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 1iru_1_I DATA FIRST_RESID 1 DATA SEQUENCE TTIAGVVYKD GIVLGADTRA TEGMVVADKN CSKIHFISPN IYCCGAGTAA DATA SEQUENCE DTDMTTQLIS SNLELHSLST GRLPRVVTAN RMLKQMLFRY RGYIGAALVL DATA SEQUENCE GGVDVTGPHL YSIYPHGSTD KLPYVTMGSG SLAAMAVFED KFRPDMEEEE DATA SEQUENCE AKNLVSEAIA AGIFNDLGSG SNIDLCVISK NKLDFLRPYT VPNKKGTRLG DATA SEQUENCE RYRCEKGTTA VLTEKITPLE 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.686 174.700 -0.023 0.000 1.109 1 T CA 0.000 62.090 62.100 -0.016 0.000 1.349 1 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 2 T N 3.343 117.879 114.554 -0.030 0.000 2.937 2 T HA 0.733 5.083 4.350 -0.000 0.000 0.297 2 T C -0.528 174.157 174.700 -0.025 0.000 0.991 2 T CA -0.673 61.403 62.100 -0.039 0.000 0.990 2 T CB 0.393 69.223 68.868 -0.063 0.000 0.991 2 T HN 0.695 nan 8.240 nan 0.000 0.440 3 I N 0.126 120.688 120.570 -0.013 0.000 2.686 3 I HA 1.020 5.190 4.170 -0.000 0.000 0.295 3 I C -0.816 175.319 176.117 0.030 0.000 1.114 3 I CA -1.252 60.058 61.300 0.016 0.000 1.038 3 I CB 2.008 40.027 38.000 0.030 0.000 1.238 3 I HN 0.736 nan 8.210 nan 0.000 0.420 4 A N 3.219 126.088 122.820 0.081 0.000 2.602 4 A HA 1.003 5.323 4.320 -0.000 0.000 0.290 4 A C -0.787 176.942 177.584 0.242 0.000 1.114 4 A CA -0.310 51.834 52.037 0.178 0.000 0.683 4 A CB 1.556 20.648 19.000 0.155 0.000 1.281 4 A HN 1.343 nan 8.150 nan 0.000 0.416 5 G N -1.210 107.784 108.800 0.323 0.000 2.718 5 G HA2 0.705 4.664 3.960 -0.000 0.000 0.295 5 G HA3 0.705 4.664 3.960 -0.000 0.000 0.295 5 G C -1.849 173.137 174.900 0.143 0.000 1.421 5 G CA -0.042 45.184 45.100 0.210 0.000 0.902 5 G HN 1.788 nan 8.290 nan 0.000 0.501 6 V N 0.503 120.458 119.914 0.069 0.000 3.007 6 V HA 0.764 4.884 4.120 -0.000 0.000 0.311 6 V C -1.069 175.089 176.094 0.105 0.000 1.120 6 V CA -0.689 61.611 62.300 -0.000 0.000 0.980 6 V CB 2.353 34.113 31.823 -0.105 0.000 1.033 6 V HN 0.689 nan 8.190 nan 0.000 0.429 7 V N 6.685 126.678 119.914 0.132 0.000 2.328 7 V HA 0.492 4.612 4.120 -0.000 0.000 0.278 7 V C -0.557 175.631 176.094 0.157 0.000 1.021 7 V CA -0.337 62.014 62.300 0.085 0.000 0.838 7 V CB 0.910 32.751 31.823 0.030 0.000 0.999 7 V HN 0.893 nan 8.190 nan 0.000 0.447 8 Y N 3.049 123.356 120.300 0.011 0.000 2.631 8 Y HA 0.712 5.262 4.550 -0.000 0.000 0.328 8 Y C 1.422 177.303 175.900 -0.032 0.000 1.118 8 Y CA -0.591 57.496 58.100 -0.022 0.000 1.206 8 Y CB 0.833 39.266 38.460 -0.044 0.000 1.337 8 Y HN 0.363 nan 8.280 nan 0.000 0.515 9 K N 0.276 120.750 120.400 0.124 0.000 2.077 9 K HA -0.213 4.107 4.320 -0.000 0.000 0.213 9 K C 0.909 177.431 176.600 -0.131 0.000 1.051 9 K CA 2.653 58.948 56.287 0.014 0.000 0.929 9 K CB -1.359 31.198 32.500 0.096 0.000 0.715 9 K HN 0.864 nan 8.250 nan 0.000 0.451 10 D N -2.048 118.206 120.400 -0.243 0.000 2.389 10 D HA 0.252 4.892 4.640 -0.000 0.000 0.206 10 D C 1.142 177.120 176.300 -0.536 0.000 1.055 10 D CA 0.951 54.800 54.000 -0.251 0.000 0.856 10 D CB 1.070 41.919 40.800 0.082 0.000 0.957 10 D HN 0.595 nan 8.370 nan 0.000 0.509 11 G N 0.191 108.245 108.800 -1.244 0.000 2.623 11 G HA2 0.398 4.358 3.960 -0.000 0.000 0.085 11 G HA3 0.398 4.358 3.960 -0.000 0.000 0.085 11 G C -1.505 172.942 174.900 -0.755 0.000 1.116 11 G CA -0.600 44.017 45.100 -0.805 0.000 1.200 11 G HN 0.045 nan 8.290 nan 0.000 0.556 12 I N 0.098 120.515 120.570 -0.255 0.000 2.894 12 I HA 0.593 4.763 4.170 -0.000 0.000 0.302 12 I C -1.016 175.249 176.117 0.246 0.000 1.188 12 I CA -1.118 60.209 61.300 0.045 0.000 1.014 12 I CB 2.717 40.727 38.000 0.016 0.000 1.242 12 I HN 0.272 nan 8.210 nan 0.000 0.430 13 V N 5.675 125.721 119.914 0.221 0.000 2.588 13 V HA 0.519 4.639 4.120 -0.000 0.000 0.304 13 V C -0.496 175.657 176.094 0.100 0.000 1.042 13 V CA -0.540 61.837 62.300 0.129 0.000 0.877 13 V CB 2.010 33.870 31.823 0.063 0.000 0.996 13 V HN 0.424 nan 8.190 nan 0.000 0.425 14 L N 3.727 124.994 121.223 0.074 0.000 2.346 14 L HA 0.898 5.238 4.340 -0.000 0.000 0.276 14 L C 0.598 177.501 176.870 0.056 0.000 1.006 14 L CA -0.299 54.598 54.840 0.094 0.000 0.817 14 L CB 2.069 44.202 42.059 0.123 0.000 1.272 14 L HN 0.795 nan 8.230 nan 0.000 0.421 15 G N 1.482 110.326 108.800 0.074 0.000 2.644 15 G HA2 0.897 4.856 3.960 -0.000 0.000 0.307 15 G HA3 0.897 4.856 3.960 -0.000 0.000 0.307 15 G C -1.520 173.401 174.900 0.036 0.000 1.250 15 G CA -0.494 44.627 45.100 0.034 0.000 0.996 15 G HN 0.832 nan 8.290 nan 0.000 0.489 16 A N 0.514 123.341 122.820 0.011 0.000 2.596 16 A HA 0.509 4.828 4.320 -0.000 0.000 0.305 16 A C -0.563 177.013 177.584 -0.013 0.000 1.032 16 A CA -0.383 51.658 52.037 0.006 0.000 0.776 16 A CB 0.700 19.713 19.000 0.022 0.000 1.253 16 A HN 0.981 nan 8.150 nan 0.000 0.402 17 D N 1.011 121.395 120.400 -0.027 0.000 2.356 17 D HA 0.369 5.009 4.640 -0.000 0.000 0.258 17 D C 0.845 177.128 176.300 -0.029 0.000 1.279 17 D CA 0.718 54.691 54.000 -0.045 0.000 1.016 17 D CB 0.584 41.343 40.800 -0.068 0.000 1.107 17 D HN 0.941 nan 8.370 nan 0.000 0.544 18 T N -4.435 110.099 114.554 -0.034 0.000 3.209 18 T HA 0.161 4.511 4.350 -0.000 0.000 0.295 18 T C 0.610 175.301 174.700 -0.015 0.000 0.977 18 T CA -0.673 61.416 62.100 -0.018 0.000 0.922 18 T CB 0.104 68.962 68.868 -0.017 0.000 1.152 18 T HN 0.454 nan 8.240 nan 0.000 0.527 19 R N 1.277 121.762 120.500 -0.024 0.000 2.410 19 R HA 0.725 5.065 4.340 -0.000 0.000 0.288 19 R C -0.926 175.370 176.300 -0.006 0.000 1.051 19 R CA -0.205 55.884 56.100 -0.018 0.000 1.021 19 R CB 0.744 31.026 30.300 -0.030 0.000 1.032 19 R HN 0.363 nan 8.270 nan 0.000 0.481 20 A N 2.587 125.407 122.820 -0.000 0.000 2.374 20 A HA 0.499 4.819 4.320 -0.000 0.000 0.305 20 A C -0.937 176.649 177.584 0.004 0.000 1.053 20 A CA -0.701 51.340 52.037 0.006 0.000 0.726 20 A CB 1.683 20.692 19.000 0.013 0.000 1.229 20 A HN 0.798 nan 8.150 nan 0.000 0.431 21 T N -0.382 114.174 114.554 0.004 0.000 2.876 21 T HA 0.661 5.011 4.350 -0.000 0.000 0.289 21 T C -0.651 174.052 174.700 0.004 0.000 1.014 21 T CA -0.665 61.436 62.100 0.003 0.000 0.986 21 T CB 1.514 70.382 68.868 0.000 0.000 1.021 21 T HN 0.718 nan 8.240 nan 0.000 0.458 22 E N 1.753 121.955 120.200 0.004 0.000 2.267 22 E HA 0.566 4.916 4.350 -0.000 0.000 0.241 22 E C 0.861 177.463 176.600 0.003 0.000 0.950 22 E CA -0.910 55.492 56.400 0.004 0.000 0.776 22 E CB 0.116 29.819 29.700 0.004 0.000 1.207 22 E HN 1.211 nan 8.360 nan 0.000 0.436 23 G N 3.444 112.246 108.800 0.003 0.000 2.554 23 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.253 23 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.253 23 G C 0.332 175.234 174.900 0.003 0.000 1.172 23 G CA 0.054 45.156 45.100 0.003 0.000 0.950 23 G HN 0.406 nan 8.290 nan 0.000 0.557 24 M N 1.184 120.785 119.600 0.003 0.000 2.655 24 M HA 0.484 4.964 4.480 -0.000 0.000 0.311 24 M C 0.131 176.432 176.300 0.002 0.000 1.229 24 M CA 0.052 55.354 55.300 0.003 0.000 0.972 24 M CB 0.090 32.692 32.600 0.003 0.000 1.366 24 M HN 0.295 nan 8.290 nan 0.000 0.500 25 V N 0.457 120.372 119.914 0.002 0.000 2.604 25 V HA 0.442 4.562 4.120 -0.000 0.000 0.305 25 V C 0.096 176.191 176.094 0.001 0.000 1.043 25 V CA -1.015 61.286 62.300 0.001 0.000 0.888 25 V CB 2.786 34.609 31.823 0.001 0.000 0.995 25 V HN -0.013 nan 8.190 nan 0.000 0.429 26 V N 4.031 123.945 119.914 0.000 0.000 2.427 26 V HA 0.337 4.457 4.120 -0.000 0.000 0.268 26 V C 1.109 177.204 176.094 0.001 0.000 1.046 26 V CA 0.738 63.038 62.300 -0.000 0.000 0.970 26 V CB 0.680 32.502 31.823 -0.001 0.000 1.001 26 V HN 1.098 nan 8.190 nan 0.000 0.476 27 A N 3.668 126.490 122.820 0.003 0.000 1.911 27 A HA 0.118 4.437 4.320 -0.000 0.000 0.212 27 A C 0.914 178.502 177.584 0.006 0.000 1.189 27 A CA 0.608 52.648 52.037 0.005 0.000 0.639 27 A CB 0.113 