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 3ms1_1_G 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 IYYAGEPVR 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 0.000 177.298 177.300 -0.004 0.000 1.155 12 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 12 P CB 0.000 31.700 31.700 0.000 0.000 0.726 13 K N 0.494 120.891 120.400 -0.006 0.000 2.270 13 K HA 0.454 4.774 4.320 -0.000 0.000 0.276 13 K C 1.286 177.881 176.600 -0.009 0.000 1.023 13 K CA 0.843 57.126 56.287 -0.007 0.000 0.955 13 K CB 0.963 33.459 32.500 -0.006 0.000 0.975 13 K HN 0.367 nan 8.250 nan 0.000 0.471 14 G N 0.800 109.595 108.800 -0.008 0.000 2.196 14 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.268 14 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.268 14 G C 0.512 175.406 174.900 -0.010 0.000 0.975 14 G CA 0.884 45.978 45.100 -0.010 0.000 0.648 14 G HN 0.543 nan 8.290 nan 0.000 0.538 15 V N -2.831 117.077 119.914 -0.010 0.000 3.751 15 V HA 0.781 4.901 4.120 -0.000 0.000 0.279 15 V C 0.838 176.927 176.094 -0.007 0.000 1.010 15 V CA 0.708 63.003 62.300 -0.010 0.000 1.015 15 V CB 1.454 33.272 31.823 -0.008 0.000 1.240 15 V HN 0.680 nan 8.190 nan 0.000 0.438 16 S N -0.404 115.292 115.700 -0.006 0.000 2.593 16 S HA 0.304 4.774 4.470 -0.000 0.000 0.178 16 S C -0.633 173.965 174.600 -0.003 0.000 1.114 16 S CA -0.371 57.826 58.200 -0.004 0.000 1.199 16 S CB 0.565 63.762 63.200 -0.005 0.000 1.564 16 S HN 0.699 nan 8.310 nan 0.000 0.407 17 V N 2.840 122.753 119.914 -0.002 0.000 2.446 17 V HA 0.169 4.289 4.120 -0.000 0.000 0.276 17 V C 0.340 176.434 176.094 -0.000 0.000 1.030 17 V CA 0.376 62.675 62.300 -0.001 0.000 1.033 17 V CB 0.418 32.241 31.823 -0.000 0.000 0.993 17 V HN 0.542 nan 8.190 nan 0.000 0.477 18 E N 3.937 124.137 120.200 0.000 0.000 2.165 18 E HA 0.449 4.799 4.350 -0.000 0.000 0.266 18 E C -0.935 175.665 176.600 0.001 0.000 0.889 18 E CA -0.704 55.696 56.400 0.000 0.000 0.756 18 E CB 2.342 32.042 29.700 0.000 0.000 1.131 18 E HN 0.438 nan 8.360 nan 0.000 0.411 19 V N 2.296 122.211 119.914 0.001 0.000 2.686 19 V HA 0.481 4.601 4.120 -0.000 0.000 0.295 19 V C 0.280 176.375 176.094 0.002 0.000 1.055 19 V CA 0.046 62.347 62.300 0.002 0.000 1.050 19 V CB 1.166 32.990 31.823 0.003 0.000 0.984 19 V HN 0.829 nan 8.190 nan 0.000 0.482 20 A N 5.448 128.270 122.820 0.002 0.000 2.486 20 A HA 0.864 5.184 4.320 -0.000 0.000 0.289 20 A C -2.135 175.450 177.584 0.003 0.000 1.176 20 A CA -1.386 50.652 52.037 0.002 0.000 0.757 20 A CB 1.046 20.047 19.000 0.001 0.000 1.337 20 A HN 0.591 nan 8.150 nan 0.000 0.423 21 P HA -0.082 nan 4.420 nan 0.000 0.205 21 P C 1.200 178.502 177.300 0.003 0.000 1.164 21 P CA 2.218 65.320 63.100 0.004 0.000 0.938 21 P CB 0.059 31.761 31.700 0.003 0.000 0.777 22 G N -1.324 107.477 108.800 0.002 0.000 3.523 22 G HA2 0.156 4.116 3.960 -0.000 0.000 0.270 22 G HA3 0.156 4.116 3.960 -0.000 0.000 0.270 22 G C 0.270 175.169 174.900 -0.001 0.000 1.134 22 G CA -0.201 44.899 45.100 0.001 0.000 0.825 22 G HN 0.236 nan 8.290 nan 0.000 0.534 23 R N -1.718 118.782 120.500 -0.000 0.000 2.747 23 R HA 0.630 4.970 4.340 -0.000 0.000 0.272 23 R C -2.283 174.017 176.300 -0.001 0.000 1.032 23 R CA -0.694 55.405 56.100 -0.001 0.000 0.896 23 R CB 0.873 31.172 30.300 -0.001 0.000 1.253 23 R HN -0.049 nan 8.270 nan 0.000 0.461 24 V N 1.106 121.020 119.914 -0.001 0.000 2.623 24 V HA 0.409 4.529 4.120 -0.000 0.000 0.304 24 V C -0.687 175.408 176.094 0.001 0.000 1.054 24 V CA -0.926 61.373 62.300 -0.000 0.000 0.882 24 V CB 2.222 34.043 31.823 -0.002 0.000 1.002 24 V HN 0.598 nan 8.190 nan 0.000 0.424 25 K N 4.030 124.430 120.400 0.001 0.000 2.299 25 K HA 0.600 4.920 4.320 -0.000 0.000 0.268 25 K C -0.820 175.780 176.600 0.001 0.000 1.075 25 K CA -0.435 55.853 56.287 0.002 0.000 0.936 25 K CB 1.754 34.254 32.500 0.001 0.000 1.228 25 K HN 0.434 nan 8.250 nan 0.000 0.454 26 V N 3.467 123.383 119.914 0.003 0.000 2.567 26 V HA 0.283 4.403 4.120 -0.000 0.000 0.289 26 V C 0.070 176.164 176.094 -0.000 0.000 1.049 26 V CA -0.583 61.718 62.300 0.002 0.000 0.969 26 V CB 1.151 32.977 31.823 0.005 0.000 0.995 26 V HN 0.658 nan 8.190 nan 0.000 0.471 27 K N 2.080 122.479 120.400 -0.003 0.000 2.395 27 K HA 0.889 5.209 4.320 -0.000 0.000 0.247 27 K C -0.080 176.514 176.600 -0.010 0.000 0.973 27 K CA -0.627 55.656 56.287 -0.006 0.000 0.828 27 K CB 2.582 35.079 32.500 -0.006 0.000 1.272 27 K HN 0.939 nan 8.250 nan 0.000 0.439 28 G N 0.208 108.999 108.800 -0.014 0.000 2.430 28 G HA2 0.233 4.193 3.960 -0.000 0.000 0.300 28 G HA3 0.233 4.193 3.960 -0.000 0.000 0.300 28 G C -2.590 172.297 174.900 -0.021 0.000 1.330 28 G CA -0.813 44.276 45.100 -0.019 0.000 0.813 28 G HN 0.263 nan 8.290 nan 0.000 0.487 29 P HA -0.071 nan 4.420 nan 0.000 0.216 29 P C 1.691 178.975 177.300 -0.026 0.000 1.150 29 P CA 1.223 64.308 63.100 -0.025 0.000 0.843 29 P CB 0.257 31.940 31.700 -0.028 0.000 0.787 30 K N -1.188 119.192 120.400 -0.033 0.000 2.155 30 K HA 0.200 4.520 4.320 -0.000 0.000 0.203 30 K C 1.431 178.016 176.600 -0.024 0.000 1.052 30 K CA 1.154 57.421 56.287 -0.033 0.000 0.948 30 K CB -0.552 31.920 32.500 -0.047 0.000 0.728 30 K HN 0.305 nan 8.250 nan 0.000 0.448 31 G N 0.543 109.332 108.800 -0.020 0.000 2.357 31 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.289 31 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.289 31 G C -1.757 173.138 174.900 -0.009 0.000 1.302 31 G CA -0.777 44.315 45.100 -0.013 0.000 0.936 31 G HN 0.038 nan 8.290 nan 0.000 