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 2qbu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MHGKLIGVGV GPGDSELLTL RAVNVLRSVP VICAPRSSSE RESIALSIVE DATA SEQUENCE DILTERRDGC RILDPVFPMT DDRDELESHW DSAARMVAAE LEDGRDVAFI DATA SEQUENCE TLGDPSIYST FSYLQQRIED MGFKTEMVPG VTSFTACAAT AGRTLVEGDE DATA SEQUENCE ILLVVPRVDD RFERVLRDVD ACVIMKTSRH GRRAMEVVES DPRGKDVVSV DATA SEQUENCE ANCSMDDEVV ERGFASGGGY LATTLVRF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.379 176.300 0.132 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.033 0.000 1.302 2 H N 1.691 120.826 119.070 0.109 0.000 2.972 2 H HA 0.325 4.882 4.556 0.002 0.000 0.343 2 H C 0.752 176.170 175.328 0.151 0.000 1.054 2 H CA 1.110 57.264 56.048 0.178 0.000 1.412 2 H CB 0.048 29.999 29.762 0.315 0.000 1.385 2 H HN 0.469 nan 8.280 nan 0.000 0.600 3 G N 1.636 110.577 108.800 0.235 0.000 2.684 3 G HA2 0.304 4.265 3.960 0.003 0.000 0.255 3 G HA3 0.304 4.265 3.960 0.003 0.000 0.255 3 G C -0.272 174.714 174.900 0.144 0.000 1.219 3 G CA -0.613 44.564 45.100 0.128 0.000 0.901 3 G HN 0.683 nan 8.290 nan 0.000 0.548 4 K N -0.970 119.492 120.400 0.103 0.000 2.328 4 K HA 0.652 4.974 4.320 0.003 0.000 0.246 4 K C -1.297 175.354 176.600 0.086 0.000 0.955 4 K CA -1.070 55.285 56.287 0.114 0.000 0.817 4 K CB 2.140 34.708 32.500 0.114 0.000 1.208 4 K HN 0.316 nan 8.250 nan 0.000 0.432 5 L N 3.066 124.353 121.223 0.107 0.000 2.276 5 L HA 0.426 4.767 4.340 0.003 0.000 0.286 5 L C -1.277 175.704 176.870 0.184 0.000 1.061 5 L CA -0.250 54.673 54.840 0.139 0.000 0.807 5 L CB 0.539 42.682 42.059 0.140 0.000 1.177 5 L HN 0.666 nan 8.230 nan 0.000 0.429 6 I N 5.158 125.820 120.570 0.154 0.000 2.410 6 I HA 0.415 4.586 4.170 0.003 0.000 0.286 6 I C 0.635 176.736 176.117 -0.027 0.000 1.009 6 I CA -0.460 60.878 61.300 0.064 0.000 1.111 6 I CB 1.671 39.688 38.000 0.027 0.000 1.262 6 I HN 0.746 nan 8.210 nan 0.000 0.443 7 G N 6.084 114.647 108.800 -0.395 0.000 2.365 7 G HA2 0.458 4.420 3.960 0.003 0.000 0.293 7 G HA3 0.458 4.420 3.960 0.003 0.000 0.293 7 G C -0.377 174.259 174.900 -0.441 0.000 1.128 7 G CA -0.174 44.383 45.100 -0.905 0.000 0.971 7 G HN 0.376 nan 8.290 nan 0.000 0.422 8 V N 3.137 122.918 119.914 -0.220 0.000 2.334 8 V HA 0.505 4.627 4.120 0.003 0.000 0.281 8 V C 1.044 177.064 176.094 -0.124 0.000 1.016 8 V CA -0.742 61.474 62.300 -0.142 0.000 0.832 8 V CB 1.181 32.953 31.823 -0.085 0.000 0.999 8 V HN 0.828 nan 8.190 nan 0.000 0.439 9 G N 2.927 111.657 108.800 -0.117 0.000 2.343 9 G HA2 0.341 4.302 3.960 0.003 0.000 0.254 9 G HA3 0.341 4.302 3.960 0.003 0.000 0.254 9 G C 0.765 175.621 174.900 -0.073 0.000 1.277 9 G CA 0.303 45.351 45.100 -0.086 0.000 0.909 9 G HN 1.062 nan 8.290 nan 0.000 0.502 10 V N 0.863 120.737 119.914 -0.065 0.000 3.578 10 V HA 0.613 4.735 4.120 0.003 0.000 0.290 10 V C 1.220 177.283 176.094 -0.051 0.000 1.376 10 V CA 0.439 62.705 62.300 -0.057 0.000 1.083 10 V CB -1.052 30.736 31.823 -0.057 0.000 0.911 10 V HN 1.949 nan 8.190 nan 0.000 0.433 11 G N 1.793 110.559 108.800 -0.055 0.000 2.828 11 G HA2 -0.150 3.812 3.960 0.003 0.000 0.463 11 G HA3 -0.150 3.812 3.960 0.003 0.000 0.463 11 G C -1.424 173.446 174.900 -0.050 0.000 1.394 11 G CA -0.050 45.016 45.100 -0.057 0.000 0.862 11 G HN 0.344 nan 8.290 nan 0.000 0.540 12 P HA 0.178 nan 4.420 nan 0.000 0.241 12 P C 1.274 178.552 177.300 -0.038 0.000 1.191 12 P CA 2.320 65.392 63.100 -0.048 0.000 0.771 12 P CB 0.435 32.102 31.700 -0.055 0.000 0.929 13 G N -0.713 108.067 108.800 -0.034 0.000 4.373 13 G HA2 -0.127 3.835 3.960 0.003 0.000 0.195 13 G HA3 -0.127 3.835 3.960 0.003 0.000 0.195 13 G C -0.550 174.335 174.900 -0.025 0.000 1.377 13 G CA -0.244 44.840 45.100 -0.026 0.000 0.858 13 G HN 0.274 nan 8.290 nan 0.000 0.307 14 D N 2.055 122.439 120.400 -0.027 0.000 2.434 14 D HA 0.369 5.011 4.640 0.003 0.000 0.252 14 D C 2.017 178.301 176.300 -0.026 0.000 1.185 14 D CA 0.746 54.731 54.000 -0.025 0.000 0.886 14 D CB 1.491 42.276 40.800 -0.026 0.000 1.148 14 D HN 0.328 nan 8.370 nan 0.000 0.483 15 S N 3.087 118.773 115.700 -0.023 0.000 2.440 15 S HA -0.185 4.286 4.470 0.003 0.000 0.238 15 S C 1.303 175.889 174.600 -0.024 0.000 1.010 15 S CA 0.795 58.981 58.200 -0.023 0.000 0.972 15 S CB -0.178 63.010 63.200 -0.019 0.000 0.774 15 S HN 0.639 nan 8.310 nan 0.000 0.501 16 E N 0.777 120.963 120.200 -0.023 0.000 2.427 16 E HA 0.121 4.473 4.350 0.003 0.000 0.196 16 E C 1.351 177.934 176.600 -0.027 0.000 1.028 16 E CA 0.400 56.786 56.400 -0.023 0.000 0.864 16 E CB -0.174 29.514 29.700 -0.021 0.000 0.813 16 E HN 0.597 nan 8.360 nan 0.000 0.514 17 L N 0.948 122.152 121.223 -0.032 0.000 2.591 17 L HA 0.120 4.461 4.340 0.003 0.000 0.228 17 L C 0.753 177.598 176.870 -0.041 0.000 1.133 17 L CA -0.192 54.626 54.840 -0.038 0.000 0.880 17 L CB 0.001 42.034 42.059 -0.043 0.000 1.033 17 L HN 0.018 nan 8.230 nan 0.000 0.450 18 L N 0.456 121.657 121.223 -0.037 0.000 2.483 18 L HA 0.043 4.385 4.340 0.003 0.000 0.276 18 L C 1.069 177.918 176.870 -0.036 0.000 1.213 18 L CA 0.018 54.835 54.840 -0.037 0.000 0.843 18 L CB 0.600 42.639 42.059 -0.033 0.000 1.107 18 L HN 0.190 nan 8.230 nan 0.000 0.487 19 T N -0.384 114.147 114.554 -0.038 0.000 2.899 19 T HA 0.247 4.598 4.350 0.003 0.000 0.295 19 T C 1.372 176.055 174.700 -0.028 0.000 1.033 19 T CA -0.787 61.293 62.100 -0.034 0.000 1.084 19 T CB 0.798 69.644 68.868 -0.037 0.000 0.979 19 T HN 0.458 nan 8.240 nan 0.000 0.532 20 L N 0.335 121.544 121.223 -0.024 0.000 2.081 20 L HA -0.119 4.223 4.340 0.003 0.000 0.212 20 L C 3.158 180.016 176.870 -0.020 0.000 1.080 20 L CA 1.646 56.474 54.840 -0.020 0.000 0.754 20 L CB -0.597 41.452 42.059 -0.017 0.000 0.893 20 L HN 0.772 nan 8.230 nan 0.000 0.433 21 R N 0.255 120.742 120.500 -0.022 0.000 2.081 21 R HA -0.166 4.176 4.340 0.003 0.000 0.235 21 R C 2.378 178.663 176.300 -0.025 0.000 1.131 21 R CA 1.388 57.475 56.100 -0.021 0.000 0.960 21 R CB -0.223 30.063 30.300 -0.023 0.000 0.856 21 R HN 0.339 nan 8.270 nan 0.000 0.436 22 A N 0.326 123.128 122.820 -0.031 0.000 1.877 22 A HA -0.111 4.210 4.320 0.003 0.000 0.216 22 A C 2.262 179.830 177.584 -0.027 0.000 1.186 22 A CA 1.629 53.645 52.037 -0.035 0.000 0.620 22 A CB -0.676 18.298 19.000 -0.043 0.000 0.822 22 A HN 0.220 nan 8.150 nan 0.000 0.443 23 V N 0.717 120.616 119.914 -0.024 0.000 2.252 23 V HA -0.357 3.764 4.120 0.003 0.000 0.249 23 V C 2.422 178.507 176.094 -0.015 0.000 1.056 23 V CA 2.584 64.873 62.300 -0.019 0.000 1.022 23 V CB -1.199 30.614 31.823 -0.018 0.000 0.641 23 V HN 0.775 nan 8.190 nan 0.000 0.445 24 N N -0.213 118.479 118.700 -0.013 0.000 2.069 24 N HA -0.170 4.572 4.740 0.003 0.000 0.191 24 N C 1.595 177.101 175.510 -0.007 0.000 1.031 24 N CA 1.756 54.801 53.050 -0.009 0.000 0.852 24 N CB -0.230 38.252 38.487 -0.008 0.000 1.018 24 N HN 0.267 nan 8.380 nan 0.000 0.423 25 V N 0.751 120.660 119.914 -0.010 0.000 2.295 25 V HA -0.209 3.912 4.120 0.003 0.000 0.246 25 V C 2.211 178.302 176.094 -0.005 0.000 1.049 25 V CA 1.469 63.766 62.300 -0.006 0.000 1.024 25 V CB -0.600 31.216 31.823 -0.011 0.000 0.648 25 V HN 0.371 nan 8.190 nan 0.000 0.447 26 L N -0.686 120.531 121.223 -0.010 0.000 2.201 26 L HA -0.123 4.219 4.340 0.003 0.000 0.212 26 L C 2.672 179.539 176.870 -0.006 0.000 1.105 26 L CA 1.335 56.169 54.840 -0.010 0.000 0.775 26 L CB -0.516 41.533 42.059 -0.017 0.000 0.913 26 L HN 0.247 nan 8.230 nan 0.000 0.440 27 R N -0.527 119.970 120.500 -0.005 0.000 2.193 27 R HA -0.053 4.288 4.340 0.003 0.000 0.213 27 R C 2.227 178.528 176.300 0.001 0.000 1.055 27 R CA 1.395 57.494 56.100 -0.003 0.000 0.995 27 R CB 0.010 30.308 30.300 -0.004 0.000 0.893 27 R HN 0.431 nan 8.270 nan 0.000 0.459 28 S N -0.529 115.173 115.700 0.003 0.000 2.549 28 S HA 0.068 4.539 4.470 0.003 0.000 0.225 28 S C 0.830 175.437 174.600 0.011 0.000 1.039 28 S CA -0.477 57.727 58.200 0.007 0.000 0.942 28 S CB -0.040 63.165 63.200 0.007 0.000 0.881 28 S HN 0.042 nan 8.310 nan 0.000 