19.117 19.000 0.006 0.000 0.839 27 A HN 0.700 nan 8.150 nan 0.000 0.449 28 D N -0.926 119.478 120.400 0.006 0.000 2.593 28 D HA 0.364 5.004 4.640 -0.000 0.000 0.251 28 D C 0.001 176.303 176.300 0.004 0.000 1.140 28 D CA -0.324 53.681 54.000 0.008 0.000 0.855 28 D CB 1.419 42.227 40.800 0.013 0.000 1.267 28 D HN 0.115 nan 8.370 nan 0.000 0.532 29 K N 1.801 122.203 120.400 0.002 0.000 2.418 29 K HA 0.083 4.403 4.320 -0.000 0.000 0.195 29 K C 0.712 177.310 176.600 -0.004 0.000 1.035 29 K CA 0.227 56.513 56.287 -0.003 0.000 1.003 29 K CB 0.404 32.903 32.500 -0.001 0.000 0.793 29 K HN 0.251 nan 8.250 nan 0.000 0.494 30 N N 0.821 119.522 118.700 0.003 0.000 2.750 30 N HA 0.100 4.839 4.740 -0.000 0.000 0.253 30 N C -1.665 173.853 175.510 0.013 0.000 1.408 30 N CA -0.326 52.727 53.050 0.004 0.000 0.780 30 N CB 0.766 39.256 38.487 0.005 0.000 1.191 30 N HN 0.026 nan 8.380 nan 0.000 0.511 31 C N 1.122 120.430 119.300 0.014 0.000 2.405 31 C HA 0.460 4.919 4.460 -0.000 0.000 0.365 31 C C 0.830 175.833 174.990 0.023 0.000 1.233 31 C CA -0.093 58.940 59.018 0.025 0.000 2.230 31 C CB 0.897 28.653 27.740 0.028 0.000 2.443 31 C HN 0.572 nan 8.230 nan 0.000 0.556 32 S N 3.161 118.879 115.700 0.031 0.000 2.410 32 S HA 0.335 4.805 4.470 -0.000 0.000 0.304 32 S C 0.645 175.195 174.600 -0.085 0.000 1.095 32 S CA -0.300 57.912 58.200 0.019 0.000 1.089 32 S CB 0.146 63.387 63.200 0.068 0.000 0.968 32 S HN 0.853 nan 8.310 nan 0.000 0.480 33 K N 3.874 124.218 120.400 -0.093 0.000 2.354 33 K HA 0.314 4.634 4.320 -0.000 0.000 0.194 33 K C -0.165 176.263 176.600 -0.287 0.000 1.038 33 K CA 0.313 56.505 56.287 -0.158 0.000 1.052 33 K CB 0.334 32.830 32.500 -0.007 0.000 0.861 33 K HN 0.581 nan 8.250 nan 0.000 0.535 34 I N 2.868 123.353 120.570 -0.142 0.000 2.297 34 I HA 0.117 4.286 4.170 -0.000 0.000 0.291 34 I C -0.034 176.060 176.117 -0.037 0.000 1.033 34 I CA -0.567 60.761 61.300 0.047 0.000 1.253 34 I CB 0.491 38.679 38.000 0.315 0.000 1.396 34 I HN 0.080 nan 8.210 nan 0.000 0.476 35 H N 5.526 124.703 119.070 0.179 0.000 2.483 35 H HA 0.250 4.806 4.556 -0.000 0.000 0.338 35 H C -0.770 174.486 175.328 -0.119 0.000 1.152 35 H CA -0.613 55.470 56.048 0.058 0.000 1.264 35 H CB 2.143 31.904 29.762 -0.001 0.000 1.510 35 H HN 0.433 nan 8.280 nan 0.000 0.530 36 F N 3.351 123.087 119.950 -0.356 0.000 2.420 36 F HA 0.133 4.660 4.527 -0.000 0.000 0.352 36 F C -0.067 175.429 175.800 -0.506 0.000 1.108 36 F CA -0.501 56.945 58.000 -0.924 0.000 1.162 36 F CB 0.268 38.872 39.000 -0.660 0.000 1.118 36 F HN 0.334 nan 8.300 nan 0.000 0.510 37 I N 2.850 122.689 120.570 -1.219 0.000 3.649 37 I HA 0.120 4.289 4.170 -0.000 0.000 0.234 37 I C 0.927 176.220 176.117 -1.373 0.000 1.053 37 I CA 0.768 61.511 61.300 -0.928 0.000 1.538 37 I CB -1.020 36.704 38.000 -0.460 0.000 1.445 37 I HN 0.615 nan 8.210 nan 0.000 0.464 38 S N 0.771 115.932 115.700 -0.898 0.000 2.726 38 S HA 0.480 4.950 4.470 -0.000 0.000 0.308 38 S C -2.280 172.284 174.600 -0.060 0.000 1.115 38 S CA -1.161 56.739 58.200 -0.500 0.000 0.965 38 S CB 1.668 64.766 63.200 -0.171 0.000 1.145 38 S HN -0.093 nan 8.310 nan 0.000 0.532 39 P HA 0.011 nan 4.420 nan 0.000 0.225 39 P C 0.380 177.878 177.300 0.330 0.000 1.148 39 P CA 1.129 64.488 63.100 0.432 0.000 0.779 39 P CB -0.403 31.457 31.700 0.267 0.000 0.780 40 N N -2.010 116.820 118.700 0.216 0.000 2.177 40 N HA 0.189 4.929 4.740 -0.000 0.000 0.218 40 N C -0.062 175.562 175.510 0.190 0.000 1.182 40 N CA -0.178 52.984 53.050 0.186 0.000 0.882 40 N CB 0.264 38.821 38.487 0.116 0.000 1.052 40 N HN 0.014 nan 8.380 nan 0.000 0.519 41 I N 0.919 121.593 120.570 0.174 0.000 2.499 41 I HA 0.375 4.545 4.170 -0.000 0.000 0.288 41 I C -1.469 174.688 176.117 0.066 0.000 1.048 41 I CA -0.883 60.486 61.300 0.115 0.000 1.062 41 I CB 1.389 39.377 38.000 -0.019 0.000 1.238 41 I HN -0.050 nan 8.210 nan 0.000 0.426 42 Y N 4.175 124.494 120.300 0.033 0.000 2.536 42 Y HA 0.599 5.148 4.550 -0.000 0.000 0.347 42 Y C -0.415 175.522 175.900 0.062 0.000 1.000 42 Y CA -0.767 57.364 58.100 0.050 0.000 1.051 42 Y CB 2.201 40.719 38.460 0.097 0.000 1.259 42 Y HN 0.494 nan 8.280 nan 0.000 0.468 43 C N 2.589 121.999 119.300 0.184 0.000 2.481 43 C HA 0.706 5.166 4.460 -0.000 0.000 0.324 43 C C -0.613 174.517 174.990 0.234 0.000 1.170 43 C CA -0.787 58.329 59.018 0.163 0.000 1.361 43 C CB -0.868 26.916 27.740 0.072 0.000 1.977 43 C HN 0.924 nan 8.230 nan 0.000 0.459 44 C N 3.502 122.913 119.300 0.186 0.000 2.463 44 C HA 0.817 5.277 4.460 -0.000 0.000 0.380 44 C C 0.892 175.991 174.990 0.181 0.000 1.264 44 C CA -0.133 58.989 59.018 0.173 0.000 2.161 44 C CB 0.328 28.136 27.740 0.114 0.000 2.515 44 C HN 1.075 nan 8.230 nan 0.000 0.565 45 G N 0.881 109.818 108.800 0.229 0.000 2.566 45 G HA2 0.735 4.695 3.960 -0.000 0.000 0.311 45 G HA3 0.735 4.695 3.960 -0.000 0.000 0.311 45 G C -1.168 173.792 174.900 0.101 0.000 1.322 45 G CA -0.237 44.959 45.100 0.161 0.000 0.969 45 G HN 1.174 nan 8.290 nan 0.000 0.490 46 A N 0.730 123.572 122.820 0.036 0.000 2.435 46 A HA 1.047 5.367 4.320 -0.000 0.000 0.304 46 A C 0.533 178.118 177.584 0.001 0.000 1.064 46 A CA 0.343 52.390 52.037 0.018 0.000 0.727 46 A CB 1.629 20.629 19.000 0.001 0.000 1.284 46 A HN 2.515 nan 8.150 nan 0.000 0.415 47 G N -0.144 108.657 108.800 0.003 0.000 2.390 47 G HA2 0.148 4.107 3.960 -0.000 0.000 0.202 47 G HA3 0.148 4.107 3.960 -0.000 0.000 0.202 47 G C -0.187 174.709 174.900 -0.006 0.000 1.210 47 G CA -0.047 45.049 45.100 -0.007 0.000 1.271 47 G HN 1.316 nan 8.290 nan 0.000 0.543 48 T N 2.441 116.985 114.554 -0.017 0.000 2.739 48 T HA 0.544 4.893 4.350 -0.000 0.000 0.298 48 T C 1.665 176.356 174.700 -0.014 0.000 0.929 48 T CA 1.056 63.148 62.100 -0.015 0.000 1.014 48 T CB 0.977 69.831 68.868 -0.023 0.000 0.914 48 T HN 1.531 nan 8.240 nan 0.000 0.509 49 A N 4.282 127.103 122.820 0.002 0.000 1.894 49 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 49 A C 2.591 180.170 177.584 -0.008 0.000 1.237 49 A CA 2.360 54.406 52.037 0.014 0.000 0.660 49 A CB -1.257 17.759 19.000 0.026 0.000 0.835 49 A HN 0.914 nan 8.150 nan 0.000 0.461 50 A N -0.750 122.062 122.820 -0.014 0.000 1.917 50 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 50 A C 1.809 179.358 177.584 -0.058 0.000 1.182 50 A CA 2.172 54.191 52.037 -0.029 0.000 0.633 50 A CB -0.716 18.271 19.000 -0.022 0.000 0.819 50 A HN 0.540 nan 8.150 nan 0.000 0.448 51 D N -0.978 119.384 120.400 -0.063 0.000 2.117 51 D HA -0.077 4.563 4.640 -0.000 0.000 0.198 51 D C 1.990 178.218 176.300 -0.119 0.000 0.982 51 D CA 1.743 55.687 54.000 -0.093 0.000 0.828 51 D CB -0.699 40.050 40.800 -0.085 0.000 0.967 51 D HN 0.361 nan 8.370 nan 0.000 0.464 52 T N 0.967 115.456 114.554 -0.108 0.000 2.833 52 T HA -0.127 4.223 4.350 -0.000 0.000 0.269 52 T C 1.315 175.834 174.700 -0.300 0.000 1.054 52 T CA 1.028 63.034 62.100 -0.157 0.000 1.135 52 T CB -0.050 68.777 68.868 -0.068 0.000 0.869 52 T HN 0.102 nan 8.240 nan 0.000 0.466 53 D N 0.760 121.029 120.400 -0.218 0.000 2.092 53 D HA -0.020 4.619 4.640 -0.000 0.000 0.203 53 D C 2.273 178.458 176.300 -0.192 0.000 0.978 53 D CA 0.969 54.832 54.000 -0.229 0.000 0.861 53 D CB -0.194 40.556 40.800 -0.082 0.000 1.005 53 D HN 0.197 nan 8.370 nan 0.000 0.450 54 M N 0.956 120.477 119.600 -0.131 0.000 2.144 54 M HA -0.139 4.341 4.480 -0.000 0.000 0.260 54 M C 2.365 178.584 176.300 -0.135 0.000 1.067 54 M CA 1.524 56.755 55.300 -0.114 0.000 1.095 54 M CB -1.943 30.599 32.600 -0.097 0.000 1.365 54 M HN 0.145 nan 8.290 nan 0.000 0.406 55 T N -3.025 111.434 114.554 -0.158 0.000 2.777 55 T HA -0.111 4.239 4.350 -0.000 0.000 0.266 55 T C 1.987 176.593 174.700 -0.156 0.000 1.040 55 T CA 2.042 64.050 62.100 -0.153 0.000 1.141 55 