0.513 32 E N -0.788 119.409 120.200 -0.006 0.000 2.242 32 E HA 0.734 5.084 4.350 -0.000 0.000 0.275 32 E C -0.831 175.770 176.600 0.002 0.000 1.002 32 E CA -0.731 55.667 56.400 -0.002 0.000 0.841 32 E CB 1.089 30.788 29.700 -0.002 0.000 1.109 32 E HN 0.481 nan 8.360 nan 0.000 0.394 33 L N 3.100 124.327 121.223 0.006 0.000 2.543 33 L HA 0.292 4.632 4.340 -0.000 0.000 0.265 33 L C -0.475 176.402 176.870 0.011 0.000 0.945 33 L CA -0.890 53.957 54.840 0.011 0.000 0.869 33 L CB 2.042 44.114 42.059 0.022 0.000 1.294 33 L HN 0.553 nan 8.230 nan 0.000 0.405 34 E N 1.975 122.180 120.200 0.008 0.000 2.390 34 E HA 0.402 4.752 4.350 -0.000 0.000 0.261 34 E C -0.941 175.664 176.600 0.007 0.000 1.076 34 E CA -0.140 56.264 56.400 0.006 0.000 0.905 34 E CB 2.301 32.003 29.700 0.003 0.000 0.984 34 E HN 0.215 nan 8.360 nan 0.000 0.427 35 V N 4.705 124.622 119.914 0.005 0.000 2.555 35 V HA 0.144 4.264 4.120 -0.000 0.000 0.283 35 V C -2.374 173.719 176.094 -0.002 0.000 1.020 35 V CA -1.511 60.790 62.300 0.003 0.000 0.883 35 V CB 1.875 33.701 31.823 0.005 0.000 1.030 35 V HN 0.511 nan 8.190 nan 0.000 0.448 36 P HA 0.067 nan 4.420 nan 0.000 0.258 36 P C -0.170 177.125 177.300 -0.008 0.000 1.214 36 P CA 0.493 63.590 63.100 -0.005 0.000 0.872 36 P CB 0.685 32.381 31.700 -0.006 0.000 0.890 37 V N 3.547 123.456 119.914 -0.007 0.000 2.686 37 V HA 0.111 4.231 4.120 -0.000 0.000 0.295 37 V C 1.115 177.204 176.094 -0.009 0.000 1.057 37 V CA -0.289 62.005 62.300 -0.010 0.000 1.012 37 V CB 1.109 32.927 31.823 -0.008 0.000 1.006 37 V HN 0.479 nan 8.190 nan 0.000 0.477 38 S N 5.163 120.856 115.700 -0.011 0.000 2.569 38 S HA 0.094 4.564 4.470 -0.000 0.000 0.274 38 S C -1.449 173.149 174.600 -0.004 0.000 1.353 38 S CA -0.456 57.737 58.200 -0.011 0.000 1.023 38 S CB 0.565 63.756 63.200 -0.014 0.000 0.876 38 S HN 0.721 nan 8.310 nan 0.000 0.540 39 P HA -0.055 nan 4.420 nan 0.000 0.213 39 P C 0.505 177.813 177.300 0.013 0.000 1.169 39 P CA 0.778 63.880 63.100 0.003 0.000 0.885 39 P CB -0.102 31.598 31.700 -0.000 0.000 0.779 40 E N 0.053 120.264 120.200 0.018 0.000 2.424 40 E HA 0.131 4.481 4.350 -0.000 0.000 0.237 40 E C -0.171 176.463 176.600 0.057 0.000 1.381 40 E CA 0.048 56.473 56.400 0.041 0.000 1.587 40 E CB -0.721 29.013 29.700 0.057 0.000 1.398 40 E HN 0.112 nan 8.360 nan 0.000 0.439 41 M N 1.276 120.901 119.600 0.042 0.000 2.464 41 M HA 0.413 4.893 4.480 -0.000 0.000 0.308 41 M C -0.385 175.939 176.300 0.040 0.000 1.127 41 M CA -0.871 54.459 55.300 0.051 0.000 0.913 41 M CB 1.908 34.528 32.600 0.033 0.000 1.689 41 M HN 0.003 nan 8.290 nan 0.000 0.445 42 R N 2.233 122.763 120.500 0.050 0.000 2.204 42 R HA 0.381 4.721 4.340 -0.000 0.000 0.341 42 R C -0.398 175.920 176.300 0.029 0.000 1.035 42 R CA -0.391 55.732 56.100 0.038 0.000 0.887 42 R CB 0.053 30.379 30.300 0.043 0.000 1.114 42 R HN 0.620 nan 8.270 nan 0.000 0.473 43 V N 1.975 121.899 119.914 0.016 0.000 2.223 43 V HA 0.195 4.315 4.120 -0.000 0.000 0.249 43 V C 0.795 176.895 176.094 0.010 0.000 1.233 43 V CA -0.857 61.448 62.300 0.008 0.000 1.131 43 V CB 0.029 31.853 31.823 0.001 0.000 1.298 43 V HN 0.192 nan 8.190 nan 0.000 0.498 44 V N 3.626 123.549 119.914 0.015 0.000 2.924 44 V HA 0.199 4.319 4.120 -0.000 0.000 0.305 44 V C 0.786 176.886 176.094 0.010 0.000 1.073 44 V CA -0.236 62.073 62.300 0.015 0.000 1.098 44 V CB 1.475 33.310 31.823 0.021 0.000 1.000 44 V HN 0.614 nan 8.190 nan 0.000 0.484 45 V N 2.315 122.235 119.914 0.009 0.000 2.572 45 V HA 0.237 4.357 4.120 -0.000 0.000 0.274 45 V C 0.088 176.186 176.094 0.007 0.000 1.075 45 V CA -0.543 61.761 62.300 0.007 0.000 1.237 45 V CB -0.010 31.816 31.823 0.005 0.000 1.517 45 V HN 0.852 nan 8.190 nan 0.000 0.616 46 E N 2.137 122.342 120.200 0.009 0.000 2.417 46 E HA 0.173 4.523 4.350 -0.000 0.000 0.261 46 E C 0.671 177.275 176.600 0.007 0.000 1.000 46 E CA 0.290 56.695 56.400 0.009 0.000 0.919 46 E CB 0.650 30.357 29.700 0.012 0.000 0.955 46 E HN 0.730 nan 8.360 nan 0.000 0.455 47 E N 0.984 121.188 120.200 0.006 0.000 3.509 47 E HA -0.286 4.064 4.350 -0.000 0.000 0.270 47 E C 1.113 177.715 176.600 0.004 0.000 1.485 47 E CA 0.932 57.335 56.400 0.005 0.000 2.150 47 E CB -1.155 28.548 29.700 0.005 0.000 2.030 47 E HN 0.678 nan 8.360 nan 0.000 0.478 48 G N 0.327 109.128 108.800 0.003 0.000 2.650 48 G HA2 0.170 4.130 3.960 -0.000 0.000 0.214 48 G HA3 0.170 4.130 3.960 -0.000 0.000 0.214 48 G C 0.806 175.707 174.900 0.002 0.000 1.136 48 G CA 0.959 46.060 45.100 0.002 0.000 0.789 48 G HN 0.385 nan 8.290 nan 0.000 0.536 49 V N -2.346 117.570 119.914 0.004 0.000 3.613 49 V HA 0.804 4.924 4.120 -0.000 0.000 0.283 49 V C -0.142 175.955 176.094 0.005 0.000 1.052 49 V CA -1.044 61.258 62.300 0.004 0.000 0.937 49 V CB 1.442 33.269 31.823 0.006 0.000 1.241 49 V HN -0.088 nan 8.190 nan 0.000 0.429 50 V N 0.724 120.641 119.914 0.005 0.000 2.808 50 V HA 0.657 4.777 4.120 -0.000 0.000 0.308 50 V C -0.309 175.789 176.094 0.006 0.000 1.099 50 V CA -0.644 61.659 62.300 0.004 0.000 0.920 50 V CB 1.967 33.790 31.823 -0.000 0.000 1.014 50 V HN 1.020 nan 8.190 nan 0.000 0.425 51 R N 2.173 122.679 120.500 0.010 0.000 2.912 51 R HA 0.967 5.307 4.340 -0.000 0.000 0.262 51 R C -1.753 174.557 176.300 0.017 0.000 1.057 51 R CA -0.946 55.166 56.100 0.019 0.000 0.981 51 R CB 2.591 32.912 30.300 0.034 0.000 1.201 51 R HN 0.423 nan 8.270 nan 0.000 0.484 52 V N 0.839 120.775 119.914 0.036 0.000 2.969 52 V HA 0.316 4.436 4.120 -0.000 0.000 0.304 52 V C -1.196 175.009 176.094 0.186 0.000 