0.503 29 V N 1.253 121.175 119.914 0.012 0.000 2.655 29 V HA 0.325 4.447 4.120 0.003 0.000 0.300 29 V C -1.238 174.867 176.094 0.018 0.000 1.044 29 V CA -1.249 61.062 62.300 0.018 0.000 1.095 29 V CB 0.133 31.970 31.823 0.022 0.000 0.952 29 V HN 0.118 nan 8.190 nan 0.000 0.485 30 P HA 0.088 nan 4.420 nan 0.000 0.227 30 P C 0.196 177.508 177.300 0.020 0.000 1.161 30 P CA 0.558 63.670 63.100 0.019 0.000 0.788 30 P CB 0.300 32.012 31.700 0.020 0.000 0.822 31 V N 0.996 120.925 119.914 0.025 0.000 2.638 31 V HA 0.360 4.482 4.120 0.003 0.000 0.306 31 V C -0.012 176.106 176.094 0.040 0.000 1.052 31 V CA -0.738 61.580 62.300 0.030 0.000 0.885 31 V CB 2.623 34.465 31.823 0.030 0.000 0.999 31 V HN -0.155 nan 8.190 nan 0.000 0.424 32 I N 3.628 124.221 120.570 0.037 0.000 2.378 32 I HA 0.387 4.559 4.170 0.003 0.000 0.291 32 I C -0.273 175.879 176.117 0.059 0.000 0.992 32 I CA -0.293 61.030 61.300 0.039 0.000 1.154 32 I CB 1.587 39.593 38.000 0.011 0.000 1.315 32 I HN 0.646 nan 8.210 nan 0.000 0.448 33 C N 6.583 125.943 119.300 0.099 0.000 2.265 33 C HA 0.782 5.243 4.460 0.003 0.000 0.332 33 C C 0.542 175.534 174.990 0.003 0.000 1.248 33 C CA -0.220 58.890 59.018 0.152 0.000 1.727 33 C CB -0.360 27.607 27.740 0.378 0.000 2.348 33 C HN 0.833 nan 8.230 nan 0.000 0.519 34 A N 8.271 131.094 122.820 0.004 0.000 3.082 34 A HA 0.585 4.906 4.320 0.003 0.000 0.328 34 A C -2.766 174.816 177.584 -0.004 0.000 1.089 34 A CA -0.894 51.093 52.037 -0.084 0.000 0.802 34 A CB 0.169 19.132 19.000 -0.062 0.000 1.138 34 A HN 0.704 nan 8.150 nan 0.000 0.474 35 P HA 0.403 nan 4.420 nan 0.000 0.270 35 P C -0.179 177.151 177.300 0.050 0.000 1.223 35 P CA 0.082 63.250 63.100 0.114 0.000 0.785 35 P CB 0.528 32.273 31.700 0.074 0.000 0.923 36 R N -0.822 119.736 120.500 0.096 0.000 2.752 36 R HA 0.693 5.035 4.340 0.003 0.000 0.271 36 R C -0.960 175.380 176.300 0.067 0.000 1.026 36 R CA -0.949 55.182 56.100 0.052 0.000 0.901 36 R CB 0.721 31.043 30.300 0.036 0.000 1.243 36 R HN 0.424 nan 8.270 nan 0.000 0.463 37 S N -0.268 115.446 115.700 0.024 0.000 2.672 37 S HA 0.133 4.605 4.470 0.003 0.000 0.276 37 S C 1.015 175.615 174.600 0.001 0.000 1.207 37 S CA -0.179 58.026 58.200 0.008 0.000 1.002 37 S CB 1.580 64.768 63.200 -0.020 0.000 0.998 37 S HN 0.788 nan 8.310 nan 0.000 0.542 38 S N 0.625 116.318 115.700 -0.011 0.000 2.447 38 S HA -0.126 4.345 4.470 0.003 0.000 0.233 38 S C 1.746 176.339 174.600 -0.012 0.000 1.006 38 S CA 0.924 59.117 58.200 -0.012 0.000 0.957 38 S CB -1.031 62.157 63.200 -0.020 0.000 0.773 38 S HN 1.108 nan 8.310 nan 0.000 0.507 39 S N 0.886 116.577 115.700 -0.015 0.000 2.607 39 S HA 0.117 4.588 4.470 0.003 0.000 0.224 39 S C 0.157 174.752 174.600 -0.009 0.000 0.969 39 S CA -0.474 57.718 58.200 -0.014 0.000 0.927 39 S CB -0.371 62.818 63.200 -0.020 0.000 0.772 39 S HN 0.675 nan 8.310 nan 0.000 0.533 40 E N 0.324 120.520 120.200 -0.006 0.000 2.199 40 E HA 0.427 4.778 4.350 0.003 0.000 0.269 40 E C 0.133 176.734 176.600 0.001 0.000 0.899 40 E CA -0.783 55.617 56.400 -0.001 0.000 0.772 40 E CB 1.420 31.120 29.700 0.001 0.000 1.155 40 E HN 0.080 nan 8.360 nan 0.000 0.408 41 R N 1.104 121.605 120.500 0.001 0.000 2.092 41 R HA -0.031 4.310 4.340 0.003 0.000 0.231 41 R C 0.139 176.441 176.300 0.004 0.000 1.119 41 R CA 1.300 57.401 56.100 0.002 0.000 0.970 41 R CB 0.291 30.591 30.300 0.001 0.000 0.864 41 R HN 0.525 nan 8.270 nan 0.000 0.440 42 E N -1.006 119.196 120.200 0.003 0.000 2.366 42 E HA 0.165 4.516 4.350 0.003 0.000 0.278 42 E C -1.090 175.512 176.600 0.003 0.000 0.923 42 E CA -0.561 55.840 56.400 0.002 0.000 0.761 42 E CB 2.103 31.802 29.700 -0.002 0.000 1.231 42 E HN 0.094 nan 8.360 nan 0.000 0.443 43 S N 0.987 116.686 115.700 -0.001 0.000 2.587 43 S HA 0.130 4.602 4.470 0.003 0.000 0.260 43 S C 1.258 175.860 174.600 0.003 0.000 1.353 43 S CA -0.309 57.891 58.200 0.000 0.000 0.995 43 S CB 0.378 63.568 63.200 -0.016 0.000 0.912 43 S HN 0.560 nan 8.310 nan 0.000 0.568 44 I N 1.108 121.690 120.570 0.020 0.000 2.315 44 I HA -0.123 4.049 4.170 0.003 0.000 0.248 44 I C 2.828 178.943 176.117 -0.003 0.000 1.117 44 I CA 1.422 62.734 61.300 0.021 0.000 1.404 44 I CB -0.927 37.104 38.000 0.052 0.000 1.071 44 I HN 0.840 nan 8.210 nan 0.000 0.419 45 A N 0.775 123.584 122.820 -0.019 0.000 1.902 45 A HA -0.210 4.112 4.320 0.003 0.000 0.217 45 A C 2.257 179.812 177.584 -0.050 0.000 1.181 45 A CA 1.582 53.590 52.037 -0.048 0.000 0.623 45 A CB -0.735 18.210 19.000 -0.090 0.000 0.818 45 A HN 0.381 nan 8.150 nan 0.000 0.443 46 L N 0.734 121.930 121.223 -0.045 0.000 2.109 46 L HA -0.090 4.251 4.340 0.003 0.000 0.207 46 L C 2.718 179.574 176.870 -0.023 0.000 1.086 46 L CA 2.610 57.428 54.840 -0.036 0.000 0.760 46 L CB -0.622 41.419 42.059 -0.030 0.000 0.910 46 L HN 0.501 nan 8.230 nan 0.000 0.437 47 S N -1.073 114.617 115.700 -0.016 0.000 2.423 47 S HA -0.140 4.331 4.470 0.003 0.000 0.231 47 S C 2.079 176.671 174.600 -0.014 0.000 1.014 47 S CA 1.230 59.423 58.200 -0.011 0.000 0.965 47 S CB -0.923 62.274 63.200 -0.005 0.000 0.785 47 S HN 0.495 nan 8.310 nan 0.000 0.495 48 I N 0.915 121.474 120.570 -0.018 0.000 2.286 48 I HA -0.074 4.098 4.170 0.003 0.000 0.248 48 I C 2.017 178.121 176.117 -0.023 0.000 1.115 48 I CA 1.057 62.344 61.300 -0.021 0.000 1.392 48 I CB -0.128 37.856 38.000 -0.027 0.000 1.065 48 I HN 0.267 nan 8.210 nan 0.000 0.418 49 V N 0.886 120.785 119.914 -0.025 0.000 3.643 49 V HA -0.039 4.082 4.120 0.003 0.000 0.280 49 V C 2.129 178.212 176.094 -0.019 0.000 1.351 49 V CA 0.520 62.805 62.300 -0.025 0.000 1.073 49 V CB -0.112 31.691 31.823 -0.034 0.000 0.863 49 V HN 0.489 nan 8.190 nan 0.000 0.436 50 E N -0.028 120.162 120.200 -0.016 0.000 2.118 50 E HA -0.282 4.069 4.350 0.003 0.000 0.195 50 E C 1.242 177.836 176.600 -0.010 0.000 0.992 50 E CA 1.839 58.232 56.400 -0.012 0.000 0.804 50 E CB -0.272 29.422 29.700 -0.010 0.000 0.741 50 E HN 0.483 nan 8.360 nan 0.000 0.458 51 D N 1.070 121.463 120.400 -0.010 0.000 2.144 51 D HA -0.070 4.572 4.640 0.003 0.000 0.200 51 D C 2.099 178.393 176.300 -0.009 0.000 0.978 51 D CA 0.812 54.807 54.000 -0.009 0.000 0.833 51 D CB -0.193 40.601 40.800 -0.009 0.000 0.961 51 D HN 0.300 nan 8.370 nan 0.000 0.470 52 I N 0.520 121.083 120.570 -0.011 0.000 2.226 52 I HA -0.242 3.930 4.170 0.003 0.000 0.245 52 I C 2.345 178.457 176.117 -0.008 0.000 1.100 52 I CA 0.805 62.099 61.300 -0.011 0.000 1.374 52 I CB -0.091 37.901 38.000 -0.014 0.000 1.057 52 I HN -0.012 nan 8.210 nan 0.000 0.413 53 L N 0.001 121.219 121.223 -0.009 0.000 2.056 53 L HA -0.175 4.167 4.340 0.003 0.000 0.207 53 L C 2.858 179.726 176.870 -0.004 0.000 1.078 53 L CA 1.932 56.768 54.840 -0.006 0.000 0.749 53 L CB -1.207 40.848 42.059 -0.007 0.000 0.901 53 L HN 0.426 nan 8.230 nan 0.000 0.433 54 T N -2.987 111.564 114.554 -0.004 0.000 2.788 54 T HA -0.197 4.154 4.350 0.003 0.000 0.268 54 T C 1.540 176.239 174.700 -0.003 0.000 1.044 54 T CA 1.216 63.315 62.100 -0.003 0.000 1.139 54 T CB -0.295 68.571 68.868 -0.003 0.000 0.867 54 T HN 0.342 nan 8.240 nan 0.000 0.454 55 E N 0.562 120.760 120.200 -0.004 0.000 2.427 55 E HA 0.100 4.451 4.350 0.003 0.000 0.196 55 E C 0.712 177.310 176.600 -0.003 0.000 1.028 55 E CA -0.148 56.249 56.400 -0.003 0.000 0.864 55 E CB 0.032 29.729 29.700 -0.005 0.000 0.813 55 E HN 0.509 nan 8.360 nan 0.000 0.514 56 R N 0.870 121.368 120.500 -0.002 0.000 2.570 56 R HA 0.063 4.405 4.340 0.003 0.000 0.277 56 R C 1.166 177.466 176.300 0.000 0.000 1.039 56 R CA 0.184 56.284 56.100 -0.001 0.000 1.065 56 R CB 0.516 30.816 30.300 0.000 0.000 0.964 56 R HN 0.113 nan 8.270 nan 0.000 0.428 57 R N 0.893 121.394 120.500 0.001 0.000 2.062 57 R HA -0.065 4.276 4.340 0.003 0.000 0.229 57 R C 0.470 176.772 176.300 0.003 0.000 1.128 57 R CA 0.828 56.929 56.100 0.002 0.000 0.960 57 R CB -0.014 30.287 30.300 0.002 0.000 0.855 57 R HN 0.625 nan 8.270 nan 0.000 0.432 58 D N 1.153 121.555 120.400 0.004 0.000 2.317 58 D