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_C DATA FIRST_RESID 910 DATA SEQUENCE ATGFLVSFMV DARGGSMRGS RHNGLRVVIP PRTCAAPTRI TCRLVKPQKL DATA SEQUENCE STPPPLAEEE GLASRIIALG PTGAQFLSPV IVEIPHFASH GRGDRELVVL DATA SEQUENCE RSENGSVWKE HRSXXGESYL 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 0.000 177.581 177.584 -0.006 0.000 1.274 910 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 910 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 911 T N 0.393 114.949 114.554 0.003 0.000 3.121 911 T HA 0.495 4.847 4.350 0.003 0.000 0.256 911 T C 0.535 175.243 174.700 0.012 0.000 0.942 911 T CA 0.573 62.682 62.100 0.015 0.000 1.158 911 T CB 0.092 68.974 68.868 0.022 0.000 0.963 911 T HN 1.113 nan 8.240 nan 0.000 0.660 912 G N 2.444 111.251 108.800 0.013 0.000 2.597 912 G HA2 0.722 4.683 3.960 0.003 0.000 0.317 912 G HA3 0.722 4.683 3.960 0.003 0.000 0.317 912 G C -0.895 174.059 174.900 0.090 0.000 1.230 912 G CA -1.448 43.658 45.100 0.009 0.000 0.996 912 G HN 0.753 nan 8.290 nan 0.000 0.490 913 F N -0.846 119.069 119.950 -0.059 0.000 2.522 913 F HA 0.658 5.187 4.527 0.003 0.000 0.324 913 F C 0.492 176.312 175.800 0.034 0.000 1.077 913 F CA -1.383 56.624 58.000 0.012 0.000 0.944 913 F CB 1.323 40.357 39.000 0.058 0.000 1.175 913 F HN 0.277 nan 8.300 nan 0.000 0.468 914 L N 1.715 123.047 121.223 0.181 0.000 2.022 914 L HA 0.015 4.357 4.340 0.003 0.000 0.204 914 L C 1.643 178.673 176.870 0.265 0.000 1.076 914 L CA 1.341 56.238 54.840 0.095 0.000 0.749 914 L CB -0.369 41.747 42.059 0.095 0.000 0.903 914 L HN 0.781 nan 8.230 nan 0.000 0.439 915 V N -6.159 114.016 119.914 0.435 0.000 3.356 915 V HA 0.352 4.474 4.120 0.003 0.000 0.274 915 V C 0.179 176.500 176.094 0.380 0.000 1.631 915 V CA 0.156 62.718 62.300 0.437 0.000 1.025 915 V CB 0.217 32.177 31.823 0.229 0.000 0.840 915 V HN 0.368 nan 8.190 nan 0.000 0.419 916 S N 0.832 116.746 115.700 0.356 0.000 2.611 916 S HA 0.907 5.379 4.470 0.003 0.000 0.268 916 S C -1.139 173.621 174.600 0.266 0.000 1.156 916 S CA -0.304 57.992 58.200 0.160 0.000 0.817 916 S CB 2.369 65.596 63.200 0.044 0.000 1.122 916 S HN 1.540 nan 8.310 nan 0.000 0.466 917 F N -1.627 118.270 119.950 -0.089 0.000 2.744 917 F HA 0.720 5.249 4.527 0.003 0.000 0.311 917 F C -1.414 174.366 175.800 -0.033 0.000 1.144 917 F CA -1.335 56.635 58.000 -0.050 0.000 0.938 917 F CB 1.115 40.059 39.000 -0.092 0.000 1.292 917 F HN 0.546 nan 8.300 nan 0.000 0.444 918 M N 3.090 122.714 119.600 0.040 0.000 2.318 918 M HA 0.674 5.155 4.480 0.003 0.000 0.347 918 M C -1.055 175.276 176.300 0.052 0.000 1.175 918 M CA -0.911 54.366 55.300 -0.038 0.000 1.075 918 M CB 1.695 34.301 32.600 0.011 0.000 1.614 918 M HN 0.687 nan 8.290 nan 0.000 0.456 919 V N 3.548 123.457 119.914 -0.008 0.000 2.888 919 V HA 0.564 4.685 4.120 0.003 0.000 0.309 919 V C -1.449 174.670 176.094 0.042 0.000 1.114 919 V CA -0.465 61.879 62.300 0.072 0.000 0.940 919 V CB 2.661 34.556 31.823 0.120 0.000 1.021 919 V HN 1.033 nan 8.190 nan 0.000 0.426 920 D N 4.138 124.571 120.400 0.055 0.000 2.712 920 D HA 0.636 5.278 4.640 0.003 0.000 0.252 920 D C 0.920 177.250 176.300 0.050 0.000 1.123 920 D CA 0.075 54.098 54.000 0.038 0.000 1.109 920 D CB 1.450 42.266 40.800 0.025 0.000 1.313 920 D HN 0.631 nan 8.370 nan 0.000 0.629 921 A N -0.828 122.013 122.820 0.036 0.000 2.125 921 A HA -0.137 4.185 4.320 0.003 0.000 0.219 921 A C 1.836 179.442 177.584 0.038 0.000 1.156 921 A CA 0.892 52.952 52.037 0.037 0.000 0.671 921 A CB -0.824 18.190 19.000 0.023 0.000 0.794 921 A HN 0.459 nan 8.150 nan 0.000 0.459 922 R N -0.434 120.089 120.500 0.038 0.000 2.357 922 R HA 0.131 4.473 4.340 0.003 0.000 0.202 922 R C 1.190 177.518 176.300 0.046 0.000 1.047 922 R CA 0.291 56.414 56.100 0.037 0.000 1.034 922 R CB -0.703 29.618 30.300 0.036 0.000 0.875 922 R HN 0.652 nan 8.270 nan 0.000 0.473 923 G N -0.262 108.572 108.800 0.058 0.000 2.939 923 G HA2 -0.096 3.866 3.960 0.003 0.000 0.278 923 G HA3 -0.096 3.866 3.960 0.003 0.000 0.278 923 G C -0.122 174.827 174.900 0.082 0.000 1.487 923 G CA -0.461 44.680 45.100 0.069 0.000 0.935 923 G HN 0.550 nan 8.290 nan 0.000 0.553 924 G N -1.692 107.166 108.800 0.097 0.000 2.519 924 G HA2 0.730 4.691 3.960 0.003 0.000 0.292 924 G HA3 0.730 4.691 3.960 0.003 0.000 0.292 924 G C -0.866 174.089 174.900 0.092 0.000 1.507 924 G CA 0.869 46.031 45.100 0.102 0.000 0.806 924 G HN 1.969 nan 8.290 nan 0.000 0.523 925 S N -0.085 115.635 115.700 0.033 0.000 2.538 925 S HA 0.840 5.312 4.470 0.003 0.000 0.288 925 S C -0.589 173.949 174.600 -0.103 0.000 1.108 925 S CA -0.520 57.672 58.200 -0.014 0.000 0.971 925 S CB 1.395 64.595 63.200 -0.000 0.000 1.041 925 S HN 0.865 nan 8.310 nan 0.000 0.483 926 M N 3.721 123.196 119.600 -0.208 0.000 2.484 926 M HA 0.559 5.041 4.480 0.003 0.000 0.289 926 M C -1.287 175.019 176.300 0.010 0.000 1.206 926 M CA -0.380 54.772 55.300 -0.246 0.000 0.892 926 M CB 2.061 34.188 32.600 -0.788 0.000 1.712 926 M HN 0.693 nan 8.290 nan 0.000 0.462 927 R N 0.948 121.488 120.500 0.067 0.000 2.664 927 R HA 0.641 4.983 4.340 0.003 0.000 0.286 927 R C -0.167 175.972 176.300 -0.268 0.000 0.967 927 R CA -0.864 55.248 56.100 0.021 0.000 0.933 927 R CB 1.877 32.153 30.300 -0.039 0.000 1.146 927 R HN 0.941 nan 8.270 nan 0.000 0.468 928 G N 0.375 108.837 108.800 -0.563 0.000 2.299 928 G HA2 -0.033 3.929 3.960 0.003 0.000 0.256 928 G HA3 -0.033 3.929 3.960 0.003 0.000 0.256 928 G C 