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 2wh4_1_H DATA FIRST_RESID 12 DATA SEQUENCE PKGVSVEVAP GRVKVKGPKG ELEVPVSPEM RVVVEEGVVR VERPSDERRH DATA SEQUENCE KSLHGLTRTL IANAVKGVSE GYSKELLIKG IGYRARLVGR ALELTVGFSH DATA SEQUENCE PVVVEPPEGI TFEVPEPTRV RVSGIDKQKV GQVAANIRAI RKPSAYHEKG DATA SEQUENCE 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 12 P HA 0.000 nan 4.420 nan 0.000 0.216 12 P C 0.000 177.300 177.300 -0.001 0.000 1.155 12 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 12 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 13 K N 0.409 120.808 120.400 -0.000 0.000 3.510 13 K HA -0.036 4.284 4.320 -0.000 0.000 0.873 13 K C 0.354 176.955 176.600 0.001 0.000 2.131 13 K CA 1.046 57.333 56.287 0.001 0.000 1.393 13 K CB -1.320 31.181 32.500 0.002 0.000 2.631 13 K HN 0.482 nan 8.250 nan 0.000 0.210 14 G N 1.321 110.122 108.800 0.002 0.000 2.843 14 G HA2 0.417 4.377 3.960 -0.000 0.000 0.275 14 G HA3 0.417 4.377 3.960 -0.000 0.000 0.275 14 G C 0.204 175.105 174.900 0.001 0.000 0.709 14 G CA 0.395 45.495 45.100 0.001 0.000 2.089 14 G HN 0.883 nan 8.290 nan 0.000 0.571 15 V N -1.190 118.723 119.914 -0.001 0.000 2.686 15 V HA 0.736 4.856 4.120 -0.000 0.000 0.306 15 V C -0.247 175.845 176.094 -0.004 0.000 1.065 15 V CA -1.074 61.225 62.300 -0.002 0.000 0.894 15 V CB 1.915 33.736 31.823 -0.002 0.000 1.004 15 V HN 0.163 nan 8.190 nan 0.000 0.424 16 S N 3.456 119.153 115.700 -0.005 0.000 2.422 16 S HA 0.523 4.993 4.470 -0.000 0.000 0.308 16 S C 0.016 174.611 174.600 -0.007 0.000 1.097 16 S CA -0.505 57.692 58.200 -0.006 0.000 1.099 16 S CB 1.324 64.521 63.200 -0.005 0.000 0.976 16 S HN 0.835 nan 8.310 nan 0.000 0.471 17 V N 4.249 124.158 119.914 -0.008 0.000 2.162 17 V HA 0.159 4.279 4.120 -0.000 0.000 0.255 17 V C 0.752 176.840 176.094 -0.011 0.000 1.304 17 V CA -0.569 61.724 62.300 -0.011 0.000 1.198 17 V CB -0.656 31.159 31.823 -0.012 0.000 1.333 17 V HN 0.722 nan 8.190 nan 0.000 0.493 18 E N 1.915 122.108 120.200 -0.010 0.000 2.458 18 E HA 0.110 4.460 4.350 -0.000 0.000 0.264 18 E C -0.128 176.465 176.600 -0.012 0.000 1.097 18 E CA 0.262 56.655 56.400 -0.010 0.000 0.973 18 E CB 1.650 31.344 29.700 -0.010 0.000 0.963 18 E HN 0.363 nan 8.360 nan 0.000 0.451 19 V N 1.446 121.354 119.914 -0.011 0.000 2.939 19 V HA 0.225 4.345 4.120 -0.000 0.000 0.320 19 V C 0.355 176.442 176.094 -0.011 0.000 1.101 19 V CA -0.229 62.063 62.300 -0.013 0.000 1.345 19 V CB 0.633 32.447 31.823 -0.014 0.000 1.079 19 V HN 0.718 nan 8.190 nan 0.000 0.549 20 A N 2.714 125.528 122.820 -0.010 0.000 2.495 20 A HA 0.652 4.972 4.320 -0.000 0.000 0.260 20 A C -0.786 176.793 177.584 -0.009 0.000 1.608 20 A CA -0.346 51.686 52.037 -0.009 0.000 0.834 20 A CB -0.485 18.510 19.000 -0.008 0.000 1.526 20 A HN 0.462 nan 8.150 nan 0.000 0.578 21 P HA -0.093 nan 4.420 nan 0.000 0.213 21 P C 1.155 178.449 177.300 -0.009 0.000 1.176 21 P CA 2.408 65.503 63.100 -0.007 0.000 0.919 21 P CB -0.008 31.689 31.700 -0.005 0.000 0.791 22 G N -3.076 105.719 108.800 -0.008 0.000 2.945 22 G HA2 0.021 3.981 3.960 -0.000 0.000 0.225 22 G HA3 0.021 3.981 3.960 -0.000 0.000 0.225 22 G C 0.228 175.122 174.900 -0.011 0.000 1.046 22 G CA -0.225 44.869 45.100 -0.009 0.000 0.842 22 G HN 0.044 nan 8.290 nan 0.000 0.543 23 R N 1.144 121.638 120.500 -0.010 0.000 2.491 23 R HA 0.321 4.661 4.340 -0.000 0.000 0.283 23 R C 0.478 176.771 176.300 -0.012 0.000 1.072 23 R CA 0.013 56.106 56.100 -0.010 0.000 1.048 23 R CB 1.119 31.413 30.300 -0.009 0.000 0.983 23 R HN 0.406 nan 8.270 nan 0.000 0.450 24 V N -1.838 118.068 119.914 -0.013 0.000 3.399 24 V HA 0.116 4.236 4.120 -0.000 0.000 0.357 24 V C 0.214 176.300 176.094 -0.013 0.000 1.480 24 V CA -0.879 61.412 62.300 -0.014 0.000 1.263 24 V CB -0.365 31.448 31.823 -0.017 0.000 1.103 24 V HN 0.752 nan 8.190 nan 0.000 0.533 25 K N 0.735 121.128 120.400 -0.012 0.000 2.572 25 K HA 0.147 4.467 4.320 -0.000 0.000 0.273 25 K C -0.431 176.163 176.600 -0.011 0.000 0.990 25 K CA 0.520 56.800 56.287 -0.012 0.000 1.097 25 K CB 0.294 32.787 32.500 -0.011 0.000 0.819 25 K HN 0.292 nan 8.250 nan 0.000 0.482 26 V N 2.915 122.822 119.914 -0.011 0.000 2.680 26 V HA 0.320 4.440 4.120 -0.000 0.000 0.309 26 V C -0.253 175.836 176.094 -0.009 0.000 1.052 26 V CA -0.969 61.325 62.300 -0.010 0.000 0.908 26 V CB 1.803 33.620 31.823 -0.009 0.000 1.001 26 V HN 0.731 nan 8.190 nan 0.000 0.431 27 K N 1.977 122.373 120.400 -0.007 0.000 2.203 27 K HA 0.850 5.170 4.320 -0.000 0.000 0.251 27 K C -0.012 176.587 176.600 -0.002 0.000 0.944 27 K CA -0.488 55.796 56.287 -0.005 0.000 0.829 27 K CB 2.385 34.881 32.500 -0.005 0.000 1.125 27 K HN 0.956 nan 8.250 nan 0.000 0.430 28 G N 0.964 109.764 108.800 -0.000 0.000 2.663 28 G HA2 0.262 4.222 3.960 -0.000 0.000 0.299 28 G HA3 0.262 4.222 3.960 -0.000 0.000 0.299 28 G C -2.455 172.450 174.900 0.008 0.000 1.372 28 G CA -1.031 44.072 45.100 0.005 0.000 0.781 28 G HN 0.236 nan 8.290 nan 0.000 0.491 29 P HA -0.184 nan 4.420 nan 0.000 0.221 29 P C 1.284 178.597 177.300 0.021 0.000 1.151 29 P CA 1.681 64.792 63.100 0.019 0.000 0.843 29 P CB 0.278 31.994 31.700 0.026 0.000 0.778 30 K N -2.678 117.733 120.400 0.019 0.000 2.309 30 K HA 0.372 4.692 4.320 -0.000 0.000 0.210 30 K C 1.163 177.758 176.600 -0.008 0.000 1.114 30 K CA 0.762 57.054 56.287 0.009 0.000 0.912 30 K CB 0.351 32.856 32.500 0.008 0.000 1.198 30 K HN 0.092 nan 8.250 nan 0.000 0.471 31 G N 0.243 109.036 108.800 -0.013 0.000 2.600 31 G HA2 0.207 4.167 3.960 -0.000 0.000 0.293 31 G HA3 0.207 4.167 3.960 -0.000 0.000 0.293 31 