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 3i9e_1_H DATA FIRST_RESID 2 DATA SEQUENCE SRIGRLPIPV PKGVSVEVAP GRVKVKGPKG ELEVPVSPEM RVVVEEGVVR DATA SEQUENCE VERPSDERRH KSLHGLTRTL IANAVKGVSE GYSKELLIKG IGYRARLVGR DATA SEQUENCE ALELTVGFSH PVVVEPPEGI TFEVPEPTRV RVSGIDKQKV GQVAANIRAI DATA SEQUENCE RKPSAYHEKG IYYAGEPVRL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.601 174.600 0.001 0.000 1.055 2 S CA 0.000 58.203 58.200 0.004 0.000 1.107 2 S CB 0.000 63.202 63.200 0.003 0.000 0.593 3 R N 1.438 121.939 120.500 0.000 0.000 4.209 3 R HA -0.122 4.218 4.340 -0.000 0.000 0.120 3 R C 0.105 176.399 176.300 -0.010 0.000 0.331 3 R CA 0.876 56.973 56.100 -0.004 0.000 0.776 3 R CB -1.575 28.723 30.300 -0.005 0.000 1.228 3 R HN 0.455 nan 8.270 nan 0.000 0.322 4 I N 0.201 120.762 120.570 -0.014 0.000 2.325 4 I HA 0.317 4.487 4.170 -0.000 0.000 0.291 4 I C 1.137 177.223 176.117 -0.051 0.000 1.019 4 I CA -0.577 60.708 61.300 -0.025 0.000 1.302 4 I CB 1.167 39.156 38.000 -0.018 0.000 1.401 4 I HN 0.509 nan 8.210 nan 0.000 0.485 5 G N 6.607 115.379 108.800 -0.047 0.000 2.843 5 G HA2 0.149 4.109 3.960 -0.000 0.000 0.275 5 G HA3 0.149 4.109 3.960 -0.000 0.000 0.275 5 G C 0.908 175.750 174.900 -0.097 0.000 0.709 5 G CA -0.295 44.770 45.100 -0.058 0.000 2.089 5 G HN 0.950 nan 8.290 nan 0.000 0.571 6 R N 0.058 120.460 120.500 -0.163 0.000 2.871 6 R HA 0.107 4.447 4.340 -0.000 0.000 0.176 6 R C 1.111 177.122 176.300 -0.481 0.000 0.830 6 R CA -0.111 55.788 56.100 -0.335 0.000 1.160 6 R CB -0.196 29.888 30.300 -0.359 0.000 1.614 6 R HN 0.294 nan 8.270 nan 0.000 0.596 7 L N 0.639 121.679 121.223 -0.304 0.000 2.791 7 L HA 0.547 4.887 4.340 -0.000 0.000 0.239 7 L C -1.605 175.219 176.870 -0.076 0.000 1.203 7 L CA -1.293 53.444 54.840 -0.172 0.000 1.002 7 L CB -0.414 41.614 42.059 -0.051 0.000 1.295 7 L HN 0.019 nan 8.230 nan 0.000 0.504 8 P HA 0.228 nan 4.420 nan 0.000 0.224 8 P C 0.025 177.309 177.300 -0.027 0.000 1.190 8 P CA 0.421 63.496 63.100 -0.041 0.000 0.644 8 P CB 0.810 32.486 31.700 -0.039 0.000 0.895 9 I N -5.277 115.280 120.570 -0.022 0.000 2.767 9 I HA 0.222 4.392 4.170 -0.000 0.000 0.281 9 I C -2.969 173.143 176.117 -0.009 0.000 1.532 9 I CA -1.790 59.503 61.300 -0.011 0.000 1.103 9 I CB 1.118 39.114 38.000 -0.006 0.000 1.466 9 I HN -0.023 nan 8.210 nan 0.000 0.421 10 P HA 0.295 nan 4.420 nan 0.000 0.248 10 P C -0.187 177.112 177.300 -0.003 0.000 1.331 10 P CA 0.456 63.554 63.100 -0.002 0.000 0.699 10 P CB 0.340 32.041 31.700 0.002 0.000 1.196 11 V N -7.978 111.935 119.914 -0.002 0.000 3.290 11 V HA 0.467 4.587 4.120 -0.000 0.000 0.287 11 V C -2.742 173.349 176.094 -0.004 0.000 1.855 11 V CA -0.763 61.535 62.300 -0.004 0.000 0.980 11 V CB 0.559 32.378 31.823 -0.006 0.000 1.151 11 V HN 0.426 nan 8.190 nan 0.000 0.484 12 P HA 0.424 nan 4.420 nan 0.000 0.320 12 P C -1.961 175.332 177.300 -0.011 0.000 1.044 12 P CA 0.321 63.416 63.100 -0.008 0.000 1.045 12 P CB 1.036 32.732 31.700 -0.005 0.000 1.617 13 K N -0.379 120.015 120.400 -0.010 0.000 4.685 13 K HA 0.049 4.369 4.320 -0.000 0.000 0.926 13 K C 0.621 177.214 176.600 -0.012 0.000 1.632 13 K CA 0.941 57.222 56.287 -0.011 0.000 1.408 13 K CB -2.315 30.178 32.500 -0.013 0.000 2.811 13 K HN 1.088 nan 8.250 nan 0.000 0.212 14 G N -0.553 108.241 108.800 -0.010 0.000 2.175 14 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.265 14 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.265 14 G C 0.196 175.090 174.900 -0.010 0.000 0.979 14 G CA 0.799 45.893 45.100 -0.010 0.000 0.663 14 G HN 1.416 nan 8.290 nan 0.000 0.533 15 V N -2.307 117.601 119.914 -0.009 0.000 2.914 15 V HA 0.962 5.082 4.120 -0.000 0.000 0.314 15 V C 0.305 176.395 176.094 -0.005 0.000 1.084 15 V CA 0.116 62.411 62.300 -0.008 0.000 0.963 15 V CB 1.703 33.520 31.823 -0.010 0.000 1.025 15 V HN 1.339 nan 8.190 nan 0.000 0.432 16 S N 2.167 117.865 115.700 -0.004 0.000 2.745 16 S HA 0.905 5.375 4.470 -0.000 0.000 0.292 16 S C -0.680 173.919 174.600 -0.001 0.000 1.127 16 S CA -0.451 57.747 58.200 -0.002 0.000 1.007 16 S CB 1.808 65.007 63.200 -0.002 0.000 1.165 16 S HN 1.653 nan 8.310 nan 0.000 0.544 17 V N 1.869 121.783 119.914 0.000 0.000 2.739 17 V HA 0.419 4.539 4.120 -0.000 0.000 0.293 17 V C -1.600 174.495 176.094 0.001 0.000 1.199 17 V CA -0.685 61.615 62.300 0.001 0.000 0.931 17 V CB 1.884 33.708 31.823 0.002 0.000 1.052 17 V HN 0.922 nan 8.190 nan 0.000 0.441 18 E N 3.297 123.498 120.200 0.001 0.000 2.191 18 E HA 0.634 4.984 4.350 -0.000 0.000 0.274 18 E C -0.841 175.759 176.600 0.001 0.000 0.948 18 E CA -0.676 55.724 56.400 0.000 0.000 0.802 18 E CB 2.783 32.483 29.700 0.000 0.000 1.137 18 E HN 0.342 nan 8.360 nan 0.000 0.397 19 V N 1.996 121.910 119.914 -0.000 0.000 2.250 19 V HA 0.414 4.534 4.120 -0.000 0.000 0.268 19 V C 0.205 176.297 176.094 -0.002 0.000 1.043 19 V CA -0.684 61.616 62.300 -0.001 0.000 0.814 19 V CB 0.755 32.577 31.823 -0.001 0.000 1.072 19 V HN 0.741 nan 8.190 nan 0.000 0.451 20 A N 5.644 128.463 122.820 -0.002 0.000 2.272 20 A HA 0.722 5.042 4.320 -0.000 0.000 0.275 20 A C -1.456 176.125 177.584 -0.005 0.000 1.096 20 A CA -1.354 50.681 52.037 -0.003 0.000 0.822 20 A CB 0.276 19.274 19.000 -0.003 0.000 1.088 20 A HN 0.595 nan 8.150 nan 0.000 0.495 21 P HA 0.116 nan 4.420 nan 0.000 0.239 21 P C 0.560 177.854 177.300 -0.010 0.000 1.184 21 P CA 1.455 64.550 63.100 -0.009 0.000 0.760 21 P CB 0.345 32.040 31.700 -0.009 0.000 0.884 22 G N -0.644 108.152 108.800 -0.007 0.000 5.284 22 G HA2 0.246 4.206 3.960 -0.000 0.000 0.236 22 G HA3 0.246 4.206 3.960 -0.000 0.000 0.236 22 G C -0.145 174.753 174.900 -0.003 0.000 0.870 22 G CA -0.394 44.702 45.100 -0.006 0.000 0.724 22 G HN 0.299 nan 8.290 nan 0.000 0.336 23 R N -1.902 118.596 120.500 -0.002 0.000 2.829 23 R HA 0.545 4.885 4.340 -0.000 0.000 0.284 23 R C -2.043 174.257 176.300 0.001 0.000 1.006 