0.950 175.582 174.900 -0.446 0.000 1.259 928 G CA -0.290 44.259 45.100 -0.918 0.000 0.943 928 G HN 0.709 nan 8.290 nan 0.000 0.479 929 S N 2.643 118.111 115.700 -0.387 0.000 2.453 929 S HA -0.081 4.391 4.470 0.003 0.000 0.231 929 S C 2.026 176.475 174.600 -0.253 0.000 1.005 929 S CA 0.352 58.417 58.200 -0.226 0.000 0.949 929 S CB 0.006 63.123 63.200 -0.138 0.000 0.774 929 S HN 0.609 nan 8.310 nan 0.000 0.510 930 R N 0.487 120.779 120.500 -0.346 0.000 2.115 930 R HA 0.099 4.441 4.340 0.003 0.000 0.226 930 R C 0.073 175.880 176.300 -0.823 0.000 1.100 930 R CA 0.956 56.716 56.100 -0.567 0.000 0.980 930 R CB 0.031 29.944 30.300 -0.646 0.000 0.875 930 R HN 0.520 nan 8.270 nan 0.000 0.445 931 H N -0.208 118.771 119.070 -0.153 0.000 2.761 931 H HA 0.166 4.724 4.556 0.003 0.000 0.263 931 H C -0.148 175.100 175.328 -0.133 0.000 1.292 931 H CA -0.643 55.333 56.048 -0.120 0.000 1.540 931 H CB 0.859 30.561 29.762 -0.101 0.000 1.569 931 H HN 0.033 nan 8.280 nan 0.000 0.510 932 N N 1.633 120.316 118.700 -0.028 0.000 2.132 932 N HA -0.144 4.598 4.740 0.003 0.000 0.191 932 N C 2.122 177.618 175.510 -0.022 0.000 1.015 932 N CA 1.548 54.571 53.050 -0.044 0.000 0.864 932 N CB -0.077 38.388 38.487 -0.037 0.000 1.006 932 N HN 0.711 nan 8.380 nan 0.000 0.430 933 G N -0.174 108.626 108.800 0.001 0.000 2.534 933 G HA2 -0.037 3.925 3.960 0.003 0.000 0.217 933 G HA3 -0.037 3.925 3.960 0.003 0.000 0.217 933 G C 0.475 175.379 174.900 0.006 0.000 1.128 933 G CA -0.193 44.906 45.100 -0.001 0.000 0.784 933 G HN 0.282 nan 8.290 nan 0.000 0.542 934 L N 0.922 122.150 121.223 0.009 0.000 2.315 934 L HA 0.563 4.905 4.340 0.003 0.000 0.283 934 L C 0.104 177.010 176.870 0.060 0.000 1.089 934 L CA -0.494 54.363 54.840 0.028 0.000 0.833 934 L CB 0.609 42.680 42.059 0.021 0.000 1.170 934 L HN 0.023 nan 8.230 nan 0.000 0.442 935 R N 3.987 124.546 120.500 0.097 0.000 2.621 935 R HA 0.745 5.087 4.340 0.003 0.000 0.284 935 R C -1.998 174.379 176.300 0.128 0.000 0.998 935 R CA -0.730 55.437 56.100 0.112 0.000 0.895 935 R CB 2.074 32.404 30.300 0.050 0.000 1.195 935 R HN 0.513 nan 8.270 nan 0.000 0.450 936 V N 4.393 124.380 119.914 0.121 0.000 2.531 936 V HA 0.420 4.542 4.120 0.003 0.000 0.301 936 V C -0.738 175.396 176.094 0.066 0.000 1.034 936 V CA -0.746 61.617 62.300 0.105 0.000 0.865 936 V CB 1.992 33.916 31.823 0.168 0.000 0.995 936 V HN 0.493 nan 8.190 nan 0.000 0.424 937 V N 6.042 125.996 119.914 0.067 0.000 2.376 937 V HA 0.479 4.601 4.120 0.003 0.000 0.287 937 V C -0.450 175.662 176.094 0.030 0.000 1.015 937 V CA -0.447 61.880 62.300 0.045 0.000 0.834 937 V CB 1.659 33.496 31.823 0.023 0.000 1.001 937 V HN 0.611 nan 8.190 nan 0.000 0.428 938 I N 7.247 127.855 120.570 0.063 0.000 2.337 938 I HA 0.417 4.589 4.170 0.003 0.000 0.285 938 I C -2.462 173.673 176.117 0.030 0.000 1.041 938 I CA -2.751 58.563 61.300 0.022 0.000 1.199 938 I CB 1.242 39.313 38.000 0.118 0.000 1.370 938 I HN 0.360 nan 8.210 nan 0.000 0.470 939 P HA 0.309 nan 4.420 nan 0.000 0.277 939 P C -2.554 174.762 177.300 0.026 0.000 1.240 939 P CA -1.747 61.360 63.100 0.013 0.000 0.798 939 P CB -0.099 31.600 31.700 -0.001 0.000 0.979 940 P HA -0.057 nan 4.420 nan 0.000 0.261 940 P C 0.115 177.434 177.300 0.032 0.000 1.165 940 P CA 0.860 63.979 63.100 0.032 0.000 0.759 940 P CB -0.107 31.608 31.700 0.025 0.000 0.772 941 R N -0.371 120.152 120.500 0.038 0.000 3.919 941 R HA -0.158 4.184 4.340 0.003 0.000 0.412 941 R C 1.085 177.416 176.300 0.052 0.000 1.102 941 R CA 1.421 57.543 56.100 0.036 0.000 1.082 941 R CB -2.925 27.388 30.300 0.022 0.000 1.671 941 R HN 0.644 nan 8.270 nan 0.000 0.540 942 T N -3.066 111.536 114.554 0.081 0.000 3.067 942 T HA 0.150 4.502 4.350 0.003 0.000 0.257 942 T C 1.150 176.017 174.700 0.278 0.000 1.105 942 T CA 0.615 62.800 62.100 0.142 0.000 1.104 942 T CB -0.073 68.840 68.868 0.074 0.000 0.925 942 T HN 0.454 nan 8.240 nan 0.000 0.498 943 C N 0.158 119.575 119.300 0.196 0.000 2.634 943 C HA 0.970 5.432 4.460 0.003 0.000 0.313 943 C C 1.811 176.804 174.990 0.005 0.000 1.198 943 C CA -0.857 58.200 59.018 0.066 0.000 1.605 943 C CB 1.015 28.755 27.740 -0.000 0.000 2.196 943 C HN 0.299 nan 8.230 nan 0.000 0.486 944 A N 1.135 123.927 122.820 -0.046 0.000 2.066 944 A HA 0.523 4.845 4.320 0.003 0.000 0.218 944 A C 1.065 178.630 177.584 -0.032 0.000 1.157 944 A CA 1.569 53.584 52.037 -0.038 0.000 0.670 944 A CB -0.381 18.586 19.000 -0.055 0.000 0.804 944 A HN 1.895 nan 8.150 nan 0.000 0.453 945 A N -1.680 121.116 122.820 -0.040 0.000 2.583 945 A HA 0.667 4.989 4.320 0.003 0.000 0.289 945 A C -3.106 174.461 177.584 -0.029 0.000 1.151 945 A CA -1.624 50.393 52.037 -0.033 0.000 0.695 945 A CB 0.074 19.047 19.000 -0.045 0.000 1.290 945 A HN -0.033 nan 8.150 nan 0.000 0.419 946 P HA 0.278 nan 4.420 nan 0.000 0.264 946 P C -0.587 176.686 177.300 -0.046 0.000 1.193 946 P CA 0.882 63.969 63.100 -0.023 0.000 0.763 946 P CB 0.570 32.260 31.700 -0.016 0.000 0.810 947 T N 3.342 117.863 114.554 -0.054 0.000 2.893 947 T HA 0.430 4.782 4.350 0.003 0.000 0.291 947 T C -0.457 174.178 174.700 -0.108 0.000 1.028 947 T CA -0.817 61.232 62.100 -0.084 0.000 0.995 947 T CB 1.683 70.495 68.868 -0.093 0.000 1.051 947 T HN 0.235 nan 8.240 nan 0.000 0.470 948 R N 3.138 123.569 120.500 -0.114 0.000 2.239 948 R HA 0.363 4.705 4.340 0.003 0.000 0.332 948 R C -0.801 175.389 176.300 -0.183 0.000 0.988 948 R CA -0.576 55.435 56.100 -0.149 0.000 