G C -1.864 173.027 174.900 -0.016 0.000 1.408 31 G CA -0.578 44.512 45.100 -0.018 0.000 0.782 31 G HN 0.055 nan 8.290 nan 0.000 0.482 32 E N -0.468 119.722 120.200 -0.017 0.000 2.283 32 E HA 0.551 4.902 4.350 -0.000 0.000 0.278 32 E C -0.889 175.700 176.600 -0.019 0.000 1.027 32 E CA -0.456 55.935 56.400 -0.015 0.000 0.843 32 E CB 0.966 30.658 29.700 -0.013 0.000 1.062 32 E HN 0.284 nan 8.360 nan 0.000 0.401 33 L N 4.705 125.918 121.223 -0.017 0.000 2.415 33 L HA 0.311 4.651 4.340 -0.000 0.000 0.268 33 L C -0.445 176.416 176.870 -0.016 0.000 0.984 33 L CA -0.548 54.281 54.840 -0.019 0.000 0.853 33 L CB 1.630 43.676 42.059 -0.021 0.000 1.215 33 L HN 0.588 nan 8.230 nan 0.000 0.419 34 E N 2.349 122.539 120.200 -0.016 0.000 2.373 34 E HA 0.297 4.647 4.350 -0.000 0.000 0.263 34 E C -0.667 175.925 176.600 -0.014 0.000 1.073 34 E CA -0.414 55.978 56.400 -0.014 0.000 0.894 34 E CB 2.046 31.738 29.700 -0.012 0.000 1.008 34 E HN 0.207 nan 8.360 nan 0.000 0.420 35 V N 3.687 123.593 119.914 -0.013 0.000 2.467 35 V HA 0.140 4.260 4.120 -0.000 0.000 0.260 35 V C -2.272 173.815 176.094 -0.011 0.000 0.963 35 V CA -1.535 60.757 62.300 -0.012 0.000 0.856 35 V CB 0.775 32.590 31.823 -0.014 0.000 1.087 35 V HN 0.598 nan 8.190 nan 0.000 0.467 36 P HA -0.074 nan 4.420 nan 0.000 0.212 36 P C 0.006 177.302 177.300 -0.006 0.000 0.974 36 P CA 0.859 63.955 63.100 -0.007 0.000 1.226 36 P CB 0.259 31.956 31.700 -0.005 0.000 1.258 37 V N 2.946 122.855 119.914 -0.008 0.000 2.567 37 V HA 0.141 4.261 4.120 -0.000 0.000 0.289 37 V C 1.145 177.236 176.094 -0.005 0.000 1.049 37 V CA -0.387 61.907 62.300 -0.009 0.000 0.969 37 V CB 1.574 33.387 31.823 -0.016 0.000 0.995 37 V HN 0.450 nan 8.190 nan 0.000 0.471 38 S N 5.770 121.470 115.700 -0.001 0.000 2.481 38 S HA 0.174 4.644 4.470 -0.000 0.000 0.282 38 S C -2.180 172.419 174.600 -0.001 0.000 1.243 38 S CA -0.945 57.258 58.200 0.005 0.000 1.078 38 S CB 0.214 63.424 63.200 0.017 0.000 0.916 38 S HN 0.582 nan 8.310 nan 0.000 0.495 39 P HA 0.148 nan 4.420 nan 0.000 0.248 39 P C -0.772 176.523 177.300 -0.008 0.000 1.550 39 P CA 0.510 63.606 63.100 -0.006 0.000 1.252 39 P CB -0.046 31.652 31.700 -0.003 0.000 1.869 40 E N 2.434 122.624 120.200 -0.017 0.000 2.287 40 E HA 0.317 4.667 4.350 -0.000 0.000 0.274 40 E C 0.542 177.109 176.600 -0.055 0.000 0.896 40 E CA -0.592 55.789 56.400 -0.033 0.000 0.788 40 E CB 1.601 31.291 29.700 -0.015 0.000 1.244 40 E HN 0.072 nan 8.360 nan 0.000 0.408 41 M N 0.160 119.717 119.600 -0.073 0.000 2.887 41 M HA -0.266 4.214 4.480 -0.000 0.000 0.175 41 M C 0.264 176.536 176.300 -0.047 0.000 0.655 41 M CA 1.666 56.924 55.300 -0.071 0.000 0.669 41 M CB -1.600 30.955 32.600 -0.074 0.000 2.420 41 M HN 0.794 nan 8.290 nan 0.000 0.273 42 R N 0.024 120.500 120.500 -0.042 0.000 1.198 42 R HA 0.066 4.406 4.340 -0.000 0.000 0.414 42 R C -1.168 175.111 176.300 -0.035 0.000 1.352 42 R CA 0.885 56.965 56.100 -0.034 0.000 1.314 42 R CB -0.354 29.930 30.300 -0.026 0.000 3.677 42 R HN 1.221 nan 8.270 nan 0.000 0.487 43 V N 2.243 122.135 119.914 -0.035 0.000 2.697 43 V HA 0.643 4.763 4.120 -0.000 0.000 0.296 43 V C -0.102 175.974 176.094 -0.029 0.000 1.140 43 V CA -0.854 61.425 62.300 -0.035 0.000 0.921 43 V CB 1.830 33.622 31.823 -0.051 0.000 1.036 43 V HN 0.493 nan 8.190 nan 0.000 0.438 44 V N 4.094 123.995 119.914 -0.023 0.000 3.503 44 V HA 0.353 4.473 4.120 -0.000 0.000 0.294 44 V C 1.664 177.748 176.094 -0.018 0.000 1.102 44 V CA 0.110 62.399 62.300 -0.018 0.000 0.979 44 V CB 1.682 33.496 31.823 -0.014 0.000 1.240 44 V HN 0.792 nan 8.190 nan 0.000 0.444 45 V N 0.127 120.033 119.914 -0.014 0.000 2.982 45 V HA -0.153 3.967 4.120 -0.000 0.000 0.265 45 V C 1.098 177.185 176.094 -0.011 0.000 1.122 45 V CA 1.147 63.440 62.300 -0.013 0.000 1.143 45 V CB -2.059 29.758 31.823 -0.010 0.000 0.726 45 V HN 1.098 nan 8.190 nan 0.000 0.507 46 E N 1.670 121.863 120.200 -0.011 0.000 2.032 46 E HA -0.256 4.094 4.350 -0.000 0.000 0.352 46 E C 0.179 176.774 176.600 -0.008 0.000 0.649 46 E CA 0.977 57.371 56.400 -0.010 0.000 1.307 46 E CB -0.715 28.978 29.700 -0.011 0.000 0.491 46 E HN 0.708 nan 8.360 nan 0.000 0.414 47 E N 1.013 121.209 120.200 -0.006 0.000 9.220 47 E HA -0.178 4.172 4.350 -0.000 0.000 0.468 47 E C 0.815 177.412 176.600 -0.005 0.000 1.430 47 E CA 0.599 56.996 56.400 -0.005 0.000 2.492 47 E CB -1.149 28.549 29.700 -0.004 0.000 1.039 47 E HN 0.774 nan 8.360 nan 0.000 0.325 48 G N -0.384 108.414 108.800 -0.004 0.000 2.708 48 G HA2 0.183 4.143 3.960 -0.000 0.000 0.210 48 G HA3 0.183 4.143 3.960 -0.000 0.000 0.210 48 G C 0.533 175.431 174.900 -0.004 0.000 1.141 48 G CA 1.257 46.355 45.100 -0.003 0.000 0.788 48 G HN 0.626 nan 8.290 nan 0.000 0.531 49 V N -3.859 116.052 119.914 -0.005 0.000 3.069 49 V HA 0.800 4.920 4.120 -0.000 0.000 0.312 49 V C -0.731 175.358 176.094 -0.010 0.000 1.369 49 V CA -1.162 61.135 62.300 -0.006 0.000 1.047 49 V CB 1.695 33.516 31.823 -0.005 0.000 1.098 49 V HN -0.149 nan 8.190 nan 0.000 0.473 50 V N 0.784 120.690 119.914 -0.013 0.000 2.604 50 V HA 0.692 4.812 4.120 -0.000 0.000 0.305 50 V C -0.114 175.966 176.094 -0.023 0.000 1.043 50 V CA -0.572 61.717 62.300 -0.019 0.000 0.888 50 V CB 1.539 33.348 31.823 -0.023 0.000 0.995 50 V HN 0.964 nan 8.190 nan 0.000 0.429 51 R N 2.416 122.899 120.500 -0.028 0.000 2.875 51 R HA 0.939 5.279 4.340 -0.000 0.000 0.251 51 R C -1.575 174.689 176.300 -0.061 0.000 1.123 51 R CA -0.954 55.127 56.100 -0.032 0.000 1.064 51 R CB 2.127 32.417 30.300 -0.018 0.000 1.205 51 R HN 0.433 nan 8.270 nan 0.000 0.503 