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 1bo6_1_B DATA FIRST_RESID 7 DATA SEQUENCE EYYEVFGEFR GVLMDKRFTK YWEDVEMFLA RPDDLVIATY PKSGTTWISE DATA SEQUENCE VVYMIYKEXX XXXXKEDAIF NRIPYLECRN EDLINGIKQL KEKESPRIVK DATA SEQUENCE THLPPKLLPA SFWEKNCKMI YLCRNAKDVA VSYYYFLLMI TSYPNPKSFS DATA SEQUENCE EFVEKFMQGQ VPYGSWYDHV KAWWEKSKNS RVLFMFYEDM KEDIRREVVK DATA SEQUENCE LIEFLERKPS AELVDRIIQH TSFQEMKNNP STNYTMMPEE MMNQKVSPFM DATA SEQUENCE RKGIIGDWKN HFPEALRERF DEHYKQQMKD CTVKFRME 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.616 176.600 0.027 0.000 1.382 7 E CA 0.000 56.427 56.400 0.045 0.000 0.976 7 E CB 0.000 29.735 29.700 0.058 0.000 0.812 8 Y N 2.276 122.541 120.300 -0.057 0.000 2.053 8 Y HA -0.245 4.313 4.550 0.014 0.000 0.277 8 Y C 1.449 177.231 175.900 -0.197 0.000 1.159 8 Y CA 2.193 60.210 58.100 -0.138 0.000 1.125 8 Y CB 0.026 38.338 38.460 -0.247 0.000 0.969 8 Y HN 0.601 nan 8.280 nan 0.000 0.492 9 Y N 0.273 120.695 120.300 0.204 0.000 2.502 9 Y HA 0.040 4.599 4.550 0.014 0.000 0.295 9 Y C 1.930 177.829 175.900 -0.002 0.000 1.193 9 Y CA 0.405 58.568 58.100 0.105 0.000 1.295 9 Y CB -0.248 38.306 38.460 0.157 0.000 1.059 9 Y HN 0.296 nan 8.280 nan 0.000 0.514 10 E N -0.989 119.231 120.200 0.033 0.000 2.166 10 E HA -0.048 4.310 4.350 0.014 0.000 0.192 10 E C 1.905 178.417 176.600 -0.147 0.000 0.967 10 E CA 0.693 57.079 56.400 -0.023 0.000 0.840 10 E CB 0.212 29.898 29.700 -0.024 0.000 0.795 10 E HN 0.235 nan 8.360 nan 0.000 0.470 11 V N 0.684 120.404 119.914 -0.324 0.000 2.446 11 V HA -0.050 4.078 4.120 0.014 0.000 0.244 11 V C 0.497 176.123 176.094 -0.779 0.000 1.039 11 V CA 1.053 62.980 62.300 -0.622 0.000 1.045 11 V CB -0.163 31.081 31.823 -0.965 0.000 0.681 11 V HN 0.026 nan 8.190 nan 0.000 0.459 12 F N 0.039 119.805 119.950 -0.306 0.000 2.469 12 F HA 0.772 5.308 4.527 0.014 0.000 0.332 12 F C 0.545 176.322 175.800 -0.037 0.000 1.103 12 F CA -0.961 56.873 58.000 -0.276 0.000 0.979 12 F CB 1.484 40.173 39.000 -0.518 0.000 1.137 12 F HN -0.017 nan 8.300 nan 0.000 0.463 13 G N 1.232 110.142 108.800 0.184 0.000 2.638 13 G HA2 0.469 4.437 3.960 0.014 0.000 0.302 13 G HA3 0.469 4.437 3.960 0.014 0.000 0.302 13 G C -1.693 173.302 174.900 0.159 0.000 1.365 13 G CA -0.752 44.451 45.100 0.172 0.000 0.987 13 G HN 0.496 nan 8.290 nan 0.000 0.495 14 E N 0.482 120.765 120.200 0.138 0.000 2.351 14 E HA 0.364 4.722 4.350 0.014 0.000 0.266 14 E C -1.274 175.397 