T CB -0.859 67.917 68.868 -0.153 0.000 0.868 55 T HN 0.279 nan 8.240 nan 0.000 0.444 56 T N 1.562 115.996 114.554 -0.201 0.000 2.746 56 T HA -0.084 4.266 4.350 -0.000 0.000 0.267 56 T C 2.221 176.816 174.700 -0.175 0.000 1.039 56 T CA 1.467 63.437 62.100 -0.217 0.000 1.142 56 T CB -0.376 68.267 68.868 -0.374 0.000 0.866 56 T HN 0.542 nan 8.240 nan 0.000 0.444 57 Q N -0.101 119.609 119.800 -0.150 0.000 2.079 57 Q HA -0.043 4.297 4.340 -0.000 0.000 0.200 57 Q C 2.309 178.254 176.000 -0.092 0.000 0.974 57 Q CA 1.007 56.751 55.803 -0.098 0.000 0.840 57 Q CB -0.268 28.431 28.738 -0.066 0.000 0.898 57 Q HN 0.338 nan 8.270 nan 0.000 0.430 58 L N 0.931 122.097 121.223 -0.095 0.000 2.017 58 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 58 L C 2.019 178.836 176.870 -0.088 0.000 1.073 58 L CA 1.531 56.323 54.840 -0.079 0.000 0.745 58 L CB -0.498 41.515 42.059 -0.078 0.000 0.894 58 L HN 0.175 nan 8.230 nan 0.000 0.432 59 I N -0.836 119.668 120.570 -0.109 0.000 2.264 59 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 59 I C 2.737 178.768 176.117 -0.143 0.000 1.111 59 I CA 1.646 62.874 61.300 -0.120 0.000 1.382 59 I CB -1.790 36.132 38.000 -0.130 0.000 1.060 59 I HN 0.430 nan 8.210 nan 0.000 0.418 60 S N 0.370 115.965 115.700 -0.175 0.000 2.354 60 S HA -0.241 4.229 4.470 -0.000 0.000 0.219 60 S C 2.430 176.944 174.600 -0.144 0.000 1.035 60 S CA 2.387 60.445 58.200 -0.236 0.000 1.037 60 S CB -0.502 62.535 63.200 -0.272 0.000 0.956 60 S HN 0.480 nan 8.310 nan 0.000 0.428 61 S N 1.565 117.212 115.700 -0.088 0.000 2.380 61 S HA -0.170 4.300 4.470 -0.000 0.000 0.229 61 S C 1.891 176.472 174.600 -0.031 0.000 1.043 61 S CA 1.822 59.997 58.200 -0.041 0.000 1.038 61 S CB -0.921 62.261 63.200 -0.029 0.000 0.872 61 S HN 0.675 nan 8.310 nan 0.000 0.456 62 N N 0.919 119.593 118.700 -0.043 0.000 2.331 62 N HA 0.075 4.815 4.740 -0.000 0.000 0.180 62 N C 1.659 177.166 175.510 -0.005 0.000 1.019 62 N CA 0.800 53.837 53.050 -0.022 0.000 0.881 62 N CB -0.371 38.093 38.487 -0.038 0.000 0.972 62 N HN 0.438 nan 8.380 nan 0.000 0.435 63 L N 0.672 121.868 121.223 -0.045 0.000 2.270 63 L HA -0.002 4.338 4.340 -0.000 0.000 0.210 63 L C 2.251 179.135 176.870 0.024 0.000 1.104 63 L CA 0.621 55.446 54.840 -0.024 0.000 0.804 63 L CB -0.114 41.883 42.059 -0.102 0.000 0.937 63 L HN 0.176 nan 8.230 nan 0.000 0.450 64 E N 0.237 120.435 120.200 -0.003 0.000 2.208 64 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 64 E C 2.136 178.758 176.600 0.036 0.000 0.988 64 E CA 0.655 57.068 56.400 0.021 0.000 0.828 64 E CB 0.241 29.957 29.700 0.026 0.000 0.763 64 E HN 0.259 nan 8.360 nan 0.000 0.478 65 L N 0.637 121.884 121.223 0.040 0.000 2.179 65 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 65 L C 2.258 179.160 176.870 0.053 0.000 1.096 65 L CA 1.495 56.358 54.840 0.038 0.000 0.779 65 L CB -0.470 41.609 42.059 0.035 0.000 0.922 65 L HN 0.281 nan 8.230 nan 0.000 0.443 66 H N -1.096 117.963 119.070 -0.019 0.000 2.284 66 H HA -0.102 4.454 4.556 -0.000 0.000 0.304 66 H C 2.194 177.516 175.328 -0.010 0.000 1.069 66 H CA 1.767 57.805 56.048 -0.017 0.000 1.327 66 H CB 0.187 29.934 29.762 -0.025 0.000 1.387 66 H HN 0.460 nan 8.280 nan 0.000 0.498 67 S N 0.457 116.206 115.700 0.083 0.000 2.474 67 S HA -0.099 4.371 4.470 -0.000 0.000 0.235 67 S C 2.113 176.706 174.600 -0.012 0.000 0.997 67 S CA 0.692 58.909 58.200 0.028 0.000 0.949 67 S CB -0.460 62.780 63.200 0.067 0.000 0.766 67 S HN 0.256 nan 8.310 nan 0.000 0.517 68 L N 1.406 122.624 121.223 -0.008 0.000 2.376 68 L HA 0.223 4.562 4.340 -0.000 0.000 0.219 68 L C 2.432 179.281 176.870 -0.035 0.000 1.133 68 L CA 1.195 56.029 54.840 -0.010 0.000 0.816 68 L CB -0.510 41.551 42.059 0.003 0.000 0.933 68 L HN 0.489 nan 8.230 nan 0.000 0.449 69 S N -2.344 113.310 115.700 -0.077 0.000 2.566 69 S HA -0.055 4.415 4.470 -0.000 0.000 0.234 69 S C 1.891 176.425 174.600 -0.111 0.000 1.075 69 S CA 0.768 58.912 58.200 -0.094 0.000 0.926 69 S CB -0.145 62.984 63.200 -0.118 0.000 0.811 69 S HN 0.593 nan 8.310 nan 0.000 0.518 70 T N -1.482 112.973 114.554 -0.166 0.000 2.995 70 T HA 0.242 4.592 4.350 -0.000 0.000 0.269 70 T C 1.783 176.447 174.700 -0.061 0.000 1.091 70 T CA 1.391 63.412 62.100 -0.131 0.000 1.128 70 T CB -0.733 68.036 68.868 -0.166 0.000 0.891 70 T HN 0.993 nan 8.240 nan 0.000 0.492 71 G N 1.816 110.589 108.800 -0.045 0.000 2.184 71 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.264 71 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.264 71 G C 0.369 175.268 174.900 -0.000 0.000 0.975 71 G CA 0.400 45.490 45.100 -0.017 0.000 0.642 71 G HN 0.735 nan 8.290 nan 0.000 0.536 72 R N -1.141 119.361 120.500 0.002 0.000 2.602 72 R HA 0.790 5.130 4.340 -0.000 0.000 0.237 72 R C -0.337 175.986 176.300 0.038 0.000 1.219 72 R CA -1.011 55.102 56.100 0.022 0.000 1.121 72 R CB 0.564 30.879 30.300 0.025 0.000 1.408 72 R HN 0.146 nan 8.270 nan 0.000 0.559 73 L N 1.667 122.918 121.223 0.048 0.000 2.307 73 L HA 0.400 4.740 4.340 -0.000 0.000 0.282 73 L C -2.300 174.611 176.870 0.068 0.000 1.051 73 L CA -2.168 52.706 54.840 0.057 0.000 0.804 73 L CB 0.928 43.020 42.059 0.055 0.000 1.197 73 L HN 0.376 nan 8.230 nan 0.000 0.431 74 P HA 0.107 nan 4.420 nan 0.000 0.266 74 P C -1.020 176.309 177.300 0.049 0.000 1.193 74 P CA 0.218 63.353 63.100 0.058 0.000 0.770 74 P CB 0.358 32.067 31.700 0.015 0.000 0.836 75 R N 1.348 121.869 120.500 0.037 0.000 2.643 75 R HA 0.293 4.633 4.340 -0.000 0.000 0.272 75 R C 1.138 177.461 176.300 0.039 0.000 0.995 75 R CA -0.910 55.221 56.100 0.051 0.000 1.032 75 R CB 0.860 31.185 30.300 0.041 0.000 1.126 75 R HN 0.161 nan 8.270 nan 0.000 0.505 76 V N 1.585 121.559 119.914 0.099 0.000 2.307 76 V HA -0.212 3.908 4.120 -0.000 0.000 0.245 76 V C 2.380 178.505 176.094 0.052 0.000 1.045 76 V CA 1.931 64.308 62.300 0.127 0.000 1.024 76 V CB -0.580 31.409 31.823 0.277 0.000 0.651 76 V HN 0.776 nan 8.190 nan 0.000 0.449 77 V N -1.435 118.482 119.914 0.006 0.000 2.370 77 V HA -0.312 3.808 4.120 -0.000 0.000 0.252 77 V C 2.205 178.204 176.094 -0.158 0.000 1.068 77 V CA 2.663 64.895 62.300 -0.112 0.000 1.061 77 V CB -1.903 29.864 31.823 -0.093 0.000 0.656 77 V HN 0.549 nan 8.190 nan 0.000 0.455 78 T N 0.888 115.370 114.554 -0.119 0.000 2.737 78 T HA -0.023 4.327 4.350 -0.000 0.000 0.265 78 T C 2.202 176.801 174.700 -0.169 0.000 1.038 78 T CA 1.988 63.991 62.100 -0.162 0.000 1.144 78 T CB -0.571 68.177 68.868 -0.200 0.000 0.866 78 T HN 0.762 nan 8.240 nan 0.000 0.434 79 A N 1.934 124.671 122.820 -0.138 0.000 1.902 79 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 79 A C 2.138 179.631 177.584 -0.152 0.000 1.181 79 A CA 2.137 54.095 52.037 -0.132 0.000 0.623 79 A CB -0.963 17.981 19.000 -0.094 0.000 0.818 79 A HN 0.550 nan 8.150 nan 0.000 0.443 80 N N -0.503 118.072 118.700 -0.208 0.000 2.043 80 N HA -0.194 4.546 4.740 -0.000 0.000 0.193 80 N C 1.966 177.319 175.510 -0.262 0.000 1.037 80 N CA 1.858 54.708 53.050 -0.333 0.000 0.851 80 N CB -0.226 37.801 38.487 -0.767 0.000 1.027 80 N HN 0.381 nan 8.380 nan 0.000 0.422 81 R N 0.055 120.415 120.500 -0.235 0.000 2.088 81 R HA -0.113 4.227 4.340 -0.000 0.000 0.232 81 R C 2.332 178.558 176.300 -0.122 0.000 1.136 81 R CA 1.830 57.828 56.100 -0.170 0.000 0.926 81 R CB -0.769 29.441 30.300 -0.150 0.000 0.837 81 R HN 0.449 nan 8.270 nan 0.000 0.429 82 M N 0.641 120.168 119.600 -0.122 0.000 2.089 82 M HA -0.244 4.236 4.480 -0.000 0.000 0.257 82 M C 2.503 178.762 176.300 -0.068 0.000 1.071 82 M CA 1.838 57.083 55.300 -0.092 0.000 1.096 82 M CB -0.592 31.942 32.600 -0.110 0.000 1.330 82 M HN 0.131 nan 8.290 nan 0.000 0.403 83 L N 0.394 121.565 121.223 -0.086 0.000 1.994 83 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 