52 V N 1.496 121.361 119.914 -0.082 0.000 2.671 52 V HA 0.176 4.296 4.120 -0.000 0.000 0.292 52 V C -1.062 174.958 176.094 -0.122 0.000 1.115 52 V CA -0.689 61.516 62.300 -0.158 0.000 0.918 52 V CB 1.603 33.241 31.823 -0.308 0.000 1.036 52 V HN 0.750 nan 8.190 nan 0.000 0.445 53 E N 4.030 124.207 120.200 -0.039 0.000 2.281 53 E HA 0.894 5.244 4.350 -0.000 0.000 0.257 53 E C -0.413 176.238 176.600 0.084 0.000 0.971 53 E CA -1.069 55.366 56.400 0.059 0.000 0.839 53 E CB 2.333 32.049 29.700 0.027 0.000 1.238 53 E HN 0.733 nan 8.360 nan 0.000 0.412 54 R N -0.423 120.140 120.500 0.105 0.000 2.752 54 R HA 0.519 4.859 4.340 -0.000 0.000 0.271 54 R C -2.799 173.490 176.300 -0.018 0.000 1.026 54 R CA -1.416 54.706 56.100 0.037 0.000 0.901 54 R CB 0.574 30.956 30.300 0.136 0.000 1.243 54 R HN 0.346 nan 8.270 nan 0.000 0.463 55 P HA 0.122 nan 4.420 nan 0.000 0.323 55 P C -0.469 176.862 177.300 0.051 0.000 1.309 55 P CA -0.476 62.596 63.100 -0.046 0.000 0.739 55 P CB 0.170 31.796 31.700 -0.123 0.000 1.454 56 S N -0.635 115.117 115.700 0.087 0.000 2.542 56 S HA -0.082 4.388 4.470 -0.000 0.000 0.287 56 S C 0.252 174.924 174.600 0.120 0.000 1.315 56 S CA -0.180 58.073 58.200 0.089 0.000 1.037 56 S CB -0.688 62.560 63.200 0.080 0.000 0.822 56 S HN 0.339 nan 8.310 nan 0.000 0.513 57 D N 2.499 122.934 120.400 0.059 0.000 2.540 57 D HA 0.073 4.713 4.640 -0.000 0.000 0.237 57 D C -0.044 176.271 176.300 0.025 0.000 1.181 57 D CA 0.549 54.572 54.000 0.039 0.000 1.119 57 D CB -0.299 40.505 40.800 0.006 0.000 1.119 57 D HN 0.610 nan 8.370 nan 0.000 0.498 58 E N 1.537 121.759 120.200 0.036 0.000 2.151 58 E HA 0.155 4.505 4.350 -0.000 0.000 0.275 58 E C 1.096 177.640 176.600 -0.094 0.000 0.936 58 E CA -0.881 55.465 56.400 -0.089 0.000 0.777 58 E CB 1.563 31.082 29.700 -0.301 0.000 1.108 58 E HN 0.004 nan 8.360 nan 0.000 0.401 59 R N 1.956 122.411 120.500 -0.076 0.000 2.189 59 R HA -0.260 4.080 4.340 -0.000 0.000 0.252 59 R C 1.970 178.242 176.300 -0.046 0.000 1.134 59 R CA 1.618 57.689 56.100 -0.049 0.000 0.954 59 R CB -0.733 29.540 30.300 -0.045 0.000 0.890 59 R HN 0.401 nan 8.270 nan 0.000 0.443 60 R N 0.338 120.773 120.500 -0.108 0.000 2.105 60 R HA -0.102 4.238 4.340 -0.000 0.000 0.239 60 R C 2.132 178.455 176.300 0.038 0.000 1.135 60 R CA 1.821 57.877 56.100 -0.074 0.000 0.967 60 R CB -0.446 29.769 30.300 -0.142 0.000 0.861 60 R HN 0.636 nan 8.270 nan 0.000 0.442 61 H N -0.973 118.110 119.070 0.022 0.000 2.403 61 H HA 0.078 4.634 4.556 -0.000 0.000 0.298 61 H C 1.741 177.096 175.328 0.046 0.000 1.059 61 H CA 0.904 56.974 56.048 0.037 0.000 1.363 61 H CB 0.217 29.997 29.762 0.030 0.000 1.410 61 H HN 0.123 nan 8.280 nan 0.000 0.528 62 K N 0.629 121.105 120.400 0.128 0.000 2.063 62 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 62 K C 2.373 179.017 176.600 0.072 0.000 1.048 62 K CA 1.621 57.939 56.287 0.051 0.000 0.928 62 K CB -0.014 32.491 32.500 0.009 0.000 0.713 62 K HN 0.124 nan 8.250 nan 0.000 0.442 63 S N 1.510 117.253 115.700 0.072 0.000 2.338 63 S HA -0.080 4.390 4.470 -0.000 0.000 0.218 63 S C 2.042 176.699 174.600 0.096 0.000 1.032 63 S CA 0.962 59.203 58.200 0.068 0.000 0.999 63 S CB -0.379 62.848 63.200 0.045 0.000 0.905 63 S HN 0.157 nan 8.310 nan 0.000 0.439 64 L N 1.264 122.552 121.223 0.108 0.000 1.991 64 L HA -0.179 4.160 4.340 -0.000 0.000 0.221 64 L C 1.612 178.553 176.870 0.117 0.000 1.079 64 L CA 1.264 56.165 54.840 0.101 0.000 0.778 64 L CB -0.996 41.133 42.059 0.116 0.000 0.893 64 L HN 0.448 nan 8.230 nan 0.000 0.437 65 H N 0.307 119.400 119.070 0.038 0.000 3.070 65 H HA 0.138 4.694 4.556 -0.000 0.000 0.313 65 H C 0.925 176.265 175.328 0.021 0.000 0.997 65 H CA 1.076 57.137 56.048 0.022 0.000 1.438 65 H CB 0.800 30.576 29.762 0.024 0.000 1.455 65 H HN 0.392 nan 8.280 nan 0.000 0.575 66 G N 4.358 113.251 108.800 0.154 0.000 2.659 66 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.212 66 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.212 66 G C 1.178 176.114 174.900 0.061 0.000 1.226 66 G CA 0.273 45.465 45.100 0.154 0.000 0.739 66 G HN 0.600 nan 8.290 nan 0.000 0.528 67 L N 1.745 123.004 121.223 0.060 0.000 2.131 67 L HA 0.167 4.507 4.340 -0.000 0.000 0.210 67 L C 2.768 179.645 176.870 0.012 0.000 1.092 67 L CA 3.412 58.273 54.840 0.035 0.000 0.759 67 L CB -0.512 41.571 42.059 0.039 0.000 0.903 67 L HN 0.483 nan 8.230 nan 0.000 0.435 68 T N -1.387 113.164 114.554 -0.005 0.000 2.866 68 T HA -0.071 4.279 4.350 -0.000 0.000 0.250 68 T C 1.878 176.551 174.700 -0.045 0.000 1.033 68 T CA 0.845 62.927 62.100 -0.031 0.000 1.145 68 T CB -0.181 68.653 68.868 -0.056 0.000 0.866 68 T HN 0.252 nan 8.240 nan 0.000 0.434 69 R N 1.020 121.475 120.500 -0.075 0.000 2.179 69 R HA -0.211 4.129 4.340 -0.000 0.000 0.238 69 R C 2.468 178.751 176.300 -0.027 0.000 1.119 69 R CA 2.519 58.574 56.100 -0.075 0.000 0.915 69 R CB -0.794 29.462 30.300 -0.073 0.000 0.870 69 R HN 0.542 nan 8.270 nan 0.000 0.432 70 T N -1.269 113.283 114.554 -0.003 0.000 3.118 70 T HA 0.000 4.350 4.350 -0.000 0.000 0.260 70 T C 1.829 176.530 174.700 0.001 0.000 1.139 70 T CA 0.537 62.640 62.100 0.005 0.000 1.085 70 T CB 0.003 68.881 68.868 0.017 0.000 0.934 70 T HN 0.277 nan 8.240 nan 0.000 0.518 71 L N 0.935 122.155 121.223 -0.005 0.000 2.127 71 L HA 0.207 4.547 4.340 -0.000 0.000 0.203 71 L C 2.513 179.377 176.870 -0.010 0.000 1.080 71 L CA 1.041 55.877 54.840 -0.005 0.000 0.768 71 L CB -0.167 41.888 42.059 -0.006 0.000 0.924 71 L HN 0.350 nan 8.230 nan 0.000 0.444 72 I N -2.442 118.118 120.570 -0.016 0.000 2.439 