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 2gg5_1_A DATA FIRST_RESID 2 DATA SEQUENCE AISIKTPEDI EKMRVAGRLA AEVLEMIEPY VKPGVSTGEL DRICNDYIVN DATA SEQUENCE EQHAVSACLG YHGYPKSVCI SINEVVCHGI PDDAKLLKDG DIVNIDVTVI DATA SEQUENCE KDGFHGDTSK MFIVGKPTIM GERLCRITQE SLYLALRMVK PGINLREIGA DATA SEQUENCE AIQKFVEAEG FSVVREYCGH GIGRGFHEEP QVLHYDSRET NVVLKPGMTF DATA SEQUENCE TIEPMVNAGK KEIRTMKDGW TVKTKDRSLS AQYEHTIVVT DNGCEILTLR DATA SEQUENCE KDDTIPAIIS HDE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.604 177.584 0.034 0.000 1.274 2 A CA 0.000 52.051 52.037 0.024 0.000 0.836 2 A CB 0.000 19.015 19.000 0.024 0.000 0.831 3 I N 2.810 123.400 120.570 0.033 0.000 2.578 3 I HA 0.079 4.258 4.170 0.015 0.000 0.286 3 I C 1.370 177.521 176.117 0.057 0.000 1.126 3 I CA 0.312 61.641 61.300 0.048 0.000 1.380 3 I CB 0.619 38.643 38.000 0.040 0.000 1.408 3 I HN 0.661 nan 8.210 nan 0.000 0.532 4 S N 7.713 123.456 115.700 0.071 0.000 2.563 4 S HA 0.232 4.711 4.470 0.015 0.000 0.284 4 S C -0.182 174.468 174.600 0.083 0.000 1.331 4 S CA -0.565 57.682 58.200 0.078 0.000 1.047 4 S CB 0.953 64.210 63.200 0.095 0.000 0.859 4 S HN 0.406 nan 8.310 nan 0.000 0.514 5 I N 2.545 123.158 120.570 0.073 0.000 2.328 5 I HA 0.368 4.547 4.170 0.015 0.000 0.287 5 I C 0.211 176.367 176.117 0.066 0.000 1.012 5 I CA -0.747 60.592 61.300 0.065 0.000 1.195 5 I CB 1.059 39.088 38.000 0.048 0.000 1.350 5 I HN 0.662 nan 8.210 nan 0.000 0.464 6 K N 3.882 124.322 120.400 0.066 0.000 2.414 6 K HA 0.152 4.481 4.320 0.015 0.000 0.272 6 K C 0.815 177.427 176.600 0.019 0.000 0.993 6 K CA 0.028 56.347 56.287 0.054 0.000 0.964 6 K CB 0.388 32.901 32.500 0.022 0.000 0.925 6 K HN 0.762 nan 8.250 nan 0.000 0.487 7 T N -0.318 114.241 114.554 0.008 0.000 2.770 7 T HA 0.235 4.594 4.350 0.015 0.000 0.281 7 T C -1.655 173.018 174.700 -0.045 0.000 0.981 7 T CA -1.523 60.572 62.100 -0.008 0.000 0.955 7 T CB 0.609 69.478 68.868 0.002 0.000 1.060 7 T HN 0.244 nan 8.240 nan 0.000 0.531 8 P HA -0.042 nan 4.420 nan 0.000 0.215 8 P C 1.296 178.548 177.300 -0.080 0.000 1.157 8 P CA 1.113 64.181 63.100 -0.052 0.000 0.868 8 P CB 0.001 31.680 31.700 -0.034 0.000 0.788 9 E N -0.719 119.437 120.200 -0.074 0.000 2.106 9 E HA -0.151 4.208 4.350 0.015 0.000 0.192 9 E C 1.739 178.227 176.600 -0.186 0.000 0.984 9 E CA 1.130 57.476 56.400 -0.090 0.000 0.806 9 E CB -0.892 28.781 29.700 -0.045 0.000 0.750 9 E HN 0.245 nan 8.360 nan 0.000 0.458 10 D N 0.309 120.574 120.400 -0.225 0.000 2.084 10 D HA -0.123 4.526 4.640 0.015 0.000 0.194 10 D C 1.951 177.914 176.300 -0.562 0.000 0.990 10 D CA 0.855 54.543 54.000 -0.520 0.000 0.826 10 D CB -0.285 40.350 40.800 -0.274 0.000 0.971 10 D HN 0.145 nan 8.370 nan 0.000 0.453 11 I N 0.763 121.163 120.570 -0.282 0.000 2.248 11 I HA -0.284 3.895 4.170 0.015 0.000 0.248 11 I C 2.297 178.302 176.117 -0.186 0.000 1.107 11 I CA 1.109 62.292 61.300 -0.195 0.000 1.373 11 I CB -0.119 37.813 38.000 -0.112 0.000 1.055 11 I HN -0.048 nan 8.210 nan 0.000 0.418 12 E N 1.552 121.646 120.200 -0.177 0.000 2.106 12 E HA -0.201 4.158 4.350 0.015 0.000 0.192 12 E C 1.994 178.502 176.600 -0.154 0.000 0.984 12 E CA 1.540 57.858 56.400 -0.136 0.000 0.806 12 E CB -0.056 29.583 29.700 -0.101 0.000 0.750 12 E HN 0.366 nan 8.360 nan 0.000 0.458 13 K N -0.130 120.119 120.400 -0.252 0.000 2.057 13 K HA -0.088 4.241 4.320 0.015 0.000 0.206 13 K C 2.143 178.642 176.600 -0.168 0.000 1.050 13 K CA 1.490 57.636 56.287 -0.234 0.000 0.935 13 K CB -0.243 32.039 32.500 -0.365 0.000 0.715 13 K HN 0.216 nan 8.250 nan 0.000 0.439 14 M N 1.029 120.488 119.600 -0.235 0.000 2.144 14 M HA -0.163 4.326 4.480 0.015 0.000 0.260 14 M C 2.035 178.309 176.300 -0.043 0.000 1.067 14 M CA 1.607 56.863 55.300 -0.074 0.000 1.095 14 M CB -0.980 31.578 32.600 -0.070 0.000 1.365 14 M HN 0.161 nan 8.290 nan 0.000 0.406 15 R N 0.061 120.520 120.500 -0.070 0.000 2.070 15 R HA -0.091 4.259 4.340 0.015 0.000 0.233 15 R C 2.372 178.653 176.300 -0.032 0.000 1.137 15 R CA 1.432 57.501 56.100 -0.052 0.000 0.945 15 R CB -0.920 29.342 30.300 -0.062 0.000 0.845 15 R HN 0.255 nan 8.270 nan 0.000 0.430 16 V N 1.389 121.283 119.914 -0.034 0.000 2.231 16 V HA -0.326 3.803 4.120 0.015 0.000 0.250 16 V C 2.555 178.646 176.094 -0.005 0.000 1.058 16 V CA 2.240 64.530 62.300 -0.018 0.000 1.022 16 V CB -0.918 30.894 31.823 -0.018 0.000 0.640 16 V HN 0.458 nan 8.190 nan 0.000 0.445 17 A N 0.145 122.968 122.820 0.005 0.000 1.969 17 A HA -0.046 4.283 4.320 0.015 0.000 0.218 17 A C 2.379 179.972 177.584 0.017 0.000 1.169 17 A CA 1.865 53.911 52.037 0.016 0.000 0.635 17 A CB -1.105 17.925 19.000 0.051 0.000 0.810 17 A HN 0.572 nan 8.150 nan 0.000 0.445 18 G N -0.269 108.542 108.800 0.018 0.000 2.408 18 G HA2 -0.209 3.760 3.960 0.015 0.000 0.217 18 G HA3 -0.209 3.760 3.960 0.015 0.000 0.217 18 G C 1.716 176.635 174.900 0.032 0.000 1.150 18 G CA 0.977 46.094 45.100 0.028 0.000 0.776 18 G HN 0.634 nan 8.290 nan 0.000 0.542 19 R N 0.202 120.712 120.500 0.017 0.000 2.062 19 R HA 0.066 4.415 4.340 0.015 0.000 0.231 19 R C 2.421 178.743 176.300 0.037 0.000 1.136 19 R CA 1.015 57.130 56.100 0.025 0.000 0.948 19 R CB -0.569 29.737 30.300 0.010 0.000 0.845 19 R HN 0.339 nan 8.270 nan 0.000 0.430 20 L N 0.925 122.159 121.223 0.018 0.000 1.976 20 L HA -0.273 4.076 4.340 0.015 0.000 0.223 20 L C 2.877 179.769 176.870 0.037 0.000 1.081 20 L CA 1.911 56.756 54.840 0.008 0.000 0.784 20 L CB -0.876 41.169 42.059 -0.023 0.000 0.896 20 L HN 0.455 nan 8.230 nan 0.000 0.438 21 A N -0.385 122.455 122.820 0.033 0.000 1.883 21 A HA -0.199 4.130 4.320 0.015 0.000 0.217 21 A C 2.481 180.117 177.584 0.087 0.000 1.186 21 A CA 1.973 54.040 52.037 0.050 0.000 0.624 21 A CB -0.822 18.200 19.000 0.036 0.000 0.822 21 A HN 0.489 nan 8.150 nan 0.000 0.444 22 A N -0.410 122.467 122.820 0.094 0.000 1.972 22 A HA -0.178 4.152 4.320 0.015 0.000 0.219 22 A C 1.890 179.548 177.584 0.123 0.000 1.169 22 A CA 1.731 53.838 52.037 0.116 0.000 0.635 22 A CB -0.507 18.564 19.000 0.118 0.000 0.810 22 A HN 0.654 nan 8.150 nan 0.000 0.446 23 E N -0.376 119.899 120.200 0.124 0.000 2.106 23 E HA -0.106 4.253 4.350 0.015 0.000 0.192 23 E C 1.935 178.678 176.600 0.238 0.000 0.984 23 E CA 1.114 57.615 56.400 0.169 0.000 0.806 23 E CB -0.241 29.560 29.700 0.169 0.000 0.750 23 E HN 0.425 nan 8.360 nan 0.000 0.458 24 V N 1.348 121.408 119.914 0.243 0.000 2.282 24 V HA -0.293 3.836 4.120 0.015 0.000 0.249 24 V C 2.243 178.428 176.094 0.152 0.000 1.057 24 V CA 1.652 64.102 62.300 0.250 0.000 1.032 24 V CB -0.501 31.437 31.823 0.192 0.000 0.645 24 V HN 0.288 nan 8.190 nan 0.000 0.447 25 L N -0.352 120.971 121.223 0.167 0.000 2.217 25 L HA -0.097 4.253 4.340 0.015 0.000 0.211 25 L C 2.649 179.660 176.870 0.233 0.000 1.107 25 L CA 1.165 56.144 54.840 0.231 0.000 0.783 25 L CB -0.662 41.527 42.059 0.218 0.000 0.919 25 L HN 0.422 nan 8.230 nan 0.000 0.442 26 E N 0.132 120.427 120.200 0.158 0.000 2.031 26 E HA -0.274 4.085 4.350 0.015 0.000 0.193 26 E C 2.176 178.830 176.600 0.090 0.000 0.994 26 E CA 1.289 57.764 56.400 0.126 0.000 0.800 26 E CB -0.395 29.365 29.700 0.099 0.000 0.752 26 E HN 0.354 nan 8.360 nan 0.000 0.447 27 M N 1.504 121.119 119.600 0.027 0.000 2.108 27 M HA -0.195 4.294 4.480 0.015 0.000 0.257 27 M C 2.185 178.482 176.300 -0.005 0.000 1.071 27 M CA 1.547 56.780 55.300 -0.111 0.000 1.093 27 M CB -0.524 31.757 32.600 -0.531 0.000 1.345 27 M HN 0.144 nan 8.290 nan 0.000 0.403 28 I N 0.668 121.260 120.570 0.036 0.000 2.617 28 I HA -0.141 4.038 4.170 0.015 0.000 0.256 28 I C 2.296 178.430 176.117 0.029 0.000 1.167 28 I CA 0.942 62.274 61.300 0.053 0.000 1.469 28 I CB -0.538 37.417 38.000 -0.074 0.000 1.098 28 I HN 0.347 nan 8.210 nan 0.000 0.436 29 E N 1.419 121.675 120.200 0.093 0.000 2.114 29 E HA -0.224 4.135 4.350 0.015 0.000 0.199 29 E C -0.537 176.071 176.600 0.014 0.000 1.008 29 E CA 2.089 58.571 56.400 0.137 0.000 0.810 29 E CB -1.339 28.570 29.700 0.349 0.000 0.739 29 E HN 0.346 nan 8.360 nan 0.000 0.456 30 P HA -0.172 nan 4.420 nan 0.000 0.216 30 P C 0.962 178.137 177.300 -0.209 0.000 1.153 30 P CA 1.474 64.469 63.100 -0.175 0.000 0.858 30 P CB -0.560 30.938 31.700 -0.336 0.000 0.789 31 Y N -0.938 119.301 120.300 -0.102 0.000 2.553 31 Y HA 0.057 4.613 4.550 0.010 0.000 0.303 31 Y C 1.163 176.974 175.900 -0.149 0.000 1.194 31 Y CA -0.168 57.862 58.100 -0.116 0.000 1.305 31 Y CB -0.582 37.801 38.460 -0.129 0.000 1.045 31 Y HN -0.281 nan 8.280 nan 0.000 0.514 32 V N 2.023 121.902 119.914 -0.058 0.000 2.096 32 V HA 0.127 4.256 4.120 0.015 0.000 0.259 32 V C 0.065 176.125 176.094 -0.057 0.000 1.420 32 V CA -0.293 61.923 62.300 -0.140 0.000 1.336 32 V CB -0.766 30.837 31.823 -0.367 0.000 1.394 32 V HN 0.055 nan 8.190 nan 0.000 0.494 33 K N 2.624 123.007 120.400 -0.029 0.000 2.238 33 K HA 0.627 4.956 4.320 0.015 0.000 0.239 33 K C -2.732 173.862 176.600 -0.011 0.000 0.987 33 K CA -2.627 53.652 56.287 -0.013 0.000 0.857 33 K CB 1.411 33.904 32.500 -0.011 0.000 1.154 33 K HN 0.027 nan 8.250 nan 0.000 0.439 34 P HA 0.046 nan 4.420 nan 0.000 0.268 34 P C 0.692 177.989 177.300 -0.005 0.000 1.208 34 P CA 0.783 63.881 63.100 -0.003 0.000 0.777 