1.192 52 V CA -0.812 61.513 62.300 0.041 0.000 0.962 52 V CB 2.550 34.334 31.823 -0.065 0.000 1.045 52 V HN 0.762 nan 8.190 nan 0.000 0.428 53 E N 2.603 122.914 120.200 0.185 0.000 2.343 53 E HA 0.613 4.963 4.350 -0.000 0.000 0.270 53 E C -1.146 175.579 176.600 0.208 0.000 0.895 53 E CA -1.089 55.441 56.400 0.217 0.000 0.767 53 E CB 2.913 32.671 29.700 0.096 0.000 1.248 53 E HN 0.729 nan 8.360 nan 0.000 0.440 54 R N 1.156 121.750 120.500 0.157 0.000 2.536 54 R HA 0.412 4.752 4.340 -0.000 0.000 0.279 54 R C -1.930 174.410 176.300 0.066 0.000 1.001 54 R CA -1.561 54.622 56.100 0.138 0.000 1.027 54 R CB 0.550 30.929 30.300 0.131 0.000 1.096 54 R HN 0.266 nan 8.270 nan 0.000 0.502 55 P HA -0.093 nan 4.420 nan 0.000 0.230 55 P C -0.132 177.129 177.300 -0.064 0.000 1.158 55 P CA 0.792 63.911 63.100 0.031 0.000 0.769 55 P CB 0.321 32.072 31.700 0.086 0.000 0.807 56 S N -1.786 113.836 115.700 -0.130 0.000 3.725 56 S HA 0.322 4.792 4.470 -0.000 0.000 0.307 56 S C -1.052 173.447 174.600 -0.169 0.000 1.149 56 S CA -0.456 57.621 58.200 -0.206 0.000 1.207 56 S CB 0.490 63.464 63.200 -0.376 0.000 1.611 56 S HN -0.124 nan 8.310 nan 0.000 0.592 57 D N 0.955 121.242 120.400 -0.188 0.000 3.007 57 D HA 0.358 4.998 4.640 -0.000 0.000 0.363 57 D C -0.748 175.510 176.300 -0.071 0.000 1.474 57 D CA -0.101 53.839 54.000 -0.099 0.000 0.767 57 D CB 0.213 40.968 40.800 -0.075 0.000 1.227 57 D HN 0.511 nan 8.370 nan 0.000 0.471 58 E N -0.275 119.875 120.200 -0.083 0.000 2.292 58 E HA 0.344 4.694 4.350 -0.000 0.000 0.258 58 E C 0.913 177.591 176.600 0.130 0.000 1.115 58 E CA -0.762 55.663 56.400 0.042 0.000 0.929 58 E CB 1.577 31.344 29.700 0.112 0.000 1.161 58 E HN -0.172 nan 8.360 nan 0.000 0.453 59 R N 0.917 121.481 120.500 0.107 0.000 2.070 59 R HA -0.108 4.232 4.340 -0.000 0.000 0.233 59 R C 2.051 178.400 176.300 0.081 0.000 1.137 59 R CA 1.819 57.964 56.100 0.075 0.000 0.945 59 R CB -0.129 30.200 30.300 0.048 0.000 0.845 59 R HN 0.427 nan 8.270 nan 0.000 0.430 60 R N -1.353 119.196 120.500 0.081 0.000 2.096 60 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 60 R C 2.192 178.475 176.300 -0.028 0.000 1.127 60 R CA 1.729 57.828 56.100 -0.003 0.000 0.968 60 R CB -0.431 29.824 30.300 -0.075 0.000 0.861 60 R HN 0.445 nan 8.270 nan 0.000 0.440 61 H N 0.419 119.500 119.070 0.019 0.000 2.387 61 H HA -0.039 4.517 4.556 -0.000 0.000 0.299 61 H C 1.863 177.218 175.328 0.045 0.000 1.090 61 H CA 1.332 57.397 56.048 0.029 0.000 1.332 61 H CB 0.070 29.843 29.762 0.018 0.000 1.386 61 H HN 0.088 nan 8.280 nan 0.000 0.516 62 K N 0.072 120.563 120.400 0.151 0.000 2.057 62 K HA -0.095 4.225 4.320 -0.000 0.000 0.207 62 K C 2.305 178.964 176.600 0.097 0.000 1.049 62 K CA 1.511 57.857 56.287 0.098 0.000 0.931 62 K CB 0.016 32.551 32.500 0.059 0.000 0.714 62 K HN 0.143 nan 8.250 nan 0.000 0.440 63 S N 1.435 117.174 115.700 0.065 0.000 2.383 63 S HA -0.052 4.418 4.470 -0.000 0.000 0.227 63 S C 1.925 176.550 174.600 0.042 0.000 1.026 63 S CA 0.938 59.163 58.200 0.042 0.000 0.981 63 S CB -0.163 63.047 63.200 0.016 0.000 0.818 63 S HN 0.190 nan 8.310 nan 0.000 0.472 64 L N 0.619 121.866 121.223 0.040 0.000 2.093 64 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 64 L C 2.632 179.537 176.870 0.059 0.000 1.085 64 L CA 1.274 56.130 54.840 0.026 0.000 0.755 64 L CB -0.630 41.425 42.059 -0.007 0.000 0.904 64 L HN 0.456 nan 8.230 nan 0.000 0.435 65 H N 0.380 119.462 119.070 0.020 0.000 2.276 65 H HA -0.119 4.437 4.556 -0.000 0.000 0.301 65 H C 2.048 177.385 175.328 0.015 0.000 1.073 65 H CA 1.847 57.909 56.048 0.023 0.000 1.311 65 H CB 0.020 29.802 29.762 0.034 0.000 1.379 65 H HN 0.290 nan 8.280 nan 0.000 0.494 66 G N 1.353 110.236 108.800 0.138 0.000 2.432 66 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.219 66 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.219 66 G C 1.845 176.740 174.900 -0.008 0.000 1.135 66 G CA 0.795 45.935 45.100 0.068 0.000 0.767 66 G HN 0.383 nan 8.290 nan 0.000 0.550 67 L N 1.689 122.907 121.223 -0.007 0.000 1.961 67 L HA -0.061 4.279 4.340 -0.000 0.000 0.210 67 L C 3.201 180.045 176.870 -0.044 0.000 1.072 67 L CA 3.054 57.882 54.840 -0.020 0.000 0.749 67 L CB -1.320 40.731 42.059 -0.014 0.000 0.889 67 L HN 0.344 nan 8.230 nan 0.000 0.432 68 T N -2.674 111.841 114.554 -0.065 0.000 2.833 68 T HA -0.267 4.083 4.350 -0.000 0.000 0.269 68 T C 2.066 176.702 174.700 -0.107 0.000 1.054 68 T CA 1.372 63.425 62.100 -0.079 0.000 1.135 68 T CB -0.626 68.191 68.868 -0.085 0.000 0.869 68 T HN 0.407 nan 8.240 nan 0.000 0.466 69 R N 0.968 121.367 120.500 -0.168 0.000 2.117 69 R HA -0.115 4.225 4.340 -0.000 0.000 0.243 69 R C 2.161 178.418 176.300 -0.072 0.000 1.143 69 R CA 2.061 58.059 56.100 -0.170 0.000 0.968 69 R CB -0.579 29.603 30.300 -0.197 0.000 0.863 69 R HN 0.475 nan 8.270 nan 0.000 0.444 70 T N 0.619 115.145 114.554 -0.046 0.000 3.010 70 T HA -0.014 4.336 4.350 -0.000 0.000 0.252 70 T C 1.440 176.133 174.700 -0.012 0.000 1.047 70 T CA 0.419 62.508 62.100 -0.018 0.000 1.140 70 T CB -0.065 68.796 68.868 -0.010 0.000 0.885 70 T HN 0.102 nan 8.240 nan 0.000 0.464 71 L N 1.646 122.856 121.223 -0.023 0.000 2.131 71 L HA 0.011 4.351 4.340 -0.000 0.000 0.210 71 L C 1.811 178.678 176.870 -0.005 0.000 1.092 71 L CA 1.494 56.325 54.840 -0.015 0.000 0.759 71 L CB -0.687 41.359 42.059 -0.022 0.000 0.903 71 L HN 0.158 nan 8.230 nan 0.000 0.435 72 I N -0.347 120.214 120.570 -0.015 0.000 2.406 72 I HA -0.086 4.084 4.170 -0.000 0.000 0.249 72 I