0.859 948 R CB 0.153 30.399 30.300 -0.090 0.000 1.148 948 R HN 0.498 nan 8.270 nan 0.000 0.482 949 I N 4.398 124.741 120.570 -0.379 0.000 2.395 949 I HA 0.169 4.341 4.170 0.003 0.000 0.289 949 I C 0.698 176.602 176.117 -0.355 0.000 1.023 949 I CA -0.104 60.968 61.300 -0.380 0.000 1.350 949 I CB 1.413 38.935 38.000 -0.796 0.000 1.409 949 I HN 0.598 nan 8.210 nan 0.000 0.507 950 T N 2.292 116.761 114.554 -0.141 0.000 2.887 950 T HA 0.539 4.891 4.350 0.003 0.000 0.288 950 T C -0.650 174.038 174.700 -0.019 0.000 1.021 950 T CA -0.757 61.313 62.100 -0.049 0.000 1.000 950 T CB 1.845 70.713 68.868 0.001 0.000 1.034 950 T HN 0.726 nan 8.240 nan 0.000 0.467 951 C N 4.035 123.390 119.300 0.091 0.000 2.571 951 C HA 0.673 5.135 4.460 0.003 0.000 0.343 951 C C -0.767 174.354 174.990 0.218 0.000 1.082 951 C CA -0.499 58.604 59.018 0.142 0.000 1.339 951 C CB -0.384 27.497 27.740 0.234 0.000 1.893 951 C HN 1.041 nan 8.230 nan 0.000 0.445 952 R N 4.917 125.507 120.500 0.151 0.000 2.534 952 R HA 0.666 5.008 4.340 0.003 0.000 0.301 952 R C -1.390 174.988 176.300 0.131 0.000 0.961 952 R CA -0.697 55.492 56.100 0.148 0.000 0.871 952 R CB 1.809 32.185 30.300 0.126 0.000 1.170 952 R HN 0.623 nan 8.270 nan 0.000 0.446 953 L N 3.234 124.525 121.223 0.114 0.000 2.265 953 L HA 0.425 4.767 4.340 0.003 0.000 0.289 953 L C -0.466 176.447 176.870 0.072 0.000 1.033 953 L CA -0.804 54.087 54.840 0.084 0.000 0.814 953 L CB 1.520 43.610 42.059 0.052 0.000 1.203 953 L HN 0.259 nan 8.230 nan 0.000 0.423 954 V N 2.801 122.754 119.914 0.065 0.000 2.513 954 V HA 0.338 4.460 4.120 0.003 0.000 0.299 954 V C 0.211 176.315 176.094 0.017 0.000 1.035 954 V CA -1.123 61.204 62.300 0.046 0.000 0.889 954 V CB 1.751 33.600 31.823 0.043 0.000 0.988 954 V HN 0.592 nan 8.190 nan 0.000 0.440 955 K N 5.676 126.086 120.400 0.017 0.000 2.412 955 K HA 0.186 4.508 4.320 0.003 0.000 0.281 955 K C -1.320 175.271 176.600 -0.015 0.000 1.027 955 K CA -1.244 55.048 56.287 0.009 0.000 0.989 955 K CB 1.019 33.527 32.500 0.013 0.000 0.935 955 K HN 0.446 nan 8.250 nan 0.000 0.475 956 P HA -0.233 nan 4.420 nan 0.000 0.216 956 P C 0.459 177.738 177.300 -0.034 0.000 1.154 956 P CA 1.504 64.574 63.100 -0.050 0.000 0.865 956 P CB 0.262 31.935 31.700 -0.045 0.000 0.789 957 Q N -0.373 119.418 119.800 -0.015 0.000 2.458 957 Q HA -0.145 4.197 4.340 0.003 0.000 0.215 957 Q C 2.036 178.038 176.000 0.004 0.000 0.989 957 Q CA 1.297 57.098 55.803 -0.005 0.000 0.895 957 Q CB -0.611 28.127 28.738 0.000 0.000 0.934 957 Q HN 0.326 nan 8.270 nan 0.000 0.475 958 K N -0.675 119.725 120.400 0.000 0.000 2.211 958 K HA 0.058 4.380 4.320 0.003 0.000 0.201 958 K C 0.212 176.828 176.600 0.027 0.000 1.052 958 K CA 0.100 56.397 56.287 0.016 0.000 0.973 958 K CB 0.142 32.654 32.500 0.020 0.000 0.766 958 K HN 0.166 nan 8.250 nan 0.000 0.466 959 L N 0.903 122.129 121.223 0.005 0.000 2.452 959 L HA 0.011 4.353 4.340 0.003 0.000 0.267 959 L C 1.485 178.398 176.870 0.072 0.000 1.188 959 L CA 0.660 55.526 54.840 0.043 0.000 0.821 959 L CB 0.946 43.011 42.059 0.010 0.000 1.102 959 L HN -0.035 nan 8.230 nan 0.000 0.470 960 S N -0.817 114.946 115.700 0.106 0.000 2.458 960 S HA 0.012 4.484 4.470 0.003 0.000 0.223 960 S C 0.521 175.184 174.600 0.106 0.000 1.019 960 S CA 0.741 58.995 58.200 0.090 0.000 0.937 960 S CB -0.051 63.200 63.200 0.085 0.000 0.788 960 S HN 0.805 nan 8.310 nan 0.000 0.511 961 T N 1.817 116.470 114.554 0.164 0.000 3.327 961 T HA 0.352 4.704 4.350 0.003 0.000 0.373 961 T C -3.091 171.793 174.700 0.306 0.000 1.589 961 T CA -1.922 60.307 62.100 0.215 0.000 1.497 961 T CB 1.092 70.105 68.868 0.242 0.000 1.032 961 T HN -0.014 nan 8.240 nan 0.000 0.640 962 P HA 0.228 nan 4.420 nan 0.000 0.267 962 P C -2.685 174.460 177.300 -0.258 0.000 1.200 962 P CA -1.285 61.789 63.100 -0.042 0.000 0.772 962 P CB -0.372 31.284 31.700 -0.074 0.000 0.855 963 P HA 0.128 nan 4.420 nan 0.000 0.263 963 P C -2.237 174.780 177.300 -0.471 0.000 1.195 963 P CA -0.585 61.806 63.100 -1.183 0.000 0.762 963 P CB -1.130 29.786 31.700 -1.306 0.000 0.799 964 P HA 0.106 nan 4.420 nan 0.000 0.268 964 P C -0.645 176.583 177.300 -0.119 0.000 1.204 964 P CA 0.479 63.511 63.100 -0.113 0.000 0.768 964 P CB 0.458 32.144 31.700 -0.024 0.000 0.842 965 L N 2.138 123.310 121.223 -0.084 0.000 2.333 965 L HA 0.605 4.947 4.340 0.003 0.000 0.280 965 L C 0.725 177.570 176.870 -0.042 0.000 1.004 965 L CA -0.952 53.845 54.840 -0.072 0.000 0.820 965 L CB 1.688 43.705 42.059 -0.070 0.000 1.247 965 L HN 0.411 nan 8.230 nan 0.000 0.416 966 A N 2.793 125.591 122.820 -0.036 0.000 2.251 966 A HA 0.232 4.554 4.320 0.003 0.000 0.278 966 A C 1.054 178.625 177.584 -0.022 0.000 1.206 966 A CA -0.028 51.996 52.037 -0.023 0.000 0.822 966 A CB 0.329 19.318 19.000 -0.019 0.000 1.187 966 A HN 0.883 nan 8.150 nan 0.000 0.504 967 E N -0.270 119.921 120.200 -0.016 0.000 2.021 967 E HA -0.199 4.152 4.350 0.003 0.000 0.200 967 E C 1.057 177.648 176.600 -0.017 0.000 1.015 967 E CA 2.088 58.480 56.400 -0.013 0.000 0.824 967 E CB -0.090 29.605 29.700 -0.009 0.000 0.762 967 E HN 0.752 nan 8.360 nan 0.000 0.454 968 E N 0.369 120.555 120.200 -0.024 0.000 2.394 968 E HA 0.065 4.417 4.350 0.003 0.000 0.191 968 E C -0.586 175.982 176.600 -0.054 0.000 1.044 968 E CA -0.149 56.230 56.400 -0.035 0.000 0.939 968 E CB 0.353 30.030 29.700 -0.037 0.000 1.089 968 E HN 0.248 nan 8.360 nan 0.000 0.456 969 E N 0.022 120.195 120.200 -0.045 