34 P CB 0.389 32.089 31.700 0.000 0.000 0.875 35 G N -0.006 108.791 108.800 -0.005 0.000 2.304 35 G HA2 -0.268 3.701 3.960 0.015 0.000 0.252 35 G HA3 -0.268 3.701 3.960 0.015 0.000 0.252 35 G C 0.355 175.250 174.900 -0.007 0.000 1.014 35 G CA 0.186 45.283 45.100 -0.005 0.000 0.619 35 G HN 0.670 nan 8.290 nan 0.000 0.525 36 V N 1.924 121.832 119.914 -0.010 0.000 3.051 36 V HA 0.570 4.699 4.120 0.015 0.000 0.306 36 V C 1.029 177.108 176.094 -0.025 0.000 1.083 36 V CA 0.726 63.018 62.300 -0.014 0.000 1.104 36 V CB 1.619 33.434 31.823 -0.012 0.000 1.027 36 V HN 1.384 nan 8.190 nan 0.000 0.483 37 S N 2.306 117.987 115.700 -0.031 0.000 2.509 37 S HA 0.270 4.750 4.470 0.015 0.000 0.297 37 S C 1.091 175.664 174.600 -0.045 0.000 1.118 37 S CA 0.132 58.312 58.200 -0.033 0.000 1.074 37 S CB 1.514 64.696 63.200 -0.030 0.000 1.038 37 S HN 1.124 nan 8.310 nan 0.000 0.498 38 T N 1.104 115.635 114.554 -0.039 0.000 2.803 38 T HA -0.029 4.330 4.350 0.015 0.000 0.269 38 T C 1.982 176.652 174.700 -0.049 0.000 1.052 38 T CA 1.543 63.617 62.100 -0.044 0.000 1.136 38 T CB -1.350 67.502 68.868 -0.026 0.000 0.864 38 T HN 0.882 nan 8.240 nan 0.000 0.467 39 G N 1.297 110.070 108.800 -0.045 0.000 2.476 39 G HA2 -0.273 3.696 3.960 0.015 0.000 0.218 39 G HA3 -0.273 3.696 3.960 0.015 0.000 0.218 39 G C 1.478 176.341 174.900 -0.062 0.000 1.164 39 G CA 1.199 46.269 45.100 -0.050 0.000 0.768 39 G HN 0.589 nan 8.290 nan 0.000 0.560 40 E N 0.694 120.855 120.200 -0.066 0.000 2.049 40 E HA -0.148 4.211 4.350 0.015 0.000 0.198 40 E C 2.597 179.119 176.600 -0.131 0.000 1.007 40 E CA 1.174 57.521 56.400 -0.089 0.000 0.809 40 E CB -0.563 29.091 29.700 -0.077 0.000 0.749 40 E HN 0.482 nan 8.360 nan 0.000 0.450 41 L N 0.292 121.437 121.223 -0.129 0.000 2.013 41 L HA -0.216 4.133 4.340 0.015 0.000 0.212 41 L C 2.448 179.240 176.870 -0.131 0.000 1.073 41 L CA 1.914 56.658 54.840 -0.159 0.000 0.753 41 L CB -0.787 41.185 42.059 -0.144 0.000 0.890 41 L HN 0.229 nan 8.230 nan 0.000 0.432 42 D N -0.054 120.295 120.400 -0.086 0.000 2.104 42 D HA -0.232 4.417 4.640 0.015 0.000 0.194 42 D C 2.267 178.527 176.300 -0.067 0.000 0.994 42 D CA 1.350 55.317 54.000 -0.056 0.000 0.830 42 D CB 0.076 40.853 40.800 -0.039 0.000 0.959 42 D HN 0.037 nan 8.370 nan 0.000 0.452 43 R N -0.209 120.242 120.500 -0.082 0.000 2.115 43 R HA -0.169 4.180 4.340 0.015 0.000 0.239 43 R C 2.477 178.714 176.300 -0.105 0.000 1.133 43 R CA 2.031 58.080 56.100 -0.084 0.000 0.935 43 R CB -0.538 29.710 30.300 -0.087 0.000 0.853 43 R HN 0.309 nan 8.270 nan 0.000 0.433 44 I N -0.258 120.207 120.570 -0.174 0.000 2.151 44 I HA -0.445 3.734 4.170 0.015 0.000 0.243 44 I C 2.454 178.484 176.117 -0.145 0.000 1.080 44 I CA 1.534 62.684 61.300 -0.250 0.000 1.339 44 I CB -0.378 37.309 38.000 -0.520 0.000 1.039 44 I HN 0.371 nan 8.210 nan 0.000 0.409 45 C N 0.083 119.324 119.300 -0.097 0.000 2.440 45 C HA -0.118 4.352 4.460 0.015 0.000 0.278 45 C C 2.674 177.694 174.990 0.049 0.000 1.295 45 C CA 0.834 59.854 59.018 0.003 0.000 1.738 45 C CB -1.541 26.200 27.740 0.002 0.000 1.987 45 C HN 0.588 nan 8.230 nan 0.000 0.492 46 N N 1.131 119.833 118.700 0.003 0.000 2.142 46 N HA -0.157 4.593 4.740 0.015 0.000 0.186 46 N C 1.141 176.653 175.510 0.002 0.000 1.023 46 N CA 1.376 54.426 53.050 -0.000 0.000 0.852 46 N CB -0.275 38.203 38.487 -0.015 0.000 0.998 46 N HN 0.490 nan 8.380 nan 0.000 0.424 47 D N -0.015 120.386 120.400 0.003 0.000 2.104 47 D HA -0.191 4.459 4.640 0.015 0.000 0.194 47 D C 1.661 177.983 176.300 0.036 0.000 0.994 47 D CA 0.961 54.964 54.000 0.006 0.000 0.830 47 D CB -0.521 40.275 40.800 -0.005 0.000 0.959 47 D HN 0.412 nan 8.370 nan 0.000 0.452 48 Y N 1.358 121.607 120.300 -0.084 0.000 2.089 48 Y HA -0.202 4.359 4.550 0.019 0.000 0.282 48 Y C 2.530 178.371 175.900 -0.097 0.000 1.139 48 Y CA 1.159 59.209 58.100 -0.084 0.000 1.123 48 Y CB -0.252 38.171 38.460 -0.062 0.000 0.980 48 Y HN -0.157 nan 8.280 nan 0.000 0.493 49 I N -0.777 119.769 120.570 -0.040 0.000 2.229 49 I HA -0.412 3.767 4.170 0.015 0.000 0.250 49 I C 1.904 177.913 176.117 -0.179 0.000 1.096 49 I CA 1.650 62.872 61.300 -0.131 0.000 1.358 49 I CB -0.433 37.538 38.000 -0.047 0.000 1.047 49 I HN 0.185 nan 8.210 nan 0.000 0.422 50 V N -0.066 119.765 119.914 -0.138 0.000 2.521 50 V HA -0.070 4.059 4.120 0.015 0.000 0.239 50 V C 1.726 177.713 176.094 -0.178 0.000 1.053 50 V CA 1.704 63.940 62.300 -0.107 0.000 1.073 50 V CB -0.725 31.069 31.823 -0.048 0.000 0.746 50 V HN 0.366 nan 8.190 nan 0.000 0.476 51 N N 0.123 118.706 118.700 -0.196 0.000 2.148 51 N HA -0.095 4.654 4.740 0.015 0.000 0.186 51 N C 1.801 176.974 175.510 -0.562 0.000 1.031 51 N CA 1.290 54.207 53.050 -0.222 0.000 0.848 51 N CB 0.019 38.456 38.487 -0.082 0.000 1.005 51 N HN 0.481 nan 8.380 nan 0.000 0.427 52 E N 1.302 121.214 120.200 -0.481 0.000 2.021 52 E HA -0.108 4.252 4.350 0.015 0.000 0.189 52 E C 1.828 178.011 176.600 -0.695 0.000 0.980 52 E CA 0.915 56.998 56.400 -0.527 0.000 0.803 52 E CB -0.271 29.164 29.700 -0.441 0.000 0.766 52 E HN 0.443 nan 8.360 nan 0.000 0.449 53 Q N -0.051 119.361 119.800 -0.647 0.000 2.297 53 Q HA -0.066 4.283 4.340 0.015 0.000 0.204 53 Q C -0.275 175.591 176.000 -0.224 0.000 0.962 53 Q CA 0.397 55.950 55.803 -0.418 0.000 0.879 53 Q CB 0.017 28.517 28.738 -0.397 0.000 0.947 53 Q HN 0.363 nan 8.270 nan 0.000 0.462 54 H N -1.437 117.554 119.070 -0.132 0.000 2.756 54 H HA -0.138 4.428 4.556 0.017 0.000 0.315 54 H C -0.443 174.836 175.328 -0.081 0.000 1.210 54 H CA 0.785 56.781 56.048 -0.087 0.000 1.150 54 H CB -1.813 27.908 29.762 -0.068 0.000 1.463 54 H HN 0.377 nan 8.280 nan 0.000 0.427 55 A N 0.020 122.815 122.820 -0.042 0.000 2.437 55 A HA 0.825 5.154 4.320 0.015 0.000 0.292 55 A C 0.333 177.881 177.584 -0.060 0.000 1.173 55 A CA -0.151 51.854 52.037 -0.053 0.000 0.785 55 A CB 1.963 20.915 19.000 -0.080 0.000 1.351 55 A HN 0.459 nan 8.150 nan 0.000 0.431 56 V N -1.166 118.704 119.914 -0.074 0.000 2.547 56 V HA 0.748 4.877 4.120 0.015 0.000 0.299 56 V C 0.385 176.422 176.094 -0.095 0.000 1.040 56 V CA -0.389 61.868 62.300 -0.071 0.000 0.913 56 V CB 1.180 32.965 31.823 -0.065 0.000 0.992 56 V HN 1.067 nan 8.190 nan 0.000 0.449 57 S N 2.814 118.474 115.700 -0.068 0.000 2.549 57 S HA 0.467 4.946 4.470 0.015 0.000 0.286 57 S C 1.235 175.777 174.600 -0.097 0.000 1.314 57 S CA 0.145 58.299 58.200 -0.076 0.000 1.062 57 S CB 0.974 64.160 63.200 -0.024 0.000 0.865 57 S HN 1.567 nan 8.310 nan 0.000 0.498 58 A N 4.018 126.726 122.820 -0.187 0.000 2.132 58 A HA 0.098 4.427 4.320 0.015 0.000 0.213 58 A C 2.256 179.786 177.584 -0.091 0.000 1.154 58 A CA 0.415 52.321 52.037 -0.218 0.000 0.753 58 A CB -0.911 17.776 19.000 -0.521 0.000 0.826 58 A HN 0.921 nan 8.150 nan 0.000 0.469 59 C N -0.759 118.505 119.300 -0.061 0.000 2.398 59 C HA -0.052 4.418 4.460 0.015 0.000 0.276 59 C C 1.204 176.341 174.990 0.244 0.000 1.222 59 C CA 0.339 59.406 59.018 0.082 0.000 1.746 59 C CB -1.294 26.468 27.740 0.037 0.000 2.039 59 C HN 0.541 nan 8.230 nan 0.000 0.470 60 L N 1.093 122.419 121.223 0.171 0.000 2.418 60 L HA 0.435 4.784 4.340 0.015 0.000 0.274 60 L C 1.336 178.302 176.870 0.159 0.000 1.135 60 L CA 1.171 56.103 54.840 0.155 0.000 0.870 60 L CB -0.233 41.869 42.059 0.071 0.000 1.154 60 L HN 0.600 nan 8.230 nan 0.000 0.462 61 G N 3.828 112.721 108.800 0.156 0.000 2.196 61 G HA2 -0.384 3.585 3.960 0.015 0.000 0.268 61 G HA3 -0.384 3.585 3.960 0.015 0.000 0.268 61 G C 0.313 175.326 174.900 0.188 0.000 0.975 61 G CA 0.617 45.806 45.100 0.149 0.000 0.648 61 G HN 0.767 nan 8.290 nan 0.000 0.538 62 Y N 2.640 123.026 120.300 0.143 0.000 2.770 62 Y HA 0.250 4.810 4.550 0.016 0.000 0.342 62 Y C 1.623 177.671 175.900 0.246 0.000 1.221 62 Y CA 0.678 58.856 58.100 0.129 0.000 1.560 62 Y CB -0.314 38.292 38.460 0.244 0.000 1.213 62 Y HN 0.481 nan 8.280 nan 0.000 0.525 63 H N 3.567 122.508 119.070 -0.215 0.000 2.806 63 H HA -0.259 4.306 4.556 0.015 0.000 0.303 63 H C 1.483 176.999 175.328 0.314 0.000 1.089 63 H CA 1.351 57.391 56.048 -0.013 0.000 1.165 63 H CB -1.437 28.263 29.762 -0.103 0.000 1.350 63 H HN 1.136 nan 8.280 nan 0.000 0.373 64 G N -0.951 108.068 108.800 0.365 0.000 2.176 64 G HA2 -0.342 3.627 3.960 0.015 0.000 0.232 64 G HA3 -0.342 3.627 3.960 0.015 0.000 0.232 64 G C 0.042 175.144 174.900 0.336 0.000 0.986 64 G CA 0.070 45.400 45.100 0.384 0.000 0.643 64 G HN 0.533 nan 8.290 nan 0.000 0.522 65 Y N 2.713 123.048 120.300 0.058 0.000 2.852 65 Y HA 0.207 4.765 4.550 0.015 0.000 0.343 65 Y C -0.221 175.540 175.900 -0.232 0.000 1.280 65 Y CA 0.124 57.936 58.100 -0.480 0.000 1.604 65 Y CB 0.898 39.082 38.460 -0.460 0.000 1.216 65 Y HN 0.143 nan 8.280 nan 0.000 0.541 66 P HA -0.007 nan 4.420 nan 0.000 0.245 66 P C -0.405 176.670 177.300 -0.375 0.000 1.206 66 P CA 0.870 63.705 63.100 -0.442 0.000 0.781 66 P CB 0.707 32.143 31.700 -0.439 0.000 0.994 67 K N -1.502 118.621 120.400 -0.461 0.000 2.399 67 K HA 0.403 4.732 4.320 0.015 0.000 0.260 67 K C 0.685 177.325 176.600 0.067 0.000 1.049 67 K CA -0.663 55.510 56.287 -0.191 0.000 0.890 67 K CB 1.097 33.459 32.500 -0.230 0.000 1.430 67 K HN -0.377 nan 8.250 nan 0.000 0.459 