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 1srd_1_C DATA FIRST_RESID 1 DATA SEQUENCE ATKKAVAVLK GTSNVEGVVT LTQEDDGPTT VNVRISGLAP GKHGFHLHEF DATA SEQUENCE GDTTNGcMST GPHFNPDKKT HGAPEDEVRH AGDLGNIVAN TDGVAEATIV DATA SEQUENCE DNQIPLTGPN SVVGRALVVH ELEDDLGKGG HELSPTTGNA GGRLAcGVVG DATA SEQUENCE LTPV 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.588 177.584 0.006 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.003 19.000 0.006 0.000 0.831 2 T N 1.053 115.610 114.554 0.006 0.000 2.855 2 T HA 0.624 4.974 4.350 0.000 0.000 0.281 2 T C -0.654 174.049 174.700 0.006 0.000 1.007 2 T CA -0.328 61.776 62.100 0.007 0.000 1.009 2 T CB 0.924 69.796 68.868 0.006 0.000 0.983 2 T HN 0.512 nan 8.240 nan 0.000 0.455 3 K N 3.822 124.226 120.400 0.007 0.000 2.397 3 K HA 0.481 4.801 4.320 0.000 0.000 0.253 3 K C -0.974 175.631 176.600 0.007 0.000 0.932 3 K CA -0.755 55.535 56.287 0.006 0.000 0.795 3 K CB 1.131 33.634 32.500 0.005 0.000 1.159 3 K HN 0.533 nan 8.250 nan 0.000 0.424 4 K N 1.540 121.944 120.400 0.007 0.000 2.328 4 K HA 0.724 5.045 4.320 0.000 0.000 0.246 4 K C -1.127 175.477 176.600 0.007 0.000 0.955 4 K CA -0.889 55.403 56.287 0.008 0.000 0.817 4 K CB 2.153 34.658 32.500 0.008 0.000 1.208 4 K HN 0.682 nan 8.250 nan 0.000 0.432 5 A N 1.002 123.828 122.820 0.010 0.000 2.594 5 A HA 0.758 5.078 4.320 0.000 0.000 0.291 5 A C -1.658 175.935 177.584 0.014 0.000 1.105 5 A CA -0.684 51.358 52.037 0.008 0.000 0.694 5 A CB 1.965 20.966 19.000 0.003 0.000 1.291 5 A HN 0.402 nan 8.150 nan 0.000 0.410 6 V N -0.847 119.075 119.914 0.013 0.000 3.130 6 V HA 0.914 5.034 4.120 0.000 0.000 0.310 6 V C -1.031 175.075 176.094 0.021 0.000 1.158 6 V CA 0.177 62.489 62.300 0.020 0.000 1.029 6 V CB 2.154 33.986 31.823 0.015 0.000 1.057 6 V HN 2.285 nan 8.190 nan 0.000 0.436 7 A N 3.906 126.745 122.820 0.031 0.000 2.547 7 A HA 0.660 4.980 4.320 0.000 0.000 0.279 7 A C -1.348 176.259 177.584 0.038 0.000 1.088 7 A CA -0.340 51.717 52.037 0.033 0.000 0.796 7 A CB 1.382 20.407 19.000 0.042 0.000 1.308 7 A HN 1.052 nan 8.150 nan 0.000 0.415 8 V N 4.285 124.214 119.914 0.025 0.000 2.339 8 V HA 0.223 4.343 4.120 0.000 0.000 0.261 8 V C -0.118 175.988 176.094 0.021 0.000 1.058 8 V CA -0.529 61.784 62.300 0.021 0.000 0.897 8 V CB 0.252 32.083 31.823 0.012 0.000 1.052 8 V HN 0.667 nan 8.190 nan 0.000 0.480 9 L N 5.640 126.879 121.223 0.028 0.000 2.410 9 L HA 0.478 4.818 4.340 0.000 0.000 0.273 9 L C 0.233 177.109 176.870 0.009 0.000 1.152 9 L CA 0.150 55.005 54.840 0.025 0.000 0.855 9 L CB -0.216 41.868 42.059 0.043 0.000 1.129 9 L HN 0.630 nan 8.230 nan 0.000 0.463 10 K N 1.264 121.666 120.400 0.004 0.000 2.587 10 K HA 0.586 4.906 4.320 0.000 0.000 0.256 10 K C -0.115 176.481 176.600 -0.006 0.000 0.974 10 K CA -0.333 55.952 56.287 -0.003 0.000 0.855 10 K CB 2.071 34.570 32.500 -0.002 0.000 1.292 10 K HN 0.767 nan 8.250 nan 0.000 0.444 11 G N -0.499 108.294 108.800 -0.011 0.000 3.122 11 G HA2 0.217 4.177 3.960 0.000 0.000 0.180 11 G HA3 0.217 4.177 3.960 0.000 0.000 0.180 11 G C -0.141 174.753 174.900 -0.011 0.000 1.279 11 G CA -0.220 44.871 45.100 -0.014 0.000 0.987 11 G HN 0.399 nan 8.290 nan 0.000 0.589 12 T N -0.002 114.544 114.554 -0.012 0.000 3.134 12 T HA 0.447 4.797 4.350 0.000 0.000 0.260 12 T C 0.685 175.380 174.700 -0.009 0.000 1.027 12 T CA -0.016 62.079 62.100 -0.009 0.000 0.913 12 T CB -0.451 68.413 68.868 -0.007 0.000 1.046 12 T HN 0.257 nan 8.240 nan 0.000 0.553 13 S N 1.285 116.979 115.700 -0.011 0.000 2.718 13 S HA 0.431 4.901 4.470 0.000 0.000 0.292 13 S C 0.346 174.939 174.600 -0.011 0.000 1.125 13 S CA -0.739 57.455 58.200 -0.011 0.000 1.013 13 S CB 0.658 63.849 63.200 -0.015 0.000 1.192 13 S HN 0.250 nan 8.310 nan 0.000 0.535 14 N N 1.187 119.880 118.700 -0.012 0.000 2.558 14 N HA 0.272 5.012 4.740 0.000 0.000 0.281 14 N C -1.320 174.178 175.510 -0.020 0.000 1.219 14 N CA 0.060 53.102 53.050 -0.013 0.000 0.942 14 N CB 0.228 38.709 38.487 -0.009 0.000 1.241 14 N HN 0.104 nan 8.380 nan 0.000 0.511 15 V N 0.453 120.353 119.914 -0.024 0.000 2.357 15 V HA 0.260 4.380 4.120 0.000 0.000 0.284 15 V C 0.807 176.884 176.094 -0.028 0.000 1.018 15 V CA -0.571 61.707 62.300 -0.037 0.000 0.841 15 V CB 1.917 33.709 31.823 -0.053 0.000 0.991 15 V HN 0.157 nan 8.190 nan 0.000 0.437 16 E N 3.669 123.852 120.200 -0.028 0.000 3.388 16 E HA 0.689 5.039 4.350 0.000 0.000 0.390 16 E C 0.632 177.222 176.600 -0.016 0.000 0.432 16 E CA 0.932 57.321 56.400 -0.019 0.000 2.109 16 E CB 0.300 29.989 29.700 -0.018 0.000 2.195 16 E HN 1.090 nan 8.360 nan 0.000 0.488 17 G N -0.926 107.864 108.800 -0.018 0.000 2.675 17 G HA2 0.142 4.102 3.960 0.000 0.000 0.686 17 G HA3 0.142 4.102 3.960 0.000 0.000 0.686 17 G C -1.307 173.595 174.900 0.003 0.000 1.215 17 G CA -0.424 44.667 45.100 -0.015 0.000 0.777 17 G HN 0.940 nan 8.290 nan 0.000 0.638 18 V N 1.620 121.537 119.914 0.005 0.000 2.852 18 V HA 0.801 4.921 4.120 0.000 0.000 0.300 18 V C -0.807 175.303 176.094 0.026 0.000 1.205 18 V CA 0.124 62.434 62.300 0.018 0.000 0.940 18 V CB 1.710 33.538 31.823 0.008 0.000 1.047 18 V HN 2.405 nan 8.190 nan 0.000 0.429 19 V N 6.106 126.052 119.914 0.054 0.000 2.709 19 V HA 0.967 5.087 4.120 0.000 0.000 0.308 19 V C -0.368 175.763 176.094 0.060 0.000 1.062 19 V CA 0.587 