.823 0.056 0.000 0.988 954 V HN 0.599 nan 8.190 nan 0.000 0.440 955 K N 5.710 126.122 120.400 0.020 0.000 2.382 955 K HA 0.178 4.476 4.320 -0.036 0.000 0.275 955 K C -1.340 175.249 176.600 -0.018 0.000 1.009 955 K CA -1.176 55.116 56.287 0.008 0.000 0.970 955 K CB 0.899 33.406 32.500 0.013 0.000 0.934 955 K HN 0.425 nan 8.250 nan 0.000 0.479 956 P HA -0.232 nan 4.420 nan 0.000 0.216 956 P C 0.472 177.749 177.300 -0.038 0.000 1.157 956 P CA 1.537 64.604 63.100 -0.054 0.000 0.880 956 P CB 0.222 31.892 31.700 -0.050 0.000 0.791 957 Q N -0.440 119.349 119.800 -0.018 0.000 2.458 957 Q HA -0.141 4.177 4.340 -0.036 0.000 0.215 957 Q C 1.967 177.967 176.000 0.001 0.000 0.989 957 Q CA 1.246 57.045 55.803 -0.007 0.000 0.895 957 Q CB -0.631 28.106 28.738 -0.001 0.000 0.934 957 Q HN 0.324 nan 8.270 nan 0.000 0.475 958 K N -0.694 119.705 120.400 -0.002 0.000 2.314 958 K HA 0.072 4.371 4.320 -0.036 0.000 0.198 958 K C 0.117 176.731 176.600 0.024 0.000 1.045 958 K CA 0.087 56.383 56.287 0.014 0.000 0.988 958 K CB 0.239 32.751 32.500 0.020 0.000 0.783 958 K HN 0.165 nan 8.250 nan 0.000 0.484 959 L N 0.730 121.954 121.223 0.002 0.000 2.436 959 L HA 0.044 4.362 4.340 -0.036 0.000 0.265 959 L C 1.500 178.410 176.870 0.066 0.000 1.168 959 L CA 0.601 55.465 54.840 0.039 0.000 0.815 959 L CB 1.077 43.142 42.059 0.011 0.000 1.109 959 L HN -0.065 nan 8.230 nan 0.000 0.462 960 S N -0.744 115.014 115.700 0.096 0.000 2.446 960 S HA 0.002 4.450 4.470 -0.036 0.000 0.225 960 S C 0.526 175.185 174.600 0.098 0.000 1.016 960 S CA 0.811 59.060 58.200 0.083 0.000 0.943 960 S CB -0.076 63.171 63.200 0.078 0.000 0.786 960 S HN 0.805 nan 8.310 nan 0.000 0.508 961 T N 1.807 116.452 114.554 0.153 0.000 3.327 961 T HA 0.355 4.683 4.350 -0.036 0.000 0.373 961 T C -3.049 171.828 174.700 0.295 0.000 1.589 961 T CA -1.884 60.339 62.100 0.204 0.000 1.497 961 T CB 1.113 70.120 68.868 0.230 0.000 1.032 961 T HN -0.003 nan 8.240 nan 0.000 0.640 962 P HA 0.231 nan 4.420 nan 0.000 0.268 962 P C -2.722 174.429 177.300 -0.249 0.000 1.208 962 P CA -1.319 61.758 63.100 -0.039 0.000 0.777 962 P CB -0.399 31.256 31.700 -0.076 0.000 0.875 963 P HA 0.153 nan 4.420 nan 0.000 0.263 963 P C -2.228 174.804 177.300 -0.447 0.000 1.195 963 P CA -0.643 61.791 63.100 -1.110 0.000 0.762 963 P CB -1.107 29.841 31.700 -1.255 0.000 0.799 964 P HA 0.096 nan 4.420 nan 0.000 0.265 964 P C -0.658 176.572 177.300 -0.117 0.000 1.193 964 P CA 0.496 63.530 63.100 -0.109 0.000 0.765 964 P CB 0.470 32.155 31.700 -0.024 0.000 0.823 965 L N 2.112 123.285 121.223 -0.083 0.000 2.325 965 L HA 0.585 4.903 4.340 -0.036 0.000 0.281 965 L C 0.721 177.566 176.870 -0.042 0.000 1.004 965 L CA -0.942 53.855 54.840 -0.073 0.000 0.823 965 L CB 1.669 43.684 42.059 -0.074 0.000 1.236 965 L HN 0.423 nan 8.230 nan 0.000 0.415 966 A N 2.933 125.733 122.820 -0.034 0.000 2.262 966 A HA 0.218 4.516 4.320 -0.036 0.000 0.273 966 A C 1.062 178.635 177.584 -0.018 0.000 1.202 966 A CA 0.019 52.044 52.037 -0.020 0.000 0.811 966 A CB 0.337 19.328 19.000 -0.014 0.000 1.159 966 A HN 0.875 nan 8.150 nan 0.000 0.505 967 E N -0.278 119.915 120.200 -0.012 0.000 2.013 967 E HA -0.193 4.136 4.350 -0.036 0.000 0.202 967 E C 1.190 177.784 176.600 -0.010 0.000 1.018 967 E CA 2.047 58.441 56.400 -0.009 0.000 0.834 967 E CB -0.111 29.585 29.700 -0.006 0.000 0.770 967 E HN 0.756 nan 8.360 nan 0.000 0.459 968 E N 0.472 120.667 120.200 -0.009 0.000 2.403 968 E HA 0.049 4.377 4.350 -0.036 0.000 0.188 968 E C -0.493 176.100 176.600 -0.011 0.000 1.056 968 E CA -0.124 56.271 56.400 -0.007 0.000 