0.000 2.283 969 E HA 0.533 4.885 4.350 0.003 0.000 0.267 969 E C 0.025 176.597 176.600 -0.047 0.000 1.045 969 E CA -0.511 55.857 56.400 -0.054 0.000 0.884 969 E CB 1.611 31.280 29.700 -0.052 0.000 1.106 969 E HN 0.141 nan 8.360 nan 0.000 0.408 970 G N 1.019 109.789 108.800 -0.049 0.000 2.703 970 G HA2 0.374 4.336 3.960 0.003 0.000 0.294 970 G HA3 0.374 4.336 3.960 0.003 0.000 0.294 970 G C -1.181 173.712 174.900 -0.012 0.000 1.451 970 G CA -0.841 44.255 45.100 -0.007 0.000 0.869 970 G HN 0.304 nan 8.290 nan 0.000 0.516 971 L N 0.572 121.808 121.223 0.023 0.000 2.436 971 L HA 0.503 4.845 4.340 0.003 0.000 0.265 971 L C 1.319 178.189 176.870 -0.000 0.000 1.168 971 L CA -0.209 54.623 54.840 -0.013 0.000 0.815 971 L CB 1.680 43.745 42.059 0.010 0.000 1.109 971 L HN 0.756 nan 8.230 nan 0.000 0.462 972 A N 1.019 123.680 122.820 -0.265 0.000 2.456 972 A HA 0.295 4.617 4.320 0.003 0.000 0.237 972 A C 0.488 177.324 177.584 -1.246 0.000 1.217 972 A CA 0.411 52.019 52.037 -0.715 0.000 0.962 972 A CB 0.340 19.120 19.000 -0.367 0.000 1.079 972 A HN 0.709 nan 8.150 nan 0.000 0.536 973 S N -1.205 114.135 115.700 -0.600 0.000 2.720 973 S HA 0.701 5.173 4.470 0.003 0.000 0.287 973 S C -0.406 174.160 174.600 -0.056 0.000 1.168 973 S CA -0.795 57.197 58.200 -0.345 0.000 0.832 973 S CB 1.099 64.190 63.200 -0.181 0.000 1.166 973 S HN 0.320 nan 8.310 nan 0.000 0.493 974 R N -0.186 120.331 120.500 0.027 0.000 2.738 974 R HA 0.400 4.742 4.340 0.003 0.000 0.275 974 R C 0.046 176.360 176.300 0.024 0.000 1.121 974 R CA -0.642 55.483 56.100 0.041 0.000 1.207 974 R CB 0.127 30.455 30.300 0.046 0.000 1.141 974 R HN 0.557 nan 8.270 nan 0.000 0.571 975 I N 2.246 122.826 120.570 0.016 0.000 2.692 975 I HA -0.005 4.167 4.170 0.003 0.000 0.284 975 I C 0.476 176.656 176.117 0.105 0.000 1.159 975 I CA 0.569 61.893 61.300 0.039 0.000 1.423 975 I CB 0.031 37.975 38.000 -0.094 0.000 1.380 975 I HN 0.422 nan 8.210 nan 0.000 0.580 976 I N 5.036 125.725 120.570 0.197 0.000 2.382 976 I HA 0.435 4.607 4.170 0.003 0.000 0.286 976 I C 0.068 176.344 176.117 0.266 0.000 1.002 976 I CA -0.392 61.031 61.300 0.205 0.000 1.135 976 I CB 1.630 39.742 38.000 0.186 0.000 1.288 976 I HN 0.640 nan 8.210 nan 0.000 0.448 977 A N 8.063 131.008 122.820 0.209 0.000 2.267 977 A HA 0.799 5.121 4.320 0.003 0.000 0.315 977 A C -0.768 176.834 177.584 0.030 0.000 1.297 977 A CA -0.405 51.733 52.037 0.168 0.000 0.865 977 A CB 0.492 19.627 19.000 0.224 0.000 1.165 977 A HN 0.687 nan 8.150 nan 0.000 0.513 978 L N 2.789 123.952 121.223 -0.100 0.000 2.307 978 L HA 0.686 5.028 4.340 0.003 0.000 0.284 978 L C 0.804 177.527 176.870 -0.245 0.000 1.023 978 L CA -0.292 54.326 54.840 -0.369 0.000 0.810 978 L CB 2.054 43.532 42.059 -0.968 0.000 1.231 978 L HN 0.777 nan 8.230 nan 0.000 0.423 979 G N 2.635 111.382 108.800 -0.089 0.000 2.511 979 G HA2 0.723 4.685 3.960 0.003 0.000 0.318 979 G HA3 0.723 4.685 3.960 0.003 0.000 0.318 979 G C -2.965 172.072 174.900 0.229 0.000 1.210 979 G CA -1.544 43.610 45.100 0.089 0.000 0.969 979 G HN 0.257 nan 8.290 nan 0.000 0.484 980 P HA 0.237 nan 4.420 nan 0.000 0.276 980 P C 0.261 177.627 177.300 0.109 0.000 1.230 980 P CA -0.153 62.990 63.100 0.071 0.000 0.776 980 P CB 0.656 32.353 31.700 -0.005 0.000 0.888 981 T N 2.388 116.966 114.554 0.040 0.000 2.867 981 T HA 0.201 4.553 4.350 0.003 0.000 0.290 981 T C 1.512 176.204 174.700 -0.014 0.000 1.025 981 T CA 1.551 63.650 62.100 -0.002 0.000 1.146 981 T CB -0.560 68.257 68.868 -0.085 0.000 1.024 981 T HN 0.867 nan 8.240 nan 0.000 0.519 982 G N 1.829 110.622 108.800 -0.011 0.000 2.258 982 G HA2 -0.097 3.865 3.960 0.003 0.000 0.233 982 G HA3 -0.097 3.865 3.960 0.003 0.000 0.233 982 G C 0.390 175.239 174.900 -0.085 0.000 1.006 982 G CA -0.041 45.028 45.100 -0.053 0.000 0.620 982 G HN 1.398 nan 8.290 nan 0.000 0.511 983 A N 1.036 123.791 122.820 -0.109 0.000 2.580 983 A HA 0.450 4.772 4.320 0.003 0.000 0.244 983 A C 0.631 177.990 177.584 -0.375 0.000 1.045 983 A CA 0.870 52.723 52.037 -0.307 0.000 0.761 983 A CB 0.128 18.858 19.000 -0.450 0.000 0.962 983 A HN 0.491 nan 8.150 nan 0.000 0.512 984 Q N 1.669 121.244 119.800 -0.375 0.000 2.271 984 Q HA 0.531 4.873 4.340 0.003 0.000 0.258 984 Q C -1.232 174.524 176.000 -0.407 0.000 0.936 984 Q CA -0.020 55.625 55.803 -0.262 0.000 0.909 984 Q CB 1.570 30.216 28.738 -0.153 0.000 1.253 984 Q HN 0.636 nan 8.270 nan 0.000 0.440 985 F N 0.752 120.597 119.950 -0.176 0.000 2.440 985 F HA 0.246 4.775 4.527 0.003 0.000 0.328 985 F C 1.497 177.241 175.800 -0.092 0.000 1.070 985 F CA -0.672 57.241 58.000 -0.144 0.000 1.011 985 F CB 0.957 39.860 39.000 -0.162 0.000 1.226 985 F HN 0.411 nan 8.300 nan 0.000 0.491 986 L N 0.441 121.741 121.223 0.128 0.000 2.291 986 L HA -0.002 4.340 4.340 0.003 0.000 0.214 986 L C 0.866 177.763 176.870 0.045 0.000 1.120 986 L CA 0.724 55.596 54.840 0.053 0.000 0.799 986 L CB -0.478 41.601 42.059 0.033 0.000 0.925 986 L HN 0.700 nan 8.230 nan 0.000 0.446 987 S N -2.351 113.388 115.700 0.065 0.000 2.903 987 S HA 0.633 5.105 4.470 0.003 0.000 0.314 987 S C -2.876 171.724 174.600 -0.000 0.000 1.177 987 S CA -1.283 56.925 58.200 0.014 0.000 0.859 987 S CB 1.471 64.665 63.200 -0.010 0.000 1.265 987 S HN -0.302 nan 8.310 nan 0.000 0.584 988 P HA 0.558 nan 4.420 nan 0.000 0.287 988 P C -0.913 176.312 177.300 -0.124 0.000 1.270 988 P CA -0.627 62.442 63.100 -0.051 0.000 0.844 988 P CB 1.227 32.917 31.700 -0.017 0.000 1.068 989 V N -0.772 119.028 119.914 -0.190 0.000 2.919 989 V HA 0.632 4.753 4.120 0.003 0.000 0.316 989 V C -0.510 175.546 176.094 -0.064 0.000 1.077 989 V CA -0.970 61.190 62.300 -0.233 0.000 0.977 989 V CB 1.757 33.239 31.823 -0.568 0.000 1.039 989 V HN 0.283 nan 8.190 nan 0.000 0.441 990 I N 2.692 123.241 120.570 -0.034 0.000 2.362 990 I HA 0.592 4.764 4.170 0.003 0.000 0.289 990 I C -0.832 175.297 176.117 0.020 0.000 0.994 990 I CA -0.790 60.513 61.300 0.005 0.000 1.158 990 I CB 1.860 39.867 38.000 0.011 0.000 1.315 990 I HN 0.424 nan 8.210 nan 0.000 0.451 991 V N 5.881 125.795 119.914 -0.000 0.000 2.487 991 V HA 0.342 4.464 4.120 0.003 0.000 0.298 991 V C -0.311 175.765 176.094 -0.030 0.000 1.028 991 V CA -0.680 61.617 62.300 -0.006 0.000 0.860 991 V CB 1.868 33.663 31.823 -0.046 0.000 0.991 991 V HN 0.682 nan 8.190 nan 0.000 0.427 992 E N 4.974 125.176 120.200 0.005 0.000 2.133 992 E HA 0.549 4.901 4.350 0.003 0.000 0.274 992 E C -1.205 175.399 176.600 0.007 0.000 0.930 992 E CA -0.654 55.747 56.400 0.002 0.000 0.770 992 E CB 2.012 31.721 29.700 0.015 0.000 1.104 992 E HN 0.395 nan 8.360 nan 0.000 0.403 993 I N 4.508 125.075 120.570 -0.006 0.000 2.389 993 I HA 0.325 4.497 4.170 0.003 0.000 0.288 993 I C -2.421 173.708 176.117 0.020 0.000 0.999 993 I CA -3.019 58.279 61.300 -0.003 0.000 1.129 993 I CB 1.128 39.108 38.000 -0.034 0.000 1.288 993 I HN 0.187 nan 8.210 nan 0.000 0.444 994 P HA 0.302 nan 4.420 nan 0.000 0.279 994 P C -1.094 176.182 177.300 -0.041 0.000 1.239 994 P CA 0.158 63.233 63.100 -0.041 0.000 0.789 994 P CB 0.525 32.189 31.700 -0.060 0.000 0.933 995 H N -0.054 118.949 119.070 -0.112 0.000 2.907 995 H HA 0.731 5.289 4.556 0.003 0.000 0.361 995 H C -0.973 174.278 175.328 -0.128 0.000 1.194 995 H CA -1.190 54.709 56.048 -0.249 0.000 1.152 995 H CB 0.665 30.270 29.762 -0.263 0.000 1.867 995 H HN 0.247 nan 8.280 nan 0.000 0.561 996 F N -0.291 119.710 119.950 0.084 0.000 2.425 996 F HA 0.799 5.327 4.527 0.003 0.000 0.331 996 F C 0.604 176.481 175.800 0.129 0.000 1.085 996 F CA -1.266 56.751 58.000 0.028 0.000 1.028 996 F CB 0.672 39.684 39.000 0.019 0.000 1.177 996 F HN 0.850 nan 8.300 nan 0.000 0.487 997 A N 1.727 124.714 122.820 0.277 0.000 2.587 997 A HA 0.320 4.642 4.320 0.003 0.000 0.233 997 A C 0.479 178.221 177.584 0.264 0.000 1.049 997 A CA 0.125 52.289 52.037 0.211 0.000 0.754 997 A CB -0.638 18.442 19.000 0.132 0.000 0.977 997 A HN 1.013 nan 8.150 nan 0.000 0.509 998 S N 1.343 117.158 115.700 0.192 0.000 2.565 998 S HA 0.545 5.016 4.470 0.003 0.000 0.274 998 S C -0.350 174.340 174.600 0.150 0.000 1.309 998 S CA -0.079 58.202 58.200 0.135 0.000 1.043 998 S CB 0.477 63.711 63.200 0.057 0.000 0.939 998 S HN 1.360 nan 8.310 nan 0.000 0.504 999 H N -0.597 118.513 119.070 0.067 0.000 2.782 999 H HA 0.814 5.372 4.556 0.003 0.000 0.347 999 H C -0.066 175.281 175.328 0.031 0.000 1.038 999 H CA -0.266 55.810 56.048 0.046 0.000 1.255 999 H CB 1.140 30.929 29.762 0.046 0.000 1.623 999 H HN 1.112 nan 8.280 nan 0.000 0.525 1000 G N 1.584 110.383 108.800 -0.000 0.000 2.343 1000 G HA2 0.207 4.169 3.960 0.003 0.000 0.289 1000 G HA3 0.207 4.169 3.960 0.003 0.000 0.289 1000 G C -1.526 173.371 174.900 -0.005 0.000 1.295 1000 G CA -1.078 43.999 45.100 -0.038 0.000 0.869 1000 G HN 0.753 nan 8.290 nan 0.000 0.522 1001 R N 0.589 121.082 120.500 -0.012 0.000 2.484 1001 R HA 0.541 4.883 4.340 0.003 0.000 0.293 1001 R C 1.166 177.460 176.300 -0.010 0.000 1.023 1001 R CA 2.029 58.126 56.100 -0.004 0.000 1.037 1001 R CB -0.041 30.256 30.300 -0.005 0.000 0.951 1001 R HN 2.614 nan 8.270 nan 0.000 0.418 1002 G N 3.142 111.941 108.800 -0.002 0.000 2.645 1002 G HA2 -0.292 3.669 3.960 0.003 0.000 0.239 1002 G HA3 -0.292 3.669 3.960 0.003 0.000 0.239 1002 G C -0.809 174.089 174.900 -0.004 0.000 1.331 1002 G CA -0.056 45.042 45.100 -0.003 0.000 0.890 1002 G HN 0.883 nan 8.290 nan 0.000 0.572 1003 D N 0.587 120.984 120.400 -0.005 0.000 2.378 1003 D HA 0.385 5.027 4.640 0.003 0.000 0.238 1003 D C 0.579 176.870 176.300 -0.016 0.000 1.180 1003 D CA 0.238 54.235 54.000 -0.006 0.000 0.895 1003 D CB 0.305 41.102 40.800 -0.006 0.000 1.192 1003 D HN 0.414 nan 8.370 nan 0.000 0.438 1004 R N 1.640 122.129 120.500 -0.018 0.000 2.807 1004 R HA 0.325 4.667 4.340 0.003 0.000 0.276 1004 R C -0.380 175.898 176.300 -0.037 0.000 0.979 1004 R CA -0.732 55.347 56.100 -0.033 0.000 0.928 1004 R CB 1.249 31.522 30.300 -0.045 0.000 1.191 1004 R HN 0.511 nan 8.270 nan 0.000 0.471 1005 E N 2.230 122.402 120.200 -0.047 0.000 2.166 1005 E HA 0.322 4.674 4.350 0.003 0.000 0.275 1005 E C -0.726 175.828 176.600 -0.076 0.000 0.941 1005 E CA -0.576 55.794 56.400 -0.050 0.000 0.784 1005 E CB 1.153 30.831 29.700 -0.038 0.000 1.115 1005 E HN 0.346 nan 8.360 nan 0.000 0.399 1006 L N 4.226 125.390 121.223 -0.098 0.000 2.292 1006 L HA 0.405 4.747 4.340 0.003 0.000 0.284 1006 L C -0.705 176.109 176.870 -0.093 0.000 1.065 1006 L CA -0.674 54.077 54.840 -0.147 0.000 0.806 1006 L CB 1.391 43.303 42.059 -0.245 0.000 1.175 1006 L HN 0.310 nan 8.230 nan 0.000 0.431 1007 V N 4.034 123.902 119.914 -0.077 0.000 2.686 1007 V HA 0.371 4.493 4.120 0.003 0.000 0.306 1007 V C -0.158 175.941 176.094 0.008 0.000 1.065 1007 V CA -0.702 61.587 62.300 -0.018 0.000 0.894 1007 V CB 2.424 34.246 31.823 -0.001 0.000 1.004 1007 V HN 0.378 nan 8.190 nan 0.000 0.424 1008 V N 5.989 125.944 119.914 0.069 0.000 2.509 1008 