C 2.595 178.717 176.117 0.008 0.000 1.122 72 I CA 1.162 62.458 61.300 -0.008 0.000 1.431 72 I CB -1.957 36.029 38.000 -0.024 0.000 1.087 72 I HN 0.295 nan 8.210 nan 0.000 0.424 73 A N 1.329 124.154 122.820 0.009 0.000 2.019 73 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 73 A C 2.010 179.630 177.584 0.061 0.000 1.164 73 A CA 1.559 53.611 52.037 0.026 0.000 0.644 73 A CB -0.621 18.392 19.000 0.021 0.000 0.805 73 A HN 0.412 nan 8.150 nan 0.000 0.449 74 N N 0.666 119.409 118.700 0.071 0.000 2.171 74 N HA -0.038 4.702 4.740 -0.000 0.000 0.184 74 N C 1.838 177.440 175.510 0.155 0.000 1.021 74 N CA 1.502 54.636 53.050 0.140 0.000 0.854 74 N CB -0.650 37.882 38.487 0.075 0.000 0.994 74 N HN 0.437 nan 8.380 nan 0.000 0.426 75 A N 0.753 123.622 122.820 0.082 0.000 1.972 75 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 75 A C 2.401 180.011 177.584 0.042 0.000 1.169 75 A CA 1.253 53.327 52.037 0.062 0.000 0.635 75 A CB -0.686 18.333 19.000 0.032 0.000 0.810 75 A HN 0.099 nan 8.150 nan 0.000 0.446 76 V N 0.364 120.298 119.914 0.033 0.000 2.229 76 V HA -0.208 3.912 4.120 -0.000 0.000 0.243 76 V C 2.475 178.561 176.094 -0.014 0.000 1.042 76 V CA 2.023 64.328 62.300 0.008 0.000 1.000 76 V CB -0.626 31.201 31.823 0.008 0.000 0.637 76 V HN 0.399 nan 8.190 nan 0.000 0.446 77 K N 0.723 121.122 120.400 -0.001 0.000 2.152 77 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 77 K C 2.186 178.621 176.600 -0.275 0.000 1.048 77 K CA 1.557 57.793 56.287 -0.084 0.000 0.933 77 K CB -1.118 31.387 32.500 0.008 0.000 0.721 77 K HN 0.567 nan 8.250 nan 0.000 0.447 78 G N 1.222 109.934 108.800 -0.147 0.000 2.421 78 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.216 78 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.216 78 G C 1.516 176.318 174.900 -0.163 0.000 1.171 78 G CA 1.277 46.262 45.100 -0.191 0.000 0.775 78 G HN 0.286 nan 8.290 nan 0.000 0.543 79 V N -1.778 118.089 119.914 -0.078 0.000 3.541 79 V HA 0.187 4.307 4.120 -0.000 0.000 0.267 79 V C 2.128 178.175 176.094 -0.079 0.000 1.213 79 V CA 1.427 63.690 62.300 -0.061 0.000 1.149 79 V CB 0.180 31.986 31.823 -0.028 0.000 0.822 79 V HN 0.199 nan 8.190 nan 0.000 0.462 80 S N 1.423 117.058 115.700 -0.109 0.000 2.310 80 S HA 0.075 4.545 4.470 -0.000 0.000 0.176 80 S C 1.597 176.126 174.600 -0.118 0.000 1.002 80 S CA 1.021 59.163 58.200 -0.097 0.000 1.105 80 S CB -0.254 62.894 63.200 -0.086 0.000 0.852 80 S HN 0.681 nan 8.310 nan 0.000 0.475 81 E N 0.680 120.786 120.200 -0.156 0.000 2.478 81 E HA 0.329 4.679 4.350 -0.000 0.000 0.194 81 E C 0.779 177.262 176.600 -0.195 0.000 1.045 81 E CA 0.174 56.488 56.400 -0.143 0.000 0.868 81 E CB 0.029 29.660 29.700 -0.114 0.000 0.885 81 E HN 0.551 nan 8.360 nan 0.000 0.505 82 G N 0.696 109.303 108.800 -0.322 0.000 2.819 82 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.682 82 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.682 82 G C -0.890 173.753 174.900 -0.427 0.000 1.481 82 G CA -0.615 44.271 45.100 -0.357 0.000 0.904 82 G HN 0.198 nan 8.290 nan 0.000 0.563 83 Y N 0.165 120.470 120.300 0.008 0.000 2.528 83 Y HA 0.722 5.272 4.550 -0.000 0.000 0.335 83 Y C 0.843 176.756 175.900 0.021 0.000 1.093 83 Y CA 0.041 58.151 58.100 0.017 0.000 1.134 83 Y CB 2.680 41.152 38.460 0.020 0.000 1.253 83 Y HN 1.302 nan 8.280 nan 0.000 0.478 84 S N 1.475 117.299 115.700 0.207 0.000 2.582 84 S HA 0.431 4.901 4.470 -0.000 0.000 0.296 84 S C -1.810 172.864 174.600 0.122 0.000 1.118 84 S CA -1.253 57.026 58.200 0.133 0.000 0.947 84 S CB 1.083 64.336 63.200 0.089 0.000 1.131 84 S HN 0.418 nan 8.310 nan 0.000 0.453 85 K N 2.292 122.759 120.400 0.113 0.000 2.156 85 K HA 0.533 4.853 4.320 -0.000 0.000 0.250 85 K C 0.218 176.866 176.600 0.079 0.000 0.955 85 K CA -0.559 55.793 56.287 0.108 0.000 0.855 85 K CB 1.536 34.112 32.500 0.126 0.000 1.101 85 K HN 0.904 nan 8.250 nan 0.000 0.434 86 E N 2.467 122.715 120.200 0.080 0.000 2.280 86 E HA 0.406 4.756 4.350 -0.000 0.000 0.261 86 E C -0.760 175.855 176.600 0.026 0.000 1.088 86 E CA -0.631 55.803 56.400 0.058 0.000 0.915 86 E CB 0.980 30.720 29.700 0.066 0.000 1.141 86 E HN 0.396 nan 8.360 nan 0.000 0.433 87 L N 1.608 122.842 121.223 0.019 0.000 2.596 87 L HA 0.231 4.571 4.340 -0.000 0.000 0.265 87 L C -0.711 176.186 176.870 0.044 0.000 0.962 87 L CA -0.742 54.097 54.840 -0.002 0.000 0.891 87 L CB 1.475 43.499 42.059 -0.058 0.000 1.248 87 L HN 0.351 nan 8.230 nan 0.000 0.410 88 L N 3.792 125.070 121.223 0.093 0.000 2.439 88 L HA 0.522 4.862 4.340 -0.000 0.000 0.261 88 L C 0.003 176.969 176.870 0.160 0.000 1.153 88 L CA -0.133 54.770 54.840 0.105 0.000 0.808 88 L CB 1.492 43.600 42.059 0.082 0.000 1.126 88 L HN 0.484 nan 8.230 nan 0.000 0.460 89 I N 2.196 122.845 120.570 0.131 0.000 2.534 89 I HA 0.243 4.413 4.170 -0.000 0.000 0.286 89 I C -0.331 175.857 176.117 0.119 0.000 1.094 89 I CA -0.794 60.603 61.300 0.161 0.000 1.055 89 I CB 1.904 39.985 38.000 0.136 0.000 1.225 89 I HN 0.400 nan 8.210 nan 0.000 0.435 90 K N 3.769 124.244 120.400 0.125 0.000 2.123 90 K HA 0.897 5.217 4.320 -0.000 0.000 0.248 90 K C 0.138 176.671 176.600 -0.112 0.000 0.969 90 K CA -0.475 55.821 56.287 0.014 0.000 0.882 90 K CB 1.937 34.434 32.500 -0.005 0.000 1.080 90 K HN 0.872 nan 8.250 nan 0.000 0.441 91 G N 0.466 109.208 108.800 -0.097 0.000 2.515 91 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.686 91 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.686 91 G C 0.282 175.255 174.900 0.122 0.000 1.274 91 G