68 S N -0.152 115.592 115.700 0.073 0.000 2.492 68 S HA 0.071 4.550 4.470 0.015 0.000 0.218 68 S C 0.493 175.149 174.600 0.093 0.000 1.016 68 S CA -0.107 58.140 58.200 0.079 0.000 0.916 68 S CB 0.339 63.552 63.200 0.022 0.000 0.791 68 S HN 0.426 nan 8.310 nan 0.000 0.513 69 V N -1.282 118.705 119.914 0.122 0.000 3.049 69 V HA 0.672 4.801 4.120 0.015 0.000 0.309 69 V C -0.764 175.411 176.094 0.135 0.000 1.148 69 V CA -1.507 60.838 62.300 0.075 0.000 0.990 69 V CB 1.037 32.885 31.823 0.042 0.000 1.039 69 V HN 0.140 nan 8.190 nan 0.000 0.430 70 C N 3.200 122.529 119.300 0.048 0.000 2.398 70 C HA 0.808 5.277 4.460 0.015 0.000 0.364 70 C C 0.107 175.143 174.990 0.077 0.000 1.219 70 C CA -0.489 58.583 59.018 0.090 0.000 2.312 70 C CB -0.077 27.664 27.740 0.001 0.000 2.428 70 C HN 0.828 nan 8.230 nan 0.000 0.564 71 I N 2.116 122.737 120.570 0.086 0.000 2.563 71 I HA 0.212 4.391 4.170 0.015 0.000 0.285 71 I C -0.554 175.591 176.117 0.045 0.000 1.123 71 I CA 0.315 61.644 61.300 0.047 0.000 1.059 71 I CB 1.457 39.472 38.000 0.025 0.000 1.229 71 I HN 0.663 nan 8.210 nan 0.000 0.442 72 S N 6.664 122.380 115.700 0.027 0.000 2.472 72 S HA 0.724 5.203 4.470 0.015 0.000 0.303 72 S C -0.392 174.211 174.600 0.004 0.000 1.099 72 S CA -0.543 57.667 58.200 0.015 0.000 1.077 72 S CB 2.059 65.254 63.200 -0.008 0.000 1.031 72 S HN 0.353 nan 8.310 nan 0.000 0.487 73 I N 2.797 123.370 120.570 0.005 0.000 2.569 73 I HA 0.391 4.570 4.170 0.015 0.000 0.296 73 I C 0.336 176.449 176.117 -0.007 0.000 1.028 73 I CA -0.586 60.714 61.300 -0.000 0.000 1.082 73 I CB 1.565 39.567 38.000 0.003 0.000 1.264 73 I HN 0.585 nan 8.210 nan 0.000 0.429 74 N N 3.618 122.310 118.700 -0.013 0.000 1.518 74 N HA -0.313 4.437 4.740 0.015 0.000 0.146 74 N C 1.190 176.684 175.510 -0.027 0.000 0.621 74 N CA 2.002 55.040 53.050 -0.019 0.000 1.108 74 N CB -0.734 37.746 38.487 -0.011 0.000 1.310 74 N HN 0.844 nan 8.380 nan 0.000 0.457 75 E N 2.628 122.817 120.200 -0.019 0.000 2.511 75 E HA 0.042 4.401 4.350 0.015 0.000 0.196 75 E C -0.004 176.589 176.600 -0.011 0.000 1.066 75 E CA 0.265 56.654 56.400 -0.019 0.000 0.871 75 E CB -0.237 29.456 29.700 -0.011 0.000 0.863 75 E HN 0.366 nan 8.360 nan 0.000 0.520 76 V N 2.101 122.010 119.914 -0.008 0.000 2.508 76 V HA -0.025 4.105 4.120 0.015 0.000 0.281 76 V C 1.512 177.591 176.094 -0.025 0.000 1.041 76 V CA -0.198 62.100 62.300 -0.004 0.000 1.016 76 V CB 1.397 33.226 31.823 0.011 0.000 0.984 76 V HN 0.027 nan 8.190 nan 0.000 0.478 77 V N 3.689 123.583 119.914 -0.034 0.000 2.575 77 V HA 0.034 4.163 4.120 0.015 0.000 0.242 77 V C 0.754 176.775 176.094 -0.121 0.000 1.045 77 V CA 1.365 63.633 62.300 -0.054 0.000 1.065 77 V CB 0.415 32.228 31.823 -0.016 0.000 0.717 77 V HN 1.086 nan 8.190 nan 0.000 0.467 78 C N -2.562 116.621 119.300 -0.195 0.000 3.259 78 C HA 0.512 4.981 4.460 0.015 0.000 0.344 78 C C 0.360 175.182 174.990 -0.280 0.000 1.401 78 C CA -0.593 58.224 59.018 -0.334 0.000 1.219 78 C CB 0.610 27.921 27.740 -0.715 0.000 1.521 78 C HN 0.767 nan 8.230 nan 0.000 0.455 79 H N -0.803 118.266 119.070 -0.001 0.000 2.731 79 H HA -0.100 4.465 4.556 0.015 0.000 0.305 79 H C 0.932 176.390 175.328 0.216 0.000 1.132 79 H CA 0.600 56.714 56.048 0.111 0.000 1.148 79 H CB -1.634 28.289 29.762 0.269 0.000 1.379 79 H HN 1.260 nan 8.280 nan 0.000 0.398 80 G N 0.747 109.668 108.800 0.202 0.000 2.491 80 G HA2 0.350 4.319 3.960 0.015 0.000 0.238 80 G HA3 0.350 4.319 3.960 0.015 0.000 0.238 80 G C 0.402 175.410 174.900 0.181 0.000 1.277 80 G CA -0.366 44.833 45.100 0.165 0.000 0.851 80 G HN 0.373 nan 8.290 nan 0.000 0.573 81 I N 2.442 123.078 120.570 0.111 0.000 2.315 81 I HA 0.195 4.374 4.170 0.015 0.000 0.291 81 I C -2.183 173.932 176.117 -0.003 0.000 1.006 81 I CA -2.234 59.076 61.300 0.018 0.000 1.265 81 I CB 1.471 39.425 38.000 -0.077 0.000 1.387 81 I HN 0.186 nan 8.210 nan 0.000 0.475 82 P HA -0.049 nan 4.420 nan 0.000 0.253 82 P C -0.558 176.714 177.300 -0.045 0.000 1.170 82 P CA 0.567 63.650 63.100 -0.027 0.000 0.806 82 P CB 0.092 31.773 31.700 -0.032 0.000 0.775 83 D N 3.143 123.525 120.400 -0.030 0.000 2.454 83 D HA 0.088 4.737 4.640 0.015 0.000 0.247 83 D C 0.440 176.724 176.300 -0.027 0.000 1.129 83 D CA -0.496 53.486 54.000 -0.029 0.000 0.877 83 D CB 0.351 41.141 40.800 -0.016 0.000 1.082 83 D HN 0.010 nan 8.370 nan 0.000 0.537 84 D N 2.652 123.033 120.400 -0.032 0.000 2.404 84 D HA -0.199 4.450 4.640 0.015 0.000 0.210 84 D C 1.244 177.531 176.300 -0.021 0.000 0.994 84 D CA 1.329 55.311 54.000 -0.029 0.000 0.955 84 D CB 0.196 40.979 40.800 -0.029 0.000 0.874 84 D HN 0.516 nan 8.370 nan 0.000 0.474 85 A N -0.845 121.965 122.820 -0.017 0.000 2.382 85 A HA 0.109 4.439 4.320 0.015 0.000 0.228 85 A C 1.057 178.635 177.584 -0.009 0.000 1.217 85 A CA -0.245 51.785 52.037 -0.012 0.000 0.923 85 A CB 0.398 19.393 19.000 -0.008 0.000 0.979 85 A HN -0.070 nan 8.150 nan 0.000 0.515 86 K N 1.197 121.590 120.400 -0.011 0.000 2.339 86 K HA 0.538 4.868 4.320 0.015 0.000 0.286 86 K C -0.903 175.690 176.600 -0.013 0.000 1.050 86 K CA 0.168 56.450 56.287 -0.009 0.000 0.956 86 K CB -0.050 32.446 32.500 -0.007 0.000 0.990 86 K HN 0.353 nan 8.250 nan 0.000 0.475 87 L N 4.783 126.000 121.223 -0.010 0.000 2.354 87 L HA 0.510 4.860 4.340 0.015 0.000 0.269 87 L C -0.400 176.464 176.870 -0.011 0.000 1.005 87 L CA -1.279 53.554 54.840 -0.012 0.000 0.819 87 L CB 1.391 43.444 42.059 -0.010 0.000 1.311 87 L HN 0.346 nan 8.230 nan 0.000 0.423 88 L N 2.825 124.040 121.223 -0.014 0.000 2.361 88 L HA 0.295 4.644 4.340 0.015 0.000 0.278 88 L C 0.181 177.048 176.870 -0.005 0.000 1.113 88 L CA -0.237 54.597 54.840 -0.011 0.000 0.849 88 L CB 0.247 42.295 42.059 -0.019 0.000 1.155 88 L HN 0.625 nan 8.230 nan 0.000 0.452 89 K N 1.056 121.456 120.400 -0.001 0.000 2.095 89 K HA 0.408 4.738 4.320 0.015 0.000 0.252 89 K C -0.597 176.006 176.600 0.006 0.000 0.977 89 K CA -1.121 55.167 56.287 0.002 0.000 0.900 89 K CB 0.969 33.470 32.500 0.002 0.000 1.060 89 K HN 0.252 nan 8.250 nan 0.000 0.449 90 D N 0.021 120.425 120.400 0.006 0.000 2.694 90 D HA -0.016 4.634 4.640 0.015 0.000 0.223 90 D C 1.150 177.456 176.300 0.011 0.000 1.158 90 D CA 2.844 56.850 54.000 0.010 0.000 0.859 90 D CB 0.156 40.961 40.800 0.008 0.000 1.210 90 D HN 0.795 nan 8.370 nan 0.000 0.506 91 G N 2.119 110.928 108.800 0.014 0.000 2.179 91 G HA2 -0.261 3.708 3.960 0.015 0.000 0.260 91 G HA3 -0.261 3.708 3.960 0.015 0.000 0.260 91 G C -0.052 174.856 174.900 0.013 0.000 0.977 91 G CA 0.237 45.345 45.100 0.014 0.000 0.641 91 G HN 0.621 nan 8.290 nan 0.000 0.533 92 D N 0.746 121.155 120.400 0.015 0.000 2.308 92 D HA 0.490 5.139 4.640 0.015 0.000 0.251 92 D C 1.164 177.476 176.300 0.020 0.000 1.127 92 D CA -0.174 53.834 54.000 0.013 0.000 0.876 92 D CB 1.084 41.891 40.800 0.011 0.000 1.176 92 D HN 0.706 nan 8.370 nan 0.000 0.446 93 I N -0.480 120.096 120.570 0.010 0.000 2.365 93 I HA 0.495 4.675 4.170 0.015 0.000 0.291 93 I C -0.956 175.168 176.117 0.013 0.000 1.004 93 I CA -0.563 60.743 61.300 0.010 0.000 1.311 93 I CB 1.202 39.194 38.000 -0.014 0.000 1.401 93 I HN -0.106 nan 8.210 nan 0.000 0.491 94 V N 6.653 126.592 119.914 0.042 0.000 2.488 94 V HA 0.305 4.434 4.120 0.015 0.000 0.293 94 V C -0.184 175.960 176.094 0.084 0.000 1.027 94 V CA -0.599 61.736 62.300 0.058 0.000 0.862 94 V CB 1.286 33.151 31.823 0.070 0.000 1.008 94 V HN 0.864 nan 8.190 nan 0.000 0.428 95 N N 5.225 123.932 118.700 0.012 0.000 2.472 95 N HA 0.498 5.247 4.740 0.015 0.000 0.277 95 N C -1.101 174.441 175.510 0.054 0.000 1.081 95 N CA -0.165 52.879 53.050 -0.009 0.000 0.973 95 N CB 1.244 39.681 38.487 -0.083 0.000 1.105 95 N HN 0.609 nan 8.380 nan 0.000 0.470 96 I N 2.009 122.645 120.570 0.110 0.000 2.447 96 I HA 0.171 4.350 4.170 0.015 0.000 0.287 96 I C -0.636 175.528 176.117 0.079 0.000 1.023 96 I CA -0.830 60.531 61.300 0.102 0.000 1.083 96 I CB 1.951 40.036 38.000 0.142 0.000 1.245 96 I HN 0.354 nan 8.210 nan 0.000 0.434 97 D N 6.630 127.060 120.400 0.051 0.000 2.425 97 D HA 0.427 5.077 4.640 0.015 0.000 0.240 97 D C -1.195 175.127 176.300 0.038 0.000 1.080 97 D CA -0.259 53.768 54.000 0.044 0.000 0.836 97 D CB 2.159 42.989 40.800 0.050 0.000 1.125 97 D HN 0.102 nan 8.370 nan 0.000 0.525 98 V N 3.439 123.376 119.914 0.039 0.000 2.459 98 V HA 0.574 4.703 4.120 0.015 0.000 0.295 98 V C 0.114 176.196 176.094 -0.020 0.000 1.029 98 V CA -0.402 61.908 62.300 0.017 0.000 0.874 98 V CB 2.006 33.854 31.823 0.043 0.000 0.985 98 V HN 0.648 nan 8.190 nan 0.000 0.438 99 T N 3.650 118.146 114.554 -0.096 0.000 2.916 99 T HA 0.698 5.057 4.350 0.015 0.000 0.298 99 T C -1.009 173.554 174.700 -0.229 0.000 1.031 99 T CA -0.482 61.494 62.100 -0.207 0.000 0.993 99 T CB 2.002 70.564 68.868 -0.510 0.000 1.045 99 T HN 0.377 nan 8.240 nan 0.000 0.454 100 V N 3.642 123.428 119.914 -0.213 0.000 2.971 100 V HA 0.602 4.731 4.120 0.015 0.000 0.309 100 V C -1.209 174.714 176.094 -0.284 0.000 1.130 100 V CA -0.961 61.224 62.300 -0.193 0.000 0.964 100 V CB 2.076 33.837 31.823 -0.103 0.000 1.029 100 V HN 0.773 nan 8.190 nan 0.000 0.427 101 I N 3.303 123.678 120.570 -0.324 0.000 2.441 101 I HA 0.727 4.907 4.170 0.015 