V HA 0.526 4.648 4.120 0.003 0.000 0.284 1008 V C -0.136 176.098 176.094 0.233 0.000 1.047 1008 V CA -0.380 61.995 62.300 0.124 0.000 0.952 1008 V CB 1.484 33.380 31.823 0.123 0.000 0.988 1008 V HN 0.612 nan 8.190 nan 0.000 0.469 1009 L N 5.707 127.108 121.223 0.296 0.000 2.381 1009 L HA 0.781 5.123 4.340 0.003 0.000 0.268 1009 L C -0.208 176.988 176.870 0.544 0.000 0.997 1009 L CA -0.795 54.284 54.840 0.398 0.000 0.818 1009 L CB 2.220 44.493 42.059 0.357 0.000 1.310 1009 L HN 0.768 nan 8.230 nan 0.000 0.416 1010 R N 0.634 121.374 120.500 0.400 0.000 2.771 1010 R HA 0.747 5.089 4.340 0.003 0.000 0.274 1010 R C -1.221 174.949 176.300 -0.216 0.000 0.987 1010 R CA -0.738 55.381 56.100 0.031 0.000 0.908 1010 R CB 2.084 32.253 30.300 -0.219 0.000 1.213 1010 R HN 0.460 nan 8.270 nan 0.000 0.468 1011 S N 0.504 115.863 115.700 -0.568 0.000 2.756 1011 S HA 0.150 4.622 4.470 0.003 0.000 0.303 1011 S C 0.357 174.664 174.600 -0.489 0.000 1.135 1011 S CA -0.698 57.079 58.200 -0.704 0.000 1.066 1011 S CB 1.407 63.795 63.200 -1.353 0.000 1.008 1011 S HN 0.710 nan 8.310 nan 0.000 0.482 1012 E N 3.326 123.325 120.200 -0.335 0.000 2.085 1012 E HA -0.138 4.214 4.350 0.003 0.000 0.194 1012 E C 1.050 177.483 176.600 -0.279 0.000 0.994 1012 E CA 1.330 57.574 56.400 -0.260 0.000 0.801 1012 E CB -0.107 29.493 29.700 -0.166 0.000 0.743 1012 E HN 0.871 nan 8.360 nan 0.000 0.453 1013 N N -1.986 116.546 118.700 -0.280 0.000 2.143 1013 N HA 0.098 4.840 4.740 0.003 0.000 0.229 1013 N C 1.026 176.395 175.510 -0.236 0.000 1.294 1013 N CA 0.726 53.632 53.050 -0.239 0.000 0.883 1013 N CB 1.032 39.428 38.487 -0.153 0.000 1.148 1013 N HN 0.158 nan 8.380 nan 0.000 0.511 1014 G N 0.397 109.017 108.800 -0.300 0.000 2.195 1014 G HA2 -0.349 3.613 3.960 0.003 0.000 0.246 1014 G HA3 -0.349 3.613 3.960 0.003 0.000 0.246 1014 G C 0.844 175.711 174.900 -0.056 0.000 0.984 1014 G CA 0.811 45.836 45.100 -0.124 0.000 0.633 1014 G HN 0.825 nan 8.290 nan 0.000 0.525 1015 S N -1.500 114.132 115.700 -0.112 0.000 2.514 1015 S HA 0.611 5.083 4.470 0.003 0.000 0.223 1015 S C 0.591 175.186 174.600 -0.008 0.000 1.046 1015 S CA 0.871 59.061 58.200 -0.016 0.000 0.914 1015 S CB 0.841 64.036 63.200 -0.008 0.000 0.807 1015 S HN 0.947 nan 8.310 nan 0.000 0.497 1016 V N 1.666 121.501 119.914 -0.131 0.000 2.656 1016 V HA 0.541 4.663 4.120 0.003 0.000 0.307 1016 V C -1.657 174.324 176.094 -0.189 0.000 1.051 1016 V CA -0.872 61.401 62.300 -0.045 0.000 0.893 1016 V CB 1.547 33.357 31.823 -0.022 0.000 0.999 1016 V HN 0.540 nan 8.190 nan 0.000 0.426 1017 W N 4.380 125.704 121.300 0.039 0.000 2.587 1017 W HA 0.738 5.399 4.660 0.002 0.000 0.324 1017 W C 0.047 176.593 176.519 0.045 0.000 1.040 1017 W CA -0.530 56.843 57.345 0.046 0.000 1.222 1017 W CB 1.648 31.137 29.460 0.048 0.000 1.381 1017 W HN 0.559 nan 8.180 nan 0.000 0.483 1018 K N 0.773 121.328 120.400 0.258 0.000 2.433 1018 K HA 0.620 4.942 4.320 0.003 0.000 0.252 1018 K C -0.963 175.768 176.600 0.218 0.000 1.015 1018 K CA -1.017 55.382 56.287 0.188 0.000 0.860 1018 K CB 2.216 34.783 32.500 0.112 0.000 1.359 1018 K HN 0.420 nan 8.250 nan 0.000 0.452 1019 E N 1.087 121.391 120.200 0.173 0.000 2.343 1019 E HA 0.039 4.391 4.350 0.003 0.000 0.269 1019 E C -1.173 175.562 176.600 0.225 0.000 1.047 1019 E CA -0.588 55.923 56.400 0.185 0.000 0.874 1019 E CB 0.707 30.477 29.700 0.118 0.000 1.033 1019 E HN 0.571 nan 8.360 nan 0.000 0.409 1020 H N 4.258 123.424 119.070 0.159 0.000 2.637 1020 H HA 0.541 5.099 4.556 0.003 0.000 0.363 1020 H C -1.013 174.387 175.328 0.121 0.000 1.131 1020 H CA -0.604 55.550 56.048 0.177 0.000 1.183 1020 H CB 0.959 30.915 29.762 0.324 0.000 1.637 1020 H HN 0.642 nan 8.280 nan 0.000 0.531 1021 R N 2.254 122.555 120.500 -0.331 0.000 2.716 1021 R HA 0.443 4.785 4.340 0.003 0.000 0.271 1021 R C -1.304 174.829 176.300 -0.279 0.000 1.028 1021 R CA -0.955 55.040 56.100 -0.175 0.000 0.883 1021 R CB 1.977 32.252 30.300 -0.040 0.000 1.250 1021 R HN 0.616 nan 8.270 nan 0.000 0.465 1026 E N -1.259 118.769 120.200 -0.287 0.000 3.269 1026 E HA 0.104 4.456 4.350 0.003 0.000 0.272 1026 E C 1.882 178.404 176.600 -0.131 0.000 1.191 1026 E CA 0.450 56.750 56.400 -0.166 0.000 1.940 1026 E CB 0.174 29.776 29.700 -0.163 0.000 2.232 1026 E HN 0.428 nan 8.360 nan 0.000 0.979 1027 S N -0.256 115.324 115.700 -0.201 0.000 2.489 1027 S HA -0.069 4.403 4.470 0.003 0.000 0.228 1027 S C 1.347 175.978 174.600 0.052 0.000 0.995 1027 S CA 0.636 58.789 58.200 -0.079 0.000 0.934 1027 S CB -0.182 62.971 63.200 -0.079 0.000 0.771 1027 S HN 0.239 nan 8.310 nan 0.000 0.522 1028 Y N 2.276 122.576 120.300 0.001 0.000 2.256 1028 Y HA -0.046 4.506 4.550 0.003 0.000 0.288 1028 Y C 2.098 177.999 175.900 0.002 0.000 1.155 1028 Y CA 0.051 58.151 58.100 0.002 0.000 1.203 1028 Y CB -1.104 37.357 38.460 0.002 0.000 0.980 1028 Y HN 0.253 nan 8.280 nan 0.000 0.530 1029 L N -0.200 121.112 121.223 0.148 0.000 1.991 1029 L HA -0.345 3.997 4.340 0.003 0.000 0.221 1029 L C 2.287 179.197 176.870 0.066 0.000 1.079 1029 L CA 2.173 57.064 54.840 0.085 0.000 0.778 1029 L CB -0.788 41.298 42.059 0.046 0.000 0.893 1029 L HN 0.133 nan 8.230 nan 0.000 0.437 1030 D N -0.838 119.596 120.400 0.057 0.000 2.158 1030 D HA -0.229 4.413 4.640 0.003 0.000 0.197 1030 D C 2.182 178.508 176.300 0.044 0.000 0.995 1030 D CA 1.274 55.299 54.000 0.043 0.000 0.846 1030 D CB 0.071 40.893 40.800 0.036 0.000 0.941 1030 D HN 0.288 nan 