23 R CA -0.735 55.365 56.100 -0.000 0.000 0.844 23 R CB 0.744 31.044 30.300 -0.000 0.000 1.309 23 R HN 0.591 nan 8.270 nan 0.000 0.494 24 V N -1.572 118.343 119.914 0.003 0.000 2.559 24 V HA 0.486 4.606 4.120 -0.000 0.000 0.289 24 V C -0.771 175.326 176.094 0.004 0.000 1.036 24 V CA -1.058 61.245 62.300 0.004 0.000 0.887 24 V CB 1.493 33.319 31.823 0.006 0.000 1.022 24 V HN 0.728 nan 8.190 nan 0.000 0.442 25 K N 3.320 123.721 120.400 0.003 0.000 2.363 25 K HA 0.359 4.679 4.320 -0.000 0.000 0.289 25 K C 0.616 177.218 176.600 0.003 0.000 1.063 25 K CA -0.005 56.284 56.287 0.003 0.000 0.967 25 K CB 1.870 34.370 32.500 0.001 0.000 0.987 25 K HN 0.623 nan 8.250 nan 0.000 0.473 26 V N 3.807 123.724 119.914 0.005 0.000 2.278 26 V HA -0.138 3.982 4.120 -0.000 0.000 0.231 26 V C -0.441 175.654 176.094 0.002 0.000 1.048 26 V CA 1.752 64.055 62.300 0.005 0.000 1.015 26 V CB -0.315 31.514 31.823 0.010 0.000 0.652 26 V HN 1.054 nan 8.190 nan 0.000 0.466 27 K N -0.842 119.559 120.400 0.002 0.000 5.875 27 K HA 0.195 4.515 4.320 -0.000 0.000 0.758 27 K C -0.792 175.806 176.600 -0.004 0.000 2.396 27 K CA 0.974 57.261 56.287 -0.001 0.000 1.789 27 K CB -1.786 30.713 32.500 -0.002 0.000 2.723 27 K HN 1.308 nan 8.250 nan 0.000 0.169 28 G N 2.248 111.044 108.800 -0.006 0.000 2.663 28 G HA2 0.645 4.605 3.960 -0.000 0.000 0.299 28 G HA3 0.645 4.605 3.960 -0.000 0.000 0.299 28 G C -2.364 172.529 174.900 -0.012 0.000 1.372 28 G CA -0.493 44.600 45.100 -0.011 0.000 0.781 28 G HN 0.455 nan 8.290 nan 0.000 0.491 29 P HA -0.077 nan 4.420 nan 0.000 0.224 29 P C 0.624 177.914 177.300 -0.017 0.000 1.142 29 P CA 1.160 64.250 63.100 -0.016 0.000 0.778 29 P CB 0.253 31.941 31.700 -0.019 0.000 0.764 30 K N -1.029 119.360 120.400 -0.018 0.000 2.413 30 K HA 0.439 4.759 4.320 -0.000 0.000 0.204 30 K C 0.837 177.430 176.600 -0.012 0.000 1.041 30 K CA 0.168 56.445 56.287 -0.018 0.000 1.082 30 K CB 1.282 33.767 32.500 -0.025 0.000 0.871 30 K HN 0.162 nan 8.250 nan 0.000 0.535 31 G N 1.689 110.484 108.800 -0.009 0.000 2.315 31 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.296 31 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.296 31 G C -1.952 172.946 174.900 -0.003 0.000 1.289 31 G CA -0.969 44.128 45.100 -0.006 0.000 0.996 31 G HN 0.100 nan 8.290 nan 0.000 0.487 32 E N -0.852 119.348 120.200 -0.001 0.000 2.359 32 E HA 0.875 5.225 4.350 -0.000 0.000 0.266 32 E C -0.591 176.013 176.600 0.006 0.000 0.920 32 E CA -1.001 55.400 56.400 0.002 0.000 0.788 32 E CB 1.882 31.582 29.700 0.000 0.000 1.279 32 E HN 0.802 nan 8.360 nan 0.000 0.438 33 L N -0.078 121.150 121.223 0.008 0.000 2.415 33 L HA 0.557 4.897 4.340 -0.000 0.000 0.256 33 L C -0.680 176.195 176.870 0.008 0.000 1.010 33 L CA -0.858 53.989 54.840 0.011 0.000 0.826 33 L CB 2.454 44.526 42.059 0.022 0.000 1.405 33 L HN 0.719 nan 8.230 nan 0.000 0.410 34 E N 1.333 121.538 120.200 0.007 0.000 3.132 34 E HA 0.278 4.628 4.350 -0.000 0.000 0.241 34 E C -1.532 175.071 176.600 0.005 0.000 1.196 34 E CA -0.368 56.035 56.400 0.005 0.000 0.869 34 E CB 1.556 31.258 29.700 0.002 0.000 1.387 34 E HN 0.333 nan 8.360 nan 0.000 0.393 35 V N 5.565 125.483 119.914 0.007 0.000 2.450 35 V HA 0.126 4.246 4.120 -0.000 0.000 0.281 35 V C -1.878 174.219 176.094 0.004 0.000 1.019 35 V CA -0.735 61.569 62.300 0.006 0.000 1.062 35 V CB 0.479 32.308 31.823 0.010 0.000 0.979 35 V HN 0.535 nan 8.190 nan 0.000 0.477 36 P HA 0.399 nan 4.420 nan 0.000 0.297 36 P C -0.948 176.354 177.300 0.002 0.000 1.331 36 P CA -0.192 62.909 63.100 0.001 0.000 0.803 36 P CB 1.686 33.386 31.700 0.000 0.000 0.929 37 V N 1.909 121.824 119.914 0.001 0.000 2.919 37 V HA 0.509 4.629 4.120 -0.000 0.000 0.316 37 V C 0.774 176.866 176.094 -0.003 0.000 1.077 37 V CA -1.042 61.259 62.300 0.002 0.000 0.977 37 V CB 1.478 33.303 31.823 0.003 0.000 1.039 37 V HN 0.651 nan 8.190 nan 0.000 0.441 38 S N 1.296 116.993 115.700 -0.005 0.000 2.564 38 S HA 0.238 4.708 4.470 -0.000 0.000 0.278 38 S C -1.816 172.770 174.600 -0.023 0.000 1.333 38 S CA -0.701 57.493 58.200 -0.010 0.000 1.048 38 S CB 0.767 63.962 63.200 -0.009 0.000 0.900 38 S HN 0.630 nan 8.310 nan 0.000 0.505 39 P HA -0.061 nan 4.420 nan 0.000 0.223 39 P C 0.295 177.566 177.300 -0.048 0.000 1.144 39 P CA 1.049 64.132 63.100 -0.028 0.000 0.783 39 P CB 0.079 31.767 31.700 -0.019 0.000 0.771 40 E N -1.218 118.942 120.200 -0.068 0.000 2.351 40 E HA 0.348 4.698 4.350 -0.000 0.000 0.255 40 E C 0.447 176.959 176.600 -0.145 0.000 1.188 40 E CA -0.656 55.667 56.400 -0.128 0.000 0.940 40 E CB 0.180 29.773 29.700 -0.178 0.000 1.094 40 E HN -0.172 nan 8.360 nan 0.000 0.474 41 M N -0.532 118.940 119.600 -0.213 0.000 7.319 41 M HA -0.311 4.169 4.480 -0.000 0.000 0.160 41 M C -0.838 175.403 176.300 -0.099 0.000 0.480 41 M CA 1.582 56.773 55.300 -0.181 0.000 1.311 41 M CB -0.289 32.223 32.600 -0.146 0.000 0.421 41 M HN 0.819 nan 8.290 nan 0.000 0.192 42 R N -1.435 119.028 120.500 -0.062 0.000 2.664 42 R HA 0.731 5.071 4.340 -0.000 0.000 0.260 42 R C -1.812 174.485 176.300 -0.005 0.000 1.062 42 R CA -1.172 54.910 56.100 -0.031 0.000 0.902 42 R CB 0.925 31.204 30.300 -0.035 0.000 1.258 42 R HN 0.637 nan 8.270 nan 0.000 0.465 43 V N 0.534 120.447 119.914 -0.001 0.000 2.539 43 V HA 0.755 4.875 4.120 -0.000 0.000 0.292 43 V C 0.148 176.245 176.094 0.005 0.000 1.045 43 V CA -0.733 61.572 62.300 0.008 0.000 0.945 43 V CB 1.274 33.102 31.823 0.007 0.000 0.993 43 V HN 0.701 nan 8.190 nan 0.000 0.464 44 V N 3.848 123.767 119.914 0.009 0.000 2.462 44 V HA 0.586 4.706 4.120 -0.000 0.000 0.288 44 V C -0.551 175.547 176.094 0.006 0.000 1.020 44 V CA -0.534 61.770 62.300 0.006 0.000 0.857 44 V CB 1.647 33.474 31.823 0.007 0.000 1.013 44 V HN 0.888 nan 8.190 nan 0.000 0.431 45 V N 6.851 126.767 119.914 0.004 0.000 2.455 45 V HA 0.533 4.653 4.120 -0.000 0.000 0.273 45 V C 0.369 176.465 176.094 