72 I HA -0.093 4.077 4.170 -0.000 0.000 0.251 72 I C 2.508 178.617 176.117 -0.013 0.000 1.139 72 I CA 1.112 62.402 61.300 -0.018 0.000 1.438 72 I CB -0.989 36.996 38.000 -0.025 0.000 1.085 72 I HN 0.104 nan 8.210 nan 0.000 0.427 73 A N 1.799 124.612 122.820 -0.011 0.000 2.019 73 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 73 A C 2.074 179.657 177.584 -0.002 0.000 1.164 73 A CA 1.663 53.697 52.037 -0.006 0.000 0.644 73 A CB -0.750 18.249 19.000 -0.003 0.000 0.805 73 A HN 0.522 nan 8.150 nan 0.000 0.449 74 N N -0.040 118.659 118.700 -0.002 0.000 2.354 74 N HA 0.004 4.744 4.740 -0.000 0.000 0.179 74 N C 1.844 177.352 175.510 -0.003 0.000 1.021 74 N CA 1.126 54.176 53.050 -0.000 0.000 0.887 74 N CB -0.205 38.281 38.487 -0.001 0.000 0.974 74 N HN 0.469 nan 8.380 nan 0.000 0.437 75 A N 0.689 123.505 122.820 -0.007 0.000 1.929 75 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 75 A C 2.453 180.033 177.584 -0.006 0.000 1.176 75 A CA 0.826 52.857 52.037 -0.009 0.000 0.628 75 A CB -0.572 18.421 19.000 -0.012 0.000 0.816 75 A HN 0.049 nan 8.150 nan 0.000 0.444 76 V N 0.552 120.463 119.914 -0.004 0.000 2.233 76 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 76 V C 2.133 178.230 176.094 0.004 0.000 1.050 76 V CA 2.299 64.598 62.300 -0.001 0.000 1.010 76 V CB -0.714 31.108 31.823 -0.002 0.000 0.637 76 V HN 0.521 nan 8.190 nan 0.000 0.444 77 K N 0.520 120.924 120.400 0.007 0.000 2.633 77 K HA -0.039 4.281 4.320 -0.000 0.000 0.193 77 K C 1.917 178.530 176.600 0.021 0.000 1.033 77 K CA 0.662 56.959 56.287 0.017 0.000 0.980 77 K CB -0.511 32.000 32.500 0.018 0.000 0.800 77 K HN 0.599 nan 8.250 nan 0.000 0.493 78 G N 0.899 109.703 108.800 0.007 0.000 2.470 78 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.220 78 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.220 78 G C 1.303 176.205 174.900 0.004 0.000 1.121 78 G CA 1.143 46.241 45.100 -0.003 0.000 0.766 78 G HN 0.302 nan 8.290 nan 0.000 0.553 79 V N -3.573 116.351 119.914 0.018 0.000 3.432 79 V HA 0.316 4.436 4.120 -0.000 0.000 0.298 79 V C 1.597 177.722 176.094 0.052 0.000 1.464 79 V CA 0.678 62.997 62.300 0.031 0.000 1.046 79 V CB 0.551 32.384 31.823 0.016 0.000 0.887 79 V HN 0.067 nan 8.190 nan 0.000 0.441 80 S N 1.274 117.002 115.700 0.047 0.000 2.671 80 S HA 0.241 4.711 4.470 -0.000 0.000 0.220 80 S C 0.024 174.666 174.600 0.069 0.000 0.951 80 S CA -0.038 58.187 58.200 0.042 0.000 0.932 80 S CB -0.651 62.563 63.200 0.025 0.000 0.777 80 S HN 0.822 nan 8.310 nan 0.000 0.508 81 E N -0.410 119.870 120.200 0.134 0.000 7.439 81 E HA -0.129 4.221 4.350 -0.000 0.000 0.300 81 E C 0.125 176.864 176.600 0.231 0.000 0.813 81 E CA 0.405 56.977 56.400 0.286 0.000 1.419 81 E CB -1.223 28.577 29.700 0.168 0.000 0.921 81 E HN 0.497 nan 8.360 nan 0.000 0.266 82 G N 1.909 110.861 108.800 0.255 0.000 3.863 82 G HA2 0.241 4.201 3.960 -0.000 0.000 0.290 82 G HA3 0.241 4.201 3.960 -0.000 0.000 0.290 82 G C 0.563 175.556 174.900 0.154 0.000 1.018 82 G CA -0.374 44.810 45.100 0.139 0.000 0.824 82 G HN 0.365 nan 8.290 nan 0.000 0.507 83 Y N 2.889 123.162 120.300 -0.046 0.000 1.921 83 Y HA -0.175 4.375 4.550 -0.000 0.000 0.213 83 Y C 2.459 178.319 175.900 -0.067 0.000 1.016 83 Y CA 0.985 59.050 58.100 -0.059 0.000 0.984 83 Y CB -1.271 37.159 38.460 -0.049 0.000 0.901 83 Y HN 0.481 nan 8.280 nan 0.000 0.535 84 S N 0.183 115.974 115.700 0.151 0.000 2.865 84 S HA -0.454 4.016 4.470 -0.000 0.000 0.630 84 S C 0.398 174.990 174.600 -0.013 0.000 3.160 84 S CA 1.119 59.341 58.200 0.037 0.000 3.629 84 S CB -1.212 61.996 63.200 0.013 0.000 0.312 84 S HN 1.018 nan 8.310 nan 0.000 1.632 85 K N 0.123 120.484 120.400 -0.065 0.000 5.420 85 K HA -0.189 4.131 4.320 -0.000 0.000 0.407 85 K C -0.348 176.177 176.600 -0.124 0.000 1.074 85 K CA 1.126 57.326 56.287 -0.146 0.000 1.247 85 K CB -1.581 30.830 32.500 -0.149 0.000 1.725 85 K HN 0.975 nan 8.250 nan 0.000 0.408 86 E N 4.802 124.934 120.200 -0.114 0.000 2.221 86 E HA 0.638 4.988 4.350 -0.000 0.000 0.268 86 E C -0.372 176.208 176.600 -0.034 0.000 0.933 86 E CA -0.888 55.483 56.400 -0.048 0.000 0.809 86 E CB 1.585 31.278 29.700 -0.011 0.000 1.190 86 E HN 0.396 nan 8.360 nan 0.000 0.406 87 L N 1.107 122.350 121.223 0.034 0.000 2.327 87 L HA 0.472 4.812 4.340 -0.000 0.000 0.258 87 L C 0.138 177.085 176.870 0.128 0.000 1.024 87 L CA -1.124 53.779 54.840 0.104 0.000 0.825 87 L CB 1.375 43.509 42.059 0.125 0.000 1.386 87 L HN 0.382 nan 8.230 nan 0.000 0.417 88 L N 0.710 122.044 121.223 0.185 0.000 2.790 88 L HA 0.508 4.848 4.340 -0.000 0.000 0.219 88 L C 0.472 177.469 176.870 0.211 0.000 2.006 88 L CA -0.029 54.911 54.840 0.166 0.000 2.500 88 L CB 0.607 42.747 42.059 0.135 0.000 2.732 88 L HN 0.827 nan 8.230 nan 0.000 0.605 89 I N -4.507 116.207 120.570 0.240 0.000 5.475 89 I HA 0.113 4.283 4.170 -0.000 0.000 0.363 89 I C 0.308 176.600 176.117 0.292 0.000 0.970 89 I CA -0.445 61.028 61.300 0.288 0.000 1.698 89 I CB -0.642 37.493 38.000 0.225 0.000 2.440 89 I HN 0.425 nan 8.210 nan 0.000 0.812 90 K N 1.856 122.353 120.400 0.160 0.000 2.413 90 K HA -0.010 4.310 4.320 -0.000 0.000 0.244 90 K C 0.858 177.483 176.600 0.042 0.000 1.515 90 K CA 1.902 58.229 56.287 0.067 0.000 0.820 90 K CB -1.589 30.914 32.500 0.005 0.000 0.792 90 K HN 1.480 nan 8.250 nan 0.000 0.941 91 G N -0.553 108.201 108.800 -0.077 0.000 2.915 91 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.337 91 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.337 91 G C 0.672 175.525 174.900 -0.078 0.000 1.477 91 G CA 0.074 45.034 45.100 -0.233 0.000 0.916 91 G HN 0.566 nan 8.290 nan 0.000 0.550 92 I N 1.102 121.626 120.570 -0.077 0.000 2.473 92 I HA 0.047 4.217 4.170 -0.000 0.000 0.167 92 I C 2.829 179.064 176.117 0.197 0.000 1.039 92 I CA 1.268 62.604 61.300 0.061 0.000 1.354 92 I CB -0.825 37.212 38.000 0.062 0.000 1.170 92 I HN 0.763 nan 8.210 nan 0.000 0.421 93 G N 0.103 109.073 108.800 0.282 0.000 3.079 93 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.205 93 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.205 93 G C -0.255 174.834 174.900 0.316 0.000 1.203 93 G CA 0.155 45.410 45.100 0.258 0.000 0.929 93 G HN 0.199 nan 8.290 nan 0.000 0.498 94 Y N 0.432 120.769 120.300 0.062 0.000 2.404 94 Y HA 0.483 5.033 4.550 -0.000 0.000 0.344 94 Y C 0.967 176.907 175.900 0.065 0.000 0.970 94 Y CA -1.820 56.325 58.100 0.075 0.000 1.180 94 Y CB 0.958 39.475 38.460 0.095 0.000 1.138 94 Y HN 0.412 nan 8.280 nan 0.000 0.510 95 R N 1.096 121.687 120.500 0.151 0.000 2.524 95 R HA 0.527 4.867 4.340 -0.000 0.000 0.163 95 R C -1.082 175.252 176.300 0.058 0.000 1.269 95 R CA -0.437 55.727 56.100 0.106 0.000 0.847 95 R CB -0.734 29.622 30.300 0.094 0.000 1.381 95 R HN 0.533 nan 8.270 nan 0.000 0.552 96 A N 1.750 124.596 122.820 0.043 0.000 2.565 96 A HA 0.208 4.528 4.320 -0.000 0.000 0.237 96 A C 0.208 177.798 177.584 0.011 0.000 1.053 96 A CA 0.219 52.261 52.037 0.008 0.000 0.755 96 A CB 0.320 19.317 19.000 -0.005 0.000 0.980 96 A HN 0.698 nan 8.150 nan 0.000 0.506 97 R N 1.063 121.557 120.500 -0.009 0.000 2.867 97 R HA 0.742 5.082 4.340 -0.000 0.000 0.227 97 R C -1.033 175.248 176.300 -0.031 0.000 1.372 97 R CA -0.824 55.272 56.100 -0.007 0.000 1.083 97 R CB 0.550 30.847 30.300 -0.005 0.000 1.596 97 R HN 0.615 nan 8.270 nan 0.000 0.522 98 L N 0.623 121.832 121.223 -0.023 0.000 2.334 98 L HA 0.446 4.786 4.340 -0.000 0.000 0.275 98 L C -0.945 175.896 176.870 -0.048 0.000 1.036 98 L CA -0.251 54.565 54.840 -0.041 0.000 0.807 98 L CB 1.890 43.949 42.059 0.000 0.000 1.231 98 L HN 0.314 nan 8.230 nan 0.000 0.438 99 V N 5.659 125.528 119.914 -0.074 0.000 2.464 99 V HA 0.746 4.866 4.120 -0.000 0.000 0.255 99 V C 0.149 176.212 176.094 -0.051 0.000 0.946 99 V CA 0.713 62.976 62.300 -0.061 0.000 0.988 99 V CB -0.365 31.412 31.823 -0.078 0.000 1.210 99 V HN 1.245 nan 8.190 nan 0.000 0.523 100 G N 4.591 113.377 108.800 -0.023 0.000 2.615 100 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.218 100 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.218 100 G C 0.178 175.087 174.900 0.014 0.000 1.339 100 G CA 0.032 45.129 45.100 -0.005 0.000 0.884 100 G HN 0.660 nan 8.290 nan 0.000 0.559 101 R N 0.743 121.263 120.500 0.034 0.000 2.526 101 R HA 0.427 4.767 4.340 -0.000 0.000 0.223 101 R C 0.841 177.210 176.300 0.116 0.000 1.250 101 R CA 0.839 56.989 56.100 0.084 0.000 1.227 101 R CB -0.587 29.756 30.300 0.071 0.000 1.109 101 R HN 0.986 nan 8.270 nan 0.000 0.499 102 A N 0.389 123.208 122.820 -0.001 0.000 2.414 102 A HA 0.436 4.756 4.320 -0.000 0.000 0.306 102 A C -1.032 176.309 177.584 -0.404 0.000 1.054 102 A CA -0.780 51.156 52.037 -0.169 0.000 0.724 102 A CB 1.240 20.165 19.000 -0.125 0.000 1.267 102 A HN 0.160 nan 8.150 nan 0.000 0.418 103 L N 0.490 121.147 121.223 -0.944 0.000 2.567 103 L HA 0.836 5.176 4.340 -0.000 0.000 0.238 103 L C 0.093 176.714 176.870 -0.414 0.000 1.168 103 L CA 0.143 54.517 54.840 -0.777 0.000 0.817 103 L CB 1.006 42.330 42.059 -1.226 0.000 1.409 103 L HN 0.836 nan 8.230 nan 0.000 0.502 104 E N 0.865 120.900 120.200 -0.276 0.000 2.558 104 E HA 0.306 4.656 4.350 -0.000 0.000 0.345 104 E C -2.047 174.475 176.600 -0.129 0.000 0.928 104 E CA -0.297 55.995 56.400 -0.180 0.000 0.774 104 E CB 0.365 29.984 29.700 -0.136 0.000 1.462 104 E HN 0.470 nan 8.360 nan 0.000 0.387 105 L N 2.837 123.984 121.223 -0.127 0.000 2.375 105 L HA 0.625 4.965 4.340 -0.000 0.000 0.271 105 L C -0.284 176.523 176.870 -0.106 0.000 1.107 105 L CA 0.064 54.844 54.840 -0.100 0.000 0.806 105 L CB 1.630 43.628 42.059 -0.101 0.000 1.146 105 L HN 0.667 nan 8.230 nan 0.000 0.447 106 T N 2.919 117.418 114.554 -0.092 0.000 3.176 106 T HA 0.486 4.836 4.350 -0.000 0.000 0.337 106 T C -0.830 173.769 174.700 -0.167 0.000 0.957 106 T CA -0.444 61.598 62.100 -0.097 0.000 1.092 106 T CB 1.011 69.845 68.868 -0.056 0.000 1.018 106 T HN 0.426 nan 8.240 nan 0.000 0.473 107 V N -0.035 119.734 119.914 -0.242 0.000 2.737 107 V HA 0.879 4.999 4.120 -0.000 0.000 0.298 107 V C 0.666 176.509 176.094 -0.418 0.000 1.163 107 V CA 0.090 61.991 62.300 -0.664 0.000 0.925 107 V CB 0.921 32.177 31.823 -0.945 0.000 1.037 107 V HN 1.009 nan 8.190 nan 0.000 0.433 108 G N 4.414 112.976 108.800 -0.397 0.000 5.260 108 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.276 108 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.276 108 G C 0.016 174.938 174.900 0.038 0.000 1.357 108 G CA 0.750 45.827 45.100 -0.038 0.000 1.008 108 G HN 1.547 nan 8.290 nan 0.000 0.777 109 F N 3.027 122.947 119.950 -0.050 0.000 2.480 109 F HA 0.161 4.688 4.527 -0.000 0.000 0.409 109 F C 2.203 178.014 175.800 0.017 0.000 0.979 109 F CA 1.004 59.001 58.000 -0.006 0.000 1.184 109 F CB 0.264 39.259 39.000 -0.009 0.000 0.925 109 F HN 0.560 nan 8.300 nan 0.000 0.543 110 S N 1.402 117.190 115.700 0.146 0.000 2.420 110 S HA -0.213 4.257 4.470 -0.000 0.000 0.237 110 S C 0.495 175.185 174.600 0.151 0.000 1.023 110 S CA 1.227 59.486 58.200 0.098 0.000 0.991 110 S CB -0.591 62.634 63.200 0.042 0.000 0.792 110 S HN 0.770 nan 8.310 nan 0.000 0.488 111 H N 2.511 121.649 119.070 0.113 0.000 2.589 