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 1njs_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARVAVLISGT GSNLQALIDS TREPNSSAQI DIVISNKAAV AGLDKAERAG DATA SEQUENCE IPTRVINHKL YKNRVEFDSA IDLVLEEFSI DIVCLAGFMR ILSGPFVQKW DATA SEQUENCE NGKMLNIHPS LLPSFKGSNA HEQALETGVT VTGCTVHFVA EDVDAGQIIL DATA SEQUENCE QEAVPVKRGD TVATLSERVK LAEHKIFPAA LQLVASGTVQ LGENGKICWV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.591 177.584 0.011 0.000 1.274 1 A CA 0.000 52.044 52.037 0.012 0.000 0.836 1 A CB 0.000 19.008 19.000 0.013 0.000 0.831 2 R N 0.945 121.462 120.500 0.028 0.000 2.254 2 R HA 0.574 4.914 4.340 0.000 0.000 0.318 2 R C -0.799 175.511 176.300 0.017 0.000 1.031 2 R CA -0.467 55.651 56.100 0.029 0.000 0.905 2 R CB 1.518 31.854 30.300 0.059 0.000 1.050 2 R HN 0.408 nan 8.270 nan 0.000 0.456 3 V N 2.195 122.094 119.914 -0.025 0.000 2.495 3 V HA 0.565 4.685 4.120 0.000 0.000 0.298 3 V C -0.020 176.007 176.094 -0.113 0.000 1.031 3 V CA -0.934 61.325 62.300 -0.069 0.000 0.871 3 V CB 1.751 33.517 31.823 -0.096 0.000 0.988 3 V HN 0.906 nan 8.190 nan 0.000 0.432 4 A N 4.267 126.993 122.820 -0.157 0.000 2.312 4 A HA 0.857 5.177 4.320 0.000 0.000 0.326 4 A C -0.678 176.775 177.584 -0.218 0.000 1.172 4 A CA -0.519 51.391 52.037 -0.212 0.000 0.821 4 A CB 1.323 20.167 19.000 -0.260 0.000 1.166 4 A HN 0.713 nan 8.150 nan 0.000 0.493 5 V N 3.478 123.266 119.914 -0.209 0.000 2.448 5 V HA 0.369 4.489 4.120 0.000 0.000 0.295 5 V C -0.237 175.740 176.094 -0.195 0.000 1.025 5 V CA -0.365 61.824 62.300 -0.184 0.000 0.859 5 V CB 1.221 32.953 31.823 -0.152 0.000 0.988 5 V HN 0.749 nan 8.190 nan 0.000 0.431 6 L N 6.451 127.531 121.223 -0.238 0.000 2.307 6 L HA 0.719 5.059 4.340 0.000 0.000 0.282 6 L C -0.248 176.603 176.870 -0.032 0.000 1.051 6 L CA -0.418 54.227 54.840 -0.324 0.000 0.804 6 L CB 1.408 42.905 42.059 -0.937 0.000 1.197 6 L HN 0.687 nan 8.230 nan 0.000 0.431 7 I N -1.137 119.523 120.570 0.150 0.000 3.074 7 I HA 0.558 4.728 4.170 0.000 0.000 0.310 7 I C -0.092 176.221 176.117 0.327 0.000 1.153 7 I CA -0.561 60.881 61.300 0.237 0.000 0.993 7 I CB 2.458 40.524 38.000 0.110 0.000 1.237 7 I HN 0.389 nan 8.210 nan 0.000 0.443 8 S N 0.946 116.762 115.700 0.194 0.000 2.817 8 S HA 0.590 5.060 4.470 0.000 0.000 0.262 8 S C 0.237 174.875 174.600 0.063 0.000 1.051 8 S CA 0.095 58.355 58.200 0.101 0.000 1.185 8 S CB 0.996 64.183 63.200 -0.022 0.000 1.152 8 S HN 1.090 nan 8.310 nan 0.000 0.653 9 G N 1.059 109.901 108.800 0.069 0.000 3.008 9 G HA2 0.269 4.229 3.960 0.000 0.000 0.148 9 G HA3 0.269 4.229 3.960 0.000 0.000 0.148 9 G C 0.457 175.385 174.900 0.048 0.000 1.184 9 G CA 0.309 45.438 45.100 0.049 0.000 1.087 9 G HN 0.006 nan 8.290 nan 0.000 0.602 10 T N 0.531 115.113 114.554 0.046 0.000 2.746 10 T HA 0.220 4.570 4.350 0.000 0.000 0.267 10 T C 1.854 176.577 174.700 0.039 0.000 1.039 10 T CA 2.584 64.709 62.100 0.041 0.000 1.142 10 T CB -0.602 68.294 68.868 0.046 0.000 0.866 10 T HN 2.131 nan 8.240 nan 0.000 0.444 11 G N 0.864 109.695 108.800 0.052 0.000 2.132 11 G HA2 -0.288 3.672 3.960 0.000 0.000 0.228 11 G HA3 -0.288 3.672 3.960 0.000 0.000 0.228 11 G C 1.155 176.068 174.900 0.022 0.000 1.000 11 G CA 1.134 46.258 45.100 0.039 0.000 0.693 11 G HN 0.732 nan 8.290 nan 0.000 0.515 12 S N -0.151 115.582 115.700 0.054 0.000 2.382 12 S HA -0.138 4.332 4.470 0.000 0.000 0.228 12 S C 2.012 176.558 174.600 -0.090 0.000 1.027 12 S CA 1.615 59.822 58.200 0.012 0.000 0.991 12 S CB -0.253 63.052 63.200 0.174 0.000 0.823 12 S HN 0.475 nan 8.310 nan 0.000 0.469 13 N N 1.753 120.531 118.700 0.129 0.000 2.084 13 N HA -0.018 4.722 4.740 0.000 0.000 0.190 13 N C 1.862 177.384 175.510 0.021 0.000 1.030 13 N CA 1.345 54.502 53.050 0.178 0.000 0.849 13 N CB -0.669 38.028 38.487 0.349 0.000 1.012 13 N HN 0.389 nan 8.380 nan 0.000 0.423 14 L N 1.415 122.641 121.223 0.004 0.000 2.021 14 L HA -0.300 4.040 4.340 0.000 0.000 0.215 14 L C 2.488 179.296 176.870 -0.102 0.000 1.074 14 L CA 1.781 56.583 54.840 -0.062 0.000 0.760 14 L CB -0.317 41.719 42.059 -0.038 0.000 0.889 14 L HN 0.189 nan 8.230 nan 0.000 0.433 15 Q N -0.266 119.468 119.800 -0.111 0.000 2.096 15 Q HA -0.195 4.145 4.340 0.000 0.000 0.204 15 Q C 2.070 177.976 176.000 -0.156 0.000 0.982 15 Q CA 2.376 58.102 55.803 -0.129 0.000 0.850 15 Q CB -0.303 28.353 28.738 -0.137 0.000 0.901 15 Q HN 0.597 nan 8.270 nan 0.000 0.422 16 A N -0.176 122.511 122.820 -0.222 0.000 1.930 16 A HA -0.113 4.207 4.320 0.000 0.000 0.217 16 A C 2.072 179.585 177.584 -0.118 0.000 1.175 16 A CA 1.333 53.265 52.037 -0.176 0.000 0.627 16 A CB -0.695 18.196 19.000 -0.181 0.000 0.815 16 A HN 0.444 nan 8.150 nan 0.000 0.443 17 L N -0.592 120.543 121.223 -0.147 0.000 2.046 17 L HA -0.176 4.164 4.340 0.000 0.000 0.208 17 L C 2.467 179.254 176.870 -0.137 0.000 1.077 17 L CA 1.238 55.968 54.840 -0.183 0.000 0.747 17 L CB -0.597 41.288 42.059 -0.290 0.000 0.896 17 L HN 0.358 nan 8.230 nan 0.000 0.432 18 I N 0.065 120.563 120.570 -0.120 0.000 2.127 18 I HA -0.331 3.840 4.170 0.000 0.000 0.241 18 I C 2.200 178.272 176.117 -0.074 0.000 1.075 18 I CA 1.439 62.684 61.300 -0.092 0.000 1.334 18 I CB -0.488 37.464 38.000 -0.081 0.000 1.040 18 I HN 0.291 nan 8.210 nan 0.000 0.405 19 D N 0.657 121.013 120.400 -0.072 0.000 2.092 19 D HA -0.179 4.461 4.640 0.000 0.000 0.193 19 D C 2.390 178.662 176.300 -0.046 0.000 0.994 19 D CA 2.003 55.970 54.000 -0.054 0.000 0.828 19 D CB -0.502 40.266 40.800 -0.053 0.000 0.963 19 D HN 0.394 nan 8.370 nan 0.000 0.450 20 S N 0.165 115.833 115.700 -0.052 0.000 2.382 20 S HA -0.162 4.308 4.470 0.000 0.000 0.228 20 S C 2.040 176.613 174.600 -0.045 0.000 1.027 20 S CA 1.895 60.071 58.200 -0.042 0.000 0.991 20 S CB -1.115 62.060 63.200 -0.042 0.000 0.823 20 S HN 0.382 nan 8.310 nan 0.000 0.469 21 T N -0.320 114.197 114.554 -0.061 0.000 3.051 21 T HA 0.123 4.473 4.350 0.000 0.000 0.269 21 T C 1.517 176.193 174.700 -0.040 0.000 1.127 21 T CA 0.445 62.511 62.100 -0.055 0.000 1.107 21 T CB -0.369 68.456 68.868 -0.071 0.000 0.898 21 T HN 0.495 nan 8.240 nan 0.000 0.517 22 R N 0.475 120.953 120.500 -0.036 0.000 2.362 22 R HA 0.256 4.596 4.340 0.000 0.000 0.227 22 R C 0.221 176.510 176.300 -0.019 0.000 0.905 22 R CA -0.223 55.861 56.100 -0.026 0.000 1.067 22 R CB 0.399 30.683 30.300 -0.027 0.000 1.078 22 R HN 0.412 nan 8.270 nan 0.000 0.516 23 E N 2.236 122.425 120.200 -0.019 0.000 2.374 23 E HA 0.135 4.485 4.350 0.000 0.000 0.260 23 E C -2.143 174.451 176.600 -0.009 0.000 1.101 23 E CA -1.821 54.572 56.400 -0.012 0.000 0.907 23 E CB 0.390 30.084 29.700 -0.010 0.000 1.014 23 E HN -0.012 nan 8.360 nan 0.000 0.427 24 P HA 0.085 nan 4.420 nan 0.000 0.271 24 P C -0.315 176.984 177.300 -0.002 0.000 1.218 24 P CA -0.106 62.992 63.100 -0.003 0.000 0.780 24 P CB 0.461 32.161 31.700 -0.000 0.000 0.901 25 N N -2.269 116.430 118.700 -0.002 0.000 2.878 25 N HA -0.155 4.585 4.740 0.000 0.000 0.247 25 N C 0.129 175.637 175.510 -0.004 0.000 1.021 25 N