0.892 968 E CB 0.293 29.990 29.700 -0.004 0.000 1.049 968 E HN 0.260 nan 8.360 nan 0.000 0.465 969 E N 0.176 120.366 120.200 -0.018 0.000 2.319 969 E HA 0.484 4.812 4.350 -0.036 0.000 0.268 969 E C 0.027 176.610 176.600 -0.028 0.000 1.050 969 E CA -0.439 55.945 56.400 -0.028 0.000 0.878 969 E CB 1.531 31.208 29.700 -0.038 0.000 1.066 969 E HN 0.134 nan 8.360 nan 0.000 0.406 970 G N 1.196 109.976 108.800 -0.033 0.000 2.720 970 G HA2 0.389 4.327 3.960 -0.036 0.000 0.295 970 G HA3 0.389 4.327 3.960 -0.036 0.000 0.295 970 G C -1.110 173.763 174.900 -0.045 0.000 1.437 970 G CA -0.826 44.262 45.100 -0.020 0.000 0.886 970 G HN 0.305 nan 8.290 nan 0.000 0.509 971 L N 0.649 121.851 121.223 -0.035 0.000 2.417 971 L HA 0.488 4.806 4.340 -0.036 0.000 0.268 971 L C 1.281 178.062 176.870 -0.147 0.000 1.158 971 L CA -0.227 54.561 54.840 -0.086 0.000 0.819 971 L CB 1.659 43.688 42.059 -0.049 0.000 1.112 971 L HN 0.744 nan 8.230 nan 0.000 0.458 972 A N 1.227 123.808 122.820 -0.399 0.000 2.456 972 A HA 0.298 4.596 4.320 -0.036 0.000 0.237 972 A C 0.438 177.253 177.584 -1.282 0.000 1.217 972 A CA 0.394 51.892 52.037 -0.898 0.000 0.962 972 A CB 0.386 19.116 19.000 -0.451 0.000 1.079 972 A HN 0.697 nan 8.150 nan 0.000 0.536 973 S N -0.994 114.341 115.700 -0.608 0.000 2.638 973 S HA 0.675 5.123 4.470 -0.036 0.000 0.274 973 S C -0.510 174.064 174.600 -0.042 0.000 1.157 973 S CA -0.764 57.266 58.200 -0.283 0.000 0.826 973 S CB 1.087 64.201 63.200 -0.144 0.000 1.139 973 S HN 0.333 nan 8.310 nan 0.000 0.474 974 R N 0.182 120.712 120.500 0.050 0.000 2.801 974 R HA 0.332 4.650 4.340 -0.036 0.000 0.273 974 R C 0.103 176.423 176.300 0.033 0.000 1.080 974 R CA -0.525 55.605 56.100 0.049 0.000 1.197 974 R CB 0.124 30.457 30.300 0.055 0.000 1.109 974 R HN 0.566 nan 8.270 nan 0.000 0.535 975 I N 2.542 123.125 120.570 0.021 0.000 2.710 975 I HA -0.021 4.128 4.170 -0.036 0.000 0.286 975 I C 0.539 176.729 176.117 0.121 0.000 1.181 975 I CA 0.525 61.855 61.300 0.049 0.000 1.430 975 I CB -0.039 37.906 38.000 -0.092 0.000 1.367 975 I HN 0.421 nan 8.210 nan 0.000 0.577 976 I N 5.137 125.835 120.570 0.213 0.000 2.355 976 I HA 0.437 4.586 4.170 -0.036 0.000 0.288 976 I C 0.144 176.428 176.117 0.278 0.000 0.999 976 I CA -0.357 61.074 61.300 0.219 0.000 1.163 976 I CB 1.636 39.763 38.000 0.211 0.000 1.316 976 I HN 0.651 nan 8.210 nan 0.000 0.454 977 A N 8.037 130.989 122.820 0.221 0.000 2.273 977 A HA 0.818 5.116 4.320 -0.036 0.000 0.315 977 A C -0.771 176.822 177.584 0.015 0.000 1.256 977 A CA -0.403 51.729 52.037 0.158 0.000 0.851 977 A CB 0.497 19.621 19.000 0.207 0.000 1.172 977 A HN 0.681 nan 8.150 nan 0.000 0.508 978 L N 2.442 123.595 121.223 -0.117 0.000 2.334 978 L HA 0.766 5.085 4.340 -0.036 0.000 0.276 978 L C 0.736 177.478 176.870 -0.213 0.000 1.014 978 L CA -0.360 54.261 54.840 -0.365 0.000 0.815 978 L CB 2.292 43.769 42.059 -0.970 0.000 1.268 978 L HN 0.793 nan 8.230 nan 0.000 0.428 979 G N 1.869 110.621 108.800 -0.081 0.000 2.569 979 G HA2 0.721 4.659 3.960 -0.036 0.000 0.300 979 G HA3 0.721 4.659 3.960 -0.036 0.000 0.300 979 G C -3.046 172.005 174.900 0.253 0.000 1.269 979 G CA -1.482 43.683 45.100 0.109 0.000 0.959 979 G HN 0.237 nan 8.290 nan 0.000 0.478 980 P HA 0.249 nan 4.420 nan 0.000 0.275 980 P C 0.270 177.620 177.300 0.083 0.000 1.227 980 P CA -0.086 63.046 63.100 0.052 0.000 0.781 980 P CB 0.684 32.370 31.700 -0.024 0.000 0.906 981 T N 2.398 116.962 114.554 0.016 0.000 2.891 981 T HA 0.239 4.567 4.350 -0.036 0.000 0.296 981 T C 1.505 176.183 174.700 -0.037 0.000 1.025 981 T CA 1.595 63.679 