111 H HA 0.407 4.963 4.556 -0.000 0.000 0.335 111 H C -2.489 172.871 175.328 0.054 0.000 1.019 111 H CA -2.672 53.417 56.048 0.068 0.000 1.213 111 H CB 1.441 31.237 29.762 0.057 0.000 1.472 111 H HN 0.220 nan 8.280 nan 0.000 0.508 112 P HA -0.083 nan 4.420 nan 0.000 0.269 112 P C -0.858 176.357 177.300 -0.141 0.000 1.205 112 P CA 0.004 63.096 63.100 -0.014 0.000 0.780 112 P CB 1.392 33.091 31.700 -0.003 0.000 0.858 113 V N 2.474 122.282 119.914 -0.176 0.000 2.711 113 V HA 0.281 4.401 4.120 -0.000 0.000 0.304 113 V C 0.469 176.450 176.094 -0.188 0.000 1.097 113 V CA -0.729 61.437 62.300 -0.224 0.000 0.906 113 V CB 1.782 33.398 31.823 -0.344 0.000 1.015 113 V HN 0.559 nan 8.190 nan 0.000 0.427 114 V N 6.404 126.219 119.914 -0.165 0.000 4.037 114 V HA 0.705 4.825 4.120 -0.000 0.000 0.263 114 V C 0.455 176.457 176.094 -0.153 0.000 0.880 114 V CA 1.187 63.396 62.300 -0.151 0.000 0.823 114 V CB 0.602 32.346 31.823 -0.131 0.000 1.171 114 V HN 0.850 nan 8.190 nan 0.000 0.378 115 V N -1.130 118.693 119.914 -0.151 0.000 5.619 115 V HA 0.638 4.758 4.120 -0.000 0.000 0.302 115 V C -0.474 175.570 176.094 -0.083 0.000 1.590 115 V CA 0.070 62.294 62.300 -0.128 0.000 0.752 115 V CB 1.239 32.925 31.823 -0.227 0.000 1.366 115 V HN 1.159 nan 8.190 nan 0.000 0.428 116 E N -0.147 120.027 120.200 -0.042 0.000 2.388 116 E HA 0.402 4.752 4.350 -0.000 0.000 0.281 116 E C -3.115 173.541 176.600 0.094 0.000 1.046 116 E CA -1.485 54.922 56.400 0.011 0.000 0.825 116 E CB 2.714 32.427 29.700 0.022 0.000 1.243 116 E HN 0.437 nan 8.360 nan 0.000 0.438 117 P HA 0.232 nan 4.420 nan 0.000 0.277 117 P C -2.392 174.959 177.300 0.086 0.000 1.354 117 P CA -0.926 62.233 63.100 0.099 0.000 0.891 117 P CB 0.167 31.894 31.700 0.045 0.000 1.058 118 P HA 0.141 nan 4.420 nan 0.000 0.234 118 P C -0.024 177.274 177.300 -0.003 0.000 1.799 118 P CA -0.383 62.737 63.100 0.034 0.000 1.118 118 P CB 0.375 32.077 31.700 0.004 0.000 1.827 119 E N 2.295 122.495 120.200 0.000 0.000 3.306 119 E HA -0.006 4.344 4.350 -0.000 0.000 0.230 119 E C 0.925 177.504 176.600 -0.034 0.000 0.992 119 E CA 1.194 57.586 56.400 -0.013 0.000 0.938 119 E CB -0.848 28.846 29.700 -0.010 0.000 0.904 119 E HN 0.765 nan 8.360 nan 0.000 0.568 120 G N 3.815 112.586 108.800 -0.048 0.000 2.205 120 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.180 120 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.180 120 G C 0.070 174.900 174.900 -0.117 0.000 1.004 120 G CA -0.095 44.961 45.100 -0.074 0.000 0.670 120 G HN 0.512 nan 8.290 nan 0.000 0.496 121 I N 1.181 121.677 120.570 -0.124 0.000 2.647 121 I HA 0.549 4.719 4.170 -0.000 0.000 0.295 121 I C -0.251 175.751 176.117 -0.191 0.000 1.078 121 I CA -0.835 60.345 61.300 -0.200 0.000 1.048 121 I CB 2.519 40.370 38.000 -0.249 0.000 1.239 121 I HN 0.018 nan 8.210 nan 0.000 0.421 122 T N 3.903 118.319 114.554 -0.229 0.000 2.912 122 T HA 0.600 4.950 4.350 -0.000 0.000 0.288 122 T C -0.470 174.107 174.700 -0.205 0.000 1.030 122 T CA -0.357 61.671 62.100 -0.120 0.000 1.020 122 T CB 1.458 70.296 68.868 -0.049 0.000 1.056 122 T HN 0.118 nan 8.240 nan 0.000 0.480 123 F N 1.001 120.947 119.950 -0.006 0.000 2.362 123 F HA 0.643 5.170 4.527 -0.000 0.000 0.340 123 F C 0.911 176.724 175.800 0.022 0.000 1.088 123 F CA -0.616 57.386 58.000 0.004 0.000 1.096 123 F CB 0.853 39.852 39.000 -0.001 0.000 1.486 123 F HN 0.276 nan 8.300 nan 0.000 0.500 124 E N 0.129 120.493 120.200 0.273 0.000 2.481 124 E HA 0.268 4.618 4.350 -0.000 0.000 0.301 124 E C -1.623 175.056 176.600 0.131 0.000 0.948 124 E CA -0.121 56.373 56.400 0.155 0.000 0.804 124 E CB 2.115 31.881 29.700 0.110 0.000 1.265 124 E HN 0.254 nan 8.360 nan 0.000 0.406 125 V N 4.510 124.479 119.914 0.091 0.000 2.572 125 V HA 0.195 4.315 4.120 -0.000 0.000 0.274 125 V C -2.109 174.014 176.094 0.049 0.000 1.075 125 V CA -0.991 61.349 62.300 0.066 0.000 1.237 125 V CB 0.979 32.830 31.823 0.046 0.000 1.517 125 V HN 0.329 nan 8.190 nan 0.000 0.616 126 P HA 0.284 nan 4.420 nan 0.000 0.241 126 P C -0.127 177.192 177.300 0.033 0.000 1.760 126 P CA 0.611 63.731 63.100 0.035 0.000 1.081 126 P CB -0.010 31.708 31.700 0.031 0.000 1.975 127 E N 1.196 121.415 120.200 0.032 0.000 6.768 127 E HA -0.065 4.285 4.350 -0.000 0.000 0.520 127 E C -2.423 174.199 176.600 0.038 0.000 0.668 127 E CA -0.717 55.702 56.400 0.031 0.000 2.527 127 E CB -0.966 28.752 29.700 0.030 0.000 0.857 127 E HN 0.197 nan 8.360 nan 0.000 0.262 128 P HA -0.106 nan 4.420 nan 0.000 0.233 128 P C 0.725 178.059 177.300 0.056 0.000 1.167 128 P CA 1.272 64.396 63.100 0.040 0.000 0.770 128 P CB 0.001 31.722 31.700 0.034 0.000 0.837 129 T N -3.138 111.450 114.554 0.056 0.000 3.244 129 T HA 0.275 4.625 4.350 -0.000 0.000 0.254 129 T C 0.552 175.292 174.700 0.068 0.000 1.024 129 T CA -0.479 61.662 62.100 0.068 0.000 0.920 129 T CB 0.000 68.902 68.868 0.056 0.000 1.042 129 T HN 0.045 nan 8.240 nan 0.000 0.572 130 R N 0.133 120.673 120.500 0.067 0.000 2.579 130 R HA 0.567 4.907 4.340 -0.000 0.000 0.260 130 R C -2.586 173.758 176.300 0.073 0.000 1.103 130 R CA -0.537 55.603 56.100 0.067 0.000 0.942 130 R CB 2.141 32.471 30.300 0.049 0.000 1.251 130 R HN 0.122 nan 8.270 nan 0.000 0.450 131 V N 4.934 124.898 119.914 0.083 0.000 2.697 131 V HA 0.404 4.524 4.120 -0.000 0.000 0.296 131 V C -0.680 175.467 176.094 0.087 0.000 1.140 131 V CA -0.792 61.568 62.300 0.100 0.000 0.921 131 V CB 1.798 33.698 31.823 0.129 0.000 1.036 131 V HN 0.876 nan 8.190 nan 0.000 0.438 132 R N 3.654 124.198 120.500 0.074 0.000 2.923 132 R HA 0.943 5.283 4.340 -0.000 