176.600 0.119 0.000 1.031 14 E CA -0.135 56.330 56.400 0.107 0.000 0.911 14 E CB 0.436 30.168 29.700 0.054 0.000 0.986 14 E HN 0.262 nan 8.360 nan 0.000 0.446 15 F N 5.063 124.973 119.950 -0.066 0.000 2.434 15 F HA 0.387 4.922 4.527 0.014 0.000 0.355 15 F C -0.162 175.546 175.800 -0.153 0.000 1.115 15 F CA -0.700 57.217 58.000 -0.139 0.000 1.010 15 F CB 0.529 39.393 39.000 -0.226 0.000 1.234 15 F HN 0.581 nan 8.300 nan 0.000 0.439 16 R N 4.291 124.411 120.500 -0.634 0.000 3.333 16 R HA -0.200 4.148 4.340 0.014 0.000 0.256 16 R C 1.035 177.219 176.300 -0.194 0.000 1.010 16 R CA 0.854 56.663 56.100 -0.485 0.000 0.680 16 R CB -1.681 28.207 30.300 -0.686 0.000 1.102 16 R HN 1.402 nan 8.270 nan 0.000 0.440 17 G N -1.673 107.059 108.800 -0.113 0.000 2.184 17 G HA2 -0.331 3.638 3.960 0.014 0.000 0.264 17 G HA3 -0.331 3.638 3.960 0.014 0.000 0.264 17 G C 0.072 174.990 174.900 0.030 0.000 0.975 17 G CA 0.192 45.274 45.100 -0.031 0.000 0.642 17 G HN 0.345 nan 8.290 nan 0.000 0.536 18 V N 1.210 121.154 119.914 0.052 0.000 2.407 18 V HA 0.615 4.744 4.120 0.014 0.000 0.291 18 V C 0.435 176.596 176.094 0.112 0.000 1.018 18 V CA -0.939 61.430 62.300 0.115 0.000 0.842 18 V CB 1.666 33.591 31.823 0.170 0.000 0.996 18 V HN 0.434 nan 8.190 nan 0.000 0.426 19 L N 6.641 127.923 121.223 0.098 0.000 2.513 19 L HA 0.321 4.670 4.340 0.014 0.000 0.272 19 L C -0.109 176.762 176.870 0.002 0.000 1.187 19 L CA 1.403 56.289 54.840 0.077 0.000 0.895 19 L CB 0.043 42.142 42.059 0.066 0.000 1.147 19 L HN 0.570 nan 8.230 nan 0.000 0.483 20 M N 3.317 122.931 119.600 0.023 0.000 2.631 20 M HA 0.280 4.769 4.480 0.014 0.000 0.288 20 M C -0.937 175.392 176.300 0.049 0.000 1.260 20 M CA -0.788 54.477 55.300 -0.058 0.000 0.842 20 M CB 1.655 34.208 32.600 -0.079 0.000 1.743 20 M HN 0.495 nan 8.290 nan 0.000 0.461 21 D N 1.978 122.337 120.400 -0.070 0.000 2.358 21 D HA 0.087 4.735 4.640 0.014 0.000 0.258 21 D C 0.649 176.806 176.300 -0.238 0.000 1.223 21 D CA 0.360 54.236 54.000 -0.207 0.000 0.886 21 D CB 0.987 41.352 40.800 -0.726 0.000 1.120 21 D HN 0.444 nan 8.370 nan 0.000 0.482 22 K N 3.077 123.367 120.400 -0.183 0.000 2.286 22 K HA -0.168 4.160 4.320 0.014 0.000 0.203 22 K C 1.717 178.265 176.600 -0.087 0.000 1.045 22 K CA 0.856 57.070 56.287 -0.121 0.000 0.935 22 K CB 0.221 32.654 32.500 -0.111 0.000 0.737 22 K HN 0.410 nan 8.250 nan 0.000 0.460 23 R N -0.297 120.142 120.500 -0.102 0.000 2.189 