62.934 62.300 0.078 0.000 0.901 19 V CB 2.463 34.391 31.823 0.175 0.000 1.003 19 V HN 1.371 nan 8.190 nan 0.000 0.425 20 T N 4.755 119.340 114.554 0.052 0.000 2.863 20 T HA 0.840 5.190 4.350 0.000 0.000 0.285 20 T C -1.116 173.613 174.700 0.047 0.000 1.009 20 T CA -0.672 61.451 62.100 0.038 0.000 0.989 20 T CB 1.529 70.412 68.868 0.024 0.000 1.004 20 T HN 0.676 nan 8.240 nan 0.000 0.455 21 L N 1.980 123.225 121.223 0.038 0.000 2.381 21 L HA 0.789 5.129 4.340 0.000 0.000 0.268 21 L C 0.043 176.928 176.870 0.025 0.000 0.997 21 L CA -0.455 54.407 54.840 0.037 0.000 0.818 21 L CB 2.714 44.793 42.059 0.032 0.000 1.310 21 L HN 0.909 nan 8.230 nan 0.000 0.416 22 T N 1.556 116.125 114.554 0.024 0.000 2.933 22 T HA 0.608 4.958 4.350 0.000 0.000 0.305 22 T C -1.318 173.393 174.700 0.018 0.000 1.092 22 T CA -0.690 61.421 62.100 0.018 0.000 1.008 22 T CB 2.169 71.047 68.868 0.017 0.000 1.102 22 T HN 0.497 nan 8.240 nan 0.000 0.469 23 Q N 1.401 121.210 119.800 0.015 0.000 2.284 23 Q HA 0.362 4.702 4.340 0.000 0.000 0.269 23 Q C -1.466 174.541 176.000 0.012 0.000 1.026 23 Q CA -0.592 55.219 55.803 0.015 0.000 0.831 23 Q CB 2.039 30.786 28.738 0.015 0.000 1.322 23 Q HN 0.647 nan 8.270 nan 0.000 0.419 24 E N 2.276 122.484 120.200 0.012 0.000 2.221 24 E HA 0.223 4.573 4.350 0.000 0.000 0.268 24 E C -0.415 176.191 176.600 0.011 0.000 0.933 24 E CA -0.628 55.778 56.400 0.010 0.000 0.809 24 E CB 1.475 31.180 29.700 0.010 0.000 1.190 24 E HN 0.677 nan 8.360 nan 0.000 0.406 25 D N 1.018 121.424 120.400 0.009 0.000 4.484 25 D HA -0.272 4.368 4.640 0.000 0.000 0.247 25 D C 0.469 176.775 176.300 0.010 0.000 1.020 25 D CA 2.324 56.330 54.000 0.009 0.000 2.101 25 D CB -0.400 40.405 40.800 0.009 0.000 1.165 25 D HN 0.685 nan 8.370 nan 0.000 0.427 26 D N 0.083 120.490 120.400 0.012 0.000 4.466 26 D HA 0.160 4.800 4.640 0.000 0.000 0.145 26 D C 0.152 176.461 176.300 0.016 0.000 1.005 26 D CA 0.796 54.805 54.000 0.014 0.000 1.051 26 D CB -0.751 40.057 40.800 0.013 0.000 1.378 26 D HN 0.393 nan 8.370 nan 0.000 0.747 27 G N 0.465 109.275 108.800 0.016 0.000 3.122 27 G HA2 0.715 4.675 3.960 0.000 0.000 0.180 27 G HA3 0.715 4.675 3.960 0.000 0.000 0.180 27 G C -2.568 172.344 174.900 0.020 0.000 1.279 27 G CA -0.816 44.294 45.100 0.017 0.000 0.987 27 G HN 0.055 nan 8.290 nan 0.000 0.589 28 P HA 0.159 nan 4.420 nan 0.000 0.269 28 P C -0.284 177.030 177.300 0.024 0.000 1.217 28 P CA 0.474 63.587 63.100 0.022 0.000 0.783 28 P CB 0.743 32.454 31.700 0.018 0.000 0.898 29 T N -1.987 112.584 114.554 0.028 0.000 2.863 29 T HA 0.478 4.828 4.350 0.000 0.000 0.285 29 T C -0.447 174.273 174.700 0.034 0.000 1.009 29 T CA -0.619 61.499 62.100 0.030 0.000 0.989 29 T CB 0.757 69.644 68.868 0.032 0.000 1.004 29 T HN 0.250 nan 8.240 nan 0.000 0.455 30 T N 2.577 117.150 114.554 0.032 0.000 2.756 30 T HA 0.533 4.883 4.350 0.000 0.000 0.290 30 T C -0.316 174.411 174.700 0.045 0.000 0.985 30 T CA -0.652 61.469 62.100 0.035 0.000 0.955 30 T CB 1.145 70.028 68.868 0.025 0.000 0.930 30 T HN 0.820 nan 8.240 nan 0.000 0.451 31 V N 4.357 124.308 119.914 0.062 0.000 2.398 31 V HA 0.571 4.691 4.120 0.000 0.000 0.286 31 V C -0.935 175.198 176.094 0.066 0.000 1.026 31 V CA -0.698 61.655 62.300 0.087 0.000 0.868 31 V CB 1.075 32.987 31.823 0.148 0.000 0.982 31 V HN 0.880 nan 8.190 nan 0.000 0.443 32 N N 4.571 123.301 118.700 0.049 0.000 2.392 32 N HA 0.676 5.416 4.740 0.000 0.000 0.283 32 N C -1.029 174.484 175.510 0.005 0.000 1.003 32 N CA -0.430 52.628 53.050 0.014 0.000 0.892 32 N CB 2.192 40.684 38.487 0.008 0.000 1.193 32 N HN 0.742 nan 8.380 nan 0.000 0.487 33 V N 0.879 120.761 119.914 -0.053 0.000 2.638 33 V HA 0.693 4.813 4.120 0.000 0.000 0.306 33 V C -0.951 175.066 176.094 -0.129 0.000 1.052 33 V CA -0.706 61.519 62.300 -0.125 0.000 0.885 33 V CB 1.713 33.321 31.823 -0.359 0.000 0.999 33 V HN 0.741 nan 8.190 nan 0.000 0.424 34 R N 4.797 125.235 120.500 -0.103 0.000 2.512 34 R HA 0.745 5.085 4.340 0.000 0.000 0.291 34 R C -2.287 173.964 176.300 -0.081 0.000 1.097 34 R CA -0.495 55.553 56.100 -0.087 0.000 0.940 34 R CB 1.742 32.011 30.300 -0.053 0.000 1.198 34 R HN 0.847 nan 8.270 nan 0.000 0.429 35 I N 1.759 122.270 120.570 -0.099 0.000 2.607 35 I HA 0.292 4.462 4.170 0.000 0.000 0.290 35 I C -0.493 175.575 176.117 -0.082 0.000 1.129 35 I CA -0.404 60.842 61.300 -0.090 0.000 1.042 35 I CB 2.245 40.173 38.000 -0.121 0.000 1.242 35 I HN 0.397 nan 8.210 nan 0.000 0.421 36 S N 3.561 119.223 115.700 -0.064 0.000 2.473 36 S HA 0.755 5.225 4.470 0.000 0.000 0.307 36 S C 0.404 174.975 174.600 -0.049 0.000 1.094 36 S CA 0.310 58.481 58.200 -0.049 0.000 1.070 36 S CB 1.147 64.327 63.200 -0.034 0.000 1.019 36 S HN 1.360 nan 8.310 nan 0.000 0.480 37 G N 2.888 111.663 108.800 -0.042 0.000 2.151 37 G HA2 -0.125 3.835 3.960 0.000 0.000 0.156 37 G HA3 -0.125 3.835 3.960 0.000 0.000 0.156 37 G C -0.829 174.045 174.900 -0.043 0.000 1.017 37 G CA -0.309 44.770 45.100 -0.034 0.000 0.686 37 G HN 0.685 nan 8.290 nan 0.000 0.503 38 L N 1.241 122.430 121.223 -0.056 0.000 2.325 38 L HA 0.887 5.227 4.340 0.000 0.000 0.278 38 L C 0.888 177.791 176.870 0.054 0.000 1.023 38 L CA -0.505 54.289 54.840 -0.077 0.000 0.811 38 L CB 1.441 43.366 42.059 -0.224 0.000 1.249 38 L HN 0.647 nan 8.230 nan 0.000 0.431 