0.000 0.252 132 R C -1.817 174.493 176.300 0.017 0.000 1.130 132 R CA -0.744 55.376 56.100 0.032 0.000 1.043 132 R CB 2.290 32.603 30.300 0.022 0.000 1.205 132 R HN 0.323 nan 8.270 nan 0.000 0.495 133 V N 1.382 121.267 119.914 -0.047 0.000 2.487 133 V HA 0.278 4.398 4.120 -0.000 0.000 0.298 133 V C -0.569 175.470 176.094 -0.093 0.000 1.028 133 V CA -0.735 61.478 62.300 -0.145 0.000 0.860 133 V CB 2.113 33.775 31.823 -0.269 0.000 0.991 133 V HN 0.887 nan 8.190 nan 0.000 0.427 134 S N 4.054 119.687 115.700 -0.111 0.000 2.414 134 S HA 0.475 4.945 4.470 -0.000 0.000 0.290 134 S C 0.455 174.814 174.600 -0.401 0.000 1.160 134 S CA -0.236 57.871 58.200 -0.155 0.000 1.069 134 S CB 0.560 63.701 63.200 -0.099 0.000 1.012 134 S HN 0.980 nan 8.310 nan 0.000 0.510 135 G N 1.756 110.312 108.800 -0.406 0.000 2.416 135 G HA2 0.619 4.579 3.960 -0.000 0.000 0.329 135 G HA3 0.619 4.579 3.960 -0.000 0.000 0.329 135 G C 0.270 174.940 174.900 -0.383 0.000 1.173 135 G CA -0.705 44.195 45.100 -0.334 0.000 0.929 135 G HN 0.698 nan 8.290 nan 0.000 0.475 136 I N 0.129 120.534 120.570 -0.274 0.000 4.139 136 I HA 0.105 4.275 4.170 -0.000 0.000 0.320 136 I C 1.422 177.474 176.117 -0.110 0.000 1.290 136 I CA -0.012 61.169 61.300 -0.198 0.000 1.253 136 I CB 0.449 38.344 38.000 -0.175 0.000 1.122 136 I HN 0.490 nan 8.210 nan 0.000 0.421 137 D N 1.297 121.635 120.400 -0.104 0.000 2.256 137 D HA 0.014 4.654 4.640 -0.000 0.000 0.279 137 D C 1.202 177.470 176.300 -0.053 0.000 1.209 137 D CA 1.013 54.972 54.000 -0.068 0.000 0.946 137 D CB 0.908 41.669 40.800 -0.066 0.000 0.914 137 D HN -0.074 nan 8.370 nan 0.000 0.278 138 K N -1.478 118.892 120.400 -0.050 0.000 2.995 138 K HA -0.117 4.203 4.320 -0.000 0.000 0.304 138 K C 1.163 177.744 176.600 -0.031 0.000 3.048 138 K CA 1.203 57.469 56.287 -0.035 0.000 1.611 138 K CB -1.333 31.155 32.500 -0.020 0.000 3.266 138 K HN 0.107 nan 8.250 nan 0.000 0.276 139 Q N 1.932 121.721 119.800 -0.019 0.000 2.376 139 Q HA -0.085 4.255 4.340 -0.000 0.000 0.211 139 Q C 1.452 177.441 176.000 -0.018 0.000 0.986 139 Q CA 2.410 58.207 55.803 -0.011 0.000 0.886 139 Q CB -0.192 28.543 28.738 -0.005 0.000 0.927 139 Q HN 0.436 nan 8.270 nan 0.000 0.457 140 K N -0.423 119.957 120.400 -0.033 0.000 2.305 140 K HA 0.040 4.360 4.320 -0.000 0.000 0.199 140 K C 1.614 178.177 176.600 -0.062 0.000 1.047 140 K CA 0.733 56.994 56.287 -0.043 0.000 0.976 140 K CB 0.173 32.642 32.500 -0.051 0.000 0.765 140 K HN 0.196 nan 8.250 nan 0.000 0.474 141 V N 0.171 120.043 119.914 -0.071 0.000 2.426 141 V HA 0.031 4.151 4.120 -0.000 0.000 0.242 141 V C 2.073 178.124 176.094 -0.072 0.000 1.036 141 V CA 1.846 64.088 62.300 -0.097 0.000 1.044 141 V CB -0.073 31.686 31.823 -0.106 0.000 0.688 141 V HN 0.508 nan 8.190 nan 0.000 0.462 142 G N -0.871 107.903 108.800 -0.043 0.000 2.499 142 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.221 142 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.221 142 G C 1.420 176.331 174.900 0.019 0.000 1.109 142 G CA 1.255 46.347 45.100 -0.013 0.000 0.749 142 G HN 0.545 nan 8.290 nan 0.000 0.568 143 Q N 0.214 120.016 119.800 0.003 0.000 1.994 143 Q HA -0.004 4.336 4.340 -0.000 0.000 0.198 143 Q C 2.654 178.666 176.000 0.020 0.000 0.976 143 Q CA 1.463 57.276 55.803 0.017 0.000 0.828 143 Q CB -0.582 28.157 28.738 0.002 0.000 0.894 143 Q HN 0.212 nan 8.270 nan 0.000 0.432 144 V N 1.352 121.257 119.914 -0.014 0.000 2.546 144 V HA -0.309 3.811 4.120 -0.000 0.000 0.254 144 V C 2.165 178.269 176.094 0.018 0.000 1.076 144 V CA 1.583 63.875 62.300 -0.014 0.000 1.087 144 V CB -1.518 30.245 31.823 -0.100 0.000 0.674 144 V HN 0.498 nan 8.190 nan 0.000 0.470 145 A N 0.545 123.367 122.820 0.004 0.000 1.827 145 A HA -0.140 4.180 4.320 -0.000 0.000 0.215 145 A C 2.529 180.220 177.584 0.178 0.000 1.212 145 A CA 2.361 54.413 52.037 0.024 0.000 0.624 145 A CB -1.370 17.576 19.000 -0.090 0.000 0.853 145 A HN 0.600 nan 8.150 nan 0.000 0.450 146 A N 0.053 123.021 122.820 0.246 0.000 1.909 146 A HA -0.361 3.959 4.320 -0.000 0.000 0.221 146 A C 1.886 179.546 177.584 0.128 0.000 1.223 146 A CA 2.402 54.565 52.037 0.211 0.000 0.658 146 A CB -1.510 17.572 19.000 0.137 0.000 0.831 146 A HN 0.779 nan 8.150 nan 0.000 0.462 147 N N -0.628 118.128 118.700 0.094 0.000 2.049 147 N HA -0.202 4.538 4.740 -0.000 0.000 0.198 147 N C 1.546 177.103 175.510 0.079 0.000 1.030 147 N CA 1.692 54.784 53.050 0.070 0.000 0.870 147 N CB -0.271 38.253 38.487 0.060 0.000 1.045 147 N HN 0.424 nan 8.380 nan 0.000 0.434 148 I N 0.760 121.394 120.570 0.107 0.000 2.584 148 I HA -0.092 4.078 4.170 -0.000 0.000 0.255 148 I C 2.415 178.600 176.117 0.113 0.000 1.145 148 I CA 0.691 62.057 61.300 0.110 0.000 1.462 148 I CB -0.838 37.254 38.000 0.153 0.000 1.102 148 I HN 0.128 nan 8.210 nan 0.000 0.433 149 R N 2.633 123.227 120.500 0.157 0.000 2.103 149 R HA -0.138 4.202 4.340 -0.000 0.000 0.242 149 R C 1.967 178.311 176.300 0.073 0.000 1.142 149 R CA 2.224 58.424 56.100 0.167 0.000 0.960 149 R CB -0.717 29.753 30.300 0.283 0.000 0.858 149 R HN 0.239 nan 8.270 nan 0.000 0.439 150 A N 0.499 123.356 122.820 0.061 0.000 2.235 150 A HA 0.130 4.450 4.320 -0.000 0.000 0.208 150 A C 1.684 179.294 177.584 0.044 0.000 1.172 150 A CA 0.553 52.611 52.037 0.035 0.000 0.786 150 A CB -0.349 18.669 19.000 0.029 0.000 0.804 150 A HN 0.319 nan 8.150 nan 0.000 0.479 151 I N -0.687 119.908 120.570 0.042 0.000 2.361 151 I HA -0.039 4.131 4.170 -0.000 0.000 0.251 151 I C 0.761 176.936 176.117 0.096 0.000 1.133 151 I CA 1.129 62.438 61.300 0.015 0.000 1.413 151 