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 2q10_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIWSKEEVV NKLHEIKNKG YLSVPTDMFR TDDGVVGQIL ERQFGVQENN DATA SEQUENCE ITLGDLGEFE LKGMRNRKAK SNLTLFHKKP VAGQTVIQIF NRFGYVKPSS DATA SEQUENCE RNPEVMKKKL FTTIKGGRLN NLGLTLNAKH ASEINLYYQD EYLSTWDLNL DATA SEQUENCE SKIEKLVLVF AETIGRANSP EEQFHFTKAY MLTEINDITS LINDGVLVMD DATA SEQUENCE LCIDQDLSKS KGPHDRGPHL RIPISKLDKL YRNIERLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.325 55.300 0.041 0.000 0.988 1 M CB 0.000 32.623 32.600 0.038 0.000 1.302 2 K N 4.282 124.718 120.400 0.060 0.000 2.322 2 K HA 0.429 4.750 4.320 0.001 0.000 0.283 2 K C -0.903 175.726 176.600 0.048 0.000 1.042 2 K CA -0.453 55.821 56.287 -0.022 0.000 0.958 2 K CB 0.676 33.095 32.500 -0.136 0.000 0.984 2 K HN 0.553 nan 8.250 nan 0.000 0.473 3 I N 5.353 125.904 120.570 -0.031 0.000 2.291 3 I HA 0.114 4.285 4.170 0.001 0.000 0.290 3 I C -0.590 175.544 176.117 0.028 0.000 1.050 3 I CA -0.617 60.706 61.300 0.038 0.000 1.245 3 I CB -0.087 37.906 38.000 -0.012 0.000 1.405 3 I HN 0.569 nan 8.210 nan 0.000 0.478 4 W N 5.388 126.726 121.300 0.063 0.000 2.345 4 W HA 0.286 4.946 4.660 0.000 0.000 0.308 4 W C 1.191 177.818 176.519 0.178 0.000 1.273 4 W CA -0.084 57.344 57.345 0.139 0.000 1.243 4 W CB 0.752 30.340 29.460 0.213 0.000 1.260 4 W HN 0.570 nan 8.180 nan 0.000 0.509 5 S N 2.781 118.669 115.700 0.313 0.000 2.584 5 S HA 0.067 4.537 4.470 0.001 0.000 0.270 5 S C 1.381 176.223 174.600 0.405 0.000 1.346 5 S CA -0.381 57.992 58.200 0.288 0.000 1.018 5 S CB 1.282 64.578 63.200 0.159 0.000 0.899 5 S HN 0.681 nan 8.310 nan 0.000 0.542 6 K N 1.039 121.667 120.400 0.379 0.000 2.044 6 K HA -0.239 4.081 4.320 0.001 0.000 0.210 6 K C 2.137 178.828 176.600 0.150 0.000 1.049 6 K CA 2.026 58.452 56.287 0.232 0.000 0.927 6 K CB -0.377 32.229 32.500 0.177 0.000 0.713 6 K HN 0.876 nan 8.250 nan 0.000 0.443 7 E N 0.409 120.699 120.200 0.151 0.000 2.110 7 E HA -0.213 4.138 4.350 0.001 0.000 0.193 7 E C 1.676 178.375 176.600 0.165 0.000 0.988 7 E CA 1.417 57.891 56.400 0.123 0.000 0.804 7 E CB 0.105 29.860 29.700 0.093 0.000 0.745 7 E HN 0.392 nan 8.360 nan 0.000 0.458 8 E N -0.229 120.107 120.200 0.227 0.000 2.110 8 E HA -0.167 4.183 4.350 0.001 0.000 0.193 8 E C 2.160 179.039 176.600 0.465 0.000 0.988 8 E CA 1.259 57.853 56.400 0.324 0.000 0.804 8 E CB 0.137 30.034 29.700 0.327 0.000 0.745 8 E HN 0.159 nan 8.360 nan 0.000 0.458 9 V N 0.804 120.975 119.914 0.428 0.000 2.295 9 V HA -0.240 3.880 4.120 0.001 0.000 0.246 9 V C 2.335 178.528 176.094 0.164 0.000 1.049 9 V CA 1.344 63.821 62.300 0.294 0.000 1.024 9 V CB -0.407 31.453 31.823 0.062 0.000 0.648 9 V HN 0.133 nan 8.190 nan 0.000 0.447 10 V N 0.655 120.640 119.914 0.118 0.000 2.255 10 V HA -0.323 3.797 4.120 0.001 0.000 0.247 10 V C 2.317 178.533 176.094 0.203 0.000 1.051 10 V CA 2.644 65.014 62.300 0.117 0.000 1.018 10 V CB -1.065 30.823 31.823 0.109 0.000 0.641 10 V HN 0.681 nan 8.190 nan 0.000 0.445 11 N N 0.411 119.218 118.700 0.179 0.000 2.069 11 N HA -0.253 4.487 4.740 0.001 0.000 0.191 11 N C 1.752 177.340 175.510 0.129 0.000 1.031 11 N CA 1.847 54.991 53.050 0.158 0.000 0.852 11 N CB -0.224 38.334 38.487 0.119 0.000 1.018 11 N HN 0.329 nan 8.380 nan 0.000 0.423 12 K N 0.520 120.982 120.400 0.104 0.000 2.097 12 K HA 0.021 4.341 4.320 0.001 0.000 0.206 12 K C 1.866 178.380 176.600 -0.144 0.000 1.049 12 K CA 1.100 57.353 56.287 -0.057 0.000 0.933 12 K CB -0.486 31.889 32.500 -0.208 0.000 0.717 12 K HN 0.289 nan 8.250 nan 0.000 0.442 13 L N -0.345 120.837 121.223 -0.068 0.000 2.046 13 L HA -0.205 4.135 4.340 0.001 0.000 0.208 13 L C 2.193 178.971 176.870 -0.154 0.000 1.077 13 L CA 1.701 56.469 54.840 -0.120 0.000 0.747 13 L CB -0.504 41.474 42.059 -0.135 0.000 0.896 13 L HN 0.358 nan 8.230 nan 0.000 0.432 14 H N -0.509 118.547 119.070 -0.023 0.000 2.357 14 H HA -0.147 4.409 4.556 0.001 0.000 0.301 14 H C 2.237 177.564 175.328 -0.002 0.000 1.082 14 H CA 1.461 57.504 56.048 -0.009 0.000 1.342 14 H CB 0.107 29.866 29.762 -0.004 0.000 1.389 14 H HN 0.332 nan 8.280 nan 0.000 0.511 15 E N 0.264 120.516 120.200 0.088 0.000 2.085 15 E HA -0.166 4.185 4.350 0.001 0.000 0.194 15 E C 2.066 178.675 176.600 0.016 0.000 0.994 15 E CA 1.252 57.675 56.400 0.039 0.000 0.801 15 E CB -0.061 29.642 29.700 0.005 0.000 0.743 15 E HN 0.468 nan 8.360 nan 0.000 0.453 16 I N 1.094 121.643 120.570 -0.035 0.000 2.179 16 I HA -0.280 3.891 4.170 0.001 0.000 0.242 16 I C 2.597 178.772 176.117 0.097 0.000 1.088 16 I CA 1.115 62.407 61.300 -0.014 0.000 1.357 16 I CB -0.183 37.748 38.000 -0.115 0.000 1.051 16 I HN 0.014 nan 8.210 nan 0.000 0.409 17 K N 1.101 121.545 120.400 0.072 0.000 2.063 17 K HA -0.268 4.052 4.320 0.001 0.000 0.208 17 K C 1.875 178.612 176.600 0.228 0.000 1.048 17 K CA 2.100 58.460 56.287 0.121 0.000 0.928 17 K CB -0.180 32.319 32.500 -0.002 0.000 0.713 17 K HN 0.174 nan 8.250 nan 0.000 0.442 18 N N 0.737 119.521 118.700 0.139 0.000 2.453 18 N HA -0.096 4.644 4.740 0.001 0.000 0.183 18 N C 0.865 176.424 175.510 0.082 0.000 1.041 18 N CA 0.998 54.117 53.050 0.115 0.000 0.900 18 N CB 0.181 38.721 38.487 0.088 0.000 0.961 18 N HN 0.177 nan 8.380 nan 0.000 0.443 19 K N -0.348 120.103 120.400 0.085 0.000 2.439 19 K HA 0.111 4.431 4.320 0.001 0.000 0.197 19 K C 1.116 177.731 176.600 0.025 0.000 1.041 19 K CA 0.416 56.739 56.287 0.061 0.000 0.970 19 K CB -0.184 32.361 32.500 0.075 0.000 0.773 19 K HN 0.313 nan 8.250 nan 0.000 0.479 20 G N 1.016 109.786 108.800 -0.048 0.000 2.539 20 G HA2 -0.324 3.636 3.960 0.001 0.000 0.256 20 G HA3 -0.324 3.636 3.960 0.001 0.000 0.256 20 G C -0.742 173.998 174.900 -0.267 0.000 1.233 20 G CA -0.349 44.535 45.100 -0.361 0.000 0.936 20 G HN 0.240 nan 8.290 nan 0.000 0.571 21 Y N 0.462 120.650 120.300 -0.187 0.000 2.359 21 Y HA 0.546 5.096 4.550 0.001 0.000 0.334 21 Y C 1.186 177.112 175.900 0.044 0.000 1.058 21 Y CA -0.319 57.755 58.100 -0.042 0.000 1.244 21 Y CB 0.734 39.145 38.460 -0.080 0.000 1.187 21 Y HN 0.461 nan 8.280 nan 0.000 0.510 22 L N 3.031 124.399 121.223 0.242 0.000 2.325 22 L HA 0.421 4.762 4.340 0.001 0.000 0.279 22 L C 0.208 177.251 176.870 0.287 0.000 1.054 22 L CA -0.443 54.546 54.840 0.249 0.000 0.804 22 L CB 1.379 43.615 42.059 0.296 0.000 1.200 22 L HN 0.576 nan 8.230 nan 0.000 0.436 23 S N 0.968 116.796 115.700 0.213 0.000 2.693 23 S HA 0.468 4.938 4.470 0.001 0.000 0.276 23 S C -0.309 174.426 174.600 0.225 0.000 1.192 23 S CA -0.628 57.689 58.200 0.195 0.000 0.994 23 S CB 1.953 65.222 63.200 0.114 0.000 1.012 23 S HN 0.276 nan 8.310 nan 0.000 0.550 24 V N 4.059 124.107 119.914 0.223 0.000 2.385 24 V HA 0.269 4.389 4.120 0.001 0.000 0.269 24 V C -2.218 173.971 176.094 0.158 0.000 1.043 24 V CA -1.815 60.620 62.300 0.225 0.000 0.906 24 V CB 0.556 32.562 31.823 0.303 0.000 0.995 24 V HN 0.659 nan 8.190 nan 0.000 0.467 25 P HA 0.098 nan 4.420 nan 0.000 0.267 25 P C 1.162 178.537 177.300 0.126 0.000 1.200 25 P CA 0.163 63.328 63.100 0.109 0.000 0.772 25 P CB 0.511 32.267 31.700 0.093 0.000 0.855 26 T N 0.927 115.538 114.554 0.094 0.000 2.665 26 T HA -0.191 4.160 4.350 0.001 0.000 0.268 26 T C 1.113 175.895 174.700 0.136 0.000 1.035 26 T CA 2.175 64.335 62.100 0.100 0.000 1.151 26 T CB -0.791 68.113 68.868 0.060 0.000 0.862 26 T HN 0.657 nan 8.240 nan 0.000 0.438 27 D N 0.217 120.679 120.400 0.103 0.000 2.347 27 D HA 0.012 4.653 4.640 0.001 0.000 0.215 27 D C 1.681 178.037 176.300 0.093 0.000 0.976 27 D CA 0.509 54.563 54.000 0.090 0.000 0.884 27 D CB -0.444 40.394 40.800 0.062 0.000 0.915 27 D HN 0.381 nan 8.370 nan 0.000 0.526 28 M N -0.861 118.809 119.600 0.116 0.000 2.501 28 M HA 0.152 4.632 4.480 0.001 0.000 0.261 28 M C 0.139 176.511 176.300 0.121 0.000 1.129 28 M CA -0.257 55.103 55.300 0.100 0.000 1.126 28 M CB 0.216 32.875 32.600 0.099 0.000 1.359 28 M HN -0.090 nan 8.290 nan 0.000 0.471 29 F N 3.294 123.275 119.950 0.051 0.000 2.543 29 F HA 0.058 4.585 4.527 0.001 0.000 0.375 29 F C 1.063 176.893 175.800 0.049 0.000 1.075 29 F CA 0.403 58.437 58.000 0.057 0.000 1.225 29 F CB 0.339 39.374 39.000 0.059 0.000 1.099 29 F HN 0.144 nan 8.300 nan 0.000 0.561 30 R N 2.561 122.472 120.500 -0.982 0.000 2.521 30 R HA 0.166 4.506 4.340 0.001 0.000 0.436 30 R C -0.563 175.331 176.300 -0.676 