HA 0.061 4.703 4.640 0.003 0.000 0.252 58 D C -0.217 176.086 176.300 0.005 0.000 1.174 58 D CA 0.039 54.041 54.000 0.005 0.000 0.866 58 D CB 1.095 41.898 40.800 0.006 0.000 1.127 58 D HN 0.130 nan 8.370 nan 0.000 0.467 59 G N 2.617 111.421 108.800 0.006 0.000 2.594 59 G HA2 0.218 4.179 3.960 0.003 0.000 0.243 59 G HA3 0.218 4.179 3.960 0.003 0.000 0.243 59 G C -0.494 174.410 174.900 0.007 0.000 1.229 59 G CA -0.331 44.773 45.100 0.006 0.000 0.843 59 G HN 0.603 nan 8.290 nan 0.000 0.578 60 C N 2.167 121.472 119.300 0.007 0.000 2.441 60 C HA 0.716 5.178 4.460 0.003 0.000 0.318 60 C C 0.360 175.356 174.990 0.010 0.000 1.222 60 C CA -1.052 57.972 59.018 0.009 0.000 1.474 60 C CB 0.824 28.569 27.740 0.007 0.000 2.125 60 C HN 0.879 nan 8.230 nan 0.000 0.479 61 R N 5.258 125.766 120.500 0.013 0.000 2.297 61 R HA 0.628 4.969 4.340 0.003 0.000 0.308 61 R C -1.086 175.225 176.300 0.019 0.000 1.029 61 R CA -0.303 55.806 56.100 0.015 0.000 0.929 61 R CB 0.527 30.836 30.300 0.016 0.000 1.046 61 R HN 0.812 nan 8.270 nan 0.000 0.461 62 I N 6.442 127.023 120.570 0.019 0.000 2.339 62 I HA 0.203 4.374 4.170 0.003 0.000 0.290 62 I C -0.296 175.841 176.117 0.032 0.000 0.994 62 I CA -0.714 60.600 61.300 0.023 0.000 1.191 62 I CB 1.561 39.570 38.000 0.015 0.000 1.343 62 I HN 0.449 nan 8.210 nan 0.000 0.458 63 L N 6.565 127.818 121.223 0.049 0.000 2.260 63 L HA 0.324 4.665 4.340 0.003 0.000 0.289 63 L C -0.516 176.400 176.870 0.077 0.000 1.057 63 L CA -0.502 54.377 54.840 0.065 0.000 0.811 63 L CB 0.480 42.592 42.059 0.089 0.000 1.184 63 L HN 0.616 nan 8.230 nan 0.000 0.429 64 D N 3.141 123.580 120.400 0.065 0.000 2.607 64 D HA 0.241 4.882 4.640 0.003 0.000 0.318 64 D C -2.589 173.762 176.300 0.085 0.000 1.212 64 D CA -1.770 52.273 54.000 0.072 0.000 0.861 64 D CB 0.574 41.398 40.800 0.042 0.000 1.064 64 D HN 0.164 nan 8.370 nan 0.000 0.500 65 P HA -0.001 nan 4.420 nan 0.000 0.266 65 P C 0.135 177.507 177.300 0.120 0.000 1.195 65 P CA -0.360 62.790 63.100 0.083 0.000 0.768 65 P CB 1.390 33.150 31.700 0.100 0.000 0.838 66 V N 4.512 124.428 119.914 0.003 0.000 2.461 66 V HA 0.195 4.316 4.120 0.003 0.000 0.275 66 V C 0.224 176.240 176.094 -0.130 0.000 1.047 66 V CA 0.096 62.401 62.300 0.009 0.000 0.955 66 V CB -0.366 31.439 31.823 -0.029 0.000 0.988 66 V HN 0.342 nan 8.190 nan 0.000 0.471 67 F N 6.269 126.095 119.950 -0.207 0.000 2.450 67 F HA 0.550 5.078 4.527 0.002 0.000 0.332 67 F C -1.765 173.840 175.800 -0.325 0.000 1.093 67 F CA -2.745 55.038 58.000 -0.362 0.000 1.003 67 F CB 1.415 40.208 39.000 -0.346 0.000 1.151 67 F HN 0.330 nan 8.300 nan 0.000 0.474 68 P HA -0.018 nan 4.420 nan 0.000 0.265 68 P C -0.399 176.848 177.300 -0.088 0.000 1.193 68 P CA -0.122 62.858 63.100 -0.201 0.000 0.765 68 P CB 0.625 32.170 31.700 -0.258 0.000 0.823 69 M N 3.058 122.620 119.600 -0.063 0.000 2.538 69 M HA 0.122 4.604 4.480 0.003 0.000 0.327 69 M C -0.341 175.934 176.300 -0.041 0.000 1.545 69 M CA 0.767 56.037 55.300 -0.050 0.000 1.380 69 M CB -0.732 31.836 32.600 -0.054 0.000 1.657 69 M HN 0.350 nan 8.290 nan 0.000 0.459 70 T N 2.193 116.731 114.554 -0.027 0.000 3.193 70 T HA 0.210 4.562 4.350 0.003 0.000 0.332 70 T C -0.183 174.524 174.700 0.012 0.000 1.208 70 T CA -0.776 61.318 62.100 -0.010 0.000 1.080 70 T CB 1.116 69.980 68.868 -0.007 0.000 1.180 70 T HN 0.612 nan 8.240 nan 0.000 0.469 71 D N 2.455 122.866 120.400 0.018 0.000 2.346 71 D HA 0.101 4.743 4.640 0.003 0.000 0.206 71 D C 0.855 177.183 176.300 0.047 0.000 1.001 71 D CA 0.525 54.551 54.000 0.043 0.000 0.871 71 D CB 0.571 41.399 40.800 0.046 0.000 0.943 71 D HN 0.540 nan 8.370 nan 0.000 0.518 72 D N -0.005 120.415 120.400 0.034 0.000 2.394 72 D HA 0.003 4.644 4.640 0.003 0.000 0.237 72 D C 0.795 177.115 176.300 0.033 0.000 1.028 72 D CA 0.466 54.486 54.000 0.032 0.000 0.937 72 D CB 0.298 41.113 40.800 0.024 0.000 1.072 72 D HN -0.107 nan 8.370 nan 0.000 0.457 73 R N 1.328 121.846 120.500 0.030 0.000 2.389 73 R HA 0.075 4.417 4.340 0.003 0.000 0.295 73 R C -0.730 175.597 176.300 0.044 0.000 1.075 73 R CA -0.071 56.048 56.100 0.033 0.000 1.005 73 R CB 0.277 30.594 30.300 0.030 0.000 0.987 73 R HN -0.144 nan 8.270 nan 0.000 0.452 74 D N 3.153 123.577 120.400 0.040 0.000 2.801 74 D HA -0.076 4.566 4.640 0.003 0.000 0.249 74 D C 0.481 176.821 176.300 0.067 0.000 1.273 74 D CA 0.549 54.578 54.000 0.049 0.000 0.953 74 D CB 0.042 40.862 40.800 0.033 0.000 1.134 74 D HN 0.594 nan 8.370 nan 0.000 0.449 75 E N -0.112 120.133 120.200 0.077 0.000 2.216 75 E HA -0.100 4.252 4.350 0.003 0.000 0.192 75 E C 1.508 178.221 176.600 0.187 0.000 0.988 75 E CA 0.230 56.697 56.400 0.111 0.000 0.834 75 E CB 0.293 30.043 29.700 0.084 0.000 0.772 75 E HN 0.226 nan 8.360 nan 0.000 0.479 76 L N 1.355 122.672 121.223 0.157 0.000 2.141 76 L HA -0.187 4.155 4.340 0.003 0.000 0.209 76 L C 2.383 179.446 176.870 0.321 0.000 1.094 76 L CA 1.793 56.770 54.840 0.228 0.000 0.763 76 L CB -1.291 40.905 42.059 0.229 0.000 0.908 76 L HN 0.299 nan 8.230 nan 0.000 0.437 77 E N -0.404 119.941 120.200 0.242 0.000 2.106 77 E HA -0.192 4.160 4.350 0.003 0.000 0.192 77 E C 2.154 178.872 176.600 0.196 0.000 0.984 77 E CA 1.504 58.054 56.400 0.250 0.000 0.806 77 E CB -0.383 29.390 29.700 0.121 0.000 0.750 77 E HN 0.428 nan 8.360 nan 0.000 0.458 78 S N 0.611 116.369 115.700 0.096 0.000 2.382 78 S HA -0.221 4.250 4.470 0.003 0.000 0.228 78 S C 1.972 176.500 174.600 -0.121 0.000 1.027 78 S CA 1.069 59.256 58.200 -0.021 0.000 0.991 78 S CB -0.764 62.384 63.200 -0.087 0.000 0.823 78 S HN 0.402 nan 8.310 nan 0.000 0.469 79 H N -0.593 118.405 119.070 -0.120 0.000 2.423 79 H HA -0.021 4.536 4.556 0.002 0.000 0.297 79 H C 1.681 176.807 175.328 -0.337 0.000 1.075 79 H CA 1.517 57.323 56.048 -0.403 0.000 1.342 79 H CB -0.290 29.058 29.762 -0.690 0.000 1.395 79 H HN 0.593 nan 8.280 nan 0.000 0.530 80 W N 1.517 122.987 121.300 0.282 0.000 2.388 80 W HA -0.118 4.543 4.660 0.002 0.000 0.294 80 W C 2.087 178.683 176.519 0.128 0.000 1.212 80 W CA 0.444 57.970 57.345 0.303 0.000 1.271 80 W CB -0.025 29.582 29.460 0.245 0.000 1.126 80 W HN 0.114 nan 8.180 nan 0.000 0.535 81 D N -0.096 120.459 120.400 0.258 0.000 2.104 81 D HA -0.199 4.443 4.640 0.003 0.000 0.194 81 D C 2.233 178.575 176.300 0.069 0.000 0.994 81 D CA 2.259 56.338 54.000 0.131 0.000 0.830 81 D CB -0.966 39.871 40.800 0.062 0.000 0.959 81 D HN 0.143 nan 8.370 nan 0.000 0.452 82 S N 0.453 116.146 115.700 -0.011 0.000 2.406 82 S HA 0.030 4.502 4.470 0.003 0.000 0.228 82 S C 2.131 176.725 174.600 -0.010 0.000 1.020 82 S CA 0.888 59.055 58.200 -0.054 0.000 0.965 82 S CB -0.270 62.837 63.200 -0.154 0.000 0.798 82 S HN 0.287 nan 8.310 nan 0.000 0.488 83 A N 2.100 124.940 122.820 0.033 0.000 1.930 83 A HA 0.371 4.692 4.320 0.003 0.000 0.217 83 A C 2.474 180.165 177.584 0.178 0.000 1.175 83 A CA 1.438 53.556 52.037 0.134 0.000 0.627 83 A CB -1.327 17.842 19.000 0.281 0.000 0.815 83 A HN 0.709 nan 8.150 nan 0.000 0.443 84 A N 0.013 122.954 122.820 0.201 0.000 1.902 84 A HA -0.175 4.147 4.320 0.003 0.000 0.217 84 A C 2.187 179.807 177.584 0.060 0.000 1.181 84 A CA 1.865 53.980 52.037 0.131 0.000 0.623 84 A CB -0.431 18.650 19.000 0.134 0.000 0.818 84 A HN 0.468 nan 8.150 nan 0.000 0.443 85 R N -1.110 119.422 120.500 0.054 0.000 2.083 85 R HA -0.110 4.232 4.340 0.003 0.000 0.237 85 R C 2.322 178.624 176.300 0.003 0.000 1.137 85 R CA 1.819 57.935 56.100 0.026 0.000 0.951 85 R CB -0.518 29.793 30.300 0.018 0.000 0.851 85 R HN 0.694 nan 8.270 nan 0.000 0.434 86 M N 0.059 119.667 119.600 0.014 0.000 2.080 86 M HA -0.204 4.277 4.480 0.003 0.000 0.260 86 M C 1.768 178.067 176.300 -0.002 0.000 1.068 86 M CA 1.783 57.090 55.300 0.011 0.000 1.109 86 M CB 0.007 32.626 32.600 0.031 0.000 1.342 86 M HN 0.074 nan 8.290 nan 0.000 0.405 87 V N 0.692 120.613 119.914 0.011 0.000 2.307 87 V HA -0.234 3.888 4.120 0.003 0.000 0.245 87 V C 2.661 178.653 176.094 -0.171 0.000 1.045 87 V CA 