39 A N 6.311 129.222 122.820 0.152 0.000 2.477 39 A HA 0.479 4.799 4.320 0.000 0.000 0.246 39 A C -2.200 175.505 177.584 0.201 0.000 1.078 39 A CA -0.934 51.196 52.037 0.156 0.000 0.770 39 A CB -0.822 18.255 19.000 0.127 0.000 1.011 39 A HN 0.570 nan 8.150 nan 0.000 0.494 40 P HA 0.289 nan 4.420 nan 0.000 0.264 40 P C 0.524 177.827 177.300 0.004 0.000 1.179 40 P CA 1.496 64.632 63.100 0.061 0.000 0.763 40 P CB 0.432 32.148 31.700 0.027 0.000 0.806 41 G N 1.281 110.071 108.800 -0.016 0.000 2.384 41 G HA2 -0.083 3.877 3.960 0.000 0.000 0.668 41 G HA3 -0.083 3.877 3.960 0.000 0.000 0.668 41 G C -1.206 173.540 174.900 -0.256 0.000 1.280 41 G CA -0.908 44.113 45.100 -0.132 0.000 0.992 41 G HN 0.546 nan 8.290 nan 0.000 0.512 42 K N 0.076 120.317 120.400 -0.264 0.000 2.237 42 K HA 0.600 4.920 4.320 0.000 0.000 0.270 42 K C 0.356 176.679 176.600 -0.463 0.000 1.015 42 K CA 0.003 56.161 56.287 -0.215 0.000 0.949 42 K CB 0.617 33.057 32.500 -0.101 0.000 0.976 42 K HN 0.661 nan 8.250 nan 0.000 0.472 43 H N -0.790 118.292 119.070 0.021 0.000 4.528 43 H HA 0.560 5.116 4.556 0.000 0.000 0.354 43 H C -0.190 175.168 175.328 0.050 0.000 1.295 43 H CA -0.549 55.528 56.048 0.049 0.000 0.752 43 H CB 0.685 30.481 29.762 0.057 0.000 1.173 43 H HN 0.647 nan 8.280 nan 0.000 0.650 44 G N -0.498 108.417 108.800 0.191 0.000 2.706 44 G HA2 0.470 4.431 3.960 0.000 0.000 0.297 44 G HA3 0.470 4.431 3.960 0.000 0.000 0.297 44 G C -2.084 172.717 174.900 -0.165 0.000 1.403 44 G CA -0.406 44.615 45.100 -0.132 0.000 0.954 44 G HN 0.290 nan 8.290 nan 0.000 0.500 45 F N 1.887 121.435 119.950 -0.670 0.000 2.941 45 F HA 0.545 5.072 4.527 0.000 0.000 0.359 45 F C -0.731 174.771 175.800 -0.497 0.000 1.231 45 F CA -0.765 57.007 58.000 -0.380 0.000 1.089 45 F CB 0.998 39.904 39.000 -0.157 0.000 1.407 45 F HN 0.589 nan 8.300 nan 0.000 0.538 46 H N 4.213 123.092 119.070 -0.318 0.000 2.834 46 H HA 0.619 5.175 4.556 -0.000 0.000 0.369 46 H C -1.473 173.718 175.328 -0.228 0.000 1.174 46 H CA -1.302 54.549 56.048 -0.328 0.000 1.165 46 H CB 2.367 31.897 29.762 -0.387 0.000 1.820 46 H HN 0.379 nan 8.280 nan 0.000 0.558 47 L N 3.245 124.463 121.223 -0.007 0.000 2.283 47 L HA 0.229 4.569 4.340 0.000 0.000 0.281 47 L C -0.571 176.407 176.870 0.179 0.000 1.033 47 L CA -0.039 54.828 54.840 0.045 0.000 0.848 47 L CB -0.724 41.340 42.059 0.008 0.000 1.226 47 L HN 0.722 nan 8.230 nan 0.000 0.429 48 H N 3.109 122.215 119.070 0.059 0.000 2.511 48 H HA 0.101 4.656 4.556 -0.000 0.000 0.346 48 H C 0.464 175.800 175.328 0.012 0.000 1.128 48 H CA -0.276 55.826 56.048 0.091 0.000 1.342 48 H CB 1.781 31.606 29.762 0.104 0.000 1.470 48 H HN 0.595 nan 8.280 nan 0.000 0.546 49 E N 1.855 122.048 120.200 -0.013 0.000 2.086 49 E HA -0.170 4.180 4.350 0.000 0.000 0.200 49 E C -0.345 176.238 176.600 -0.028 0.000 1.012 49 E CA 1.383 57.699 56.400 -0.140 0.000 0.812 49 E CB 0.213 29.519 29.700 -0.657 0.000 0.743 49 E HN 0.231 nan 8.360 nan 0.000 0.453 50 F N -1.858 118.138 119.950 0.076 0.000 2.507 50 F HA 0.396 4.923 4.527 0.001 0.000 0.327 50 F C 1.231 177.049 175.800 0.030 0.000 1.068 50 F CA -0.955 57.067 58.000 0.037 0.000 0.965 50 F CB 1.164 40.187 39.000 0.038 0.000 1.192 50 F HN -0.193 nan 8.300 nan 0.000 0.476 51 G N -0.120 108.811 108.800 0.218 0.000 2.985 51 G HA2 -0.071 3.889 3.960 0.000 0.000 0.209 51 G HA3 -0.071 3.889 3.960 0.000 0.000 0.209 51 G C 1.037 175.996 174.900 0.098 0.000 1.165 51 G CA 0.082 45.246 45.100 0.107 0.000 0.776 51 G HN 0.602 nan 8.290 nan 0.000 0.541 52 D N 0.867 121.348 120.400 0.136 0.000 2.254 52 D HA -0.275 4.365 4.640 0.000 0.000 0.538 52 D C 1.748 178.081 176.300 0.055 0.000 0.934 52 D CA 2.529 56.582 54.000 0.088 0.000 1.525 52 D CB -0.387 40.491 40.800 0.130 0.000 1.102 52 D HN 0.209 nan 8.370 nan 0.000 0.411 53 T N -2.902 111.684 114.554 0.053 0.000 5.979 53 T HA -0.216 4.134 4.350 0.000 0.000 0.273 53 T C 1.124 175.837 174.700 0.023 0.000 2.195 53 T CA 2.013 64.132 62.100 0.032 0.000 3.693 53 T CB -1.793 67.089 68.868 0.024 0.000 0.944 53 T HN 0.488 nan 8.240 nan 0.000 1.117 54 T N -0.945 113.623 114.554 0.024 0.000 3.023 54 T HA 0.091 4.441 4.350 0.000 0.000 0.266 54 T C 0.639 175.348 174.700 0.015 0.000 1.093 54 T CA 1.187 63.296 62.100 0.015 0.000 1.129 54 T CB -0.045 68.829 68.868 0.009 0.000 0.899 54 T HN 0.670 nan 8.240 nan 0.000 0.491 55 N N 0.638 119.351 118.700 0.021 0.000 2.844 55 N HA 0.377 5.117 4.740 0.000 0.000 0.268 55 N C 0.928 176.449 175.510 0.018 0.000 1.574 55 N CA 0.276 53.337 53.050 0.018 0.000 0.838 55 N CB 0.365 38.864 38.487 0.021 0.000 1.177 55 N HN 0.459 nan 8.380 nan 0.000 0.495 56 G N 1.550 110.357 108.800 0.011 0.000 2.627 56 G HA2 -0.390 3.570 3.960 0.000 0.000 0.312 56 G HA3 -0.390 3.570 3.960 0.000 0.000 0.312 56 G C 0.943 175.847 174.900 0.007 0.000 1.299 56 G CA 0.524 45.627 45.100 0.005 0.000 0.989 56 G HN 0.553 nan 8.290 nan 0.000 0.547 57 c N -0.253 118.342 118.600 -0.008 0.000 2.514 57 c HA 0.250 4.820 4.570 0.000 0.000 0.271 57 c C 2.878 176.963 174.090 -0.009 0.000 1.399 57 c CA 1.416 57.731 56.329 -0.024 0.000 1.765 57 c CB -1.022 41.451 42.510 -0.061 0.000 1.893 57 c HN 0.522 nan 8.230 nan 0.000 0.531 58 M N 1.540 121.143 119.600 0.005 0.000 2.722 58 M HA -0.039 4.441 4.480 0.000 0.000 0.238 58 M C 1.797 178.132 