0.000 0.295 101 I C -0.634 175.380 176.117 -0.172 0.000 0.994 101 I CA -0.954 60.120 61.300 -0.377 0.000 1.144 101 I CB 1.740 39.454 38.000 -0.477 0.000 1.314 101 I HN 0.482 nan 8.210 nan 0.000 0.445 102 K N 3.571 123.914 120.400 -0.094 0.000 2.565 102 K HA 0.287 4.616 4.320 0.015 0.000 0.251 102 K C -0.616 176.003 176.600 0.033 0.000 0.956 102 K CA -0.236 56.036 56.287 -0.026 0.000 0.809 102 K CB 1.057 33.550 32.500 -0.012 0.000 1.267 102 K HN 0.590 nan 8.250 nan 0.000 0.438 103 D N 3.210 123.631 120.400 0.035 0.000 2.882 103 D HA -0.204 4.446 4.640 0.015 0.000 0.229 103 D C 0.623 177.004 176.300 0.135 0.000 1.167 103 D CA 2.722 56.771 54.000 0.081 0.000 0.759 103 D CB -0.856 40.005 40.800 0.101 0.000 1.088 103 D HN 1.032 nan 8.370 nan 0.000 0.425 104 G N -2.425 106.396 108.800 0.035 0.000 2.157 104 G HA2 -0.261 3.708 3.960 0.015 0.000 0.239 104 G HA3 -0.261 3.708 3.960 0.015 0.000 0.239 104 G C 0.146 174.911 174.900 -0.225 0.000 0.982 104 G CA -0.017 45.032 45.100 -0.086 0.000 0.650 104 G HN 0.415 nan 8.290 nan 0.000 0.527 105 F N 0.341 120.299 119.950 0.013 0.000 2.551 105 F HA 0.675 5.210 4.527 0.014 0.000 0.316 105 F C 0.507 176.329 175.800 0.037 0.000 1.089 105 F CA -1.090 56.967 58.000 0.095 0.000 0.915 105 F CB 1.532 40.569 39.000 0.063 0.000 1.186 105 F HN 0.036 nan 8.300 nan 0.000 0.456 106 H N 0.530 119.667 119.070 0.112 0.000 2.525 106 H HA 0.562 5.126 4.556 0.014 0.000 0.339 106 H C 0.317 175.667 175.328 0.037 0.000 1.109 106 H CA -0.748 55.307 56.048 0.012 0.000 1.352 106 H CB 0.969 30.694 29.762 -0.061 0.000 1.461 106 H HN 0.742 nan 8.280 nan 0.000 0.533 107 G N 0.764 109.605 108.800 0.067 0.000 2.452 107 G HA2 0.444 4.413 3.960 0.015 0.000 0.324 107 G HA3 0.444 4.413 3.960 0.015 0.000 0.324 107 G C -1.229 173.689 174.900 0.029 0.000 1.214 107 G CA -0.501 44.634 45.100 0.058 0.000 0.947 107 G HN 0.617 nan 8.290 nan 0.000 0.478 108 D N -0.323 120.116 120.400 0.064 0.000 2.763 108 D HA 0.595 5.244 4.640 0.015 0.000 0.235 108 D C -0.619 175.739 176.300 0.097 0.000 1.334 108 D CA -0.222 53.822 54.000 0.073 0.000 0.950 108 D CB 2.075 42.965 40.800 0.151 0.000 1.433 108 D HN 0.463 nan 8.370 nan 0.000 0.580 109 T N 1.025 115.627 114.554 0.080 0.000 2.802 109 T HA 0.748 5.107 4.350 0.015 0.000 0.311 109 T C -1.716 173.005 174.700 0.035 0.000 1.405 109 T CA -0.189 61.951 62.100 0.066 0.000 1.016 109 T CB 1.094 70.026 68.868 0.106 0.000 1.352 109 T HN 0.560 nan 8.240 nan 0.000 0.498 110 S N 1.540 117.228 115.700 -0.020 0.000 2.587 110 S HA 0.842 5.321 4.470 0.015 0.000 0.269 110 S C -1.838 172.673 174.600 -0.149 0.000 1.154 110 S CA -0.778 57.395 58.200 -0.045 0.000 0.824 110 S CB 1.746 64.930 63.200 -0.028 0.000 1.118 110 S HN 1.194 nan 8.310 nan 0.000 0.462 111 K N 0.384 120.643 120.400 -0.236 0.000 2.555 111 K HA 0.627 4.957 4.320 0.015 0.000 0.279 111 K C -1.252 174.981 176.600 -0.613 0.000 0.986 111 K CA -1.117 54.865 56.287 -0.509 0.000 0.880 111 K CB 1.216 33.510 32.500 -0.344 0.000 1.474 111 K HN 0.470 nan 8.250 nan 0.000 0.433 112 M N 2.253 121.293 119.600 -0.932 0.000 2.144 112 M HA 0.353 4.843 4.480 0.015 0.000 0.356 112 M C -1.155 174.911 176.300 -0.390 0.000 1.217 112 M CA -0.299 54.707 55.300 -0.491 0.000 1.087 112 M CB -0.238 32.080 32.600 -0.469 0.000 1.609 112 M HN 0.537 nan 8.290 nan 0.000 0.467 113 F N 3.543 123.440 119.950 -0.088 0.000 2.404 113 F HA 0.548 5.114 4.527 0.065 0.000 0.339 113 F C 0.608 176.394 175.800 -0.023 0.000 1.105 113 F CA -0.649 57.333 58.000 -0.029 0.000 1.087 113 F CB 0.772 39.761 39.000 -0.019 0.000 1.143 113 F HN 0.368 nan 8.300 nan 0.000 0.491 114 I N 3.276 123.938 120.570 0.155 0.000 2.437 114 I HA 0.447 4.626 4.170 0.015 0.000 0.298 114 I C -0.518 175.661 176.117 0.102 0.000 0.984 114 I CA -0.952 60.408 61.300 0.101 0.000 1.214 114 I CB 1.672 39.709 38.000 0.062 0.000 1.365 114 I HN 0.204 nan 8.210 nan 0.000 0.469 115 V N 4.390 124.344 119.914 0.067 0.000 2.555 115 V HA 0.595 4.724 4.120 0.015 0.000 0.302 115 V C 0.905 177.019 176.094 0.033 0.000 1.038 115 V CA 0.414 62.743 62.300 0.049 0.000 0.887 115 V CB 1.272 33.113 31.823 0.030 0.000 0.991 115 V HN 1.135 nan 8.190 nan 0.000 0.434 116 G N 5.894 114.711 108.800 0.028 0.000 2.698 116 G HA2 -0.316 3.653 3.960 0.015 0.000 0.337 116 G HA3 -0.316 3.653 3.960 0.015 0.000 0.337 116 G C 0.117 175.031 174.900 0.023 0.000 1.286 116 G CA 0.814 45.926 45.100 0.021 0.000 1.000 116 G HN 0.746 nan 8.290 nan 0.000 0.547 117 K N 2.342 122.753 120.400 0.019 0.000 2.285 117 K HA 0.494 4.823 4.320 0.015 0.000 0.286 117 K C -2.394 174.219 176.600 0.022 0.000 1.072 117 K CA -1.434 54.865 56.287 0.019 0.000 0.913 117 K CB 1.330 33.839 32.500 0.015 0.000 1.067 117 K HN 0.198 nan 8.250 nan 0.000 0.479 118 P HA -0.094 nan 4.420 nan 0.000 0.270 118 P C -0.249 177.064 177.300 0.023 0.000 1.221 118 P CA -0.140 62.976 63.100 0.027 0.000 0.788 118 P CB 0.485 32.203 31.700 0.030 0.000 0.904 119 T N -1.289 113.278 114.554 0.022 0.000 2.925 119 T HA 0.282 4.641 4.350 0.015 0.000 0.285 119 T C 1.248 175.964 174.700 0.026 0.000 1.021 119 T CA -0.635 61.477 62.100 0.021 0.000 1.042 119 T CB 0.332 69.210 68.868 0.017 0.000 1.037 119 T HN -0.008 nan 8.240 nan 0.000 0.481 120 I N 1.593 122.179 120.570 0.028 0.000 2.236 120 I HA -0.126 4.053 4.170 0.015 0.000 0.249 120 I C 2.263 178.407 176.117 0.045 0.000 1.102 120 I CA 1.584 62.904 61.300 0.035 0.000 1.365 120 I CB -1.183 36.836 38.000 0.032 0.000 1.051 120 I HN 0.759 nan 8.210 nan 0.000 0.420 121 M N 0.245 119.869 119.600 0.040 0.000 2.248 121 M HA 0.109 4.598 4.480 0.015 0.000 0.265 121 M C 2.093 178.410 176.300 0.028 0.000 1.079 121 M CA 1.868 57.197 55.300 0.049 0.000 1.150 121 M CB -1.100 31.523 32.600 0.038 0.000 1.366 121 M HN 0.128 nan 8.290 nan 0.000 0.433 122 G N -1.066 107.740 108.800 0.010 0.000 2.464 122 G HA2 -0.141 3.828 3.960 0.015 0.000 0.217 122 G HA3 -0.141 3.828 3.960 0.015 0.000 0.217 122 G C 1.450 176.363 174.900 0.022 0.000 1.138 122 G CA 0.613 45.710 45.100 -0.005 0.000 0.793 122 G HN 0.574 nan 8.290 nan 0.000 0.539 123 E N 0.203 120.424 120.200 0.035 0.000 2.085 123 E HA -0.178 4.181 4.350 0.015 0.000 0.194 123 E C 2.413 179.052 176.600 0.064 0.000 0.994 123 E CA 1.123 57.551 56.400 0.047 0.000 0.801 123 E CB -0.062 29.664 29.700 0.043 0.000 0.743 123 E HN 0.468 nan 8.360 nan 0.000 0.453 124 R N 0.070 120.618 120.500 0.079 0.000 2.062 124 R HA -0.102 4.247 4.340 0.015 0.000 0.226 124 R C 2.529 178.933 176.300 0.173 0.000 1.125 124 R CA 1.099 57.275 56.100 0.127 0.000 0.966 124 R CB -0.311 30.083 30.300 0.156 0.000 0.861 124 R HN 0.259 nan 8.270 nan 0.000 0.433 125 L N 0.785 122.068 121.223 0.099 0.000 2.046 125 L HA -0.145 4.205 4.340 0.015 0.000 0.208 125 L C 2.064 178.959 176.870 0.041 0.000 1.077 125 L CA 1.700 56.512 54.840 -0.046 0.000 0.747 125 L CB -0.621 41.215 42.059 -0.372 0.000 0.896 125 L HN 0.283 nan 8.230 nan 0.000 0.432 126 C N -0.123 119.211 119.300 0.057 0.000 2.413 126 C HA -0.163 4.306 4.460 0.015 0.000 0.276 126 C C 2.897 177.985 174.990 0.162 0.000 1.236 126 C CA 1.246 60.346 59.018 0.138 0.000 1.735 126 C CB -1.135 26.670 27.740 0.109 0.000 2.031 126 C HN 0.653 nan 8.230 nan 0.000 0.474 127 R N 0.866 121.427 120.500 0.101 0.000 2.082 127 R HA -0.145 4.204 4.340 0.015 0.000 0.234 127 R C 2.051 178.400 176.300 0.082 0.000 1.136 127 R CA 1.961 58.092 56.100 0.053 0.000 0.935 127 R CB -0.310 30.031 30.300 0.068 0.000 0.842 127 R HN 0.345 nan 8.270 nan 0.000 0.430 128 I N 1.024 121.709 120.570 0.192 0.000 2.151 128 I HA -0.263 3.916 4.170 0.015 0.000 0.243 128 I C 2.260 178.558 176.117 0.301 0.000 1.080 128 I CA 1.767 63.257 61.300 0.317 0.000 1.339 128 I CB -1.718 36.469 38.000 0.312 0.000 1.039 128 I HN 0.305 nan 8.210 nan 0.000 0.409 129 T N 0.496 115.174 114.554 0.208 0.000 2.635 129 T HA -0.305 4.054 4.350 0.015 0.000 0.267 129 T C 1.892 176.602 174.700 0.016 0.000 1.040 129 T CA 1.994 64.197 62.100 0.173 0.000 1.156 129 T CB -0.375 68.623 68.868 0.216 0.000 0.863 129 T HN 0.404 nan 8.240 nan 0.000 0.430 130 Q N 0.585 120.217 119.800 -0.279 0.000 2.096 130 Q HA -0.166 4.184 4.340 0.015 0.000 0.204 130 Q C 2.223 177.819 176.000 -0.673 0.000 0.982 130 Q CA 1.496 56.783 55.803 -0.859 0.000 0.850 130 Q CB -0.067 27.830 28.738 -1.401 0.000 0.901 130 Q HN 0.619 nan 8.270 nan 0.000 0.422 131 E N -0.085 119.913 120.200 -0.336 0.000 2.153 131 E HA -0.161 4.198 4.350 0.015 0.000 0.194 131 E C 2.070 178.476 176.600 -0.324 0.000 0.988 131 E CA 1.221 57.478 56.400 -0.238 0.000 0.811 131 E CB -0.034 29.646 29.700 -0.032 0.000 0.746 131 E HN 0.429 nan 8.360 nan 0.000 0.466 132 S N 0.967 116.588 115.700 -0.132 0.000 2.423 132 S HA -0.123 4.357 4.470 0.015 0.000 0.231 132 S C 2.029 176.596 174.600 -0.056 0.000 1.014 132 S CA 0.548 58.690 58.200 -0.097 0.000 0.965 132 S CB -0.127 63.229 63.200 0.259 0.000 0.785 132 S HN 0.174 nan 8.310 nan 0.000 0.495 133 L N 0.644 121.829 121.223 -0.063 0.000 2.023 133 L HA 0.112 4.461 4.340 0.015 0.000 0.205 133 L C 2.232 179.182 176.870 0.134 0.000 1.073 133 L CA 1.712 56.562 54.840 0.017 0.000 0.745 133 L CB -1.389 40.650 42.059 -0.033 0.000 0.900 133 L HN 0.207 nan 8.230 nan 0.000 