8.370 nan 0.000 0.456 1031 Q N -0.205 119.631 119.800 0.060 0.000 1.965 1031 Q HA -0.095 4.247 4.340 0.003 0.000 0.200 1031 Q C 2.477 178.492 176.000 0.024 0.000 0.981 1031 Q CA 1.836 57.664 55.803 0.042 0.000 0.834 1031 Q CB -0.204 28.565 28.738 0.052 0.000 0.900 1031 Q HN 0.520 nan 8.270 nan 0.000 0.426 1032 I N -1.480 119.107 120.570 0.029 0.000 2.423 1032 I HA -0.222 3.950 4.170 0.003 0.000 0.254 1032 I C 1.746 177.868 176.117 0.007 0.000 1.151 1032 I CA 1.064 62.368 61.300 0.007 0.000 1.421 1032 I CB -0.501 37.504 38.000 0.008 0.000 1.079 1032 I HN 0.184 nan 8.210 nan 0.000 0.431 1033 L N 1.424 122.658 121.223 0.018 0.000 2.353 1033 L HA -0.110 4.232 4.340 0.003 0.000 0.220 1033 L C 0.684 177.562 176.870 0.013 0.000 1.133 1033 L CA 0.646 55.495 54.840 0.015 0.000 0.798 1033 L CB -1.004 41.067 42.059 0.020 0.000 0.922 1033 L HN 0.424 nan 8.230 nan 0.000 0.445 1034 N N 0.789 119.496 118.700 0.012 0.000 2.701 1034 N HA -0.241 4.500 4.740 0.003 0.000 0.250 1034 N C 1.050 176.568 175.510 0.013 0.000 1.046 1034 N CA 1.072 54.128 53.050 0.011 0.000 0.733 1034 N CB -1.187 37.306 38.487 0.009 0.000 0.973 1034 N HN 0.655 nan 8.380 nan 0.000 0.541 1035 G N -0.961 107.847 108.800 0.014 0.000 2.176 1035 G HA2 -0.346 3.616 3.960 0.003 0.000 0.232 1035 G HA3 -0.346 3.616 3.960 0.003 0.000 0.232 1035 G C 0.185 175.094 174.900 0.015 0.000 0.986 1035 G CA 0.333 45.441 45.100 0.014 0.000 0.643 1035 G HN 0.492 nan 8.290 nan 0.000 0.522 1036 M N 1.828 121.437 119.600 0.016 0.000 2.260 1036 M HA 0.251 4.733 4.480 0.003 0.000 0.348 1036 M C 0.022 176.331 176.300 0.016 0.000 1.342 1036 M CA 0.247 55.557 55.300 0.018 0.000 1.040 1036 M CB 0.339 32.950 32.600 0.019 0.000 1.810 1036 M HN 0.054 nan 8.290 nan 0.000 0.453 1037 D N 5.200 125.609 120.400 0.015 0.000 2.688 1037 D HA 0.086 4.728 4.640 0.003 0.000 0.228 1037 D C -0.862 175.445 176.300 0.012 0.000 1.116 1037 D CA 0.418 54.425 54.000 0.013 0.000 1.023 1037 D CB 0.036 40.843 40.800 0.012 0.000 1.100 1037 D HN 0.501 nan 8.370 nan 0.000 0.487 1038 E N 0.622 120.829 120.200 0.013 0.000 2.248 1038 E HA 0.209 4.561 4.350 0.003 0.000 0.267 1038 E C -0.396 176.210 176.600 0.011 0.000 0.877 1038 E CA -0.473 55.934 56.400 0.011 0.000 0.759 1038 E CB 1.594 31.302 29.700 0.013 0.000 1.182 1038 E HN 0.245 nan 8.360 nan 0.000 0.418 1039 E N 3.071 123.277 120.200 0.009 0.000 2.069 1039 E HA 0.223 4.575 4.350 0.003 0.000 0.254 1039 E C -0.030 176.575 176.600 0.008 0.000 1.088 1039 E CA -0.230 56.175 56.400 0.008 0.000 1.017 1039 E CB 0.446 30.149 29.700 0.006 0.000 1.226 1039 E HN 0.251 nan 8.360 nan 0.000 0.458 1040 L N 1.511 122.741 121.223 0.010 0.000 2.485 1040 L HA 0.059 4.401 4.340 0.003 0.000 0.275 1040 L C 1.193 178.068 176.870 0.009 0.000 1.207 1040 L CA -0.002 54.845 54.840 0.011 0.000 0.855 1040 L CB 0.311 42.379 42.059 0.015 0.000 1.114 1040 L HN 0.453 nan 8.230 nan 0.000 0.485 1041 G N 1.560 110.364 108.800 0.008 0.000 2.569 1041 G HA2 0.281 4.242 3.960 0.003 0.000 0.249 1041 G HA3 0.281 4.242 3.960 0.003 0.000 0.249 1041 G C -0.010 174.893 174.900 0.006 0.000 1.216 1041 G CA -0.482 44.622 45.100 0.006 0.000 0.845 1041 G HN 0.709 nan 8.290 nan 0.000 0.568 1042 S N 0.813 116.515 115.700 0.004 0.000 2.564 1042 S HA 0.047 4.519 4.470 0.003 0.000 0.278 1042 S C 1.417 176.019 174.600 0.003 0.000 1.333 1042 S CA -0.691 57.510 58.200 0.002 0.000 1.048 1042 S CB 1.493 64.693 63.200 0.000 0.000 0.900 1042 S HN 0.503 nan 8.310 nan 0.000 0.505 1043 L N 1.475 122.698 121.223 -0.000 0.000 2.081 1043 L HA -0.134 4.208 4.340 0.003 0.000 0.212 1043 L C 2.543 179.417 176.870 0.007 0.000 1.080 1043 L CA 1.859 56.700 54.840 0.002 0.000 0.754 1043 L CB -0.622 41.433 42.059 -0.006 0.000 0.893 1043 L HN 0.778 nan 8.230 nan 0.000 0.433 1044 E N -0.591 119.611 120.200 0.004 0.000 2.072 1044 E HA -0.278 4.074 4.350 0.003 0.000 0.191 1044 E C 2.064 178.670 176.600 0.009 0.000 0.985 1044 E CA 1.329 57.732 56.400 0.006 0.000 0.801 1044 E CB -0.082 29.620 29.700 0.003 0.000 0.750 1044 E HN 0.651 nan 8.360 nan 0.000 0.452 1045 E N 0.294 120.498 120.200 0.007 0.000 2.153 1045 E HA -0.173 4.179 4.350 0.003 0.000 0.194 1045 E C 2.025 178.631 176.600 0.009 0.000 0.988 1045 E CA 0.393 56.797 56.400 0.006 0.000 0.811 1045 E CB 0.121 29.823 29.700 0.003 0.000 0.746 1045 E HN 0.034 nan 8.360 nan 0.000 0.466 1046 L N 1.357 122.589 121.223 0.014 0.000 2.056 1046 L HA -0.139 4.203 4.340 0.003 0.000 0.207 1046 L C 2.285 179.179 176.870 0.040 0.000 1.078 1046 L CA 1.647 56.501 54.840 0.024 0.000 0.749 1046 L CB -0.493 41.583 42.059 0.029 0.000 0.901 1046 L HN 0.156 nan 8.230 nan 0.000 0.433 1047 E N -0.561 119.666 120.200 0.045 0.000 2.153 1047 E HA -0.279 4.073 4.350 0.003 0.000 0.194 1047 E C 2.165 178.790 176.600 0.042 0.000 0.988 1047 E CA 1.056 57.494 56.400 0.064 0.000 0.811 1047 E CB 0.133 29.860 29.700 0.045 0.000 0.746 1047 E HN 0.379 nan 8.360 nan 0.000 0.466 1048 K N 0.869 121.280 120.400 0.019 0.000 2.001 1048 K HA -0.125 4.197 4.320 0.003 0.000 0.208 1048 K C 1.728 178.321 176.600 -0.012 0.000 1.048 1048 K CA 1.263 57.553 56.287 0.005 0.000 0.932 1048 K CB 0.112 32.614 32.500 0.003 0.000 0.715 1048 K HN -0.108 nan 8.250 nan 0.000 0.437 1049 K N 0.573 120.962 120.400 -0.019 0.000 2.525 1049 K HA 0.058 4.380 4.320 0.003 0.000 0.192 1049 K C -0.466 176.078 176.600 -0.094 0.000 1.029 1049 K CA 0.149 56.412 56.287 -0.040 0.000 1.029 1049 K CB 0.091 32.575 