CA 1.029 54.078 53.050 -0.001 0.000 0.873 25 N CB -2.293 36.196 38.487 0.004 0.000 1.128 25 N HN 0.536 nan 8.380 nan 0.000 0.571 26 S N -0.384 115.311 115.700 -0.009 0.000 2.560 26 S HA 0.279 4.749 4.470 0.000 0.000 0.284 26 S C 1.200 175.792 174.600 -0.014 0.000 1.327 26 S CA 0.264 58.455 58.200 -0.015 0.000 1.055 26 S CB 0.548 63.735 63.200 -0.022 0.000 0.868 26 S HN 0.256 nan 8.310 nan 0.000 0.506 27 S N 2.964 118.654 115.700 -0.017 0.000 2.556 27 S HA 0.436 4.906 4.470 0.000 0.000 0.216 27 S C 0.239 174.828 174.600 -0.018 0.000 0.970 27 S CA 0.029 58.220 58.200 -0.014 0.000 0.912 27 S CB 0.255 63.447 63.200 -0.014 0.000 0.790 27 S HN 0.862 nan 8.310 nan 0.000 0.504 28 A N 1.997 124.800 122.820 -0.028 0.000 2.435 28 A HA 0.734 5.054 4.320 0.000 0.000 0.304 28 A C -0.827 176.735 177.584 -0.037 0.000 1.064 28 A CA -0.908 51.108 52.037 -0.035 0.000 0.727 28 A CB 1.209 20.176 19.000 -0.055 0.000 1.284 28 A HN 0.321 nan 8.150 nan 0.000 0.415 29 Q N 1.282 121.062 119.800 -0.033 0.000 2.356 29 Q HA 0.711 5.051 4.340 0.000 0.000 0.270 29 Q C -1.489 174.483 176.000 -0.048 0.000 1.058 29 Q CA -0.615 55.167 55.803 -0.035 0.000 0.802 29 Q CB 1.754 30.482 28.738 -0.016 0.000 1.303 29 Q HN 0.574 nan 8.270 nan 0.000 0.444 30 I N 3.006 123.537 120.570 -0.066 0.000 2.379 30 I HA 0.054 4.224 4.170 0.000 0.000 0.290 30 I C 0.061 176.132 176.117 -0.076 0.000 1.063 30 I CA -0.056 61.191 61.300 -0.088 0.000 1.351 30 I CB 0.639 38.574 38.000 -0.109 0.000 1.410 30 I HN 0.735 nan 8.210 nan 0.000 0.505 31 D N 5.551 125.901 120.400 -0.083 0.000 2.423 31 D HA 0.252 4.892 4.640 0.000 0.000 0.212 31 D C 0.013 176.170 176.300 -0.239 0.000 1.060 31 D CA 0.658 54.621 54.000 -0.061 0.000 0.872 31 D CB 1.250 42.084 40.800 0.056 0.000 1.012 31 D HN 0.318 nan 8.370 nan 0.000 0.503 32 I N 0.318 120.691 120.570 -0.328 0.000 2.775 32 I HA 0.218 4.388 4.170 0.000 0.000 0.295 32 I C -1.893 174.033 176.117 -0.319 0.000 1.287 32 I CA -0.759 60.233 61.300 -0.513 0.000 1.029 32 I CB 2.432 39.863 38.000 -0.949 0.000 1.282 32 I HN -0.388 nan 8.210 nan 0.000 0.426 33 V N 7.716 127.470 119.914 -0.267 0.000 2.487 33 V HA 0.564 4.684 4.120 0.000 0.000 0.298 33 V C -0.370 175.631 176.094 -0.155 0.000 1.028 33 V CA -0.448 61.744 62.300 -0.181 0.000 0.860 33 V CB 1.708 33.458 31.823 -0.122 0.000 0.991 33 V HN 0.488 nan 8.190 nan 0.000 0.427 34 I N 3.469 123.954 120.570 -0.141 0.000 2.406 34 I HA 0.495 4.666 4.170 0.000 0.000 0.290 34 I C -0.040 176.076 176.117 -0.002 0.000 0.999 34 I CA -0.201 61.044 61.300 -0.092 0.000 1.124 34 I CB 2.063 39.971 38.000 -0.153 0.000 1.289 34 I HN 0.592 nan 8.210 nan 0.000 0.441 35 S N 4.346 120.090 115.700 0.073 0.000 2.501 35 S HA 0.270 4.740 4.470 0.000 0.000 0.301 35 S C 0.817 175.565 174.600 0.247 0.000 1.096 35 S CA -0.835 57.464 58.200 0.166 0.000 1.063 35 S CB 0.960 64.229 63.200 0.115 0.000 1.042 35 S HN 0.755 nan 8.310 nan 0.000 0.494 36 N N 3.517 122.429 118.700 0.354 0.000 2.461 36 N HA 0.054 4.794 4.740 0.000 0.000 0.188 36 N C -0.425 175.225 175.510 0.234 0.000 1.134 36 N CA 0.135 53.405 53.050 0.368 0.000 0.878 36 N CB 0.077 38.783 38.487 0.365 0.000 0.972 36 N HN 0.431 nan 8.380 nan 0.000 0.456 37 K N 0.301 120.798 120.400 0.162 0.000 2.443 37 K HA 0.540 4.860 4.320 0.000 0.000 0.252 37 K C -0.985 175.661 176.600 0.078 0.000 0.933 37 K CA -0.695 55.653 56.287 0.102 0.000 0.792 37 K CB 2.648 35.195 32.500 0.079 0.000 1.185 37 K HN 0.105 nan 8.250 nan 0.000 0.425 38 A N 1.533 124.386 122.820 0.056 0.000 2.366 38 A HA 0.540 4.860 4.320 0.000 0.000 0.249 38 A C 0.721 178.325 177.584 0.033 0.000 1.084 38 A CA 0.727 52.789 52.037 0.043 0.000 0.794 38 A CB 0.001 19.019 19.000 0.031 0.000 1.034 38 A HN 1.181 nan 8.150 nan 0.000 0.491 39 A N -0.757 122.079 122.820 0.028 0.000 2.860 39 A HA -0.023 4.297 4.320 0.000 0.000 0.267 39 A C 0.605 178.202 177.584 0.022 0.000 1.421 39 A CA 0.945 52.994 52.037 0.021 0.000 0.831 39 A CB -2.846 16.164 19.000 0.016 0.000 1.041 39 A HN 2.424 nan 8.150 nan 0.000 0.623 40 V N -3.984 115.947 119.914 0.028 0.000 2.617 40 V HA 0.849 4.969 4.120 0.000 0.000 0.298 40 V C 1.426 177.534 176.094 0.024 0.000 1.048 40 V CA 0.136 62.453 62.300 0.029 0.000 0.964 40 V CB 1.211 33.058 31.823 0.040 0.000 1.004 40 V HN 1.619 nan 8.190 nan 0.000 0.466 41 A N 3.156 125.989 122.820 0.021 0.000 2.019 41 A HA 0.075 4.395 4.320 0.000 0.000 0.219 41 A C 2.107 179.699 177.584 0.012 0.000 1.164 41 A CA 1.840 53.886 52.037 0.015 0.000 0.644 41 A CB -1.224 17.785 19.000 0.015 0.000 0.805 41 A HN 1.518 nan 8.150 nan 0.000 0.449 42 G N -0.081 108.730 108.800 0.019 0.000 2.450 42 G HA2 -0.168 3.792 3.960 0.000 0.000 0.220 42 G HA3 -0.168 3.792 3.960 0.000 0.000 0.220 42 G C 1.487 176.389 174.900 0.002 0.000 1.130 42 G CA 1.047 46.154 45.100 0.013 0.000 0.760 42 G HN 0.466 nan 8.290 nan 0.000 0.557 43 L N 0.444 121.672 121.223 0.009 0.000 2.093 43 L HA -0.031 4.309 4.340 0.000 0.000 0.208 43 L C 2.478 179.346 176.870 -0.004 0.000 1.085 43 L CA 1.104 55.946 54.840 0.002 0.000 0.755 43 L CB -0.312 41.754 42.059 0.012 0.000 0.904 43 L HN 0.090 nan 8.230 nan 0.000 0.435 44 D N 0.348 120.748 120.400 -0.000 0.000 2.117 44 D HA -0.165 4.476 4.640 0.000 0.000 0.197 44 D C 2.144 178.438 176.300 -0.010 0.000 0.987 44 D CA 1.154 55.152 54.000 -0.003 0.000 0.829 44 D CB -0.080 40.720 40.800 0.000 0.000 0.961 44 D HN 0.293 nan 8.370 nan 0.000 0.460 45 K N 0.889 121.281 120.400 -0.013 0.000 2.032 45 K HA -0.102 4.218 4.320 0.000 0.000 0.209 45 K C 2.217 178.799 176.600 -0.030 0.000 1.048 45 K CA 1.286 57.560 56.287 -0.022 0.000 0.927 45 K CB -0.130 32.355 32.500 -0.025 0.000 0.712 45 K HN 0.027 nan 8.250 nan 0.000 0.441 46 A N 1.535 124.335 122.820 -0.033 0.000 1.877 46 A HA -0.234 4.086 4.320 0.000 0.000 0.216 46 A C 1.958 179.520 177.584 -0.035 0.000 1.186 46 A CA 1.751 53.761 52.037 -0.044 0.000 0.620 46 A CB -0.462 18.506 19.000 -0.054 0.000 0.822 46 A HN 0.299 nan 8.150 nan 0.000 0.443 47 E N -0.676 119.509 120.200 -0.025 0.000 2.106 47 E HA -0.137 4.213 4.350 0.000 0.000 0.192 47 E C 2.270 178.862 176.600 -0.013 0.000 0.984 47 E CA 1.020 57.411 56.400 -0.016 0.000 0.806 47 E CB -0.119 29.576 29.700 -0.008 0.000 0.750 47 E HN 0.522 nan 8.360 nan 0.000 0.458 48 R N 0.019 120.510 120.500 -0.015 0.000 2.148 48 R HA -0.007 4.333 4.340 0.000 0.000 0.227 48 R C 1.860 178.150 176.300 -0.017 0.000 1.103 48 R CA 0.979 57.071 56.100 -0.013 0.000 0.983 48 R CB -0.016 30.276 30.300 -0.013 0.000 0.874 48 R HN 0.060 nan 8.270 nan 0.000 0.451 49 A N 0.030 122.836 122.820 -0.023 0.000 2.251 49 A HA 0.233 4.553 4.320 0.000 0.000 0.209 49 A C 1.245 178.816 177.584 -0.022 0.000 1.187 49 A CA 0.584 52.605 52.037 -0.026 0.000 0.823 49 A CB -0.015 18.963 19.000 -0.037 0.000 0.846 49 A HN 0.392 nan 8.150 nan 0.000 0.486 50 G N -0.546 108.244 108.800 -0.016 0.000 2.176 50 G HA2 -0.225 3.735 3.960 0.000 0.000 0.252 50 G HA3 -0.225 3.735 3.960 0.000 0.000 0.252 50 G C -0.054 174.839 