0.000 0.917 30 R CA 0.014 55.701 56.100 -0.689 0.000 1.080 30 R CB -0.908 29.234 30.300 -0.264 0.000 1.530 30 R HN 0.565 nan 8.270 nan 0.000 0.596 31 T N 0.818 114.678 114.554 -1.157 0.000 3.580 31 T HA -0.182 4.168 4.350 0.001 0.000 0.402 31 T C -0.786 173.806 174.700 -0.179 0.000 0.765 31 T CA 1.669 63.509 62.100 -0.432 0.000 2.064 31 T CB -1.080 67.685 68.868 -0.171 0.000 1.724 31 T HN 0.664 nan 8.240 nan 0.000 0.719 32 D N -0.027 120.298 120.400 -0.125 0.000 2.686 32 D HA 0.334 4.974 4.640 0.001 0.000 0.249 32 D C 0.737 177.056 176.300 0.031 0.000 1.260 32 D CA -0.832 53.139 54.000 -0.050 0.000 0.910 32 D CB 1.206 41.954 40.800 -0.087 0.000 1.323 32 D HN 0.032 nan 8.370 nan 0.000 0.561 33 D N 2.459 122.885 120.400 0.043 0.000 2.158 33 D HA -0.133 4.507 4.640 0.001 0.000 0.197 33 D C 1.704 178.042 176.300 0.062 0.000 0.995 33 D CA 1.319 55.360 54.000 0.068 0.000 0.846 33 D CB 0.068 40.901 40.800 0.055 0.000 0.941 33 D HN 0.618 nan 8.370 nan 0.000 0.456 34 G N 0.624 109.446 108.800 0.036 0.000 2.848 34 G HA2 -0.061 3.899 3.960 0.001 0.000 0.208 34 G HA3 -0.061 3.899 3.960 0.001 0.000 0.208 34 G C 1.574 176.462 174.900 -0.019 0.000 1.152 34 G CA -0.008 45.102 45.100 0.015 0.000 0.789 34 G HN 0.223 nan 8.290 nan 0.000 0.531 35 V N 0.278 120.183 119.914 -0.016 0.000 2.490 35 V HA -0.143 3.977 4.120 0.001 0.000 0.250 35 V C 2.716 178.664 176.094 -0.243 0.000 1.061 35 V CA 1.864 64.131 62.300 -0.055 0.000 1.064 35 V CB 0.061 31.918 31.823 0.057 0.000 0.670 35 V HN 0.233 nan 8.190 nan 0.000 0.461 36 V N 0.850 120.540 119.914 -0.373 0.000 2.392 36 V HA -0.167 3.954 4.120 0.001 0.000 0.249 36 V C 2.376 178.379 176.094 -0.153 0.000 1.059 36 V CA 2.650 64.611 62.300 -0.565 0.000 1.051 36 V CB -0.840 30.799 31.823 -0.307 0.000 0.658 36 V HN 0.602 nan 8.190 nan 0.000 0.455 37 G N -1.511 107.235 108.800 -0.090 0.000 2.403 37 G HA2 -0.175 3.786 3.960 0.001 0.000 0.216 37 G HA3 -0.175 3.786 3.960 0.001 0.000 0.216 37 G C 1.424 176.286 174.900 -0.062 0.000 1.154 37 G CA 0.637 45.702 45.100 -0.059 0.000 0.784 37 G HN 0.538 nan 8.290 nan 0.000 0.538 38 Q N 0.345 120.111 119.800 -0.057 0.000 2.079 38 Q HA 0.031 4.371 4.340 0.001 0.000 0.200 38 Q C 2.661 178.647 176.000 -0.024 0.000 0.974 38 Q CA 0.713 56.497 55.803 -0.032 0.000 0.840 38 Q CB -0.325 28.404 28.738 -0.016 0.000 0.898 38 Q HN 0.553 nan 8.270 nan 0.000 0.430 39 I N 0.420 120.968 120.570 -0.036 0.000 2.226 39 I HA -0.265 3.906 4.170 0.001 0.000 0.245 39 I C 2.275 178.384 176.117 -0.014 0.000 1.100 39 I CA 0.633 61.941 61.300 0.013 0.000 1.374 39 I CB -0.265 37.752 38.000 0.028 0.000 1.057 39 I HN 0.138 nan 8.210 nan 0.000 0.413 40 L N 0.996 122.163 121.223 -0.093 0.000 2.046 40 L HA -0.208 4.132 4.340 0.001 0.000 0.208 40 L C 2.359 179.170 176.870 -0.098 0.000 1.077 40 L CA 1.887 56.543 54.840 -0.306 0.000 0.747 40 L CB -0.630 41.157 42.059 -0.455 0.000 0.896 40 L HN 0.186 nan 8.230 nan 0.000 0.432 41 E N -0.699 119.464 120.200 -0.062 0.000 2.085 41 E HA -0.320 4.030 4.350 0.001 0.000 0.194 41 E C 2.312 178.936 176.600 0.039 0.000 0.994 41 E CA 1.472 57.867 56.400 -0.008 0.000 0.801 41 E CB -0.210 29.478 29.700 -0.019 0.000 0.743 41 E HN 0.402 nan 8.360 nan 0.000 0.453 42 R N 0.736 121.246 120.500 0.017 0.000 2.105 42 R HA -0.176 4.164 4.340 0.001 0.000 0.239 42 R C 2.283 178.590 176.300 0.012 0.000 1.135 42 R CA 1.343 57.460 56.100 0.028 0.000 0.967 42 R CB 0.084 30.401 30.300 0.029 0.000 0.861 42 R HN 0.086 nan 8.270 nan 0.000 0.442 43 Q N -0.744 119.030 119.800 -0.043 0.000 2.224 43 Q HA -0.128 4.212 4.340 0.001 0.000 0.203 43 Q C 1.218 177.047 176.000 -0.285 0.000 0.970 43 Q CA 1.265 56.972 55.803 -0.160 0.000 0.865 43 Q CB 0.055 28.636 28.738 -0.263 0.000 0.922 43 Q HN 0.386 nan 8.270 nan 0.000 0.445 44 F N -0.449 119.408 119.950 -0.155 0.000 2.693 44 F HA 0.243 4.771 4.527 0.001 0.000 0.303 44 F C 1.379 177.257 175.800 0.131 0.000 1.097 44 F CA 0.364 58.245 58.000 -0.199 0.000 1.330 44 F CB 0.313 38.996 39.000 -0.528 0.000 1.067 44 F HN 0.131 nan 8.300 nan 0.000 0.565 45 G N 0.840 109.774 108.800 0.224 0.000 2.203 45 G HA2 -0.290 3.671 3.960 0.001 0.000 0.263 45 G HA3 -0.290 3.671 3.960 0.001 0.000 0.263 45 G C 0.103 175.121 174.900 0.196 0.000 1.012 45 G CA 0.223 45.450 45.100 0.211 0.000 0.749 45 G HN 0.147 nan 8.290 nan 0.000 0.512 46 V N 1.321 121.331 119.914 0.161 0.000 2.397 46 V HA 0.215 4.335 4.120 0.001 0.000 0.262 46 V C 1.506 177.642 176.094 0.071 0.000 1.047 46 V CA 1.039 63.406 62.300 0.112 0.000 1.003 46 V CB 1.011 32.867 31.823 0.054 0.000 1.037 46 V HN 0.749 nan 8.190 nan 0.000 0.480 47 Q N 4.157 123.998 119.800 0.068 0.000 2.391 47 Q HA 0.204 4.544 4.340 0.001 0.000 0.211 47 Q C 0.359 176.378 176.000 0.032 0.000 0.908 47 Q CA 0.219 56.051 55.803 0.048 0.000 0.920 47 Q CB 0.684 29.451 28.738 0.048 0.000 1.056 47 Q HN 0.874 nan 8.270 nan 0.000 0.523 48 E N 0.366 120.584 120.200 0.030 0.000 2.416 48 E HA 0.271 4.621 4.350 0.001 0.000 0.280 48 E C -1.522 175.086 176.600 0.014 0.000 1.055 48 E CA -1.099 55.311 56.400 0.017 0.000 0.825 48 E CB 0.374 30.082 29.700 0.014 0.000 1.312 48 E HN -0.023 nan 8.360 nan 0.000 0.452 49 N N 1.157 119.860 118.700 0.005 0.000 2.454 49 N HA 0.021 4.761 4.740 0.001 0.000 0.254 49 N C -0.841 174.671 175.510 0.004 0.000 1.228 49 N CA 0.135 53.187 53.050 0.002 0.000 0.900 49 N CB 0.564 39.049 38.487 -0.003 0.000 1.089 49 N HN 0.532 nan 8.380 nan 0.000 0.449 50 N N 3.451 122.153 118.700 0.003 0.000 2.392 50 N HA 0.174 4.915 4.740 0.001 0.000 0.283 50 N C 1.199 176.705 175.510 -0.007 0.000 1.003 50 N CA -0.487 52.563 53.050 0.000 0.000 0.892 50 N CB 0.905 39.394 38.487 0.004 0.000 1.193 50 N HN 0.670 nan 8.380 nan 0.000 0.487 51 I N 0.622 121.186 120.570 -0.009 0.000 2.286 51 I HA -0.128 4.043 4.170 0.001 0.000 0.248 51 I C 1.335 177.437 176.117 -0.025 0.000 1.115 51 I CA 1.045 62.337 61.300 -0.015 0.000 1.392 51 I CB -0.474 37.519 38.000 -0.012 0.000 1.065 51 I HN 0.298 nan 8.210 nan 0.000 0.418 52 T N 1.940 116.479 114.554 -0.024 0.000 2.851 52 T HA 0.271 4.622 4.350 0.001 0.000 0.262 52 T C 0.905 175.581 174.700 -0.039 0.000 1.043 52 T CA 0.759 62.840 62.100 -0.031 0.000 1.140 52 T CB -0.114 68.738 68.868 -0.026 0.000 0.872 52 T HN 0.138 nan 8.240 nan 0.000 0.446 53 L N 0.385 121.588 121.223 -0.032 0.000 2.341 53 L HA 0.635 4.975 4.340 0.001 0.000 0.267 53 L C 0.840 177.692 176.870 -0.030 0.000 1.009 53 L CA -1.520 53.298 54.840 -0.036 0.000 0.819 53 L CB 1.333 43.373 42.059 -0.032 0.000 1.323 53 L HN 0.168 nan 8.230 nan 0.000 0.425 54 G N 0.048 108.828 108.800 -0.033 0.000 2.568 54 G HA2 -0.067 3.894 3.960 0.001 0.000 0.231 54 G HA3 -0.067 3.894 3.960 0.001 0.000 0.231 54 G C 0.492 175.380 174.900 -0.020 0.000 1.261 54 G CA -0.259 44.828 45.100 -0.022 0.000 0.855 54 G HN 0.835 nan 8.290 nan 0.000 0.576 55 D N 0.740 121.121 120.400 -0.032 0.000 2.190 55 D HA -0.128 4.512 4.640 0.001 0.000 0.200 55 D C 2.236 178.532 176.300 -0.007 0.000 0.992 55 D CA 1.034 55.013 54.000 -0.035 0.000 0.854 55 D CB 0.207 40.952 40.800 -0.092 0.000 0.936 55 D HN 0.329 nan 8.370 nan 0.000 0.462 56 L N -0.901 120.311 121.223 -0.019 0.000 2.607 56 L HA 0.239 4.580 4.340 0.001 0.000 0.228 56 L C 1.713 178.682 176.870 0.165 0.000 1.123 56 L CA 0.205 55.095 54.840 0.083 0.000 0.890 56 L CB 0.481 42.514 42.059 -0.042 0.000 1.103 56 L HN 0.117 nan 8.230 nan 0.000 0.468 57 G N 0.608 109.426 108.800 0.031 0.000 4.013 57 G HA2 -0.313 3.647 3.960 0.001 0.000 0.255 57 G HA3 -0.313 3.647 3.960 0.001 0.000 0.255 57 G C 0.802 175.600 174.900 -0.169 0.000 1.765 57 G CA 0.260 45.337 45.100 -0.038 0.000 1.396 57 G HN 0.238 nan 8.290 nan 0.000 0.605 58 E N 0.110 120.076 120.200 -0.391 0.000 2.216 58 E HA 0.233 4.584 4.350 0.001 0.000 0.192 58 E C -0.003 176.211 176.600 -0.642 0.000 0.988 58 E CA 0.377 56.394 56.400 -0.639 0.000 0.834 58 E CB 0.029 29.128 29.700 -1.002 0.000 0.772 58 E HN 0.375 nan 8.360 nan 0.000 0.479 59 F N 0.550 120.486 119.950 -0.022 0.000 2.522 59 F HA 0.361 4.888 4.527 0.001 0.000 0.324 59 F C -0.061 175.679 175.800 -0.101 0.000 1.077 59 F CA -1.402 56.557 58.000 -0.070 0.000 0.944 59 F CB 1.337 40.271 39.000 -0.111 0.000 1.175 59 F HN -0.252 nan 8.300 nan 0.000 0.468 60 E N 2.088 122.339 120.200 0.085 0.000 2.197 60 E HA 0.465 4.815 4.350 0.001 0.000 