32.500 -0.026 0.000 0.814 1049 K HN 0.170 nan 8.250 nan 0.000 0.503 1050 R N 0.314 120.748 120.500 -0.110 0.000 3.084 1050 R HA -0.142 4.200 4.340 0.003 0.000 0.258 1050 R C -1.306 174.780 176.300 -0.357 0.000 0.914 1050 R CA 0.072 55.970 56.100 -0.337 0.000 0.646 1050 R CB -2.054 27.881 30.300 -0.608 0.000 1.330 1050 R HN -0.043 nan 8.270 nan 0.000 0.465 1051 V N 1.009 120.937 119.914 0.023 0.000 2.709 1051 V HA 0.362 4.484 4.120 0.003 0.000 0.308 1051 V C 0.477 176.672 176.094 0.168 0.000 1.062 1051 V CA -0.789 61.576 62.300 0.109 0.000 0.901 1051 V CB 2.443 34.283 31.823 0.028 0.000 1.003 1051 V HN 0.466 nan 8.190 nan 0.000 0.425 1052 C N 3.896 123.276 119.300 0.134 0.000 2.341 1052 C HA 0.572 5.034 4.460 0.003 0.000 0.338 1052 C C 0.479 175.463 174.990 -0.010 0.000 1.257 1052 C CA -0.558 58.472 59.018 0.020 0.000 1.883 1052 C CB 0.840 28.548 27.740 -0.053 0.000 2.334 1052 C HN 0.895 nan 8.230 nan 0.000 0.524 1053 R N 3.328 123.819 120.500 -0.014 0.000 2.229 1053 R HA 0.625 4.966 4.340 0.003 0.000 0.332 1053 R C -1.134 175.148 176.300 -0.029 0.000 0.989 1053 R CA -0.257 55.833 56.100 -0.016 0.000 0.842 1053 R CB 0.391 30.694 30.300 0.005 0.000 1.119 1053 R HN 0.730 nan 8.270 nan 0.000 0.456 1054 I N 6.268 126.789 120.570 -0.082 0.000 2.354 1054 I HA 0.310 4.482 4.170 0.003 0.000 0.292 1054 I C -0.127 175.980 176.117 -0.018 0.000 0.989 1054 I CA -0.657 60.567 61.300 -0.126 0.000 1.188 1054 I CB 1.708 39.411 38.000 -0.495 0.000 1.342 1054 I HN 0.509 nan 8.210 nan 0.000 0.457 1055 I N 5.522 126.175 120.570 0.139 0.000 2.362 1055 I HA 0.364 4.536 4.170 0.003 0.000 0.289 1055 I C -0.107 176.172 176.117 0.270 0.000 0.994 1055 I CA -0.126 61.263 61.300 0.148 0.000 1.158 1055 I CB 1.951 40.032 38.000 0.136 0.000 1.315 1055 I HN 0.483 nan 8.210 nan 0.000 0.451 1056 T N 2.260 116.945 114.554 0.219 0.000 2.900 1056 T HA 0.282 4.634 4.350 0.003 0.000 0.303 1056 T C 0.524 175.318 174.700 0.157 0.000 1.142 1056 T CA -0.303 61.986 62.100 0.315 0.000 1.007 1056 T CB 1.653 70.811 68.868 0.484 0.000 1.156 1056 T HN 0.734 nan 8.240 nan 0.000 0.490 1057 T N -0.205 114.448 114.554 0.164 0.000 3.069 1057 T HA 0.334 4.686 4.350 0.003 0.000 0.252 1057 T C -0.078 174.738 174.700 0.193 0.000 1.053 1057 T CA 0.266 62.439 62.100 0.121 0.000 0.964 1057 T CB -0.158 68.761 68.868 0.085 0.000 1.005 1057 T HN 0.726 nan 8.240 nan 0.000 0.532 1058 D N 0.108 120.628 120.400 0.200 0.000 2.609 1058 D HA 0.373 5.015 4.640 0.003 0.000 0.239 1058 D C -1.523 174.940 176.300 0.272 0.000 1.229 1058 D CA -1.069 53.012 54.000 0.135 0.000 0.808 1058 D CB 0.251 41.088 40.800 0.061 0.000 1.448 1058 D HN -0.049 nan 8.370 nan 0.000 0.433 1059 F N 0.908 120.955 119.950 0.162 0.000 2.405 1059 F HA 0.461 4.989 4.527 0.003 0.000 0.355 1059 F C -1.910 173.830 175.800 -0.099 0.000 1.121 1059 F CA -2.403 55.647 58.000 0.083 0.000 1.112 1059 F CB 1.143 40.212 39.000 0.115 0.000 1.126 1059 F HN 0.034 nan 8.300 nan 0.000 0.481 1060 P HA 0.128 nan 4.420 nan 0.000 0.280 1060 P C 0.992 178.116 177.300 -0.293 0.000 1.272 1060 P CA -0.509 62.428 63.100 -0.270 0.000 0.819 1060 P CB 1.523 32.922 31.700 -0.501 0.000 1.122 1061 L N 0.588 121.586 121.223 -0.376 0.000 1.978 1061 L HA -0.114 4.228 4.340 0.003 0.000 0.218 1061 L C 0.256 176.802 176.870 -0.540 0.000 1.075 1061 L CA 2.177 56.688 54.840 -0.549 0.000 0.767 1061 L CB -1.230 40.344 42.059 -0.809 0.000 0.890 1061 L HN 0.302 nan 8.230 nan 0.000 0.434 1062 Y N -2.597 117.538 120.300 -0.275 0.000 2.512 1062 Y HA 0.568 5.119 4.550 0.002 0.000 0.348 1062 Y C -0.479 175.305 175.900 -0.194 0.000 0.990 1062 Y CA -1.638 56.371 58.100 -0.152 0.000 1.033 1062 Y CB 1.344 39.762 38.460 -0.070 0.000 1.259 1062 Y HN -0.200 nan 8.280 nan 0.000 0.461 1063 F N 0.613 120.725 119.950 0.269 0.000 2.593 1063 F HA 0.801 5.331 4.527 0.004 0.000 0.320 1063 F C -0.682 175.270 175.800 0.254 0.000 1.060 1063 F CA -1.224 56.897 58.000 0.201 0.000 0.940 1063 F CB 2.153 41.183 39.000 0.050 0.000 1.268 1063 F HN 0.262 nan 8.300 nan 0.000 0.475 1064 V N 3.700 123.881 119.914 0.445 0.000 3.147 1064 V HA 0.563 4.685 4.120 0.003 0.000 0.299 1064 V C -1.809 174.334 176.094 0.081 0.000 1.302 1064 V CA -0.743 61.673 62.300 0.194 0.000 1.015 1064 V CB 2.432 34.304 31.823 0.080 0.000 1.086 1064 V HN 0.462 nan 8.190 nan 0.000 0.437 1065 I N 5.945 126.496 120.570 -0.032 0.000 2.339 1065 I HA 0.540 4.712 4.170 0.003 0.000 0.290 1065 I C 0.029 176.064 176.117 -0.138 0.000 0.994 1065 I CA -0.212 61.028 61.300 -0.099 0.000 1.191 1065 I CB 1.123 39.025 38.000 -0.163 0.000 1.343 1065 I HN 0.875 nan 8.210 nan 0.000 0.458 1066 M N 4.659 124.190 119.600 -0.115 0.000 2.690 1066 M HA 0.810 5.292 4.480 0.003 0.000 0.302 1066 M C -0.750 175.483 176.300 -0.112 0.000 1.234 1066 M CA -0.456 54.776 55.300 -0.113 0.000 0.853 1066 M CB 2.514 35.056 32.600 -0.097 0.000 1.748 1066 M HN 0.425 nan 8.290 nan 0.000 0.469 1067 S N 0.345 115.988 115.700 -0.096 0.000 2.532 1067 S HA 0.859 5.331 4.470 0.003 0.000 0.299 1067 S C -0.852 173.701 174.600 -0.080 0.000 1.105 1067 S CA -1.080 57.065 58.200 -0.091 0.000 1.018 1067 S CB 1.379 64.523 63.200 -0.092 0.000 1.021 1067 S HN 1.027 nan 8.310 nan 0.000 0.483 1068 R N 0.000 120.460 120.500 -0.066 0.000 2.786 1068 R HA 0.000 4.342 4.340 0.003 0.000 0.208 1068 R CA 0.000 56.067 56.100 -0.055 0.000 0.921 1068 R CB 0.000 30.277 30.300 -0.039 0.000 0.687 1068 R HN 0.000 nan 8.270 nan 0.000 0.535