174.900 -0.011 0.000 1.024 50 G CA 0.450 45.545 45.100 -0.009 0.000 0.755 50 G HN 0.502 nan 8.290 nan 0.000 0.507 51 I N 0.976 121.531 120.570 -0.027 0.000 2.377 51 I HA 0.343 4.513 4.170 0.000 0.000 0.293 51 I C -1.908 174.175 176.117 -0.056 0.000 0.987 51 I CA -2.693 58.580 61.300 -0.046 0.000 1.185 51 I CB 1.913 39.871 38.000 -0.070 0.000 1.341 51 I HN -0.144 nan 8.210 nan 0.000 0.455 52 P HA 0.125 nan 4.420 nan 0.000 0.269 52 P C -0.621 176.596 177.300 -0.139 0.000 1.215 52 P CA -0.123 62.937 63.100 -0.067 0.000 0.780 52 P CB 0.523 32.199 31.700 -0.041 0.000 0.898 53 T N -0.046 114.457 114.554 -0.085 0.000 2.906 53 T HA 0.738 5.088 4.350 0.000 0.000 0.295 53 T C -0.535 174.135 174.700 -0.049 0.000 1.075 53 T CA -1.047 61.002 62.100 -0.085 0.000 1.005 53 T CB 1.701 70.544 68.868 -0.042 0.000 1.136 53 T HN 0.165 nan 8.240 nan 0.000 0.498 54 R N 0.760 121.233 120.500 -0.044 0.000 2.744 54 R HA 0.674 5.014 4.340 0.000 0.000 0.279 54 R C -1.452 174.870 176.300 0.035 0.000 0.977 54 R CA -0.845 55.261 56.100 0.009 0.000 0.906 54 R CB 2.443 32.752 30.300 0.015 0.000 1.197 54 R HN 0.598 nan 8.270 nan 0.000 0.463 55 V N 4.062 124.017 119.914 0.067 0.000 2.370 55 V HA 0.465 4.585 4.120 0.000 0.000 0.283 55 V C 0.215 176.398 176.094 0.148 0.000 1.023 55 V CA -0.525 61.836 62.300 0.102 0.000 0.857 55 V CB 1.440 33.316 31.823 0.087 0.000 0.985 55 V HN 0.537 nan 8.190 nan 0.000 0.443 56 I N 4.620 125.318 120.570 0.215 0.000 2.428 56 I HA 0.310 4.480 4.170 0.000 0.000 0.279 56 I C 0.056 176.446 176.117 0.455 0.000 1.040 56 I CA -0.457 61.038 61.300 0.325 0.000 1.171 56 I CB 1.213 39.361 38.000 0.247 0.000 1.312 56 I HN 0.501 nan 8.210 nan 0.000 0.470 57 N N 5.892 124.801 118.700 0.347 0.000 2.406 57 N HA -0.039 4.701 4.740 0.000 0.000 0.265 57 N C 1.512 177.137 175.510 0.192 0.000 1.203 57 N CA 0.131 53.296 53.050 0.192 0.000 0.945 57 N CB 0.519 39.038 38.487 0.055 0.000 1.165 57 N HN 0.512 nan 8.380 nan 0.000 0.485 58 H N 3.634 122.632 119.070 -0.119 0.000 2.457 58 H HA -0.088 4.468 4.556 0.000 0.000 0.297 58 H C 0.350 175.594 175.328 -0.139 0.000 1.092 58 H CA 1.223 56.929 56.048 -0.570 0.000 1.309 58 H CB 0.221 29.260 29.762 -1.205 0.000 1.382 58 H HN 0.503 nan 8.280 nan 0.000 0.535 59 K N 0.834 120.858 120.400 -0.626 0.000 2.362 59 K HA 0.053 4.373 4.320 0.000 0.000 0.200 59 K C 1.931 178.434 176.600 -0.161 0.000 1.046 59 K CA 0.656 56.721 56.287 -0.370 0.000 0.952 59 K CB 0.183 32.446 32.500 -0.396 0.000 0.753 59 K HN 0.334 nan 8.250 nan 0.000 0.466 60 L N 0.202 121.347 121.223 -0.130 0.000 2.591 60 L HA 0.103 4.443 4.340 0.000 0.000 0.228 60 L C -0.116 176.495 176.870 -0.432 0.000 1.133 60 L CA -0.092 54.592 54.840 -0.260 0.000 0.880 60 L CB -0.182 41.688 42.059 -0.316 0.000 1.033 60 L HN 0.034 nan 8.230 nan 0.000 0.450 61 Y N -0.636 119.673 120.300 0.015 0.000 2.409 61 Y HA 0.271 4.821 4.550 0.000 0.000 0.339 61 Y C 1.234 177.160 175.900 0.043 0.000 1.033 61 Y CA -0.932 57.209 58.100 0.069 0.000 1.094 61 Y CB 1.306 39.868 38.460 0.170 0.000 1.210 61 Y HN -0.199 nan 8.280 nan 0.000 0.456 62 K N 1.187 121.693 120.400 0.177 0.000 2.097 62 K HA -0.121 4.199 4.320 0.000 0.000 0.206 62 K C -0.166 176.506 176.600 0.120 0.000 1.049 62 K CA 1.553 57.906 56.287 0.110 0.000 0.933 62 K CB -0.091 32.463 32.500 0.090 0.000 0.717 62 K HN 0.808 nan 8.250 nan 0.000 0.442 63 N N -2.130 116.670 118.700 0.166 0.000 2.853 63 N HA 0.175 4.915 4.740 0.000 0.000 0.258 63 N C -0.090 175.526 175.510 0.176 0.000 1.444 63 N CA -0.878 52.255 53.050 0.138 0.000 0.837 63 N CB 0.715 39.266 38.487 0.108 0.000 1.489 63 N HN -0.313 nan 8.380 nan 0.000 0.529 64 R N -0.564 120.023 120.500 0.146 0.000 2.092 64 R HA 0.038 4.378 4.340 0.000 0.000 0.231 64 R C 1.342 177.738 176.300 0.161 0.000 1.119 64 R CA 1.068 57.276 56.100 0.180 0.000 0.970 64 R CB -0.552 29.829 30.300 0.134 0.000 0.864 64 R HN 0.383 nan 8.270 nan 0.000 0.440 65 V N 1.559 121.548 119.914 0.125 0.000 2.287 65 V HA -0.259 3.861 4.120 0.000 0.000 0.248 65 V C 2.048 178.192 176.094 0.083 0.000 1.053 65 V CA 1.886 64.249 62.300 0.104 0.000 1.027 65 V CB -0.373 31.511 31.823 0.101 0.000 0.646 65 V HN 0.365 nan 8.190 nan 0.000 0.447 66 E N -0.740 119.530 120.200 0.117 0.000 2.077 66 E HA -0.237 4.114 4.350 0.000 0.000 0.193 66 E C 2.066 178.625 176.600 -0.069 0.000 0.989 66 E CA 1.548 58.025 56.400 0.128 0.000 0.800 66 E CB -0.258 29.601 29.700 0.265 0.000 0.746 66 E HN 0.630 nan 8.360 nan 0.000 0.452 67 F N 2.840 122.601 119.950 -0.315 0.000 2.069 67 F HA -0.214 4.313 4.527 0.000 0.000 0.298 67 F C 1.624 177.155 175.800 -0.449 0.000 1.113 67 F CA 1.769 59.322 58.000 -0.745 0.000 1.214 67 F CB -0.267 38.525 39.000 -0.347 0.000 0.978 67 F HN -0.129 nan 8.300 nan 0.000 0.474 68 D N -0.104 120.005 120.400 -0.486 0.000 2.149 68 D HA -0.156 4.484 4.640 0.000 0.000 0.198 68 D C 2.480 178.621 176.300 -0.265 0.000 0.990 68 D CA 1.565 55.219 54.000 -0.577 0.000 0.839 68 D CB -0.536 40.093 40.800 -0.286 0.000 0.948 68 D HN 0.301 nan 8.370 nan 0.000 0.460 69 S N 0.286 115.920 115.700 -0.109 0.000 2.368 69 S HA -0.110 4.360 4.470 0.000 0.000 0.225 69 S C 2.103 176.680 174.600 -0.038 0.000 1.030 69 S CA 1.005 59.213 58.200 0.013 0.000 0.999 69 S CB -0.183 63.046 63.200 0.049 0.000 0.844 69 S HN 0.384 nan 8.310 nan 0.000 0.459 70 A N 1.498 124.215 122.820 -0.171 0.000 1.902 70 A HA -0.064 4.256 4.320 0.000 0.000 0.217 70 A C 2.051 179.540 177.584 -0.158 0.000 1.181 70 A CA 1.210 53.165 52.037 -0.135 0.000 0.623 70 A CB -0.726 18.150 19.000 -0.207 0.000 0.818 70 A HN 0.477 nan 8.150 nan 0.000 0.443 71 I N -0.397 119.961 120.570 -0.353 0.000 2.127 71 I HA -0.277 3.893 4.170 0.000 0.000 0.241 71 I C 2.316 178.420 176.117 -0.021 0.000 1.075 71 I CA 1.973 63.096 61.300 -0.294 0.000 1.334 71 I CB -0.446 37.188 38.000 -0.609 0.000 1.040 71 I HN 0.331 nan 8.210 nan 0.000 0.405 72 D N 0.804 121.294 120.400 0.151 0.000 2.149 72 D HA -0.196 4.445 4.640 0.000 0.000 0.198 72 D C 2.255 178.676 176.300 0.200 0.000 0.990 72 D CA 0.995 55.192 54.000 0.330 0.000 0.839 72 D CB -0.042 41.002 40.800 0.407 0.000 0.948 72 D HN 0.207 nan 8.370 nan 0.000 0.460 73 L N -0.141 121.155 121.223 0.122 0.000 1.989 73 L HA -0.194 4.146 4.340 0.000 0.000 0.211 73 L C 2.282 179.226 176.870 0.122 0.000 1.071 73 L CA 1.230 56.132 54.840 0.104 0.000 0.749 73 L CB -0.397 41.710 42.059 0.080 0.000 0.890 73 L HN 0.063 nan 8.230 nan 0.000 0.431 74 V N -0.110 119.875 119.914 0.119 0.000 2.343 74 V HA -0.309 3.811 4.120 0.000 0.000 0.247 74 V C 2.535 178.772 176.094 0.239 0.000 1.051 74 V CA 1.179 63.588 62.300 0.182 0.000 1.036 74 V CB -0.562 31.328 31.823 0.111 0.000 0.654 74 V HN 0.346 nan 8.190 nan 0.000 0.451 75 L N -0.201 121.117 121.223 0.159 0.000 2.127 75 L HA -0.123 4.217 4.340 0.000 0.000 0.211 75 L C 2.591 179.616 176.870 0.259 0.000 1.089 75 L CA 1.729 56.675 54.840 0.177 0.000 0.757 75 L CB -1.520 40.619 42.059 0.132 0.000 0.899 75 L HN 0.415 nan 8.230 nan 0.000 0.434 