0.281 60 E C -1.638 174.914 176.600 -0.081 0.000 0.995 60 E CA -0.611 55.786 56.400 -0.004 0.000 0.808 60 E CB 1.289 31.001 29.700 0.021 0.000 1.093 60 E HN 0.587 nan 8.360 nan 0.000 0.394 61 L N 4.566 125.691 121.223 -0.163 0.000 2.292 61 L HA 0.491 4.831 4.340 0.001 0.000 0.284 61 L C -0.977 175.772 176.870 -0.203 0.000 1.065 61 L CA 0.060 54.732 54.840 -0.280 0.000 0.806 61 L CB 0.585 42.381 42.059 -0.438 0.000 1.175 61 L HN 0.500 nan 8.230 nan 0.000 0.431 62 K N 4.172 124.444 120.400 -0.214 0.000 2.482 62 K HA 0.644 4.965 4.320 0.001 0.000 0.251 62 K C -0.664 175.814 176.600 -0.202 0.000 0.936 62 K CA -0.732 55.453 56.287 -0.169 0.000 0.791 62 K CB 2.080 34.500 32.500 -0.133 0.000 1.213 62 K HN 0.811 nan 8.250 nan 0.000 0.428 63 G N 1.775 110.489 108.800 -0.143 0.000 2.432 63 G HA2 0.761 4.721 3.960 0.001 0.000 0.331 63 G HA3 0.761 4.721 3.960 0.001 0.000 0.331 63 G C -1.049 173.807 174.900 -0.073 0.000 1.170 63 G CA -0.570 44.484 45.100 -0.077 0.000 0.943 63 G HN 0.518 nan 8.290 nan 0.000 0.483 64 M N 1.390 120.951 119.600 -0.065 0.000 2.322 64 M HA 0.400 4.880 4.480 0.001 0.000 0.285 64 M C -0.654 175.733 176.300 0.146 0.000 1.119 64 M CA -0.711 54.585 55.300 -0.007 0.000 0.953 64 M CB 1.969 34.500 32.600 -0.115 0.000 1.701 64 M HN 0.537 nan 8.290 nan 0.000 0.479 65 R N 2.446 123.055 120.500 0.182 0.000 2.585 65 R HA 0.030 4.371 4.340 0.001 0.000 0.275 65 R C -0.091 176.363 176.300 0.257 0.000 1.018 65 R CA 0.018 56.245 56.100 0.212 0.000 1.072 65 R CB 0.067 30.486 30.300 0.199 0.000 0.953 65 R HN 0.511 nan 8.270 nan 0.000 0.419 66 N N 2.630 121.470 118.700 0.235 0.000 2.406 66 N HA -0.024 4.717 4.740 0.001 0.000 0.269 66 N C 0.012 175.576 175.510 0.090 0.000 1.210 66 N CA 0.233 53.392 53.050 0.182 0.000 0.966 66 N CB 0.407 38.945 38.487 0.085 0.000 1.293 66 N HN 0.392 nan 8.380 nan 0.000 0.491 67 R N 2.804 123.359 120.500 0.092 0.000 1.850 67 R HA 0.391 4.732 4.340 0.001 0.000 0.152 67 R C -0.002 176.308 176.300 0.017 0.000 2.001 67 R CA 0.504 56.636 56.100 0.053 0.000 1.578 67 R CB -0.410 29.929 30.300 0.066 0.000 1.261 67 R HN 0.383 nan 8.270 nan 0.000 0.478 68 K N -0.864 119.548 120.400 0.021 0.000 2.433 68 K HA 0.561 4.881 4.320 0.001 0.000 0.252 68 K C 0.312 176.907 176.600 -0.007 0.000 1.015 68 K CA -0.144 56.140 56.287 -0.004 0.000 0.860 68 K CB 2.113 34.614 32.500 0.001 0.000 1.359 68 K HN 0.164 nan 8.250 nan 0.000 0.452 69 A N 1.099 123.902 122.820 -0.028 0.000 2.119 69 A HA -0.120 4.200 4.320 0.001 0.000 0.217 69 A C 1.607 179.187 177.584 -0.005 0.000 1.153 69 A CA 1.231 53.250 52.037 -0.031 0.000 0.692 69 A CB -0.498 18.474 19.000 -0.047 0.000 0.799 69 A HN 0.745 nan 8.150 nan 0.000 0.458 70 K N -0.331 120.068 120.400 -0.002 0.000 2.366 70 K HA 0.121 4.441 4.320 0.001 0.000 0.198 70 K C 0.329 176.938 176.600 0.015 0.000 1.044 70 K CA 0.566 56.854 56.287 0.002 0.000 0.973 70 K CB -0.185 32.313 32.500 -0.003 0.000 0.767 70 K HN 0.157 nan 8.250 nan 0.000 0.475 71 S N 1.855 117.575 115.700 0.032 0.000 2.552 71 S HA 0.026 4.496 4.470 0.001 0.000 0.289 71 S C -0.433 174.198 174.600 0.052 0.000 1.304 71 S CA -0.322 57.908 58.200 0.051 0.000 1.063 71 S CB 0.267 63.519 63.200 0.087 0.000 0.848 71 S HN 0.330 nan 8.310 nan 0.000 0.499 72 N N 1.475 120.198 118.700 0.038 0.000 2.419 72 N HA 0.413 5.153 4.740 0.001 0.000 0.277 72 N C -0.931 174.597 175.510 0.030 0.000 1.006 72 N CA -0.633 52.432 53.050 0.025 0.000 0.923 72 N CB 0.911 39.401 38.487 0.004 0.000 1.140 72 N HN 0.368 nan 8.380 nan 0.000 0.488 73 L N 2.449 123.685 121.223 0.023 0.000 2.281 73 L HA 0.370 4.711 4.340 0.001 0.000 0.285 73 L C -0.322 176.542 176.870 -0.011 0.000 1.074 73 L CA 0.084 54.931 54.840 0.012 0.000 0.817 73 L CB 0.609 42.679 42.059 0.018 0.000 1.168 73 L HN 0.500 nan 8.230 nan 0.000 0.434 74 T N 6.755 121.301 114.554 -0.013 0.000 2.794 74 T HA 0.271 4.621 4.350 0.001 0.000 0.296 74 T C 1.447 176.100 174.700 -0.079 0.000 0.949 74 T CA -0.129 61.930 62.100 -0.069 0.000 1.101 74 T CB 0.634 69.468 68.868 -0.056 0.000 0.905 74 T HN 0.579 nan 8.240 nan 0.000 0.516 75 L N 2.999 124.137 121.223 -0.142 0.000 2.130 75 L HA 0.353 4.693 4.340 0.001 0.000 0.200 75 L C 0.290 177.230 176.870 0.118 0.000 1.075 75 L CA 0.608 55.436 54.840 -0.019 0.000 0.768 75 L CB 0.041 42.064 42.059 -0.060 0.000 0.933 75 L HN 0.746 nan 8.230 nan 0.000 0.451 76 F N -3.703 116.165 119.950 -0.137 0.000 2.978 76 F HA 0.492 5.019 4.527 0.001 0.000 0.324 76 F C -1.260 174.377 175.800 -0.271 0.000 1.157 76 F CA -1.567 56.379 58.000 -0.090 0.000 0.879 76 F CB 0.756 39.767 39.000 0.018 0.000 1.364 76 F HN -0.227 nan 8.300 nan 0.000 0.465 77 H N 0.214 119.425 119.070 0.235 0.000 2.679 77 H HA 0.820 5.377 4.556 0.001 0.000 0.367 77 H C -1.243 174.269 175.328 0.307 0.000 1.162 77 H CA -1.042 55.077 56.048 0.120 0.000 1.181 77 H CB 1.982 31.756 29.762 0.020 0.000 1.693 77 H HN 0.752 nan 8.280 nan 0.000 0.538 78 K N 1.133 121.771 120.400 0.396 0.000 2.570 78 K HA 0.250 4.570 4.320 0.001 0.000 0.256 78 K C -1.408 175.483 176.600 0.485 0.000 0.939 78 K CA -0.933 55.609 56.287 0.425 0.000 0.833 78 K CB 1.111 33.923 32.500 0.520 0.000 1.318 78 K HN 0.685 nan 8.250 nan 0.000 0.433 79 K N 3.699 124.272 120.400 0.287 0.000 2.258 79 K HA 0.449 4.769 4.320 0.001 0.000 0.264 79 K C -2.145 174.351 176.600 -0.173 0.000 1.007 79 K CA -1.457 54.915 56.287 0.142 0.000 0.941 79 K CB 0.253 32.777 32.500 0.040 0.000 0.966 79 K HN 0.280 nan 8.250 nan 0.000 0.480 80 P HA -0.096 nan 4.420 nan 0.000 0.269 80 P C 0.435 177.452 177.300 -0.471 0.000 1.209 80 P CA -0.384 62.012 63.100 -1.173 0.000 0.776 80 P CB 1.173 32.052 31.700 -1.368 0.000 0.876 81 V N 1.404 121.120 119.914 -0.331 0.000 2.788 81 V HA 0.213 4.333 4.120 0.001 0.000 0.251 81 V C 0.591 176.616 176.094 -0.114 0.000 1.068 81 V CA 1.773 63.989 62.300 -0.140 0.000 1.090 81 V CB -0.484 31.308 31.823 -0.051 0.000 0.710 81 V HN 0.800 nan 8.190 nan 0.000 0.467 82 A N -2.241 120.494 122.820 -0.142 0.000 2.609 82 A HA 0.782 5.103 4.320 0.001 0.000 0.291 82 A C 0.290 177.833 177.584 -0.067 0.000 1.096 82 A CA 0.174 52.173 52.037 -0.062 0.000 0.684 82 A CB 0.946 19.952 19.000 0.011 0.000 1.282 82 A HN 1.605 nan 8.150 nan 0.000 0.412 83 G N -0.022 108.782 108.800 0.006 0.000 2.512 83 G HA2 -0.008 3.952 3.960 0.001 0.000 0.240 83 G HA3 -0.008 3.952 3.960 0.001 0.000 0.240 83 G C -0.498 174.350 174.900 -0.086 0.000 1.246 83 G CA -0.108 44.996 45.100 0.007 0.000 0.919 83 G HN 1.120 nan 8.290 nan 0.000 0.577 84 Q N 1.517 121.236 119.800 -0.135 0.000 2.337 84 Q HA 0.386 4.727 4.340 0.001 0.000 0.270 84 Q C 1.204 177.137 176.000 -0.112 0.000 1.002 84 Q CA 0.811 56.557 55.803 -0.094 0.000 0.888 84 Q CB 0.606 29.305 28.738 -0.065 0.000 1.222 84 Q HN 1.045 nan 8.270 nan 0.000 0.400 85 T N -2.461 112.054 114.554 -0.065 0.000 2.828 85 T HA 0.204 4.554 4.350 0.001 0.000 0.290 85 T C 1.501 176.198 174.700 -0.005 0.000 1.019 85 T CA -0.768 61.298 62.100 -0.057 0.000 1.031 85 T CB 0.586 69.436 68.868 -0.029 0.000 1.001 85 T HN 0.275 nan 8.240 nan 0.000 0.531 86 V N 1.248 121.171 119.914 0.016 0.000 2.343 86 V HA -0.132 3.988 4.120 0.001 0.000 0.247 86 V C 2.631 178.783 176.094 0.097 0.000 1.051 86 V CA 1.296 63.643 62.300 0.079 0.000 1.036 86 V CB -0.885 30.988 31.823 0.083 0.000 0.654 86 V HN 0.775 nan 8.190 nan 0.000 0.451 87 I N -0.027 120.581 120.570 0.064 0.000 2.264 87 I HA -0.270 3.900 4.170 0.001 0.000 0.248 87 I C 2.555 178.755 176.117 0.139 0.000 1.111 87 I CA 1.683 63.047 61.300 0.106 0.000 1.382 87 I CB -1.162 36.872 38.000 0.057 0.000 1.060 87 I HN 0.453 nan 8.210 nan 0.000 0.418 88 Q N 0.303 120.148 119.800 0.075 0.000 2.119 88 Q HA -0.126 4.215 4.340 0.001 0.000 0.201 88 Q C 2.385 178.422 176.000 0.062 0.000 0.972 88 Q CA 1.291 57.119 55.803 0.042 0.000 0.847 88 Q CB -0.020 28.722 28.738 0.007 0.000 0.903 88 Q HN 0.472 nan 8.270 nan 0.000 0.433 89 I N -0.186 120.466 120.570 0.136 0.000 2.179 89 I HA -0.263 3.907 4.170 0.001 0.000 0.242 89 I C 2.065 178.352 176.117 0.283 0.000 1.088 89 I CA 0.971 62.430 61.300 0.266 0.000 1.357 89 I CB -0.257 37.902 38.000 0.265 0.000 1.051 89 I HN 0.177 nan 8.210 nan 0.000 0.409 90 F N 2.436 122.422 119.950 0.060 0.000 2.095 90 F HA -0.282 4.245 4.527 0.001 0.000 0.298 90 F C 2.334 178.109 175.800 -0.043 0.000 1.104 90 F CA 