0.003 0.000 1.045 45 V CA 0.476 62.778 62.300 0.003 0.000 0.976 45 V CB 0.951 32.775 31.823 0.002 0.000 0.993 45 V HN 1.080 nan 8.190 nan 0.000 0.475 46 E N 3.896 124.098 120.200 0.003 0.000 2.334 46 E HA 0.377 4.727 4.350 -0.000 0.000 0.256 46 E C -0.623 175.978 176.600 0.001 0.000 0.958 46 E CA -0.987 55.415 56.400 0.002 0.000 0.821 46 E CB 0.916 30.618 29.700 0.003 0.000 1.269 46 E HN 0.583 nan 8.360 nan 0.000 0.413 47 E N 0.763 120.964 120.200 0.001 0.000 2.406 47 E HA -0.063 4.287 4.350 -0.000 0.000 0.247 47 E C 0.467 177.066 176.600 -0.001 0.000 1.160 47 E CA 0.958 57.358 56.400 -0.000 0.000 0.950 47 E CB -0.252 29.448 29.700 -0.000 0.000 0.993 47 E HN 0.817 nan 8.360 nan 0.000 0.472 48 G N 2.420 111.220 108.800 -0.001 0.000 2.220 48 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.269 48 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.269 48 G C 0.486 175.385 174.900 -0.002 0.000 0.977 48 G CA 0.736 45.834 45.100 -0.002 0.000 0.634 48 G HN 0.681 nan 8.290 nan 0.000 0.539 49 V N -3.682 116.232 119.914 -0.000 0.000 3.271 49 V HA 0.963 5.083 4.120 -0.000 0.000 0.305 49 V C -0.005 176.091 176.094 0.002 0.000 1.303 49 V CA -0.327 61.973 62.300 0.000 0.000 1.038 49 V CB 1.826 33.649 31.823 0.001 0.000 1.197 49 V HN 1.728 nan 8.190 nan 0.000 0.478 50 V N 0.421 120.337 119.914 0.004 0.000 2.818 50 V HA 0.543 4.663 4.120 -0.000 0.000 0.283 50 V C -0.666 175.434 176.094 0.010 0.000 1.366 50 V CA -0.355 61.949 62.300 0.007 0.000 0.934 50 V CB 1.694 33.521 31.823 0.006 0.000 1.100 50 V HN 1.089 nan 8.190 nan 0.000 0.447 51 R N 3.501 124.011 120.500 0.016 0.000 2.606 51 R HA 0.900 5.240 4.340 -0.000 0.000 0.249 51 R C -1.206 175.119 176.300 0.041 0.000 1.127 51 R CA -0.732 55.384 56.100 0.027 0.000 1.133 51 R CB 2.085 32.405 30.300 0.033 0.000 1.243 51 R HN 0.512 nan 8.270 nan 0.000 0.558 52 V N 1.485 121.446 119.914 0.078 0.000 2.532 52 V HA 0.178 4.298 4.120 -0.000 0.000 0.294 52 V C -1.005 175.221 176.094 0.219 0.000 1.036 52 V CA -0.595 61.773 62.300 0.113 0.000 0.876 52 V CB 1.578 33.476 31.823 0.125 0.000 1.012 52 V HN 0.615 nan 8.190 nan 0.000 0.432 53 E N 4.438 124.688 120.200 0.084 0.000 2.232 53 E HA 0.691 5.041 4.350 -0.000 0.000 0.264 53 E C -0.313 176.167 176.600 -0.200 0.000 0.973 53 E CA -0.802 55.603 56.400 0.009 0.000 0.849 53 E CB 1.546 31.245 29.700 -0.002 0.000 1.198 53 E HN 0.703 nan 8.360 nan 0.000 0.407 54 R N 2.315 122.602 120.500 -0.355 0.000 2.740 54 R HA 0.558 4.898 4.340 -0.000 0.000 0.282 54 R C -1.932 174.228 176.300 -0.233 0.000 0.969 54 R CA -1.544 54.312 56.100 -0.406 0.000 0.918 54 R CB 1.178 31.104 30.300 -0.623 0.000 1.175 54 R HN 0.278 nan 8.270 nan 0.000 0.464 55 P HA -0.191 nan 4.420 nan 0.000 0.202 55 P C 0.523 177.839 177.300 0.026 0.000 1.171 55 P CA 1.094 64.121 63.100 -0.122 0.000 0.925 55 P CB -0.095 31.489 31.700 -0.193 0.000 0.760 56 S N -1.088 114.757 115.700 0.243 0.000 2.590 56 S HA 0.270 4.740 4.470 -0.000 0.000 0.282 56 S C 0.357 175.045 174.600 0.147 0.000 1.136 56 S CA -0.453 57.857 58.200 0.184 0.000 1.030 56 S CB 0.377 63.656 63.200 0.132 0.000 1.195 56 S HN -0.070 nan 8.310 nan 0.000 0.506 57 D N 0.341 120.778 120.400 0.062 0.000 2.538 57 D HA 0.294 4.934 4.640 -0.000 0.000 0.231 57 D C -0.704 175.593 176.300 -0.005 0.000 1.229 57 D CA -0.145 53.879 54.000 0.039 0.000 0.828 57 D CB 0.120 40.936 40.800 0.028 0.000 1.035 57 D HN 0.560 nan 8.370 nan 0.000 0.495 58 E N 1.112 121.266 120.200 -0.077 0.000 2.366 58 E HA 0.055 4.405 4.350 -0.000 0.000 0.266 58 E C 1.383 177.920 176.600 -0.107 0.000 1.015 58 E CA -0.250 56.061 56.400 -0.148 0.000 0.906 58 E CB 1.294 30.804 29.700 -0.317 0.000 0.979 58 E HN -0.092 nan 8.360 nan 0.000 0.443 59 R N 3.163 123.627 120.500 -0.059 0.000 2.208 59 R HA -0.298 4.042 4.340 -0.000 0.000 0.262 59 R C 1.906 178.196 176.300 -0.018 0.000 1.166 59 R CA 1.923 58.008 56.100 -0.025 0.000 0.987 59 R CB -0.192 30.093 30.300 -0.024 0.000 0.887 59 R HN 0.538 nan 8.270 nan 0.000 0.459 60 R N -0.929 119.534 120.500 -0.061 0.000 2.115 60 R HA -0.089 4.251 4.340 -0.000 0.000 0.226 60 R C 1.879 178.220 176.300 0.067 0.000 1.100 60 R CA 1.390 57.476 56.100 -0.024 0.000 0.980 60 R CB -0.084 30.180 30.300 -0.060 0.000 0.875 60 R HN 0.517 nan 8.270 nan 0.000 0.445 61 H N -0.301 118.764 119.070 -0.007 0.000 2.372 61 H HA 0.017 4.573 4.556 -0.000 0.000 0.301 61 H C 1.903 177.234 175.328 0.005 0.000 1.065 61 H CA 1.013 57.048 56.048 -0.021 0.000 1.364 61 H CB 0.297 30.027 29.762 -0.053 0.000 1.406 61 H HN 0.121 nan 8.280 nan 0.000 0.521 62 K N 0.670 121.162 120.400 0.152 0.000 2.015 62 K HA -0.165 4.155 4.320 -0.000 0.000 0.216 62 K C 2.382 179.063 176.600 0.134 0.000 1.052 62 K CA 1.794 58.166 56.287 0.142 0.000 0.937 62 K CB -0.225 32.331 32.500 0.093 0.000 0.719 62 K HN 0.095 nan 8.250 nan 0.000 0.446 63 S N 1.272 117.026 115.700 0.090 0.000 2.407 63 S HA -0.144 4.326 4.470 -0.000 0.000 0.235 63 S C 1.763 176.411 174.600 0.080 0.000 1.036 63 S CA 1.026 59.267 58.200 0.069 0.000 1.013 63 S CB -0.133 63.095 63.200 0.047 0.000 0.820 63 S HN 0.253 nan 8.310 nan 0.000 0.476 64 L N -0.372 120.912 121.223 0.101 0.000 2.446 64 L HA 0.057 4.397 4.340 -0.000 0.000 0.219 64 L C 2.149 179.094 176.870 0.125 0.000 1.116 64 L CA 0.499 55.392 54.840 0.088 0.000 0.844 64 L CB -0.201 41.902 42.059 0.074 0.000 0.970 64 L HN 0.473 nan 8.230 nan 0.000 0.457 65 H N -0.606 118.479 119.070 0.025 0.000 2.267 65 H HA -0.150 4.406 4.556 -0.000 0.000 0.302 65 H C 2.029 177.362 175.328 0.008 0.000 1.056 65 H CA 1.155 57.210 56.048 0.012 0.000 1.269 65 H CB 0.052 29.826 29.762 0.020 0.000 1.385 65 H HN 0.326 nan 8.280 nan 0.000 0.501 66 G N 1.388 110.226 108.800 0.063 0.000 2.599 66 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.219 66 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.219 66 G C 1.673 176.574 174.900 0.001 