62.100 -0.026 0.000 1.149 981 T CB -0.493 68.311 68.868 -0.107 0.000 1.007 981 T HN 0.847 nan 8.240 nan 0.000 0.528 982 G N 1.852 110.631 108.800 -0.034 0.000 2.241 982 G HA2 -0.119 3.819 3.960 -0.036 0.000 0.244 982 G HA3 -0.119 3.819 3.960 -0.036 0.000 0.244 982 G C 0.374 175.216 174.900 -0.096 0.000 0.998 982 G CA 0.001 45.062 45.100 -0.066 0.000 0.621 982 G HN 1.311 nan 8.290 nan 0.000 0.519 983 A N 0.765 123.510 122.820 -0.124 0.000 2.567 983 A HA 0.482 4.781 4.320 -0.036 0.000 0.240 983 A C 0.598 177.970 177.584 -0.354 0.000 1.053 983 A CA 0.770 52.624 52.037 -0.305 0.000 0.755 983 A CB 0.174 18.900 19.000 -0.458 0.000 0.978 983 A HN 0.475 nan 8.150 nan 0.000 0.507 984 Q N 1.655 121.237 119.800 -0.364 0.000 2.307 984 Q HA 0.529 4.848 4.340 -0.036 0.000 0.262 984 Q C -1.266 174.508 176.000 -0.376 0.000 0.961 984 Q CA -0.038 55.616 55.803 -0.248 0.000 0.882 984 Q CB 1.622 30.273 28.738 -0.145 0.000 1.264 984 Q HN 0.637 nan 8.270 nan 0.000 0.446 985 F N 0.707 120.556 119.950 -0.168 0.000 2.450 985 F HA 0.258 4.763 4.527 -0.037 0.000 0.328 985 F C 1.520 177.268 175.800 -0.088 0.000 1.068 985 F CA -0.679 57.237 58.000 -0.140 0.000 1.007 985 F CB 0.949 39.854 39.000 -0.159 0.000 1.251 985 F HN 0.407 nan 8.300 nan 0.000 0.492 986 L N 0.318 121.621 121.223 0.135 0.000 2.313 986 L HA 0.040 4.359 4.340 -0.036 0.000 0.214 986 L C 0.803 177.700 176.870 0.045 0.000 1.119 986 L CA 0.618 55.491 54.840 0.055 0.000 0.809 986 L CB -0.335 41.745 42.059 0.035 0.000 0.933 986 L HN 0.694 nan 8.230 nan 0.000 0.449 987 S N -2.113 113.625 115.700 0.063 0.000 2.880 987 S HA 0.609 5.057 4.470 -0.036 0.000 0.308 987 S C -2.883 171.715 174.600 -0.002 0.000 1.195 987 S CA -1.282 56.925 58.200 0.012 0.000 0.866 987 S CB 1.477 64.671 63.200 -0.011 0.000 1.254 987 S HN -0.305 nan 8.310 nan 0.000 0.571 988 P HA 0.526 nan 4.420 nan 0.000 0.282 988 P C -0.877 176.347 177.300 -0.125 0.000 1.259 988 P CA -0.599 62.472 63.100 -0.049 0.000 0.826 988 P CB 1.103 32.795 31.700 -0.012 0.000 1.064 989 V N -0.767 119.036 119.914 -0.185 0.000 2.919 989 V HA 0.640 4.739 4.120 -0.036 0.000 0.316 989 V C -0.503 175.555 176.094 -0.061 0.000 1.077 989 V CA -0.970 61.192 62.300 -0.231 0.000 0.977 989 V CB 1.723 33.207 31.823 -0.565 0.000 1.039 989 V HN 0.280 nan 8.190 nan 0.000 0.441 990 I N 2.565 123.117 120.570 -0.030 0.000 2.378 990 I HA 0.632 4.781 4.170 -0.036 0.000 0.291 990 I C -0.848 175.283 176.117 0.023 0.000 0.992 990 I CA -0.844 60.460 61.300 0.006 0.000 1.154 990 I CB 1.956 39.962 38.000 0.010 0.000 1.315 990 I HN 0.426 nan 8.210 nan 0.000 0.448 991 V N 5.726 125.641 119.914 0.001 0.000 2.531 991 V HA 0.341 4.440 4.120 -0.036 0.000 0.301 991 V C -0.381 175.696 176.094 -0.028 0.000 1.034 991 V CA -0.695 61.604 62.300 -0.001 0.000 0.865 991 V CB 1.905 33.708 31.823 -0.035 0.000 0.995 991 V HN 0.687 nan 8.190 nan 0.000 0.424 992 E N 5.029 125.235 120.200 0.009 0.000 2.151 992 E HA 0.564 4.892 4.350 -0.036 0.000 0.275 992 E C -1.235 175.374 176.600 0.015 0.000 0.936 992 E CA -0.723 55.680 56.400 0.005 0.000 0.777 992 E CB 2.179 31.890 29.700 0.018 0.000 1.108 992 E HN 0.364 nan 8.360 nan 0.000 0.401 993 I N 4.250 124.823 120.570 0.004 0.000 2.389 993 I HA 0.321 4.470 4.170 -0.036 0.000 0.288 993 I C -2.414 173.723 176.117 0.033 0.000 0.999 993 I CA -3.093 58.215 61.300 0.013 0.000 1.129 993 I CB 1.091 39.082 38.000 -0.014 0.000 1.288 993 I HN 0.197 nan 8.210 nan 0.000 0.444 994 P HA 0.323 nan 4.420 nan 0.000 0.274 994 P C -1.096 176.198 177.300 -0.011 0.000 1.231 994 P CA 0.155 63.239 63.100 -0.026 0.000 