76 E N -0.006 120.328 120.200 0.224 0.000 2.046 76 E HA -0.181 4.169 4.350 0.000 0.000 0.190 76 E C 2.035 178.698 176.600 0.104 0.000 0.982 76 E CA 0.633 57.127 56.400 0.156 0.000 0.800 76 E CB -0.020 29.745 29.700 0.109 0.000 0.756 76 E HN 0.534 nan 8.360 nan 0.000 0.449 77 E N -0.426 119.831 120.200 0.096 0.000 2.171 77 E HA -0.171 4.180 4.350 0.000 0.000 0.197 77 E C 1.097 177.586 176.600 -0.186 0.000 0.997 77 E CA 0.932 57.310 56.400 -0.036 0.000 0.810 77 E CB -0.122 29.574 29.700 -0.006 0.000 0.738 77 E HN 0.172 nan 8.360 nan 0.000 0.467 78 F N -0.527 119.440 119.950 0.029 0.000 2.641 78 F HA 0.207 4.734 4.527 0.000 0.000 0.302 78 F C 0.886 176.704 175.800 0.030 0.000 1.098 78 F CA -0.106 57.906 58.000 0.020 0.000 1.318 78 F CB 0.734 39.736 39.000 0.004 0.000 1.035 78 F HN -0.307 nan 8.300 nan 0.000 0.551 79 S N 1.363 117.152 115.700 0.149 0.000 3.631 79 S HA -0.163 4.307 4.470 0.000 0.000 0.366 79 S C 0.166 174.856 174.600 0.151 0.000 0.993 79 S CA -0.259 58.009 58.200 0.114 0.000 1.167 79 S CB -1.306 61.929 63.200 0.059 0.000 0.909 79 S HN 0.106 nan 8.310 nan 0.000 0.478 80 I N 2.201 122.899 120.570 0.214 0.000 2.496 80 I HA 0.176 4.347 4.170 0.000 0.000 0.285 80 I C 1.487 177.783 176.117 0.298 0.000 1.080 80 I CA 0.064 61.490 61.300 0.209 0.000 1.404 80 I CB 0.927 39.007 38.000 0.133 0.000 1.403 80 I HN 0.313 nan 8.210 nan 0.000 0.539 81 D N 5.648 126.171 120.400 0.205 0.000 2.262 81 D HA 0.227 4.868 4.640 0.000 0.000 0.212 81 D C 0.492 176.965 176.300 0.288 0.000 0.964 81 D CA 1.153 55.278 54.000 0.208 0.000 0.875 81 D CB 1.053 41.914 40.800 0.101 0.000 0.996 81 D HN 0.344 nan 8.370 nan 0.000 0.497 82 I N 0.877 121.550 120.570 0.172 0.000 2.619 82 I HA 0.196 4.366 4.170 0.000 0.000 0.292 82 I C -0.964 175.125 176.117 -0.048 0.000 1.100 82 I CA -0.831 60.539 61.300 0.116 0.000 1.043 82 I CB 3.346 41.384 38.000 0.064 0.000 1.239 82 I HN -0.383 nan 8.210 nan 0.000 0.420 83 V N 4.393 124.239 119.914 -0.112 0.000 2.459 83 V HA 0.377 4.497 4.120 0.000 0.000 0.295 83 V C -0.560 175.469 176.094 -0.109 0.000 1.029 83 V CA -0.495 61.660 62.300 -0.241 0.000 0.874 83 V CB 1.636 33.175 31.823 -0.472 0.000 0.985 83 V HN 0.780 nan 8.190 nan 0.000 0.438 84 C N 6.080 125.309 119.300 -0.118 0.000 2.322 84 C HA 0.579 5.039 4.460 0.000 0.000 0.324 84 C C 0.099 175.110 174.990 0.034 0.000 1.284 84 C CA -0.883 58.133 59.018 -0.003 0.000 1.606 84 C CB 0.489 28.109 27.740 -0.200 0.000 2.251 84 C HN 0.718 nan 8.230 nan 0.000 0.502 85 L N 3.669 124.986 121.223 0.157 0.000 2.260 85 L HA 0.564 4.904 4.340 0.000 0.000 0.289 85 L C 0.462 177.504 176.870 0.287 0.000 1.057 85 L CA 0.051 54.973 54.840 0.137 0.000 0.811 85 L CB 0.595 42.733 42.059 0.132 0.000 1.184 85 L HN 0.806 nan 8.230 nan 0.000 0.429 86 A N 2.638 125.618 122.820 0.266 0.000 2.709 86 A HA 0.595 4.915 4.320 0.000 0.000 0.332 86 A C 0.841 178.554 177.584 0.216 0.000 1.241 86 A CA 0.082 52.311 52.037 0.320 0.000 0.782 86 A CB 0.599 19.764 19.000 0.276 0.000 1.109 86 A HN 0.992 nan 8.150 nan 0.000 0.472 87 G N 0.519 109.427 108.800 0.179 0.000 2.160 87 G HA2 -0.256 3.704 3.960 0.000 0.000 0.251 87 G HA3 -0.256 3.704 3.960 0.000 0.000 0.251 87 G C -0.017 174.982 174.900 0.165 0.000 1.008 87 G CA 0.407 45.588 45.100 0.135 0.000 0.724 87 G HN 1.224 nan 8.290 nan 0.000 0.514 88 F N 0.876 120.848 119.950 0.037 0.000 2.467 88 F HA 0.616 5.143 4.527 0.000 0.000 0.362 88 F C 1.198 177.003 175.800 0.007 0.000 1.090 88 F CA -0.884 57.128 58.000 0.020 0.000 1.202 88 F CB 0.607 39.617 39.000 0.018 0.000 1.113 88 F HN 0.032 nan 8.300 nan 0.000 0.541 89 M N 5.743 124.991 119.600 -0.587 0.000 2.405 89 M HA 0.230 4.710 4.480 0.000 0.000 0.292 89 M C -0.333 175.625 176.300 -0.570 0.000 1.111 89 M CA 0.155 55.200 55.300 -0.425 0.000 0.979 89 M CB -0.315 32.119 32.600 -0.276 0.000 1.426 89 M HN 0.321 nan 8.290 nan 0.000 0.509 90 R N 1.225 121.148 120.500 -0.961 0.000 2.338 90 R HA 0.459 4.799 4.340 0.000 0.000 0.317 90 R C -0.220 175.968 176.300 -0.188 0.000 0.968 90 R CA -0.778 54.967 56.100 -0.592 0.000 0.849 90 R CB 1.391 31.336 30.300 -0.591 0.000 1.128 90 R HN 0.054 nan 8.270 nan 0.000 0.448 91 I N 4.882 125.400 120.570 -0.087 0.000 2.598 91 I HA 0.045 4.216 4.170 0.000 0.000 0.284 91 I C 0.845 177.016 176.117 0.090 0.000 1.140 91 I CA -0.127 61.191 61.300 0.031 0.000 1.420 91 I CB -0.236 37.773 38.000 0.015 0.000 1.387 91 I HN 0.337 nan 8.210 nan 0.000 0.553 92 L N 5.685 126.992 121.223 0.140 0.000 2.357 92 L HA 0.277 4.617 4.340 0.000 0.000 0.273 92 L C 0.900 177.858 176.870 0.146 0.000 1.080 92 L CA -0.467 54.450 54.840 0.129 0.000 0.803 92 L CB 1.191 43.330 42.059 0.133 0.000 1.174 92 L HN 0.737 nan 8.230 nan 0.000 0.443 93 S N 0.912 116.700 115.700 0.145 0.000 2.585 93 S HA 0.158 4.628 4.470 0.000 0.000 0.273 93 S C 1.306 176.019 174.600 0.187 0.000 1.339 93 S CA -0.247 58.043 58.200 0.151 0.000 1.028 93 S CB 1.340 64.624 63.200 0.139 0.000 0.906 93 S HN 0.812 nan 8.310 nan 0.000 0.528 94 G N 2.243 111.126 108.800 0.139 0.000 2.599 94 G HA2 -0.192 3.768 3.960 0.000 0.000 0.219 94 G HA3 -0.192 3.768 3.960 0.000 0.000 0.219 94 G C -1.031 173.949 174.900 0.134 0.000 1.193 94 G CA 1.209 46.383 45.100 0.123 0.000 0.778 94 G HN 0.689 nan 8.290 nan 0.000 0.589 95 P HA -0.047 nan 4.420 nan 0.000 0.217 95 P C 1.579 178.973 177.300 0.157 0.000 1.150 95 P CA 0.602 63.771 63.100 0.114 0.000 0.832 95 P CB -0.117 31.646 31.700 0.106 0.000 0.787 96 F N 0.217 120.228 119.950 0.103 0.000 2.102 96 F HA -0.201 4.326 4.527 0.000 0.000 0.298 96 F C 2.030 177.972 175.800 0.237 0.000 1.105 96 F CA 1.430 59.535 58.000 0.177 0.000 1.239 96 F CB -0.785 38.294 39.000 0.132 0.000 0.991 96 F HN -0.318 nan 8.300 nan 0.000 0.474 97 V N 0.341 120.474 119.914 0.364 0.000 2.343 97 V HA -0.343 3.777 4.120 0.000 0.000 0.247 97 V C 2.255 178.421 176.094 0.121 0.000 1.051 97 V CA 2.284 64.742 62.300 0.264 0.000 1.036 97 V CB -0.833 31.134 31.823 0.239 0.000 0.654 97 V HN 0.411 nan 8.190 nan 0.000 0.451 98 Q N -0.309 119.534 119.800 0.071 0.000 2.084 98 Q HA -0.247 4.093 4.340 0.000 0.000 0.202 98 Q C 2.431 178.377 176.000 -0.089 0.000 0.978 98 Q CA 1.798 57.600 55.803 -0.001 0.000 0.844 98 Q CB -0.271 28.466 28.738 -0.000 0.000 0.898 98 Q HN 0.539 nan 8.270 nan 0.000 0.426 99 K N 0.004 120.311 120.400 -0.156 0.000 2.032 99 K HA -0.176 4.144 4.320 0.000 0.000 0.209 99 K C 1.018 177.277 176.600 -0.568 0.000 1.048 99 K CA 1.307 57.365 56.287 -0.381 0.000 0.927 99 K CB -0.050 32.163 32.500 -0.478 0.000 0.712 99 K HN 0.270 nan 8.250 nan 0.000 0.441 100 W N 1.999 123.124 121.300 -0.290 0.000 3.405 100 W HA 0.145 4.805 4.660 0.000 0.000 0.300 100 W C 0.305 176.759 176.519 -0.109 0.000 1.286 100 W CA -0.549 56.655 57.345 -0.235 0.000 1.762 100 W CB -0.326 28.929 29.460 -0.341 0.000 1.087 100 W HN 0.102 nan 8.180 nan 0.000 0.703 101 N N 0.996 119.698 118.700 0.004 0.000 2.359 101 N HA 0.044 4.784 4.740 0.000 0.000 0.261 101 N C 1.319 176.785 175.510 -0.073 0.000 1.267 101 N CA 1.566 54.608 53.050 -0.012 0.000 0.864 101 N CB 0.487 38.940 38.487 -0.057 0.000 1.063 101 N HN 0.367 nan 8.380 nan 0.000 0.474 102 G N 3.265 111.983 108.800 -0.136 0.000 2.179 102 G HA2 -0.232 3.728 3.960 0.000 0.000 0.260 102 G HA3 -0.232 3.728 3.960 0.000 0.000 0.260 102 G C 0.624 175.532 174.900 0.012 0.000 0.977 102 G CA 0.165 45.049 45.100 -0.360 0.000 0.641 102 G HN 0.650 nan 8.290 nan 0.000 0.533 103 K N -0.997 119.523 120.400 0.199 0.000 2.483 103 K HA 0.394 4.715 4.320 0.000 0.000 0.206 103 K C 0.386 177.181 176.600 0.325 0.000 1.086 103 K CA -0.021 56.441 56.287 0.291 0.000 1.052 103 K CB 0.897 33.568 32.500 0.284 0.000 0.904 103 K HN 0.532 nan 8.250 nan 0.000 0.557 104 M N 1.993 121.794 119.600 0.335 0.000 2.259 104 M HA 0.414 4.894 4.480 0.000 0.000 0.304 104 M C -1.685 174.727 176.300 0.186 0.000 1.019 104 M CA -0.648 54.778 55.300 0.209 0.000 0.922 104 M CB 1.216 33.926 32.600 0.183 0.000 1.600 104 M HN -0.122 nan 8.290 nan 0.000 0.433 105 L N 2.929 124.199 121.223 0.078 0.000 2.333 105 L HA 0.704 5.044 4.340 0.000 0.000 0.269 105 L C -0.872 175.977 176.870 -0.034 0.000 1.010 105 L CA -1.043 53.784 54.840 -0.022 0.000 0.818 105 L CB 1.990 44.086 42.059 0.063 0.000 1.306 105 L HN 0.705 nan 8.230 nan 0.000 0.430 106 N N 0.901 119.397 118.700 -0.340 0.000 2.229 106 N HA 0.573 5.313 4.740 0.000 0.000 0.298 106 N C -1.604 173.496 175.510 -0.683 0.000 1.114 106 N CA -0.540 52.263 53.050 -0.412 0.000 0.776 106 N CB 2.294 40.504 38.487 -0.461 0.000 1.501 106 N HN 0.578 nan 8.380 nan 0.000 0.474 107 I N 1.962 122.099 120.570 -0.721 0.000 2.354 107 I HA 0.395 4.565 4.170 0.000 0.000 0.292 107 I C -1.157 174.865 176.117 -0.157 0.000 0.989 107 I CA -0.315 60.586 61.300 -0.664 0.000 1.188 107 I CB 0.603 38.035 38.000 -0.947 0.000 1.342 107 I HN 0.715 nan 8.210 nan 0.000 0.457 108 H N 8.213 127.216 119.070 -0.112 0.000 2.609 108 H HA 0.583 5.139 4.556 0.000 0.000 0.344 108 H C -2.499 172.802 175.328 -0.044 0.000 1.040 108 H CA -2.223 53.812 56.048 -0.022 0.000 1.216 108 H CB 2.163 31.966 29.762 0.068 0.000 1.529 108 H HN 0.356 nan 8.280 nan 0.000 0.519 109 P HA 0.095 nan 4.420 nan 0.000 0.220 109 P C -1.048 176.025 177.300 -0.378 0.000 1.778 109 P CA 0.061 62.916 63.100 -0.409 0.000 0.912 109 P CB -0.319 31.117 31.700 -0.440 0.000 1.861 110 S N -0.345 115.264 115.700 -0.151 0.000 2.625 110 S HA 0.452 4.922 4.470 0.000 0.000 0.271 110 S C -0.694 174.007 174.600 0.168 0.000 1.161 110 S CA -0.940 57.332 58.200 0.121 0.000 0.820 110 S CB 0.843 64.227 63.200 0.305 0.000 1.137 110 S HN -0.018 nan 8.310 nan 0.000 0.470 111 L N 2.320 123.621 121.223 0.130 0.000 2.401 111 L HA 0.318 4.658 4.340 0.000 0.000 0.283 111 L C -0.197 176.682 176.870 0.015 0.000 1.151 111 L CA -0.466 54.413 54.840 0.065 0.000 0.942 111 L CB -0.383 41.699 42.059 0.037 0.000 1.283 111 L HN 0.530 nan 8.230 nan 0.000 0.442 112 L N 5.444 126.679 121.223 0.020 0.000 2.543 112 L HA 0.015 4.356 4.340 0.000 0.000 0.285 112 L C -0.817 176.005 176.870 -0.080 0.000 1.236 112 L CA -0.910 53.886 54.840 -0.073 0.000 0.871 112 L CB 0.280 42.252 42.059 -0.144 0.000 1.121 112 L HN 0.423 nan 8.230 nan 0.000 0.501 113 P HA 0.029 nan 4.420 nan 0.000 0.249 113 P C 0.213 177.402 177.300 -0.184 0.000 1.229 113 P CA 0.056 63.072 63.100 -0.140 0.000 0.788 113 P CB 0.402 32.033 31.700 -0.115 0.000 1.072 114 S N 0.843 116.390 115.700 -0.256 0.000 2.572 114 S HA 0.214 4.684 4.470 0.000 0.000 0.279 114 S C 0.036 174.446 174.600 -0.318 0.000 1.341 114 S CA -0.024 57.863 58.200 -0.522 0.000 1.043 114 S CB -0.606 62.042 63.200 -0.920 0.000 0.887 114 S HN 0.132 nan 8.310 nan 0.000 0.516 115 F N -0.503 119.458 119.950 0.020 0.000 2.983 115 F HA -0.187 4.340 4.527 0.000 0.000 0.288 115 F C 0.566 176.431 175.800 0.108 0.000 0.980 115 F CA -0.111 57.920 58.000 0.051 0.000 0.965 115 F CB -2.229 36.801 39.000 0.050 0.000 0.967 115 F HN 0.467 nan 8.300 nan 0.000 0.800 116 K N 0.638 121.098 120.400 0.100 0.000 2.380 116 K HA 0.483 4.803 4.320 0.000 0.000 0.267 116 K C 1.025 177.675 176.600 0.083 0.000 0.990 116 K CA 0.491 56.749 56.287 -0.047 0.000 0.946 116 K CB 0.478 32.913 32.500 -0.109 0.000 0.937 116 K HN 0.714 nan 8.250 nan 0.000 0.491 117 G N -0.030 108.820 108.800 0.084 0.000 2.603 117 G HA2 -0.222 3.738 3.960 0.000 0.000 0.686 117 G HA3 -0.222 3.738 3.960 0.000 0.000 0.686 117 G C 0.349 175.345 174.900 0.159 0.000 1.286 117 G CA -0.194 44.968 45.100 0.104 0.000 0.871 117 G HN 0.571 nan 8.290 nan 0.000 0.568 118 S N -0.775 114.964 115.700 0.066 0.000 2.562 118 S HA 0.028 4.498 4.470 0.000 0.000 0.221 118 S C 1.079 175.663 174.600 -0.026 0.000 0.975 118 S CA 1.230 59.443 58.200 0.023 0.000 0.918 118 S CB -0.123 63.074 63.200 -0.005 0.000 0.772 118 S HN 1.671 nan 8.310 nan 0.000 0.531 119 N N 1.052 119.739 118.700 -0.021 0.000 2.699 119 N HA 0.478 5.218 4.740 0.000 0.000 0.317 119 N C 0.736 176.189 175.510 -0.095 0.000 1.661 119 N CA 0.076 53.094 53.050 -0.053 0.000 0.979 119 N CB 0.367 38.837 38.487 -0.029 0.000 1.329 119 N HN 0.241 nan 8.380 nan 0.000 0.497 120 A N 0.571 123.289 122.820 -0.169 0.000 1.933 120 A HA -0.189 4.131 4.320 0.000 0.000 0.218 120 A C 1.679 179.079 177.584 -0.307 0.000 1.175 120 A CA 1.123 53.044 52.037 -0.192 0.000 0.628 120 A CB -0.741 18.094 19.000 -0.274 0.000 0.814 120 A HN 0.484 nan 8.150 nan 0.000 0.444 121 H N -0.617 118.357 119.070 -0.158 0.000 2.389 121 H HA -0.107 4.449 4.556 0.000 0.000 0.299 121 H C 2.043 177.251 175.328 -0.201 0.000 1.081 121 H CA 1.583 57.525 56.048 -0.176 0.000 1.345 121 H CB -0.373 29.318 29.762 -0.119 0.000 1.393 121 H HN 0.811 nan 8.280 nan 0.000 0.520 122 E N 1.140 121.311 120.200 -0.049 0.000 2.077 122 E HA -0.185 4.166 4.350 0.000 0.000 0.193 122 E C 1.898 178.400 176.600 -0.163 0.000 0.989 122 E CA 0.890 57.242 56.400 -0.079 0.000 0.800 122 E CB 0.155 29.827 29.700 -0.048 0.000 0.746 122 E HN 0.525 nan 8.360 nan 0.000 0.452 123 Q N 0.019 119.671 119.800 -0.247 0.000 2.084 123 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 123 Q C 2.241 177.798 176.000 -0.739 0.000 0.978 123 Q CA 1.409 56.986 55.803 -0.376 0.000 0.844 123 Q CB -0.160 28.389 28.738 -0.315 0.000 0.898 123 Q HN 0.360 nan 8.270 nan 0.000 0.426 124 A N 0.896 123.115 122.820 -1.000 0.000 1.902 124 A HA -0.153 4.167 4.320 0.000 0.000 0.217 124 A C 2.078 179.467 177.584 -0.326 0.000 1.181 124 A CA 1.099 52.596 52.037 -0.900 0.000 0.623 124 A CB -0.650 18.048 19.000 -0.503 0.000 0.818 124 A HN 0.271 nan 8.150 nan 0.000 0.443 125 L N -0.852 120.241 121.223 -0.218 0.000 2.056 125 L HA -0.195 4.145 4.340 0.000 0.000 0.207 125 L C 2.661 179.480 176.870 -0.085 0.000 1.078 125 L CA 1.812 56.585 54.840 -0.111 0.000 0.749 125 L CB -0.558 41.453 42.059 -0.081 0.000 0.901 125 L HN 0.612 nan 8.230 nan 0.000 0.433 126 E N -0.106 120.034 120.200 -0.098 0.000 2.085 126 E HA -0.222 4.128 4.350 0.000 0.000 0.194 126 E C 1.892 178.478 176.600 -0.023 0.000 0.994 126 E CA 