176.300 0.059 0.000 1.098 58 M CA 0.709 56.025 55.300 0.026 0.000 1.062 58 M CB -0.209 32.401 32.600 0.016 0.000 1.573 58 M HN 0.471 nan 8.290 nan 0.000 0.531 59 S N -3.063 112.681 115.700 0.074 0.000 2.506 59 S HA 0.001 4.471 4.470 0.000 0.000 0.219 59 S C 1.842 176.556 174.600 0.190 0.000 1.031 59 S CA 0.420 58.693 58.200 0.121 0.000 0.911 59 S CB -0.801 62.454 63.200 0.091 0.000 0.812 59 S HN 0.547 nan 8.310 nan 0.000 0.497 60 T N -0.094 114.550 114.554 0.150 0.000 2.969 60 T HA 0.298 4.648 4.350 0.000 0.000 0.271 60 T C 1.449 176.225 174.700 0.128 0.000 1.127 60 T CA 0.899 63.102 62.100 0.172 0.000 1.102 60 T CB -1.292 67.637 68.868 0.102 0.000 0.855 60 T HN 1.199 nan 8.240 nan 0.000 0.536 61 G N 1.891 110.752 108.800 0.101 0.000 2.593 61 G HA2 -0.076 3.884 3.960 0.000 0.000 0.237 61 G HA3 -0.076 3.884 3.960 0.000 0.000 0.237 61 G C -2.701 172.157 174.900 -0.070 0.000 1.312 61 G CA -0.492 44.552 45.100 -0.093 0.000 0.896 61 G HN 0.566 nan 8.290 nan 0.000 0.574 62 P HA 0.343 nan 4.420 nan 0.000 0.286 62 P C 0.008 177.026 177.300 -0.470 0.000 1.293 62 P CA -0.349 62.531 63.100 -0.368 0.000 0.770 62 P CB 0.107 31.596 31.700 -0.352 0.000 1.206 63 H N -1.588 117.116 119.070 -0.610 0.000 2.629 63 H HA 0.143 4.699 4.556 -0.000 0.000 0.357 63 H C -0.108 175.004 175.328 -0.361 0.000 1.121 63 H CA -0.699 55.014 56.048 -0.559 0.000 1.406 63 H CB 0.030 29.513 29.762 -0.465 0.000 1.456 63 H HN 0.285 nan 8.280 nan 0.000 0.579 64 F N 3.163 123.013 119.950 -0.168 0.000 2.533 64 F HA 0.024 4.551 4.527 -0.000 0.000 0.378 64 F C -0.071 175.653 175.800 -0.128 0.000 1.070 64 F CA -0.455 57.461 58.000 -0.140 0.000 1.172 64 F CB -0.097 38.859 39.000 -0.073 0.000 1.085 64 F HN 0.469 nan 8.300 nan 0.000 0.552 65 N N 8.383 126.679 118.700 -0.674 0.000 2.707 65 N HA 0.341 5.081 4.740 0.000 0.000 0.249 65 N C -2.256 172.943 175.510 -0.518 0.000 1.299 65 N CA -1.810 50.891 53.050 -0.582 0.000 0.769 65 N CB 1.053 39.281 38.487 -0.432 0.000 1.236 65 N HN 0.234 nan 8.380 nan 0.000 0.524 66 P HA 0.026 nan 4.420 nan 0.000 0.218 66 P C 0.137 177.334 177.300 -0.172 0.000 1.152 66 P CA 0.997 63.901 63.100 -0.327 0.000 0.826 66 P CB 0.529 32.072 31.700 -0.262 0.000 0.790 67 D N 0.210 120.499 120.400 -0.185 0.000 2.363 67 D HA -0.033 4.607 4.640 0.000 0.000 0.220 67 D C 0.078 176.336 176.300 -0.071 0.000 0.994 67 D CA 0.505 54.446 54.000 -0.099 0.000 0.890 67 D CB -0.324 40.426 40.800 -0.084 0.000 0.906 67 D HN 0.093 nan 8.370 nan 0.000 0.530 68 K N 1.336 121.686 120.400 -0.084 0.000 5.934 68 K HA -0.193 4.127 4.320 0.000 0.000 0.500 68 K C 0.107 176.706 176.600 -0.001 0.000 1.231 68 K CA 0.763 57.026 56.287 -0.041 0.000 1.388 68 K CB -1.161 31.320 32.500 -0.031 0.000 1.841 68 K HN 0.327 nan 8.250 nan 0.000 0.357 69 K N 0.049 120.483 120.400 0.056 0.000 2.175 69 K HA 0.473 4.793 4.320 0.000 0.000 0.257 69 K C 0.217 176.858 176.600 0.068 0.000 1.026 69 K CA -0.873 55.437 56.287 0.037 0.000 0.866 69 K CB 0.840 33.336 32.500 -0.007 0.000 1.474 69 K HN 0.395 nan 8.250 nan 0.000 0.442 70 T N -0.669 113.837 114.554 -0.081 0.000 2.927 70 T HA 0.188 4.538 4.350 0.000 0.000 0.281 70 T C 0.032 174.362 174.700 -0.616 0.000 0.998 70 T CA -0.591 61.373 62.100 -0.226 0.000 1.019 70 T CB 0.802 69.604 68.868 -0.111 0.000 1.061 70 T HN 0.504 nan 8.240 nan 0.000 0.518 71 H N -0.711 117.831 119.070 -0.880 0.000 2.836 71 H HA 0.535 5.091 4.556 -0.000 0.000 0.368 71 H C 0.584 175.737 175.328 -0.291 0.000 1.164 71 H CA 1.658 57.288 56.048 -0.696 0.000 1.425 71 H CB -0.044 29.530 29.762 -0.312 0.000 1.414 71 H HN 1.032 nan 8.280 nan 0.000 0.614 72 G N 0.170 108.539 108.800 -0.719 0.000 2.500 72 G HA2 0.551 4.511 3.960 0.000 0.000 0.299 72 G HA3 0.551 4.511 3.960 0.000 0.000 0.299 72 G C -1.673 172.983 174.900 -0.406 0.000 1.242 72 G CA -0.238 44.621 45.100 -0.401 0.000 0.859 72 G HN 0.838 nan 8.290 nan 0.000 0.481 73 A N -0.371 122.335 122.820 -0.191 0.000 2.356 73 A HA 0.854 5.174 4.320 0.000 0.000 0.323 73 A C -1.643 175.893 177.584 -0.080 0.000 1.119 73 A CA -1.270 50.703 52.037 -0.106 0.000 0.790 73 A CB 1.546 20.514 19.000 -0.053 0.000 1.273 73 A HN 0.270 nan 8.150 nan 0.000 0.452 74 P HA -0.183 nan 4.420 nan 0.000 0.216 74 P C -0.071 177.213 177.300 -0.026 0.000 1.157 74 P CA 1.706 64.791 63.100 -0.026 0.000 0.880 74 P CB 0.007 31.707 31.700 0.001 0.000 0.791 75 E N 0.667 120.853 120.200 -0.022 0.000 1.892 75 E HA 0.354 4.704 4.350 0.000 0.000 0.271 75 E C -0.585 175.998 176.600 -0.028 0.000 1.146 75 E CA -0.131 56.258 56.400 -0.019 0.000 1.096 75 E CB -0.977 28.716 29.700 -0.011 0.000 1.155 75 E HN 0.104 nan 8.360 nan 0.000 0.458 76 D N 1.286 121.664 120.400 -0.036 0.000 2.734 76 D HA -0.022 4.618 4.640 0.000 0.000 0.224 76 D C 0.246 176.518 176.300 -0.046 0.000 1.222 76 D CA -0.422 53.551 54.000 -0.045 0.000 0.761 76 D CB 1.238 42.001 40.800 -0.061 0.000 1.569 76 D HN 0.301 nan 8.370 nan 0.000 0.477 77 E N 0.630 120.806 120.200 -0.040 0.000 2.250 77 E HA -0.009 4.341 4.350 0.000 0.000 0.192 77 E C 1.296 177.869 176.600 -0.045 0.000 0.986 77 E CA 0.731 57.109 56.400 -0.036 0.000 0.849 77 E CB -0.218 29.466 29.700 -0.027 0.000 0.797 77 E HN 0.199 nan 8.360 nan 0.000 0.482 78 V N 1.337 121.218 119.914 -0.055 0.000 3.041 78 V HA -0.005 4.115 4.120 0.000 0.000 0.260 