83 L C 2.737 179.590 176.870 -0.029 0.000 1.071 83 L CA 1.754 56.554 54.840 -0.067 0.000 0.745 83 L CB -0.718 41.291 42.059 -0.084 0.000 0.892 83 L HN 0.372 nan 8.230 nan 0.000 0.431 84 K N -0.131 120.245 120.400 -0.041 0.000 2.057 84 K HA -0.228 4.092 4.320 -0.000 0.000 0.207 84 K C 1.888 178.531 176.600 0.071 0.000 1.049 84 K CA 1.518 57.810 56.287 0.009 0.000 0.931 84 K CB -0.358 32.118 32.500 -0.040 0.000 0.714 84 K HN 0.376 nan 8.250 nan 0.000 0.440 85 Q N 0.285 120.103 119.800 0.031 0.000 2.224 85 Q HA -0.085 4.255 4.340 -0.000 0.000 0.203 85 Q C 2.194 178.288 176.000 0.157 0.000 0.970 85 Q CA 1.570 57.418 55.803 0.075 0.000 0.865 85 Q CB -0.121 28.625 28.738 0.012 0.000 0.922 85 Q HN 0.513 nan 8.270 nan 0.000 0.445 86 M N 0.363 120.034 119.600 0.117 0.000 2.134 86 M HA -0.120 4.360 4.480 -0.000 0.000 0.262 86 M C 1.873 178.312 176.300 0.231 0.000 1.076 86 M CA 1.295 56.692 55.300 0.161 0.000 1.143 86 M CB 0.040 32.676 32.600 0.061 0.000 1.346 86 M HN 0.182 nan 8.290 nan 0.000 0.421 87 L N -0.041 121.266 121.223 0.141 0.000 2.013 87 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 87 L C 2.546 179.544 176.870 0.213 0.000 1.073 87 L CA 1.682 56.602 54.840 0.133 0.000 0.753 87 L CB -0.935 41.169 42.059 0.075 0.000 0.890 87 L HN 0.366 nan 8.230 nan 0.000 0.432 88 F N 0.905 120.921 119.950 0.110 0.000 2.126 88 F HA -0.272 4.255 4.527 -0.000 0.000 0.299 88 F C 2.815 178.690 175.800 0.125 0.000 1.096 88 F CA 1.757 59.825 58.000 0.114 0.000 1.255 88 F CB -0.282 38.761 39.000 0.071 0.000 0.997 88 F HN -0.103 nan 8.300 nan 0.000 0.479 89 R N -1.084 119.551 120.500 0.224 0.000 2.159 89 R HA -0.217 4.122 4.340 -0.000 0.000 0.237 89 R C 1.013 177.242 176.300 -0.119 0.000 1.131 89 R CA 1.623 57.763 56.100 0.065 0.000 0.982 89 R CB -0.516 29.868 30.300 0.140 0.000 0.868 89 R HN 0.412 nan 8.270 nan 0.000 0.453 90 Y N 0.529 120.814 120.300 -0.025 0.000 2.532 90 Y HA 0.261 4.811 4.550 -0.000 0.000 0.283 90 Y C 0.157 176.113 175.900 0.092 0.000 1.181 90 Y CA -0.421 57.695 58.100 0.026 0.000 1.256 90 Y CB 0.438 38.925 38.460 0.044 0.000 1.112 90 Y HN -0.080 nan 8.280 nan 0.000 0.521 91 R N 0.383 120.902 120.500 0.032 0.000 3.569 91 R HA -0.266 4.074 4.340 -0.000 0.000 0.260 91 R C 1.348 177.682 176.300 0.057 0.000 1.078 91 R CA 0.993 57.110 56.100 0.028 0.000 0.716 91 R CB -2.141 28.198 30.300 0.065 0.000 1.088 91 R HN 0.777 nan 8.270 nan 0.000 0.473 92 G N -2.068 106.653 108.800 -0.132 0.000 2.194 92 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.236 92 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.236 92 G C 0.598 175.272 174.900 -0.377 0.000 0.987 92 G CA 0.263 45.012 45.100 -0.584 0.000 0.635 92 G HN 0.416 nan 8.290 nan 0.000 0.520 93 Y N 0.406 120.676 120.300 -0.050 0.000 2.439 93 Y HA 0.343 4.893 4.550 -0.000 0.000 0.292 93 Y C 1.963 177.842 175.900 -0.036 0.000 1.130 93 Y CA 0.745 58.840 58.100 -0.009 0.000 1.254 93 Y CB 0.243 38.741 38.460 0.063 0.000 1.000 93 Y HN 0.313 nan 8.280 nan 0.000 0.554 94 I N 1.061 121.664 120.570 0.054 0.000 2.269 94 I HA 0.120 4.290 4.170 -0.000 0.000 0.293 94 I C 0.914 176.980 176.117 -0.085 0.000 1.106 94 I CA -0.312 60.948 61.300 -0.065 0.000 1.248 94 I CB 0.438 38.324 38.000 -0.190 0.000 1.444 94 I HN 0.091 nan 8.210 nan 0.000 0.497 95 G N 6.055 114.811 108.800 -0.074 0.000 2.924 95 G HA2 0.376 4.336 3.960 -0.000 0.000 0.273 95 G HA3 0.376 4.336 3.960 -0.000 0.000 0.273 95 G C 0.215 175.076 174.900 -0.066 0.000 0.734 95 G CA -0.192 44.861 45.100 -0.079 0.000 2.065 95 G HN 0.669 nan 8.290 nan 0.000 0.580 96 A N 1.132 123.909 122.820 -0.072 0.000 2.311 96 A HA 0.815 5.135 4.320 -0.000 0.000 0.306 96 A C 0.139 177.688 177.584 -0.059 0.000 1.189 96 A CA -0.312 51.685 52.037 -0.066 0.000 0.791 96 A CB 1.301 20.251 19.000 -0.084 0.000 1.172 96 A HN 1.210 nan 8.150 nan 0.000 0.481 97 A N 3.482 126.266 122.820 -0.060 0.000 2.258 97 A HA 0.722 5.042 4.320 -0.000 0.000 0.316 97 A C -0.569 176.957 177.584 -0.098 0.000 1.279 97 A CA -0.317 51.657 52.037 -0.104 0.000 0.876 97 A CB 0.170 19.114 19.000 -0.094 0.000 1.170 97 A HN 0.821 nan 8.150 nan 0.000 0.520 98 L N 2.316 123.466 121.223 -0.122 0.000 2.354 98 L HA 0.657 4.997 4.340 -0.000 0.000 0.269 98 L C -0.772 176.064 176.870 -0.057 0.000 1.005 98 L CA -1.119 53.684 54.840 -0.062 0.000 0.819 98 L CB 2.194 44.228 42.059 -0.041 0.000 1.311 98 L HN 0.330 nan 8.230 nan 0.000 0.423 99 V N 3.513 123.432 119.914 0.009 0.000 2.304 99 V HA 0.316 4.436 4.120 -0.000 0.000 0.278 99 V C -0.396 175.750 176.094 0.086 0.000 1.018 99 V CA -0.354 61.971 62.300 0.041 0.000 0.814 99 V CB 1.640 33.499 31.823 0.061 0.000 1.021 99 V HN 0.418 nan 8.190 nan 0.000 0.440 100 L N 4.910 126.195 121.223 0.103 0.000 2.289 100 L HA 0.938 5.278 4.340 -0.000 0.000 0.285 100 L C 0.393 177.358 176.870 0.159 0.000 1.049 100 L CA 0.472 55.391 54.840 0.131 0.000 0.804 100 L CB 1.340 43.480 42.059 0.135 0.000 1.195 100 L HN 0.649 nan 8.230 nan 0.000 0.428 101 G N 2.338 111.231 108.800 0.155 0.000 2.719 101 G HA2 0.726 4.686 3.960 -0.000 0.000 0.298 101 G HA3 0.726 4.686 3.960 -0.000 0.000 0.298 101 G C -1.071 173.920 174.900 0.152 0.000 1.411 101 G CA -0.109 45.075 45.100 0.140 0.000 0.991 101 G HN 0.990 nan 8.290 nan 0.000 0.509 102 G N -1.274 107.600 108.800 0.124 0.000 2.441 102 G HA2 0.630 4.590 3.960 -0.000 0.000 0.294 102 G HA3 0.630 4.590 3.960 -0.000 0.000 0.294 102 G C -1.832 173.108 174.900 0.067 0.000 1.393 102 G CA -0.327 44.844 45.100 0.119 0.000 0.796 102 G HN 1.232 nan 8.290 nan 0.000 0.494 103 V N 1.052 121.000 119.914 0.057 0.000 2.448 103 V HA 0.538 4.658 4.120 -0.000 0.000 0.295 103 V C -0.716 175.404 176.094 0.044 0.000 1.025 103 V CA -0.834 61.469 62.300 0.005 0.000 0.859 103 V CB 1.540 33.350 31.823 -0.022 0.000 0.988 103 V HN 0.697 nan 8.190 nan 0.000 0.431 104 D N 2.066 122.492 120.400 0.044 0.000 2.549 104 D HA 0.428 5.068 4.640 -0.000 0.000 0.270 104 D C 0.999 177.327 176.300 0.046 0.000 1.181 104 D CA -0.500 53.553 54.000 0.087 0.000 1.070 104 D CB 2.327 43.244 40.800 0.196 0.000 1.154 104 D HN 0.190 nan 8.370 nan 0.000 0.602 105 V N 0.058 120.008 119.914 0.060 0.000 2.871 105 V HA -0.106 4.014 4.120 -0.000 0.000 0.256 105 V C 1.862 177.980 176.094 0.039 0.000 1.082 105 V CA 1.478 63.802 62.300 0.041 0.000 1.105 105 V CB -0.199 31.651 31.823 0.044 0.000 0.713 105 V HN 0.515 nan 8.190 nan 0.000 0.473 106 T N -0.336 114.262 114.554 0.073 0.000 3.107 106 T HA 0.474 4.824 4.350 -0.000 0.000 0.249 106 T C 0.779 175.478 174.700 -0.003 0.000 1.096 106 T CA 0.919 63.074 62.100 0.092 0.000 1.012 106 T CB 0.192 69.189 68.868 0.215 0.000 0.977 106 T HN 0.763 nan 8.240 nan 0.000 0.527 107 G N 2.315 111.068 108.800 -0.078 0.000 2.409 107 G HA2 -0.008 3.951 3.960 -0.000 0.000 0.421 107 G HA3 -0.008 3.951 3.960 -0.000 0.000 0.421 107 G C -3.203 171.475 174.900 -0.371 0.000 1.259 107 G CA -1.150 43.816 45.100 -0.224 0.000 1.011 107 G HN 0.044 nan 8.290 nan 0.000 0.497 108 P HA 0.371 nan 4.420 nan 0.000 0.286 108 P C -1.111 175.885 177.300 -0.508 0.000 1.269 108 P CA 0.140 63.040 63.100 -0.333 0.000 0.787 108 P CB 0.856 32.389 31.700 -0.279 0.000 0.920 109 H N 2.625 121.645 119.070 -0.084 0.000 2.600 109 H HA 0.451 5.007 4.556 -0.000 0.000 0.357 109 H C -0.719 174.508 175.328 -0.168 0.000 1.106 109 H CA -0.701 55.244 56.048 -0.171 0.000 1.193 109 H CB 2.269 31.945 29.762 -0.142 0.000 1.594 109 H HN 0.303 nan 8.280 nan 0.000 0.526 110 L N 4.379 125.510 121.223 -0.153 0.000 2.372 110 L HA 0.367 4.706 4.340 -0.000 0.000 0.273 110 L C -1.710 175.045 176.870 -0.191 0.000 0.989 110 L CA -0.368 54.414 54.840 -0.095 0.000 0.841 110 L CB 0.546 42.576 42.059 -0.048 0.000 1.225 110 L HN 0.461 nan 8.230 nan 0.000 