0.790 994 P CB 0.526 32.197 31.700 -0.048 0.000 0.951 995 H N -0.550 118.474 119.070 -0.075 0.000 2.949 995 H HA 0.734 5.268 4.556 -0.037 0.000 0.356 995 H C -1.105 174.173 175.328 -0.084 0.000 1.212 995 H CA -1.190 54.751 56.048 -0.179 0.000 1.136 995 H CB 0.679 30.303 29.762 -0.231 0.000 1.869 995 H HN 0.258 nan 8.280 nan 0.000 0.556 996 F N -0.117 119.877 119.950 0.074 0.000 2.422 996 F HA 0.841 5.365 4.527 -0.005 0.000 0.333 996 F C 0.752 176.607 175.800 0.090 0.000 1.095 996 F CA -0.997 57.008 58.000 0.008 0.000 1.038 996 F CB 0.602 39.596 39.000 -0.009 0.000 1.156 996 F HN 0.900 nan 8.300 nan 0.000 0.483 1004 R N 1.189 121.687 120.500 -0.002 0.000 2.741 1004 R HA 0.691 5.010 4.340 -0.036 0.000 0.274 1004 R C -1.351 174.941 176.300 -0.014 0.000 1.029 1004 R CA -0.785 55.311 56.100 -0.008 0.000 0.880 1004 R CB 1.130 31.426 30.300 -0.006 0.000 1.264 1004 R HN 0.460 nan 8.270 nan 0.000 0.465 1005 E N 1.033 121.218 120.200 -0.026 0.000 2.352 1005 E HA 0.358 4.686 4.350 -0.036 0.000 0.280 1005 E C -1.235 175.328 176.600 -0.062 0.000 0.930 1005 E CA -0.709 55.669 56.400 -0.036 0.000 0.765 1005 E CB 2.166 31.851 29.700 -0.025 0.000 1.219 1005 E HN 0.501 nan 8.360 nan 0.000 0.434 1006 L N 2.959 124.129 121.223 -0.088 0.000 2.331 1006 L HA 0.452 4.770 4.340 -0.036 0.000 0.278 1006 L C -0.550 176.266 176.870 -0.090 0.000 1.106 1006 L CA -0.595 54.162 54.840 -0.138 0.000 0.824 1006 L CB 1.241 43.160 42.059 -0.233 0.000 1.142 1006 L HN 0.267 nan 8.230 nan 0.000 0.443 1007 V N 4.080 123.947 119.914 -0.079 0.000 2.686 1007 V HA 0.359 4.457 4.120 -0.036 0.000 0.306 1007 V C -0.148 175.945 176.094 -0.001 0.000 1.065 1007 V CA -0.688 61.598 62.300 -0.022 0.000 0.894 1007 V CB 2.405 34.225 31.823 -0.004 0.000 1.004 1007 V HN 0.388 nan 8.190 nan 0.000 0.424 1008 V N 6.112 126.059 119.914 0.055 0.000 2.509 1008 V HA 0.527 4.626 4.120 -0.036 0.000 0.284 1008 V C -0.097 176.129 176.094 0.220 0.000 1.047 1008 V CA -0.353 62.008 62.300 0.103 0.000 0.952 1008 V CB 1.466 33.342 31.823 0.088 0.000 0.988 1008 V HN 0.614 nan 8.190 nan 0.000 0.469 1009 L N 5.621 127.016 121.223 0.286 0.000 2.341 1009 L HA 0.809 5.128 4.340 -0.036 0.000 0.267 1009 L C -0.184 177.025 176.870 0.565 0.000 1.009 1009 L CA -0.846 54.233 54.840 0.399 0.000 0.819 1009 L CB 2.244 44.512 42.059 0.348 0.000 1.323 1009 L HN 0.767 nan 8.230 nan 0.000 0.425 1010 R N 0.355 121.125 120.500 0.450 0.000 2.774 1010 R HA 0.754 5.073 4.340 -0.036 0.000 0.272 1010 R C -1.356 174.842 176.300 -0.170 0.000 1.000 1010 R CA -0.735 55.421 56.100 0.093 0.000 0.906 1010 R CB 2.038 32.249 30.300 -0.148 0.000 1.227 1010 R HN 0.472 nan 8.270 nan 0.000 0.468 1011 S N 0.181 115.561 115.700 -0.534 0.000 2.672 1011 S HA 0.169 4.617 4.470 -0.036 0.000 0.291 1011 S C 0.267 174.579 174.600 -0.479 0.000 1.145 1011 S CA -0.694 57.099 58.200 -0.678 0.000 1.013 1011 S CB 1.586 63.975 63.200 -1.351 0.000 1.017 1011 S HN 0.708 nan 8.310 nan 0.000 0.487 1012 E N 3.217 123.219 120.200 -0.329 0.000 2.077 1012 E HA -0.112 4.216 4.350 -0.036 0.000 0.193 1012 E C 1.035 177.473 176.600 -0.271 0.000 0.989 1012 E CA 1.183 57.429 56.400 -0.256 0.000 0.800 1012 E CB -0.103 29.499 29.700 -0.163 0.000 0.746 1012 E HN 0.849 nan 8.360 nan 0.000 0.452 1013 N N -1.689 116.849 118.700 -0.269 0.000 2.160 1013 N HA 0.090 4.808 4.740 -0.036 0.000 0.226 1013 N C 1.060 176.436 175.510 -0.224 0.000 1.256 1013 N CA 0.718 53.630 53.050 -0.229 0.000 0.890 1013 N CB 1.069 39.468 38.487 -0.148 0.000 1.116 1013 N HN 0.157 nan 8.380 nan 0.000 0.517 1014 G N 0.456 109.084 108.800 -0.287 