0.435 134 Y N 0.089 120.337 120.300 -0.086 0.000 2.070 134 Y HA -0.278 4.287 4.550 0.024 0.000 0.280 134 Y C 2.723 178.568 175.900 -0.091 0.000 1.148 134 Y CA 1.423 59.474 58.100 -0.081 0.000 1.125 134 Y CB -1.285 37.107 38.460 -0.113 0.000 0.975 134 Y HN 0.270 nan 8.280 nan 0.000 0.492 135 L N -0.014 121.210 121.223 0.002 0.000 2.011 135 L HA -0.372 3.977 4.340 0.015 0.000 0.225 135 L C 2.394 179.263 176.870 -0.002 0.000 1.084 135 L CA 2.478 57.269 54.840 -0.082 0.000 0.791 135 L CB -0.630 41.275 42.059 -0.257 0.000 0.898 135 L HN 0.203 nan 8.230 nan 0.000 0.440 136 A N -0.557 122.281 122.820 0.031 0.000 1.898 136 A HA -0.137 4.192 4.320 0.015 0.000 0.216 136 A C 2.167 179.811 177.584 0.100 0.000 1.181 136 A CA 1.667 53.752 52.037 0.080 0.000 0.620 136 A CB -0.824 18.248 19.000 0.121 0.000 0.819 136 A HN 0.549 nan 8.150 nan 0.000 0.442 137 L N -0.761 120.525 121.223 0.104 0.000 2.043 137 L HA -0.251 4.098 4.340 0.015 0.000 0.212 137 L C 2.801 179.709 176.870 0.063 0.000 1.075 137 L CA 1.664 56.551 54.840 0.080 0.000 0.752 137 L CB -0.476 41.625 42.059 0.069 0.000 0.891 137 L HN 0.377 nan 8.230 nan 0.000 0.432 138 R N -0.432 120.101 120.500 0.056 0.000 2.193 138 R HA -0.138 4.212 4.340 0.015 0.000 0.229 138 R C 2.109 178.514 176.300 0.174 0.000 1.110 138 R CA 1.220 57.376 56.100 0.093 0.000 0.988 138 R CB -0.302 30.025 30.300 0.046 0.000 0.871 138 R HN 0.433 nan 8.270 nan 0.000 0.458 139 M N 0.290 119.944 119.600 0.089 0.000 2.492 139 M HA 0.013 4.503 4.480 0.015 0.000 0.262 139 M C 0.309 176.599 176.300 -0.018 0.000 1.090 139 M CA 0.457 55.767 55.300 0.017 0.000 1.110 139 M CB 0.408 33.022 32.600 0.023 0.000 1.407 139 M HN -0.186 nan 8.290 nan 0.000 0.470 140 V N 3.554 123.506 119.914 0.062 0.000 2.479 140 V HA 0.134 4.263 4.120 0.015 0.000 0.281 140 V C 0.013 176.121 176.094 0.024 0.000 1.031 140 V CA 0.183 62.531 62.300 0.080 0.000 1.038 140 V CB -0.415 31.474 31.823 0.110 0.000 0.981 140 V HN 0.441 nan 8.190 nan 0.000 0.478 141 K N 4.566 124.961 120.400 -0.008 0.000 2.685 141 K HA 0.516 4.845 4.320 0.015 0.000 0.290 141 K C -3.368 173.230 176.600 -0.003 0.000 1.018 141 K CA -2.004 54.274 56.287 -0.015 0.000 0.860 141 K CB 1.168 33.588 32.500 -0.134 0.000 1.498 141 K HN 0.177 nan 8.250 nan 0.000 0.390 142 P HA 0.002 nan 4.420 nan 0.000 0.260 142 P C 0.624 177.920 177.300 -0.006 0.000 1.172 142 P CA 1.788 64.895 63.100 0.012 0.000 0.760 142 P CB 0.346 32.055 31.700 0.015 0.000 0.773 143 G N 2.838 111.636 108.800 -0.002 0.000 2.176 143 G HA2 -0.247 3.722 3.960 0.015 0.000 0.253 143 G HA3 -0.247 3.722 3.960 0.015 0.000 0.253 143 G C 0.238 175.126 174.900 -0.020 0.000 0.979 143 G CA -0.337 44.756 45.100 -0.011 0.000 0.641 143 G HN 0.574 nan 8.290 nan 0.000 0.530 144 I N 0.765 121.321 120.570 -0.023 0.000 2.764 144 I HA 0.302 4.481 4.170 0.015 0.000 0.294 144 I C -0.024 176.080 176.117 -0.022 0.000 1.045 144 I CA -0.677 60.607 61.300 -0.028 0.000 1.340 144 I CB 1.115 39.093 38.000 -0.036 0.000 1.436 144 I HN 0.188 nan 8.210 nan 0.000 0.567 145 N N 5.191 123.874 118.700 -0.027 0.000 2.430 145 N HA 0.177 4.926 4.740 0.015 0.000 0.292 145 N C 0.884 176.363 175.510 -0.051 0.000 1.051 145 N CA -0.449 52.578 53.050 -0.039 0.000 0.917 145 N CB 1.745 40.212 38.487 -0.034 0.000 1.164 145 N HN 0.655 nan 8.380 nan 0.000 0.484 146 L N 2.660 123.830 121.223 -0.089 0.000 2.103 146 L HA -0.244 4.105 4.340 0.015 0.000 0.215 146 L C 2.535 179.348 176.870 -0.095 0.000 1.080 146 L CA 1.502 56.268 54.840 -0.125 0.000 0.764 146 L CB -0.233 41.705 42.059 -0.202 0.000 0.890 146 L HN 0.656 nan 8.230 nan 0.000 0.435 147 R N 0.145 120.598 120.500 -0.079 0.000 2.105 147 R HA -0.201 4.148 4.340 0.015 0.000 0.239 147 R C 2.143 178.427 176.300 -0.027 0.000 1.135 147 R CA 1.730 57.794 56.100 -0.060 0.000 0.967 147 R CB -0.049 30.225 30.300 -0.043 0.000 0.861 147 R HN 0.498 nan 8.270 nan 0.000 0.442 148 E N 0.212 120.402 120.200 -0.017 0.000 2.038 148 E HA -0.236 4.123 4.350 0.015 0.000 0.195 148 E C 2.094 178.705 176.600 0.018 0.000 1.000 148 E CA 1.683 58.084 56.400 0.003 0.000 0.803 148 E CB -0.330 29.369 29.700 -0.003 0.000 0.750 148 E HN 0.399 nan 8.360 nan 0.000 0.448 149 I N 1.583 122.162 120.570 0.014 0.000 2.151 149 I HA -0.245 3.934 4.170 0.015 0.000 0.243 149 I C 2.654 178.806 176.117 0.060 0.000 1.080 149 I CA 1.574 62.900 61.300 0.043 0.000 1.339 149 I CB -0.756 37.281 38.000 0.061 0.000 1.039 149 I HN 0.164 nan 8.210 nan 0.000 0.409 150 G N 0.262 109.074 108.800 0.021 0.000 2.433 150 G HA2 -0.225 3.745 3.960 0.015 0.000 0.216 150 G HA3 -0.225 3.745 3.960 0.015 0.000 0.216 150 G C 1.882 176.836 174.900 0.090 0.000 1.186 150 G CA 0.910 46.026 45.100 0.028 0.000 0.779 150 G HN 0.501 nan 8.290 nan 0.000 0.543 151 A N 1.486 124.347 122.820 0.069 0.000 1.881 151 A HA 0.000 4.330 4.320 0.015 0.000 0.219 151 A C 2.876 180.525 177.584 0.108 0.000 1.215 151 A CA 3.136 55.229 52.037 0.093 0.000 0.648 151 A CB -1.196 17.842 19.000 0.063 0.000 0.832 151 A HN 1.086 nan 8.150 nan 0.000 0.455 152 A N -0.445 122.430 122.820 0.092 0.000 1.927 152 A HA -0.190 4.139 4.320 0.015 0.000 0.220 152 A C 2.159 179.832 177.584 0.148 0.000 1.185 152 A CA 1.865 53.965 52.037 0.105 0.000 0.639 152 A CB -0.722 18.321 19.000 0.072 0.000 0.820 152 A HN 0.558 nan 8.150 nan 0.000 0.451 153 I N -0.792 119.873 120.570 0.158 0.000 2.226 153 I HA -0.320 3.859 4.170 0.015 0.000 0.245 153 I C 2.814 179.079 176.117 0.246 0.000 1.100 153 I CA 1.877 63.299 61.300 0.204 0.000 1.374 153 I CB -0.336 37.792 38.000 0.214 0.000 1.057 153 I HN 0.563 nan 8.210 nan 0.000 0.413 154 Q N 1.357 121.287 119.800 0.217 0.000 2.002 154 Q HA -0.293 4.056 4.340 0.015 0.000 0.204 154 Q C 2.348 178.442 176.000 0.157 0.000 0.988 154 Q CA 1.868 57.789 55.803 0.197 0.000 0.843 154 Q CB -0.121 28.735 28.738 0.197 0.000 0.908 154 Q HN 0.308 nan 8.270 nan 0.000 0.420 155 K N -0.220 120.267 120.400 0.144 0.000 2.015 155 K HA -0.234 4.096 4.320 0.015 0.000 0.216 155 K C 2.037 178.713 176.600 0.127 0.000 1.052 155 K CA 1.838 58.193 56.287 0.115 0.000 0.937 155 K CB -0.532 32.035 32.500 0.112 0.000 0.719 155 K HN 0.245 nan 8.250 nan 0.000 0.446 156 F N 1.477 121.453 119.950 0.044 0.000 2.063 156 F HA -0.277 4.254 4.527 0.008 0.000 0.298 156 F C 2.149 177.962 175.800 0.022 0.000 1.109 156 F CA 1.652 59.671 58.000 0.032 0.000 1.212 156 F CB -0.674 38.354 39.000 0.047 0.000 0.973 156 F HN -0.153 nan 8.300 nan 0.000 0.480 157 V N 0.320 120.295 119.914 0.101 0.000 2.358 157 V HA -0.263 3.867 4.120 0.015 0.000 0.246 157 V C 2.283 178.346 176.094 -0.051 0.000 1.047 157 V CA 2.296 64.622 62.300 0.043 0.000 1.035 157 V CB -0.542 31.411 31.823 0.216 0.000 0.658 157 V HN 0.376 nan 8.190 nan 0.000 0.452 158 E N 0.251 120.444 120.200 -0.012 0.000 2.072 158 E HA -0.176 4.183 4.350 0.015 0.000 0.191 158 E C 2.247 178.766 176.600 -0.134 0.000 0.985 158 E CA 1.177 57.552 56.400 -0.041 0.000 0.801 158 E CB -0.360 29.345 29.700 0.008 0.000 0.750 158 E HN 0.577 nan 8.360 nan 0.000 0.452 159 A N 1.470 124.197 122.820 -0.155 0.000 2.194 159 A HA -0.207 4.122 4.320 0.015 0.000 0.220 159 A C 1.578 178.980 177.584 -0.304 0.000 1.162 159 A CA 1.288 53.209 52.037 -0.193 0.000 0.674 159 A CB -0.197 18.701 19.000 -0.171 0.000 0.789 159 A HN 0.116 nan 8.150 nan 0.000 0.470 160 E N -1.613 118.315 120.200 -0.453 0.000 2.498 160 E HA 0.253 4.613 4.350 0.015 0.000 0.203 160 E C 0.941 177.063 176.600 -0.797 0.000 1.013 160 E CA 0.533 56.534 56.400 -0.665 0.000 0.927 160 E CB -0.006 29.145 29.700 -0.915 0.000 1.012 160 E HN 0.809 nan 8.360 nan 0.000 0.482 161 G N 1.765 110.285 108.800 -0.465 0.000 2.212 161 G HA2 -0.239 3.730 3.960 0.015 0.000 0.255 161 G HA3 -0.239 3.730 3.960 0.015 0.000 0.255 161 G C -0.288 174.589 174.900 -0.038 0.000 1.062 161 G CA -0.004 44.949 45.100 -0.244 0.000 0.815 161 G HN 0.086 nan 8.290 nan 0.000 0.497 162 F N 0.182 120.110 119.950 -0.037 0.000 2.631 162 F HA 0.855 5.391 4.527 0.014 0.000 0.328 162 F C 0.688 176.486 175.800 -0.002 0.000 1.067 162 F CA -1.556 56.434 58.000 -0.017 0.000 0.969 162 F CB 1.793 40.784 39.000 -0.016 0.000 1.332 162 F HN 0.287 nan 8.300 nan 0.000 0.490 163 S N -0.319 115.511 115.700 0.217 0.000 2.566 163 S HA 0.783 5.263 4.470 0.015 0.000 0.298 163 S C -1.185 173.485 174.600 0.118 0.000 1.083 163 S CA -0.874 57.400 58.200 0.123 0.000 0.978 163 S CB 1.952 65.195 63.200 0.072 0.000 1.073 163 S HN 0.307 nan 8.310 nan 0.000 0.491 164 V N 2.375 122.355 119.914 0.110 0.000 2.383 164 V HA 0.247 4.377 4.120 0.015 0.000 0.275 164 V C -0.008 176.148 176.094 0.104 0.000 1.036 164 V CA -0.717 61.668 62.300 0.141 0.000 0.889 164 V CB 1.379 33.331 31.823 0.215 0.000 0.985 164 V HN 0.808 nan 8.190 nan 0.000 0.459 165 V N 7.683 127.673 119.914 0.126 0.000 2.557 165 V HA 0.049 4.178 4.120 0.015 0.000 0.301 165 V C 1.553 177.750 176.094 0.172 0.000 1.026 165 V CA 0.246 62.623 62.300 0.127 0.000 1.137 165 V CB 0.238 32.164 31.823 0.172 0.000 0.917 165 V HN 0.808 nan 8.190 nan 0.000 0.484 166 R N 3.119 123.652 120.500 0.056 0.000 2.254 166 R HA 0.046 4.395 4.340 0.015 0.000 0.195 166 R C 1.490 177.854 176.300 0.107 0.000 0.957 166 R CA 0.258 56.393 