CA -0.600 44.428 45.100 -0.121 0.000 0.874 91 G HN 0.295 nan 8.290 nan 0.000 0.631 92 I N 1.491 122.171 120.570 0.183 0.000 2.102 92 I HA 0.174 4.344 4.170 -0.000 0.000 0.228 92 I C 3.086 179.308 176.117 0.174 0.000 1.057 92 I CA 2.260 63.647 61.300 0.145 0.000 1.334 92 I CB -0.873 37.187 38.000 0.100 0.000 1.096 92 I HN 0.878 nan 8.210 nan 0.000 0.396 93 G N -0.573 108.326 108.800 0.164 0.000 2.498 93 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.219 93 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.219 93 G C 0.237 175.160 174.900 0.038 0.000 1.119 93 G CA 0.155 45.286 45.100 0.051 0.000 0.766 93 G HN 0.237 nan 8.290 nan 0.000 0.552 94 Y N 1.491 121.805 120.300 0.023 0.000 2.713 94 Y HA 0.307 4.857 4.550 -0.000 0.000 0.341 94 Y C 1.181 177.100 175.900 0.031 0.000 1.167 94 Y CA 0.083 58.205 58.100 0.036 0.000 1.503 94 Y CB 0.077 38.568 38.460 0.052 0.000 1.199 94 Y HN 0.412 nan 8.280 nan 0.000 0.525 95 R N 1.260 121.828 120.500 0.112 0.000 2.907 95 R HA 0.967 5.307 4.340 -0.000 0.000 0.266 95 R C -2.009 174.312 176.300 0.035 0.000 1.031 95 R CA -1.288 54.855 56.100 0.072 0.000 0.904 95 R CB 1.135 31.462 30.300 0.046 0.000 1.358 95 R HN 0.468 nan 8.270 nan 0.000 0.438 96 A N 0.911 123.741 122.820 0.016 0.000 2.491 96 A HA 0.593 4.913 4.320 -0.000 0.000 0.293 96 A C -1.333 176.244 177.584 -0.012 0.000 1.047 96 A CA -0.810 51.221 52.037 -0.009 0.000 0.735 96 A CB 1.733 20.721 19.000 -0.020 0.000 1.281 96 A HN 0.585 nan 8.150 nan 0.000 0.398 97 R N 1.552 122.039 120.500 -0.021 0.000 2.295 97 R HA 0.431 4.771 4.340 -0.000 0.000 0.324 97 R C -0.883 175.408 176.300 -0.017 0.000 0.968 97 R CA -0.857 55.234 56.100 -0.014 0.000 0.837 97 R CB 1.680 31.972 30.300 -0.014 0.000 1.133 97 R HN 0.659 nan 8.270 nan 0.000 0.450 98 L N 4.258 125.480 121.223 -0.001 0.000 2.410 98 L HA 0.158 4.498 4.340 -0.000 0.000 0.273 98 L C -0.734 176.149 176.870 0.021 0.000 1.152 98 L CA 0.345 55.194 54.840 0.015 0.000 0.855 98 L CB 1.250 43.334 42.059 0.040 0.000 1.129 98 L HN 0.332 nan 8.230 nan 0.000 0.463 99 V N 7.260 127.192 119.914 0.029 0.000 2.327 99 V HA 0.605 4.725 4.120 -0.000 0.000 0.272 99 V C 0.868 176.990 176.094 0.046 0.000 1.019 99 V CA 0.180 62.497 62.300 0.027 0.000 0.814 99 V CB -0.033 31.797 31.823 0.012 0.000 1.040 99 V HN 1.177 nan 8.190 nan 0.000 0.440 100 G N 6.196 115.023 108.800 0.044 0.000 2.634 100 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.318 100 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.318 100 G C 0.900 175.843 174.900 0.071 0.000 1.207 100 G CA 1.250 46.377 45.100 0.046 0.000 0.987 100 G HN 0.671 nan 8.290 nan 0.000 0.547 101 R N 0.956 121.500 120.500 0.074 0.000 2.052 101 R HA 0.612 4.952 4.340 -0.000 0.000 0.226 101 R C 2.091 178.534 176.300 0.237 0.000 1.145 101 R CA 1.557 57.714 56.100 0.095 0.000 0.952 101 R CB -1.090 29.239 30.300 0.048 0.000 0.847 101 R HN 1.112 nan 8.270 nan 0.000 0.431 102 A N 2.164 125.104 122.820 0.200 0.000 2.310 102 A HA 0.532 4.852 4.320 -0.000 0.000 0.260 102 A C -0.053 177.604 177.584 0.122 0.000 1.112 102 A CA -0.410 51.764 52.037 0.229 0.000 0.804 102 A CB 0.031 19.100 19.000 0.115 0.000 1.081 102 A HN 0.418 nan 8.150 nan 0.000 0.499 103 L N -1.653 119.548 121.223 -0.038 0.000 2.439 103 L HA 0.681 5.021 4.340 -0.000 0.000 0.270 103 L C -0.430 176.372 176.870 -0.114 0.000 0.972 103 L CA -0.693 54.083 54.840 -0.105 0.000 0.836 103 L CB 1.776 43.699 42.059 -0.227 0.000 1.255 103 L HN 0.718 nan 8.230 nan 0.000 0.404 104 E N 6.293 126.451 120.200 -0.071 0.000 2.197 104 E HA 0.499 4.849 4.350 -0.000 0.000 0.281 104 E C -1.676 174.884 176.600 -0.067 0.000 0.995 104 E CA -0.644 55.714 56.400 -0.070 0.000 0.808 104 E CB 1.764 31.428 29.700 -0.060 0.000 1.093 104 E HN 0.759 nan 8.360 nan 0.000 0.394 105 L N 2.065 123.248 121.223 -0.067 0.000 2.491 105 L HA 0.334 4.674 4.340 -0.000 0.000 0.267 105 L C -0.114 176.736 176.870 -0.033 0.000 0.971 105 L CA -0.931 53.881 54.840 -0.046 0.000 0.857 105 L CB 0.132 42.166 42.059 -0.041 0.000 1.226 105 L HN 0.468 nan 8.230 nan 0.000 0.408 106 T N -0.072 114.458 114.554 -0.040 0.000 2.834 106 T HA 0.471 4.821 4.350 -0.000 0.000 0.298 106 T C 0.679 175.323 174.700 -0.092 0.000 0.966 106 T CA -0.166 61.907 62.100 -0.046 0.000 1.141 106 T CB 1.226 70.055 68.868 -0.065 0.000 0.905 106 T HN 0.923 nan 8.240 nan 0.000 0.535 107 V N -0.422 119.436 119.914 -0.093 0.000 2.965 107 V HA 0.729 4.849 4.120 -0.000 0.000 0.403 107 V C 0.940 176.635 176.094 -0.666 0.000 1.393 107 V CA -0.339 61.739 62.300 -0.371 0.000 1.554 107 V CB -0.296 31.566 31.823 0.065 0.000 1.360 107 V HN 1.502 nan 8.190 nan 0.000 0.657 108 G N 0.434 108.844 108.800 -0.650 0.000 2.141 108 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.231 108 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.231 108 G C -0.434 174.108 174.900 -0.596 0.000 0.984 108 G CA 0.304 45.034 45.100 -0.618 0.000 0.660 108 G HN 0.660 nan 8.290 nan 0.000 0.525 109 F N 0.449 120.328 119.950 -0.119 0.000 2.538 109 F HA 0.566 5.093 4.527 -0.000 0.000 0.325 109 F C 1.662 177.444 175.800 -0.030 0.000 1.066 109 F CA -0.232 57.742 58.000 -0.042 0.000 0.946 109 F CB 1.787 40.780 39.000 -0.011 0.000 1.199 109 F HN 0.081 nan 8.300 nan 0.000 0.473 110 S N -0.358 115.452 115.700 0.185 0.000 2.399 110 S HA -0.192 4.278 4.470 -0.000 0.000 0.231 110 S C 0.440 175.118 174.600 0.129 0.000 1.022 110 S CA 1.016 59.283 58.200 0.113 0.000 0.983 110 S CB -0.718 62.542 63.200 0.099 0.000 0.803 110 S HN 