23 R HA -0.025 4.324 4.340 0.014 0.000 0.218 23 R C 1.572 178.074 176.300 0.336 0.000 1.074 23 R CA 0.740 56.881 56.100 0.068 0.000 0.991 23 R CB 0.002 30.339 30.300 0.061 0.000 0.883 23 R HN 0.112 nan 8.270 nan 0.000 0.457 24 F N -0.211 119.763 119.950 0.040 0.000 2.743 24 F HA 0.066 4.601 4.527 0.014 0.000 0.297 24 F C 2.084 177.952 175.800 0.112 0.000 1.131 24 F CA 0.735 58.783 58.000 0.079 0.000 1.426 24 F CB -0.435 38.616 39.000 0.086 0.000 1.116 24 F HN 0.014 nan 8.300 nan 0.000 0.583 25 T N -3.970 110.659 114.554 0.125 0.000 2.985 25 T HA 0.078 4.437 4.350 0.014 0.000 0.254 25 T C 1.804 176.457 174.700 -0.077 0.000 1.021 25 T CA 0.029 62.052 62.100 -0.128 0.000 0.957 25 T CB 0.136 68.590 68.868 -0.691 0.000 1.047 25 T HN 0.094 nan 8.240 nan 0.000 0.511 26 K N 0.996 121.342 120.400 -0.090 0.000 2.063 26 K HA -0.116 4.213 4.320 0.014 0.000 0.208 26 K C 0.052 176.397 176.600 -0.425 0.000 1.048 26 K CA 1.389 57.487 56.287 -0.315 0.000 0.928 26 K CB -0.185 32.010 32.500 -0.507 0.000 0.713 26 K HN 0.518 nan 8.250 nan 0.000 0.442 27 Y N -0.683 119.685 120.300 0.112 0.000 2.685 27 Y HA 0.116 4.675 4.550 0.014 0.000 0.339 27 Y C 0.614 176.582 175.900 0.113 0.000 0.961 27 Y CA -1.085 57.074 58.100 0.099 0.000 1.330 27 Y CB -0.340 38.153 38.460 0.054 0.000 1.269 27 Y HN 0.219 nan 8.280 nan 0.000 0.566 28 W N 1.504 122.832 121.300 0.047 0.000 2.331 28 W HA -0.235 4.433 4.660 0.014 0.000 0.291 28 W C 0.555 177.152 176.519 0.131 0.000 1.214 28 W CA 2.184 59.555 57.345 0.043 0.000 1.228 28 W CB 0.267 29.712 29.460 -0.024 0.000 1.135 28 W HN 0.410 nan 8.180 nan 0.000 0.537 29 E N 0.404 120.700 120.200 0.160 0.000 2.209 29 E HA -0.235 4.124 4.350 0.014 0.000 0.196 29 E C 1.392 177.979 176.600 -0.022 0.000 0.993 29 E CA 1.814 58.265 56.400 0.085 0.000 0.819 29 E CB -0.715 29.067 29.700 0.137 0.000 0.745 29 E HN 0.178 nan 8.360 nan 0.000 0.477 30 D N -0.392 119.993 120.400 -0.025 0.000 2.183 30 D HA -0.071 4.577 4.640 0.014 0.000 0.203 30 D C 1.829 178.075 176.300 -0.091 0.000 0.969 30 D CA 0.651 54.634 54.000 -0.029 0.000 0.842 30 D CB -0.020 40.782 40.800 0.002 0.000 0.957 30 D HN 0.089 nan 8.370 nan 0.000 0.484 31 V N 0.759 120.473 119.914 -0.333 0.000 2.346 31 V HA -0.118 4.011 4.120 0.014 0.000 0.244 31 V C 2.373 178.252 176.094 -0.359 0.000 1.037 31 V CA 1.150 63.164 62.300 -0.475 0.000 1.029 31 V CB -0.334 30.839 31.823 -1.083 0.000 0.663 31 V HN 0.119 nan 8.190 