1.776 59.772 58.000 -0.006 0.000 1.232 90 F CB -0.526 38.443 39.000 -0.051 0.000 0.987 90 F HN 0.088 nan 8.300 nan 0.000 0.475 91 N N 0.470 119.123 118.700 -0.079 0.000 2.061 91 N HA -0.238 4.503 4.740 0.001 0.000 0.193 91 N C 2.089 177.419 175.510 -0.300 0.000 1.030 91 N CA 1.771 54.690 53.050 -0.218 0.000 0.856 91 N CB -0.593 37.842 38.487 -0.088 0.000 1.023 91 N HN 0.399 nan 8.380 nan 0.000 0.424 92 R N -0.782 119.531 120.500 -0.312 0.000 2.075 92 R HA 0.060 4.401 4.340 0.001 0.000 0.226 92 R C 1.084 177.015 176.300 -0.616 0.000 1.114 92 R CA 1.000 56.771 56.100 -0.548 0.000 0.972 92 R CB -0.030 29.771 30.300 -0.831 0.000 0.869 92 R HN 0.114 nan 8.270 nan 0.000 0.437 93 F N -0.065 119.803 119.950 -0.137 0.000 2.720 93 F HA 0.368 4.896 4.527 0.001 0.000 0.301 93 F C 1.290 177.061 175.800 -0.048 0.000 1.103 93 F CA 0.033 57.994 58.000 -0.065 0.000 1.291 93 F CB 0.005 39.001 39.000 -0.006 0.000 1.086 93 F HN 0.024 nan 8.300 nan 0.000 0.592 94 G N 0.031 108.753 108.800 -0.130 0.000 2.664 94 G HA2 0.277 4.238 3.960 0.001 0.000 0.242 94 G HA3 0.277 4.238 3.960 0.001 0.000 0.242 94 G C -1.238 173.505 174.900 -0.262 0.000 1.225 94 G CA 0.006 44.857 45.100 -0.415 0.000 0.849 94 G HN 0.290 nan 8.290 nan 0.000 0.581 95 Y N -2.018 118.223 120.300 -0.098 0.000 2.534 95 Y HA 0.610 5.160 4.550 0.001 0.000 0.345 95 Y C -0.644 175.249 175.900 -0.012 0.000 1.031 95 Y CA -1.735 56.339 58.100 -0.044 0.000 1.022 95 Y CB 1.115 39.581 38.460 0.011 0.000 1.292 95 Y HN 0.371 nan 8.280 nan 0.000 0.459 96 V N 3.263 123.261 119.914 0.139 0.000 2.432 96 V HA 0.536 4.656 4.120 0.001 0.000 0.275 96 V C -0.214 175.980 176.094 0.165 0.000 1.043 96 V CA -0.519 61.838 62.300 0.095 0.000 0.925 96 V CB 0.957 32.808 31.823 0.046 0.000 0.985 96 V HN 0.809 nan 8.190 nan 0.000 0.466 97 K N 5.261 125.756 120.400 0.160 0.000 2.589 97 K HA 0.427 4.748 4.320 0.001 0.000 0.265 97 K C -3.075 173.605 176.600 0.133 0.000 0.935 97 K CA -1.635 54.753 56.287 0.169 0.000 0.850 97 K CB 2.830 35.493 32.500 0.272 0.000 1.372 97 K HN 0.295 nan 8.250 nan 0.000 0.420 98 P HA -0.046 nan 4.420 nan 0.000 0.267 98 P C -0.746 176.613 177.300 0.098 0.000 1.200 98 P CA -0.096 63.056 63.100 0.086 0.000 0.772 98 P CB 0.859 32.598 31.700 0.065 0.000 0.855 99 S N 1.951 117.704 115.700 0.089 0.000 2.573 99 S HA -0.045 4.426 4.470 0.001 0.000 0.297 99 S C 1.259 175.895 174.600 0.061 0.000 1.280 99 S CA 0.210 58.461 58.200 0.084 0.000 1.061 99 S CB -0.286 62.957 63.200 0.072 0.000 0.812 99 S HN 0.358 nan 8.310 nan 0.000 0.500 100 S N 4.687 120.414 115.700 0.045 0.000 2.428 100 S HA 0.014 4.484 4.470 0.001 0.000 0.230 100 S C 1.894 176.503 174.600 0.015 0.000 1.014 100 S CA 0.626 58.838 58.200 0.020 0.000 0.957 100 S CB -0.106 63.086 63.200 -0.013 0.000 0.784 100 S HN 0.731 nan 8.310 nan 0.000 0.499 101 R N 1.017 121.528 120.500 0.018 0.000 2.090 101 R HA 0.172 4.513 4.340 0.001 0.000 0.219 101 R C -0.171 176.148 176.300 0.031 0.000 1.100 101 R CA 0.735 56.849 56.100 0.022 0.000 0.991 101 R CB -0.017 30.298 30.300 0.024 0.000 0.893 101 R HN 0.286 nan 8.270 nan 0.000 0.443 102 N N 0.546 119.268 118.700 0.037 0.000 2.746 102 N HA 0.155 4.896 4.740 0.001 0.000 0.250 102 N C -2.380 173.154 175.510 0.040 0.000 1.146 102 N CA -1.195 51.877 53.050 0.038 0.000 0.828 102 N CB 2.005 40.516 38.487 0.040 0.000 1.158 102 N HN -0.160 nan 8.380 nan 0.000 0.519 103 P HA -0.170 nan 4.420 nan 0.000 0.221 103 P C 0.611 177.933 177.300 0.037 0.000 1.145 103 P CA 1.141 64.263 63.100 0.037 0.000 0.795 103 P CB 0.365 32.084 31.700 0.030 0.000 0.775 104 E N -0.980 119.241 120.200 0.035 0.000 2.481 104 E HA 0.040 4.390 4.350 0.001 0.000 0.195 104 E C 0.310 176.932 176.600 0.036 0.000 1.047 104 E CA 0.306 56.725 56.400 0.033 0.000 0.867 104 E CB 0.014 29.731 29.700 0.029 0.000 0.858 104 E HN 0.153 nan 8.360 nan 0.000 0.513 105 V N 2.584 122.523 119.914 0.043 0.000 2.350 105 V HA 0.220 4.341 4.120 0.001 0.000 0.276 105 V C 0.040 176.168 176.094 0.056 0.000 1.028 105 V CA -0.693 61.636 62.300 0.047 0.000 0.860 105 V CB 1.133 32.986 31.823 0.051 0.000 0.990 105 V HN 0.060 nan 8.190 nan 0.000 0.453 106 M N 6.827 126.459 119.600 0.053 0.000 2.185 106 M HA 0.448 4.928 4.480 0.001 0.000 0.357 106 M C -0.352 175.990 176.300 0.069 0.000 1.260 106 M CA 0.157 55.492 55.300 0.059 0.000 1.124 106 M CB 0.283 32.913 32.600 0.049 0.000 1.600 106 M HN 0.463 nan 8.290 nan 0.000 0.467 107 K N 3.698 124.149 120.400 0.085 0.000 2.340 107 K HA 0.484 4.805 4.320 0.001 0.000 0.244 107 K C -1.218 175.433 176.600 0.086 0.000 0.973 107 K CA -0.809 55.536 56.287 0.098 0.000 0.828 107 K CB 1.783 34.360 32.500 0.128 0.000 1.226 107 K HN 0.639 nan 8.250 nan 0.000 0.437 108 K N 1.774 122.231 120.400 0.095 0.000 2.182 108 K HA 0.311 4.631 4.320 0.001 0.000 0.262 108 K C -0.900 175.759 176.600 0.098 0.000 0.957 108 K CA -0.408 55.904 56.287 0.041 0.000 0.842 108 K CB 0.855 33.356 32.500 0.003 0.000 1.099 108 K HN 0.402 nan 8.250 nan 0.000 0.438 109 K N 3.388 123.688 120.400 -0.167 0.000 2.435 109 K HA 0.451 4.771 4.320 0.001 0.000 0.251 109 K C -1.554 174.668 176.600 -0.629 0.000 0.954 109 K CA -1.153 54.979 56.287 -0.258 0.000 0.820 109 K CB 1.864 34.311 32.500 -0.088 0.000 1.292 109 K HN 0.273 nan 8.250 nan 0.000 0.436 110 L N 2.798 123.787 121.223 -0.389 0.000 2.529 110 L HA 0.434 4.774 4.340 0.001 0.000 0.258 110 L C -2.006 174.679 176.870 -0.309 0.000 1.032 110 L CA -0.242 54.453 54.840 -0.242 0.000 0.899 110 L CB 0.471 42.561 42.059 0.053 0.000 1.174 110 L HN 0.500 nan 8.230 nan 0.000 0.458 111 F N 2.880 122.911 119.950 0.135 0.000 2.325 111 F HA 0.695 5.223 4.527 0.001 0.000 0.369 111 F C 0.523 176.385 175.800 0.104 0.000 1.095 111 F CA -0.380 57.668 58.000 0.080 0.000 1.082 111 F CB 1.895 40.940 39.000 0.075 0.000 1.289 111 F HN 0.373 nan 8.300 nan 0.000 0.462 112 T N 1.800 116.457 114.554 0.171 0.000 2.933 112 T HA 0.474 4.824 4.350 0.001 0.000 0.305 112 T C -0.755 173.956 174.700 0.018 0.000 1.092 112 T CA -0.397 61.762 62.100 0.100 0.000 1.008 112 T CB 1.201 70.123 68.868 0.090 0.000 1.102 112 T HN 0.354 nan 8.240 nan 0.000 0.469 113 T N 5.183 119.735 114.554 -0.003 0.000 2.749 113 T HA 0.577 4.927 4.350 0.001 0.000 0.287 113 T C -0.159 174.507 174.700 -0.057 0.000 0.970 113 T CA -0.348 61.726 62.100 -0.044 0.000 0.980 113 T CB 0.032 68.877 68.868 -0.039 0.000 0.924 113 T HN 0.472 nan 8.240 nan 0.000 0.456 114 I N 4.597 125.114 120.570 -0.088 0.000 2.404 114 I HA 0.539 4.709 4.170 0.001 0.000 0.293 114 I C 0.130 176.184 176.117 -0.105 0.000 0.992 114 I CA -0.852 60.391 61.300 -0.096 0.000 1.149 114 I CB 1.343 39.272 38.000 -0.118 0.000 1.315 114 I HN 0.567 nan 8.210 nan 0.000 0.446 115 K N 3.681 124.033 120.400 -0.081 0.000 2.522 115 K HA 0.734 5.055 4.320 0.001 0.000 0.275 115 K C -0.446 176.117 176.600 -0.061 0.000 1.006 115 K CA -1.007 55.232 56.287 -0.079 0.000 0.890 115 K CB 1.572 34.029 32.500 -0.071 0.000 1.475 115 K HN 0.540 nan 8.250 nan 0.000 0.441 116 G N -0.956 107.809 108.800 -0.058 0.000 2.503 116 G HA2 0.412 4.372 3.960 0.001 0.000 0.257 116 G HA3 0.412 4.372 3.960 0.001 0.000 0.257 116 G C 0.828 175.699 174.900 -0.048 0.000 1.214 116 G CA -0.018 45.053 45.100 -0.047 0.000 0.839 116 G HN 1.258 nan 8.290 nan 0.000 0.559 117 G N -0.301 108.469 108.800 -0.050 0.000 2.213 117 G HA2 -0.211 3.749 3.960 0.001 0.000 0.236 117 G HA3 -0.211 3.749 3.960 0.001 0.000 0.236 117 G C 0.427 175.298 174.900 -0.049 0.000 0.991 117 G CA 0.674 45.745 45.100 -0.048 0.000 0.629 117 G HN 0.992 nan 8.290 nan 0.000 0.517 118 R N -0.688 119.782 120.500 -0.051 0.000 2.629 118 R HA 0.601 4.941 4.340 0.001 0.000 0.266 118 R C -1.170 175.098 176.300 -0.054 0.000 1.051 118 R CA -0.950 55.120 56.100 -0.050 0.000 0.895 118 R CB 0.705 30.979 30.300 -0.044 0.000 1.246 118 R HN 0.133 nan 8.270 nan 0.000 0.459 119 L N 4.134 125.323 121.223 -0.058 0.000 2.305 119 L HA 0.308 4.649 4.340 0.001 0.000 0.281 119 L C 0.360 177.199 176.870 -0.051 0.000 1.085 119 L CA -0.830 53.971 54.840 -0.064 0.000 0.813 119 L CB 1.040 43.051 42.059 -0.081 0.000 1.157 119 L HN 0.735 nan 8.230 nan 0.000 0.436 120 N N 2.945 121.616 118.700 -0.048 0.000 2.327 120 N HA -0.038 4.702 4.740 0.001 0.000 0.257 120 N C 0.716 176.212 175.510 -0.023 0.000 1.281 120 N CA -0.433 52.597 53.050 -0.034 