0.705 nan 8.310 nan 0.000 0.480 111 H N 3.921 123.038 119.070 0.077 0.000 2.519 111 H HA 0.473 5.029 4.556 -0.000 0.000 0.316 111 H C -2.740 172.597 175.328 0.015 0.000 1.065 111 H CA -2.066 53.998 56.048 0.027 0.000 1.264 111 H CB 0.999 30.761 29.762 -0.000 0.000 1.413 111 H HN 0.107 nan 8.280 nan 0.000 0.465 112 P HA -0.039 nan 4.420 nan 0.000 0.267 112 P C -0.542 176.649 177.300 -0.182 0.000 1.209 112 P CA -0.140 62.829 63.100 -0.219 0.000 0.763 112 P CB 0.899 32.457 31.700 -0.236 0.000 0.816 113 V N 5.042 124.916 119.914 -0.066 0.000 2.439 113 V HA 0.014 4.134 4.120 -0.000 0.000 0.271 113 V C 0.764 176.827 176.094 -0.052 0.000 1.040 113 V CA -0.185 62.090 62.300 -0.041 0.000 1.002 113 V CB 0.865 32.635 31.823 -0.088 0.000 1.000 113 V HN 0.273 nan 8.190 nan 0.000 0.477 114 V N 6.626 126.532 119.914 -0.014 0.000 2.364 114 V HA 0.267 4.387 4.120 -0.000 0.000 0.272 114 V C 0.124 176.201 176.094 -0.028 0.000 1.036 114 V CA -0.401 61.887 62.300 -0.020 0.000 0.880 114 V CB 1.503 33.335 31.823 0.015 0.000 0.991 114 V HN 0.606 nan 8.190 nan 0.000 0.460 115 V N 5.152 125.031 119.914 -0.060 0.000 2.350 115 V HA 0.271 4.391 4.120 -0.000 0.000 0.276 115 V C 0.454 176.562 176.094 0.023 0.000 1.028 115 V CA -0.557 61.702 62.300 -0.067 0.000 0.860 115 V CB 1.413 33.117 31.823 -0.199 0.000 0.990 115 V HN 0.975 nan 8.190 nan 0.000 0.453 116 E N 7.811 128.052 120.200 0.069 0.000 2.384 116 E HA 0.169 4.519 4.350 -0.000 0.000 0.266 116 E C -2.351 174.405 176.600 0.260 0.000 1.012 116 E CA -1.409 55.066 56.400 0.125 0.000 0.901 116 E CB 1.130 30.874 29.700 0.074 0.000 0.967 116 E HN 0.426 nan 8.360 nan 0.000 0.435 117 P HA 0.277 nan 4.420 nan 0.000 0.291 117 P C -2.537 174.771 177.300 0.012 0.000 1.378 117 P CA -1.681 61.522 63.100 0.171 0.000 0.853 117 P CB 0.737 32.460 31.700 0.039 0.000 1.002 118 P HA 0.146 nan 4.420 nan 0.000 0.272 118 P C 0.036 177.302 177.300 -0.056 0.000 1.223 118 P CA -0.189 62.905 63.100 -0.010 0.000 0.784 118 P CB 1.115 32.824 31.700 0.014 0.000 0.923 119 E N 0.181 120.360 120.200 -0.036 0.000 2.413 119 E HA 0.230 4.580 4.350 -0.000 0.000 0.263 119 E C 1.101 177.674 176.600 -0.045 0.000 1.015 119 E CA 0.704 57.079 56.400 -0.042 0.000 0.916 119 E CB -0.356 29.329 29.700 -0.024 0.000 0.947 119 E HN 0.773 nan 8.360 nan 0.000 0.440 120 G N 3.411 112.180 108.800 -0.053 0.000 2.234 120 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.260 120 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.260 120 G C -0.029 174.833 174.900 -0.063 0.000 0.987 120 G CA 0.384 45.459 45.100 -0.042 0.000 0.625 120 G HN 0.457 nan 8.290 nan 0.000 0.532 121 I N 1.372 121.874 120.570 -0.114 0.000 2.474 121 I HA 0.638 4.808 4.170 -0.000 0.000 0.294 121 I C 0.272 176.172 176.117 -0.361 0.000 1.005 121 I CA -0.099 61.092 61.300 -0.182 0.000 1.113 121 I CB 2.423 40.328 38.000 -0.158 0.000 1.289 121 I HN 0.274 nan 8.210 nan 0.000 0.436 122 T N 2.310 116.640 114.554 -0.374 0.000 3.298 122 T HA 0.432 4.782 4.350 -0.000 0.000 0.318 122 T C -0.299 174.207 174.700 -0.322 0.000 1.165 122 T CA -0.691 61.134 62.100 -0.459 0.000 1.557 122 T CB -0.709 68.032 68.868 -0.212 0.000 0.898 122 T HN 0.190 nan 8.240 nan 0.000 0.585 123 F N 0.023 119.979 119.950 0.010 0.000 2.626 123 F HA 0.630 5.157 4.527 -0.000 0.000 0.354 123 F C 0.725 176.529 175.800 0.008 0.000 1.168 123 F CA -0.652 57.353 58.000 0.008 0.000 1.368 123 F CB 0.365 39.366 39.000 0.001 0.000 1.092 123 F HN 0.330 nan 8.300 nan 0.000 0.612 124 E N 0.519 120.862 120.200 0.238 0.000 2.317 124 E HA 0.529 4.879 4.350 -0.000 0.000 0.270 124 E C -1.707 174.957 176.600 0.107 0.000 0.885 124 E CA -0.873 55.614 56.400 0.145 0.000 0.760 124 E CB 2.553 32.304 29.700 0.085 0.000 1.227 124 E HN 0.507 nan 8.360 nan 0.000 0.434 125 V N 6.313 126.274 119.914 0.078 0.000 2.266 125 V HA 0.228 4.348 4.120 -0.000 0.000 0.271 125 V C -1.536 174.581 176.094 0.038 0.000 1.032 125 V CA -1.074 61.255 62.300 0.048 0.000 0.806 125 V CB 1.157 33.001 31.823 0.034 0.000 1.052 125 V HN 0.524 nan 8.190 nan 0.000 0.449 126 P HA 0.088 nan 4.420 nan 0.000 0.227 126 P C 0.254 177.568 177.300 0.024 0.000 1.161 126 P CA 0.763 63.880 63.100 0.029 0.000 0.788 126 P CB 1.050 32.767 31.700 0.030 0.000 0.822 127 E N -1.287 118.927 120.200 0.024 0.000 2.430 127 E HA 0.180 4.530 4.350 -0.000 0.000 0.279 127 E C -2.318 174.295 176.600 0.022 0.000 1.003 127 E CA -1.916 54.497 56.400 0.022 0.000 0.801 127 E CB 1.872 31.585 29.700 0.022 0.000 1.313 127 E HN -0.205 nan 8.360 nan 0.000 0.459 128 P HA -0.195 nan 4.420 nan 0.000 0.222 128 P C 1.111 178.431 177.300 0.033 0.000 1.147 128 P CA 1.562 64.676 63.100 0.024 0.000 0.790 128 P CB 0.132 31.847 31.700 0.025 0.000 0.780 129 T N -3.473 111.102 114.554 0.035 0.000 2.925 129 T HA 0.117 4.467 4.350 -0.000 0.000 0.245 129 T C 1.234 175.959 174.700 0.040 0.000 1.025 129 T CA -0.025 62.101 62.100 0.044 0.000 1.149 129 T CB -0.369 68.522 68.868 0.038 0.000 0.866 129 T HN -0.013 nan 8.240 nan 0.000 0.437 130 R N 0.675 121.195 120.500 0.033 0.000 2.441 130 R HA 0.645 4.985 4.340 -0.000 0.000 0.284 130 R C -1.396 174.921 176.300 0.028 0.000 1.070 130 R CA -0.400 55.720 56.100 0.032 0.000 1.047 130 R CB 1.464 31.783 30.300 0.031 0.000 1.016 130 R HN 0.165 nan 8.270 nan 0.000 0.477 131 V N 4.285 124.215 119.914 0.027 0.000 2.624 131 V HA 0.258 4.378 4.120 -0.000 0.000 0.294 131 V C -0.430 175.689 176.094 0.042 0.000 1.077 131 V CA -0.980 61.336 62.300 0.027 0.000 0.905 131 V CB 1.560 33.379 31.823 -0.006 