1.842 58.210 56.400 -0.053 0.000 0.801 126 E CB 0.085 29.756 29.700 -0.048 0.000 0.743 126 E HN 0.367 nan 8.360 nan 0.000 0.453 127 T N -0.986 113.552 114.554 -0.027 0.000 2.985 127 T HA 0.069 4.419 4.350 0.000 0.000 0.266 127 T C 1.157 175.894 174.700 0.061 0.000 1.076 127 T CA 0.956 63.094 62.100 0.063 0.000 1.135 127 T CB 0.005 68.999 68.868 0.210 0.000 0.890 127 T HN 0.501 nan 8.240 nan 0.000 0.480 128 G N 1.796 110.611 108.800 0.026 0.000 2.137 128 G HA2 -0.235 3.725 3.960 0.000 0.000 0.237 128 G HA3 -0.235 3.725 3.960 0.000 0.000 0.237 128 G C 0.323 175.254 174.900 0.052 0.000 1.002 128 G CA 0.054 45.171 45.100 0.028 0.000 0.702 128 G HN 0.939 nan 8.290 nan 0.000 0.515 129 V N -1.201 118.768 119.914 0.090 0.000 2.901 129 V HA 0.602 4.722 4.120 0.000 0.000 0.307 129 V C 1.455 177.587 176.094 0.064 0.000 1.084 129 V CA 1.444 63.809 62.300 0.109 0.000 1.184 129 V CB 1.084 33.033 31.823 0.210 0.000 0.941 129 V HN 1.144 nan 8.190 nan 0.000 0.493 130 T N 0.201 114.788 114.554 0.055 0.000 3.040 130 T HA 0.332 4.682 4.350 0.000 0.000 0.250 130 T C 0.286 175.010 174.700 0.040 0.000 1.058 130 T CA 0.212 62.334 62.100 0.036 0.000 0.988 130 T CB 0.071 68.954 68.868 0.025 0.000 0.993 130 T HN 0.694 nan 8.240 nan 0.000 0.519 131 V N 1.212 121.162 119.914 0.060 0.000 2.525 131 V HA 0.656 4.776 4.120 0.000 0.000 0.299 131 V C -0.012 176.142 176.094 0.100 0.000 1.034 131 V CA -0.605 61.732 62.300 0.062 0.000 0.863 131 V CB 1.594 33.445 31.823 0.047 0.000 0.999 131 V HN 0.453 nan 8.190 nan 0.000 0.423 132 T N 2.607 117.221 114.554 0.100 0.000 2.572 132 T HA 0.970 5.320 4.350 0.000 0.000 0.244 132 T C 0.066 174.828 174.700 0.103 0.000 0.860 132 T CA 0.270 62.458 62.100 0.146 0.000 1.125 132 T CB 1.764 70.738 68.868 0.176 0.000 1.491 132 T HN 1.295 nan 8.240 nan 0.000 0.532 133 G N -0.551 108.313 108.800 0.108 0.000 2.404 133 G HA2 0.426 4.386 3.960 0.000 0.000 0.253 133 G HA3 0.426 4.386 3.960 0.000 0.000 0.253 133 G C -0.959 173.979 174.900 0.062 0.000 1.253 133 G CA 0.096 45.240 45.100 0.073 0.000 0.917 133 G HN 1.581 nan 8.290 nan 0.000 0.480 134 C N -2.011 117.316 119.300 0.045 0.000 3.171 134 C HA 0.978 5.438 4.460 0.000 0.000 0.308 134 C C -0.330 174.687 174.990 0.044 0.000 1.334 134 C CA -0.584 58.449 59.018 0.026 0.000 1.473 134 C CB 1.239 28.975 27.740 -0.008 0.000 1.866 134 C HN 1.096 nan 8.230 nan 0.000 0.465 135 T N 1.283 115.870 114.554 0.056 0.000 2.971 135 T HA 0.580 4.931 4.350 0.000 0.000 0.304 135 T C -0.834 173.890 174.700 0.040 0.000 1.038 135 T CA -0.328 61.818 62.100 0.077 0.000 1.007 135 T CB 1.629 70.574 68.868 0.128 0.000 1.055 135 T HN 0.770 nan 8.240 nan 0.000 0.451 136 V N 4.693 124.601 119.914 -0.011 0.000 2.394 136 V HA 0.568 4.688 4.120 0.000 0.000 0.282 136 V C -0.276 175.799 176.094 -0.031 0.000 1.031 136 V CA -0.676 61.550 62.300 -0.124 0.000 0.881 136 V CB 0.553 32.304 31.823 -0.119 0.000 0.982 136 V HN 1.072 nan 8.190 nan 0.000 0.451 137 H N 2.083 121.069 119.070 -0.141 0.000 2.851 137 H HA 0.695 5.251 4.556 0.000 0.000 0.372 137 H C -1.069 174.199 175.328 -0.099 0.000 1.158 137 H CA -1.083 54.909 56.048 -0.093 0.000 1.159 137 H CB 0.913 30.666 29.762 -0.014 0.000 1.757 137 H HN 0.325 nan 8.280 nan 0.000 0.546 138 F N 1.302 121.305 119.950 0.088 0.000 2.553 138 F HA 0.170 4.697 4.527 0.000 0.000 0.356 138 F C 0.401 176.275 175.800 0.124 0.000 1.142 138 F CA -0.115 57.922 58.000 0.061 0.000 1.322 138 F CB 0.574 39.619 39.000 0.076 0.000 1.126 138 F HN 0.347 nan 8.300 nan 0.000 0.599 139 V N 3.558 123.643 119.914 0.286 0.000 2.461 139 V HA 0.588 4.708 4.120 0.000 0.000 0.275 139 V C 0.366 176.606 176.094 0.244 0.000 1.047 139 V CA -0.516 61.931 62.300 0.245 0.000 0.955 139 V CB 0.576 32.509 31.823 0.184 0.000 0.988 139 V HN 0.907 nan 8.190 nan 0.000 0.471 140 A N 3.409 126.363 122.820 0.224 0.000 2.309 140 A HA 0.597 4.917 4.320 0.000 0.000 0.317 140 A C 1.003 178.668 177.584 0.135 0.000 1.134 140 A CA -0.465 51.664 52.037 0.154 0.000 0.866 140 A CB 0.985 20.057 19.000 0.121 0.000 1.329 140 A HN 0.817 nan 8.150 nan 0.000 0.477 141 E N -0.169 120.093 120.200 0.104 0.000 2.077 141 E HA -0.156 4.195 4.350 0.000 0.000 0.193 141 E C -0.442 176.204 176.600 0.077 0.000 0.989 141 E CA 1.036 57.494 56.400 0.096 0.000 0.800 141 E CB 0.012 29.757 29.700 0.075 0.000 0.746 141 E HN 0.663 nan 8.360 nan 0.000 0.452 142 D N 0.645 121.079 120.400 0.057 0.000 2.383 142 D HA 0.047 4.687 4.640 0.000 0.000 0.252 142 D C -0.691 175.626 176.300 0.028 0.000 1.166 142 D CA -0.028 53.991 54.000 0.032 0.000 0.879 142 D CB 1.445 42.252 40.800 0.012 0.000 1.164 142 D HN -0.142 nan 8.370 nan 0.000 0.462 143 V N 3.969 123.894 119.914 0.018 0.000 2.599 143 V HA -0.078 4.042 4.120 0.000 0.000 0.300 143 V C 0.574 176.631 176.094 -0.063 0.000 1.034 143 V CA 0.243 62.551 62.300 0.014 0.000 1.115 143 V CB 0.310 32.138 31.823 0.008 0.000 0.934 143 V HN 0.649 nan 8.190 nan 0.000 0.485 144 D N 3.287 123.634 120.400 -0.089 0.000 2.837 144 D HA -0.219 4.421 4.640 0.000 0.000 0.230 144 D C 0.689 176.729 176.300 -0.433 0.000 1.152 144 D CA 1.330 55.097 54.000 -0.388 0.000 0.736 144 D CB -0.847 39.673 40.800 -0.467 0.000 1.084 144 D HN 0.884 nan 8.370 nan 0.000 0.429 145 A N -0.842 121.824 122.820 -0.257 0.000 2.628 145 A HA 0.556 4.876 4.320 0.000 0.000 0.267 145 A C 1.224 178.771 177.584 -0.063 0.000 1.159 145 A CA 0.522 52.465 52.037 -0.158 0.000 0.972 145 A CB 0.636 19.589 19.000 -0.079 0.000 1.211 145 A HN 0.300 nan 8.150 nan 0.000 0.576 146 G N -0.599 108.209 108.800 0.012 0.000 2.616 146 G HA2 0.425 4.385 3.960 0.000 0.000 0.268 146 G HA3 0.425 4.385 3.960 0.000 0.000 0.268 146 G C -0.214 174.794 174.900 0.179 0.000 1.213 146 G CA -0.321 44.886 45.100 0.179 0.000 0.926 146 G HN 0.181 nan 8.290 nan 0.000 0.523 147 Q N -0.487 119.465 119.800 0.252 0.000 2.311 147 Q HA 0.116 4.456 4.340 0.000 0.000 0.272 147 Q C 0.354 176.517 176.000 0.272 0.000 1.012 147 Q CA 0.335 56.288 55.803 0.249 0.000 0.891 147 Q CB 1.304 30.211 28.738 0.281 0.000 1.201 147 Q HN 0.358 nan 8.270 nan 0.000 0.391 148 I N 3.821 124.501 120.570 0.183 0.000 2.471 148 I HA -0.015 4.156 4.170 0.000 0.000 0.286 148 I C 1.330 177.541 176.117 0.157 0.000 1.079 148 I CA 0.048 61.438 61.300 0.149 0.000 1.398 148 I CB 0.526 38.585 38.000 0.098 0.000 1.403 148 I HN 0.583 nan 8.210 nan 0.000 0.530 149 I N 5.941 126.562 120.570 0.084 0.000 2.726 149 I HA 0.135 4.305 4.170 0.000 0.000 0.243 149 I C 0.351 176.565 176.117 0.161 0.000 1.082 149 I CA 0.678 62.021 61.300 0.071 0.000 1.447 149 I CB 0.166 38.074 38.000 -0.154 0.000 1.250 149 I HN 0.339 nan 8.210 nan 0.000 0.453 150 L N 0.018 121.303 121.223 0.103 0.000 2.376 150 L HA 0.509 4.849 4.340 0.000 0.000 0.258 150 L C -1.273 175.647 176.870 0.083 0.000 1.013 150 L CA -0.633 54.280 54.840 0.122 0.000 0.822 150 L CB 2.359 44.490 42.059 0.120 0.000 1.388 150 L HN 0.142 nan 8.230 nan 0.000 0.413 151 Q N 0.873 120.719 119.800 0.077 0.000 2.456 151 Q HA 0.553 