0.414 111 Y N 1.794 122.117 120.300 0.038 0.000 2.524 111 Y HA 0.692 5.242 4.550 -0.000 0.000 0.344 111 Y C 0.211 176.106 175.900 -0.007 0.000 1.012 111 Y CA -0.730 57.377 58.100 0.012 0.000 1.068 111 Y CB 2.474 40.934 38.460 0.000 0.000 1.249 111 Y HN 0.600 nan 8.280 nan 0.000 0.468 112 S N 2.795 118.595 115.700 0.168 0.000 2.478 112 S HA 0.769 5.239 4.470 -0.000 0.000 0.312 112 S C -1.107 173.481 174.600 -0.020 0.000 1.094 112 S CA -0.663 57.541 58.200 0.007 0.000 1.081 112 S CB 0.540 63.714 63.200 -0.043 0.000 1.007 112 S HN 0.541 nan 8.310 nan 0.000 0.475 113 I N 3.194 123.694 120.570 -0.117 0.000 2.406 113 I HA 0.409 4.579 4.170 -0.000 0.000 0.290 113 I C -1.040 174.977 176.117 -0.167 0.000 0.999 113 I CA -0.917 60.348 61.300 -0.058 0.000 1.124 113 I CB 1.224 39.203 38.000 -0.034 0.000 1.289 113 I HN 0.628 nan 8.210 nan 0.000 0.441 114 Y N 6.589 126.912 120.300 0.039 0.000 2.403 114 Y HA 0.288 4.838 4.550 -0.000 0.000 0.323 114 Y C -1.301 174.609 175.900 0.018 0.000 1.226 114 Y CA -1.751 56.371 58.100 0.037 0.000 1.235 114 Y CB 0.458 38.956 38.460 0.064 0.000 1.248 114 Y HN 0.419 nan 8.280 nan 0.000 0.489 115 P HA -0.255 nan 4.420 nan 0.000 0.217 115 P C 0.884 178.134 177.300 -0.083 0.000 1.148 115 P CA 2.006 65.085 63.100 -0.036 0.000 0.828 115 P CB 0.278 31.903 31.700 -0.125 0.000 0.783 116 H N -1.280 117.854 119.070 0.106 0.000 2.547 116 H HA 0.138 4.694 4.556 -0.000 0.000 0.272 116 H C 1.598 177.035 175.328 0.182 0.000 0.989 116 H CA 1.471 57.569 56.048 0.083 0.000 1.214 116 H CB -0.072 29.719 29.762 0.048 0.000 1.389 116 H HN 0.276 nan 8.280 nan 0.000 0.577 117 G N 0.932 109.903 108.800 0.285 0.000 2.168 117 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.197 117 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.197 117 G C 0.387 175.421 174.900 0.223 0.000 0.997 117 G CA 0.345 45.617 45.100 0.287 0.000 0.658 117 G HN 0.529 nan 8.290 nan 0.000 0.513 118 S N -0.016 115.822 115.700 0.230 0.000 2.646 118 S HA 0.851 5.321 4.470 -0.000 0.000 0.276 118 S C 0.116 174.833 174.600 0.196 0.000 1.222 118 S CA 0.560 58.856 58.200 0.159 0.000 1.014 118 S CB 2.244 65.512 63.200 0.114 0.000 0.991 118 S HN 1.593 nan 8.310 nan 0.000 0.533 119 T N -1.224 113.407 114.554 0.129 0.000 2.906 119 T HA 0.651 5.001 4.350 -0.000 0.000 0.295 119 T C -1.786 173.018 174.700 0.173 0.000 1.075 119 T CA -0.870 61.315 62.100 0.142 0.000 1.005 119 T CB 1.702 70.573 68.868 0.006 0.000 1.136 119 T HN 0.559 nan 8.240 nan 0.000 0.498 120 D N 1.050 121.580 120.400 0.218 0.000 2.649 120 D HA 0.323 4.963 4.640 -0.000 0.000 0.249 120 D C -0.883 175.543 176.300 0.211 0.000 1.112 120 D CA -0.557 53.553 54.000 0.183 0.000 0.850 120 D CB 2.452 43.348 40.800 0.161 0.000 1.399 120 D HN 0.558 nan 8.370 nan 0.000 0.503 121 K N 3.482 123.973 120.400 0.151 0.000 2.292 121 K HA 0.498 4.818 4.320 -0.000 0.000 0.270 121 K C -1.049 175.512 176.600 -0.065 0.000 1.062 121 K CA -0.295 55.992 56.287 0.000 0.000 0.916 121 K CB 0.370 32.876 32.500 0.009 0.000 1.166 121 K HN 0.401 nan 8.250 nan 0.000 0.458 122 L N 5.183 126.341 121.223 -0.109 0.000 2.415 122 L HA 0.431 4.771 4.340 -0.000 0.000 0.256 122 L C -1.662 175.123 176.870 -0.141 0.000 1.010 122 L CA -1.933 52.823 54.840 -0.139 0.000 0.826 122 L CB 2.481 44.425 42.059 -0.192 0.000 1.405 122 L HN 0.469 nan 8.230 nan 0.000 0.410 123 P HA -0.097 nan 4.420 nan 0.000 0.223 123 P C -0.817 176.457 177.300 -0.044 0.000 1.151 123 P CA 1.262 64.340 63.100 -0.036 0.000 0.787 123 P CB 0.060 31.797 31.700 0.062 0.000 0.788 124 Y N -1.974 118.126 120.300 -0.333 0.000 2.424 124 Y HA 0.583 5.133 4.550 -0.000 0.000 0.323 124 Y C -1.152 174.722 175.900 -0.044 0.000 1.174 124 Y CA -1.779 56.124 58.100 -0.328 0.000 1.060 124 Y CB 0.835 38.794 38.460 -0.834 0.000 1.314 124 Y HN -0.140 nan 8.280 nan 0.000 0.439 125 V N -0.239 119.786 119.914 0.184 0.000 3.159 125 V HA 1.022 5.142 4.120 -0.000 0.000 0.308 125 V C -0.786 175.451 176.094 0.237 0.000 1.190 125 V CA -0.323 62.061 62.300 0.140 0.000 1.037 125 V CB 1.673 33.519 31.823 0.038 0.000 1.060 125 V HN 1.404 nan 8.190 nan 0.000 0.437 126 T N 0.068 114.687 114.554 0.107 0.000 2.900 126 T HA 0.865 5.214 4.350 -0.000 0.000 0.303 126 T C -0.921 173.780 174.700 0.001 0.000 1.142 126 T CA -0.808 61.316 62.100 0.040 0.000 1.007 126 T CB 2.037 70.884 68.868 -0.035 0.000 1.156 126 T HN 0.972 nan 8.240 nan 0.000 0.490 127 M N 0.614 120.203 119.600 -0.018 0.000 2.683 127 M HA 0.795 5.275 4.480 -0.000 0.000 0.274 127 M C 0.400 176.690 176.300 -0.017 0.000 1.272 127 M CA 0.143 55.421 55.300 -0.036 0.000 0.833 127 M CB 1.344 33.889 32.600 -0.092 0.000 1.708 127 M HN 1.687 nan 8.290 nan 0.000 0.463 128 G N 0.797 109.593 108.800 -0.006 0.000 2.712 128 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.683 128 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.683 128 G C 0.346 175.248 174.900 0.003 0.000 1.320 128 G CA 0.146 45.245 45.100 -0.001 0.000 0.847 128 G HN 1.095 nan 8.290 nan 0.000 0.553 129 S N -1.051 114.649 115.700 0.001 0.000 2.419 129 S HA 0.067 4.537 4.470 -0.000 0.000 0.235 129 S C 2.245 176.841 174.600 -0.006 0.000 1.019 129 S CA 2.027 60.228 58.200 0.001 0.000 0.982 129 S CB -0.149 63.050 63.200 -0.001 0.000 0.789 129 S HN 2.183 nan 8.310 nan 0.000 0.490 130 G N 1.141 109.931 108.800 -0.018 0.000 3.141 130 G HA2 0.185 4.145 3.960 -0.000 0.000 0.218 130 G HA3 0.185 4.145 3.960 -0.000 0.000 0.218 130 G C 1.334 176.210 174.900 -0.040 0.000 1.170 130 G CA 0.407 45.489 45.100 -0.030 0.000 0.769 130 G HN 0.670 nan 8.290 nan 0.000 0.546 131 S N 0.550 116.233 115.700 -0.027 0.000 2.383 131 S HA -0.068 4.402 4.470 -0.000 0.000 0.229 131 S C 2.193 176.772 174.600 -0.035 0.000 1.030 131 S CA 0.573 58.753 58.200 -0.033 0.000 1.002 131 S CB -0.295 62.904 63.200 -0.001 0.000 0.829 131 S HN 0.200 nan 8.310 nan 0.000 0.467 132 L N 1.203 122.418 121.223 -0.013 0.000 2.093 132 L HA 0.002 4.342 4.340 -0.000 0.000 0.208 132 L C 3.219 180.077 176.870 -0.020 0.000 1.085 132 L CA 1.464 56.301 54.840 -0.004 0.000 0.755 132 L CB -1.563 40.501 42.059 0.009 0.000 0.904 132 L HN 0.531 nan 8.230 nan 0.000 0.435 133 A N 0.282 123.085 122.820 -0.029 0.000 1.873 133 A HA -0.123 4.197 4.320 -0.000 0.000 0.215 133 A C 2.572 180.110 177.584 -0.075 0.000 1.186 133 A CA 1.717 53.736 52.037 -0.031 0.000 0.616 133 A CB -0.590 18.398 19.000 -0.020 0.000 0.823 133 A HN 0.381 nan 8.150 nan 0.000 0.442 134 A N -0.943 121.797 122.820 -0.134 0.000 1.877 134 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 134 A C 2.179 179.531 177.584 -0.387 0.000 1.186 134 A CA 2.368 54.235 52.037 -0.283 0.000 0.620 134 A CB -0.562 18.242 19.000 -0.327 0.000 0.822 134 A HN 0.574 nan 8.150 nan 0.000 0.443 135 M N 0.406 119.867 119.600 -0.231 0.000 2.260 135 M HA -0.099 4.381 4.480 -0.000 0.000 0.261 135 M C 1.976 178.290 176.300 0.024 0.000 1.066 135 M CA 1.443 56.695 55.300 -0.080 0.000 1.082 135 M CB -0.683 31.933 32.600 0.027 0.000 1.388 135 M HN 0.411 nan 8.290 nan 0.000 0.419 136 A N -1.027 121.787 122.820 -0.010 0.000 1.873 136 A HA -0.087 4.233 4.320 -0.000 0.000 0.215 136 A C 2.162 179.781 177.584 0.058 0.000 1.186 136 A CA 1.903 53.962 52.037 0.037 0.000 0.616 136 A CB -1.230 17.783 19.000 0.020 0.000 0.823 136 A HN 0.348 nan 8.150 nan 0.000 0.442 137 V N -0.449 119.470 119.914 0.008 0.000 2.231 137 V HA -0.344 3.776 4.120 -0.000 0.000 0.250 137 V C 2.365 178.583 176.094 0.207 0.000 1.058 137 V CA 2.389 64.727 62.300 0.064 0.000 1.022 137 V CB -1.121 30.703 31.823 0.002 0.000 0.640 137 V HN 0.641 nan 8.190 nan 0.000 0.445 138 F N -0.183 119.791 119.950 0.040 0.000 2.043 138 F HA -0.219 4.308 4.527 -0.000 0.000 0.297 138 F C 2.804 178.569 175.800 -0.058 0.000 1.121 