0.000 2.199 1014 G HA2 -0.364 3.574 3.960 -0.036 0.000 0.254 1014 G HA3 -0.364 3.574 3.960 -0.036 0.000 0.254 1014 G C 0.904 175.763 174.900 -0.068 0.000 0.982 1014 G CA 0.855 45.889 45.100 -0.110 0.000 0.632 1014 G HN 0.809 nan 8.290 nan 0.000 0.529 1015 S N -1.429 114.201 115.700 -0.117 0.000 2.497 1015 S HA 0.593 5.041 4.470 -0.036 0.000 0.221 1015 S C 0.620 175.208 174.600 -0.019 0.000 1.037 1015 S CA 0.889 59.074 58.200 -0.025 0.000 0.920 1015 S CB 0.776 63.968 63.200 -0.013 0.000 0.800 1015 S HN 0.954 nan 8.310 nan 0.000 0.505 1016 V N 1.827 121.658 119.914 -0.138 0.000 2.588 1016 V HA 0.513 4.612 4.120 -0.036 0.000 0.304 1016 V C -1.587 174.392 176.094 -0.192 0.000 1.042 1016 V CA -0.906 61.361 62.300 -0.057 0.000 0.877 1016 V CB 1.398 33.206 31.823 -0.024 0.000 0.996 1016 V HN 0.532 nan 8.190 nan 0.000 0.425 1017 W N 4.535 125.859 121.300 0.040 0.000 2.478 1017 W HA 0.732 5.372 4.660 -0.034 0.000 0.318 1017 W C 0.113 176.661 176.519 0.048 0.000 1.062 1017 W CA -0.527 56.847 57.345 0.048 0.000 1.210 1017 W CB 1.510 30.999 29.460 0.049 0.000 1.325 1017 W HN 0.548 nan 8.180 nan 0.000 0.496 1018 K N 0.884 121.442 120.400 0.264 0.000 2.444 1018 K HA 0.584 4.882 4.320 -0.036 0.000 0.252 1018 K C -0.974 175.761 176.600 0.226 0.000 0.993 1018 K CA -1.016 55.387 56.287 0.193 0.000 0.847 1018 K CB 2.247 34.818 32.500 0.118 0.000 1.340 1018 K HN 0.445 nan 8.250 nan 0.000 0.446 1019 E N 1.409 121.716 120.200 0.178 0.000 2.331 1019 E HA 0.027 4.356 4.350 -0.036 0.000 0.272 1019 E C -1.139 175.596 176.600 0.224 0.000 1.036 1019 E CA -0.592 55.920 56.400 0.187 0.000 0.864 1019 E CB 0.706 30.477 29.700 0.119 0.000 1.035 1019 E HN 0.577 nan 8.360 nan 0.000 0.408 1020 H N 4.563 123.730 119.070 0.162 0.000 2.538 1020 H HA 0.512 5.047 4.556 -0.035 0.000 0.353 1020 H C -0.842 174.554 175.328 0.113 0.000 1.109 1020 H CA -0.537 55.617 56.048 0.175 0.000 1.192 1020 H CB 0.886 30.836 29.762 0.313 0.000 1.555 1020 H HN 0.649 nan 8.280 nan 0.000 0.518 1026 E N -1.316 118.713 120.200 -0.285 0.000 3.072 1026 E HA 0.092 4.420 4.350 -0.036 0.000 0.281 1026 E C 1.846 178.370 176.600 -0.127 0.000 1.161 1026 E CA 0.454 56.754 56.400 -0.166 0.000 2.012 1026 E CB 0.103 29.703 29.700 -0.166 0.000 2.263 1026 E HN 0.450 nan 8.360 nan 0.000 1.016 1027 S N -0.249 115.335 115.700 -0.194 0.000 2.489 1027 S HA -0.056 4.393 4.470 -0.036 0.000 0.228 1027 S C 1.336 175.976 174.600 0.067 0.000 0.995 1027 S CA 0.562 58.721 58.200 -0.068 0.000 0.934 1027 S CB -0.177 62.980 63.200 -0.071 0.000 0.771 1027 S HN 0.245 nan 8.310 nan 0.000 0.522 1028 Y N 2.310 122.611 120.300 0.003 0.000 2.256 1028 Y HA -0.058 4.470 4.550 -0.036 0.000 0.288 1028 Y C 2.105 178.007 175.900 0.003 0.000 1.155 1028 Y CA 0.094 58.196 58.100 0.003 0.000 1.203 1028 Y CB -1.129 37.333 38.460 0.004 0.000 0.980 1028 Y HN 0.259 nan 8.280 nan 0.000 0.530 1029 L N -0.224 121.090 121.223 0.152 0.000 1.991 1029 L HA -0.335 3.984 4.340 -0.036 0.000 0.221 1029 L C 2.269 179.179 176.870 0.067 0.000 1.079 1029 L CA 2.176 57.068 54.840 0.087 0.000 0.778 1029 L CB -0.767 41.321 42.059 0.048 0.000 0.893 1029 L HN 0.136 nan 8.230 nan 0.000 0.437 1030 D N -0.819 119.616 120.400 0.059 0.000 2.149 1030 D HA -0.226 4.392 4.640 -0.036 0.000 0.198 1030 D C 2.192 178.518 176.300 0.043 0.000 0.990 1030 D CA 1.221 55.247 54.000 0.043 0.000 0.839 1030 D CB 0.086 40.908 40.800 0.037 0.000 0.948 1030 D HN 0.274 nan 8.370 nan 0.000 0.460 1031 Q N -0.140 119.695 119.800 0.059 0.000 1.965 1031 Q HA -0.107 4.211 4.340 -0.036 0.000 0.200 1031 Q C 2.449 178.462 176.000 0.022 