0.000 0.942 120 N CB 0.126 38.594 38.487 -0.032 0.000 1.199 120 N HN 0.600 nan 8.380 nan 0.000 0.532 121 N N -0.050 118.643 118.700 -0.012 0.000 2.443 121 N HA -0.142 4.598 4.740 0.001 0.000 0.184 121 N C 0.984 176.511 175.510 0.029 0.000 1.037 121 N CA 0.943 53.993 53.050 -0.001 0.000 0.896 121 N CB -0.371 38.109 38.487 -0.011 0.000 0.959 121 N HN 0.631 nan 8.380 nan 0.000 0.442 122 L N -0.909 120.338 121.223 0.040 0.000 2.592 122 L HA 0.293 4.634 4.340 0.001 0.000 0.227 122 L C 1.290 178.254 176.870 0.158 0.000 1.127 122 L CA 0.357 55.261 54.840 0.108 0.000 0.884 122 L CB -0.235 41.874 42.059 0.083 0.000 1.065 122 L HN 0.342 nan 8.230 nan 0.000 0.457 123 G N 0.553 109.378 108.800 0.041 0.000 2.157 123 G HA2 -0.249 3.711 3.960 0.001 0.000 0.248 123 G HA3 -0.249 3.711 3.960 0.001 0.000 0.248 123 G C 0.107 174.933 174.900 -0.123 0.000 0.979 123 G CA -0.266 44.783 45.100 -0.085 0.000 0.650 123 G HN 0.212 nan 8.290 nan 0.000 0.529 124 L N 0.416 121.593 121.223 -0.077 0.000 2.334 124 L HA 0.816 5.157 4.340 0.001 0.000 0.277 124 L C 0.608 177.444 176.870 -0.055 0.000 1.075 124 L CA -0.223 54.565 54.840 -0.087 0.000 0.804 124 L CB 1.913 43.878 42.059 -0.156 0.000 1.174 124 L HN 0.202 nan 8.230 nan 0.000 0.438 125 T N 2.549 117.095 114.554 -0.013 0.000 2.821 125 T HA 0.637 4.987 4.350 0.001 0.000 0.306 125 T C -1.244 173.483 174.700 0.045 0.000 1.313 125 T CA -0.509 61.588 62.100 -0.005 0.000 1.012 125 T CB 1.206 70.062 68.868 -0.021 0.000 1.298 125 T HN 0.356 nan 8.240 nan 0.000 0.502 126 L N 3.251 124.484 121.223 0.016 0.000 2.342 126 L HA 0.689 5.029 4.340 0.001 0.000 0.271 126 L C -0.003 176.898 176.870 0.053 0.000 1.008 126 L CA -1.055 53.814 54.840 0.048 0.000 0.818 126 L CB 1.950 43.988 42.059 -0.035 0.000 1.296 126 L HN 0.861 nan 8.230 nan 0.000 0.427 127 N N 0.877 119.647 118.700 0.117 0.000 2.284 127 N HA 0.818 5.559 4.740 0.001 0.000 0.289 127 N C -1.539 174.023 175.510 0.087 0.000 1.179 127 N CA -0.825 52.260 53.050 0.059 0.000 0.774 127 N CB 2.546 41.034 38.487 0.001 0.000 1.548 127 N HN 0.647 nan 8.380 nan 0.000 0.473 128 A N 1.028 123.868 122.820 0.033 0.000 2.371 128 A HA 0.482 4.803 4.320 0.001 0.000 0.311 128 A C 0.161 177.719 177.584 -0.043 0.000 1.068 128 A CA -0.713 51.341 52.037 0.028 0.000 0.744 128 A CB 1.605 20.618 19.000 0.023 0.000 1.239 128 A HN 0.706 nan 8.150 nan 0.000 0.435 129 K N 0.843 121.174 120.400 -0.115 0.000 2.214 129 K HA 0.172 4.492 4.320 0.001 0.000 0.201 129 K C 0.245 176.498 176.600 -0.579 0.000 1.049 129 K CA 1.183 57.248 56.287 -0.371 0.000 0.978 129 K CB 0.060 32.264 32.500 -0.493 0.000 0.842 129 K HN 0.882 nan 8.250 nan 0.000 0.474 130 H N -2.219 116.886 119.070 0.058 0.000 2.931 130 H HA 0.396 4.953 4.556 0.001 0.000 0.331 130 H C 0.570 175.935 175.328 0.061 0.000 1.273 130 H CA -0.267 55.810 56.048 0.049 0.000 1.171 130 H CB 1.336 31.126 29.762 0.046 0.000 1.898 130 H HN -0.069 nan 8.280 nan 0.000 0.562 131 A N 0.528 123.467 122.820 0.198 0.000 2.015 131 A HA -0.148 4.173 4.320 0.001 0.000 0.219 131 A C 1.862 179.544 177.584 0.164 0.000 1.163 131 A CA 1.844 53.965 52.037 0.141 0.000 0.646 131 A CB -0.667 18.394 19.000 0.103 0.000 0.806 131 A HN 0.613 nan 8.150 nan 0.000 0.448 132 S N -1.421 114.387 115.700 0.179 0.000 2.605 132 S HA 0.195 4.666 4.470 0.001 0.000 0.217 132 S C 0.289 175.013 174.600 0.208 0.000 0.958 132 S CA 0.200 58.497 58.200 0.161 0.000 0.919 132 S CB 0.001 63.256 63.200 0.091 0.000 0.780 132 S HN 0.549 nan 8.310 nan 0.000 0.507 133 E N 0.953 121.309 120.200 0.260 0.000 2.914 133 E HA 0.407 4.758 4.350 0.001 0.000 0.246 133 E C -1.489 175.242 176.600 0.218 0.000 1.146 133 E CA -0.324 56.231 56.400 0.258 0.000 0.803 133 E CB 0.603 30.500 29.700 0.330 0.000 1.409 133 E HN 0.457 nan 8.360 nan 0.000 0.392 134 I N 3.233 123.959 120.570 0.260 0.000 2.330 134 I HA 0.299 4.470 4.170 0.001 0.000 0.289 134 I C -0.199 176.141 176.117 0.371 0.000 1.001 134 I CA -0.749 60.700 61.300 0.249 0.000 1.193 134 I CB 1.089 39.198 38.000 0.182 0.000 1.345 134 I HN 0.267 nan 8.210 nan 0.000 0.461 135 N N 6.425 125.327 118.700 0.337 0.000 2.405 135 N HA 0.427 5.168 4.740 0.001 0.000 0.299 135 N C -0.974 174.747 175.510 0.351 0.000 1.075 135 N CA -0.665 52.625 53.050 0.400 0.000 0.884 135 N CB 2.720 41.501 38.487 0.490 0.000 1.194 135 N HN 0.332 nan 8.380 nan 0.000 0.491 136 L N 2.601 123.987 121.223 0.272 0.000 2.275 136 L HA 0.418 4.759 4.340 0.001 0.000 0.288 136 L C -1.368 175.468 176.870 -0.056 0.000 1.046 136 L CA -0.309 54.636 54.840 0.174 0.000 0.805 136 L CB 0.055 42.288 42.059 0.289 0.000 1.193 136 L HN 0.398 nan 8.230 nan 0.000 0.426 137 Y N 4.065 124.388 120.300 0.038 0.000 2.429 137 Y HA 0.350 4.901 4.550 0.001 0.000 0.342 137 Y C -1.042 174.887 175.900 0.047 0.000 1.004 137 Y CA -0.298 57.831 58.100 0.048 0.000 1.075 137 Y CB 1.719 40.212 38.460 0.054 0.000 1.214 137 Y HN 0.562 nan 8.280 nan 0.000 0.455 138 Y N 4.619 124.982 120.300 0.105 0.000 2.434 138 Y HA 0.318 4.869 4.550 0.001 0.000 0.341 138 Y C 0.347 176.337 175.900 0.151 0.000 0.965 138 Y CA -0.690 57.457 58.100 0.078 0.000 1.205 138 Y CB -0.132 38.421 38.460 0.154 0.000 1.121 138 Y HN 0.930 nan 8.280 nan 0.000 0.507 139 Q N 1.892 121.454 119.800 -0.396 0.000 1.881 139 Q HA -0.352 3.988 4.340 0.001 0.000 0.372 139 Q C -0.117 175.873 176.000 -0.017 0.000 0.737 139 Q CA 1.917 57.552 55.803 -0.280 0.000 0.914 139 Q CB -0.990 27.488 28.738 -0.433 0.000 2.970 139 Q HN 0.732 nan 8.270 nan 0.000 0.753 140 D N 1.029 121.458 120.400 0.048 0.000 2.363 140 D HA 0.107 4.747 4.640 0.001 0.000 0.214 140 D C -0.352 176.158 176.300 0.351 0.000 1.093 140 D CA 0.261 54.344 54.000 0.138 0.000 0.837 140 D CB 0.137 40.973 40.800 0.060 0.000 0.948 140 D HN 0.230 nan 8.370 nan 0.000 0.507 141 E N 0.976 121.395 120.200 0.366 0.000 2.130 141 E HA 0.016 4.366 4.350 0.001 0.000 0.284 141 E C -0.674 176.062 176.600 0.226 0.000 1.018 141 E CA -0.663 55.939 56.400 0.336 0.000 0.817 141 E CB 0.566 30.462 29.700 0.327 0.000 1.078 141 E HN 0.026 nan 8.360 nan 0.000 0.396 142 Y N 5.325 125.565 120.300 -0.100 0.000 2.610 142 Y HA 0.003 4.554 4.550 0.001 0.000 0.332 142 Y C -0.014 175.736 175.900 -0.251 0.000 1.201 142 Y CA 0.554 58.284 58.100 -0.617 0.000 1.465 142 Y CB 0.502 38.724 38.460 -0.397 0.000 1.283 142 Y HN 0.625 nan 8.280 nan 0.000 0.563 143 L N 3.054 123.598 121.223 -1.132 0.000 2.614 143 L HA 0.323 4.663 4.340 0.001 0.000 0.185 143 L C 0.162 176.382 176.870 -1.083 0.000 1.098 143 L CA 0.144 54.525 54.840 -0.766 0.000 0.852 143 L CB -0.112 41.787 42.059 -0.267 0.000 1.213 143 L HN 0.481 nan 8.230 nan 0.000 0.491 144 S N -1.332 113.774 115.700 -0.990 0.000 2.607 144 S HA 0.591 5.061 4.470 0.001 0.000 0.273 144 S C -0.904 173.589 174.600 -0.178 0.000 1.148 144 S CA -0.550 57.334 58.200 -0.527 0.000 0.833 144 S CB 2.537 65.465 63.200 -0.454 0.000 1.130 144 S HN 0.029 nan 8.310 nan 0.000 0.470 145 T N 1.753 116.238 114.554 -0.115 0.000 2.881 145 T HA 0.475 4.826 4.350 0.001 0.000 0.290 145 T C -1.408 173.243 174.700 -0.081 0.000 1.000 145 T CA -0.421 61.749 62.100 0.117 0.000 0.978 145 T CB 0.767 69.756 68.868 0.203 0.000 0.997 145 T HN 0.466 nan 8.240 nan 0.000 0.443 146 W N 1.890 123.245 121.300 0.092 0.000 2.551 146 W HA 0.398 5.058 4.660 0.001 0.000 0.330 146 W C -0.389 176.190 176.519 0.100 0.000 1.063 146 W CA -0.413 56.986 57.345 0.089 0.000 1.222 146 W CB 1.681 31.192 29.460 0.085 0.000 1.349 146 W HN 0.547 nan 8.180 nan 0.000 0.536 147 D N 3.589 124.153 120.400 0.274 0.000 2.462 147 D HA 0.320 4.960 4.640 0.001 0.000 0.249 147 D C -0.832 175.599 176.300 0.218 0.000 1.117 147 D CA -0.116 54.005 54.000 0.202 0.000 0.900 147 D CB 0.254 41.123 40.800 0.116 0.000 1.039 147 D HN 0.146 nan 8.370 nan 0.000 0.516 148 L N 2.986 124.357 121.223 0.246 0.000 2.312 148 L HA 0.366 4.707 4.340 0.001 0.000 0.281 148 L C 0.700 177.648 176.870 0.130 0.000 1.070 148 L CA -0.691 54.310 54.840 0.268 0.000 0.805 148 L CB 1.054 43.331 42.059 0.364 0.000 1.174 148 L HN 0.315 nan 8.230 nan 0.000 0.434 149 N N 2.988 121.689 118.700 0.002 0.000 2.457 149 N HA 0.158 4.899 4.740 0.001 0.000 0.250 149 N C 0.130 175.471 175.510 -0.282 0.000 0.982 149 N CA -0.464 52.523 53.050 -0.106 0.000 0.941 149 N CB 1.648 40.064 38.487 -0.118 0.000 1.120 149 N HN 0.462 nan 8.380 