138 F CA 1.362 59.335 58.000 -0.045 0.000 1.199 138 F CB -0.402 38.587 39.000 -0.018 0.000 0.968 138 F HN 0.170 nan 8.300 nan 0.000 0.478 139 E N 0.229 120.600 120.200 0.285 0.000 2.219 139 E HA -0.266 4.084 4.350 -0.000 0.000 0.198 139 E C 1.365 178.054 176.600 0.148 0.000 0.998 139 E CA 1.637 58.170 56.400 0.221 0.000 0.818 139 E CB -0.478 29.347 29.700 0.209 0.000 0.741 139 E HN 0.489 nan 8.360 nan 0.000 0.477 140 D N 0.080 120.558 120.400 0.130 0.000 2.216 140 D HA -0.025 4.615 4.640 -0.000 0.000 0.208 140 D C 0.205 176.554 176.300 0.081 0.000 0.960 140 D CA 0.745 54.801 54.000 0.094 0.000 0.861 140 D CB 0.331 41.177 40.800 0.078 0.000 0.985 140 D HN -0.071 nan 8.370 nan 0.000 0.493 141 K N -0.113 120.346 120.400 0.098 0.000 3.122 141 K HA 0.199 4.519 4.320 -0.000 0.000 0.193 141 K C -1.068 175.563 176.600 0.052 0.000 1.141 141 K CA -0.541 55.784 56.287 0.063 0.000 0.975 141 K CB 0.819 33.358 32.500 0.064 0.000 1.173 141 K HN 0.042 nan 8.250 nan 0.000 0.546 142 F N 0.969 120.836 119.950 -0.139 0.000 2.495 142 F HA 0.521 5.048 4.527 -0.000 0.000 0.327 142 F C -0.814 174.876 175.800 -0.182 0.000 1.103 142 F CA -0.728 57.109 58.000 -0.272 0.000 0.949 142 F CB 1.197 39.829 39.000 -0.613 0.000 1.142 142 F HN -0.050 nan 8.300 nan 0.000 0.457 143 R N 5.582 125.303 120.500 -1.299 0.000 2.673 143 R HA 0.467 4.807 4.340 -0.000 0.000 0.281 143 R C -2.781 172.792 176.300 -1.211 0.000 0.991 143 R CA -1.999 53.557 56.100 -0.907 0.000 0.896 143 R CB 2.160 32.192 30.300 -0.447 0.000 1.201 143 R HN 0.396 nan 8.270 nan 0.000 0.457 144 P HA 0.049 nan 4.420 nan 0.000 0.278 144 P C -0.783 176.403 177.300 -0.190 0.000 1.238 144 P CA 0.062 62.986 63.100 -0.292 0.000 0.794 144 P CB 0.615 32.291 31.700 -0.040 0.000 0.955 145 D N -0.821 119.529 120.400 -0.083 0.000 3.041 145 D HA -0.141 4.499 4.640 -0.000 0.000 0.220 145 D C 0.452 176.736 176.300 -0.026 0.000 1.157 145 D CA 0.846 54.829 54.000 -0.028 0.000 0.876 145 D CB -1.560 39.220 40.800 -0.033 0.000 1.107 145 D HN 0.468 nan 8.370 nan 0.000 0.422 146 M N 0.213 119.767 119.600 -0.077 0.000 2.231 146 M HA -0.031 4.449 4.480 -0.000 0.000 0.299 146 M C 1.195 177.483 176.300 -0.020 0.000 1.076 146 M CA 0.813 56.055 55.300 -0.097 0.000 1.152 146 M CB 0.420 32.920 32.600 -0.167 0.000 1.414 146 M HN -0.169 nan 8.290 nan 0.000 0.439 147 E N 1.019 121.167 120.200 -0.087 0.000 2.345 147 E HA 0.029 4.379 4.350 -0.000 0.000 0.259 147 E C 0.525 176.934 176.600 -0.318 0.000 1.117 147 E CA -0.088 56.255 56.400 -0.096 0.000 0.913 147 E CB 0.765 30.420 29.700 -0.075 0.000 1.057 147 E HN 0.661 nan 8.360 nan 0.000 0.432 148 E N 1.442 121.399 120.200 -0.405 0.000 2.068 148 E HA -0.283 4.067 4.350 -0.000 0.000 0.207 148 E C 1.126 177.472 176.600 -0.424 0.000 1.032 148 E CA 1.733 57.727 56.400 -0.676 0.000 0.839 148 E CB 0.183 29.698 29.700 -0.309 0.000 0.758 148 E HN 0.323 nan 8.360 nan 0.000 0.457 149 E N 0.190 120.258 120.200 -0.220 0.000 2.153 149 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 149 E C 1.854 178.378 176.600 -0.126 0.000 0.988 149 E CA 1.029 57.350 56.400 -0.132 0.000 0.811 149 E CB -0.210 29.449 29.700 -0.067 0.000 0.746 149 E HN 0.505 nan 8.360 nan 0.000 0.466 150 E N -0.215 119.895 120.200 -0.150 0.000 2.347 150 E HA -0.046 4.304 4.350 -0.000 0.000 0.196 150 E C 1.507 178.024 176.600 -0.139 0.000 1.008 150 E CA 0.692 57.019 56.400 -0.122 0.000 0.852 150 E CB 0.201 29.830 29.700 -0.119 0.000 0.783 150 E HN 0.180 nan 8.360 nan 0.000 0.505 151 A N 0.771 123.466 122.820 -0.209 0.000 1.970 151 A HA 0.061 4.381 4.320 -0.000 0.000 0.204 151 A C 1.911 179.402 177.584 -0.155 0.000 1.325 151 A CA 0.457 52.386 52.037 -0.180 0.000 0.767 151 A CB -0.197 18.655 19.000 -0.246 0.000 0.949 151 A HN 0.104 nan 8.150 nan 0.000 0.481 152 K N 0.839 121.097 120.400 -0.236 0.000 2.374 152 K HA -0.247 4.072 4.320 -0.000 0.000 0.202 152 K C 1.352 177.837 176.600 -0.192 0.000 1.044 152 K CA 1.957 58.100 56.287 -0.239 0.000 0.933 152 K CB -0.333 32.031 32.500 -0.227 0.000 0.745 152 K HN 0.814 nan 8.250 nan 0.000 0.474 153 N N -1.210 117.448 118.700 -0.070 0.000 2.332 153 N HA -0.075 4.665 4.740 -0.000 0.000 0.190 153 N C 1.748 177.289 175.510 0.052 0.000 1.117 153 N CA -0.026 53.039 53.050 0.025 0.000 0.883 153 N CB -0.040 38.485 38.487 0.063 0.000 1.089 153 N HN 0.025 nan 8.380 nan 0.000 0.480 154 L N 1.172 122.422 121.223 0.045 0.000 2.093 154 L HA 0.093 4.432 4.340 -0.000 0.000 0.208 154 L C 1.761 178.780 176.870 0.248 0.000 1.085 154 L CA 1.237 56.153 54.840 0.127 0.000 0.755 154 L CB -0.306 41.807 42.059 0.090 0.000 0.904 154 L HN 0.089 nan 8.230 nan 0.000 0.435 155 V N -0.346 119.682 119.914 0.190 0.000 2.453 155 V HA -0.176 3.944 4.120 -0.000 0.000 0.247 155 V C 2.637 178.794 176.094 0.105 0.000 1.048 155 V CA 1.541 63.987 62.300 0.243 0.000 1.049 155 V CB -0.731 31.171 31.823 0.131 0.000 0.672 155 V HN 0.728 nan 8.190 nan 0.000 0.457 156 S N -0.562 115.159 115.700 0.035 0.000 2.481 156 S HA -0.154 4.315 4.470 -0.000 0.000 0.231 156 S C 1.790 176.449 174.600 0.097 0.000 0.996 156 S CA 1.340 59.578 58.200 0.063 0.000 0.942 156 S CB -0.230 63.063 63.200 0.155 0.000 0.768 156 S HN 0.732 nan 8.310 nan 0.000 0.520 157 E N 1.184 121.445 120.200 0.101 0.000 2.170 157 E HA 0.118 4.468 4.350 -0.000 0.000 0.191 157 E C 2.024 178.658 176.600 0.057 0.000 0.981 157 E CA 0.666 57.123 56.400 0.095 0.000 0.830 157 E CB -0.222 29.539 29.700 0.101 0.000 0.775 157 E HN 0.657 nan 8.360 nan 0.000 0.470 158 A N 1.114 123.948 122.820 0.024 0.000 1.930 158 A HA -0.035 4.284 4.320 -0.000 0.000 0.215 158 A C 1.962 179.478 177.584 -0.112 0.000 1.176 158 A CA 0.468 52.429 52.037 -0.127 0.000 0.632 158 A CB -0.162 18.574 19.000 -0.440 0.000 0.819 158 A HN 0.247 nan 8.150 nan 0.000 0.445 159 I N 0.006 120.544 120.570 -0.054 0.000 2.676 159 I HA -0.133 4.037 4.170 -0.000 0.000 0.259 159 I C 2.624 178.702 176.117 -0.065 0.000 1.194 159 I CA 1.211 62.478 61.300 -0.055 0.000 1.473 159 I CB -1.370 36.616 38.000 -0.024 0.000 1.096 159 I HN 0.363 nan 8.210 nan 0.000 0.443 160 A N 0.938 123.748 122.820 -0.018 0.000 1.874 160 A HA 0.062 4.382 4.320 -0.000 0.000 0.214 160 A C 2.608 180.213 177.584 0.036 0.000 1.189 160 A CA 1.298 53.337 52.037 0.004 0.000 0.615 160 A CB -0.648 18.439 19.000 0.146 0.000 0.830 160 A HN 0.335 nan 8.150 nan 0.000 0.443 161 A N -0.152 122.703 122.820 0.058 0.000 1.917 161 A HA 0.011 4.331 4.320 -0.000 0.000 0.219 161 A C 2.375 179.969 177.584 0.016 0.000 1.182 161 A CA 2.235 54.312 52.037 0.067 0.000 0.633 161 A CB -1.440 17.567 19.000 0.011 0.000 0.819 161 A HN 0.715 nan 8.150 nan 0.000 0.448 162 G N -0.191 108.579 108.800 -0.050 0.000 2.453 162 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.215 162 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.215 162 G C 1.540 176.374 174.900 -0.110 0.000 1.201 162 G CA 0.992 46.050 45.100 -0.069 0.000 0.784 162 G HN 0.450 nan 8.290 nan 0.000 0.545 163 I N -0.116 120.326 120.570 -0.213 0.000 2.143 163 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 163 I C 2.585 178.438 176.117 -0.441 0.000 1.068 163 I CA 1.582 62.648 61.300 -0.389 0.000 1.326 163 I CB -0.248 37.374 38.000 -0.630 0.000 1.028 163 I HN 0.180 nan 8.210 nan 0.000 0.412 164 F N -0.051 119.897 119.950 -0.003 0.000 2.270 164 F HA -0.034 4.493 4.527 -0.000 0.000 0.295 164 F C 2.218 178.017 175.800 -0.003 0.000 1.087 164 F CA 0.656 58.655 58.000 -0.002 0.000 1.365 164 F CB -0.330 38.669 39.000 -0.001 0.000 1.056 164 F HN 0.063 nan 8.300 nan 0.000 0.506 165 N N -0.149 118.632 118.700 0.134 0.000 2.467 165 N HA -0.053 4.687 4.740 -0.000 0.000 0.184 165 N C -0.405 175.128 175.510 0.037 0.000 1.106 165 N CA 0.632 53.731 53.050 0.081 0.000 0.892 165 N