0.000 0.981 1031 Q CA 1.932 57.759 55.803 0.041 0.000 0.834 1031 Q CB -0.214 28.554 28.738 0.050 0.000 0.900 1031 Q HN 0.532 nan 8.270 nan 0.000 0.426 1032 I N -1.567 119.018 120.570 0.026 0.000 2.423 1032 I HA -0.208 3.941 4.170 -0.036 0.000 0.254 1032 I C 1.762 177.882 176.117 0.006 0.000 1.151 1032 I CA 1.015 62.318 61.300 0.005 0.000 1.421 1032 I CB -0.494 37.511 38.000 0.008 0.000 1.079 1032 I HN 0.178 nan 8.210 nan 0.000 0.431 1033 L N 1.448 122.682 121.223 0.017 0.000 2.353 1033 L HA -0.108 4.210 4.340 -0.036 0.000 0.220 1033 L C 0.673 177.550 176.870 0.011 0.000 1.133 1033 L CA 0.648 55.496 54.840 0.013 0.000 0.798 1033 L CB -0.976 41.094 42.059 0.018 0.000 0.922 1033 L HN 0.418 nan 8.230 nan 0.000 0.445 1034 N N 0.657 119.363 118.700 0.010 0.000 2.710 1034 N HA -0.240 4.479 4.740 -0.036 0.000 0.249 1034 N C 1.020 176.537 175.510 0.011 0.000 1.059 1034 N CA 1.090 54.146 53.050 0.009 0.000 0.720 1034 N CB -1.257 37.234 38.487 0.007 0.000 0.983 1034 N HN 0.645 nan 8.380 nan 0.000 0.544 1035 G N -1.064 107.744 108.800 0.012 0.000 2.179 1035 G HA2 -0.337 3.602 3.960 -0.036 0.000 0.220 1035 G HA3 -0.337 3.602 3.960 -0.036 0.000 0.220 1035 G C 0.157 175.065 174.900 0.013 0.000 0.990 1035 G CA 0.303 45.410 45.100 0.012 0.000 0.646 1035 G HN 0.483 nan 8.290 nan 0.000 0.517 1036 M N 1.904 121.512 119.600 0.014 0.000 2.252 1036 M HA 0.280 4.739 4.480 -0.036 0.000 0.348 1036 M C -0.034 176.273 176.300 0.013 0.000 1.334 1036 M CA 0.221 55.530 55.300 0.014 0.000 1.071 1036 M CB 0.360 32.969 32.600 0.015 0.000 1.763 1036 M HN 0.051 nan 8.290 nan 0.000 0.452 1037 D N 5.385 125.792 120.400 0.012 0.000 2.688 1037 D HA 0.101 4.720 4.640 -0.036 0.000 0.228 1037 D C -0.874 175.432 176.300 0.010 0.000 1.116 1037 D CA 0.389 54.395 54.000 0.010 0.000 1.023 1037 D CB 0.078 40.884 40.800 0.010 0.000 1.100 1037 D HN 0.525 nan 8.370 nan 0.000 0.487 1038 E N 0.664 120.870 120.200 0.010 0.000 2.248 1038 E HA 0.212 4.540 4.350 -0.036 0.000 0.267 1038 E C -0.455 176.151 176.600 0.009 0.000 0.877 1038 E CA -0.484 55.921 56.400 0.009 0.000 0.759 1038 E CB 1.675 31.381 29.700 0.010 0.000 1.182 1038 E HN 0.253 nan 8.360 nan 0.000 0.418 1039 E N 2.976 123.180 120.200 0.007 0.000 2.206 1039 E HA 0.232 4.560 4.350 -0.036 0.000 0.244 1039 E C -0.026 176.579 176.600 0.007 0.000 1.055 1039 E CA -0.229 56.176 56.400 0.007 0.000 0.970 1039 E CB 0.469 30.172 29.700 0.005 0.000 1.256 1039 E HN 0.247 nan 8.360 nan 0.000 0.456 1040 L N 1.520 122.749 121.223 0.010 0.000 2.514 1040 L HA 0.035 4.353 4.340 -0.036 0.000 0.280 1040 L C 1.182 178.057 176.870 0.008 0.000 1.223 1040 L CA 0.069 54.915 54.840 0.011 0.000 0.864 1040 L CB 0.262 42.330 42.059 0.014 0.000 1.118 1040 L HN 0.464 nan 8.230 nan 0.000 0.494 1041 G N 1.548 110.353 108.800 0.008 0.000 2.539 1041 G HA2 0.302 4.240 3.960 -0.036 0.000 0.258 1041 G HA3 0.302 4.240 3.960 -0.036 0.000 0.258 1041 G C -0.050 174.853 174.900 0.005 0.000 1.202 1041 G CA -0.500 44.603 45.100 0.006 0.000 0.851 1041 G HN 0.711 nan 8.290 nan 0.000 0.556 1042 S N 0.660 116.361 115.700 0.003 0.000 2.562 1042 S HA 0.027 4.476 4.470 -0.036 0.000 0.281 1042 S C 1.422 176.023 174.600 0.002 0.000 1.333 1042 S CA -0.689 57.512 58.200 0.001 0.000 1.052 1042 S CB 1.466 64.666 63.200 -0.000 0.000 0.884 1042 S HN 0.483 nan 8.310 nan 0.000 0.506 1043 L N 1.286 122.508 121.223 -0.001 0.000 2.129 1043 L HA -0.132 4.186 4.340 -0.036 0.000 0.212 1043 L C 2.518 179.391 176.870 0.005 0.000 1.087 1043 L CA 1.811 56.651 54.840 0.001 0.000 0.757 1043 L CB -0.551 41.505 42.059 -0.006 0.000 0.896 