nan 0.000 0.505 150 L N 2.677 123.825 121.223 -0.125 0.000 2.591 150 L HA 0.101 4.442 4.340 0.001 0.000 0.228 150 L C 2.285 179.095 176.870 -0.100 0.000 1.133 150 L CA 0.568 55.350 54.840 -0.097 0.000 0.880 150 L CB -1.030 41.051 42.059 0.037 0.000 1.033 150 L HN 0.551 nan 8.230 nan 0.000 0.450 151 S N -0.007 115.624 115.700 -0.115 0.000 2.372 151 S HA -0.276 4.195 4.470 0.001 0.000 0.227 151 S C 2.065 176.628 174.600 -0.063 0.000 1.044 151 S CA 1.684 59.841 58.200 -0.071 0.000 1.050 151 S CB 0.021 63.177 63.200 -0.073 0.000 0.901 151 S HN 0.454 nan 8.310 nan 0.000 0.447 152 K N 0.469 120.801 120.400 -0.112 0.000 2.283 152 K HA 0.041 4.361 4.320 0.001 0.000 0.202 152 K C 1.672 178.277 176.600 0.008 0.000 1.048 152 K CA 1.326 57.574 56.287 -0.065 0.000 0.948 152 K CB -0.205 32.240 32.500 -0.091 0.000 0.742 152 K HN 0.725 nan 8.250 nan 0.000 0.458 153 I N -2.810 117.789 120.570 0.049 0.000 3.904 153 I HA 0.133 4.303 4.170 0.001 0.000 0.333 153 I C 0.873 177.136 176.117 0.243 0.000 1.361 153 I CA -0.031 61.371 61.300 0.170 0.000 1.116 153 I CB 0.205 38.367 38.000 0.270 0.000 1.028 153 I HN -0.078 nan 8.210 nan 0.000 0.398 154 E N 2.217 122.511 120.200 0.158 0.000 2.130 154 E HA -0.104 4.246 4.350 0.001 0.000 0.196 154 E C 0.096 176.854 176.600 0.265 0.000 0.998 154 E CA 1.230 57.742 56.400 0.186 0.000 0.806 154 E CB 0.122 29.878 29.700 0.092 0.000 0.738 154 E HN 0.585 nan 8.360 nan 0.000 0.459 155 K N 0.043 120.559 120.400 0.194 0.000 2.464 155 K HA 0.506 4.827 4.320 0.001 0.000 0.253 155 K C -1.462 175.210 176.600 0.119 0.000 0.933 155 K CA -0.833 55.559 56.287 0.176 0.000 0.801 155 K CB 2.485 35.154 32.500 0.283 0.000 1.271 155 K HN -0.152 nan 8.250 nan 0.000 0.430 156 L N 1.870 123.067 121.223 -0.043 0.000 2.470 156 L HA 0.385 4.726 4.340 0.001 0.000 0.268 156 L C -1.635 175.122 176.870 -0.188 0.000 0.964 156 L CA -0.658 54.111 54.840 -0.117 0.000 0.839 156 L CB 2.218 44.137 42.059 -0.234 0.000 1.276 156 L HN 0.390 nan 8.230 nan 0.000 0.403 157 V N 5.835 125.629 119.914 -0.200 0.000 2.311 157 V HA 0.427 4.548 4.120 0.001 0.000 0.275 157 V C -0.511 175.436 176.094 -0.244 0.000 1.022 157 V CA -0.469 61.664 62.300 -0.278 0.000 0.830 157 V CB 1.291 32.870 31.823 -0.405 0.000 1.012 157 V HN 0.583 nan 8.190 nan 0.000 0.452 158 L N 7.696 128.809 121.223 -0.184 0.000 2.287 158 L HA 0.725 5.065 4.340 0.001 0.000 0.287 158 L C -0.470 176.276 176.870 -0.206 0.000 1.022 158 L CA 0.057 54.768 54.840 -0.215 0.000 0.814 158 L CB 1.684 43.642 42.059 -0.168 0.000 1.217 158 L HN 0.401 nan 8.230 nan 0.000 0.420 159 V N 5.518 125.255 119.914 -0.295 0.000 2.487 159 V HA 0.484 4.604 4.120 0.001 0.000 0.298 159 V C -0.529 175.473 176.094 -0.154 0.000 1.028 159 V CA -0.522 61.696 62.300 -0.137 0.000 0.860 159 V CB 1.411 33.174 31.823 -0.100 0.000 0.991 159 V HN 0.511 nan 8.190 nan 0.000 0.427 160 F N 2.519 122.580 119.950 0.186 0.000 2.421 160 F HA 0.793 5.321 4.527 0.001 0.000 0.337 160 F C 0.574 176.434 175.800 0.100 0.000 1.105 160 F CA -0.429 57.660 58.000 0.149 0.000 1.049 160 F CB 1.816 40.880 39.000 0.107 0.000 1.139 160 F HN 0.582 nan 8.300 nan 0.000 0.479 161 A N 2.736 125.654 122.820 0.164 0.000 2.342 161 A HA 0.659 4.979 4.320 0.001 0.000 0.323 161 A C -0.597 176.970 177.584 -0.028 0.000 1.125 161 A CA -0.802 51.138 52.037 -0.162 0.000 0.785 161 A CB 0.753 19.436 19.000 -0.528 0.000 1.221 161 A HN 0.597 nan 8.150 nan 0.000 0.463 162 E N 1.202 121.349 120.200 -0.088 0.000 2.349 162 E HA 0.470 4.820 4.350 0.001 0.000 0.265 162 E C 0.167 176.798 176.600 0.052 0.000 1.064 162 E CA 0.024 56.433 56.400 0.015 0.000 0.886 162 E CB 1.390 31.128 29.700 0.064 0.000 1.036 162 E HN 0.747 nan 8.360 nan 0.000 0.413 163 T N -1.341 113.261 114.554 0.080 0.000 2.907 163 T HA 0.794 5.144 4.350 0.001 0.000 0.292 163 T C 0.264 174.964 174.700 -0.000 0.000 1.043 163 T CA -0.951 61.126 62.100 -0.040 0.000 1.003 163 T CB 0.874 69.620 68.868 -0.204 0.000 1.084 163 T HN 0.468 nan 8.240 nan 0.000 0.483 164 I N -1.661 118.828 120.570 -0.135 0.000 2.828 164 I HA 0.856 5.026 4.170 0.001 0.000 0.302 164 I C 0.234 176.229 176.117 -0.203 0.000 1.101 164 I CA -0.902 60.272 61.300 -0.210 0.000 1.031 164 I CB 1.634 39.398 38.000 -0.394 0.000 1.231 164 I HN 1.312 nan 8.210 nan 0.000 0.427 165 G N 2.855 111.563 108.800 -0.155 0.000 2.730 165 G HA2 -0.166 3.795 3.960 0.001 0.000 0.686 165 G HA3 -0.166 3.795 3.960 0.001 0.000 0.686 165 G C -0.645 174.200 174.900 -0.092 0.000 1.343 165 G CA -0.435 44.591 45.100 -0.122 0.000 0.826 165 G HN 1.164 nan 8.290 nan 0.000 0.582 166 R N 0.720 121.185 120.500 -0.059 0.000 2.537 166 R HA 0.533 4.873 4.340 0.001 0.000 0.280 166 R C 1.104 177.404 176.300 0.000 0.000 1.058 166 R CA 0.221 56.306 56.100 -0.025 0.000 1.057 166 R CB 0.209 30.502 30.300 -0.010 0.000 0.973 166 R HN 1.831 nan 8.270 nan 0.000 0.438 167 A N 4.356 127.187 122.820 0.017 0.000 2.566 167 A HA -0.013 4.308 4.320 0.001 0.000 0.245 167 A C 0.129 177.779 177.584 0.109 0.000 1.056 167 A CA 0.316 52.388 52.037 0.058 0.000 0.757 167 A CB -0.113 18.919 19.000 0.054 0.000 0.979 167 A HN 1.042 nan 8.150 nan 0.000 0.508 168 N N -0.496 118.310 118.700 0.176 0.000 2.741 168 N HA -0.170 4.571 4.740 0.001 0.000 0.251 168 N C 0.170 175.908 175.510 0.380 0.000 1.112 168 N CA 1.454 54.656 53.050 0.252 0.000 0.750 168 N CB -1.967 36.615 38.487 0.158 0.000 1.119 168 N HN 1.176 nan 8.380 nan 0.000 0.561 169 S N -1.616 114.237 115.700 0.256 0.000 2.687 169 S HA 0.663 5.134 4.470 0.001 0.000 0.283 169 S C -1.635 172.888 174.600 -0.129 0.000 1.170 169 S CA -1.245 57.017 58.200 0.102 0.000 1.008 169 S CB 2.638 65.831 63.200 -0.012 0.000 1.026 169 S HN -0.226 nan 8.310 nan 0.000 0.541 170 P HA -0.021 nan 4.420 nan 0.000 0.221 170 P C 0.367 177.511 177.300 -0.259 0.000 1.145 170 P CA 1.064 63.672 63.100 -0.821 0.000 0.795 170 P CB -0.008 31.191 31.700 -0.835 0.000 0.775 171 E N -1.044 119.053 120.200 -0.171 0.000 2.479 171 E HA 0.036 4.386 4.350 0.001 0.000 0.193 171 E C 0.415 176.967 176.600 -0.080 0.000 1.049 171 E CA -0.027 56.312 56.400 -0.102 0.000 0.870 171 E CB -0.460 29.178 29.700 -0.102 0.000 0.944 171 E HN 0.382 nan 8.360 nan 0.000 0.492 172 E N 1.455 121.623 120.200 -0.052 0.000 2.376 172 E HA 0.009 4.359 4.350 0.001 0.000 0.266 172 E C -0.354 176.124 176.600 -0.204 0.000 1.009 172 E CA 0.241 56.557 56.400 -0.140 0.000 0.902 172 E CB 0.416 30.077 29.700 -0.066 0.000 0.972 172 E HN 0.096 nan 8.360 nan 0.000 0.439 173 Q N 2.585 122.153 119.800 -0.385 0.000 2.433 173 Q HA 0.488 4.828 4.340 0.001 0.000 0.279 173 Q C -1.312 174.404 176.000 -0.474 0.000 1.105 173 Q CA -0.839 54.829 55.803 -0.225 0.000 0.815 173 Q CB 1.848 30.594 28.738 0.014 0.000 1.403 173 Q HN 0.431 nan 8.270 nan 0.000 0.435 174 F N 0.351 120.379 119.950 0.130 0.000 2.562 174 F HA 0.284 4.811 4.527 0.000 0.000 0.319 174 F C -0.474 175.138 175.800 -0.314 0.000 1.154 174 F CA -0.623 57.293 58.000 -0.140 0.000 0.931 174 F CB 1.611 40.426 39.000 -0.308 0.000 1.198 174 F HN 0.486 nan 8.300 nan 0.000 0.444 175 H N 4.185 122.906 119.070 -0.582 0.000 2.595 175 H HA 0.401 4.957 4.556 0.001 0.000 0.313 175 H C -1.256 173.802 175.328 -0.451 0.000 1.023 175 H CA -0.885 54.750 56.048 -0.688 0.000 1.218 175 H CB 0.747 29.708 29.762 -1.335 0.000 1.403 175 H HN 0.478 nan 8.280 nan 0.000 0.477 176 F N 3.839 123.738 119.950 -0.084 0.000 2.444 176 F HA 0.057 4.584 4.527 0.000 0.000 0.360 176 F C 1.583 177.200 175.800 -0.305 0.000 1.106 176 F CA 0.005 57.930 58.000 -0.125 0.000 1.170 176 F CB 1.461 40.433 39.000 -0.047 0.000 1.113 176 F HN 0.580 nan 8.300 nan 0.000 0.521 177 T N -1.397 113.063 114.554 -0.156 0.000 2.959 177 T HA 0.284 4.634 4.350 0.001 0.000 0.254 177 T C 0.347 174.978 174.700 -0.115 0.000 1.003 177 T CA -0.182 61.763 62.100 -0.258 0.000 0.950 177 T CB 0.363 69.034 68.868 -0.329 0.000 1.090 177 T HN 0.170 nan 8.240 nan 0.000 0.503 178 K N 0.973 121.372 120.400 -0.003 0.000 2.502 178 K HA 0.875 5.195 4.320 0.001 0.000 0.257 178 K C -1.373 175.243 176.600 0.026 0.000 0.938 178 K CA -0.519 55.758 56.287 -0.017 0.000 0.819 178 K CB 2.532 35.084 32.500 0.086 0.000 1.333 178 K HN 0.295 nan 8.250 nan 0.000 0.434 179 A N 1.755 124.437 122.820 -0.230 0.000 2.594 179 A HA 0.791 5.112 4.320 0.001 0.000 0.295 179 A C -2.022 175.253 177.584 -0.515 0.000 1.071 179 A CA -0.695 51.225 52.037 -0.195 0.000 0.685 179 A CB 1.195 20.098 19.000 -0.160 0.000 1.285 179 A HN 0.567 nan 8.150 nan 0.000 0.405 180 Y N -0.111 120.166 120.300 -0.039 0.000 2.492 180 Y HA 0.645 5.195 4.550 0.001 0.000 0.346 180 Y C 0.003 175.812 175.900 -0.151 0.000 0.997 180 Y CA -0.514 57.550 58.100 -0.060 0.000 1.025 180 Y CB 2.533 40.993 38.460 -0.000 0.000 1.263 180 Y HN 0.758 nan 8.280 nan 0.000 0.454 181 M N 4.266 123.850 119.600 -0.027 0.000 2.129 181 M HA 0.564 5.045 4.480 0.001 0.000 0.348 181 M C -2.096 174.139 176.300 -0.109 0.000 1.116 181 M CA -0.555 54.660 55.300 -0.141 0.000 1.022 181 M CB 0.361 32.842 32.600 -0.198 0.000 1.599 181 M HN 0.607 nan 8.290 nan 0.000 0.449 182 L N 5.520 126.603 121.223 -0.233 0.000 2.296 182 L HA 0.725 5.065 4.340 0.001 0.000 0.286 182 L C 0.175 176.837 176.870 -0.347 0.000 1.023 182 L CA -0.120 54.474 54.840 -0.410 0.000 0.812 182 L CB 1.810 43.321 42.059 -0.913 0.000 1.223 182 L HN 0.832 nan 8.230 nan 0.000 0.421 183 T N -1.507 113.020 114.554 -0.045 0.000 2.778 183 T HA 0.599 4.949 4.350 0.001 0.000 0.293 183 T C -0.566 174.306 174.700 0.287 0.000 1.144 183 T CA -0.874 61.324 62.100 0.162 0.000 1.010 183 T CB 1.432 70.370 68.868 0.117 0.000 1.325 183 T HN 0.592 nan 8.240 nan 0.000 0.515 184 E N -0.103 120.228 120.200 0.218 0.000 2.260 184 E HA -0.152 4.198 4.350 0.001 0.000 0.204 184 E C -0.471 176.216 176.600 0.144 0.000 1.319 184 E CA 0.137 56.628 56.400 0.151 0.000 0.679 184 E CB -1.359 28.409 29.700 0.113 0.000 1.158 184 E HN 0.659 nan 8.360 nan 0.000 0.376 185 I N 1.258 121.900 120.570 0.121 0.000 2.588 185 I HA 0.022 4.193 4.170 0.001 0.000 0.283 185 I C 0.705 176.778 176.117 -0.073 0.000 1.119 185 I CA -0.242 61.017 61.300 -0.068 0.000 1.419 185 I CB 0.407 38.353 38.000 -0.091 0.000 1.394 185 I HN 0.188 nan 8.210 nan 0.000 0.562 186 N N 5.299 123.919 118.700 -0.133 0.000 2.483 186 N HA 0.082 4.822 4.740 0.001 0.000 0.269 186 N C -0.917 174.553 175.510 -0.065 0.000 1.209 186 N CA -0.327 52.678 53.050 -0.076 0.000 0.969 186 N CB 0.749 39.190 38.487 -0.077 0.000 1.173 186 N HN 0.574 nan 8.380 nan 0.000 0.475 187 D N 0.153 120.535 120.400 -0.030 0.000 2.455 187 D HA 0.008 4.648 4.640 0.001 0.000 0.241 187 D C 1.356 177.644 176.300 -0.020 0.000 1.138 187 D CA -0.039 53.953 54.000 -0.012 0.000 0.877 187 D CB 0.483 41.286 40.800 0.005 0.000 1.187 187 D HN 0.544 nan 8.370 nan 0.000 0.451 188 I N -0.120 120.446 120.570 -0.007 0.000 3.860 188 I HA 0.082 4.252 4.170 0.001 0.000 0.319 188 I C 1.355 177.469 176.117 -0.006 0.000 1.279 188 I CA -0.316 60.974 61.300 -0.015 0.000 1.220 188 I CB 0.061 38.058 38.000 -0.005 0.000 1.027 188 I HN 0.232 nan 8.210 nan 0.000 0.428 189 T N 1.578 116.137 114.554 0.009 0.000 2.684 189 T HA -0.207 4.144 4.350 0.001 0.000 0.267 189 T C 2.131 176.825 174.700 -0.012 0.000 1.036 189 T CA 2.422 64.526 62.100 0.007 0.000 1.148 189 T CB -0.399 68.478 68.868 0.014 0.000 0.863 189 T HN 0.719 nan 8.240 nan 0.000 0.436 190 S N 1.717 117.408 115.700 -0.015 0.000 2.402 190 S HA 0.038 4.509 4.470 0.001 0.000 0.229 190 S C 2.111 176.694 174.600 -0.029 0.000 1.021 190 S CA 0.688 58.875 58.200 -0.022 0.000 0.974 190 S CB -0.776 62.412 63.200 -0.020 0.000 0.800 190 S HN 0.450 nan 8.310 nan 0.000 0.484 191 L N 0.528 121.730 121.223 -0.034 0.000 2.141 191 L HA -0.000 4.340 4.340 0.001 0.000 0.209 191 L C 2.568 179.409 176.870 -0.048 0.000 1.094 191 L CA 0.701 55.515 54.840 -0.044 0.000 0.763 191 L CB -0.568 41.458 42.059 -0.056 0.000 0.908 191 L HN 0.296 nan 8.230 nan 0.000 0.437 192 I N 0.187 120.730 120.570 -0.044 0.000 2.133 192 I HA -0.237 3.933 4.170 0.001 0.000 0.238 192 I C 2.271 178.362 176.117 -0.043 0.000 1.074 192 I CA 1.352 62.623 61.300 -0.050 0.000 1.342 192 I CB -1.174 36.804 38.000 -0.037 0.000 1.053 192 I HN 0.341 nan 8.210 nan 0.000 0.404 193 N N 1.489 120.169 118.700 -0.033 0.000 2.094 193 N HA -0.200 4.540 4.740 0.001 0.000 0.191 193 N C 1.122 176.609 175.510 -0.038 0.000 1.023 193 N CA 1.746 54.775 53.050 -0.034 0.000 0.857 193 N CB -0.483 37.985 38.487 -0.032 0.000 1.013 193 N HN 0.534 nan 8.380 nan 0.000 0.426 194 D N -0.967 119.410 120.400 -0.037 0.000 2.325 194 D HA 0.118 4.758 4.640 0.001 0.000 0.225 194 D C 0.949 177.226 176.300 -0.039 0.000 1.096 194 D CA 0.305 54.283 54.000 -0.036 0.000 0.844 194 D CB -0.469 40.312 40.800 -0.032 0.000 0.925 194 D HN 0.216 nan 8.370 nan 0.000 0.513 195 G N -0.181 108.592 108.800 -0.045 0.000 2.160 195 G HA2 -0.321 3.639 3.960 0.001 0.000 0.251 195 G HA3 -0.321 3.639 3.960 0.001 0.000 0.251 195 G C 0.927 175.798 174.900 -0.049 0.000 1.008 195 G CA 0.451 45.522 45.100 -0.050 0.000 0.724 195 G HN 0.341 nan 8.290 nan 0.000 0.514 196 V N -0.101 119.784 119.914 -0.049 0.000 2.331 196 V HA 0.213 4.333 4.120 0.001 0.000 0.242 196 V C 1.929 177.988 176.094 -0.057 0.000 1.034 196 V CA 1.488 63.760 62.300 -0.047 0.000 1.027 196 V CB -0.240 31.557 31.823 -0.042 0.000 0.667 196 V HN 0.403 nan 8.190 nan 0.000 0.457 197 L N 1.232 122.413 121.223 -0.070 0.000 2.397 197 L HA 0.380 4.720 4.340 0.001 0.000 0.271 197 L C -0.365 176.441 176.870 -0.107 0.000 1.148 197 L CA 0.090 54.875 54.840 -0.092 0.000 0.825 197 L CB 1.386 43.384 42.059 -0.101 0.000 1.117 197 L HN 0.259 nan 8.230 nan 0.000 0.456 198 V N 1.873 121.710 119.914 -0.128 0.000 3.102 198 V HA 0.626 4.746 4.120 0.001 0.000 0.312 198 V C -0.677 175.300 176.094 -0.194 0.000 1.135 198 V CA -0.953 61.263 62.300 -0.140 0.000 1.022 198 V CB 2.131 33.891 31.823 -0.105 0.000 1.056 198 V HN 0.818 nan 8.190 nan 0.000 0.436 199 M N 2.484 121.956 119.600 -0.214 0.000 2.190 199 M HA 0.572 5.052 4.480 0.001 0.000 0.312 199 M C -1.763 174.423 176.300 -0.191 0.000 0.990 199 M CA -0.229 54.912 55.300 -0.265 0.000 0.927 199 M CB 1.336 33.683 32.600 -0.422 0.000 1.571 199 M HN 0.900 nan 8.290 nan 0.000 0.427 200 D N 5.074 125.376 120.400 -0.165 0.000 2.198 200 D HA 0.472 5.112 4.640 0.001 0.000 0.245 200 D C -0.718 175.491 176.300 -0.152 0.000 1.079 200 D CA 0.016 53.921 54.000 -0.159 0.000 0.854 200 D CB 1.576 42.239 40.800 -0.229 0.000 1.148 200 D HN 0.595 nan 8.370 nan 0.000 0.456 201 L N 1.746 122.911 121.223 -0.097 0.000 2.307 201 L HA 0.462 4.803 4.340 0.001 0.000 0.282 201 L C -0.361 176.425 176.870 -0.141 0.000 1.051 201 L CA -0.633 54.165 54.840 -0.070 0.000 0.804 201 L CB 1.316 43.367 42.059 -0.014 0.000 1.197 201 L HN 0.389 nan 8.230 nan 0.000 0.431 202 C N 4.876 124.058 119.300 -0.197 0.000 3.445 202 C HA 0.496 4.957 4.460 0.001 0.000 0.213 202 C C -0.147 174.554 174.990 -0.482 0.000 1.319 202 C CA -0.666 58.171 59.018 -0.302 0.000 1.402 202 C CB -0.801 26.912 27.740 -0.046 0.000 1.819 202 C HN 0.509 nan 8.230 nan 0.000 0.491 203 I N 3.115 123.257 120.570 -0.713 0.000 2.433 203 I HA 0.642 4.812 4.170 0.001 0.000 0.292 203 I C -0.379 175.274 176.117 -0.774 0.000 1.001 203 I CA 0.164 61.054 61.300 -0.682 0.000 1.119 203 I CB 1.576 39.152 38.000 -0.708 0.000 1.289 203 I HN 0.508 nan 8.210 nan 0.000 0.438 204 D N 4.029 124.103 120.400 -0.543 0.000 2.664 204 D HA 0.485 5.125 4.640 0.001 0.000 0.292 204 D C -1.224 175.003 176.300 -0.122 0.000 1.214 204 D CA -0.859 52.998 54.000 -0.238 0.000 0.932 204 D CB 1.676 42.472 40.800 -0.007 0.000 1.420 204 D HN 0.533 nan 8.370 nan 0.000 0.471 205 Q N -0.209 119.624 119.800 0.056 0.000 2.313 205 Q HA 0.239 4.579 4.340 0.001 0.000 0.260 205 Q C -1.986 174.071 176.000 0.095 0.000 0.972 205 Q CA -0.670 55.182 55.803 0.083 0.000 0.886 205 Q CB 1.875 30.714 28.738 0.168 0.000 1.373 205 Q HN 0.438 nan 8.270 nan 0.000 0.416 206 D N 5.116 125.561 120.400 0.074 0.000 2.435 206 D HA 0.139 4.779 4.640 0.001 0.000 0.230 206 D C 0.786 177.119 176.300 0.056 0.000 1.215 206 D CA 0.093 54.133 54.000 0.066 0.000 0.947 206 D CB 0.593 41.426 40.800 0.055 0.000 1.048 206 D HN 0.707 nan 8.370 nan 0.000 0.512 207 L N 1.991 123.249 121.223 0.059 0.000 2.109 207 L HA -0.125 4.215 4.340 0.001 0.000 0.207 207 L C 2.400 179.293 176.870 0.038 0.000 1.086 207 L CA 0.431 55.300 54.840 0.048 0.000 0.760 207 L CB -0.285 41.803 42.059 0.047 0.000 0.910 207 L HN 0.255 nan 8.230 nan 0.000 0.437 208 S N 0.093 115.816 115.700 0.039 0.000 2.370 208 S HA -0.174 4.296 4.470 0.001 0.000 0.226 208 S C 1.654 176.270 174.600 0.028 0.000 1.033 208 S CA 