CB -0.081 38.445 38.487 0.066 0.000 0.969 165 N HN 0.259 nan 8.380 nan 0.000 0.454 166 D N 0.156 120.563 120.400 0.011 0.000 2.481 166 D HA 0.191 4.831 4.640 -0.000 0.000 0.246 166 D C 0.957 177.252 176.300 -0.008 0.000 1.109 166 D CA -0.475 53.524 54.000 -0.002 0.000 0.845 166 D CB 1.223 42.014 40.800 -0.015 0.000 1.160 166 D HN -0.182 nan 8.370 nan 0.000 0.534 167 L N 2.934 124.158 121.223 0.003 0.000 2.447 167 L HA 0.046 4.386 4.340 -0.000 0.000 0.225 167 L C 2.053 178.918 176.870 -0.008 0.000 1.148 167 L CA 1.171 56.012 54.840 0.001 0.000 0.808 167 L CB -0.145 41.919 42.059 0.008 0.000 0.928 167 L HN 0.609 nan 8.230 nan 0.000 0.448 168 G N -1.459 107.334 108.800 -0.012 0.000 2.985 168 G HA2 0.038 3.998 3.960 -0.000 0.000 0.209 168 G HA3 0.038 3.998 3.960 -0.000 0.000 0.209 168 G C 0.429 175.314 174.900 -0.025 0.000 1.165 168 G CA 0.020 45.111 45.100 -0.013 0.000 0.776 168 G HN 0.264 nan 8.290 nan 0.000 0.541 169 S N -1.238 114.438 115.700 -0.041 0.000 2.542 169 S HA 0.837 5.306 4.470 -0.000 0.000 0.293 169 S C 0.073 174.613 174.600 -0.101 0.000 1.089 169 S CA -0.081 58.079 58.200 -0.067 0.000 0.961 169 S CB 2.334 65.486 63.200 -0.081 0.000 1.062 169 S HN 0.648 nan 8.310 nan 0.000 0.483 170 G N 0.155 108.886 108.800 -0.115 0.000 2.427 170 G HA2 0.622 4.582 3.960 -0.000 0.000 0.306 170 G HA3 0.622 4.582 3.960 -0.000 0.000 0.306 170 G C -0.534 174.292 174.900 -0.123 0.000 1.280 170 G CA 0.170 45.182 45.100 -0.147 0.000 0.837 170 G HN 1.036 nan 8.290 nan 0.000 0.482 171 S N -1.119 114.519 115.700 -0.103 0.000 3.643 171 S HA -0.203 4.267 4.470 -0.000 0.000 0.630 171 S C 0.431 174.988 174.600 -0.072 0.000 2.469 171 S CA 0.867 59.028 58.200 -0.065 0.000 3.568 171 S CB -1.282 61.894 63.200 -0.040 0.000 0.271 171 S HN 1.105 nan 8.310 nan 0.000 1.199 172 N N 1.503 120.177 118.700 -0.044 0.000 2.381 172 N HA 0.490 5.230 4.740 -0.000 0.000 0.254 172 N C -0.288 175.205 175.510 -0.029 0.000 1.264 172 N CA 0.037 53.069 53.050 -0.031 0.000 0.942 172 N CB 0.020 38.495 38.487 -0.020 0.000 1.190 172 N HN 0.546 nan 8.380 nan 0.000 0.495 173 I N 1.065 121.637 120.570 0.003 0.000 2.354 173 I HA 0.164 4.334 4.170 -0.000 0.000 0.286 173 I C -0.463 175.682 176.117 0.047 0.000 1.007 173 I CA -0.682 60.635 61.300 0.027 0.000 1.167 173 I CB 1.035 39.086 38.000 0.086 0.000 1.320 173 I HN 0.145 nan 8.210 nan 0.000 0.458 174 D N 6.956 127.354 120.400 -0.003 0.000 2.277 174 D HA 0.683 5.323 4.640 -0.000 0.000 0.250 174 D C -0.259 175.999 176.300 -0.071 0.000 1.032 174 D CA -0.174 53.796 54.000 -0.050 0.000 0.947 174 D CB 2.372 43.119 40.800 -0.088 0.000 1.159 174 D HN 0.253 nan 8.370 nan 0.000 0.460 175 L N 0.001 121.140 121.223 -0.141 0.000 2.341 175 L HA 0.611 4.951 4.340 -0.000 0.000 0.254 175 L C -1.020 175.773 176.870 -0.128 0.000 1.040 175 L CA -0.901 53.837 54.840 -0.171 0.000 0.837 175 L CB 2.638 44.473 42.059 -0.373 0.000 1.425 175 L HN 0.404 nan 8.230 nan 0.000 0.414 176 C N 1.579 120.841 119.300 -0.063 0.000 2.705 176 C HA 0.641 5.101 4.460 -0.000 0.000 0.369 176 C C -0.998 173.982 174.990 -0.016 0.000 1.069 176 C CA -0.333 58.677 59.018 -0.013 0.000 1.260 176 C CB 0.901 28.661 27.740 0.035 0.000 1.764 176 C HN 0.462 nan 8.230 nan 0.000 0.469 177 V N 7.286 127.193 119.914 -0.012 0.000 2.459 177 V HA 0.613 4.733 4.120 -0.000 0.000 0.295 177 V C -0.205 175.923 176.094 0.057 0.000 1.029 177 V CA -0.297 62.035 62.300 0.053 0.000 0.874 177 V CB 1.652 33.501 31.823 0.044 0.000 0.985 177 V HN 0.732 nan 8.190 nan 0.000 0.438 178 I N 4.478 125.103 120.570 0.092 0.000 2.468 178 I HA 0.566 4.736 4.170 -0.000 0.000 0.285 178 I C -0.000 176.138 176.117 0.036 0.000 1.039 178 I CA -0.135 61.202 61.300 0.061 0.000 1.074 178 I CB 2.032 40.071 38.000 0.065 0.000 1.228 178 I HN 0.719 nan 8.210 nan 0.000 0.436 179 S N 3.025 118.748 115.700 0.038 0.000 2.671 179 S HA 0.619 5.089 4.470 -0.000 0.000 0.299 179 S C 0.954 175.552 174.600 -0.004 0.000 1.116 179 S CA -0.260 57.936 58.200 -0.007 0.000 0.912 179 S CB 1.851 65.084 63.200 0.055 0.000 1.130 179 S HN 0.632 nan 8.310 nan 0.000 0.501 180 K N 0.527 120.911 120.400 -0.027 0.000 2.444 180 K HA -0.169 4.151 4.320 -0.000 0.000 0.200 180 K C 0.943 177.550 176.600 0.012 0.000 1.045 180 K CA 2.268 58.548 56.287 -0.012 0.000 0.934 180 K CB -1.600 30.886 32.500 -0.023 0.000 0.756 180 K HN 1.007 nan 8.250 nan 0.000 0.477 181 N N -3.282 115.431 118.700 0.022 0.000 1.938 181 N HA 0.110 4.850 4.740 -0.000 0.000 0.225 181 N C -0.231 175.303 175.510 0.040 0.000 1.400 181 N CA -0.236 52.833 53.050 0.031 0.000 0.772 181 N CB 0.538 39.040 38.487 0.026 0.000 1.124 181 N HN 0.344 nan 8.380 nan 0.000 0.513 182 K N 0.360 120.788 120.400 0.046 0.000 2.482 182 K HA 0.604 4.924 4.320 -0.000 0.000 0.257 182 K C -2.030 174.605 176.600 0.058 0.000 0.969 182 K CA -1.067 55.251 56.287 0.052 0.000 0.842 182 K CB 1.683 34.215 32.500 0.054 0.000 1.359 182 K HN 0.025 nan 8.250 nan 0.000 0.441 183 L N 2.799 124.055 121.223 0.054 0.000 2.529 183 L HA 0.394 4.734 4.340 -0.000 0.000 0.258 183 L C -1.970 174.922 176.870 0.037 0.000 1.032 183 L CA -0.113 54.753 54.840 0.042 0.000 0.899 183 L CB 1.328 43.426 42.059 0.066 0.000 1.174 183 L HN 0.558 nan 8.230 nan 0.000 0.458 184 D N 4.138 124.556 120.400 0.031 0.000 2.428 184 D HA 0.226 4.866 4.640 -0.000 0.000 0.221 184 D C -0.835 175.493 176.300 0.047 0.000 1.123 184 D CA 0.240 54.264 54.000 0.040 0.000 0.869 184 D CB 0.598 41.415 40.800 0.028 0.000 1.032 184 D HN 0.316 nan 8.370 nan 0.000 0.506 185 F N 4.178 124.067 119.950 -0.102 0.000 2.499 185 F HA 0.297 4.824 4.527 -0.000 0.000 0.353 185 F C -0.614 175.162 175.800 -0.040 0.000 1.196 185 F CA -0.980 56.945 58.000 -0.125 0.000 1.244 185 F CB -0.110 38.812 39.000 -0.130 0.000 1.577 185 F HN 0.216 nan 8.300 nan 0.000 0.614 186 L N 6.122 127.174 121.223 -0.285 0.000 2.454 186 L HA 0.182 4.522 4.340 -0.000 0.000 0.284 186 L C 1.332 177.950 176.870 -0.421 0.000 1.139 186 L CA -0.367 54.337 54.840 -0.227 0.000 0.911 186 L CB -0.105 41.960 42.059 0.010 0.000 1.262 186 L HN 0.496 nan 8.230 nan 0.000 0.453 187 R N 5.981 126.173 120.500 -0.514 0.000 1.369 187 R HA 0.086 4.425 4.340 -0.000 0.000 0.097 187 R C -1.745 174.439 176.300 -0.193 0.000 0.565 187 R CA 0.098 55.922 56.100 -0.461 0.000 1.907 187 R CB -0.997 29.125 30.300 -0.296 0.000 0.513 187 R HN 0.231 nan 8.270 nan 0.000 0.743 188 P HA -0.033 nan 4.420 nan 0.000 0.261 188 P C -0.994 176.287 177.300 -0.031 0.000 1.203 188 P CA 0.791 63.855 63.100 -0.059 0.000 0.767 188 P CB 0.108 31.775 31.700 -0.056 0.000 0.785 189 Y N 3.398 123.637 120.300 -0.102 0.000 2.500 189 Y HA 0.200 4.750 4.550 -0.000 0.000 0.284 189 Y C 0.181 176.050 175.900 -0.052 0.000 1.118 189 Y CA 0.917 58.967 58.100 -0.084 0.000 1.241 189 Y CB 0.739 39.149 38.460 -0.083 0.000 1.171 189 Y HN 0.174 nan 8.280 nan 0.000 0.540 190 T N -0.029 114.496 114.554 -0.048 0.000 2.864 190 T HA 0.569 4.919 4.350 -0.000 0.000 0.299 190 T C -1.580 173.106 174.700 -0.023 0.000 1.166 190 T CA -0.543 61.510 62.100 -0.079 0.000 1.007 190 T CB 2.310 71.203 68.868 0.042 0.000 1.219 190 T HN -0.257 nan 8.240 nan 0.000 0.506 191 V N 3.411 123.313 119.914 -0.020 0.000 2.811 191 V HA 0.253 4.372 4.120 -0.000 0.000 0.266 191 V C -1.918 174.191 176.094 0.025 0.000 0.872 191 V CA -0.982 61.316 62.300 -0.004 0.000 0.992 191 V CB 1.343 33.156 31.823 -0.018 0.000 1.016 191 V HN 0.796 nan 8.190 nan 0.000 0.496 192 P HA 0.169 nan 4.420 nan 0.000 0.256 192 P C -0.174 177.221 177.300 0.157 0.000 1.335 192 P CA 0.232 63.415 63.100 0.139 0.000 0.808 192 P CB 0.298 32.160 31.700 0.271 0.000 1.305 193 N N 0.892 119.642 118.700 0.083 0.000 2.430 193 N HA 0.292 5.032 4.740 -0.000 0.000 0.290 193 N C -0.911 174.624 175.510 