I CB -0.846 37.135 38.000 -0.031 0.000 1.073 151 I HN 0.118 nan 8.210 nan 0.000 0.424 152 R N 1.959 122.526 120.500 0.111 0.000 2.533 152 R HA 0.237 4.577 4.340 -0.000 0.000 0.288 152 R C -0.605 175.736 176.300 0.068 0.000 1.039 152 R CA -0.723 55.475 56.100 0.162 0.000 0.909 152 R CB 1.983 32.416 30.300 0.223 0.000 1.195 152 R HN 0.083 nan 8.270 nan 0.000 0.438 153 K N 3.863 124.294 120.400 0.051 0.000 2.276 153 K HA 0.386 4.706 4.320 -0.000 0.000 0.283 153 K C -2.350 174.204 176.600 -0.075 0.000 1.044 153 K CA -1.606 54.663 56.287 -0.030 0.000 0.944 153 K CB 0.908 33.401 32.500 -0.013 0.000 1.012 153 K HN 0.221 nan 8.250 nan 0.000 0.472 154 P HA 0.110 nan 4.420 nan 0.000 0.282 154 P C -0.303 176.938 177.300 -0.098 0.000 1.274 154 P CA 0.097 63.014 63.100 -0.305 0.000 0.770 154 P CB 0.893 32.067 31.700 -0.876 0.000 0.867 155 S N 1.995 117.698 115.700 0.004 0.000 4.189 155 S HA 0.228 4.698 4.470 -0.000 0.000 0.642 155 S C -0.397 174.228 174.600 0.042 0.000 0.975 155 S CA 0.360 58.580 58.200 0.035 0.000 1.158 155 S CB -1.317 61.879 63.200 -0.006 0.000 0.330 155 S HN 0.886 nan 8.310 nan 0.000 1.771 156 A N -0.179 122.682 122.820 0.067 0.000 2.396 156 A HA 0.454 4.774 4.320 -0.000 0.000 0.219 156 A C 0.083 177.773 177.584 0.177 0.000 2.865 156 A CA 0.989 53.077 52.037 0.085 0.000 1.566 156 A CB -0.761 18.283 19.000 0.074 0.000 0.258 156 A HN 2.261 nan 8.150 nan 0.000 0.553 157 Y N -0.868 119.416 120.300 -0.027 0.000 3.231 157 Y HA 0.008 4.558 4.550 -0.000 0.000 0.399 157 Y C -0.632 175.214 175.900 -0.089 0.000 1.488 157 Y CA 1.540 59.612 58.100 -0.046 0.000 1.474 157 Y CB -0.610 37.862 38.460 0.020 0.000 0.843 157 Y HN 0.853 nan 8.280 nan 0.000 0.366 158 H N -0.108 119.003 119.070 0.069 0.000 2.961 158 H HA 0.553 5.109 4.556 -0.000 0.000 0.278 158 H C -0.103 175.216 175.328 -0.016 0.000 1.338 158 H CA 0.514 56.544 56.048 -0.030 0.000 1.373 158 H CB 1.554 31.202 29.762 -0.190 0.000 1.915 158 H HN 0.122 nan 8.280 nan 0.000 0.500 159 E N 0.501 120.830 120.200 0.215 0.000 4.481 159 E HA -0.082 4.268 4.350 -0.000 0.000 0.419 159 E C -0.538 176.115 176.600 0.088 0.000 2.425 159 E CA 0.880 57.326 56.400 0.078 0.000 2.459 159 E CB -0.584 29.120 29.700 0.007 0.000 0.770 159 E HN 0.568 nan 8.360 nan 0.000 0.624 160 K N 0.837 121.224 120.400 -0.021 0.000 3.015 160 K HA 0.618 4.938 4.320 -0.000 0.000 0.340 160 K C 0.830 177.516 176.600 0.144 0.000 1.002 160 K CA -0.304 55.938 56.287 -0.076 0.000 1.190 160 K CB -0.546 31.585 32.500 -0.615 0.000 1.241 160 K HN 1.115 nan 8.250 nan 0.000 0.507 161 G N -0.222 108.642 108.800 0.106 0.000 2.707 161 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.686 161 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.686 161 G C -0.613 174.440 174.900 0.255 0.000 1.315 161 G CA -0.571 44.654 45.100 0.208 0.000 0.832 161 G HN 0.515 nan 8.290 nan 0.000 0.573 162 I N 0.555 121.197 120.570 0.119 0.000 2.581 162 I HA 0.571 4.741 4.170 -0.000 0.000 0.288 162 I C 0.382 176.499 176.117 0.000 0.000 1.047 162 I CA -0.370 61.036 61.300 0.177 0.000 1.374 162 I CB 0.908 38.994 38.000 0.144 0.000 1.423 162 I HN 0.526 nan 8.210 nan 0.000 0.549 163 Y N 3.017 123.411 120.300 0.157 0.000 2.876 163 Y HA 0.354 4.904 4.550 -0.000 0.000 0.317 163 Y C -0.224 175.857 175.900 0.302 0.000 1.369 163 Y CA -0.451 57.751 58.100 0.170 0.000 1.101 163 Y CB 0.551 39.085 38.460 0.124 0.000 1.346 163 Y HN 0.285 nan 8.280 nan 0.000 0.505 164 Y N -0.596 119.851 120.300 0.245 0.000 2.740 164 Y HA 0.573 5.123 4.550 -0.000 0.000 0.199 164 Y C 1.265 177.235 175.900 0.116 0.000 0.981 164 Y CA 0.876 59.059 58.100 0.139 0.000 1.479 164 Y CB -0.256 38.266 38.460 0.104 0.000 1.152 164 Y HN 0.543 nan 8.280 nan 0.000 0.472 165 A N -1.263 121.740 122.820 0.305 0.000 2.726 165 A HA 0.405 4.725 4.320 -0.000 0.000 0.192 165 A C 1.231 178.903 177.584 0.147 0.000 1.412 165 A CA 0.493 52.626 52.037 0.159 0.000 1.073 165 A CB -1.019 18.042 19.000 0.103 0.000 1.331 165 A HN 0.478 nan 8.150 nan 0.000 0.537 166 G N 0.361 109.282 108.800 0.201 0.000 2.467 166 G HA2 0.405 4.365 3.960 -0.000 0.000 0.243 166 G HA3 0.405 4.365 3.960 -0.000 0.000 0.243 166 G C -0.028 174.936 174.900 0.107 0.000 1.521 166 G CA 0.122 45.308 45.100 0.144 0.000 1.055 166 G HN 0.458 nan 8.290 nan 0.000 0.553 167 E N 0.095 120.354 120.200 0.100 0.000 2.288 167 E HA 0.406 4.756 4.350 -0.000 0.000 0.268 167 E C -2.431 174.237 176.600 0.114 0.000 0.885 167 E CA -1.516 54.929 56.400 0.075 0.000 0.767 167 E CB 2.158 31.891 29.700 0.054 0.000 1.220 167 E HN 0.371 nan 8.360 nan 0.000 0.427 168 P HA 0.184 nan 4.420 nan 0.000 0.288 168 P C -0.668 176.703 177.300 0.117 0.000 1.267 168 P CA -0.481 62.720 63.100 0.168 0.000 0.815 168 P CB 1.295 33.060 31.700 0.109 0.000 0.989 169 V N 3.629 123.581 119.914 0.063 0.000 2.904 169 V HA 0.287 4.407 4.120 -0.000 0.000 0.305 169 V C 1.094 177.007 176.094 -0.301 0.000 1.067 169 V CA -0.495 61.780 62.300 -0.043 0.000 1.044 169 V CB 1.138 32.935 31.823 -0.043 0.000 1.050 169 V HN 0.789 nan 8.190 nan 0.000 0.475 170 R N 4.480 124.850 120.500 -0.216 0.000 2.544 170 R HA 0.881 5.221 4.340 -0.000 0.000 0.205 170 R C -0.171 176.062 176.300 -0.110 0.000 1.324 170 R CA 0.612 56.542 56.100 -0.282 0.000 1.008 170 R CB -0.466 29.928 30.300 0.156 0.000 2.138 170 R HN 1.601 nan 8.270 nan 0.000 0.514 171 L N 0.000 121.451 121.223 0.379 0.000 2.949 171 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 171 L CA 0.000 nan 54.840 nan 0.000 0.813 171 L CB 0.000 nan 42.059 nan 0.000 0.961 171 L HN 0.000 nan 8.230 nan 0.000 0.502