nan 0.000 0.454 32 E N 0.117 120.014 120.200 -0.505 0.000 2.070 32 E HA -0.232 4.126 4.350 0.014 0.000 0.197 32 E C 1.932 178.531 176.600 -0.002 0.000 1.004 32 E CA 1.666 57.983 56.400 -0.139 0.000 0.805 32 E CB -0.149 29.560 29.700 0.014 0.000 0.744 32 E HN 0.522 nan 8.360 nan 0.000 0.451 33 M N 0.323 119.915 119.600 -0.013 0.000 2.568 33 M HA 0.079 4.568 4.480 0.014 0.000 0.226 33 M C 0.254 176.536 176.300 -0.030 0.000 1.148 33 M CA -0.352 54.945 55.300 -0.005 0.000 1.007 33 M CB -0.030 32.567 32.600 -0.005 0.000 1.651 33 M HN -0.038 nan 8.290 nan 0.000 0.488 34 F N 2.266 122.124 119.950 -0.152 0.000 2.629 34 F HA 0.080 4.616 4.527 0.014 0.000 0.377 34 F C -0.148 175.515 175.800 -0.228 0.000 1.101 34 F CA -0.287 57.603 58.000 -0.182 0.000 1.301 34 F CB 0.436 39.315 39.000 -0.201 0.000 1.062 34 F HN 0.018 nan 8.300 nan 0.000 0.583 35 L N 7.346 127.947 121.223 -1.037 0.000 2.255 35 L HA 0.606 4.955 4.340 0.014 0.000 0.289 35 L C -0.264 176.049 176.870 -0.929 0.000 1.046 35 L CA -0.158 54.234 54.840 -0.747 0.000 0.816 35 L CB 0.199 41.962 42.059 -0.493 0.000 1.197 35 L HN 0.736 nan 8.230 nan 0.000 0.427 36 A N 5.975 128.441 122.820 -0.589 0.000 2.271 36 A HA 0.782 5.110 4.320 0.014 0.000 0.288 36 A C -0.144 177.331 177.584 -0.181 0.000 1.094 36 A CA -0.563 51.226 52.037 -0.414 0.000 0.828 36 A CB 0.548 19.203 19.000 -0.575 0.000 1.091 36 A HN 0.780 nan 8.150 nan 0.000 0.493 37 R N 0.891 121.376 120.500 -0.025 0.000 2.637 37 R HA 0.373 4.721 4.340 0.014 0.000 0.291 37 R C -2.136 174.204 176.300 0.068 0.000 0.963 37 R CA -1.819 54.286 56.100 0.009 0.000 0.901 37 R CB 1.251 31.568 30.300 0.029 0.000 1.160 37 R HN 0.389 nan 8.270 nan 0.000 0.457 38 P HA -0.245 nan 4.420 nan 0.000 0.218 38 P C 0.385 177.736 177.300 0.085 0.000 1.154 38 P CA 1.533 64.672 63.100 0.064 0.000 0.872 38 P CB 0.126 31.848 31.700 0.038 0.000 0.790 39 D N -2.201 118.248 120.400 0.081 0.000 2.325 39 D HA -0.003 4.646 4.640 0.014 0.000 0.234 39 D C -0.190 176.194 176.300 0.140 0.000 1.122 39 D CA -0.020 54.034 54.000 0.091 0.000 0.850 39 D CB -0.880 39.960 40.800 0.066 0.000 0.921 39 D HN 0.064 nan 8.370 nan 0.000 0.513 40 D N 0.840 121.348 120.400 0.179 0.000 2.382 40 D HA 0.229 4.878 4.640 0.014 0.000 0.245 40 D C -0.309 176.099 176.300 0.181 0.000 1.120 40 D CA -0.324 53.814 54.000 0.230 0.000 0.890 40 D CB 1.484 42.530 40.800 0.409 0.000 1.201 40 D HN 0.143 nan 8.370 nan 0.000 0.433 41 L