56.100 0.059 0.000 1.024 166 R CB 0.260 30.402 30.300 -0.262 0.000 0.952 166 R HN 0.682 nan 8.270 nan 0.000 0.484 167 E N -0.392 119.779 120.200 -0.049 0.000 2.216 167 E HA 0.000 4.359 4.350 0.015 0.000 0.192 167 E C -0.364 175.944 176.600 -0.487 0.000 0.988 167 E CA 0.827 57.025 56.400 -0.338 0.000 0.834 167 E CB 0.103 29.431 29.700 -0.620 0.000 0.772 167 E HN 0.159 nan 8.360 nan 0.000 0.479 168 Y N -1.027 119.370 120.300 0.161 0.000 2.528 168 Y HA 0.494 5.055 4.550 0.018 0.000 0.335 168 Y C 0.123 176.170 175.900 0.245 0.000 1.093 168 Y CA -1.640 56.574 58.100 0.190 0.000 1.134 168 Y CB 1.412 39.980 38.460 0.181 0.000 1.253 168 Y HN -0.033 nan 8.280 nan 0.000 0.478 169 C N -0.967 118.573 119.300 0.400 0.000 3.239 169 C HA 0.913 5.383 4.460 0.015 0.000 0.317 169 C C 0.493 175.674 174.990 0.318 0.000 1.310 169 C CA -0.874 58.273 59.018 0.214 0.000 1.371 169 C CB 1.002 28.746 27.740 0.007 0.000 1.714 169 C HN 1.141 nan 8.230 nan 0.000 0.473 170 G N 0.281 109.195 108.800 0.190 0.000 2.631 170 G HA2 0.586 4.555 3.960 0.015 0.000 0.271 170 G HA3 0.586 4.555 3.960 0.015 0.000 0.271 170 G C -0.660 174.346 174.900 0.176 0.000 1.302 170 G CA 0.321 45.559 45.100 0.230 0.000 1.002 170 G HN 1.765 nan 8.290 nan 0.000 0.519 171 H N -4.102 115.073 119.070 0.175 0.000 3.121 171 H HA 0.498 5.063 4.556 0.015 0.000 0.337 171 H C 0.191 175.628 175.328 0.181 0.000 1.198 171 H CA -0.734 55.395 56.048 0.135 0.000 1.274 171 H CB 0.111 29.963 29.762 0.149 0.000 1.954 171 H HN 0.962 nan 8.280 nan 0.000 0.531 172 G N 1.364 110.298 108.800 0.224 0.000 2.472 172 G HA2 0.169 4.138 3.960 0.015 0.000 0.232 172 G HA3 0.169 4.138 3.960 0.015 0.000 0.232 172 G C -0.293 174.786 174.900 0.299 0.000 1.029 172 G CA 0.894 46.139 45.100 0.241 0.000 0.882 172 G HN 0.991 nan 8.290 nan 0.000 0.455 173 I N 1.358 122.059 120.570 0.219 0.000 2.908 173 I HA 0.711 4.890 4.170 0.015 0.000 0.300 173 I C 0.332 176.549 176.117 0.167 0.000 1.385 173 I CA 0.298 61.708 61.300 0.184 0.000 1.004 173 I CB 1.780 39.894 38.000 0.191 0.000 1.309 173 I HN 1.190 nan 8.210 nan 0.000 0.449 174 G N 4.484 113.374 108.800 0.151 0.000 2.566 174 G HA2 0.103 4.072 3.960 0.015 0.000 0.138 174 G HA3 0.103 4.072 3.960 0.015 0.000 0.138 174 G C -0.000 174.972 174.900 0.120 0.000 1.133 174 G CA -0.433 44.833 45.100 0.278 0.000 1.037 174 G HN 0.565 nan 8.290 nan 0.000 0.491 175 R N 0.245 120.625 120.500 -0.200 0.000 2.200 175 R HA 0.036 4.385 4.340 0.015 0.000 0.234 175 R C 1.328 177.573 176.300 -0.091 0.000 1.127 175 R CA 1.114 57.025 56.100 -0.314 0.000 0.989 175 R CB -0.327 29.729 30.300 -0.406 0.000 0.869 175 R HN 0.484 nan 8.270 nan 0.000 0.459 176 G N -0.968 107.735 108.800 -0.162 0.000 2.379 176 G HA2 0.179 4.149 3.960 0.015 0.000 0.327 176 G HA3 0.179 4.149 3.960 0.015 0.000 0.327 176 G C 0.084 174.627 174.900 -0.595 0.000 1.145 176 G CA -0.709 44.228 45.100 -0.272 0.000 0.905 176 G HN -0.048 nan 8.290 nan 0.000 0.466 177 F N 1.797 121.144 119.950 -1.005 0.000 2.039 177 F HA -0.170 4.364 4.527 0.013 0.000 0.296 177 F C 0.958 176.432 175.800 -0.545 0.000 1.119 177 F CA 1.346 58.929 58.000 -0.696 0.000 1.211 177 F CB -0.467 38.313 39.000 -0.367 0.000 0.956 177 F HN 0.466 nan 8.300 nan 0.000 0.496 178 H N -0.369 118.670 119.070 -0.052 0.000 2.589 178 H HA 0.531 5.096 4.556 0.015 0.000 0.335 178 H C -0.488 174.860 175.328 0.033 0.000 1.019 178 H CA -0.688 55.304 56.048 -0.093 0.000 1.213 178 H CB 1.197 30.808 29.762 -0.251 0.000 1.472 178 H HN 0.161 nan 8.280 nan 0.000 0.508 179 E N 1.427 121.744 120.200 0.194 0.000 2.445 179 E HA 0.257 4.616 4.350 0.015 0.000 0.273 179 E C -0.598 176.080 176.600 0.131 0.000 0.961 179 E CA -1.068 55.413 56.400 0.135 0.000 0.807 179 E CB 2.284 32.056 29.700 0.119 0.000 1.362 179 E HN 0.560 nan 8.360 nan 0.000 0.453 180 E N 1.982 122.235 120.200 0.088 0.000 2.390 180 E HA 0.168 4.528 4.350 0.015 0.000 0.261 180 E C -2.152 174.484 176.600 0.059 0.000 1.076 180 E CA -1.447 54.988 56.400 0.059 0.000 0.905 180 E CB 0.378 30.096 29.700 0.031 0.000 0.984 180 E HN 0.158 nan 8.360 nan 0.000 0.427 181 P HA 0.082 nan 4.420 nan 0.000 0.283 181 P C -1.002 176.277 177.300 -0.035 0.000 1.271 181 P CA -0.657 62.412 63.100 -0.051 0.000 0.841 181 P CB 0.780 32.385 31.700 -0.157 0.000 1.122 182 Q N -0.101 119.671 119.800 -0.046 0.000 2.337 182 Q HA 0.243 4.592 4.340 0.015 0.000 0.270 182 Q C -0.439 175.470 176.000 -0.153 0.000 1.002 182 Q CA -0.105 55.669 55.803 -0.049 0.000 0.888 182 Q CB 0.608 29.312 28.738 -0.056 0.000 1.222 182 Q HN 0.199 nan 8.270 nan 0.000 0.400 183 V N 5.430 125.248 119.914 -0.160 0.000 2.220 183 V HA 0.206 4.335 4.120 0.015 0.000 0.265 183 V C -0.008 175.788 176.094 -0.497 0.000 1.078 183 V CA -0.339 61.787 62.300 -0.291 0.000 0.872 183 V CB -0.029 31.676 31.823 -0.197 0.000 1.121 183 V HN 0.618 nan 8.190 nan 0.000 0.460 184 L N 2.865 123.815 121.223 -0.455 0.000 2.426 184 L HA 0.307 4.656 4.340 0.015 0.000 0.271 184 L C 0.788 177.324 176.870 -0.557 0.000 1.169 184 L CA -0.059 54.421 54.840 -0.601 0.000 0.836 184 L CB 0.188 41.771 42.059 -0.794 0.000 1.112 184 L HN 0.620 nan 8.230 nan 0.000 0.465 185 H N 1.729 120.721 119.070 -0.130 0.000 2.524 185 H HA 0.237 4.806 4.556 0.021 0.000 0.299 185 H C -0.959 174.469 175.328 0.166 0.000 1.074 185 H CA -0.254 55.832 56.048 0.064 0.000 1.115 185 H CB -0.076 29.783 29.762 0.162 0.000 1.522 185 H HN 0.532 nan 8.280 nan 0.000 0.543 186 Y N -3.721 116.644 120.300 0.109 0.000 2.764 186 Y HA 0.376 4.934 4.550 0.014 0.000 0.331 186 Y C -1.492 174.433 175.900 0.041 0.000 1.280 186 Y CA -1.876 56.273 58.100 0.082 0.000 1.065 186 Y CB 0.744 39.252 38.460 0.078 0.000 1.319 186 Y HN -0.191 nan 8.280 nan 0.000 0.453 187 D N 1.032 121.607 120.400 0.292 0.000 2.256 187 D HA 0.478 5.127 4.640 0.015 0.000 0.250 187 D C -1.017 175.386 176.300 0.172 0.000 1.093 187 D CA 0.375 54.461 54.000 0.144 0.000 0.882 187 D CB 1.504 42.381 40.800 0.127 0.000 1.185 187 D HN 0.800 nan 8.370 nan 0.000 0.437 188 S N 3.213 118.942 115.700 0.048 0.000 2.566 188 S HA 0.265 4.744 4.470 0.015 0.000 0.273 188 S C 0.602 175.212 174.600 0.017 0.000 1.157 188 S CA -0.754 57.481 58.200 0.059 0.000 0.938 188 S CB 1.178 64.398 63.200 0.033 0.000 1.087 188 S HN 0.506 nan 8.310 nan 0.000 0.474 189 R N 1.982 122.498 120.500 0.026 0.000 2.249 189 R HA -0.036 4.314 4.340 0.015 0.000 0.230 189 R C 1.722 178.021 176.300 -0.002 0.000 1.121 189 R CA 1.426 57.532 56.100 0.010 0.000 0.997 189 R CB 0.009 30.317 30.300 0.013 0.000 0.867 189 R HN 0.724 nan 8.270 nan 0.000 0.465 190 E N -0.307 119.891 120.200 -0.002 0.000 2.107 190 E HA -0.065 4.295 4.350 0.015 0.000 0.191 190 E C -0.066 176.512 176.600 -0.036 0.000 0.982 190 E CA 0.871 57.263 56.400 -0.014 0.000 0.809 190 E CB 0.223 29.919 29.700 -0.006 0.000 0.756 190 E HN 0.200 nan 8.360 nan 0.000 0.459 191 T N 1.696 116.217 114.554 -0.054 0.000 2.794 191 T HA 0.151 4.510 4.350 0.015 0.000 0.296 191 T C 0.202 174.866 174.700 -0.060 0.000 0.949 191 T CA -0.265 61.788 62.100 -0.079 0.000 1.101 191 T CB 0.597 69.397 68.868 -0.114 0.000 0.905 191 T HN 0.033 nan 8.240 nan 0.000 0.516 192 N N 3.033 121.697 118.700 -0.060 0.000 2.751 192 N HA 0.222 4.971 4.740 0.015 0.000 0.238 192 N C -1.797 173.679 175.510 -0.057 0.000 1.351 192 N CA -0.179 52.841 53.050 -0.049 0.000 0.751 192 N CB 0.994 39.461 38.487 -0.033 0.000 1.342 192 N HN 0.292 nan 8.380 nan 0.000 0.540 193 V N 1.918 121.786 119.914 -0.076 0.000 2.540 193 V HA 0.488 4.617 4.120 0.015 0.000 0.302 193 V C -0.020 176.030 176.094 -0.073 0.000 1.035 193 V CA -0.735 61.516 62.300 -0.082 0.000 0.873 193 V CB 1.978 33.727 31.823 -0.123 0.000 0.992 193 V HN 0.188 nan 8.190 nan 0.000 0.428 194 V N 6.304 126.189 119.914 -0.048 0.000 2.334 194 V HA 0.413 4.543 4.120 0.015 0.000 0.281 194 V C 0.072 176.156 176.094 -0.016 0.000 1.016 194 V CA -0.415 61.867 62.300 -0.030 0.000 0.832 194 V CB 1.473 33.284 31.823 -0.020 0.000 0.999 194 V HN 0.661 nan 8.190 nan 0.000 0.439 195 L N 6.043 127.265 121.223 -0.002 0.000 2.439 195 L HA 0.468 4.818 4.340 0.015 0.000 0.269 195 L C 0.058 176.956 176.870 0.046 0.000 1.179 195 L CA -0.193 54.672 54.840 0.041 0.000 0.828 195 L CB 0.293 42.414 42.059 0.102 0.000 1.106 195 L HN 0.420 nan 8.230 nan 0.000 0.467 196 K N 1.897 122.336 120.400 0.065 0.000 2.422 196 K HA 0.436 4.765 4.320 0.015 0.000 0.251 196 K C -2.594 174.040 176.600 0.057 0.000 0.933 196 K CA -2.694 53.622 56.287 0.049 0.000 0.798 196 K CB 1.257 33.780 32.500 0.037 0.000 1.238 196 K HN 0.079 nan 8.250 nan 0.000 0.428 197 P HA -0.066 nan 4.420 nan 0.000 0.252 197 P C 0.645 177.966 177.300 0.034 0.000 1.147 197 P CA 1.485 64.603 63.100 0.031 0.000 0.779 197 P CB -0.065 31.647 31.700 0.020 0.000 0.733 198 G N 2.625 111.447 108.800 0.036 0.000 2.255 198 G HA2 -0.205 3.764 3.960 0.015 0.000 0.196 198 G HA3 -0.205 3.764 3.960 0.015 0.000 0.196 198 G C 0.191 175.128 174.900 0.061 0.000 0.998 198 G CA -0.469 44.651 45.100 0.034 0.000 0.656 198 G HN 0.438 nan 8.290 nan 0.000 0.490 199 M N 3.092 122.751 119.600 0.099 0.000 2.284 199 M HA 0.304 4.794 4.480 0.015 0.000 0.351 199 M C 0.847 177.232 176.300 0.141 0.000 1.443 199 M CA 1.065 