1.881 64.164 62.300 -0.029 0.000 1.024 87 V CB -1.417 30.421 31.823 0.025 0.000 0.651 87 V HN 0.654 nan 8.190 nan 0.000 0.449 88 A N 0.030 122.718 122.820 -0.221 0.000 1.978 88 A HA -0.138 4.184 4.320 0.003 0.000 0.220 88 A C 2.398 179.795 177.584 -0.311 0.000 1.170 88 A CA 2.036 53.805 52.037 -0.447 0.000 0.636 88 A CB -0.705 18.183 19.000 -0.186 0.000 0.810 88 A HN 0.586 nan 8.150 nan 0.000 0.448 89 A N -0.510 122.228 122.820 -0.137 0.000 1.972 89 A HA -0.124 4.198 4.320 0.003 0.000 0.219 89 A C 1.940 179.473 177.584 -0.085 0.000 1.169 89 A CA 1.649 53.640 52.037 -0.076 0.000 0.635 89 A CB -0.306 18.675 19.000 -0.032 0.000 0.810 89 A HN 0.468 nan 8.150 nan 0.000 0.446 90 E N 0.181 120.319 120.200 -0.103 0.000 2.072 90 E HA -0.068 4.283 4.350 0.003 0.000 0.190 90 E C 2.096 178.630 176.600 -0.110 0.000 0.982 90 E CA 0.833 57.187 56.400 -0.077 0.000 0.803 90 E CB -0.475 29.196 29.700 -0.048 0.000 0.755 90 E HN 0.687 nan 8.360 nan 0.000 0.453 91 L N 0.886 121.962 121.223 -0.244 0.000 2.046 91 L HA -0.159 4.183 4.340 0.003 0.000 0.208 91 L C 2.419 179.180 176.870 -0.183 0.000 1.077 91 L CA 1.221 55.882 54.840 -0.299 0.000 0.747 91 L CB -0.507 41.107 42.059 -0.742 0.000 0.896 91 L HN 0.090 nan 8.230 nan 0.000 0.432 92 E N 0.196 120.243 120.200 -0.254 0.000 2.171 92 E HA -0.239 4.113 4.350 0.003 0.000 0.197 92 E C 1.036 177.668 176.600 0.053 0.000 0.997 92 E CA 1.311 57.603 56.400 -0.181 0.000 0.810 92 E CB -0.045 29.613 29.700 -0.070 0.000 0.738 92 E HN 0.444 nan 8.360 nan 0.000 0.467 93 D N -1.044 119.377 120.400 0.034 0.000 2.336 93 D HA 0.063 4.705 4.640 0.003 0.000 0.229 93 D C 0.772 177.126 176.300 0.090 0.000 1.061 93 D CA 0.690 54.730 54.000 0.067 0.000 0.875 93 D CB 0.408 41.227 40.800 0.031 0.000 0.904 93 D HN 0.294 nan 8.370 nan 0.000 0.525 94 G N 1.120 109.997 108.800 0.129 0.000 2.147 94 G HA2 -0.340 3.621 3.960 0.003 0.000 0.244 94 G HA3 -0.340 3.621 3.960 0.003 0.000 0.244 94 G C 0.299 175.245 174.900 0.077 0.000 1.005 94 G CA -0.349 44.829 45.100 0.130 0.000 0.713 94 G HN 0.309 nan 8.290 nan 0.000 0.515 95 R N 0.642 121.169 120.500 0.046 0.000 2.255 95 R HA 0.358 4.699 4.340 0.003 0.000 0.326 95 R C -0.634 175.679 176.300 0.022 0.000 0.986 95 R CA -0.903 55.214 56.100 0.029 0.000 0.847 95 R CB 0.721 31.030 30.300 0.015 0.000 1.111 95 R HN 0.145 nan 8.270 nan 0.000 0.452 96 D N 1.940 122.361 120.400 0.035 0.000 2.455 96 D HA 0.045 4.686 4.640 0.003 0.000 0.241 96 D C -0.364 175.956 176.300 0.035 0.000 1.138 96 D CA 0.399 54.422 54.000 0.038 0.000 0.877 96 D CB 1.122 41.948 40.800 0.043 0.000 1.187 96 D HN 0.045 nan 8.370 nan 0.000 0.451 97 V N 1.641 121.583 119.914 0.045 0.000 2.444 97 V HA 0.526 4.647 4.120 0.003 0.000 0.294 97 V C 0.084 176.241 176.094 0.105 0.000 1.022 97 V CA -1.006 61.335 62.300 0.069 0.000 0.850 97 V CB 1.645 33.510 31.823 0.070 0.000 0.992 97 V HN 0.653 nan 8.190 nan 0.000 0.426 98 A N 5.127 128.003 122.820 0.093 0.000 2.279 98 A HA 0.632 4.953 4.320 0.003 0.000 0.306 98 A C -0.724 176.953 177.584 0.154 0.000 1.300 98 A CA -0.245 51.851 52.037 0.097 0.000 0.925 98 A CB -0.078 18.944 19.000 0.036 0.000 1.152 98 A HN 0.767 nan 8.150 nan 0.000 0.544 99 F N 5.677 125.664 119.950 0.061 0.000 2.404 99 F HA 0.463 4.992 4.527 0.003 0.000 0.359 99 F C 0.391 176.202 175.800 0.018 0.000 1.134 99 F CA -1.077 56.986 58.000 0.104 0.000 1.160 99 F CB 0.305 39.464 39.000 0.264 0.000 1.186 99 F HN 0.576 nan 8.300 nan 0.000 0.526 100 I N 3.876 124.254 120.570 -0.320 0.000 2.472 100 I HA 0.592 4.764 4.170 0.003 0.000 0.290 100 I C -0.381 175.506 176.117 -0.383 0.000 1.016 100 I CA -0.290 60.853 61.300 -0.261 0.000 1.348 100 I CB 1.402 39.300 38.000 -0.170 0.000 1.417 100 I HN 0.598 nan 8.210 nan 0.000 0.521 101 T N 3.822 118.264 114.554 -0.187 0.000 2.952 101 T HA 0.454 4.806 4.350 0.003 0.000 0.305 101 T C -0.619 174.051 174.700 -0.051 0.000 1.064 101 T CA -0.844 61.196 62.100 -0.099 0.000 1.008 101 T CB 1.639 70.533 68.868 0.045 0.000 1.078 101 T HN 0.724 nan 8.240 nan 0.000 0.459 102 L N 4.151 125.363 121.223 -0.019 0.000 2.525 102 L HA 0.502 4.843 4.340 0.003 0.000 0.278 102 L C 1.273 178.140 176.870 -0.006 0.000 1.218 102 L CA 2.377 57.212 54.840 -0.009 0.000 0.878 102 L CB -0.581 41.489 42.059 0.018 0.000 1.127 102 L HN 1.438 nan 8.230 nan 0.000 0.492 103 G N 4.121 112.904 108.800 -0.028 0.000 2.543 103 G HA2 -0.366 3.596 3.960 0.003 0.000 0.286 103 G HA3 -0.366 3.596 3.960 0.003 0.000 0.286 103 G C -0.400 174.470 174.900 -0.049 0.000 1.153 103 G CA 0.422 45.497 45.100 -0.042 0.000 0.968 103 G HN 1.024 nan 8.290 nan 0.000 0.544 104 D N 1.325 121.701 120.400 -0.041 0.000 2.248 104 D HA 0.636 5.278 4.640 0.003 0.000 0.246 104 D C -0.902 175.385 176.300 -0.021 0.000 1.027 104 D CA -1.455 52.516 54.000 -0.047 0.000 0.853 104 D CB 2.076 42.840 40.800 -0.060 0.000 1.243 104 D HN 0.145 nan 8.370 nan 0.000 0.462 105 P HA -0.036 nan 4.420 nan 0.000 0.241 105 P C 0.599 177.909 177.300 0.017 0.000 1.191 105 P CA 0.445 63.528 63.100 -0.029 0.000 0.771 105 P CB 0.169 31.751 31.700 -0.197 0.000 0.929 106 S N -1.307 114.388 115.700 -0.009 0.000 2.535 106 S HA 0.127 4.598 4.470 0.003 0.000 0.214 106 S C 0.853 175.417 174.600 -0.060 0.000 0.980 106 S CA -0.206 57.983 58.200 -0.018 0.000 0.907 106 S CB -0.343 62.845 63.200 -0.021 0.000 0.790 106 S HN -0.100 nan 8.310 nan 0.000 0.510 107 I N 2.666 123.217 120.570 -0.031 0.000 2.405 107 I HA 0.345 4.516 4.170 0.003 0.000 0.280 107 I C -0.735 175.405 176.117 0.038 0.000 1.027 107 I CA -0.879 60.389 61.300 -0.054 0.000 1.161 107 I CB -0.541 37.526 38.000 0.112 0.000 1.300 107 I HN 0.169 nan 8.210 nan 0.000 0.463 108 Y N 2.094 122.434 120.300 0.066 0.000 3.054 108 Y HA -0.273 4.278 4.550 0.002 0.000 0.210 108 Y C 1.095 177.042 175.900 0.078 0.000 1.212 108 Y CA 0.793 58.936 58.100 0.071 0.000 1.118 108 Y CB -1.640 36.876 38.460 0.094 0.000 1.292 108 Y HN 0.645 nan 8.280 nan 0.000 0.533 109 S N -1.891 113.878 115.700 0.116 0.000 2.690 109 S HA 0.516 4.987 4.470 0.003 0.000 0.291 109 S C 1.147 175.775 174.600 0.047 0.000 1.138 109 S CA -0.054 58.226 58.200 0.135 0.000 1.013 109 S CB 2.014 65.299 63.200 0.140 0.000 1.053 109 S HN 0.225 nan 8.310 nan 0.000 0.539 110 T N 2.083 116.736 114.554 0.164 0.000 3.081 110 T HA 0.082 4.433 4.350 0.003 0.000 0.255 110 T C 1.131 175.648 174.700 -0.305 0.000 1.113 110 T CA 0.331 62.461 62.100 0.050 0.000 1.082 110 T CB -0.619 68.520 68.868 0.452 0.000 0.939 110 T HN 0.588 nan 8.240 nan 0.000 0.506 111 F N 2.995 122.831 119.950 -0.190 0.000 2.115 111 F HA -0.248 4.281 4.527 0.003 0.000 0.300 111 F C 2.522 177.967 175.800 -0.593 0.000 1.092 111 F CA 1.791 59.528 58.000 -0.438 0.000 1.245 111 F CB -0.635 38.303 39.000 -0.103 0.000 0.995 111 F HN 0.248 nan 8.300 nan 0.000 0.481 112 S N -0.899 114.366 115.700 -0.725 0.000 2.399 112 S HA -0.260 4.211 4.470 0.003 0.000 0.231 112 S C 1.999 176.136 174.600 -0.771 0.000 1.022 112 S CA 1.380 59.128 58.200 -0.754 0.000 0.983 112 S CB -1.483 61.376 63.200 -0.568 0.000 0.803 112 S HN 0.617 nan 8.310 nan 0.000 0.480 113 Y N 0.755 120.626 120.300 -0.716 0.000 2.200 113 Y HA 0.076 4.628 4.550 0.003 0.000 0.290 113 Y C 2.504 177.947 175.900 -0.763 0.000 1.137 113 Y CA 0.513 58.115 58.100 -0.829 0.000 1.163 113 Y CB -0.385 37.235 38.460 -1.401 0.000 0.988 113 Y HN 0.278 nan 8.280 nan 0.000 0.518 114 L N 0.494 121.223 121.223 -0.822 0.000 2.044 114 L HA -0.185 4.156 4.340 0.003 0.000 0.205 114 L C 2.497 179.059 176.870 -0.514 0.000 1.075 114 L CA 1.655 56.184 54.840 -0.519 0.000 0.747 114 L CB -0.888 40.817 42.059 -0.590 0.000 0.903 114 L HN 0.236 nan 8.230 nan 0.000 0.435 115 Q N -0.803 118.479 119.800 -0.864 0.000 2.045 115 Q HA -0.331 4.011 4.340 0.003 0.000 0.206 115 Q C 2.253 178.039 176.000 -0.356 0.000 0.991 115 Q CA 2.484 57.841 55.803 -0.743 0.000 0.851 115 Q CB -0.137 27.937 28.738 -1.108 0.000 0.911 115 Q HN 0.604 nan 8.270 nan 0.000 0.418 116 Q N -0.113 119.500 