1043 L HN 0.756 nan 8.230 nan 0.000 0.434 1044 E N -0.704 119.497 120.200 0.003 0.000 2.150 1044 E HA -0.252 4.076 4.350 -0.036 0.000 0.193 1044 E C 2.029 178.633 176.600 0.007 0.000 0.985 1044 E CA 1.080 57.483 56.400 0.005 0.000 0.814 1044 E CB 0.006 29.706 29.700 0.001 0.000 0.752 1044 E HN 0.639 nan 8.360 nan 0.000 0.466 1045 E N 0.304 120.507 120.200 0.005 0.000 2.150 1045 E HA -0.158 4.170 4.350 -0.036 0.000 0.193 1045 E C 2.003 178.607 176.600 0.007 0.000 0.985 1045 E CA 0.365 56.768 56.400 0.004 0.000 0.814 1045 E CB 0.139 29.840 29.700 0.002 0.000 0.752 1045 E HN 0.040 nan 8.360 nan 0.000 0.466 1046 L N 1.400 122.630 121.223 0.012 0.000 2.083 1046 L HA -0.147 4.172 4.340 -0.036 0.000 0.209 1046 L C 2.276 179.167 176.870 0.035 0.000 1.083 1046 L CA 1.601 56.453 54.840 0.021 0.000 0.752 1046 L CB -0.432 41.642 42.059 0.026 0.000 0.899 1046 L HN 0.158 nan 8.230 nan 0.000 0.433 1047 E N -0.558 119.665 120.200 0.038 0.000 2.106 1047 E HA -0.264 4.065 4.350 -0.036 0.000 0.192 1047 E C 2.177 178.797 176.600 0.033 0.000 0.984 1047 E CA 0.968 57.401 56.400 0.055 0.000 0.806 1047 E CB 0.124 29.847 29.700 0.039 0.000 0.750 1047 E HN 0.378 nan 8.360 nan 0.000 0.458 1048 K N 0.883 121.291 120.400 0.013 0.000 2.025 1048 K HA -0.127 4.171 4.320 -0.036 0.000 0.207 1048 K C 1.735 178.326 176.600 -0.015 0.000 1.049 1048 K CA 1.189 57.477 56.287 0.001 0.000 0.933 1048 K CB 0.116 32.616 32.500 0.000 0.000 0.714 1048 K HN -0.102 nan 8.250 nan 0.000 0.438 1049 K N 0.441 120.829 120.400 -0.021 0.000 2.487 1049 K HA 0.071 4.369 4.320 -0.036 0.000 0.192 1049 K C -0.400 176.144 176.600 -0.094 0.000 1.027 1049 K CA 0.112 56.374 56.287 -0.042 0.000 1.054 1049 K CB 0.156 32.639 32.500 -0.028 0.000 0.824 1049 K HN 0.154 nan 8.250 nan 0.000 0.510 1050 R N 0.292 120.728 120.500 -0.106 0.000 3.209 1050 R HA -0.142 4.177 4.340 -0.036 0.000 0.252 1050 R C -1.216 174.859 176.300 -0.374 0.000 0.958 1050 R CA 0.097 56.007 56.100 -0.317 0.000 0.651 1050 R CB -2.199 27.767 30.300 -0.558 0.000 1.142 1050 R HN -0.042 nan 8.270 nan 0.000 0.441 1051 V N 0.506 120.416 119.914 -0.006 0.000 2.680 1051 V HA 0.410 4.508 4.120 -0.036 0.000 0.309 1051 V C 0.529 176.725 176.094 0.170 0.000 1.052 1051 V CA -0.754 61.599 62.300 0.089 0.000 0.908 1051 V CB 2.474 34.311 31.823 0.024 0.000 1.001 1051 V HN 0.413 nan 8.190 nan 0.000 0.431 1052 C N 3.557 122.942 119.300 0.142 0.000 2.376 1052 C HA 0.611 5.049 4.460 -0.036 0.000 0.335 1052 C C 0.350 175.335 174.990 -0.008 0.000 1.229 1052 C CA -0.629 58.407 59.018 0.032 0.000 1.867 1052 C CB 1.074 28.788 27.740 -0.044 0.000 2.319 1052 C HN 0.907 nan 8.230 nan 0.000 0.515 1053 R N 3.092 123.582 120.500 -0.016 0.000 2.265 1053 R HA 0.668 4.986 4.340 -0.036 0.000 0.328 1053 R C -1.255 175.022 176.300 -0.039 0.000 0.969 1053 R CA -0.284 55.803 56.100 -0.021 0.000 0.832 1053 R CB 0.468 30.769 30.300 0.002 0.000 1.139 1053 R HN 0.738 nan 8.270 nan 0.000 0.457 1054 I N 6.275 126.787 120.570 -0.097 0.000 2.354 1054 I HA 0.329 4.477 4.170 -0.036 0.000 0.292 1054 I C -0.208 175.878 176.117 -0.053 0.000 0.989 1054 I CA -0.683 60.519 61.300 -0.163 0.000 1.188 1054 I CB 1.771 39.451 38.000 -0.534 0.000 1.342 1054 I HN 0.510 nan 8.210 nan 0.000 0.457 1055 I N 5.386 126.015 120.570 0.099 0.000 2.378 1055 I HA 0.410 4.558 4.170 -0.036 0.000 0.291 1055 I C -0.100 176.166 176.117 0.248 0.000 0.992 1055 I CA -0.170 61.208 61.300 0.130 0.000 1.154 1055 I CB 2.051 40.135 38.000 0.139 0.000 1.315 1055 I HN 0.481 nan 8.210 nan 0.000 0.448 1056 T N 2.060 116.733 114.554 0.199 0.000 2.894 1056 