56.463 55.300 0.164 0.000 1.031 199 M CB 0.212 32.964 32.600 0.253 0.000 1.893 199 M HN 0.388 nan 8.290 nan 0.000 0.456 200 T N 2.002 116.635 114.554 0.133 0.000 2.837 200 T HA 0.780 5.139 4.350 0.015 0.000 0.285 200 T C -0.543 174.267 174.700 0.183 0.000 0.984 200 T CA -0.738 61.398 62.100 0.059 0.000 1.049 200 T CB 0.804 69.708 68.868 0.060 0.000 0.947 200 T HN 0.625 nan 8.240 nan 0.000 0.472 201 F N -1.253 118.701 119.950 0.007 0.000 2.817 201 F HA 0.751 5.287 4.527 0.015 0.000 0.317 201 F C -0.603 175.155 175.800 -0.071 0.000 1.168 201 F CA -1.255 56.724 58.000 -0.033 0.000 0.911 201 F CB 1.009 39.998 39.000 -0.017 0.000 1.337 201 F HN 0.740 nan 8.300 nan 0.000 0.464 202 T N -0.093 114.522 114.554 0.102 0.000 2.940 202 T HA 0.821 5.180 4.350 0.015 0.000 0.288 202 T C -0.842 173.994 174.700 0.228 0.000 1.033 202 T CA -0.661 61.441 62.100 0.004 0.000 1.033 202 T CB 1.697 70.405 68.868 -0.267 0.000 1.079 202 T HN 0.733 nan 8.240 nan 0.000 0.496 203 I N 1.944 122.645 120.570 0.219 0.000 2.498 203 I HA 0.421 4.600 4.170 0.015 0.000 0.290 203 I C -0.394 175.863 176.117 0.234 0.000 1.032 203 I CA -0.783 60.726 61.300 0.348 0.000 1.073 203 I CB 2.095 40.279 38.000 0.306 0.000 1.251 203 I HN 0.978 nan 8.210 nan 0.000 0.426 204 E N 5.520 125.839 120.200 0.198 0.000 3.364 204 E HA 0.225 4.584 4.350 0.015 0.000 0.305 204 E C -2.916 173.487 176.600 -0.328 0.000 1.141 204 E CA -1.448 54.948 56.400 -0.006 0.000 1.079 204 E CB 0.544 30.337 29.700 0.155 0.000 1.343 204 E HN 0.198 nan 8.360 nan 0.000 0.391 205 P HA 0.013 nan 4.420 nan 0.000 0.267 205 P C -0.301 176.914 177.300 -0.141 0.000 1.205 205 P CA 0.274 63.005 63.100 -0.615 0.000 0.765 205 P CB 0.662 32.172 31.700 -0.317 0.000 0.828 206 M N 2.924 122.521 119.600 -0.004 0.000 2.144 206 M HA 0.322 4.811 4.480 0.015 0.000 0.356 206 M C -0.291 176.045 176.300 0.059 0.000 1.217 206 M CA -0.513 54.812 55.300 0.042 0.000 1.087 206 M CB 1.213 33.859 32.600 0.077 0.000 1.609 206 M HN 0.037 nan 8.290 nan 0.000 0.467 207 V N 3.988 123.918 119.914 0.026 0.000 2.487 207 V HA 0.422 4.551 4.120 0.015 0.000 0.298 207 V C -0.506 175.553 176.094 -0.058 0.000 1.028 207 V CA -1.032 61.285 62.300 0.028 0.000 0.860 207 V CB 1.765 33.632 31.823 0.073 0.000 0.991 207 V HN 0.790 nan 8.190 nan 0.000 0.427 208 N N 2.868 121.543 118.700 -0.042 0.000 2.443 208 N HA 0.500 5.249 4.740 0.015 0.000 0.295 208 N C 0.930 176.307 175.510 -0.222 0.000 1.076 208 N CA -0.048 52.937 53.050 -0.109 0.000 0.919 208 N CB 2.326 40.792 38.487 -0.035 0.000 1.176 208 N HN 0.683 nan 8.380 nan 0.000 0.487 209 A N 2.231 124.832 122.820 -0.364 0.000 1.877 209 A HA 0.005 4.334 4.320 0.015 0.000 0.216 209 A C 1.482 179.068 177.584 0.002 0.000 1.186 209 A CA 1.898 53.654 52.037 -0.468 0.000 0.620 209 A CB -0.924 17.858 19.000 -0.364 0.000 0.822 209 A HN 0.675 nan 8.150 nan 0.000 0.443 210 G N -0.425 108.373 108.800 -0.003 0.000 3.224 210 G HA2 0.323 4.292 3.960 0.015 0.000 0.161 210 G HA3 0.323 4.292 3.960 0.015 0.000 0.161 210 G C 0.255 175.186 174.900 0.053 0.000 1.872 210 G CA -0.219 44.908 45.100 0.046 0.000 1.012 210 G HN 0.454 nan 8.290 nan 0.000 0.504 211 K N 0.114 120.531 120.400 0.030 0.000 2.090 211 K HA 0.259 4.589 4.320 0.015 0.000 0.249 211 K C 0.913 177.524 176.600 0.017 0.000 0.995 211 K CA -0.302 55.999 56.287 0.025 0.000 0.914 211 K CB 1.411 33.920 32.500 0.015 0.000 1.057 211 K HN 0.481 nan 8.250 nan 0.000 0.462 212 K N 0.256 120.663 120.400 0.012 0.000 2.458 212 K HA 0.081 4.410 4.320 0.015 0.000 0.194 212 K C -0.459 176.141 176.600 -0.000 0.000 1.024 212 K CA 0.464 56.756 56.287 0.008 0.000 1.108 212 K CB 0.287 32.782 32.500 -0.009 0.000 0.846 212 K HN 0.319 nan 8.250 nan 0.000 0.518 213 E N 1.687 121.886 120.200 -0.001 0.000 2.197 213 E HA 0.344 4.703 4.350 0.015 0.000 0.281 213 E C -0.412 176.193 176.600 0.007 0.000 0.995 213 E CA -0.633 55.765 56.400 -0.004 0.000 0.808 213 E CB 1.200 30.895 29.700 -0.009 0.000 1.093 213 E HN 0.417 nan 8.360 nan 0.000 0.394 214 I N -0.530 120.047 120.570 0.011 0.000 3.170 214 I HA 0.757 4.936 4.170 0.015 0.000 0.312 214 I C -0.757 175.374 176.117 0.022 0.000 1.085 214 I CA -1.316 60.001 61.300 0.028 0.000 0.999 214 I CB 2.003 40.041 38.000 0.063 0.000 1.233 214 I HN 0.391 nan 8.210 nan 0.000 0.467 215 R N 1.113 121.634 120.500 0.034 0.000 2.572 215 R HA 0.425 4.774 4.340 0.015 0.000 0.273 215 R C -1.804 174.521 176.300 0.041 0.000 1.168 215 R CA -0.332 55.784 56.100 0.027 0.000 1.021 215 R CB 1.454 31.765 30.300 0.018 0.000 1.249 215 R HN 0.816 nan 8.270 nan 0.000 0.423 216 T N 5.613 120.191 114.554 0.040 0.000 2.869 216 T HA 0.299 4.659 4.350 0.015 0.000 0.295 216 T C 0.587 175.310 174.700 0.039 0.000 0.987 216 T CA -0.493 61.638 62.100 0.052 0.000 1.109 216 T CB 0.650 69.545 68.868 0.045 0.000 0.932 216 T HN 0.380 nan 8.240 nan 0.000 0.518 217 M N 2.139 121.773 119.600 0.057 0.000 2.163 217 M HA 0.283 4.772 4.480 0.015 0.000 0.305 217 M C 1.582 177.905 176.300 0.039 0.000 1.166 217 M CA -0.305 55.025 55.300 0.051 0.000 1.132 217 M CB -0.022 32.620 32.600 0.070 0.000 1.413 217 M HN 0.577 nan 8.290 nan 0.000 0.478 218 K N 0.589 121.009 120.400 0.033 0.000 2.360 218 K HA -0.189 4.141 4.320 0.015 0.000 0.201 218 K C 0.703 177.323 176.600 0.034 0.000 1.046 218 K CA 1.436 57.738 56.287 0.024 0.000 0.940 218 K CB -0.245 32.269 32.500 0.023 0.000 0.748 218 K HN 0.608 nan 8.250 nan 0.000 0.465 219 D N -0.959 119.481 120.400 0.066 0.000 2.340 219 D HA 0.015 4.664 4.640 0.015 0.000 0.220 219 D C 1.122 177.473 176.300 0.086 0.000 1.039 219 D CA 0.661 54.724 54.000 0.106 0.000 0.866 219 D CB -0.010 40.883 40.800 0.155 0.000 0.913 219 D HN 0.184 nan 8.370 nan 0.000 0.523 220 G N -0.707 108.085 108.800 -0.012 0.000 2.189 220 G HA2 -0.341 3.628 3.960 0.015 0.000 0.267 220 G HA3 -0.341 3.628 3.960 0.015 0.000 0.267 220 G C 0.557 175.254 174.900 -0.339 0.000 0.975 220 G CA 0.614 45.594 45.100 -0.200 0.000 0.644 220 G HN 0.458 nan 8.290 nan 0.000 0.537 221 W N -0.636 120.736 121.300 0.119 0.000 4.332 221 W HA 0.298 4.968 4.660 0.016 0.000 0.205 221 W C 1.129 177.765 176.519 0.195 0.000 0.907 221 W CA 0.499 57.960 57.345 0.193 0.000 2.184 221 W CB -0.060 29.520 29.460 0.200 0.000 0.933 221 W HN 0.103 nan 8.180 nan 0.000 0.867 222 T N 3.374 118.154 114.554 0.377 0.000 2.765 222 T HA 0.204 4.563 4.350 0.015 0.000 0.284 222 T C -0.016 174.774 174.700 0.149 0.000 0.946 222 T CA 0.175 62.413 62.100 0.230 0.000 1.185 222 T CB 0.120 69.085 68.868 0.162 0.000 0.887 222 T HN -0.294 nan 8.240 nan 0.000 0.532 223 V N 5.491 125.465 119.914 0.101 0.000 2.432 223 V HA 0.353 4.482 4.120 0.015 0.000 0.275 223 V C 0.506 176.623 176.094 0.038 0.000 1.043 223 V CA -0.530 61.809 62.300 0.065 0.000 0.925 223 V CB 0.943 32.786 31.823 0.034 0.000 0.985 223 V HN 0.718 nan 8.190 nan 0.000 0.466 224 K N 1.824 122.249 120.400 0.041 0.000 2.281 224 K HA 0.526 4.855 4.320 0.015 0.000 0.242 224 K C 0.097 176.710 176.600 0.022 0.000 0.971 224 K CA -0.712 55.590 56.287 0.025 0.000 0.834 224 K CB 1.921 34.435 32.500 0.024 0.000 1.181 224 K HN 0.820 nan 8.250 nan 0.000 0.435 225 T N -0.615 113.945 114.554 0.011 0.000 2.905 225 T HA -0.040 4.319 4.350 0.015 0.000 0.299 225 T C 1.033 175.738 174.700 0.009 0.000 1.024 225 T CA 0.089 62.193 62.100 0.007 0.000 1.151 225 T CB 0.685 69.549 68.868 -0.006 0.000 0.987 225 T HN 0.659 nan 8.240 nan 0.000 0.535 226 K N 1.599 122.004 120.400 0.009 0.000 2.148 226 K HA -0.130 4.199 4.320 0.015 0.000 0.204 226 K C 1.182 177.785 176.600 0.005 0.000 1.050 226 K CA 1.597 57.888 56.287 0.007 0.000 0.942 226 K CB -0.094 32.408 32.500 0.004 0.000 0.724 226 K HN 0.887 nan 8.250 nan 0.000 0.446 227 D N -0.558 119.845 120.400 0.004 0.000 2.427 227 D HA 0.028 4.677 4.640 0.015 0.000 0.224 227 D C -0.265 176.036 176.300 0.001 0.000 1.157 227 D CA -0.277 53.725 54.000 0.003 0.000 0.828 227 D CB 0.256 41.059 40.800 0.005 0.000 0.974 227 D HN 0.036 nan 8.370 nan 0.000 0.498 228 R N -0.383 120.117 120.500 0.001 0.000 3.989 228 R HA -0.209 4.141 4.340 0.015 0.000 0.335 228 R C 0.220 176.514 176.300 -0.010 0.000 1.223 228 R CA 1.112 57.211 56.100 -0.002 0.000 0.962 228 R CB -3.080 27.220 30.300 0.001 0.000 1.393 228 R HN 0.603 nan 8.270 nan 0.000 0.554 229 S N 0.297 115.989 115.700 -0.013 0.000 2.589 229 S HA 0.379 4.858 4.470 0.015 0.000 0.265 229 S C 0.918 175.490 174.600 -0.046 0.000 1.342 229 S CA -0.765 57.420 58.200 -0.026 0.000 1.005 229 S CB 1.066 64.251 63.200 -0.026 0.000 0.909 229 S HN 0.248 nan 8.310 nan 0.000 0.555 230 L N 1.688 122.869 121.223 -0.071 0.000 2.467 230 L HA 0.419 4.769 4.340 0.015 0.000 0.270 230 L C 0.757 177.558 176.870 -0.115 0.000 1.205 230 L CA 0.081 54.869 54.840 -0.087 0.000 0.828 230 L CB 0.815 42.813 42.059 -0.102 0.000 1.101 230 L HN 0.824 nan 8.230 nan 0.000 0.479 231 S N 0.856 116.499 115.700 -0.095 0.000 2.569 231 S HA 0.919 5.398 4.470 0.015 0.000 0.280 231 S C -1.150 173.394 174.600 -0.093 0.000 1.111 231 S CA -0.176 57.967 58.200 -0.095 0.000 0.887 231 S CB 1.754 64.922 63.200 -0.054 0.000 1.095 231 S HN 0.803 nan 8.310 nan 0.000 0.476 232 A N 2.456 125.222 122.820 -0.091 0.000 2.606 232 A HA 0.832 5.161 4.320 