119.800 -0.312 0.000 2.096 116 Q HA -0.173 4.169 4.340 0.003 0.000 0.204 116 Q C 2.131 178.077 176.000 -0.090 0.000 0.982 116 Q CA 1.959 57.665 55.803 -0.161 0.000 0.850 116 Q CB -0.018 28.643 28.738 -0.127 0.000 0.901 116 Q HN 0.289 nan 8.270 nan 0.000 0.422 117 R N -0.377 120.072 120.500 -0.085 0.000 2.066 117 R HA -0.083 4.258 4.340 0.003 0.000 0.232 117 R C 2.082 178.399 176.300 0.028 0.000 1.131 117 R CA 1.116 57.211 56.100 -0.008 0.000 0.955 117 R CB -0.233 30.084 30.300 0.029 0.000 0.851 117 R HN 0.219 nan 8.270 nan 0.000 0.432 118 I N 1.342 121.913 120.570 0.003 0.000 2.226 118 I HA -0.215 3.957 4.170 0.003 0.000 0.245 118 I C 1.949 178.164 176.117 0.163 0.000 1.100 118 I CA 1.571 62.929 61.300 0.097 0.000 1.374 118 I CB -0.935 37.073 38.000 0.014 0.000 1.057 118 I HN 0.269 nan 8.210 nan 0.000 0.413 119 E N 0.462 120.693 120.200 0.052 0.000 2.106 119 E HA -0.215 4.136 4.350 0.003 0.000 0.192 119 E C 1.601 178.217 176.600 0.026 0.000 0.984 119 E CA 1.040 57.466 56.400 0.042 0.000 0.806 119 E CB -0.013 29.683 29.700 -0.006 0.000 0.750 119 E HN 0.438 nan 8.360 nan 0.000 0.458 120 D N 0.349 120.760 120.400 0.020 0.000 2.178 120 D HA -0.105 4.536 4.640 0.003 0.000 0.202 120 D C 1.579 177.889 176.300 0.016 0.000 0.974 120 D CA 1.025 55.032 54.000 0.012 0.000 0.841 120 D CB -0.015 40.791 40.800 0.010 0.000 0.953 120 D HN 0.211 nan 8.370 nan 0.000 0.478 121 M N -0.992 118.645 119.600 0.061 0.000 2.618 121 M HA 0.165 4.647 4.480 0.003 0.000 0.240 121 M C 1.069 177.271 176.300 -0.163 0.000 1.123 121 M CA 0.540 55.872 55.300 0.053 0.000 1.060 121 M CB 0.602 33.352 32.600 0.250 0.000 1.535 121 M HN 0.066 nan 8.290 nan 0.000 0.507 122 G N 0.630 109.342 108.800 -0.146 0.000 2.141 122 G HA2 -0.228 3.734 3.960 0.003 0.000 0.231 122 G HA3 -0.228 3.734 3.960 0.003 0.000 0.231 122 G C -0.188 174.492 174.900 -0.367 0.000 0.984 122 G CA -0.535 44.404 45.100 -0.269 0.000 0.660 122 G HN 0.393 nan 8.290 nan 0.000 0.525 123 F N 0.615 120.587 119.950 0.035 0.000 2.440 123 F HA 0.671 5.200 4.527 0.002 0.000 0.328 123 F C 0.926 176.751 175.800 0.042 0.000 1.070 123 F CA -1.034 56.996 58.000 0.050 0.000 1.011 123 F CB 0.953 39.971 39.000 0.030 0.000 1.226 123 F HN -0.267 nan 8.300 nan 0.000 0.491 124 K N 0.921 121.475 120.400 0.256 0.000 2.185 124 K HA 0.442 4.763 4.320 0.003 0.000 0.271 124 K C -0.482 176.211 176.600 0.156 0.000 1.013 124 K CA -0.126 56.256 56.287 0.159 0.000 0.943 124 K CB 1.457 34.034 32.500 0.129 0.000 0.998 124 K HN 0.626 nan 8.250 nan 0.000 0.468 125 T N 2.035 116.664 114.554 0.126 0.000 2.893 125 T HA 0.382 4.733 4.350 0.003 0.000 0.293 125 T C -1.005 173.778 174.700 0.139 0.000 1.027 125 T CA -0.629 61.561 62.100 0.151 0.000 0.988 125 T CB 1.770 70.717 68.868 0.131 0.000 1.043 125 T HN 0.444 nan 8.240 nan 0.000 0.461 126 E N 1.642 121.933 120.200 0.151 0.000 2.416 126 E HA 0.644 4.995 4.350 0.003 0.000 0.273 126 E C -1.185 175.433 176.600 0.030 0.000 0.935 126 E CA -0.807 55.644 56.400 0.085 0.000 0.784 126 E CB 2.490 32.219 29.700 0.049 0.000 1.301 126 E HN 0.421 nan 8.360 nan 0.000 0.454 127 M N 1.347 120.931 119.600 -0.026 0.000 2.393 127 M HA 0.432 4.913 4.480 0.003 0.000 0.299 127 M C -1.354 174.888 176.300 -0.097 0.000 1.103 127 M CA -0.910 54.312 55.300 -0.130 0.000 0.910 127 M CB 2.421 34.959 32.600 -0.102 0.000 1.659 127 M HN 0.129 nan 8.290 nan 0.000 0.445 128 V N 4.321 124.157 119.914 -0.129 0.000 2.350 128 V HA 0.453 4.575 4.120 0.003 0.000 0.285 128 V C -2.090 173.947 176.094 -0.095 0.000 1.014 128 V CA -1.506 60.741 62.300 -0.088 0.000 0.831 128 V CB 1.320 33.097 31.823 -0.076 0.000 1.000 128 V HN 0.636 nan 8.190 nan 0.000 0.433 129 P HA 0.368 nan 4.420 nan 0.000 0.272 129 P C -0.050 177.209 177.300 -0.069 0.000 1.230 129 P CA 0.202 63.261 63.100 -0.069 0.000 0.788 129 P CB 1.479 33.148 31.700 -0.053 0.000 0.949 130 G N -0.317 108.439 108.800 -0.073 0.000 2.733 130 G HA2 0.443 4.404 3.960 0.003 0.000 0.288 130 G HA3 0.443 4.404 3.960 0.003 0.000 0.288 130 G C -1.108 173.739 174.900 -0.090 0.000 1.373 130 G CA -0.717 44.338 45.100 -0.075 0.000 0.895 130 G HN 0.312 nan 8.290 nan 0.000 0.479 131 V N 0.979 120.838 119.914 -0.092 0.000 2.450 131 V HA 0.246 4.367 4.120 0.003 0.000 0.281 131 V C 1.183 177.190 176.094 -0.145 0.000 1.019 131 V CA 0.154 62.383 62.300 -0.118 0.000 1.062 131 V CB 0.725 32.489 31.823 -0.098 0.000 0.979 131 V HN 0.745 nan 8.190 nan 0.000 0.477 132 T N 3.647 118.065 114.554 -0.228 0.000 2.904 132 T HA 0.147 4.499 4.350 0.003 0.000 0.290 132 T C 1.463 175.988 174.700 -0.291 0.000 1.018 132 T CA 0.155 62.089 62.100 -0.277 0.000 1.075 132 T CB 1.130 69.734 68.868 -0.441 0.000 0.986 132 T HN 1.008 nan 8.240 nan 0.000 0.523 133 S N 3.812 119.417 115.700 -0.158 0.000 2.399 133 S HA -0.136 4.335 4.470 0.003 0.000 0.231 133 S C 1.848 176.417 174.600 -0.051 0.000 1.022 133 S CA 1.628 59.780 58.200 -0.080 0.000 0.983 133 S CB -0.874 62.316 63.200 -0.018 0.000 0.803 133 S HN 0.851 nan 8.310 nan 0.000 0.480 134 F N 3.221 123.171 119.950 0.000 0.000 2.234 134 F HA 0.078 4.607 4.527 0.003 0.000 0.299 134 F C 2.535 178.330 175.800 -0.008 0.000 1.087 134 F CA 1.123 59.121 58.000 -0.003 0.000 1.340 134 F CB -1.665 37.345 39.000 0.017 0.000 1.031 134 F HN 0.335 nan 8.300 nan 0.000 0.500 135 T N -1.760 112.615 114.554 -0.298 0.000 2.942 135 T HA 0.219 4.571 4.350 0.003 0.000 0.265 135 T C 2.068 176.714 174.700 -0.090 0.000 1.062 135 T CA 0.665 62.682 62.100 -0.138 0.000 1.139 135 T CB -0.780 67.948 68.868 -0.234 0.000 0.883 135 T HN 0.361 nan 8.240 nan 0.000 0.468 136 A N 0.769 123.519 122.820 -0.117 0.000 1.933 136 A HA 0.003 4.325 4.320 0.003 0.000 0.218 136 A C 2.727 180.288 177.584 -0.038 0.000 1.175 136 A CA 1.397 53.390 52.037 -0.073 0.000 0.628 136 A CB -1.451 17.502 19.000 -0.078 0.000 0.814 136 A HN 0.699 nan 8.150 nan 0.000 0.444 137 C N -1.010 118.278 119.300 -0.019 0.000 2.429 137 C HA 0.028 4.489 4.460 0.003 0.000 0.277 137 C C 3.322 178.312 174.990 -0.001 0.000 1.262 137 C CA 0.816 59.832 59.018 -0.004 0.000 1.733 137 C CB -1.361 26.389 27.740 0.017 0.000 2.010 137 C HN 0.707 nan 8.230 nan 0.000 0.483 138 A N 0.567 123.398 122.820 0.019 0.000 1.902 138 A HA 0.025 4.347 4.320 0.003 0.000 0.217 138 A C 2.370 179.953 177.584 -0.003 0.000 1.181 138 A CA 2.197 54.243 52.037 0.016 0.000 0.623 138 A CB -0.943 18.084 19.000 0.045 0.000 0.818 138 A HN 0.586 nan 8.150 nan 0.000 0.443 139 A N -0.281 122.532 122.820 -0.010 0.000 1.902 139 A HA -0.128 4.193 4.320 0.003 0.000 0.217 139 A C 2.485 180.058 177.584 -0.018 0.000 1.181 139 A CA 2.688 54.715 52.037 -0.017 0.000 0.623 139 A CB -1.469 17.516 19.000 -0.025 0.000 0.818 139 A HN 0.833 nan 8.150 nan 0.000 0.443 140 T N -2.375 112.167 114.554 -0.020 0.000 2.867 140 T HA 0.104 4.455 4.350 0.003 0.000 0.268 140 T C 1.777 176.465 174.700 -0.020 0.000 1.057 140 T CA 1.549 63.637 62.100 -0.021 0.000 1.136 140 T CB -0.481 68.374 68.868 -0.023 0.000 0.874 140 T HN 0.592 nan 8.240 nan 0.000 0.466 141 A N 0.937 123.745 122.820 -0.021 0.000 2.209 141 A HA 0.506 4.827 4.320 0.003 0.000 0.212 141 A C 2.112 179.684 177.584 -0.020 0.000 1.158 141 A CA 0.812 52.835 52.037 -0.024 0.000 0.742 141 A CB -1.339 17.644 19.000 -0.030 0.000 0.790 141 A HN 1.510 nan 8.150 nan 0.000 0.472 142 G N -0.761 108.029 108.800 -0.016 0.000 2.198 142 G HA2 -0.275 3.686 3.960 0.003 0.000 0.260 142 G HA3 -0.275 3.686 3.960 0.003 0.000 0.260 142 G C 0.150 175.043 174.900 -0.012 0.000 1.025 142 G CA 0.534 45.626 45.100 -0.013 0.000 0.769 142 G HN 0.682 nan 8.290 nan 0.000 0.507 143 R N -0.554 119.939 120.500 -0.011 0.000 2.637 143 R HA 0.627 4.968 4.340 0.003 0.000 0.291 143 R C -0.167 176.134 176.300 0.002 0.000 0.963 143 R CA -0.583 55.511 56.100 -0.009 0.000 0.901 143 R CB 1.591 31.880 30.300 -0.019 0.000 1.160 143 R HN 0.119 nan 8.270 nan 0.000 0.457 144 T N 1.406 115.963 114.554 0.005 0.000 2.899 144 T HA 0.286 4.638 4.350 0.003 0.000 0.284 