4.893 4.340 0.000 0.000 0.284 151 Q C -1.604 174.427 176.000 0.052 0.000 1.061 151 Q CA -0.853 54.985 55.803 0.058 0.000 0.799 151 Q CB 3.563 32.333 28.738 0.052 0.000 1.445 151 Q HN 0.483 nan 8.270 nan 0.000 0.411 152 E N 0.488 120.714 120.200 0.044 0.000 2.290 152 E HA 0.600 4.950 4.350 0.000 0.000 0.274 152 E C -1.657 174.965 176.600 0.036 0.000 0.889 152 E CA -0.533 55.890 56.400 0.038 0.000 0.760 152 E CB 1.689 31.411 29.700 0.037 0.000 1.206 152 E HN 0.704 nan 8.360 nan 0.000 0.419 153 A N 2.852 125.691 122.820 0.032 0.000 2.371 153 A HA 0.562 4.882 4.320 0.000 0.000 0.257 153 A C -0.662 176.939 177.584 0.029 0.000 1.089 153 A CA -0.345 51.712 52.037 0.034 0.000 0.794 153 A CB 0.904 19.922 19.000 0.028 0.000 1.029 153 A HN 0.352 nan 8.150 nan 0.000 0.488 154 V N 4.334 124.268 119.914 0.033 0.000 2.686 154 V HA 0.418 4.538 4.120 0.000 0.000 0.306 154 V C -2.362 173.745 176.094 0.022 0.000 1.065 154 V CA -1.443 60.870 62.300 0.021 0.000 0.894 154 V CB 2.095 33.928 31.823 0.017 0.000 1.004 154 V HN 0.885 nan 8.190 nan 0.000 0.424 155 P HA 0.175 nan 4.420 nan 0.000 0.271 155 P C -0.638 176.664 177.300 0.003 0.000 1.218 155 P CA 0.056 63.163 63.100 0.011 0.000 0.780 155 P CB 1.098 32.800 31.700 0.004 0.000 0.901 156 V N 4.084 124.003 119.914 0.008 0.000 2.439 156 V HA 0.217 4.337 4.120 0.000 0.000 0.282 156 V C 0.851 176.939 176.094 -0.010 0.000 1.039 156 V CA -0.362 61.935 62.300 -0.006 0.000 0.913 156 V CB 0.766 32.590 31.823 0.002 0.000 0.983 156 V HN 0.442 nan 8.190 nan 0.000 0.460 157 K N 4.143 124.531 120.400 -0.021 0.000 2.130 157 K HA 0.479 4.799 4.320 0.000 0.000 0.268 157 K C -0.032 176.557 176.600 -0.019 0.000 0.983 157 K CA -0.738 55.538 56.287 -0.018 0.000 0.893 157 K CB 1.351 33.838 32.500 -0.022 0.000 1.066 157 K HN 0.555 nan 8.250 nan 0.000 0.450 158 R N 0.534 121.026 120.500 -0.013 0.000 2.502 158 R HA -0.032 4.308 4.340 0.000 0.000 0.292 158 R C 0.934 177.224 176.300 -0.017 0.000 0.998 158 R CA 1.108 57.201 56.100 -0.013 0.000 1.056 158 R CB 0.026 30.321 30.300 -0.009 0.000 0.939 158 R HN 1.062 nan 8.270 nan 0.000 0.411 159 G N 2.243 111.031 108.800 -0.019 0.000 2.176 159 G HA2 -0.231 3.729 3.960 0.000 0.000 0.232 159 G HA3 -0.231 3.729 3.960 0.000 0.000 0.232 159 G C -0.091 174.792 174.900 -0.029 0.000 0.986 159 G CA -0.178 44.909 45.100 -0.022 0.000 0.643 159 G HN 0.616 nan 8.290 nan 0.000 0.522 160 D N 1.907 122.286 120.400 -0.035 0.000 2.506 160 D HA 0.418 5.058 4.640 0.000 0.000 0.234 160 D C 1.449 177.718 176.300 -0.051 0.000 1.143 160 D CA 1.431 55.401 54.000 -0.049 0.000 0.871 160 D CB 0.949 41.713 40.800 -0.061 0.000 1.190 160 D HN 0.565 nan 8.370 nan 0.000 0.459 161 T N -1.881 112.638 114.554 -0.058 0.000 2.910 161 T HA 0.297 4.647 4.350 0.000 0.000 0.279 161 T C 1.599 176.250 174.700 -0.081 0.000 0.989 161 T CA -0.904 61.161 62.100 -0.057 0.000 0.968 161 T CB 0.649 69.489 68.868 -0.047 0.000 1.135 161 T HN 0.039 nan 8.240 nan 0.000 0.562 162 V N 1.171 121.044 119.914 -0.068 0.000 2.332 162 V HA -0.165 3.956 4.120 0.000 0.000 0.248 162 V C 3.124 179.145 176.094 -0.121 0.000 1.055 162 V CA 2.459 64.712 62.300 -0.078 0.000 1.038 162 V CB -1.701 30.108 31.823 -0.023 0.000 0.651 162 V HN 1.058 nan 8.190 nan 0.000 0.450 163 A N 0.810 123.581 122.820 -0.082 0.000 1.865 163 A HA -0.264 4.056 4.320 0.000 0.000 0.217 163 A C 2.523 180.043 177.584 -0.107 0.000 1.191 163 A CA 2.881 54.871 52.037 -0.078 0.000 0.623 163 A CB -1.126 17.845 19.000 -0.047 0.000 0.826 163 A HN 0.652 nan 8.150 nan 0.000 0.444 164 T N -2.240 112.254 114.554 -0.101 0.000 2.904 164 T HA -0.066 4.284 4.350 0.000 0.000 0.267 164 T C 1.748 176.361 174.700 -0.146 0.000 1.059 164 T CA 1.391 63.432 62.100 -0.099 0.000 1.137 164 T CB -0.374 68.451 68.868 -0.071 0.000 0.879 164 T HN 0.210 nan 8.240 nan 0.000 0.467 165 L N 1.516 122.615 121.223 -0.206 0.000 2.072 165 L HA 0.189 4.529 4.340 0.000 0.000 0.205 165 L C 2.745 179.330 176.870 -0.475 0.000 1.079 165 L CA 1.848 56.515 54.840 -0.288 0.000 0.752 165 L CB -1.236 40.647 42.059 -0.294 0.000 0.906 165 L HN 0.361 nan 8.230 nan 0.000 0.436 166 S N -0.783 114.555 115.700 -0.604 0.000 2.359 166 S HA -0.201 4.270 4.470 0.000 0.000 0.224 166 S C 1.925 176.395 174.600 -0.217 0.000 1.035 166 S CA 1.459 59.330 58.200 -0.549 0.000 1.018 166 S CB -0.322 62.732 63.200 -0.244 0.000 0.876 166 S HN 0.562 nan 8.310 nan 0.000 0.448 167 E N 0.899 121.005 120.200 -0.158 0.000 2.077 167 E HA -0.119 4.231 4.350 0.000 0.000 0.193 167 E C 2.279 178.819 176.600 -0.099 0.000 0.989 167 E CA 0.805 57.149 56.400 -0.094 0.000 0.800 167 E CB -0.427 29.234 29.700 -0.064 0.000 0.746 167 E HN 0.551 nan 8.360 nan 0.000 0.452 168 R N 0.650 121.084 120.500 -0.109 0.000 2.075 168 R HA -0.087 4.253 4.340 0.000 0.000 0.232 168 R C 2.315 178.566 176.300 -0.082 0.000 1.126 168 R CA 1.094 57.145 56.100 -0.083 0.000 0.963 168 R CB -0.027 30.229 30.300 -0.074 0.000 0.858 168 R HN -0.004 nan 8.270 nan 0.000 0.435 169 V N 1.226 121.086 119.914 -0.090 0.000 2.427 169 V HA -0.208 3.912 4.120 0.000 0.000 0.248 169 V C 2.148 178.187 176.094 -0.092 0.000 1.051 169 V CA 1.711 63.987 62.300 -0.040 0.000 1.048 169 V CB -0.396 31.471 31.823 0.074 0.000 0.666 169 V HN 0.340 nan 8.190 nan 0.000 0.456 170 K N -0.127 120.187 120.400 -0.143 0.000 2.103 170 K HA -0.156 4.164 4.320 0.000 0.000 0.207 170 K C 2.073 178.321 176.600 -0.587 0.000 1.048 170 K CA 1.418 57.507 56.287 -0.330 0.000 0.930 170 K CB -0.313 32.033 32.500 -0.256 0.000 0.716 170 K HN 0.379 nan 8.250 nan 0.000 0.444 171 L N 0.095 121.134 121.223 -0.306 0.000 2.042 171 L HA -0.224 4.116 4.340 0.000 0.000 0.210 171 L C 2.534 179.342 176.870 -0.104 0.000 1.076 171 L CA 1.321 56.055 54.840 -0.176 0.000 0.749 171 L CB -0.626 41.397 42.059 -0.059 0.000 0.893 171 L HN 0.248 nan 8.230 nan 0.000 0.432 172 A N -0.280 122.490 122.820 -0.084 0.000 1.929 172 A HA -0.166 4.154 4.320 0.000 0.000 0.216 172 A C 2.135 179.715 177.584 -0.006 0.000 1.176 172 A CA 1.153 53.177 52.037 -0.022 0.000 0.628 172 A CB -0.328 18.667 19.000 -0.008 0.000 0.816 172 A HN 0.417 nan 8.150 nan 0.000 0.444 173 E N -0.517 119.646 120.200 -0.061 0.000 2.085 173 E HA -0.240 4.110 4.350 0.000 0.000 0.194 173 E C 1.654 178.355 176.600 0.168 0.000 0.994 173 E CA 1.563 57.969 56.400 0.010 0.000 0.801 173 E CB -0.397 29.284 29.700 -0.033 0.000 0.743 173 E HN 0.865 nan 8.360 nan 0.000 0.453 174 H N -0.032 119.094 119.070 0.093 0.000 2.521 174 H HA -0.008 4.548 4.556 0.000 0.000 0.286 174 H C 1.811 177.185 175.328 0.076 0.000 1.034 174 H CA 0.494 56.595 56.048 0.089 0.000 1.278 174 H CB 0.240 30.036 29.762 0.057 0.000 1.386 174 H HN 0.027 nan 8.280 nan 0.000 0.567 175 K N 0.694 121.198 120.400 0.173 0.000 2.078 175 K HA 0.010 4.330 4.320 0.000 0.000 0.203 175 K C 2.217 178.892 176.600 0.125 0.000 1.043 175 K CA 0.999 57.358 56.287 0.120 0.000 0.960 175 K CB 0.173 32.723 32.500 0.083 0.000 0.761 175 K HN 0.273 nan 8.250 nan 0.000 0.448 176 I N -1.629 119.018 120.570 0.127 0.000 2.439 176 I HA -0.105 4.065 4.170 0.000 0.000 0.251 176 I C 2.061 178.298 176.117 0.200 0.000 1.139 176 I CA 0.971 62.349 61.300 0.130 0.000 1.438 176 I CB -0.243 37.812 38.000 0.092 0.000 1.085 176 I HN -0.067 nan 8.210 nan 0.000 0.427 177 F N 3.101 123.070 119.950 0.031 0.000 2.113 177 F HA 0.097 4.624 4.527 0.000 0.000 0.297 177 F C -0.439 175.357 175.800 -0.007 0.000 1.103 177 F CA 0.716 58.721 58.000 0.008 0.000 1.248 177 F CB -1.999 37.018 39.000 0.027 0.000 0.999 177 F HN 0.069 nan 8.300 nan 0.000 0.475 178 P HA -0.123 nan 4.420 nan 0.000 0.217 178 P C 1.598 178.903 177.300 0.008 0.000 1.150 178 P CA 2.301 65.384 63.100 -0.029 0.000 0.832 178 P CB -0.274 31.421 31.700 -0.009 0.000 0.787 179 A N 0.035 122.891 122.820 0.061 0.000 1.902 179 A HA -0.089 4.231 4.320 0.000 0.000 0.217 179 A C 2.316 179.923 177.584 0.038 0.000 1.181 179 A CA 2.051 54.121 52.037 0.055 0.000 0.623 179 A CB -1.572 17.477 19.000 0.082 0.000 0.818 179 A HN 0.194 nan 8.150 nan 0.000 0.443 180 A N -0.557 122.301 122.820 0.064 0.000 1.930 180 A HA 0.029 4.349 4.320 0.000 0.000 0.217 180 A C 2.106 179.671 177.584 -0.031 0.000 1.175 180 A CA 1.615 53.662 52.037 0.016 0.000 0.627 180 A CB -0.583 18.454 19.000 0.062 0.000 0.815 180 A HN 0.693 nan 8.150 nan 0.000 0.443 181 L N -0.229 120.982 121.223 -0.021 0.000 2.046 181 L HA -0.196 4.144 4.340 0.000 0.000 0.208 181 L C 2.457 179.286 176.870 -0.069 0.000 1.077 181 L CA 2.812 57.602 54.840 -0.083 0.000 0.747 181 L CB -0.796 41.154 42.059 -0.181 0.000 0.896 181 L HN 0.494 nan 8.230 nan 0.000 0.432 182 Q N -0.404 119.364 119.800 -0.053 0.000 2.084 182 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 182 Q C 2.134 178.102 176.000 -0.052 0.000 0.978 182 Q CA 2.087 57.865 55.803 -0.042 0.000 0.844 182 Q CB -0.545 28.179 28.738 -0.023 0.000 0.898 182 Q HN 0.627 nan 8.270 nan 0.000 0.426 183 L N -0.760 120.418 121.223 -0.075 0.000 2.012 183 L HA -0.199 4.141 4.340 0.000 0.000 0.210 183 L C 2.277 179.062 176.870 -0.142 0.000 1.073 183 L CA 1.248 56.001 54.840 -0.146 0.000 0.748 183 L CB -0.502 41.408 42.059 -0.248 0.000 0.891 183 L HN 0.160 nan 8.230 nan 0.000 0.431 184 V N -0.417 119.435 119.914 -0.103 0.000 2.407 184 V HA -0.168 3.952 4.120 0.000 0.000 0.245 184 V C 2.649 178.738 176.094 -0.008 0.000 1.041 184 V CA 1.543 63.825 62.300 -0.031 0.000 1.040 184 V CB -0.742 31.086 31.823 0.009 0.000 0.671 184 V HN 0.450 nan 8.190 nan 0.000 0.455 185 A N 0.837 123.644 122.820 -0.021 0.000 2.019 185 A HA -0.165 4.155 4.320 0.000 0.000 0.219 185 A C 2.387 179.963 177.584 -0.013 0.000 1.164 185 A CA 1.968 53.998 52.037 -0.012 0.000 0.644 185 A CB -0.556 18.430 19.000 -0.023 0.000 0.805 185 A HN 0.678 nan 8.150 nan 0.000 0.449 186 S N -1.946 113.739 115.700 -0.025 0.000 2.603 186 S HA 0.360 4.830 4.470 0.000 0.000 0.220 186 S C 1.430 176.018 174.600 -0.020 0.000 0.967 186 S CA 1.012 59.200 58.200 -0.020 0.000 0.920 186 S CB -0.374 62.814 63.200 -0.020 0.000 0.773 186 S HN 1.880 nan 8.310 nan 0.000 0.529 187 G N 0.616 109.401 108.800 -0.025 0.000 2.155 187 G HA2 -0.312 3.648 3.960 0.000 0.000 0.257 187 G HA3 -0.312 3.648 3.960 0.000 0.000 0.257 187 G C 0.697 175.569 174.900 -0.046 0.000 0.983 187 G CA 0.695 45.780 45.100 -0.025 0.000 0.676 187 G HN 0.524 nan 8.290 nan 0.000 0.528 188 T N -0.851 113.654 114.554 -0.081 0.000 2.857 188 T HA 0.220 4.570 4.350 0.000 0.000 0.266 188 T C 1.090 175.636 174.700 -0.258 0.000 1.048 188 T CA 1.417 63.449 62.100 -0.113 0.000 1.139 188 T CB 0.295 69.096 68.868 -0.111 0.000 0.874 188 T HN 0.342 nan 8.240 nan 0.000 0.455 189 V N 1.842 121.556 119.914 -0.333 0.000 2.448 189 V HA 0.460 4.580 4.120 0.000 0.000 0.295 189 V C -0.641 175.406 176.094 -0.078 0.000 1.025 189 V CA -0.787 61.262 62.300 -0.419 0.000 0.859 189 V CB 1.793 33.209 31.823 -0.677 0.000 0.988 189 V HN 0.278 nan 8.190 nan 0.000 0.431 190 Q N 2.909 122.693 119.800 -0.027 0.000 2.423 190 Q HA 0.571 4.911 4.340 0.000 0.000 0.278 190 Q C -1.095 174.858 176.000 -0.078 0.000 1.097 190 Q CA -0.851 54.950 55.803 -0.003 0.000 0.809 190 Q CB 3.234 31.945 28.738 -0.044 0.000 1.391 190 Q HN 0.607 nan 8.270 nan 0.000 0.428 191 L N 1.810 122.799 121.223 -0.389 0.000 2.315 191 L HA 0.416 4.756 4.340 0.000 0.000 0.283 191 L C 0.239 176.978 176.870 -0.218 0.000 1.089 191 L CA -0.100 54.466 54.840 -0.457 0.000 0.833 191 L CB 0.307 41.858 42.059 -0.846 0.000 1.170 191 L HN 0.785 nan 8.230 nan 0.000 0.442 192 G N 2.965 111.699 108.800 -0.111 0.000 2.572 192 G HA2 0.110 4.071 3.960 0.000 0.000 0.261 192 G HA3 0.110 4.071 3.960 0.000 0.000 0.261 192 G C 0.483 175.342 174.900 -0.069 0.000 1.197 192 G CA -0.340 44.721 45.100 -0.064 0.000 0.870 192 G HN 0.845 nan 8.290 nan 0.000 0.548 193 E N 0.490 120.659 120.200 -0.051 0.000 2.085 193 E HA -0.211 4.139 4.350 0.000 0.000 0.194 193 E C 2.015 178.593 176.600 -0.035 0.000 0.994 193 E CA 1.468 57.840 56.400 -0.047 0.000 0.801 193 E CB -0.041 29.637 29.700 -0.036 0.000 0.743 193 E HN 0.652 nan 8.360 nan 0.000 0.453 194 N N 0.507 119.193 118.700 -0.022 0.000 2.666 194 N HA -0.080 4.660 4.740 0.000 0.000 0.194 194 N C 1.085 176.588 175.510 -0.012 0.000 1.220 194 N CA 1.115 54.158 53.050 -0.012 0.000 0.928 194 N CB -0.233 38.253 38.487 -0.001 0.000 0.997 194 N HN 0.266 nan 8.380 nan 0.000 0.447 195 G N -1.112 107.671 108.800 -0.027 0.000 2.189 195 G HA2 -0.307 3.653 3.960 0.000 0.000 0.267 195 G HA3 -0.307 3.653 3.960 0.000 0.000 0.267 195 G C -0.137 174.758 174.900 -0.009 0.000 0.975 195 G CA 0.599 45.683 45.100 -0.027 0.000 0.644 195 G HN 0.469 nan 8.290 nan 0.000 0.537 196 K N 0.111 120.514 120.400 0.004 0.000 2.118 196 K HA 0.573 4.893 4.320 0.000 0.000 0.254 196 K C 0.804 177.437 176.600 0.056 0.000 0.961 196 K CA -1.029 55.283 56.287 0.042 0.000 0.876 196 K CB 1.628 34.158 32.500 0.050 0.000 1.077 196 K HN 0.189 nan 8.250 nan 0.000 0.440 197 I N 1.275 121.919 120.570 0.124 0.000 2.648 197 I HA -0.073 4.097 4.170 0.000 0.000 0.284 197 I C 0.373 176.602 176.117 0.188 0.000 1.153 197 I CA -0.026 61.383 61.300 0.182 0.000 1.426 197 I CB 0.580 38.756 38.000 0.293 0.000 1.381 197 I HN 0.486 nan 8.210 nan 0.000 0.571 198 C N 7.799 127.186 119.300 0.145 0.000 2.369 198 C HA 0.502 4.962 4.460 0.000 0.000 0.322 198 C C -0.856 174.224 174.990 0.151 0.000 1.258 198 C CA -0.700 58.413 59.018 0.160 0.000 1.487 198 C CB 0.251 28.036 27.740 0.075 0.000 2.165 198 C HN 0.745 nan 8.230 nan 0.000 0.483 199 W N 5.812 127.145 121.300 0.056 0.000 2.316 199 W HA 0.565 5.225 4.660 0.000 0.000 0.308 199 W C 0.143 176.685 176.519 0.038 0.000 1.106 199 W CA -0.320 57.057 57.345 0.052 0.000 1.262 199 W CB 1.199 30.686 29.460 0.046 0.000 1.233 199 W HN 0.624 nan 8.180 nan 0.000 0.447 200 V N 0.000 120.013 119.914 0.166 0.000 2.409 200 V HA 0.000 4.120 4.120 0.000 0.000 0.244 200 V CA 0.000 62.370 62.300 0.116 0.000 1.235 200 V CB 0.000 31.854 31.823 0.052 0.000 1.184 200 V HN 0.000 nan 8.190 nan 0.000 0.556