0.015 0.000 0.293 232 A C -1.315 176.228 177.584 -0.068 0.000 1.082 232 A CA -0.571 51.412 52.037 -0.091 0.000 0.685 232 A CB 1.912 20.861 19.000 -0.085 0.000 1.284 232 A HN 0.772 nan 8.150 nan 0.000 0.408 233 Q N 0.157 119.878 119.800 -0.131 0.000 2.353 233 Q HA 0.653 5.002 4.340 0.015 0.000 0.275 233 Q C -2.290 173.545 176.000 -0.274 0.000 1.029 233 Q CA -0.435 55.303 55.803 -0.108 0.000 0.848 233 Q CB 2.059 30.744 28.738 -0.087 0.000 1.390 233 Q HN 0.750 nan 8.270 nan 0.000 0.401 234 Y N 0.341 120.575 120.300 -0.111 0.000 2.553 234 Y HA 0.493 5.012 4.550 -0.051 0.000 0.347 234 Y C -0.654 175.160 175.900 -0.143 0.000 1.019 234 Y CA -0.726 57.281 58.100 -0.155 0.000 1.032 234 Y CB 2.511 40.843 38.460 -0.213 0.000 1.284 234 Y HN 0.641 nan 8.280 nan 0.000 0.466 235 E N 1.390 121.577 120.200 -0.022 0.000 2.331 235 E HA 0.453 4.812 4.350 0.015 0.000 0.275 235 E C -2.010 174.514 176.600 -0.127 0.000 0.895 235 E CA -0.705 55.683 56.400 -0.019 0.000 0.753 235 E CB 1.571 31.292 29.700 0.035 0.000 1.216 235 E HN 0.668 nan 8.360 nan 0.000 0.434 236 H N 1.015 120.137 119.070 0.086 0.000 2.895 236 H HA 0.432 4.999 4.556 0.018 0.000 0.373 236 H C -0.959 174.371 175.328 0.004 0.000 1.174 236 H CA -0.524 55.555 56.048 0.052 0.000 1.144 236 H CB 2.324 32.120 29.762 0.056 0.000 1.793 236 H HN 0.476 nan 8.280 nan 0.000 0.551 237 T N 3.744 118.387 114.554 0.149 0.000 2.867 237 T HA 0.584 4.943 4.350 0.015 0.000 0.282 237 T C 0.562 175.208 174.700 -0.091 0.000 1.000 237 T CA -0.657 61.445 62.100 0.003 0.000 1.042 237 T CB 0.579 69.459 68.868 0.020 0.000 0.973 237 T HN 0.491 nan 8.240 nan 0.000 0.465 238 I N -0.768 119.668 120.570 -0.223 0.000 2.969 238 I HA 0.844 5.023 4.170 0.015 0.000 0.307 238 I C -1.187 174.758 176.117 -0.288 0.000 1.149 238 I CA -1.357 59.779 61.300 -0.273 0.000 1.008 238 I CB 2.078 39.856 38.000 -0.370 0.000 1.232 238 I HN 0.389 nan 8.210 nan 0.000 0.435 239 V N 5.068 124.861 119.914 -0.202 0.000 2.435 239 V HA 0.430 4.559 4.120 0.015 0.000 0.290 239 V C 0.082 176.097 176.094 -0.132 0.000 1.030 239 V CA -0.467 61.743 62.300 -0.150 0.000 0.881 239 V CB 1.820 33.591 31.823 -0.088 0.000 0.983 239 V HN 0.602 nan 8.190 nan 0.000 0.445 240 V N 6.733 126.595 119.914 -0.087 0.000 2.673 240 V HA 0.262 4.391 4.120 0.015 0.000 0.303 240 V C 0.899 176.988 176.094 -0.007 0.000 1.046 240 V CA 0.693 62.984 62.300 -0.014 0.000 1.126 240 V CB 0.793 32.660 31.823 0.073 0.000 0.934 240 V HN 1.091 nan 8.190 nan 0.000 0.487 241 T N -0.055 114.499 114.554 -0.000 0.000 2.919 241 T HA 0.291 4.650 4.350 0.015 0.000 0.282 241 T C 0.768 175.477 174.700 0.015 0.000 1.020 241 T CA -0.642 61.459 62.100 0.001 0.000 0.994 241 T CB 1.341 70.203 68.868 -0.010 0.000 1.180 241 T HN 0.582 nan 8.240 nan 0.000 0.566 242 D N 0.664 121.070 120.400 0.011 0.000 2.309 242 D HA -0.098 4.551 4.640 0.015 0.000 0.212 242 D C 1.241 177.556 176.300 0.025 0.000 0.968 242 D CA 1.142 55.151 54.000 0.015 0.000 0.882 242 D CB 0.067 40.872 40.800 0.008 0.000 0.918 242 D HN 0.732 nan 8.370 nan 0.000 0.503 243 N N -1.353 117.370 118.700 0.037 0.000 2.082 243 N HA 0.126 4.875 4.740 0.015 0.000 0.228 243 N C 0.813 176.406 175.510 0.138 0.000 1.341 243 N CA 0.010 53.099 53.050 0.066 0.000 0.873 243 N CB 1.915 40.428 38.487 0.044 0.000 1.137 243 N HN 0.102 nan 8.380 nan 0.000 0.505 244 G N 0.808 109.676 108.800 0.115 0.000 2.600 244 G HA2 0.267 4.236 3.960 0.015 0.000 0.103 244 G HA3 0.267 4.236 3.960 0.015 0.000 0.103 244 G C -1.684 173.259 174.900 0.072 0.000 1.090 244 G CA 0.027 45.237 45.100 0.184 0.000 1.090 244 G HN 0.599 nan 8.290 nan 0.000 0.500 245 C N -0.823 118.498 119.300 0.035 0.000 2.994 245 C HA 0.907 5.376 4.460 0.015 0.000 0.304 245 C C -0.571 174.379 174.990 -0.067 0.000 1.273 245 C CA -0.648 58.350 59.018 -0.033 0.000 1.537 245 C CB 1.358 29.061 27.740 -0.063 0.000 2.001 245 C HN 1.103 nan 8.230 nan 0.000 0.471 246 E N 1.199 121.345 120.200 -0.091 0.000 2.183 246 E HA 0.685 5.044 4.350 0.015 0.000 0.271 246 E C -1.238 175.279 176.600 -0.139 0.000 0.919 246 E CA -0.630 55.706 56.400 -0.107 0.000 0.781 246 E CB 1.246 30.892 29.700 -0.090 0.000 1.140 246 E HN 0.723 nan 8.360 nan 0.000 0.402 247 I N 5.820 126.292 120.570 -0.165 0.000 2.331 247 I HA 0.118 4.297 4.170 0.015 0.000 0.292 247 I C 0.746 176.747 176.117 -0.194 0.000 0.998 247 I CA -0.379 60.789 61.300 -0.220 0.000 1.267 247 I CB 1.164 38.966 38.000 -0.330 0.000 1.386 247 I HN 0.673 nan 8.210 nan 0.000 0.476 248 L N 4.302 125.433 121.223 -0.152 0.000 2.590 248 L HA 0.074 4.423 4.340 0.015 0.000 0.227 248 L C 1.160 178.000 176.870 -0.051 0.000 1.099 248 L CA 0.464 55.251 54.840 -0.089 0.000 0.872 248 L CB -0.014 42.007 42.059 -0.064 0.000 1.088 248 L HN 0.742 nan 8.230 nan 0.000 0.479 249 T N -2.667 111.860 114.554 -0.045 0.000 3.415 249 T HA 0.303 4.662 4.350 0.015 0.000 0.282 249 T C -0.168 174.586 174.700 0.090 0.000 1.007 249 T CA -0.348 61.794 62.100 0.071 0.000 0.958 249 T CB -0.023 68.981 68.868 0.227 0.000 1.171 249 T HN -0.122 nan 8.240 nan 0.000 0.500 250 L N 2.434 123.604 121.223 -0.089 0.000 2.426 250 L HA 0.485 4.834 4.340 0.015 0.000 0.271 250 L C 0.326 177.238 176.870 0.070 0.000 1.169 250 L CA 0.204 55.009 54.840 -0.059 0.000 0.836 250 L CB 0.486 42.461 42.059 -0.140 0.000 1.112 250 L HN 0.314 nan 8.230 nan 0.000 0.465 251 R N 2.268 122.842 120.500 0.123 0.000 2.828 251 R HA 0.301 4.650 4.340 0.015 0.000 0.264 251 R C 0.519 176.858 176.300 0.065 0.000 1.022 251 R CA -0.941 55.216 56.100 0.095 0.000 1.021 251 R CB 0.915 31.281 30.300 0.110 0.000 1.163 251 R HN 0.421 nan 8.270 nan 0.000 0.494 252 K N 1.277 121.708 120.400 0.052 0.000 2.152 252 K HA -0.163 4.166 4.320 0.015 0.000 0.206 252 K C 1.022 177.646 176.600 0.040 0.000 1.048 252 K CA 2.098 58.407 56.287 0.036 0.000 0.933 252 K CB -0.031 32.490 32.500 0.035 0.000 0.721 252 K HN 0.686 nan 8.250 nan 0.000 0.447 253 D N -0.708 119.723 120.400 0.052 0.000 2.349 253 D HA -0.087 4.563 4.640 0.015 0.000 0.224 253 D C -0.409 175.936 176.300 0.075 0.000 1.029 253 D CA 0.130 54.160 54.000 0.051 0.000 0.879 253 D CB -0.169 40.653 40.800 0.037 0.000 0.906 253 D HN 0.137 nan 8.370 nan 0.000 0.528 254 D N 0.979 121.437 120.400 0.098 0.000 2.304 254 D HA 0.065 4.714 4.640 0.015 0.000 0.247 254 D C 0.879 177.233 176.300 0.089 0.000 1.089 254 D CA 0.339 54.435 54.000 0.162 0.000 0.910 254 D CB 1.789 42.694 40.800 0.175 0.000 1.199 254 D HN 0.137 nan 8.370 nan 0.000 0.426 255 T N -0.454 114.171 114.554 0.118 0.000 3.215 255 T HA 0.324 4.684 4.350 0.015 0.000 0.271 255 T C 0.488 175.073 174.700 -0.192 0.000 1.012 255 T CA -0.455 61.651 62.100 0.009 0.000 0.899 255 T CB -0.169 68.752 68.868 0.087 0.000 1.089 255 T HN 0.287 nan 8.240 nan 0.000 0.552 256 I N 2.307 122.638 120.570 -0.399 0.000 2.603 256 I HA 0.548 4.727 4.170 0.015 0.000 0.300 256 I C -2.265 173.677 176.117 -0.293 0.000 1.017 256 I CA -2.890 58.103 61.300 -0.512 0.000 1.098 256 I CB 2.166 39.547 38.000 -1.031 0.000 1.279 256 I HN -0.065 nan 8.210 nan 0.000 0.437 257 P HA 0.078 nan 4.420 nan 0.000 0.270 257 P C -0.162 177.031 177.300 -0.178 0.000 1.223 257 P CA -0.138 62.860 63.100 -0.170 0.000 0.785 257 P CB 0.828 32.439 31.700 -0.148 0.000 0.923 258 A N 2.703 125.437 122.820 -0.143 0.000 1.897 258 A HA 0.028 4.357 4.320 0.015 0.000 0.215 258 A C 1.296 178.799 177.584 -0.134 0.000 1.181 258 A CA 0.959 52.910 52.037 -0.143 0.000 0.620 258 A CB -0.567 18.367 19.000 -0.110 0.000 0.821 258 A HN 0.551 nan 8.150 nan 0.000 0.443 259 I N 0.560 121.061 120.570 -0.115 0.000 2.377 259 I HA 0.392 4.572 4.170 0.015 0.000 0.293 259 I C -0.990 175.057 176.117 -0.116 0.000 0.987 259 I CA -0.207 61.031 61.300 -0.103 0.000 1.185 259 I CB 1.588 39.538 38.000 -0.083 0.000 1.341 259 I HN 0.114 nan 8.210 nan 0.000 0.455 260 I N 5.000 125.503 120.570 -0.113 0.000 2.468 260 I HA 0.272 4.452 4.170 0.015 0.000 0.285 260 I C -0.442 175.577 176.117 -0.163 0.000 1.039 260 I CA -0.179 61.032 61.300 -0.149 0.000 1.074 260 I CB 1.995 39.920 38.000 -0.124 0.000 1.228 260 I HN 0.502 nan 8.210 nan 0.000 0.436 261 S N 4.823 120.365 115.700 -0.263 0.000 2.548 261 S HA 0.532 5.011 4.470 0.015 0.000 0.286 261 S C -0.117 174.260 174.600 -0.372 0.000 1.098 261 S CA -0.424 57.652 58.200 -0.207 0.000 0.930 261 S CB 1.437 64.578 63.200 -0.099 0.000 1.070 261 S HN 0.647 nan 8.310 nan 0.000 0.480 262 H N 1.240 120.296 119.070 -0.023 0.000 3.170 262 H HA 0.268 4.833 4.556 0.015 0.000 0.264 262 H C -0.519 174.801 175.328 -0.014 0.000 1.113 262 H CA -0.263 55.775 56.048 -0.017 0.000 1.194 262 H CB 0.321 30.076 29.762 -0.012 0.000 1.553 262 H HN 0.535 nan 8.280 nan 0.000 0.538 263 D N 1.671 122.113 120.400 0.070 0.000 2.378 263 D HA 0.041 4.690 4.640 0.015 0.000 0.238 263 D C 0.770 177.074 176.300 0.007 0.000 1.180 263 D CA 0.525 54.545 54.000 0.032 0.000 0.895 263 D CB 1.256 42.066 40.800 0.017 0.000 1.192 263 D HN 0.097 nan 8.370 nan 0.000 0.438 264 E N 0.000 120.204 120.200 0.007 0.000 2.725 264 E HA 0.000 4.359 4.350 0.015 0.000 0.291 264 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 264 E CB 0.000 29.702 29.700 0.003 0.000 0.812 264 E HN 0.000 nan 8.360 nan 0.000 0.440