144 T C 1.235 175.950 174.700 0.025 0.000 1.004 144 T CA -0.324 61.786 62.100 0.016 0.000 1.043 144 T CB 0.827 69.703 68.868 0.013 0.000 1.013 144 T HN 0.408 nan 8.240 nan 0.000 0.518 145 L N 2.559 123.808 121.223 0.044 0.000 2.189 145 L HA 0.307 4.649 4.340 0.003 0.000 0.199 145 L C 0.171 177.069 176.870 0.048 0.000 1.074 145 L CA 0.243 55.115 54.840 0.054 0.000 0.783 145 L CB 0.369 42.486 42.059 0.097 0.000 0.955 145 L HN 0.471 nan 8.230 nan 0.000 0.460 146 V N -3.747 116.197 119.914 0.051 0.000 2.888 146 V HA 0.624 4.746 4.120 0.003 0.000 0.309 146 V C -1.174 174.942 176.094 0.038 0.000 1.114 146 V CA -0.804 61.524 62.300 0.046 0.000 0.940 146 V CB 2.247 34.100 31.823 0.050 0.000 1.021 146 V HN -0.050 nan 8.190 nan 0.000 0.426 147 E N 1.231 121.451 120.200 0.032 0.000 2.410 147 E HA 0.749 5.100 4.350 0.003 0.000 0.269 147 E C 0.584 177.198 176.600 0.024 0.000 0.937 147 E CA 0.102 56.518 56.400 0.026 0.000 0.793 147 E CB 2.019 31.732 29.700 0.022 0.000 1.314 147 E HN 1.518 nan 8.360 nan 0.000 0.447 148 G N 2.020 110.832 108.800 0.020 0.000 2.622 148 G HA2 -0.325 3.637 3.960 0.003 0.000 0.307 148 G HA3 -0.325 3.637 3.960 0.003 0.000 0.307 148 G C 0.183 175.093 174.900 0.017 0.000 1.226 148 G CA 0.651 45.761 45.100 0.017 0.000 0.997 148 G HN 0.576 nan 8.290 nan 0.000 0.551 149 D N 2.431 122.841 120.400 0.016 0.000 2.342 149 D HA 0.239 4.880 4.640 0.003 0.000 0.221 149 D C 0.954 177.264 176.300 0.017 0.000 1.101 149 D CA 0.331 54.339 54.000 0.014 0.000 0.837 149 D CB 0.087 40.893 40.800 0.010 0.000 0.938 149 D HN 0.607 nan 8.370 nan 0.000 0.508 150 E N 0.340 120.555 120.200 0.024 0.000 2.398 150 E HA 0.233 4.585 4.350 0.003 0.000 0.263 150 E C 0.169 176.788 176.600 0.031 0.000 1.046 150 E CA 0.180 56.599 56.400 0.032 0.000 0.908 150 E CB 1.461 31.187 29.700 0.043 0.000 0.963 150 E HN 0.094 nan 8.360 nan 0.000 0.431 151 I N 2.798 123.388 120.570 0.033 0.000 2.404 151 I HA 0.194 4.366 4.170 0.003 0.000 0.293 151 I C -0.854 175.286 176.117 0.040 0.000 0.992 151 I CA -0.937 60.380 61.300 0.028 0.000 1.149 151 I CB 1.194 39.203 38.000 0.014 0.000 1.315 151 I HN 0.270 nan 8.210 nan 0.000 0.446 152 L N 7.531 128.774 121.223 0.032 0.000 2.295 152 L HA 0.555 4.897 4.340 0.003 0.000 0.285 152 L C -1.209 175.666 176.870 0.008 0.000 1.035 152 L CA -0.330 54.524 54.840 0.023 0.000 0.806 152 L CB 1.431 43.498 42.059 0.013 0.000 1.214 152 L HN 0.474 nan 8.230 nan 0.000 0.426 153 L N 5.836 127.071 121.223 0.020 0.000 2.322 153 L HA 0.664 5.006 4.340 0.003 0.000 0.281 153 L C -1.081 175.776 176.870 -0.022 0.000 1.014 153 L CA -0.231 54.626 54.840 0.028 0.000 0.815 153 L CB 1.843 43.959 42.059 0.095 0.000 1.247 153 L HN 0.425 nan 8.230 nan 0.000 0.421 154 V N 5.782 125.666 119.914 -0.051 0.000 2.409 154 V HA 0.584 4.705 4.120 0.003 0.000 0.291 154 V C -0.519 175.587 176.094 0.020 0.000 1.020 154 V CA -0.629 61.608 62.300 -0.105 0.000 0.848 154 V CB 1.739 33.425 31.823 -0.228 0.000 0.990 154 V HN 0.600 nan 8.190 nan 0.000 0.430 155 V N 4.106 124.008 119.914 -0.019 0.000 2.604 155 V HA 0.655 4.776 4.120 0.003 0.000 0.305 155 V C -1.984 173.996 176.094 -0.190 0.000 1.043 155 V CA -1.794 60.477 62.300 -0.047 0.000 0.888 155 V CB 2.160 33.950 31.823 -0.054 0.000 0.995 155 V HN 0.578 nan 8.190 nan 0.000 0.429 156 P HA 0.112 nan 4.420 nan 0.000 0.230 156 P C 0.062 177.114 177.300 -0.414 0.000 1.168 156 P CA 0.583 63.430 63.100 -0.422 0.000 0.793 156 P CB 0.285 31.712 31.700 -0.455 0.000 0.851 157 R N -1.236 118.974 120.500 -0.483 0.000 2.716 157 R HA 0.551 4.893 4.340 0.003 0.000 0.271 157 R C -1.047 174.935 176.300 -0.530 0.000 1.028 157 R CA -1.121 54.444 56.100 -0.893 0.000 0.883 157 R CB 0.941 30.813 30.300 -0.712 0.000 1.250 157 R HN -0.235 nan 8.270 nan 0.000 0.465 158 V N -0.188 119.434 119.914 -0.486 0.000 2.304 158 V HA 0.470 4.591 4.120 0.003 0.000 0.269 158 V C -0.853 175.183 176.094 -0.097 0.000 1.036 158 V CA -0.432 61.662 62.300 -0.343 0.000 0.840 158 V CB -0.009 31.527 31.823 -0.478 0.000 1.036 158 V HN 0.878 nan 8.190 nan 0.000 0.466 159 D N 2.455 122.853 120.400 -0.004 0.000 2.627 159 D HA 0.361 5.003 4.640 0.003 0.000 0.259 159 D C 0.651 177.020 176.300 0.115 0.000 1.164 159 D CA -0.603 53.426 54.000 0.049 0.000 1.087 159 D CB 0.581 41.394 40.800 0.023 0.000 1.217 159 D HN 0.227 nan 8.370 nan 0.000 0.630 160 D N -0.731 119.716 120.400 0.079 0.000 2.149 160 D HA -0.134 4.508 4.640 0.003 0.000 0.198 160 D C 1.916 178.260 176.300 0.074 0.000 0.990 160 D CA 0.998 55.041 54.000 0.070 0.000 0.839 160 D CB -0.028 40.798 40.800 0.042 0.000 0.948 160 D HN 0.357 nan 8.370 nan 0.000 0.460 161 R N -0.068 120.481 120.500 0.080 0.000 2.083 161 R HA -0.148 4.193 4.340 0.003 0.000 0.237 161 R C 2.339 178.698 176.300 0.097 0.000 1.137 161 R CA 0.908 57.052 56.100 0.073 0.000 0.951 161 R CB -0.698 29.645 30.300 0.071 0.000 0.851 161 R HN 0.189 nan 8.270 nan 0.000 0.434 162 F N 2.616 122.567 119.950 0.002 0.000 2.063 162 F HA -0.256 4.272 4.527 0.002 0.000 0.298 162 F C 2.019 177.827 175.800 0.014 0.000 1.109 162 F CA 1.792 59.799 58.000 0.011 0.000 1.212 162 F CB -0.197 38.811 39.000 0.013 0.000 0.973 162 F HN 0.019 nan 8.300 nan 0.000 0.480 163 E N 0.284 120.469 120.200 -0.025 0.000 2.051 163 E HA -0.271 4.081 4.350 0.003 0.000 0.192 163 E C 2.230 178.739 176.600 -0.152 0.000 0.991 163 E CA 1.644 57.967 56.400 -0.129 0.000 0.799 163 E CB -0.443 29.265 29.700 0.013 0.000 0.748 163 E HN 0.592 nan 8.360 nan 0.000 0.449 164 R N 0.731 121.183 120.500 -0.079 0.000 2.148 164 R HA -0.013 4.329 4.340 0.003 0.000 0.223 164 R C 1.953 178.192 176.300 -0.101 0.000 1.088 164 R CA 0.941 56.997 56.100 -0.074 0.000 0.985 164 R CB -0.276 30.003 30.300 -0.035 0.000 0.880 164 R HN -0.027 nan 8.270 nan 0.000 0.451 165 V N 0.985 120.827 119.914 -0.119 0.000 3.354 165 V HA -0.054 4.068 4.120 0.003 0.000 0.258 165 V C 1.969 177.951 176.094 -0.187 0.000 1.159 165 V CA 0.412 62.643 62.300 -0.116 0.000 1.125 165 V CB 0.102 31.891 31.823 -0.057 0.000 0.774 165 V HN 0.190 nan 8.190 nan 0.000 0.464 166 L N 1.681 122.720 121.223 -0.307 0.000 2.012 166 L HA -0.186 4.156 4.340 0.003 0.000 0.210 166 L C 2.760 179.398 176.870 -0.387 0.000 1.073 166 L CA 2.217 56.819 54.840 -0.396 0.000 0.748 166 L CB -0.681 41.047 42.059 -0.552 0.000 0.891 166 L HN 0.444 nan 8.230 nan 0.000 0.431 167 R N -1.438 118.863 120.500 -0.333 0.000 2.293 167 R HA -0.104 4.238 4.340 0.003 0.000 0.219 167 R C 0.626 176.779 176.300 -0.244 0.000 1.091 167 R CA 1.434 57.339 56.100 -0.326 0.000 1.004 167 R CB -0.652 29.512 30.300 -0.227 0.000 0.865 167 R HN 0.353 nan 8.270 nan 0.000 0.469 168 D N 1.366 121.654 120.400 -0.187 0.000 2.349 168 D HA 0.065 4.706 4.640 0.003 0.000 0.214 168 D C 0.416 176.660 176.300 -0.093 0.000 1.063 168 D CA 0.304 54.232 54.000 -0.119 0.000 0.847 168 D CB 0.986 41.735 40.800 -0.086 0.000 0.933 168 D HN 0.206 nan 8.370 nan 0.000 0.513 169 V N -2.455 117.390 119.914 -0.116 0.000 2.960 169 V HA 0.466 4.588 4.120 0.003 0.000 0.315 169 V C 0.171 176.265 176.094 -0.001 0.000 1.087 169 V CA -0.683 61.596 62.300 -0.036 0.000 0.982 169 V CB 2.822 34.650 31.823 0.009 0.000 1.039 169 V HN -0.245 nan 8.190 nan 0.000 0.437 170 D N 1.492 121.949 120.400 0.096 0.000 2.423 170 D HA 0.452 5.094 4.640 0.003 0.000 0.208 170 D C 0.545 177.037 176.300 0.320 0.000 1.068 170 D CA 1.182 55.297 54.000 0.193 0.000 0.860 170 D CB 1.631 42.498 40.800 0.111 0.000 0.992 170 D HN 0.938 nan 8.370 nan 0.000 0.504 171 A N 0.762 123.720 122.820 0.231 0.000 2.549 171 A HA 0.601 4.923 4.320 0.003 0.000 0.297 171 A C -0.873 176.799 177.584 0.147 0.000 1.061 171 A CA -0.674 51.457 52.037 0.156 0.000 0.690 171 A CB 1.637 20.680 19.000 0.073 0.000 1.287 171 A HN 0.292 nan 8.150 nan 0.000 0.402 172 C N 0.169 119.538 119.300 0.115 0.000 2.783 172 C HA 0.842 5.304 4.460 0.003 0.000 0.312 172 C C -0.817 174.189 174.990 0.027 0.000 1.182 172 C CA -0.769 58.319 59.018 0.116 0.000 1.432 