0.000 1.193 66 G CA 1.220 46.301 45.100 -0.031 0.000 0.778 66 G HN 0.392 nan 8.290 nan 0.000 0.589 67 L N 0.920 122.160 121.223 0.028 0.000 2.030 67 L HA -0.190 4.150 4.340 -0.000 0.000 0.222 67 L C 2.893 179.776 176.870 0.022 0.000 1.082 67 L CA 3.089 57.942 54.840 0.021 0.000 0.785 67 L CB -1.316 40.760 42.059 0.029 0.000 0.895 67 L HN 0.285 nan 8.230 nan 0.000 0.439 68 T N -0.530 114.050 114.554 0.043 0.000 2.643 68 T HA -0.235 4.115 4.350 -0.000 0.000 0.264 68 T C 1.825 176.542 174.700 0.028 0.000 1.045 68 T CA 1.670 63.795 62.100 0.043 0.000 1.155 68 T CB -0.309 68.604 68.868 0.074 0.000 0.863 68 T HN 0.367 nan 8.240 nan 0.000 0.420 69 R N 1.473 121.984 120.500 0.018 0.000 2.148 69 R HA -0.135 4.205 4.340 -0.000 0.000 0.230 69 R C 2.365 178.661 176.300 -0.007 0.000 1.120 69 R CA 2.699 58.792 56.100 -0.012 0.000 0.902 69 R CB -1.498 28.757 30.300 -0.076 0.000 0.839 69 R HN 0.309 nan 8.270 nan 0.000 0.431 70 T N 1.916 116.461 114.554 -0.015 0.000 2.592 70 T HA -0.227 4.123 4.350 -0.000 0.000 0.267 70 T C 1.735 176.437 174.700 0.004 0.000 1.060 70 T CA 1.847 63.943 62.100 -0.006 0.000 1.167 70 T CB -0.636 68.225 68.868 -0.012 0.000 0.863 70 T HN 0.238 nan 8.240 nan 0.000 0.431 71 L N 0.752 121.976 121.223 0.002 0.000 1.991 71 L HA -0.146 4.194 4.340 -0.000 0.000 0.221 71 L C 2.298 179.176 176.870 0.014 0.000 1.079 71 L CA 1.691 56.533 54.840 0.003 0.000 0.778 71 L CB -0.851 41.211 42.059 0.004 0.000 0.893 71 L HN 0.344 nan 8.230 nan 0.000 0.437 72 I N -1.062 119.518 120.570 0.016 0.000 2.127 72 I HA -0.367 3.803 4.170 -0.000 0.000 0.241 72 I C 2.574 178.707 176.117 0.027 0.000 1.075 72 I CA 1.382 62.694 61.300 0.019 0.000 1.334 72 I CB -0.581 37.429 38.000 0.016 0.000 1.040 72 I HN 0.426 nan 8.210 nan 0.000 0.405 73 A N 1.110 123.945 122.820 0.024 0.000 1.915 73 A HA -0.307 4.013 4.320 -0.000 0.000 0.220 73 A C 2.006 179.627 177.584 0.061 0.000 1.198 73 A CA 2.453 54.509 52.037 0.031 0.000 0.647 73 A CB -0.920 18.094 19.000 0.024 0.000 0.825 73 A HN 0.494 nan 8.150 nan 0.000 0.456 74 N N 0.349 119.099 118.700 0.084 0.000 2.104 74 N HA -0.144 4.596 4.740 -0.000 0.000 0.190 74 N C 1.891 177.500 175.510 0.165 0.000 1.024 74 N CA 1.675 54.830 53.050 0.175 0.000 0.853 74 N CB -0.734 37.819 38.487 0.110 0.000 1.008 74 N HN 0.522 nan 8.380 nan 0.000 0.424 75 A N 1.019 123.893 122.820 0.090 0.000 1.908 75 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 75 A C 2.539 180.150 177.584 0.046 0.000 1.181 75 A CA 1.542 53.618 52.037 0.066 0.000 0.627 75 A CB -0.848 18.175 19.000 0.037 0.000 0.818 75 A HN 0.107 nan 8.150 nan 0.000 0.445 76 V N 0.336 120.270 119.914 0.034 0.000 2.216 76 V HA -0.232 3.888 4.120 -0.000 0.000 0.243 76 V C 2.306 178.398 176.094 -0.004 0.000 1.044 76 V CA 2.171 64.479 62.300 0.013 0.000 0.995 76 V CB -0.633 31.196 31.823 0.009 0.000 0.633 76 V HN 0.660 nan 8.190 nan 0.000 0.446 77 K N 0.516 120.912 120.400 -0.007 0.000 2.668 77 K HA -0.011 4.309 4.320 -0.000 0.000 0.204 77 K C 1.461 177.973 176.600 -0.147 0.000 1.016 77 K CA 0.660 56.907 56.287 -0.068 0.000 1.131 77 K CB -0.290 32.175 32.500 -0.058 0.000 0.891 77 K HN 0.546 nan 8.250 nan 0.000 0.499 78 G N -0.233 108.539 108.800 -0.046 0.000 2.724 78 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.205 78 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.205 78 G C 1.028 175.905 174.900 -0.039 0.000 1.112 78 G CA 0.228 45.317 45.100 -0.018 0.000 0.793 78 G HN 0.240 nan 8.290 nan 0.000 0.526 79 V N 0.046 119.943 119.914 -0.028 0.000 3.649 79 V HA 0.328 4.448 4.120 -0.000 0.000 0.275 79 V C 0.670 176.738 176.094 -0.043 0.000 1.281 79 V CA 0.476 62.761 62.300 -0.026 0.000 1.143 79 V CB -0.301 31.515 31.823 -0.011 0.000 0.892 79 V HN 0.335 nan 8.190 nan 0.000 0.441 80 S N -0.231 115.428 115.700 -0.068 0.000 2.279 80 S HA 0.646 5.116 4.470 -0.000 0.000 0.176 80 S C -0.602 173.930 174.600 -0.113 0.000 1.554 80 S CA -0.350 57.808 58.200 -0.071 0.000 1.242 80 S CB 0.618 63.785 63.200 -0.055 0.000 1.163 80 S HN 0.465 nan 8.310 nan 0.000 0.449 81 E N 0.257 120.384 120.200 -0.121 0.000 6.912 81 E HA -0.027 4.323 4.350 -0.000 0.000 0.189 81 E C 0.047 176.475 176.600 -0.286 0.000 1.039 81 E CA 0.862 57.163 56.400 -0.164 0.000 1.563 81 E CB -1.270 28.332 29.700 -0.164 0.000 0.928 81 E HN 0.964 nan 8.360 nan 0.000 0.296 82 G N 3.248 111.922 108.800 -0.209 0.000 3.515 82 G HA2 0.444 4.404 3.960 -0.000 0.000 0.288 82 G HA3 0.444 4.404 3.960 -0.000 0.000 0.288 82 G C -0.631 174.207 174.900 -0.103 0.000 1.012 82 G CA -0.301 44.669 45.100 -0.217 0.000 1.689 82 G HN 0.449 nan 8.290 nan 0.000 0.572 83 Y N 0.012 120.302 120.300 -0.017 0.000 2.525 83 Y HA -0.325 4.225 4.550 -0.000 0.000 0.088 83 Y C 1.699 177.591 175.900 -0.014 0.000 1.715 83 Y CA 0.489 58.578 58.100 -0.018 0.000 1.405 83 Y CB -1.128 37.317 38.460 -0.025 0.000 2.050 83 Y HN 0.671 nan 8.280 nan 0.000 0.258 84 S N 0.763 116.536 115.700 0.120 0.000 2.215 84 S HA 0.552 5.022 4.470 -0.000 0.000 0.153 84 S C 0.055 174.705 174.600 0.083 0.000 1.352 84 S CA 0.690 58.937 58.200 0.077 0.000 2.310 84 S CB 0.274 63.507 63.200 0.054 0.000 0.348 84 S HN 0.775 nan 8.310 nan 0.000 0.354 85 K N 1.134 121.573 120.400 0.065 0.000 1.735 85 K HA -0.022 4.298 4.320 -0.000 0.000 1.049 85 K C 0.291 176.945 176.600 0.090 0.000 0.760 85 K CA 0.701 57.020 56.287 0.055 0.000 0.857 85 K CB -1.090 31.437 32.500 0.046 0.000 3.476 85 K HN 0.745 nan 8.250 nan 0.000 0.109 86 E N 3.877 124.132 120.200 0.092 0.000 4.419 86 E HA -0.003 4.347 4.350 -0.000 0.000 0.578 86 E C 0.066 176.755 176.600 0.147 0.000 0.554 86 E CA 0.740 57.208 56.400 0.114 0.000 3.917 86 E CB 0.015 29.785 29.700 0.116 0.000 1.893 86 E HN 0.627 nan 8.360 nan 0.000 0.303 87 L N -0.026 121.299 121.223 0.170 0.000 1.202 87 L HA -0.104 4.236 4.340 -0.000 0.000 0.636 87 L C -1.216 175.734 176.870 0.134 0.000 1.032 87 L CA -0.451 54.492 54.840 0.171 0.000 1.333 87 L CB -0.696 41.456 42.059 0.154 0.000 2.198 87 L HN 0.315 nan 8.230 nan 0.000 1.058 88 L N 3.265 124.577 121.223 0.148 0.000 2.331 88 L HA 0.592 4.932 4.340 -0.000 0.000 0.275 88 L C 0.674 177.638 176.870 0.157 0.000 1.022 88 L CA -0.573 54.336 54.840 0.115 0.000 0.812 88 L CB 1.358 43.461 42.059 0.074 0.000 1.257 88 L HN 0.460 nan 8.230 nan 0.000 0.435 89 I N -0.450 120.201 120.570 0.136 0.000 2.682 89 I HA 0.205 4.375 4.170 -0.000 0.000 0.302 89 I C 0.317 176.540 176.117 0.176 0.000 1.180 89 I CA -0.548 60.874 61.300 0.203 0.000 1.146 89 I CB -0.344 37.768 38.000 0.187 0.000 1.756 89 I HN 0.603 nan 8.210 nan 0.000 0.559 90 K N 3.357 123.797 120.400 0.067 0.000 1.915 90 K HA 0.241 4.561 4.320 -0.000 0.000 0.205 90 K C 0.452 177.031 176.600 -0.035 0.000 1.122 90 K CA 0.292 56.509 56.287 -0.117 0.000 1.308 90 K CB -0.631 31.558 32.500 -0.519 0.000 1.052 90 K HN 0.813 nan 8.250 nan 0.000 0.238 91 G N 1.179 109.956 108.800 -0.037 0.000 2.728 91 G HA2 0.311 4.271 3.960 -0.000 0.000 0.294 91 G HA3 0.311 4.271 3.960 -0.000 0.000 0.294 91 G C 0.402 175.030 174.900 -0.454 0.000 1.398 91 G CA -0.950 43.968 45.100 -0.302 0.000 1.183 91 G HN 0.140 nan 8.290 nan 0.000 0.578 92 I N 2.343 122.646 120.570 -0.446 0.000 4.557 92 I HA -0.265 3.905 4.170 -0.000 0.000 0.082 92 I C 2.897 178.905 176.117 -0.182 0.000 0.675 92 I CA 2.501 63.626 61.300 -0.293 0.000 0.819 92 I CB -0.641 37.199 38.000 -0.268 0.000 0.692 92 I HN 0.604 nan 8.210 nan 0.000 0.291 93 G N -0.272 108.452 108.800 -0.127 0.000 2.564 93 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 93 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 93 G C 0.291 175.331 174.900 0.234 0.000 1.120 93 G CA 0.282 45.420 45.100 0.063 0.000 0.752 93 G HN 0.279 nan 8.290 nan 0.000 0.558 94 Y N 1.077 121.384 120.300 0.010 0.000 2.544 94 Y HA 0.352 4.902 4.550 -0.000 0.000 0.330 94 Y C 1.177 177.086 175.900 0.015 0.000 1.136 94 Y CA -1.013 57.098 58.100 0.020 0.000 1.417 94 Y CB 0.097 38.577 38.460 0.034 0.000 1.229 94 Y HN 0.368 nan 8.280 nan 0.000 0.532 95 R N 0.981 121.575 120.500 0.157 0.000 2.734 95 R HA 0.970 5.310 4.340 -0.000 0.000 0.271 95 R C -1.976 174.345 176.300 0.036 0.000 1.021 95 R CA -1.259 54.891 56.100 0.083 0.000 0.893 95 R CB 1.684 32.021 30.300 0.061 0.000 1.244 95 R HN 0.544 nan 8.270 nan 0.000 0.464 96 A N 1.701 124.532 122.820 0.019 0.000 2.374 96 A HA 0.693 5.013 4.320 -0.000 0.000 0.305 96 A C -0.805 176.771 177.584 -0.015 0.000 1.053 96 A CA -0.881 51.148 52.037 -0.013 0.000 0.726 96 A CB 1.614 20.601 19.000 -0.022 0.000 1.229 96 A HN 0.768 nan 8.150 nan 0.000 0.431 97 R N 0.098 120.580 120.500 -0.029 0.000 3.112 97 R HA 0.818 5.158 4.340 -0.000 0.000 0.227 97 R C -1.503 174.775 176.300 -0.035 0.000 1.519 97 R CA -0.820 55.267 56.100 -0.021 0.000 1.051 97 R CB 1.082 31.374 30.300 -0.013 0.000 1.652 97 R HN 0.557 nan 8.270 nan 0.000 0.517 98 L N -0.255 120.957 121.223 -0.018 0.000 2.434 98 L HA 0.523 4.863 4.340 -0.000 0.000 0.260 98 L C -1.786 175.083 176.870 -0.001 0.000 0.983 98 L CA -0.583 54.249 54.840 -0.013 0.000 0.820 98 L CB 2.588 44.653 42.059 0.011 0.000 1.361 98 L HN 0.302 nan 8.230 nan 0.000 0.410 99 V N 4.683 124.600 119.914 0.005 0.000 2.637 99 V HA 0.743 4.863 4.120 -0.000 0.000 0.274 99 V C 0.457 176.566 176.094 0.024 0.000 1.004 99 V CA 0.118 62.425 62.300 0.011 0.000 0.894 99 V CB 0.198 32.022 31.823 0.002 0.000 1.046 99 V HN 1.269 nan 8.190 nan 0.000 0.467 100 G N 4.161 112.979 108.800 0.030 0.000 2.520 100 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.248 100 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.248 100 G C 0.392 175.326 174.900 0.057 0.000 1.161 100 G CA 0.516 45.639 45.100 0.037 0.000 0.946 100 G HN 0.747 nan 8.290 nan 0.000 0.565 101 R N 1.062 121.608 120.500 0.078 0.000 2.586 101 R HA 0.601 4.941 4.340 -0.000 0.000 0.336 101 R C 0.569 177.001 176.300 0.221 0.000 1.060 101 R CA 0.805 56.979 56.100 0.123 0.000 1.079 101 R CB -0.201 30.154 30.300 0.092 0.000 1.317 101 R HN 1.007 nan 8.270 nan 0.000 0.568 102 A N 1.183 124.092 122.820 0.147 0.000 2.350 102 A HA 0.521 4.841 4.320 -0.000 0.000 0.324 102 A C -0.507 177.059 177.584 -0.029 0.000 1.118 102 A CA -0.852 51.258 52.037 0.121 0.000 0.783 102 A CB 0.883 19.929 19.000 0.077 0.000 1.236 102 A HN 0.390 nan 8.150 nan 0.000 0.457 103 L N -0.289 120.801 121.223 -0.222 0.000 2.322 103 L HA 0.737 5.077 4.340 -0.000 0.000 0.279 103 L C -0.077 176.686 176.870 -0.180 0.000 1.036 103 L CA -0.485 54.212 54.840 -0.238 0.000 0.807 103 L CB 1.588 43.406 42.059 -0.403 0.000 1.226 103 L HN 0.756 nan 8.230 nan 0.000 0.433 104 E N 5.706 125.838 120.200 -0.113 0.000 2.267 104 E HA 0.222 4.572 4.350 -0.000 0.000 0.241 104 E C -1.138 175.415 176.600 -0.079 0.000 0.950 104 E CA -0.822 55.528 56.400 -0.084 0.000 0.776 104 E CB 0.945 30.616 29.700 -0.048 0.000 1.207 104 E HN 0.671 nan 8.360 nan 0.000 0.436 105 L N 1.664 122.826 121.223 -0.102 0.000 2.379 105 L HA 0.604 4.944 4.340 -0.000 0.000 0.269 105 L C -0.028 176.789 176.870 -0.088 0.000 1.084 105 L CA -0.526 54.263 54.840 -0.085 0.000 0.802 105 L CB 0.179 42.181 42.059 -0.096 0.000 1.175 105 L HN 0.271 nan 8.230 nan 0.000 0.448 106 T N -0.583 113.929 114.554 -0.069 0.000 2.809 106 T HA 0.625 4.975 4.350 -0.000 0.000 0.284 106 T C 0.131 174.738 174.700 -0.155 0.000 0.992 106 T CA -0.266 61.787 62.100 -0.078 0.000 0.957 106 T CB 1.287 70.144 68.868 -0.019 0.000 0.942 106 T HN 1.075 nan 8.240 nan 0.000 0.439 107 V N -0.399 119.351 119.914 -0.273 0.000 3.028 107 V HA 0.791 4.911 4.120 -0.000 0.000 0.418 107 V C 0.760 176.324 176.094 -0.883 0.000 1.433 107 V CA 0.244 62.014 62.300 -0.883 0.000 1.543 107 V CB -0.298 31.083 31.823 -0.737 0.000 1.329 107 V HN 1.477 nan 8.190 nan 0.000 0.646 108 G N 0.924 109.546 108.800 -0.297 0.000 3.038 108 