T HA 0.274 4.602 4.350 -0.036 0.000 0.309 1056 T C 0.485 175.283 174.700 0.163 0.000 1.208 1056 T CA -0.287 61.995 62.100 0.303 0.000 1.016 1056 T CB 1.614 70.746 68.868 0.441 0.000 1.192 1056 T HN 0.739 nan 8.240 nan 0.000 0.491 1057 T N -0.266 114.391 114.554 0.173 0.000 3.069 1057 T HA 0.341 4.670 4.350 -0.036 0.000 0.252 1057 T C -0.024 174.804 174.700 0.214 0.000 1.053 1057 T CA 0.314 62.490 62.100 0.127 0.000 0.964 1057 T CB -0.210 68.715 68.868 0.094 0.000 1.005 1057 T HN 0.732 nan 8.240 nan 0.000 0.532 1058 D N 0.077 120.611 120.400 0.223 0.000 2.599 1058 D HA 0.406 5.024 4.640 -0.036 0.000 0.252 1058 D C -1.523 174.961 176.300 0.306 0.000 1.232 1058 D CA -1.121 52.980 54.000 0.168 0.000 0.819 1058 D CB 0.263 41.109 40.800 0.077 0.000 1.401 1058 D HN -0.050 nan 8.370 nan 0.000 0.429 1059 F N 0.781 120.827 119.950 0.160 0.000 2.404 1059 F HA 0.468 4.975 4.527 -0.033 0.000 0.354 1059 F C -1.951 173.778 175.800 -0.118 0.000 1.122 1059 F CA -2.474 55.565 58.000 0.065 0.000 1.080 1059 F CB 1.210 40.267 39.000 0.094 0.000 1.131 1059 F HN 0.039 nan 8.300 nan 0.000 0.471 1060 P HA 0.129 nan 4.420 nan 0.000 0.279 1060 P C 0.961 178.069 177.300 -0.319 0.000 1.276 1060 P CA -0.482 62.445 63.100 -0.289 0.000 0.801 1060 P CB 1.504 32.892 31.700 -0.520 0.000 1.127 1061 L N 0.180 121.160 121.223 -0.404 0.000 2.012 1061 L HA -0.043 4.275 4.340 -0.036 0.000 0.210 1061 L C 0.202 176.703 176.870 -0.615 0.000 1.073 1061 L CA 2.057 56.550 54.840 -0.578 0.000 0.748 1061 L CB -1.080 40.499 42.059 -0.800 0.000 0.891 1061 L HN 0.281 nan 8.230 nan 0.000 0.431 1062 Y N -2.449 117.682 120.300 -0.280 0.000 2.512 1062 Y HA 0.577 5.108 4.550 -0.032 0.000 0.348 1062 Y C -0.666 175.108 175.900 -0.210 0.000 0.990 1062 Y CA -1.630 56.376 58.100 -0.157 0.000 1.033 1062 Y CB 1.341 39.771 38.460 -0.051 0.000 1.259 1062 Y HN -0.238 nan 8.280 nan 0.000 0.461 1063 F N 0.744 120.858 119.950 0.274 0.000 2.576 1063 F HA 0.775 5.279 4.527 -0.038 0.000 0.313 1063 F C -0.654 175.296 175.800 0.251 0.000 1.078 1063 F CA -1.182 56.945 58.000 0.212 0.000 0.921 1063 F CB 2.135 41.171 39.000 0.060 0.000 1.232 1063 F HN 0.285 nan 8.300 nan 0.000 0.459 1064 V N 4.106 124.292 119.914 0.454 0.000 3.147 1064 V HA 0.620 4.718 4.120 -0.036 0.000 0.306 1064 V C -1.715 174.423 176.094 0.073 0.000 1.209 1064 V CA -0.778 61.638 62.300 0.193 0.000 1.023 1064 V CB 2.500 34.363 31.823 0.066 0.000 1.059 1064 V HN 0.465 nan 8.190 nan 0.000 0.435 1065 I N 5.601 126.147 120.570 -0.040 0.000 2.378 1065 I HA 0.542 4.691 4.170 -0.036 0.000 0.291 1065 I C -0.013 176.008 176.117 -0.160 0.000 0.992 1065 I CA -0.229 61.004 61.300 -0.111 0.000 1.154 1065 I CB 1.085 38.984 38.000 -0.169 0.000 1.315 1065 I HN 0.881 nan 8.210 nan 0.000 0.448 1066 M N 4.487 124.005 119.600 -0.135 0.000 2.727 1066 M HA 0.814 5.273 4.480 -0.036 0.000 0.300 1066 M C -0.790 175.436 176.300 -0.124 0.000 1.246 1066 M CA -0.468 54.752 55.300 -0.134 0.000 0.835 1066 M CB 2.528 35.062 32.600 -0.111 0.000 1.755 1066 M HN 0.420 nan 8.290 nan 0.000 0.473 1067 S N 0.273 115.914 115.700 -0.097 0.000 2.532 1067 S HA 0.845 5.294 4.470 -0.036 0.000 0.299 1067 S C -0.835 173.738 174.600 -0.045 0.000 1.105 1067 S CA -1.074 57.083 58.200 -0.072 0.000 1.018 1067 S CB 1.319 64.481 63.200 -0.062 0.000 1.021 1067 S HN 1.026 nan 8.310 nan 0.000 0.483 1068 R N 0.000 120.478 120.500 -0.036 0.000 2.786 1068 R HA 0.000 4.318 4.340 -0.036 0.000 0.208 1068 R CA 0.000 56.086 56.100 -0.024 0.000 0.921 1068 R CB 0.000 30.288 30.300 -0.020 0.000 0.687 1068 R HN 0.000 nan 8.270 nan 0.000 0.535