172 C CB 0.550 28.470 27.740 0.299 0.000 1.933 172 C HN 0.797 nan 8.230 nan 0.000 0.473 173 V N 3.469 123.357 119.914 -0.044 0.000 2.370 173 V HA 0.459 4.580 4.120 0.003 0.000 0.279 173 V C -0.009 176.039 176.094 -0.075 0.000 1.029 173 V CA -0.143 62.100 62.300 -0.095 0.000 0.870 173 V CB 1.289 32.955 31.823 -0.261 0.000 0.984 173 V HN 0.803 nan 8.190 nan 0.000 0.451 174 I N 6.266 126.798 120.570 -0.062 0.000 2.328 174 I HA 0.357 4.528 4.170 0.003 0.000 0.287 174 I C 0.328 176.413 176.117 -0.054 0.000 1.012 174 I CA -0.177 61.073 61.300 -0.083 0.000 1.195 174 I CB 1.165 39.124 38.000 -0.068 0.000 1.350 174 I HN 0.452 nan 8.210 nan 0.000 0.464 175 M N 4.158 123.705 119.600 -0.089 0.000 2.114 175 M HA 0.263 4.745 4.480 0.003 0.000 0.280 175 M C 0.675 176.986 176.300 0.018 0.000 1.209 175 M CA -0.685 54.571 55.300 -0.073 0.000 1.044 175 M CB -0.204 32.286 32.600 -0.183 0.000 1.404 175 M HN 0.315 nan 8.290 nan 0.000 0.499 176 K N -0.193 120.217 120.400 0.016 0.000 3.415 176 K HA -0.173 4.148 4.320 0.003 0.000 0.271 176 K C 0.810 177.460 176.600 0.083 0.000 0.876 176 K CA 0.798 57.138 56.287 0.089 0.000 0.670 176 K CB -1.720 30.918 32.500 0.230 0.000 1.510 176 K HN 0.766 nan 8.250 nan 0.000 0.455 177 T N -1.578 113.000 114.554 0.039 0.000 3.085 177 T HA -0.025 4.327 4.350 0.003 0.000 0.263 177 T C 1.655 176.363 174.700 0.013 0.000 1.127 177 T CA 1.166 63.300 62.100 0.056 0.000 1.103 177 T CB 0.016 68.908 68.868 0.040 0.000 0.921 177 T HN 0.465 nan 8.240 nan 0.000 0.510 178 S N 0.059 115.742 115.700 -0.029 0.000 2.481 178 S HA 0.081 4.553 4.470 0.003 0.000 0.231 178 S C 2.075 176.624 174.600 -0.086 0.000 0.996 178 S CA 0.564 58.746 58.200 -0.032 0.000 0.942 178 S CB -0.120 63.071 63.200 -0.014 0.000 0.768 178 S HN 0.297 nan 8.310 nan 0.000 0.520 179 R N -0.846 119.524 120.500 -0.215 0.000 2.257 179 R HA 0.208 4.550 4.340 0.003 0.000 0.195 179 R C 1.024 177.131 176.300 -0.323 0.000 0.921 179 R CA 0.686 56.593 56.100 -0.321 0.000 1.069 179 R CB -0.115 29.903 30.300 -0.469 0.000 1.115 179 R HN 0.561 nan 8.270 nan 0.000 0.571 180 H N -1.910 117.149 119.070 -0.019 0.000 2.595 180 H HA 0.195 4.753 4.556 0.003 0.000 0.265 180 H C 1.750 177.042 175.328 -0.060 0.000 0.953 180 H CA 0.501 56.518 56.048 -0.052 0.000 1.197 180 H CB 0.346 30.056 29.762 -0.086 0.000 1.438 180 H HN 0.234 nan 8.280 nan 0.000 0.531 181 G N 1.278 110.123 108.800 0.075 0.000 2.499 181 G HA2 -0.288 3.673 3.960 0.003 0.000 0.221 181 G HA3 -0.288 3.673 3.960 0.003 0.000 0.221 181 G C 1.528 176.307 174.900 -0.201 0.000 1.109 181 G CA 0.640 45.774 45.100 0.057 0.000 0.749 181 G HN 0.339 nan 8.290 nan 0.000 0.568 182 R N -0.382 120.049 120.500 -0.115 0.000 2.075 182 R HA 0.037 4.378 4.340 0.003 0.000 0.230 182 R C 2.663 178.880 176.300 -0.140 0.000 1.140 182 R CA 1.351 57.373 56.100 -0.131 0.000 0.928 182 R CB -0.411 29.851 30.300 -0.064 0.000 0.834 182 R HN 0.234 nan 8.270 nan 0.000 0.429 183 R N 0.636 121.092 120.500 -0.074 0.000 2.092 183 R HA -0.075 4.267 4.340 0.003 0.000 0.231 183 R C 2.247 178.525 176.300 -0.036 0.000 1.119 183 R CA 1.309 57.388 56.100 -0.035 0.000 0.970 183 R CB -0.238 30.066 30.300 0.007 0.000 0.864 183 R HN 0.274 nan 8.270 nan 0.000 0.440 184 A N 1.193 123.955 122.820 -0.097 0.000 1.892 184 A HA -0.263 4.059 4.320 0.003 0.000 0.218 184 A C 2.202 179.673 177.584 -0.189 0.000 1.188 184 A CA 1.775 53.769 52.037 -0.071 0.000 0.631 184 A CB -0.604 18.361 19.000 -0.059 0.000 0.822 184 A HN 0.485 nan 8.150 nan 0.000 0.447 185 M N -0.585 118.589 119.600 -0.711 0.000 2.065 185 M HA -0.226 4.255 4.480 0.003 0.000 0.259 185 M C 2.125 178.274 176.300 -0.251 0.000 1.071 185 M CA 2.267 57.028 55.300 -0.899 0.000 1.109 185 M CB -0.368 31.709 32.600 -0.871 0.000 1.313 185 M HN 0.554 nan 8.290 nan 0.000 0.408 186 E N -0.595 119.515 120.200 -0.150 0.000 2.070 186 E HA -0.226 4.125 4.350 0.003 0.000 0.197 186 E C 1.899 178.517 176.600 0.031 0.000 1.004 186 E CA 1.932 58.309 56.400 -0.039 0.000 0.805 186 E CB -0.425 29.258 29.700 -0.027 0.000 0.744 186 E HN 0.432 nan 8.360 nan 0.000 0.451 187 V N 1.254 121.220 119.914 0.087 0.000 2.255 187 V HA -0.254 3.868 4.120 0.003 0.000 0.247 187 V C 2.483 178.671 176.094 0.157 0.000 1.051 187 V CA 1.614 63.996 62.300 0.136 0.000 1.018 187 V CB -0.621 31.363 31.823 0.268 0.000 0.641 187 V HN 0.112 nan 8.190 nan 0.000 0.445 188 V N 0.000 120.065 119.914 0.251 0.000 2.343 188 V HA -0.208 3.913 4.120 0.003 0.000 0.247 188 V C 2.597 178.841 176.094 0.249 0.000 1.051 188 V CA 1.920 64.422 62.300 0.336 0.000 1.036 188 V CB -0.722 31.371 31.823 0.450 0.000 0.654 188 V HN 0.587 nan 8.190 nan 0.000 0.451 189 E N 0.954 121.247 120.200 0.155 0.000 2.110 189 E HA -0.165 4.187 4.350 0.003 0.000 0.193 189 E C 2.389 179.045 176.600 0.094 0.000 0.988 189 E CA 1.666 58.134 56.400 0.113 0.000 0.804 189 E CB -0.427 29.310 29.700 0.062 0.000 0.745 189 E HN 0.768 nan 8.360 nan 0.000 0.458 190 S N 0.616 116.362 115.700 0.077 0.000 2.522 190 S HA -0.067 4.404 4.470 0.003 0.000 0.227 190 S C 0.808 175.435 174.600 0.045 0.000 0.986 190 S CA -0.053 58.177 58.200 0.049 0.000 0.929 190 S CB -0.019 63.198 63.200 0.029 0.000 0.769 190 S HN 0.034 nan 8.310 nan 0.000 0.529 191 D N 3.403 123.852 120.400 0.082 0.000 2.417 191 D HA 0.111 4.752 4.640 0.003 0.000 0.250 191 D C -1.318 175.025 176.300 0.072 0.000 1.166 191 D CA -1.485 52.547 54.000 0.053 0.000 0.881 191 D CB 1.553 42.411 40.800 0.095 0.000 1.164 191 D HN 0.121 nan 8.370 nan 0.000 0.467 192 P HA -0.064 nan 4.420 nan 0.000 0.226 192 P C 0.241 177.574 177.300 0.056 0.000 1.153 192 P CA 0.551 63.669 63.100 0.030 0.000 0.777 192 P CB 0.449 32.149 31.700 0.000 0.000 0.794 193 R N 0.356 120.905 120.500 0.081 0.000 2.641 193 R HA 0.411 4.753 4.340 0.003 0.000 0.269 193 R C 1.089 177.490 176.300 0.168 0.000 1.074 193 R CA -0.239 55.935 56.100 0.124 0.000 1.133 193 R CB 0.050 30.441 30.300 0.152 0.000 1.029 193 R HN 0.015 nan 8.270 nan 0.000 0.488 194 G N 1.658 110.532 108.800 0.122 0.000 2.491 194 G HA2 0.128 4.090 3.960 0.003 0.000 0.238 194 G HA3 0.128 4.090 3.960 0.003 0.000 0.238 194 G C -0.553 174.415 174.900 0.113 0.000 1.277 194 G CA -0.263 44.894 45.100 0.096 0.000 0.851 194 G HN 0.603 nan 8.290 nan 0.000 0.573 195 K N 0.723 121.147 120.400 0.040 0.000 2.551 195 K HA 0.515 4.836 4.320 0.003 0.000 0.269 195 K C -2.016 174.529 176.600 -0.091 0.000 0.949 195 K CA -1.040 55.201 56.287 -0.077 0.000 0.849 195 K CB 2.250 34.629 32.500 -0.202 0.000 1.411 195 K HN 0.566 nan 8.250 nan 0.000 0.432 196 D N -0.301 120.013 120.400 -0.142 0.000 2.457 196 D HA 0.558 5.199 4.640 0.003 0.000 0.240 196 D C -0.854 175.337 176.300 -0.181 0.000 1.041 196 D CA -0.845 53.082 54.000 -0.121 0.000 0.861 196 D CB 2.158 42.910 40.800 -0.080 0.000 1.394 196 D HN 0.286 nan 8.370 nan 0.000 0.473 197 V N 0.874 120.685 119.914 -0.172 0.000 2.789 197 V HA 0.754 4.875 4.120 0.003 0.000 0.311 197 V C -0.864 175.100 176.094 -0.217 0.000 1.073 197 V CA -0.944 61.198 62.300 -0.263 0.000 0.921 197 V CB 1.909 33.511 31.823 -0.368 0.000 1.009 197 V HN 0.637 nan 8.190 nan 0.000 0.426 198 V N 2.841 122.613 119.914 -0.238 0.000 2.932 198 V HA 0.734 4.856 4.120 0.003 0.000 0.307 198 V C -0.709 175.275 176.094 -0.183 0.000 1.147 198 V CA 0.005 62.205 62.300 -0.167 0.000 0.951 198 V CB 2.888 34.648 31.823 -0.106 0.000 1.031 198 V HN 0.975 nan 8.190 nan 0.000 0.426 199 S N 4.472 120.090 115.700 -0.137 0.000 2.482 199 S HA 0.819 5.290 4.470 0.003 0.000 0.303 199 S C -0.915 173.647 174.600 -0.063 0.000 1.091 199 S CA -0.606 57.530 58.200 -0.106 0.000 1.057 199 S CB 1.805 64.953 63.200 -0.087 0.000 1.031 199 S HN 0.688 nan 8.310 nan 0.000 0.485 200 V N 1.984 121.867 119.914 -0.051 0.000 2.531 200 V HA 0.816 4.937 4.120 0.003 0.000 0.301 200 V C -0.153 175.920 176.094 -0.036 0.000 1.034 200 V CA -0.690 61.587 62.300 -0.038 0.000 0.865 200 V CB 1.473 33.276 31.823 -0.033 0.000 0.995 200 V HN 1.013 nan 8.190 