78 V C 1.596 177.634 176.094 -0.094 0.000 1.105 78 V CA 0.297 62.558 62.300 -0.065 0.000 1.125 78 V CB -0.794 30.992 31.823 -0.061 0.000 0.730 78 V HN 0.199 nan 8.190 nan 0.000 0.479 79 R N -0.221 120.214 120.500 -0.109 0.000 2.545 79 R HA -0.150 4.190 4.340 0.000 0.000 0.269 79 R C 1.289 177.531 176.300 -0.098 0.000 0.970 79 R CA 0.612 56.626 56.100 -0.143 0.000 1.096 79 R CB 0.127 30.372 30.300 -0.093 0.000 0.889 79 R HN 0.538 nan 8.270 nan 0.000 0.422 80 H N 1.310 120.310 119.070 -0.116 0.000 2.568 80 H HA -0.142 4.414 4.556 0.000 0.000 0.299 80 H C 1.113 176.346 175.328 -0.159 0.000 1.033 80 H CA 2.040 58.023 56.048 -0.108 0.000 1.148 80 H CB 0.103 29.837 29.762 -0.047 0.000 1.446 80 H HN 0.758 nan 8.280 nan 0.000 0.638 81 A N -2.153 120.660 122.820 -0.011 0.000 1.902 81 A HA 0.099 4.419 4.320 0.000 0.000 0.171 81 A C 1.875 179.474 177.584 0.025 0.000 2.094 81 A CA 0.478 52.468 52.037 -0.079 0.000 1.626 81 A CB -0.900 17.936 19.000 -0.272 0.000 1.568 81 A HN 0.484 nan 8.150 nan 0.000 0.280 82 G N 0.580 109.405 108.800 0.043 0.000 2.650 82 G HA2 0.213 4.173 3.960 0.000 0.000 0.214 82 G HA3 0.213 4.173 3.960 0.000 0.000 0.214 82 G C -0.267 174.621 174.900 -0.021 0.000 1.136 82 G CA 0.836 45.983 45.100 0.078 0.000 0.789 82 G HN 0.448 nan 8.290 nan 0.000 0.536 83 D N 1.187 121.570 120.400 -0.028 0.000 2.338 83 D HA 0.167 4.807 4.640 0.000 0.000 0.255 83 D C 0.216 176.522 176.300 0.011 0.000 1.237 83 D CA -0.185 53.812 54.000 -0.006 0.000 0.883 83 D CB 1.884 42.604 40.800 -0.133 0.000 1.087 83 D HN -0.117 nan 8.370 nan 0.000 0.485 84 L N 2.034 123.279 121.223 0.036 0.000 3.062 84 L HA 0.255 4.595 4.340 0.000 0.000 0.255 84 L C 1.543 178.469 176.870 0.094 0.000 1.274 84 L CA -0.008 54.867 54.840 0.058 0.000 1.047 84 L CB -0.496 41.598 42.059 0.058 0.000 1.402 84 L HN 0.661 nan 8.230 nan 0.000 0.550 85 G N 1.458 110.291 108.800 0.055 0.000 2.561 85 G HA2 -0.329 3.631 3.960 0.000 0.000 0.289 85 G HA3 -0.329 3.631 3.960 0.000 0.000 0.289 85 G C 0.017 174.947 174.900 0.051 0.000 1.169 85 G CA 0.262 45.392 45.100 0.050 0.000 0.980 85 G HN 0.480 nan 8.290 nan 0.000 0.550 86 N N -0.267 118.464 118.700 0.051 0.000 2.329 86 N HA 0.679 5.419 4.740 0.000 0.000 0.282 86 N C -0.374 175.151 175.510 0.025 0.000 1.198 86 N CA -0.202 52.875 53.050 0.045 0.000 0.790 86 N CB 2.226 40.733 38.487 0.034 0.000 1.579 86 N HN 1.098 nan 8.380 nan 0.000 0.475 87 I N -2.209 118.373 120.570 0.020 0.000 2.608 87 I HA 0.793 4.963 4.170 0.000 0.000 0.295 87 I C -1.283 174.863 176.117 0.048 0.000 1.049 87 I CA -1.139 60.139 61.300 -0.036 0.000 1.063 87 I CB 1.815 39.696 38.000 -0.198 0.000 1.248 87 I HN 0.115 nan 8.210 nan 0.000 0.424 88 V N 4.415 124.342 119.914 0.022 0.000 2.459 88 V HA 0.722 4.842 4.120 0.000 0.000 0.295 88 V C 0.634 176.762 176.094 0.056 0.000 1.029 88 V CA -0.554 61.769 62.300 0.038 0.000 0.874 88 V CB 1.251 33.074 31.823 -0.000 0.000 0.985 88 V HN 0.932 nan 8.190 nan 0.000 0.438 89 A N 4.128 127.018 122.820 0.116 0.000 2.301 89 A HA 0.515 4.835 4.320 0.000 0.000 0.298 89 A C 0.433 178.042 177.584 0.042 0.000 1.185 89 A CA -0.534 51.558 52.037 0.092 0.000 0.830 89 A CB -0.129 18.968 19.000 0.161 0.000 1.112 89 A HN 0.974 nan 8.150 nan 0.000 0.508 90 N N 0.672 119.382 118.700 0.017 0.000 2.221 90 N HA 0.046 4.787 4.740 0.000 0.000 0.239 90 N C 0.769 176.287 175.510 0.013 0.000 1.328 90 N CA 0.298 53.352 53.050 0.007 0.000 0.878 90 N CB 0.078 38.564 38.487 -0.002 0.000 1.083 90 N HN 0.581 nan 8.380 nan 0.000 0.471 91 T N -0.674 113.884 114.554 0.007 0.000 3.129 91 T HA 0.024 4.374 4.350 0.000 0.000 0.251 91 T C -0.077 174.627 174.700 0.006 0.000 1.117 91 T CA 0.655 62.760 62.100 0.007 0.000 1.034 91 T CB -0.330 68.540 68.868 0.003 0.000 0.968 91 T HN 0.372 nan 8.240 nan 0.000 0.526 92 D N 0.045 120.448 120.400 0.004 0.000 2.369 92 D HA 0.319 4.959 4.640 0.000 0.000 0.211 92 D C 1.253 177.553 176.300 0.000 0.000 1.077 92 D CA 0.392 54.392 54.000 0.001 0.000 0.842 92 D CB 0.346 41.144 40.800 -0.004 0.000 0.947 92 D HN 0.310 nan 8.370 nan 0.000 0.509 93 G N 1.103 109.907 108.800 0.007 0.000 2.182 93 G HA2 -0.182 3.778 3.960 0.000 0.000 0.248 93 G HA3 -0.182 3.778 3.960 0.000 0.000 0.248 93 G C 0.154 175.048 174.900 -0.010 0.000 1.042 93 G CA 0.390 45.495 45.100 0.008 0.000 0.775 93 G HN 0.590 nan 8.290 nan 0.000 0.501 94 V N -2.411 117.497 119.914 -0.011 0.000 2.680 94 V HA 0.981 5.101 4.120 0.000 0.000 0.309 94 V C -0.048 176.029 176.094 -0.029 0.000 1.052 94 V CA -0.217 62.066 62.300 -0.029 0.000 0.908 94 V CB 2.127 33.933 31.823 -0.029 0.000 1.001 94 V HN 1.887 nan 8.190 nan 0.000 0.431 95 A N 4.015 126.802 122.820 -0.056 0.000 2.332 95 A HA 0.806 5.126 4.320 0.000 0.000 0.300 95 A C -0.475 177.048 177.584 -0.101 0.000 1.153 95 A CA -0.533 51.461 52.037 -0.072 0.000 0.764 95 A CB 1.000 19.944 19.000 -0.093 0.000 1.174 95 A HN 0.945 nan 8.150 nan 0.000 0.467 96 E N 1.426 121.576 120.200 -0.084 0.000 2.141 96 E HA 0.567 4.917 4.350 0.000 0.000 0.259 96 E C -0.485 176.063 176.600 -0.085 0.000 0.883 96 E CA -0.359 55.993 56.400 -0.080 0.000 0.744 96 E CB 1.848 31.516 29.700 -0.052 0.000 1.150 96 E HN 0.802 nan 8.360 nan 0.000 0.420 97 A N 2.564 125.314 122.820 -0.116 0.000 2.401 97 A HA 0.716 5.036 4.320 0.000 0.000 0.310 97 A C -0.491 