1.419 59.639 58.200 0.033 0.000 1.011 208 S CB -0.118 63.103 63.200 0.035 0.000 0.852 208 S HN 0.389 nan 8.310 nan 0.000 0.457 209 K N 1.098 121.516 120.400 0.029 0.000 2.437 209 K HA 0.265 4.585 4.320 0.001 0.000 0.198 209 K C 0.068 176.680 176.600 0.020 0.000 1.024 209 K CA 0.082 56.383 56.287 0.023 0.000 1.148 209 K CB 0.299 32.813 32.500 0.023 0.000 0.860 209 K HN 0.100 nan 8.250 nan 0.000 0.515 210 S N 1.802 117.516 115.700 0.023 0.000 3.631 210 S HA -0.115 4.355 4.470 0.001 0.000 0.366 210 S C -0.198 174.414 174.600 0.019 0.000 0.993 210 S CA 0.954 59.166 58.200 0.021 0.000 1.167 210 S CB -0.927 62.282 63.200 0.016 0.000 0.909 210 S HN 0.272 nan 8.310 nan 0.000 0.478 211 K N 0.761 121.175 120.400 0.023 0.000 2.139 211 K HA 0.678 4.998 4.320 0.001 0.000 0.243 211 K C 1.018 177.632 176.600 0.023 0.000 0.983 211 K CA -0.246 56.051 56.287 0.017 0.000 0.890 211 K CB 0.636 33.144 32.500 0.013 0.000 1.090 211 K HN 0.282 nan 8.250 nan 0.000 0.445 212 G N 1.341 110.146 108.800 0.009 0.000 2.562 212 G HA2 0.346 4.307 3.960 0.001 0.000 0.275 212 G HA3 0.346 4.307 3.960 0.001 0.000 0.275 212 G C -2.251 172.650 174.900 0.001 0.000 1.196 212 G CA -0.940 44.166 45.100 0.010 0.000 0.908 212 G HN 0.294 nan 8.290 nan 0.000 0.524 213 P HA 0.085 nan 4.420 nan 0.000 0.272 213 P C -0.957 176.292 177.300 -0.085 0.000 1.223 213 P CA 0.072 63.097 63.100 -0.125 0.000 0.784 213 P CB 0.795 32.332 31.700 -0.272 0.000 0.923 214 H N 1.054 119.976 119.070 -0.246 0.000 2.718 214 H HA 0.216 4.773 4.556 0.001 0.000 0.295 214 H C -0.895 174.293 175.328 -0.233 0.000 1.051 214 H CA -0.695 55.248 56.048 -0.175 0.000 1.260 214 H CB 0.507 30.211 29.762 -0.096 0.000 1.403 214 H HN 0.246 nan 8.280 nan 0.000 0.488 215 D N 3.999 124.374 120.400 -0.041 0.000 2.313 215 D HA 0.071 4.711 4.640 0.001 0.000 0.239 215 D C 0.635 176.912 176.300 -0.038 0.000 1.142 215 D CA -0.444 53.479 54.000 -0.129 0.000 0.847 215 D CB 0.893 41.642 40.800 -0.085 0.000 1.082 215 D HN 0.619 nan 8.370 nan 0.000 0.480 216 R N 2.489 122.916 120.500 -0.122 0.000 2.313 216 R HA 0.319 4.660 4.340 0.001 0.000 0.199 216 R C 0.793 177.178 176.300 0.142 0.000 0.958 216 R CA 0.305 56.391 56.100 -0.022 0.000 1.047 216 R CB 0.070 30.374 30.300 0.007 0.000 0.955 216 R HN 0.640 nan 8.270 nan 0.000 0.481 217 G N 1.905 110.804 108.800 0.165 0.000 2.879 217 G HA2 -0.147 3.813 3.960 0.001 0.000 0.686 217 G HA3 -0.147 3.813 3.960 0.001 0.000 0.686 217 G C -2.879 172.260 174.900 0.399 0.000 1.115 217 G CA -1.308 43.945 45.100 0.254 0.000 0.770 217 G HN -0.093 nan 8.290 nan 0.000 0.601 218 P HA 0.214 nan 4.420 nan 0.000 0.263 218 P C -0.255 177.147 177.300 0.170 0.000 1.195 218 P CA 0.259 63.508 63.100 0.248 0.000 0.762 218 P CB 0.278 32.155 31.700 0.295 0.000 0.799 219 H N 2.238 121.207 119.070 -0.167 0.000 2.552 219 H HA 0.342 4.899 4.556 0.001 0.000 0.311 219 H C -0.143 174.935 175.328 -0.417 0.000 1.071 219 H CA -0.717 55.094 56.048 -0.395 0.000 1.307 219 H CB 0.316 29.903 29.762 -0.292 0.000 1.416 219 H HN 0.284 nan 8.280 nan 0.000 0.464 220 L N 4.660 125.591 121.223 -0.487 0.000 2.313 220 L HA 0.354 4.695 4.340 0.001 0.000 0.282 220 L C -0.221 176.426 176.870 -0.371 0.000 1.092 220 L CA 0.177 54.705 54.840 -0.519 0.000 0.831 220 L CB -0.063 41.463 42.059 -0.888 0.000 1.159 220 L HN 0.644 nan 8.230 nan 0.000 0.442 221 R N 5.282 125.643 120.500 -0.232 0.000 2.888 221 R HA 0.734 5.075 4.340 0.001 0.000 0.264 221 R C -1.416 174.823 176.300 -0.102 0.000 1.045 221 R CA -1.056 54.961 56.100 -0.139 0.000 0.962 221 R CB 2.247 32.496 30.300 -0.083 0.000 1.210 221 R HN 0.634 nan 8.270 nan 0.000 0.479 222 I N 1.282 121.819 120.570 -0.055 0.000 2.722 222 I HA 0.350 4.520 4.170 0.001 0.000 0.292 222 I C -2.719 173.395 176.117 -0.005 0.000 1.267 222 I CA -2.597 58.684 61.300 -0.031 0.000 1.036 222 I CB 3.117 41.108 38.000 -0.016 0.000 1.281 222 I HN 0.352 nan 8.210 nan 0.000 0.423 223 P HA 0.095 nan 4.420 nan 0.000 0.268 223 P C 0.816 178.129 177.300 0.022 0.000 1.204 223 P CA -0.173 62.931 63.100 0.007 0.000 0.768 223 P CB 0.488 32.185 31.700 -0.005 0.000 0.842 224 I N 2.260 122.855 120.570 0.042 0.000 2.248 224 I HA -0.231 3.939 4.170 0.001 0.000 0.248 224 I C 2.098 178.224 176.117 0.015 0.000 1.107 224 I CA 2.148 63.483 61.300 0.059 0.000 1.373 224 I CB -1.846 36.221 38.000 0.113 0.000 1.055 224 I HN 0.380 nan 8.210 nan 0.000 0.418 225 S N 0.481 116.179 115.700 -0.002 0.000 2.474 225 S HA -0.123 4.347 4.470 0.001 0.000 0.235 225 S C 1.525 176.118 174.600 -0.013 0.000 0.997 225 S CA 0.688 58.876 58.200 -0.019 0.000 0.949 225 S CB -0.346 62.842 63.200 -0.021 0.000 0.766 225 S HN 0.512 nan 8.310 nan 0.000 0.517 226 K N 0.430 120.829 120.400 -0.002 0.000 2.399 226 K HA 0.401 4.722 4.320 0.001 0.000 0.204 226 K C 1.056 177.668 176.600 0.020 0.000 1.023 226 K CA -0.183 56.105 56.287 0.001 0.000 1.127 226 K CB 0.021 32.515 32.500 -0.009 0.000 0.856 226 K HN 0.289 nan 8.250 nan 0.000 0.514 227 L N 1.840 123.088 121.223 0.042 0.000 2.127 227 L HA -0.230 4.111 4.340 0.001 0.000 0.211 227 L C 1.838 178.786 176.870 0.130 0.000 1.089 227 L CA 1.378 56.285 54.840 0.112 0.000 0.757 227 L CB -0.447 41.678 42.059 0.109 0.000 0.899 227 L HN 0.349 nan 8.230 nan 0.000 0.434 228 D N -0.739 119.698 120.400 0.062 0.000 2.351 228 D HA -0.187 4.453 4.640 0.001 0.000 0.216 228 D C 1.673 177.996 176.300 0.038 0.000 0.968 228 D CA 0.910 54.943 54.000 0.056 0.000 0.899 228 D CB -0.185 40.629 40.800 0.023 0.000 0.907 228 D HN 0.162 nan 8.370 nan 0.000 0.514 229 K N -0.433 119.977 120.400 0.016 0.000 2.314 229 K HA 0.109 4.429 4.320 0.001 0.000 0.198 229 K C 1.792 178.362 176.600 -0.050 0.000 1.045 229 K CA 0.059 56.339 56.287 -0.012 0.000 0.988 229 K CB -0.046 32.441 32.500 -0.020 0.000 0.783 229 K HN 0.225 nan 8.250 nan 0.000 0.484 230 L N -0.530 120.646 121.223 -0.078 0.000 2.253 230 L HA 0.132 4.473 4.340 0.001 0.000 0.205 230 L C -0.178 176.429 176.870 -0.439 0.000 1.078 230 L CA 1.094 55.773 54.840 -0.268 0.000 0.805 230 L CB 0.154 42.016 42.059 -0.329 0.000 0.963 230 L HN -0.055 nan 8.230 nan 0.000 0.459 231 Y N -0.807 119.501 120.300 0.013 0.000 2.364 231 Y HA 0.426 4.976 4.550 0.001 0.000 0.340 231 Y C 1.204 177.114 175.900 0.017 0.000 0.975 231 Y CA -0.713 57.399 58.100 0.020 0.000 1.089 231 Y CB 1.293 39.767 38.460 0.023 0.000 1.192 231 Y HN -0.169 nan 8.280 nan 0.000 0.454 232 R N 0.821 121.415 120.500 0.156 0.000 2.236 232 R HA 0.010 4.351 4.340 0.001 0.000 0.208 232 R C 0.026 176.386 176.300 0.100 0.000 1.036 232 R CA 0.478 56.637 56.100 0.098 0.000 1.001 232 R CB 0.256 30.597 30.300 0.068 0.000 0.896 232 R HN 0.469 nan 8.270 nan 0.000 0.464 233 N N 0.676 119.453 118.700 0.130 0.000 2.410 233 N HA 0.288 5.029 4.740 0.001 0.000 0.287 233 N C -1.508 174.048 175.510 0.078 0.000 1.044 233 N CA -0.313 52.792 53.050 0.092 0.000 0.881 233 N CB 1.478 40.014 38.487 0.082 0.000 1.405 233 N HN -0.075 nan 8.380 nan 0.000 0.490 234 I N 1.980 122.588 120.570 0.064 0.000 2.468 234 I HA 0.279 4.449 4.170 0.001 0.000 0.285 234 I C -0.307 175.868 176.117 0.096 0.000 1.039 234 I CA -0.564 60.770 61.300 0.058 0.000 1.074 234 I CB 2.187 40.208 38.000 0.035 0.000 1.228 234 I HN 0.370 nan 8.210 nan 0.000 0.436 235 E N 6.039 126.301 120.200 0.104 0.000 2.210 235 E HA 0.405 4.755 4.350 0.001 0.000 0.266 235 E C -0.735 175.920 176.600 0.092 0.000 0.883 235 E CA -1.017 55.433 56.400 0.084 0.000 0.761 235 E CB 1.973 31.688 29.700 0.025 0.000 1.156 235 E HN 0.444 nan 8.360 nan 0.000 0.412 236 R N 4.253 124.780 120.500 0.045 0.000 2.347 236 R HA 0.154 4.495 4.340 0.001 0.000 0.304 236 R C 0.221 176.418 176.300 -0.171 0.000 1.072 236 R CA 0.321 56.316 56.100 -0.175 0.000 0.980 236 R CB 0.333 30.554 30.300 -0.132 0.000 0.986 236 R HN 0.670 nan 8.270 nan 0.000 0.448 237 L N 3.736 124.808 121.223 -0.252 0.000 2.470 237 L HA 0.296 4.637 4.340 0.001 0.000 0.219 237 L C 0.150 176.917 176.870 -0.172 0.000 1.071 237 L CA -0.008 54.734 54.840 -0.164 0.000 0.850 237 L CB 0.063 42.017 42.059 -0.175 0.000 1.040 237 L HN 0.504 nan 8.230 nan 0.000 0.475 238 L N 0.000 121.057 121.223 -0.276 0.000 2.949 238 L HA 0.000 4.340 4.340 0.001 0.000 0.249 238 L CA 0.000 54.646 54.840 -0.323 0.000 0.813 238 L CB 0.000 41.829 42.059 -0.384 0.000 0.961 238 L HN 0.000 nan 8.230 nan 0.000 0.502