nan 0.000 0.424 201 A N 3.584 126.386 122.820 -0.030 0.000 2.330 201 A HA 0.728 5.049 4.320 0.003 0.000 0.327 201 A C 0.550 178.116 177.584 -0.030 0.000 1.155 201 A CA -0.552 51.466 52.037 -0.031 0.000 0.803 201 A CB 0.481 19.470 19.000 -0.020 0.000 1.208 201 A HN 1.000 nan 8.150 nan 0.000 0.477 202 N N -0.280 118.398 118.700 -0.038 0.000 2.735 202 N HA -0.181 4.560 4.740 0.003 0.000 0.248 202 N C 0.268 175.760 175.510 -0.030 0.000 1.083 202 N CA 1.012 54.043 53.050 -0.031 0.000 0.703 202 N CB -2.052 36.425 38.487 -0.017 0.000 1.005 202 N HN 0.939 nan 8.380 nan 0.000 0.550 203 C N 1.753 121.032 119.300 -0.035 0.000 2.275 203 C HA 0.058 4.520 4.460 0.003 0.000 0.391 203 C C 1.948 176.919 174.990 -0.031 0.000 1.503 203 C CA 1.525 60.524 59.018 -0.032 0.000 1.502 203 C CB -0.971 26.748 27.740 -0.035 0.000 2.529 203 C HN 1.149 nan 8.230 nan 0.000 0.588 204 S N 2.250 117.933 115.700 -0.028 0.000 2.981 204 S HA -0.271 4.200 4.470 0.003 0.000 0.274 204 S C -0.043 174.544 174.600 -0.022 0.000 1.297 204 S CA 1.790 59.974 58.200 -0.026 0.000 1.266 204 S CB -2.195 60.986 63.200 -0.031 0.000 1.542 204 S HN 0.934 nan 8.310 nan 0.000 0.674 205 M N 1.164 120.752 119.600 -0.020 0.000 2.494 205 M HA 0.468 4.950 4.480 0.003 0.000 0.300 205 M C 1.220 177.512 176.300 -0.013 0.000 1.189 205 M CA -0.416 54.875 55.300 -0.015 0.000 0.982 205 M CB 0.299 32.891 32.600 -0.013 0.000 1.534 205 M HN -0.053 nan 8.290 nan 0.000 0.488 206 D N 0.953 121.348 120.400 -0.010 0.000 2.123 206 D HA -0.153 4.488 4.640 0.003 0.000 0.196 206 D C 0.760 177.055 176.300 -0.008 0.000 0.992 206 D CA 1.469 55.464 54.000 -0.008 0.000 0.833 206 D CB -0.229 40.567 40.800 -0.006 0.000 0.954 206 D HN 0.593 nan 8.370 nan 0.000 0.455 207 D N 0.262 120.658 120.400 -0.007 0.000 2.460 207 D HA -0.035 4.607 4.640 0.003 0.000 0.229 207 D C 0.264 176.559 176.300 -0.008 0.000 1.170 207 D CA -0.266 53.731 54.000 -0.006 0.000 0.827 207 D CB -0.972 39.827 40.800 -0.002 0.000 0.973 207 D HN 0.220 nan 8.370 nan 0.000 0.496 208 E N 0.560 120.753 120.200 -0.012 0.000 2.529 208 E HA 0.101 4.452 4.350 0.003 0.000 0.259 208 E C -0.937 175.655 176.600 -0.014 0.000 0.966 208 E CA 0.040 56.431 56.400 -0.015 0.000 0.937 208 E CB 0.691 30.380 29.700 -0.017 0.000 0.923 208 E HN -0.063 nan 8.360 nan 0.000 0.468 209 V N 5.259 125.163 119.914 -0.015 0.000 2.588 209 V HA 0.301 4.422 4.120 0.003 0.000 0.304 209 V C -0.487 175.596 176.094 -0.019 0.000 1.042 209 V CA -0.876 61.415 62.300 -0.014 0.000 0.877 209 V CB 1.945 33.762 31.823 -0.011 0.000 0.996 209 V HN 0.500 nan 8.190 nan 0.000 0.425 210 V N 5.056 124.958 119.914 -0.020 0.000 2.448 210 V HA 0.636 4.758 4.120 0.003 0.000 0.295 210 V C -0.325 175.754 176.094 -0.024 0.000 1.025 210 V CA -0.455 61.830 62.300 -0.025 0.000 0.859 210 V CB 1.667 33.475 31.823 -0.025 0.000 0.988 210 V HN 1.090 nan 8.190 nan 0.000 0.431 211 E N 3.624 123.806 120.200 -0.030 0.000 2.331 211 E HA 0.642 4.994 4.350 0.003 0.000 0.275 211 E C -0.668 175.906 176.600 -0.043 0.000 0.895 211 E CA -1.160 55.223 56.400 -0.028 0.000 0.753 211 E CB 2.130 31.821 29.700 -0.015 0.000 1.216 211 E HN 0.476 nan 8.360 nan 0.000 0.434 212 R N 1.213 121.691 120.500 -0.038 0.000 2.734 212 R HA 0.374 4.715 4.340 0.003 0.000 0.266 212 R C 0.630 176.902 176.300 -0.046 0.000 1.044 212 R CA 1.696 57.767 56.100 -0.049 0.000 1.128 212 R CB 0.130 30.411 30.300 -0.032 0.000 1.010 212 R HN 0.919 nan 8.270 nan 0.000 0.461 213 G N 2.133 110.887 108.800 -0.076 0.000 2.698 213 G HA2 -0.307 3.654 3.960 0.003 0.000 0.233 213 G HA3 -0.307 3.654 3.960 0.003 0.000 0.233 213 G C -0.687 174.141 174.900 -0.121 0.000 1.352 213 G CA -0.272 44.797 45.100 -0.053 0.000 0.879 213 G HN 0.540 nan 8.290 nan 0.000 0.567 214 F N 2.210 122.153 119.950 -0.010 0.000 2.509 214 F HA 0.531 5.059 4.527 0.003 0.000 0.350 214 F C 1.373 177.167 175.800 -0.009 0.000 1.220 214 F CA 0.549 58.544 58.000 -0.009 0.000 1.151 214 F CB 0.404 39.403 39.000 -0.002 0.000 1.379 214 F HN 0.788 nan 8.300 nan 0.000 0.610 215 A N 1.994 124.866 122.820 0.086 0.000 2.462 215 A HA 0.330 4.652 4.320 0.003 0.000 0.243 215 A C 1.018 178.649 177.584 0.078 0.000 1.076 215 A CA -0.156 51.918 52.037 0.061 0.000 0.773 215 A CB 0.345 19.354 19.000 0.016 0.000 1.010 215 A HN 0.724 nan 8.150 nan 0.000 0.493 216 S N 1.099 116.833 115.700 0.056 0.000 2.483 216 S HA 0.286 4.758 4.470 0.003 0.000 0.221 216 S C 0.972 175.588 174.600 0.027 0.000 1.030 216 S CA 0.559 58.789 58.200 0.049 0.000 0.925 216 S CB 0.488 63.709 63.200 0.035 0.000 0.795 216 S HN 1.380 nan 8.310 nan 0.000 0.511 217 G N 0.763 109.575 108.800 0.019 0.000 4.079 217 G HA2 0.481 4.442 3.960 0.003 0.000 0.271 217 G HA3 0.481 4.442 3.960 0.003 0.000 0.271 217 G C 0.389 175.294 174.900 0.009 0.000 1.144 217 G CA -0.197 44.909 45.100 0.010 0.000 0.700 217 G HN 0.323 nan 8.290 nan 0.000 0.500 218 G N 0.090 108.895 108.800 0.008 0.000 3.088 218 G HA2 0.500 4.462 3.960 0.003 0.000 0.212 218 G HA3 0.500 4.462 3.960 0.003 0.000 0.212 218 G C 1.123 176.029 174.900 0.011 0.000 1.173 218 G CA 0.570 45.673 45.100 0.005 0.000 0.779 218 G HN 1.619 nan 8.290 nan 0.000 0.540 219 G N -0.555 108.259 108.800 0.023 0.000 2.632 219 G HA2 -0.305 3.656 3.960 0.003 0.000 0.224 219 G HA3 -0.305 3.656 3.960 0.003 0.000 0.224 219 G C 0.522 175.476 174.900 0.090 0.000 1.341 219 G CA 0.247 45.379 45.100 0.054 0.000 0.880 219 G HN 0.481 nan 8.290 nan 0.000 0.566 220 Y N 0.593 120.887 120.300 -0.010 0.000 2.133 220 Y HA 0.244 4.796 4.550 0.002 0.000 0.287 220 Y C 1.990 177.890 175.900 0.001 0.000 1.134 220 Y CA 2.056 60.153 58.100 -0.006 0.000 1.133 220 Y CB -0.219 38.241 38.460 -0.000 0.000 0.987 220 Y HN 0.362 nan 8.280 nan 0.000 0.502 221 L N 2.074 123.159 121.223 -0.230 0.000 2.399 221 L HA 0.433 4.775 4.340 0.003 0.000 0.257 221 L C -0.269 176.510 176.870 -0.151 0.000 1.236 221 L CA -0.196 54.458 54.840 -0.309 0.000 1.144 221 L CB -0.787 41.153 42.059 -0.198 0.000 1.379 221 L HN 0.235 nan 8.230 nan 0.000 0.414 222 A N 1.315 124.053 122.820 -0.138 0.000 2.422 222 A HA 0.862 5.184 4.320 0.003 0.000 0.302 222 A C -0.394 177.154 177.584 -0.060 0.000 1.041 222 A CA -0.395 51.599 52.037 -0.071 0.000 0.708 222 A CB 1.768 20.747 19.000 -0.036 0.000 1.257 222 A HN 0.289 nan 8.150 nan 0.000 0.414 223 T N 1.558 116.087 114.554 -0.043 0.000 2.886 223 T HA 0.629 4.981 4.350 0.003 0.000 0.292 223 T C -0.494 174.179 174.700 -0.046 0.000 1.012 223 T CA -0.275 61.808 62.100 -0.029 0.000 0.982 223 T CB 1.725 70.593 68.868 -0.000 0.000 1.018 223 T HN 0.600 nan 8.240 nan 0.000 0.451 224 T N 3.449 117.967 114.554 -0.061 0.000 2.794 224 T HA 0.628 4.979 4.350 0.003 0.000 0.280 224 T C -0.430 174.188 174.700 -0.137 0.000 0.987 224 T CA -0.624 61.390 62.100 -0.144 0.000 0.993 224 T CB 0.478 69.218 68.868 -0.213 0.000 0.939 224 T HN 0.318 nan 8.240 nan 0.000 0.449 225 L N 3.132 124.253 121.223 -0.170 0.000 2.333 225 L HA 0.725 5.067 4.340 0.003 0.000 0.280 225 L C -0.736 176.018 176.870 -0.193 0.000 1.004 225 L CA -1.111 53.654 54.840 -0.126 0.000 0.820 225 L CB 1.715 43.731 42.059 -0.072 0.000 1.247 225 L HN 0.317 nan 8.230 nan 0.000 0.416 226 V N 3.160 122.976 119.914 -0.163 0.000 2.487 226 V HA 0.533 4.654 4.120 0.003 0.000 0.298 226 V C -0.338 175.601 176.094 -0.259 0.000 1.028 226 V CA -0.664 61.480 62.300 -0.259 0.000 0.860 226 V CB 2.039 33.710 31.823 -0.253 0.000 0.991 226 V HN 0.721 nan 8.190 nan 0.000 0.427 227 R N 3.223 123.538 120.500 -0.307 0.000 2.534 227 R HA 0.693 5.034 4.340 0.003 0.000 0.301 227 R C -1.325 174.789 176.300 -0.309 0.000 0.961 227 R CA -0.385 55.590 56.100 -0.207 0.000 0.871 227 R CB 1.277 31.529 30.300 -0.080 0.000 1.170 227 R HN 0.512 nan 8.270 nan 0.000 0.446 228 F N 0.000 119.958 119.950 0.013 0.000 2.286 228 F HA 0.000 4.529 4.527 0.003 0.000 0.279 228 F CA 0.000 58.007 58.000 0.011 0.000 1.383 228 F CB 0.000 39.004 39.000 0.006 0.000 1.145 228 F HN 0.000 nan 8.300 nan 0.000 0.574