177.051 177.584 -0.071 0.000 1.075 97 A CA -0.607 51.368 52.037 -0.104 0.000 0.746 97 A CB 1.974 20.875 19.000 -0.166 0.000 1.277 97 A HN 0.397 nan 8.150 nan 0.000 0.425 98 T N 3.238 117.771 114.554 -0.035 0.000 2.892 98 T HA 0.474 4.824 4.350 0.000 0.000 0.311 98 T C -0.579 174.129 174.700 0.012 0.000 1.033 98 T CA -0.177 61.918 62.100 -0.008 0.000 0.991 98 T CB -0.032 68.832 68.868 -0.006 0.000 0.981 98 T HN 0.439 nan 8.240 nan 0.000 0.457 99 I N 3.468 124.061 120.570 0.038 0.000 2.412 99 I HA 0.519 4.689 4.170 0.000 0.000 0.296 99 I C -0.101 176.049 176.117 0.055 0.000 0.987 99 I CA -1.223 60.113 61.300 0.061 0.000 1.180 99 I CB 1.426 39.495 38.000 0.116 0.000 1.340 99 I HN 0.220 nan 8.210 nan 0.000 0.455 100 V N 4.898 124.837 119.914 0.042 0.000 2.325 100 V HA 0.332 4.452 4.120 0.000 0.000 0.280 100 V C -0.541 175.573 176.094 0.034 0.000 1.016 100 V CA -0.400 61.921 62.300 0.035 0.000 0.818 100 V CB 1.420 33.258 31.823 0.025 0.000 1.019 100 V HN 0.715 nan 8.190 nan 0.000 0.434 101 D N 2.568 122.991 120.400 0.039 0.000 2.269 101 D HA 0.343 4.984 4.640 0.000 0.000 0.244 101 D C 0.609 176.929 176.300 0.033 0.000 0.992 101 D CA -0.388 53.633 54.000 0.036 0.000 0.894 101 D CB 1.829 42.656 40.800 0.044 0.000 1.248 101 D HN 0.401 nan 8.370 nan 0.000 0.468 102 N N 1.351 120.068 118.700 0.029 0.000 2.203 102 N HA 0.017 4.757 4.740 0.000 0.000 0.207 102 N C -0.088 175.445 175.510 0.039 0.000 1.130 102 N CA 0.115 53.183 53.050 0.030 0.000 0.861 102 N CB 0.415 38.914 38.487 0.021 0.000 1.005 102 N HN 0.428 nan 8.380 nan 0.000 0.507 103 Q N 0.733 120.561 119.800 0.047 0.000 2.172 103 Q HA 0.223 4.563 4.340 0.000 0.000 0.217 103 Q C 0.068 176.142 176.000 0.123 0.000 0.832 103 Q CA 0.099 55.941 55.803 0.065 0.000 1.010 103 Q CB 0.671 29.430 28.738 0.035 0.000 1.133 103 Q HN 0.476 nan 8.270 nan 0.000 0.489 104 I N -2.611 118.020 120.570 0.103 0.000 2.948 104 I HA 0.432 4.602 4.170 0.000 0.000 0.308 104 I C -2.754 173.401 176.117 0.064 0.000 1.478 104 I CA -2.343 59.026 61.300 0.113 0.000 0.843 104 I CB 0.493 38.544 38.000 0.084 0.000 2.100 104 I HN -0.250 nan 8.210 nan 0.000 0.625 105 P HA 0.091 nan 4.420 nan 0.000 0.272 105 P C 0.321 177.628 177.300 0.012 0.000 1.254 105 P CA -0.114 63.009 63.100 0.038 0.000 0.795 105 P CB 1.229 32.957 31.700 0.046 0.000 1.022 106 L N -1.444 119.784 121.223 0.008 0.000 2.766 106 L HA 0.219 4.559 4.340 0.000 0.000 0.242 106 L C 1.026 177.894 176.870 -0.003 0.000 1.136 106 L CA 0.709 55.546 54.840 -0.005 0.000 0.933 106 L CB -0.802 41.257 42.059 -0.001 0.000 1.241 106 L HN 0.512 nan 8.230 nan 0.000 0.522 107 T N -2.714 111.843 114.554 0.006 0.000 2.900 107 T HA 0.664 5.014 4.350 0.000 0.000 0.303 107 T C 0.174 174.884 174.700 0.016 0.000 1.142 107 T CA 0.155 62.260 62.100 0.008 0.000 1.007 107 T CB 2.771 71.645 68.868 0.009 0.000 1.156 107 T HN 0.400 nan 8.240 nan 0.000 0.490 108 G N 2.611 111.420 108.800 0.015 0.000 2.796 108 G HA2 -0.017 3.943 3.960 0.000 0.000 0.226 108 G HA3 -0.017 3.943 3.960 0.000 0.000 0.226 108 G C -2.487 172.433 174.900 0.033 0.000 1.381 108 G CA -0.420 44.694 45.100 0.023 0.000 0.867 108 G HN 0.939 nan 8.290 nan 0.000 0.552 109 P HA 0.160 nan 4.420 nan 0.000 0.265 109 P C 0.410 177.769 177.300 0.098 0.000 1.193 109 P CA 0.984 64.123 63.100 0.064 0.000 0.765 109 P CB 0.054 31.788 31.700 0.056 0.000 0.823 110 N N -1.544 117.246 118.700 0.149 0.000 2.994 110 N HA -0.150 4.590 4.740 0.000 0.000 0.221 110 N C 0.036 175.613 175.510 0.112 0.000 0.900 110 N CA 0.423 53.643 53.050 0.284 0.000 1.008 110 N CB -1.745 36.913 38.487 0.284 0.000 1.053 110 N HN 0.552 nan 8.380 nan 0.000 0.580 111 S N 1.110 116.815 115.700 0.008 0.000 2.546 111 S HA 0.217 4.687 4.470 0.000 0.000 0.290 111 S C 1.192 175.680 174.600 -0.188 0.000 1.290 111 S CA 0.031 58.197 58.200 -0.055 0.000 1.069 111 S CB 0.933 64.113 63.200 -0.033 0.000 0.846 111 S HN 0.457 nan 8.310 nan 0.000 0.495 112 V N 4.224 124.025 119.914 -0.187 0.000 3.337 112 V HA 0.410 4.530 4.120 0.000 0.000 0.343 112 V C 0.202 176.204 176.094 -0.153 0.000 1.302 112 V CA -0.409 61.735 62.300 -0.261 0.000 1.268 112 V CB -0.529 31.180 31.823 -0.190 0.000 1.185 112 V HN 0.539 nan 8.190 nan 0.000 0.447 113 V N 1.949 121.796 119.914 -0.112 0.000 2.546 113 V HA 0.719 4.839 4.120 0.000 0.000 0.284 113 V C 1.610 177.667 176.094 -0.061 0.000 1.050 113 V CA 0.914 63.175 62.300 -0.065 0.000 0.981 113 V CB 0.539 32.337 31.823 -0.041 0.000 0.990 113 V HN 0.860 nan 8.190 nan 0.000 0.474 114 G N 4.440 113.217 108.800 -0.038 0.000 2.184 114 G HA2 -0.253 3.707 3.960 0.000 0.000 0.264 114 G HA3 -0.253 3.707 3.960 0.000 0.000 0.264 114 G C 0.412 175.305 174.900 -0.011 0.000 0.975 114 G CA 0.628 45.715 45.100 -0.021 0.000 0.642 114 G HN 0.631 nan 8.290 nan 0.000 0.536 115 R N -0.028 120.450 120.500 -0.036 0.000 2.603 115 R HA 0.852 5.192 4.340 0.000 0.000 0.225 115 R C 0.291 176.592 176.300 0.002 0.000 1.300 115 R CA -0.009 56.078 56.100 -0.021 0.000 1.075 115 R CB 0.724 30.952 30.300 -0.121 0.000 1.663 115 R HN 0.731 nan 8.270 nan 0.000 0.546 116 A N 0.451 123.283 122.820 0.021 0.000 2.475 116 A HA 0.587 4.908 4.320 0.000 0.000 0.301 116 A C -1.430 176.163 177.584 0.013 0.000 1.059 116 A CA -0.661 51.389 52.037 0.022 0.000 0.710 116 A CB 1.186 20.211 19.000 0.041 