0.000 1.025 131 V HN 0.697 nan 8.190 nan 0.000 0.440 132 R N 2.664 123.204 120.500 0.066 0.000 2.546 132 R HA 0.710 5.050 4.340 -0.000 0.000 0.266 132 R C -0.659 175.715 176.300 0.124 0.000 1.086 132 R CA -0.593 55.556 56.100 0.080 0.000 1.160 132 R CB 1.456 31.800 30.300 0.073 0.000 1.138 132 R HN 0.408 nan 8.270 nan 0.000 0.567 133 V N 1.357 121.343 119.914 0.120 0.000 2.454 133 V HA 0.123 4.243 4.120 -0.000 0.000 0.267 133 V C -0.214 175.941 176.094 0.102 0.000 0.993 133 V CA -0.568 61.825 62.300 0.154 0.000 0.836 133 V CB 1.205 33.117 31.823 0.148 0.000 1.055 133 V HN 0.674 nan 8.190 nan 0.000 0.452 134 S N 2.348 118.085 115.700 0.063 0.000 2.568 134 S HA 0.697 5.167 4.470 -0.000 0.000 0.282 134 S C 0.675 175.284 174.600 0.015 0.000 1.338 134 S CA 0.528 58.747 58.200 0.030 0.000 1.045 134 S CB 1.344 64.541 63.200 -0.004 0.000 0.873 134 S HN 1.106 nan 8.310 nan 0.000 0.516 135 G N 0.020 108.849 108.800 0.048 0.000 2.488 135 G HA2 0.483 4.443 3.960 -0.000 0.000 0.301 135 G HA3 0.483 4.443 3.960 -0.000 0.000 0.301 135 G C -0.756 174.206 174.900 0.103 0.000 1.339 135 G CA -0.616 44.523 45.100 0.066 0.000 0.803 135 G HN 0.674 nan 8.290 nan 0.000 0.482 136 I N -2.882 117.767 120.570 0.133 0.000 4.390 136 I HA 0.461 4.631 4.170 -0.000 0.000 0.334 136 I C -0.537 175.737 176.117 0.261 0.000 1.379 136 I CA -0.784 60.599 61.300 0.137 0.000 1.197 136 I CB 1.387 39.415 38.000 0.047 0.000 1.396 136 I HN 0.287 nan 8.210 nan 0.000 0.511 137 D N 1.165 121.733 120.400 0.281 0.000 2.990 137 D HA 0.298 4.938 4.640 -0.000 0.000 0.227 137 D C 0.347 176.595 176.300 -0.087 0.000 1.249 137 D CA -0.301 53.790 54.000 0.152 0.000 0.891 137 D CB 2.361 43.199 40.800 0.063 0.000 1.647 137 D HN -0.025 nan 8.370 nan 0.000 0.530 138 K N 1.534 121.712 120.400 -0.370 0.000 2.057 138 K HA -0.205 4.115 4.320 -0.000 0.000 0.207 138 K C 1.581 178.056 176.600 -0.207 0.000 1.049 138 K CA 1.194 57.176 56.287 -0.508 0.000 0.931 138 K CB 0.156 32.349 32.500 -0.513 0.000 0.714 138 K HN 0.274 nan 8.250 nan 0.000 0.440 139 Q N 1.839 121.568 119.800 -0.119 0.000 2.061 139 Q HA -0.161 4.179 4.340 -0.000 0.000 0.204 139 Q C 1.530 177.510 176.000 -0.034 0.000 0.984 139 Q CA 1.843 57.611 55.803 -0.060 0.000 0.846 139 Q CB 0.072 28.788 28.738 -0.036 0.000 0.902 139 Q HN 0.181 nan 8.270 nan 0.000 0.421 140 K N -0.835 119.551 120.400 -0.024 0.000 1.985 140 K HA -0.080 4.240 4.320 -0.000 0.000 0.210 140 K C 2.095 178.702 176.600 0.011 0.000 1.047 140 K CA 1.589 57.876 56.287 0.001 0.000 0.932 140 K CB -0.399 32.108 32.500 0.012 0.000 0.716 140 K HN 0.055 nan 8.250 nan 0.000 0.439 141 V N 1.253 121.168 119.914 0.003 0.000 2.392 141 V HA -0.219 3.901 4.120 -0.000 0.000 0.249 141 V C 2.389 178.503 176.094 0.033 0.000 1.059 141 V CA 2.222 64.538 62.300 0.027 0.000 1.051 141 V CB -1.089 30.752 31.823 0.030 0.000 0.658 141 V HN 0.568 nan 8.190 nan 0.000 0.455 142 G N -1.233 107.568 108.800 0.001 0.000 2.418 142 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 142 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 142 G C 1.519 176.459 174.900 0.065 0.000 1.158 142 G CA 0.536 45.658 45.100 0.037 0.000 0.771 142 G HN 0.453 nan 8.290 nan 0.000 0.545 143 Q N 0.125 119.947 119.800 0.037 0.000 2.046 143 Q HA -0.034 4.306 4.340 -0.000 0.000 0.200 143 Q C 3.017 179.045 176.000 0.047 0.000 0.975 143 Q CA 1.068 56.895 55.803 0.040 0.000 0.836 143 Q CB -0.703 28.049 28.738 0.024 0.000 0.896 143 Q HN 0.393 nan 8.270 nan 0.000 0.428 144 V N 1.461 121.406 119.914 0.052 0.000 2.392 144 V HA -0.279 3.841 4.120 -0.000 0.000 0.249 144 V C 2.404 178.518 176.094 0.033 0.000 1.059 144 V CA 1.743 64.084 62.300 0.068 0.000 1.051 144 V CB -1.131 30.759 31.823 0.111 0.000 0.658 144 V HN 0.311 nan 8.190 nan 0.000 0.455 145 A N 0.198 123.032 122.820 0.022 0.000 1.858 145 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 145 A C 2.457 179.948 177.584 -0.155 0.000 1.190 145 A CA 2.125 54.106 52.037 -0.093 0.000 0.617 145 A CB -0.925 18.082 19.000 0.011 0.000 0.827 145 A HN 0.568 nan 8.150 nan 0.000 0.443 146 A N 0.134 122.984 122.820 0.050 0.000 1.933 146 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 146 A C 1.849 179.437 177.584 0.008 0.000 1.175 146 A CA 1.654 53.748 52.037 0.095 0.000 0.628 146 A CB -0.996 18.092 19.000 0.146 0.000 0.814 146 A HN 0.733 nan 8.150 nan 0.000 0.444 147 N N -0.231 118.469 118.700 -0.000 0.000 2.258 147 N HA -0.155 4.585 4.740 -0.000 0.000 0.187 147 N C 1.378 176.859 175.510 -0.047 0.000 1.012 147 N CA 1.257 54.298 53.050 -0.014 0.000 0.870 147 N CB -0.180 38.309 38.487 0.003 0.000 0.977 147 N HN 0.398 nan 8.380 nan 0.000 0.434 148 I N 0.850 121.371 120.570 -0.081 0.000 2.339 148 I HA -0.134 4.036 4.170 -0.000 0.000 0.245 148 I C 2.381 178.436 176.117 -0.102 0.000 1.096 148 I CA 0.953 62.187 61.300 -0.110 0.000 1.408 148 I CB -1.127 36.783 38.000 -0.150 0.000 1.092 148 I HN 0.122 nan 8.210 nan 0.000 0.423 149 R N 1.711 122.133 120.500 -0.129 0.000 2.193 149 R HA -0.086 4.254 4.340 -0.000 0.000 0.229 149 R C 2.121 178.399 176.300 -0.037 0.000 1.110 149 R CA 1.384 57.429 56.100 -0.092 0.000 0.988 149 R CB -0.076 30.200 30.300 -0.041 0.000 0.871 149 R HN 0.290 nan 8.270 nan 0.000 0.458 150 A N 1.076 123.881 122.820 -0.025 0.000 2.014 150 A HA -0.025 4.295 4.320 -0.000 0.000 0.218 150 A C 1.949 179.523 177.584 -0.016 0.000 1.163 150 A CA 0.719 52.749 52.037 -0.012 0.000 0.652 150 A CB -0.191 18.803 19.000 -0.010 0.000 0.808 150 A HN 0.286 nan 8.150 nan 0.000 0.449 