0.042 0.000 1.063 193 N CA -0.347 52.749 53.050 0.077 0.000 0.883 193 N CB 2.367 40.885 38.487 0.052 0.000 1.465 193 N HN -0.096 nan 8.380 nan 0.000 0.493 194 K N 0.777 121.202 120.400 0.042 0.000 2.371 194 K HA 0.305 4.625 4.320 -0.000 0.000 0.251 194 K C -0.656 175.959 176.600 0.026 0.000 0.934 194 K CA -0.736 55.567 56.287 0.026 0.000 0.798 194 K CB 1.941 34.454 32.500 0.022 0.000 1.204 194 K HN 0.295 nan 8.250 nan 0.000 0.427 195 K N 2.027 122.440 120.400 0.021 0.000 2.379 195 K HA 0.245 4.564 4.320 -0.000 0.000 0.284 195 K C -0.010 176.603 176.600 0.022 0.000 1.044 195 K CA -0.133 56.166 56.287 0.021 0.000 0.974 195 K CB 0.364 32.875 32.500 0.018 0.000 0.962 195 K HN 0.797 nan 8.250 nan 0.000 0.474 196 G N 2.871 111.685 108.800 0.023 0.000 2.321 196 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.237 196 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.237 196 G C -0.116 174.799 174.900 0.025 0.000 1.282 196 G CA -0.297 44.816 45.100 0.023 0.000 0.886 196 G HN 0.762 nan 8.290 nan 0.000 0.528 197 T N 0.700 115.267 114.554 0.022 0.000 2.758 197 T HA 0.081 4.431 4.350 -0.000 0.000 0.281 197 T C 0.836 175.555 174.700 0.031 0.000 0.963 197 T CA -0.560 61.554 62.100 0.022 0.000 1.201 197 T CB 0.448 69.325 68.868 0.015 0.000 0.906 197 T HN 0.677 nan 8.240 nan 0.000 0.528 198 R N 2.801 123.325 120.500 0.041 0.000 2.526 198 R HA -0.041 4.299 4.340 -0.000 0.000 0.319 198 R C 0.038 176.367 176.300 0.048 0.000 0.888 198 R CA -0.093 56.045 56.100 0.064 0.000 1.127 198 R CB -0.053 30.291 30.300 0.074 0.000 0.888 198 R HN 0.716 nan 8.270 nan 0.000 0.410 199 L N 4.255 125.514 121.223 0.059 0.000 2.611 199 L HA 0.280 4.620 4.340 -0.000 0.000 0.229 199 L C 1.016 177.891 176.870 0.007 0.000 1.137 199 L CA 0.685 55.544 54.840 0.032 0.000 0.901 199 L CB 0.701 42.782 42.059 0.036 0.000 1.098 199 L HN 0.810 nan 8.230 nan 0.000 0.456 200 G N -1.193 107.603 108.800 -0.007 0.000 2.866 200 G HA2 0.642 4.602 3.960 -0.000 0.000 0.289 200 G HA3 0.642 4.602 3.960 -0.000 0.000 0.289 200 G C -1.168 173.484 174.900 -0.413 0.000 1.396 200 G CA -0.736 44.249 45.100 -0.190 0.000 0.848 200 G HN -0.128 nan 8.290 nan 0.000 0.515 201 R N -0.773 119.295 120.500 -0.719 0.000 2.599 201 R HA 0.504 4.844 4.340 -0.000 0.000 0.295 201 R C -1.055 174.659 176.300 -0.976 0.000 0.963 201 R CA -0.633 55.099 56.100 -0.613 0.000 0.883 201 R CB 1.782 31.909 30.300 -0.288 0.000 1.171 201 R HN 0.643 nan 8.270 nan 0.000 0.450 202 Y N -0.319 119.982 120.300 0.002 0.000 2.666 202 Y HA 0.217 4.767 4.550 -0.000 0.000 0.260 202 Y C 0.608 176.509 175.900 0.002 0.000 1.089 202 Y CA -0.565 57.536 58.100 0.002 0.000 1.246 202 Y CB 0.520 38.981 38.460 0.002 0.000 1.353 202 Y HN 0.349 nan 8.280 nan 0.000 0.558 203 R N 1.947 122.493 120.500 0.077 0.000 2.504 203 R HA -0.061 4.279 4.340 -0.000 0.000 0.302 203 R C -0.908 175.423 176.300 0.051 0.000 0.893 203 R CA 0.294 56.427 56.100 0.056 0.000 1.138 203 R CB -0.048 30.265 30.300 0.020 0.000 0.880 203 R HN 0.310 nan 8.270 nan 0.000 0.415 204 C N 5.538 124.869 119.300 0.052 0.000 2.555 204 C HA 0.190 4.650 4.460 -0.000 0.000 0.385 204 C C 0.071 175.077 174.990 0.026 0.000 1.296 204 C CA -0.857 58.186 59.018 0.041 0.000 1.757 204 C CB -0.247 27.516 27.740 0.037 0.000 2.445 204 C HN 0.622 nan 8.230 nan 0.000 0.571 205 E N 1.885 122.097 120.200 0.021 0.000 2.289 205 E HA 0.314 4.663 4.350 -0.000 0.000 0.278 205 E C 0.479 177.086 176.600 0.012 0.000 1.032 205 E CA 0.016 56.423 56.400 0.013 0.000 0.854 205 E CB 0.435 30.140 29.700 0.009 0.000 1.046 205 E HN 0.735 nan 8.360 nan 0.000 0.409 206 K N 1.117 121.523 120.400 0.010 0.000 2.548 206 K HA 0.124 4.444 4.320 -0.000 0.000 0.277 206 K C 1.210 177.815 176.600 0.008 0.000 1.001 206 K CA 0.811 57.103 56.287 0.009 0.000 1.102 206 K CB -0.782 31.723 32.500 0.007 0.000 0.848 206 K HN 0.807 nan 8.250 nan 0.000 0.487 207 G N 0.543 109.348 108.800 0.008 0.000 2.232 207 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.226 207 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.226 207 G C 1.523 176.428 174.900 0.009 0.000 0.996 207 G CA 1.198 46.302 45.100 0.008 0.000 0.626 207 G HN 1.799 nan 8.290 nan 0.000 0.509 208 T N 0.647 115.208 114.554 0.011 0.000 2.915 208 T HA 0.108 4.457 4.350 -0.000 0.000 0.269 208 T C 1.198 175.905 174.700 0.012 0.000 1.071 208 T CA 2.346 64.454 62.100 0.013 0.000 1.132 208 T CB -0.316 68.562 68.868 0.017 0.000 0.878 208 T HN 0.435 nan 8.240 nan 0.000 0.479 209 T N 3.109 117.670 114.554 0.011 0.000 2.747 209 T HA 0.669 5.019 4.350 -0.000 0.000 0.301 209 T C -0.072 174.633 174.700 0.007 0.000 0.952 209 T CA -0.390 61.715 62.100 0.009 0.000 0.983 209 T CB 0.876 69.750 68.868 0.009 0.000 0.930 209 T HN 0.434 nan 8.240 nan 0.000 0.494 210 A N 4.208 127.032 122.820 0.007 0.000 2.522 210 A HA 0.451 4.770 4.320 -0.000 0.000 0.256 210 A C 0.377 177.964 177.584 0.005 0.000 1.086 210 A CA -0.300 51.740 52.037 0.006 0.000 0.763 210 A CB -0.019 18.985 19.000 0.005 0.000 1.024 210 A HN 0.678 nan 8.150 nan 0.000 0.502 211 V N 3.789 123.706 119.914 0.005 0.000 2.713 211 V HA 0.308 4.428 4.120 -0.000 0.000 0.307 211 V C 0.984 177.080 176.094 0.004 0.000 1.052 211 V CA -0.290 62.013 62.300 0.004 0.000 0.967 211 V CB 1.647 33.472 31.823 0.004 0.000 1.019 211 V HN 0.912 nan 8.190 nan 0.000 0.459 212 L N 1.606 122.831 121.223 0.003 0.000 2.672 212 L HA 0.338 4.678 4.340 -0.000 0.000 0.236 212 L C 0.280 177.152 176.870 0.003 0.000 1.092 212 L CA 0.661 55.503 54.840 0.003 0.000 0.887 212 L CB 0.950 43.011 42.059 0.003 0.000 1.168 212 L HN 0.747 nan 8.230 nan 0.000 0.502 213 T N -0.069 114.487 114.554 0.003 0.000 3.012 213 T HA 0.591 4.941 4.350 -0.000 0.000 0.330 213 T C -0.814 173.888 174.700 0.003 0.000 1.321 213 T CA -0.418 61.684 62.100 0.003 0.000 1.067 213 T CB 2.344 71.213 68.868 0.003 0.000 1.235 213 T HN 0.080 nan 8.240 nan 0.000 0.479 214 E N 1.493 121.694 120.200 0.003 0.000 2.369 214 E HA 0.873 5.223 4.350 -0.000 0.000 0.270 214 E C -1.203 175.399 176.600 0.003 0.000 0.909 214 E CA -0.998 55.404 56.400 0.003 0.000 0.775 214 E CB 2.078 31.780 29.700 0.003 0.000 1.270 214 E HN 0.422 nan 8.360 nan 0.000 0.445 215 K N 1.377 121.779 120.400 0.003 0.000 2.584 215 K HA 0.343 4.663 4.320 -0.000 0.000 0.260 215 K C -1.848 174.754 176.600 0.003 0.000 0.949 215 K CA -0.527 55.761 56.287 0.003 0.000 0.888 215 K CB 0.853 33.354 32.500 0.003 0.000 1.330 215 K HN 0.587 nan 8.250 nan 0.000 0.432 216 I N 1.556 122.128 120.570 0.003 0.000 2.982 216 I HA 0.600 4.770 4.170 -0.000 0.000 0.312 216 I C 0.003 176.121 176.117 0.003 0.000 1.041 216 I CA -0.687 60.614 61.300 0.003 0.000 1.053 216 I CB 1.910 39.912 38.000 0.003 0.000 1.248 216 I HN 0.539 nan 8.210 nan 0.000 0.471 217 T N 2.769 117.325 114.554 0.003 0.000 3.483 217 T HA 0.395 4.745 4.350 -0.000 0.000 0.329 217 T C -2.559 172.142 174.700 0.003 0.000 1.014 217 T CA -0.678 61.423 62.100 0.003 0.000 1.056 217 T CB 1.634 70.504 68.868 0.003 0.000 1.090 217 T HN 0.317 nan 8.240 nan 0.000 0.460 218 P HA 0.537 nan 4.420 nan 0.000 0.285 218 P C -0.204 177.097 177.300 0.003 0.000 1.259 218 P CA -0.675 62.427 63.100 0.003 0.000 0.794 218 P CB 0.752 32.453 31.700 0.002 0.000 0.940 219 L N 1.311 122.535 121.223 0.003 0.000 2.985 219 L HA 0.560 4.900 4.340 -0.000 0.000 0.201 219 L C 0.748 177.620 176.870 0.003 0.000 1.291 219 L CA -0.747 54.095 54.840 0.003 0.000 1.141 219 L CB 0.285 42.346 42.059 0.003 0.000 2.131 219 L HN 0.337 nan 8.230 nan 0.000 0.538 220 E N 0.000 120.202 120.200 0.003 0.000 2.725 220 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 220 E CA 0.000 56.402 56.400 0.003 0.000 0.976 220 E CB 0.000 29.701 29.700 0.002 0.000 0.812 220 E HN 0.000 nan 8.360 nan 0.000 0.440