0.000 1.288 116 A HN 0.422 nan 8.150 nan 0.000 0.408 117 L N 1.797 123.001 121.223 -0.030 0.000 2.296 117 L HA 0.640 4.980 4.340 0.000 0.000 0.286 117 L C -0.755 176.075 176.870 -0.068 0.000 1.023 117 L CA -0.621 54.153 54.840 -0.110 0.000 0.812 117 L CB 1.843 43.818 42.059 -0.141 0.000 1.223 117 L HN 0.488 nan 8.230 nan 0.000 0.421 118 V N 3.300 123.165 119.914 -0.081 0.000 2.680 118 V HA 0.492 4.612 4.120 0.000 0.000 0.309 118 V C -0.364 175.830 176.094 0.166 0.000 1.052 118 V CA -0.925 61.357 62.300 -0.030 0.000 0.908 118 V CB 2.228 33.892 31.823 -0.264 0.000 1.001 118 V HN 0.440 nan 8.190 nan 0.000 0.431 119 V N 0.532 120.563 119.914 0.196 0.000 2.347 119 V HA 0.603 4.723 4.120 0.000 0.000 0.280 119 V C -0.195 176.023 176.094 0.207 0.000 1.021 119 V CA -0.521 61.931 62.300 0.253 0.000 0.847 119 V CB 0.487 32.389 31.823 0.133 0.000 0.990 119 V HN 0.850 nan 8.190 nan 0.000 0.444 120 H N 3.143 122.267 119.070 0.090 0.000 2.607 120 H HA 0.278 4.834 4.556 -0.000 0.000 0.367 120 H C 1.282 176.696 175.328 0.144 0.000 1.181 120 H CA 0.289 56.412 56.048 0.126 0.000 1.402 120 H CB 1.353 31.225 29.762 0.183 0.000 1.474 120 H HN 0.888 nan 8.280 nan 0.000 0.596 121 E N 1.038 121.346 120.200 0.180 0.000 2.076 121 E HA -0.023 4.328 4.350 0.000 0.000 0.190 121 E C -0.205 176.544 176.600 0.248 0.000 0.979 121 E CA 0.719 57.235 56.400 0.194 0.000 0.807 121 E CB 0.282 30.044 29.700 0.103 0.000 0.761 121 E HN 0.090 nan 8.360 nan 0.000 0.454 122 L N 1.141 122.472 121.223 0.180 0.000 2.335 122 L HA 0.363 4.703 4.340 0.000 0.000 0.268 122 L C 0.382 177.312 176.870 0.101 0.000 1.016 122 L CA -1.144 53.752 54.840 0.094 0.000 0.805 122 L CB 0.609 42.698 42.059 0.050 0.000 1.311 122 L HN 0.163 nan 8.230 nan 0.000 0.456 123 E N 0.240 120.453 120.200 0.021 0.000 2.383 123 E HA -0.015 4.335 4.350 0.000 0.000 0.264 123 E C -1.105 175.540 176.600 0.075 0.000 1.050 123 E CA -0.321 56.092 56.400 0.021 0.000 0.896 123 E CB 0.800 30.485 29.700 -0.025 0.000 0.982 123 E HN 0.535 nan 8.360 nan 0.000 0.424 124 D N 2.459 122.920 120.400 0.101 0.000 2.317 124 D HA 0.025 4.665 4.640 0.000 0.000 0.252 124 D C 0.156 176.539 176.300 0.138 0.000 1.174 124 D CA -0.239 53.865 54.000 0.174 0.000 0.866 124 D CB 0.874 41.818 40.800 0.239 0.000 1.127 124 D HN 0.319 nan 8.370 nan 0.000 0.467 125 D N 2.735 123.215 120.400 0.134 0.000 2.149 125 D HA -0.110 4.530 4.640 0.000 0.000 0.198 125 D C 1.166 177.536 176.300 0.117 0.000 0.990 125 D CA 0.665 54.726 54.000 0.101 0.000 0.839 125 D CB 0.127 40.980 40.800 0.088 0.000 0.948 125 D HN 0.358 nan 8.370 nan 0.000 0.460 126 L N -2.737 118.599 121.223 0.189 0.000 4.692 126 L HA -0.162 4.178 4.340 0.000 0.000 0.400 126 L C 1.320 178.243 176.870 0.087 0.000 0.912 126 L CA 1.015 55.910 54.840 0.092 0.000 1.662 126 L CB -1.616 40.463 42.059 0.034 0.000 1.814 126 L HN 0.268 nan 8.230 nan 0.000 0.580 127 G N -1.349 107.570 108.800 0.198 0.000 2.175 127 G HA2 -0.370 3.590 3.960 0.000 0.000 0.244 127 G HA3 -0.370 3.590 3.960 0.000 0.000 0.244 127 G C 1.048 175.988 174.900 0.066 0.000 0.982 127 G CA 0.520 45.701 45.100 0.136 0.000 0.641 127 G HN 0.427 nan 8.290 nan 0.000 0.527 128 K N 0.724 121.158 120.400 0.057 0.000 2.280 128 K HA 0.162 4.482 4.320 0.000 0.000 0.202 128 K C 2.123 178.747 176.600 0.039 0.000 1.047 128 K CA 0.663 56.971 56.287 0.036 0.000 0.942 128 K CB -0.076 32.440 32.500 0.027 0.000 0.739 128 K HN 0.493 nan 8.250 nan 0.000 0.457 129 G N -0.013 108.818 108.800 0.052 0.000 2.489 129 G HA2 0.312 4.272 3.960 0.000 0.000 0.271 129 G HA3 0.312 4.272 3.960 0.000 0.000 0.271 129 G C 0.202 175.137 174.900 0.057 0.000 1.427 129 G CA -0.070 45.063 45.100 0.056 0.000 1.057 129 G HN 0.266 nan 8.290 nan 0.000 0.532 130 G N -2.232 106.610 108.800 0.069 0.000 4.921 130 G HA2 0.210 4.170 3.960 0.000 0.000 0.248 130 G HA3 0.210 4.170 3.960 0.000 0.000 0.248 130 G C 0.597 175.532 174.900 0.057 0.000 1.026 130 G CA 0.233 45.362 45.100 0.049 0.000 0.825 130 G HN 0.626 nan 8.290 nan 0.000 0.538 131 H N 1.872 120.942 119.070 0.000 0.000 2.276 131 H HA -0.079 4.477 4.556 -0.000 0.000 0.301 131 H C 1.706 177.030 175.328 -0.007 0.000 1.073 131 H CA 2.533 58.580 56.048 -0.002 0.000 1.311 131 H CB 0.503 30.265 29.762 0.000 0.000 1.379 131 H HN 0.606 nan 8.280 nan 0.000 0.494 132 E N -1.507 118.684 120.200 -0.015 0.000 1.160 132 E HA -0.142 4.209 4.350 0.000 0.000 0.206 132 E C 1.533 178.163 176.600 0.050 0.000 0.973 132 E CA 0.762 57.135 56.400 -0.044 0.000 0.950 132 E CB -1.671 27.942 29.700 -0.145 0.000 4.871 132 E HN 0.394 nan 8.360 nan 0.000 0.589 133 L N 0.338 121.678 121.223 0.195 0.000 2.567 133 L HA 0.486 4.826 4.340 0.000 0.000 0.225 133 L C 2.045 178.919 176.870 0.006 0.000 1.119 133 L CA 0.531 55.429 54.840 0.098 0.000 0.871 133 L CB 0.159 42.280 42.059 0.102 0.000 1.036 133 L HN 0.012 nan 8.230 nan 0.000 0.459 134 S N 1.954 117.689 115.700 0.057 0.000 2.368 134 S HA -0.115 4.355 4.470 0.000 0.000 0.226 134 S C -0.378 174.218 174.600 -0.008 0.000 1.044 134 S CA 2.037 60.248 58.200 0.019 0.000 1.062 134 S CB -1.576 61.666 63.200 0.071 0.000 0.931 134 S HN 0.479 nan 8.310 nan 0.000 0.440 135 P HA -0.015 nan 4.420 nan 0.000 0.226 135 P C 1.043 178.326 177.300 -0.028 0.000 1.153 135 P CA 1.348 64.444 63.100 -0.007 0.000 0.777 135 P CB -0.308 31.387 31.700 -0.008 0.000 0.794 136 T N -4.424 110.089 114.554 -0.068 0.000 3.151 136 T HA 0.094 4.444 4.350 0.000 0.000 0.239 136 T C 1.583 176.090 174.700 -0.321 0.000 0.979 136 T CA 0.829 62.888 62.100 -0.069 0.000 1.194 136 T CB -0.686 68.133 68.868 -0.081 0.000 0.982 136 T HN -0.073 nan 8.240 nan 0.000 0.428 137 T N 0.096 114.377 114.554 -0.456 0.000 2.975 137 T HA 0.490 4.840 4.350 0.000 0.000 0.257 137 T C 1.550 175.883 174.700 -0.611 0.000 1.003 137 T CA 0.300 62.102 62.100 -0.496 0.000 0.932 137 T CB 0.399 69.178 68.868 -0.147 0.000 1.087 137 T HN 0.762 nan 8.240 nan 0.000 0.512 138 G N 3.038 111.419 108.800 -0.697 0.000 2.143 138 G HA2 -0.331 3.629 3.960 0.000 0.000 0.249 138 G HA3 -0.331 3.629 3.960 0.000 0.000 0.249 138 G C 0.389 175.264 174.900 -0.041 0.000 0.981 138 G CA 0.406 45.380 45.100 -0.210 0.000 0.665 138 G HN 0.590 nan 8.290 nan 0.000 0.528 139 N N -1.603 117.043 118.700 -0.091 0.000 2.710 139 N HA -0.164 4.576 4.740 0.000 0.000 0.249 139 N C 1.398 176.895 175.510 -0.022 0.000 1.059 139 N CA 2.192 55.167 53.050 -0.124 0.000 0.720 139 N CB -1.144 37.140 38.487 -0.339 0.000 0.983 139 N HN 1.671 nan 8.380 nan 0.000 0.544 140 A N -0.364 122.523 122.820 0.112 0.000 2.081 140 A HA 0.403 4.723 4.320 0.000 0.000 0.214 140 A C 1.498 179.251 177.584 0.281 0.000 1.158 140 A CA 0.743 52.922 52.037 0.237 0.000 0.724 140 A CB -0.584 18.657 19.000 0.401 0.000 0.826 140 A HN 0.916 nan 8.150 nan 0.000 0.463 141 G N -0.295 108.649 108.800 0.240 0.000 2.732 141 G HA2 0.409 4.370 3.960 0.000 0.000 0.251 141 G HA3 0.409 4.370 3.960 0.000 0.000 0.251 141 G C 0.700 175.622 174.900 0.037 0.000 0.628 141 G CA 0.559 45.737 45.100 0.131 0.000 1.066 141 G HN 1.864 nan 8.290 nan 0.000 0.296 142 G N 1.724 110.489 108.800 -0.059 0.000 3.306 142 G HA2 0.108 4.068 3.960 0.000 0.000 0.672 142 G HA3 0.108 4.068 3.960 0.000 0.000 0.672 142 G C -0.337 174.469 174.900 -0.156 0.000 1.212 142 G CA -0.542 44.522 45.100 -0.060 0.000 1.150 142 G HN 0.874 nan 8.290 nan 0.000 0.509 143 R N 2.133 122.522 120.500 -0.185 0.000 2.220 143 R HA 0.449 4.789 4.340 0.000 0.000 0.340 143 R C 1.625 177.859 176.300 -0.111 0.000 1.076 143 R CA -0.510 55.452 56.100 -0.230 0.000 0.920 143 R CB 0.599 30.771 30.300 -0.214 0.000 1.062 143 R HN 0.509 nan 8.270 nan 0.000 0.469 144 L N 1.447 122.625 121.223 -0.075 0.000 2.375 144 L HA 0.269 4.609 4.340 0.000 0.000 0.215 144 L C 0.676 177.524 176.870 -0.036 0.000 1.108 144 L CA 0.253 55.068 54.840 -0.041 0.000 0.830 144 L CB 0.130 42.170 42.059 -0.032 0.000 0.959 144 L HN 0.619 nan 8.230 nan 0.000 0.457 145 A N -0.824 121.975 122.820 -0.035 0.000 2.599 145 A HA 0.592 4.912 4.320 0.000 0.000 0.294 145 A C -1.145 176.431 177.584 -0.013 0.000 1.055 145 A CA -0.669 51.356 52.037 -0.019 0.000 0.683 145 A CB 0.867 19.861 19.000 -0.009 0.000 1.278 145 A HN 0.168 nan 8.150 nan 0.000 0.412 146 c N -0.720 117.873 118.600 -0.011 0.000 3.318 146 c HA 1.060 5.630 4.570 0.000 0.000 0.322 146 c C 0.124 174.218 174.090 0.007 0.000 1.398 146 c CA -0.197 56.126 56.329 -0.010 0.000 1.339 146 c CB 1.248 43.731 42.510 -0.044 0.000 1.668 146 c HN 2.409 nan 8.230 nan 0.000 0.462 147 G N -0.118 108.688 108.800 0.011 0.000 2.759 147 G HA2 0.604 4.564 3.960 0.000 0.000 0.297 147 G HA3 0.604 4.564 3.960 0.000 0.000 0.297 147 G C -1.509 173.399 174.900 0.014 0.000 1.434 147 G CA -0.486 44.624 45.100 0.016 0.000 0.980 147 G HN 1.230 nan 8.290 nan 0.000 0.531 148 V N 1.835 121.757 119.914 0.013 0.000 2.427 148 V HA 0.151 4.272 4.120 0.000 0.000 0.268 148 V C 0.741 176.838 176.094 0.006 0.000 1.046 148 V CA -0.545 61.762 62.300 0.011 0.000 0.970 148 V CB 1.159 32.989 31.823 0.013 0.000 1.001 148 V HN 0.523 nan 8.190 nan 0.000 0.476 149 V N 5.906 125.819 119.914 -0.002 0.000 2.409 149 V HA 0.307 4.427 4.120 0.000 0.000 0.270 149 V C 1.113 177.202 176.094 -0.007 0.000 1.019 149 V CA 0.561 62.857 62.300 -0.006 0.000 1.066 149 V CB 0.080 31.890 31.823 -0.021 0.000 1.021 149 V HN 0.980 nan 8.190 nan 0.000 0.476 150 G N 4.448 113.248 108.800 -0.001 0.000 2.441 150 G HA2 0.644 4.604 3.960 0.000 0.000 0.334 150 G HA3 0.644 4.604 3.960 0.000 0.000 0.334 150 G C -0.603 174.296 174.900 -0.001 0.000 1.161 150 G CA -1.009 44.090 45.100 -0.002 0.000 0.935 150 G HN 0.568 nan 8.290 nan 0.000 0.488 151 L N 0.365 121.586 121.223 -0.003 0.000 2.426 151 L HA 0.416 4.756 4.340 0.000 0.000 0.271 151 L C 0.776 177.647 176.870 0.001 0.000 1.169 151 L CA 0.071 54.910 54.840 -0.002 0.000 0.836 151 L CB 1.397 43.455 42.059 -0.003 0.000 1.112 151 L HN 0.487 nan 8.230 nan 0.000 0.465 152 T N 3.101 117.657 114.554 0.002 0.000 2.903 152 T HA 0.542 4.892 4.350 0.000 0.000 0.299 152 T C -2.489 172.213 174.700 0.003 0.000 1.093 152 T CA -1.458 60.644 62.100 0.003 0.000 1.002 152 T CB 1.854 70.726 68.868 0.006 0.000 1.127 152 T HN 0.322 nan 8.240 nan 0.000 0.488 153 P HA 0.358 nan 4.420 nan 0.000 0.271 153 P C -0.863 176.439 177.300 0.003 0.000 1.238 153 P CA -0.328 62.774 63.100 0.003 0.000 0.794 153 P CB 0.440 32.141 31.700 0.002 0.000 0.959 154 V N 0.000 119.916 119.914 0.003 0.000 2.409 154 V HA 0.000 4.120 4.120 0.000 0.000 0.244 154 V CA 0.000 62.302 62.300 0.004 0.000 1.235 154 V CB 0.000 31.825 31.823 0.004 0.000 1.184 154 V HN 0.000 nan 8.190 nan 0.000 0.556