151 I N -1.363 119.188 120.570 -0.032 0.000 2.361 151 I HA -0.062 4.108 4.170 -0.000 0.000 0.251 151 I C 1.124 177.268 176.117 0.045 0.000 1.133 151 I CA 1.261 62.533 61.300 -0.047 0.000 1.413 151 I CB -0.713 37.246 38.000 -0.069 0.000 1.073 151 I HN 0.298 nan 8.210 nan 0.000 0.424 152 R N 0.964 121.512 120.500 0.080 0.000 3.179 152 R HA 0.229 4.569 4.340 -0.000 0.000 0.231 152 R C -0.628 175.693 176.300 0.035 0.000 1.796 152 R CA -0.239 55.959 56.100 0.164 0.000 1.233 152 R CB 0.426 30.911 30.300 0.309 0.000 1.545 152 R HN -0.041 nan 8.270 nan 0.000 0.552 153 K N 2.727 123.127 120.400 -0.000 0.000 2.397 153 K HA 0.145 4.465 4.320 -0.000 0.000 0.265 153 K C -2.134 174.372 176.600 -0.158 0.000 0.982 153 K CA -1.301 54.934 56.287 -0.086 0.000 0.931 153 K CB 0.315 32.785 32.500 -0.050 0.000 0.943 153 K HN 0.283 nan 8.250 nan 0.000 0.501 154 P HA -0.048 nan 4.420 nan 0.000 0.262 154 P C -0.629 176.597 177.300 -0.125 0.000 1.199 154 P CA 0.202 63.099 63.100 -0.339 0.000 0.763 154 P CB 0.666 32.126 31.700 -0.400 0.000 0.790 155 S N 3.384 119.037 115.700 -0.078 0.000 2.515 155 S HA 0.203 4.673 4.470 -0.000 0.000 0.285 155 S C 1.310 175.814 174.600 -0.160 0.000 1.265 155 S CA -0.257 57.876 58.200 -0.112 0.000 1.079 155 S CB -0.371 62.745 63.200 -0.141 0.000 0.877 155 S HN 0.470 nan 8.310 nan 0.000 0.493 156 A N 5.095 127.763 122.820 -0.254 0.000 2.265 156 A HA 0.208 4.528 4.320 -0.000 0.000 0.213 156 A C 0.369 177.628 177.584 -0.542 0.000 1.255 156 A CA 0.417 52.238 52.037 -0.360 0.000 0.862 156 A CB -0.439 18.309 19.000 -0.419 0.000 0.852 156 A HN 0.935 nan 8.150 nan 0.000 0.484 157 Y N -1.023 119.131 120.300 -0.244 0.000 2.432 157 Y HA 0.210 4.760 4.550 -0.000 0.000 0.252 157 Y C 0.936 176.679 175.900 -0.262 0.000 1.097 157 Y CA 0.023 57.961 58.100 -0.270 0.000 1.250 157 Y CB 0.381 38.650 38.460 -0.319 0.000 1.245 157 Y HN 0.667 nan 8.280 nan 0.000 0.522 158 H N -2.827 116.318 119.070 0.126 0.000 2.848 158 H HA 0.264 4.820 4.556 -0.000 0.000 0.264 158 H C -1.113 174.247 175.328 0.053 0.000 1.474 158 H CA -1.005 55.085 56.048 0.069 0.000 1.149 158 H CB 0.496 30.291 29.762 0.054 0.000 1.843 158 H HN -0.084 nan 8.280 nan 0.000 0.583 159 E N 1.305 121.632 120.200 0.212 0.000 2.105 159 E HA 0.409 4.759 4.350 -0.000 0.000 0.285 159 E C -0.670 175.976 176.600 0.077 0.000 1.055 159 E CA -0.152 56.316 56.400 0.114 0.000 0.843 159 E CB 1.244 30.939 29.700 -0.009 0.000 1.067 159 E HN 0.229 nan 8.360 nan 0.000 0.398 160 K N 0.853 121.314 120.400 0.101 0.000 2.617 160 K HA 0.529 4.849 4.320 -0.000 0.000 0.293 160 K C -0.438 176.106 176.600 -0.093 0.000 1.034 160 K CA -0.411 55.756 56.287 -0.199 0.000 0.884 160 K CB 2.060 34.328 32.500 -0.387 0.000 1.541 160 K HN 0.632 nan 8.250 nan 0.000 0.409 161 G N 0.861 109.520 108.800 -0.234 0.000 2.860 161 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.553 161 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.553 161 G C -0.320 174.563 174.900 -0.029 0.000 1.439 161 G CA -0.245 44.844 45.100 -0.018 0.000 0.879 161 G HN 0.594 nan 8.290 nan 0.000 0.545 162 I N -1.582 118.943 120.570 -0.075 0.000 2.713 162 I HA 0.792 4.962 4.170 -0.000 0.000 0.300 162 I C -0.375 175.593 176.117 -0.249 0.000 1.009 162 I CA -0.847 60.435 61.300 -0.030 0.000 1.305 162 I CB 0.917 38.902 38.000 -0.026 0.000 1.430 162 I HN 0.536 nan 8.210 nan 0.000 0.546 163 Y N 2.354 122.658 120.300 0.007 0.000 2.492 163 Y HA 0.388 4.938 4.550 -0.000 0.000 0.346 163 Y C 0.324 176.253 175.900 0.049 0.000 0.997 163 Y CA -0.653 57.481 58.100 0.057 0.000 1.025 163 Y CB 1.397 39.893 38.460 0.059 0.000 1.263 163 Y HN 0.409 nan 8.280 nan 0.000 0.454 164 Y N 1.422 121.810 120.300 0.146 0.000 2.044 164 Y HA -0.037 4.513 4.550 -0.000 0.000 0.264 164 Y C 1.841 177.801 175.900 0.099 0.000 1.111 164 Y CA 2.711 60.868 58.100 0.095 0.000 1.088 164 Y CB -0.206 38.293 38.460 0.066 0.000 0.981 164 Y HN 0.690 nan 8.280 nan 0.000 0.478 165 A N -1.824 121.173 122.820 0.295 0.000 2.408 165 A HA 0.326 4.646 4.320 -0.000 0.000 0.195 165 A C 0.928 178.582 177.584 0.117 0.000 2.215 165 A CA 0.238 52.371 52.037 0.160 0.000 1.224 165 A CB -1.165 17.913 19.000 0.130 0.000 0.924 165 A HN 0.420 nan 8.150 nan 0.000 0.450 166 G N 0.231 109.118 108.800 0.144 0.000 2.653 166 G HA2 0.442 4.402 3.960 -0.000 0.000 0.265 166 G HA3 0.442 4.402 3.960 -0.000 0.000 0.265 166 G C -0.006 174.935 174.900 0.069 0.000 1.237 166 G CA -0.254 44.896 45.100 0.083 0.000 0.946 166 G HN 0.494 nan 8.290 nan 0.000 0.522 167 E N 0.605 120.829 120.200 0.041 0.000 2.422 167 E HA 0.136 4.486 4.350 -0.000 0.000 0.260 167 E C -1.815 174.806 176.600 0.035 0.000 1.108 167 E CA -0.795 55.617 56.400 0.020 0.000 0.943 167 E CB 0.128 29.835 29.700 0.011 0.000 0.961 167 E HN 0.298 nan 8.360 nan 0.000 0.443 168 P HA -0.044 nan 4.420 nan 0.000 0.275 168 P C 0.430 177.759 177.300 0.049 0.000 1.227 168 P CA -0.071 63.021 63.100 -0.013 0.000 0.781 168 P CB 1.193 32.855 31.700 -0.063 0.000 0.906 169 V N 3.032 123.014 119.914 0.113 0.000 2.759 169 V HA -0.122 3.998 4.120 -0.000 0.000 0.256 169 V C 0.967 177.066 176.094 0.007 0.000 1.080 169 V CA 1.094 63.430 62.300 0.060 0.000 1.101 169 V CB -1.007 30.854 31.823 0.063 0.000 0.698 169 V HN 0.769 nan 8.190 nan 0.000 0.477 170 R N 0.000 120.509 120.500 0.015 0.000 2.786 170 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 170 R CA 0.000 56.104 56.100 0.007 0.000 0.921 170 R CB 0.000 30.300 30.300 0.001 0.000 0.687 170 R HN 0.000 nan 8.270 nan 0.000 0.535