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.197 108 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.197 108 G C -0.156 174.698 174.900 -0.075 0.000 1.925 108 G CA -0.071 44.952 45.100 -0.130 0.000 1.405 108 G HN 0.561 nan 8.290 nan 0.000 0.524 109 F N 2.841 122.667 119.950 -0.207 0.000 2.669 109 F HA 0.286 4.813 4.527 -0.000 0.000 0.344 109 F C 2.046 177.742 175.800 -0.174 0.000 1.161 109 F CA 0.887 58.753 58.000 -0.223 0.000 1.377 109 F CB 0.221 38.937 39.000 -0.474 0.000 1.047 109 F HN 0.353 nan 8.300 nan 0.000 0.627 110 S N -0.608 115.169 115.700 0.129 0.000 2.803 110 S HA 0.093 4.563 4.470 -0.000 0.000 0.226 110 S C -0.336 174.363 174.600 0.165 0.000 0.962 110 S CA 0.448 58.720 58.200 0.120 0.000 0.968 110 S CB -1.560 61.717 63.200 0.127 0.000 0.786 110 S HN 0.884 nan 8.310 nan 0.000 0.527 111 H N -2.073 117.053 119.070 0.094 0.000 3.042 111 H HA 0.713 5.269 4.556 -0.000 0.000 0.346 111 H C -3.518 171.806 175.328 -0.007 0.000 1.294 111 H CA -1.915 54.150 56.048 0.027 0.000 1.141 111 H CB 0.354 30.114 29.762 -0.004 0.000 1.872 111 H HN -0.039 nan 8.280 nan 0.000 0.541 112 P HA 0.276 nan 4.420 nan 0.000 0.284 112 P C -0.739 176.572 177.300 0.019 0.000 1.258 112 P CA -0.605 62.483 63.100 -0.019 0.000 0.824 112 P CB 2.100 33.805 31.700 0.009 0.000 1.038 113 V N 2.339 122.189 119.914 -0.107 0.000 2.612 113 V HA 0.349 4.469 4.120 -0.000 0.000 0.301 113 V C 0.233 176.276 176.094 -0.085 0.000 1.046 113 V CA -0.595 61.639 62.300 -0.108 0.000 0.946 113 V CB 1.950 33.633 31.823 -0.234 0.000 1.003 113 V HN 0.297 nan 8.190 nan 0.000 0.459 114 V N 4.479 124.352 119.914 -0.068 0.000 2.482 114 V HA 0.390 4.510 4.120 -0.000 0.000 0.295 114 V C -0.448 175.610 176.094 -0.060 0.000 1.026 114 V CA -0.538 61.723 62.300 -0.065 0.000 0.856 114 V CB 1.970 33.770 31.823 -0.038 0.000 1.001 114 V HN 0.578 nan 8.190 nan 0.000 0.424 115 V N 4.427 124.289 119.914 -0.086 0.000 2.275 115 V HA 0.312 4.432 4.120 -0.000 0.000 0.272 115 V C 0.365 176.493 176.094 0.057 0.000 1.028 115 V CA -0.447 61.831 62.300 -0.037 0.000 0.810 115 V CB 1.160 32.928 31.823 -0.093 0.000 1.043 115 V HN 0.938 nan 8.190 nan 0.000 0.453 116 E N 7.223 127.480 120.200 0.095 0.000 2.373 116 E HA 0.255 4.605 4.350 -0.000 0.000 0.267 116 E C -2.132 174.620 176.600 0.253 0.000 1.032 116 E CA -1.445 55.046 56.400 0.151 0.000 0.889 116 E CB 1.173 30.922 29.700 0.081 0.000 0.984 116 E HN 0.440 nan 8.360 nan 0.000 0.425 117 P HA 0.243 nan 4.420 nan 0.000 0.276 117 P C -2.548 174.746 177.300 -0.008 0.000 1.244 117 P CA -1.270 61.898 63.100 0.113 0.000 0.801 117 P CB 0.594 32.200 31.700 -0.157 0.000 1.006 118 P HA 0.271 nan 4.420 nan 0.000 0.284 118 P C -0.255 176.998 177.300 -0.078 0.000 1.258 118 P CA -0.344 62.724 63.100 -0.053 0.000 0.824 118 P CB 0.787 32.458 31.700 -0.048 0.000 1.038 119 E N 0.563 120.734 120.200 -0.048 0.000 2.415 119 E HA 0.279 4.629 4.350 -0.000 0.000 0.262 119 E C 1.247 177.814 176.600 -0.056 0.000 1.038 119 E CA 1.433 57.805 56.400 -0.046 0.000 0.921 119 E CB -0.487 29.197 29.700 -0.027 0.000 0.950 119 E HN 0.803 nan 8.360 nan 0.000 0.438 120 G N 2.922 111.689 108.800 -0.054 0.000 2.195 120 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.246 120 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.246 120 G C 0.237 175.095 174.900 -0.071 0.000 0.984 120 G CA 0.190 45.261 45.100 -0.049 0.000 0.633 120 G HN 0.461 nan 8.290 nan 0.000 0.525 121 I N 0.931 121.429 120.570 -0.120 0.000 2.608 121 I HA 0.485 4.655 4.170 -0.000 0.000 0.295 121 I C -0.467 175.510 176.117 -0.234 0.000 1.049 121 I CA -0.746 60.445 61.300 -0.181 0.000 1.063 121 I CB 2.502 40.344 38.000 -0.264 0.000 1.248 121 I HN -0.013 nan 8.210 nan 0.000 0.424 122 T N 5.535 119.980 114.554 -0.183 0.000 2.770 122 T HA 0.433 4.783 4.350 -0.000 0.000 0.283 122 T C -0.368 174.278 174.700 -0.089 0.000 0.988 122 T CA -0.241 61.788 62.100 -0.119 0.000 0.957 122 T CB 0.433 69.283 68.868 -0.030 0.000 0.930 122 T HN 0.185 nan 8.240 nan 0.000 0.443 123 F N 2.956 122.918 119.950 0.020 0.000 2.509 123 F HA 0.168 4.695 4.527 -0.000 0.000 0.350 123 F C 1.180 176.994 175.800 0.023 0.000 1.220 123 F CA -0.739 57.275 58.000 0.023 0.000 1.151 123 F CB 0.255 39.267 39.000 0.020 0.000 1.379 123 F HN 0.539 nan 8.300 nan 0.000 0.610 124 E N 3.678 124.002 120.200 0.207 0.000 2.159 124 E HA 0.264 4.614 4.350 -0.000 0.000 0.272 124 E C -1.272 175.403 176.600 0.124 0.000 1.138 124 E CA -0.173 56.304 56.400 0.128 0.000 0.915 124 E CB 0.507 30.260 29.700 0.089 0.000 1.028 124 E HN 0.300 nan 8.360 nan 0.000 0.423 125 V N 7.477 127.449 119.914 0.096 0.000 2.482 125 V HA 0.451 4.571 4.120 -0.000 0.000 0.295 125 V C -2.001 174.119 176.094 0.043 0.000 1.026 125 V CA -0.849 61.489 62.300 0.062 0.000 0.856 125 V CB 1.238 33.084 31.823 0.037 0.000 1.001 125 V HN 0.888 nan 8.190 nan 0.000 0.424 126 P HA 0.240 nan 4.420 nan 0.000 0.535 126 P C 0.234 177.555 177.300 0.036 0.000 0.707 126 P CA 0.422 63.548 63.100 0.043 0.000 2.509 126 P CB 2.167 33.891 31.700 0.039 0.000 1.141 127 E N -0.984 119.234 120.200 0.030 0.000 3.016 127 E HA 0.161 4.511 4.350 -0.000 0.000 0.275 127 E C -2.046 174.567 176.600 0.022 0.000 1.124 127 E CA 0.459 56.874 56.400 0.025 0.000 1.928 127 E CB -0.354 29.363 29.700 0.027 0.000 2.292 127 E HN 0.113 nan 8.360 nan 0.000 1.055 128 P HA 0.085 nan 4.420 nan 0.000 0.535 128 P C 0.058 177.374 177.300 0.026 0.000 0.821 128 P CA 1.501 64.614 63.100 0.021 0.000 2.508 128 P CB 0.739 32.450 31.700 0.019 0.000 1.141 129 T N -1.415 113.157 114.554 0.030 0.000 3.313 129 T HA 0.506 4.856 4.350 -0.000 0.000 0.263 129 T C 0.174 174.902 174.700 0.047 0.000 0.983 129 T CA -0.424 61.700 62.100 0.041 0.000 0.963 129 T CB -0.243 68.648 68.868 0.038 0.000 1.141 129 T HN -0.037 nan 8.240 nan 0.000 0.526 130 R N 1.436 121.963 120.500 0.046 0.000 3.090 130 R HA 0.312 4.652 4.340 -0.000 0.000 0.279 130 R C -1.690 174.644 176.300 0.057 0.000 1.462 130 R CA -0.191 55.943 56.100 0.057 0.000 1.044 130 R CB 1.185 31.517 30.300 0.053 0.000 1.365 130 R HN 0.269 nan 8.270 nan 0.000 0.399 131 V N 3.542 123.491 119.914 0.058 0.000 3.133 131 V HA 0.459 4.579 4.120 -0.000 0.000 0.305 131 V C 0.115 176.269 176.094 0.099 0.000 1.084 131 V CA -0.092 62.243 62.300 0.059 0.000 1.089 131 V CB 1.347 33.182 31.823 0.019 0.000 1.073 131 V HN 0.792 nan 8.190 nan 0.000 0.477 132 R N 1.187 121.765 120.500 0.129 0.000 2.515 132 R HA 0.572 4.912 4.340 -0.000 0.000 0.278 132 R C -2.179 174.236 176.300 0.192 0.000 1.107 132 R CA -0.503 55.682 56.100 0.143 0.000 0.945 132 R CB 1.066 31.427 30.300 0.103 0.000 1.219 132 R HN 0.286 nan 8.270 nan 0.000 0.434 133 V N 3.351 123.378 119.914 0.189 0.000 2.364 133 V HA 0.549 4.669 4.120 -0.000 0.000 0.272 133 V C -0.409 175.731 176.094 0.076 0.000 1.036 133 V CA -0.264 62.135 62.300 0.164 0.000 0.880 133 V CB 1.482 33.408 31.823 0.173 0.000 0.991 133 V HN 0.860 nan 8.190 nan 0.000 0.460 134 S N 3.340 119.060 115.700 0.033 0.000 2.605 134 S HA 0.851 5.321 4.470 -0.000 0.000 0.308 134 S C 0.257 174.849 174.600 -0.013 0.000 1.113 134 S CA -0.327 57.887 58.200 0.023 0.000 1.049 134 S CB 1.748 64.965 63.200 0.028 0.000 1.001 134 S HN 1.037 nan 8.310 nan 0.000 0.480 135 G N 1.181 109.989 108.800 0.013 0.000 2.921 135 G HA2 0.603 4.563 3.960 -0.000 0.000 0.291 135 G HA3 0.603 4.563 3.960 -0.000 0.000 0.291 135 G C -0.060 174.869 174.900 0.049 0.000 1.370 135 G CA -0.739 44.362 45.100 0.001 0.000 0.847 135 G HN 0.504 nan 8.290 nan 0.000 0.532 136 I N -0.361 120.235 120.570 0.042 0.000 2.628 136 I HA 0.129 4.299 4.170 -0.000 0.000 0.255 136 I C 1.871 178.077 176.117 0.148 0.000 1.119 136 I CA 0.276 61.617 61.300 0.068 0.000 1.448 136 I CB -0.263 37.755 38.000 0.031 0.000 1.133 136 I HN 0.465 nan 8.210 nan 0.000 0.438 137 D N 1.289 121.744 120.400 0.091 0.000 1.373 137 D HA -0.218 4.422 4.640 -0.000 0.000 0.334 137 D C 1.713 178.042 176.300 0.048 0.000 1.342 137 D CA 1.962 56.000 54.000 0.064 0.000 1.103 137 D CB 0.333 41.133 40.800 0.000 0.000 2.095 137 D HN 0.234 nan 8.370 nan 0.000 0.673 138 K N -2.068 118.265 120.400 -0.111 0.000 1.723 138 K HA -0.165 4.155 4.320 -0.000 0.000 0.129 138 K C 1.609 178.075 176.600 -0.223 0.000 2.520 138 K CA 0.652 56.719 56.287 -0.367 0.000 1.153 138 K CB -1.133 30.928 32.500 -0.731 0.000 2.797 138 K HN 0.109 nan 8.250 nan 0.000 0.359 139 Q N 2.192 121.902 119.800 -0.150 0.000 2.124 139 Q HA -0.019 4.321 4.340 -0.000 0.000 0.202 139 Q C 1.532 177.492 176.000 -0.067 0.000 0.977 139 Q CA 2.179 57.924 55.803 -0.097 0.000 0.850 139 Q CB 0.042 28.741 28.738 -0.066 0.000 0.901 139 Q HN 0.387 nan 8.270 nan 0.000 0.429 140 K N -0.539 119.827 120.400 -0.057 0.000 2.001 140 K HA -0.065 4.255 4.320 -0.000 0.000 0.208 140 K C 2.029 178.606 176.600 -0.037 0.000 1.048 140 K CA 1.437 57.700 56.287 -0.040 0.000 0.932 140 K CB -0.143 32.335 32.500 -0.036 0.000 0.715 140 K HN 0.129 nan 8.250 nan 0.000 0.437 141 V N 0.706 120.594 119.914 -0.044 0.000 2.214 141 V HA -0.222 3.898 4.120 -0.000 0.000 0.245 141 V C 2.391 178.471 176.094 -0.024 0.000 1.047 141 V CA 2.280 64.565 62.300 -0.026 0.000 0.998 141 V CB -1.260 30.559 31.823 -0.006 0.000 0.633 141 V HN 0.544 nan 8.190 nan 0.000 0.446 142 G N -1.313 107.444 108.800 -0.073 0.000 2.550 142 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.222 142 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.222 142 G C 1.573 176.466 174.900 -0.012 0.000 1.113 142 G CA 1.079 46.134 45.100 -0.075 0.000 0.748 142 G HN 0.454 nan 8.290 nan 0.000 0.585 143 Q N -0.145 119.653 119.800 -0.003 0.000 1.984 143 Q HA 0.035 4.375 4.340 -0.000 0.000 0.196 143 Q C 3.039 179.075 176.000 0.060 0.000 0.975 143 Q CA 0.908 56.727 55.803 0.026 0.000 0.827 143 Q CB -0.776 27.967 28.738 0.007 0.000 0.894 143 Q HN 0.304 nan 8.270 nan 0.000 0.438 144 V N 1.669 121.613 119.914 0.051 0.000 2.370 144 V HA -0.354 3.766 4.120 -0.000 0.000 0.252 144 V C 2.396 178.582 176.094 0.153 0.000 1.068 144 V CA 2.036 64.390 62.300 0.090 0.000 1.061 144 V CB -1.071 30.781 31.823 0.048 0.000 0.656 144 V HN 0.417 nan 8.190 nan 0.000 0.455 145 A N -0.218 122.694 122.820 0.152 0.000 1.835 145 A HA -0.163 4.157 4.320 -0.000 0.000 0.215 145 A C 2.486 180.240 177.584 0.283 0.000 1.199 145 A CA 2.391 54.565 52.037 0.229 0.000 0.615 145 A CB -1.190 17.922 19.000 0.188 0.000 0.838 145 A HN 0.636 nan 8.150 nan 0.000 0.444 146 A N 0.010 123.013 122.820 0.305 0.000 1.903 146 A HA -0.310 4.010 4.320 -0.000 0.000 0.219 146 A C 1.943 179.593 177.584 0.111 0.000 1.191 146 A CA 2.135 54.342 52.037 0.282 0.000 0.638 146 A CB -1.157 17.987 19.000 0.240 0.000 0.823 146 A HN 0.755 nan 8.150 nan 0.000 0.451 147 N N -0.589 118.171 118.700 0.099 0.000 2.120 147 N HA -0.126 4.614 4.740 -0.000 0.000 0.188 147 N C 1.598 177.137 175.510 0.049 0.000 1.024 147 N CA 1.125 54.212 53.050 0.061 0.000 0.852 147 N CB -0.181 38.346 38.487 0.066 0.000 1.003 147 N HN 0.366 nan 8.380 nan 0.000 0.424 148 I N 1.654 122.272 120.570 0.080 0.000 2.058 148 I HA -0.288 3.882 4.170 -0.000 0.000 0.235 148 I C 2.530 178.645 176.117 -0.004 0.000 1.053 148 I CA 1.269 62.598 61.300 0.048 0.000 1.313 148 I CB -1.285 36.769 38.000 0.090 0.000 1.039 148 I HN 0.213 nan 8.210 nan 0.000 0.396 149 R N 1.455 121.943 120.500 -0.021 0.000 2.178 149 R HA -0.226 4.114 4.340 -0.000 0.000 0.257 149 R C 1.756 177.976 176.300 -0.134 0.000 1.163 149 R CA 2.140 58.156 56.100 -0.139 0.000 0.981 149 R CB -0.316 29.754 30.300 -0.383 0.000 0.878 149 R HN 0.372 nan 8.270 nan 0.000 0.454 150 A N 1.016 123.786 122.820 -0.084 0.000 2.252 150 A HA 0.135 4.455 4.320 -0.000 0.000 0.207 150 A C 0.974 178.548 177.584 -0.016 0.000 1.194 150 A CA -0.025 51.977 52.037 -0.059 0.000 0.809 150 A CB -0.032 18.948 19.000 -0.035 0.000 0.814 150 A HN 0.264 nan 8.150 nan 0.000 0.482 151 I N 1.490 122.054 120.570 -0.010 0.000 2.872 151 I HA -0.017 4.153 4.170 -0.000 0.000 0.278 151 I C 0.770 176.964 176.117 0.127 0.000 1.005 151 I CA 0.472 61.784 61.300 0.021 0.000 2.196 151 I CB -2.574 35.404 38.000 -0.036 0.000 1.438 151 I HN 0.699 nan 8.210 nan 0.000 0.935 152 R N 1.617 122.164 120.500 0.078 0.000 1.052 152 R HA -0.241 4.099 4.340 -0.000 0.000 0.427 152 R C -0.900 175.394 176.300 -0.011 0.000 1.365 152 R CA 0.733 56.861 56.100 0.047 0.000 1.346 152 R CB -0.239 30.123 30.300 0.103 0.000 3.713 152 R HN 0.308 nan 8.270 nan 0.000 0.503 153 K N 1.373 121.730 120.400 -0.072 0.000 5.402 153 K HA 0.254 4.574 4.320 -0.000 0.000 0.717 153 K C -3.014 173.455 176.600 -0.218 0.000 0.942 153 K CA -0.186 56.033 56.287 -0.113 0.000 1.016 153 K CB -0.499 31.934 32.500 -0.111 0.000 1.950 153 K HN 0.702 nan 8.250 nan 0.000 0.954 154 P HA -0.211 nan 4.420 nan 0.000 0.228 154 P C -0.795 176.322 177.300 -0.305 0.000 1.022 154 P CA 1.831 64.574 63.100 -0.595 0.000 0.774 154 P CB -0.160 31.105 31.700 -0.726 0.000 0.594 155 S N 1.175 116.752 115.700 -0.205 0.000 7.287 155 S HA 0.372 4.842 4.470 -0.000 0.000 0.061 155 S C -0.362 174.163 174.600 -0.126 0.000 1.539 155 S CA 1.017 59.124 58.200 -0.155 0.000 0.914 155 S CB -1.042 62.061 63.200 -0.161 0.000 0.894 155 S HN 1.175 nan 8.310 nan 0.000 0.538 156 A N 0.097 122.827 122.820 -0.150 0.000 6.596 156 A HA -0.158 4.162 4.320 -0.000 0.000 0.279 156 A C -0.072 177.317 177.584 -0.325 0.000 2.046 156 A CA 1.605 53.548 52.037 -0.156 0.000 0.800 156 A CB -1.542 17.471 19.000 0.021 0.000 1.077 156 A HN 1.406 nan 8.150 nan 0.000 0.403 157 Y N 0.605 120.662 120.300 -0.406 0.000 2.555 157 Y HA 0.400 4.950 4.550 -0.000 0.000 0.259 157 Y C 0.752 176.402 175.900 -0.417 0.000 1.179 157 Y CA 1.139 58.994 58.100 -0.408 0.000 1.230 157 Y CB 0.329 38.517 38.460 -0.453 0.000 1.146 157 Y HN 0.994 nan 8.280 nan 0.000 0.526 158 H N -4.180 114.970 119.070 0.134 0.000 2.921 158 H HA 0.202 4.758 4.556 -0.000 0.000 0.287 158 H C -0.915 174.468 175.328 0.092 0.000 1.434 158 H CA -1.984 54.119 56.048 0.091 0.000 1.178 158 H CB -0.090 29.712 29.762 0.066 0.000 1.836 158 H HN -0.080 nan 8.280 nan 0.000 0.495 159 E N 1.848 122.176 120.200 0.214 0.000 2.481 159 E HA 0.124 4.474 4.350 -0.000 0.000 0.240 159 E C -0.576 176.089 176.600 0.109 0.000 1.193 159 E CA 0.304 56.758 56.400 0.090 0.000 0.955 159 E CB 0.051 29.703 29.700 -0.082 0.000 1.006 159 E HN 0.210 nan 8.360 nan 0.000 0.483 160 K N 1.987 122.556 120.400 0.281 0.000 2.606 160 K HA 0.464 4.784 4.320 -0.000 0.000 0.259 160 K C -0.223 176.657 176.600 0.466 0.000 1.001 160 K CA -0.356 56.075 56.287 0.240 0.000 0.881 160 K CB 1.997 34.616 32.500 0.197 0.000 1.288 160 K HN 0.701 nan 8.250 nan 0.000 0.452 161 G N 1.827 110.983 108.800 0.593 0.000 2.343 161 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.465 161 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.465 161 G C -1.141 174.004 174.900 0.408 0.000 1.282 161 G CA -1.190 44.169 45.100 0.430 0.000 0.996 161 G HN 0.375 nan 8.290 nan 0.000 0.521 162 I N 1.454 122.099 120.570 0.125 0.000 2.294 162 I HA 0.295 4.465 4.170 -0.000 0.000 0.295 162 I C -0.521 175.580 176.117 -0.026 0.000 1.098 162 I CA -0.294 61.062 61.300 0.093 0.000 1.277 162 I CB 0.016 38.006 38.000 -0.016 0.000 1.434 162 I HN 0.295 nan 8.210 nan 0.000 0.498 163 Y N 5.464 125.760 120.300 -0.006 0.000 2.330 163 Y HA 0.360 4.910 4.550 -0.000 0.000 0.336 163 Y C 0.047 175.986 175.900 0.065 0.000 1.036 163 Y CA -0.841 57.252 58.100 -0.012 0.000 1.125 163 Y CB 0.558 39.034 38.460 0.027 0.000 1.194 163 Y HN 0.303 nan 8.280 nan 0.000 0.469 164 Y N 1.168 121.547 120.300 0.132 0.000 2.511 164 Y HA 0.307 4.857 4.550 -0.000 0.000 0.332 164 Y C 0.689 176.660 175.900 0.118 0.000 1.177 164 Y CA -1.274 56.884 58.100 0.097 0.000 1.422 164 Y CB 0.344 38.839 38.460 0.059 0.000 1.271 164 Y HN 0.705 nan 8.280 nan 0.000 0.550 165 A N 2.801 125.776 122.820 0.257 0.000 2.507 165 A HA 0.430 4.750 4.320 -0.000 0.000 0.281 165 A C 1.158 178.830 177.584 0.146 0.000 1.154 165 A CA 1.133 53.269 52.037 0.165 0.000 0.828 165 A CB -1.131 17.935 19.000 0.111 0.000 1.069 165 A HN 1.139 nan 8.150 nan 0.000 0.522 166 G N 2.055 110.946 108.800 0.151 0.000 4.142 166 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.131 166 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.131 166 G C -0.058 174.922 174.900 0.132 0.000 2.153 166 G CA -0.135 45.038 45.100 0.122 0.000 0.993 166 G HN 0.990 nan 8.290 nan 0.000 0.294 167 E N 3.031 123.336 120.200 0.175 0.000 2.765 167 E HA 0.221 4.571 4.350 -0.000 0.000 0.256 167 E C -1.122 175.580 176.600 0.169 0.000 0.935 167 E CA -0.132 56.365 56.400 0.162 0.000 0.954 167 E CB 1.090 30.889 29.700 0.164 0.000 0.908 167 E HN 0.394 nan 8.360 nan 0.000 0.500 168 P HA 0.002 nan 4.420 nan 0.000 0.209 168 P C 0.583 177.948 177.300 0.110 0.000 1.196 168 P CA 0.213 63.368 63.100 0.091 0.000 0.906 168 P CB 0.240 31.975 31.700 0.058 0.000 0.754 169 V N -1.560 118.405 119.914 0.085 0.000 3.522 169 V HA -0.121 3.999 4.120 -0.000 0.000 0.504 169 V C -0.164 175.959 176.094 0.050 0.000 0.682 169 V CA 0.462 62.805 62.300 0.072 0.000 2.055 169 V CB -0.379 31.517 31.823 0.122 0.000 2.483 169 V HN 0.448 nan 8.190 nan 0.000 0.508 170 R N -1.044 119.477 120.500 0.035 0.000 3.167 170 R HA 0.612 4.952 4.340 -0.000 0.000 0.112 170 R C -0.725 175.594 176.300 0.032 0.000 0.610 170 R CA 0.317 56.437 56.100 0.032 0.000 0.397 170 R CB -0.513 29.801 30.300 0.023 0.000 0.732 170 R HN 0.815 nan 8.270 nan 0.000 0.329 171 L N 0.000 121.246 121.223 0.038 0.000 2.949 171 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 171 L CA 0.000 54.893 54.840 0.089 0.000 0.813 171 L CB 0.000 42.135 42.059 0.126 0.000 0.961 171 L HN 0.000 nan 8.230 nan 0.000 0.502