N 3.176 124.476 121.223 0.128 0.000 2.319 41 L HA 0.340 4.689 4.340 0.014 0.000 0.281 41 L C -1.164 175.675 176.870 -0.051 0.000 1.005 41 L CA -0.641 54.248 54.840 0.081 0.000 0.828 41 L CB 1.614 43.764 42.059 0.152 0.000 1.227 41 L HN 0.068 nan 8.230 nan 0.000 0.415 42 V N 6.714 126.539 119.914 -0.148 0.000 2.432 42 V HA 0.381 4.509 4.120 0.014 0.000 0.275 42 V C 0.307 176.278 176.094 -0.205 0.000 1.043 42 V CA -0.261 61.854 62.300 -0.308 0.000 0.925 42 V CB 1.267 32.759 31.823 -0.552 0.000 0.985 42 V HN 0.590 nan 8.190 nan 0.000 0.466 43 I N 4.785 125.222 120.570 -0.221 0.000 2.371 43 I HA 0.595 4.773 4.170 0.014 0.000 0.282 43 I C 0.307 176.251 176.117 -0.287 0.000 1.031 43 I CA -0.237 60.930 61.300 -0.221 0.000 1.180 43 I CB 1.305 39.202 38.000 -0.172 0.000 1.336 43 I HN 0.685 nan 8.210 nan 0.000 0.467 44 A N 4.849 127.443 122.820 -0.377 0.000 2.330 44 A HA 0.910 5.239 4.320 0.014 0.000 0.327 44 A C -0.068 177.224 177.584 -0.487 0.000 1.155 44 A CA -0.377 51.415 52.037 -0.409 0.000 0.803 44 A CB 1.355 19.953 19.000 -0.670 0.000 1.208 44 A HN 0.681 nan 8.150 nan 0.000 0.477 45 T N -1.073 113.326 114.554 -0.258 0.000 2.821 45 T HA 0.536 4.895 4.350 0.014 0.000 0.306 45 T C -1.041 173.642 174.700 -0.028 0.000 1.313 45 T CA -0.504 61.410 62.100 -0.310 0.000 1.012 45 T CB 0.791 69.522 68.868 -0.228 0.000 1.298 45 T HN 0.757 nan 8.240 nan 0.000 0.502 46 Y N 2.313 122.443 120.300 -0.283 0.000 2.299 46 Y HA 0.511 5.069 4.550 0.014 0.000 0.326 46 Y C -2.435 173.252 175.900 -0.354 0.000 1.164 46 Y CA -2.001 55.831 58.100 -0.447 0.000 1.234 46 Y CB 1.030 39.322 38.460 -0.281 0.000 1.219 46 Y HN 0.485 nan 8.280 nan 0.000 0.497 47 P HA -0.101 nan 4.420 nan 0.000 0.263 47 P C -0.896 176.215 177.300 -0.316 0.000 1.175 47 P CA 0.793 63.314 63.100 -0.965 0.000 0.761 47 P CB 0.295 31.373 31.700 -1.037 0.000 0.794 48 K N 0.093 120.261 120.400 -0.388 0.000 3.192 48 K HA -0.117 4.212 4.320 0.014 0.000 0.278 48 K C 0.263 176.819 176.600 -0.073 0.000 1.164 48 K CA 0.721 56.880 56.287 -0.212 0.000 0.816 48 K CB -2.976 29.441 32.500 -0.139 0.000 1.256 48 K HN 0.430 nan 8.250 nan 0.000 0.497 49 S N -0.740 114.936 115.700 -0.040 0.000 2.540 49 S HA 0.348 4.827 4.470 0.014 0.000 0.218 49 S C 1.174 175.799 174.600 0.041 0.000 0.977 49 S CA 0.312 58.508 58.200 -0.006 0.000 0.918 49 S CB 1.085 64.315 63.200 0.050 0.000 0.806 49 S HN 0.786 nan 8.310 nan 0.000 0.496 50 G N 1.492 110.350 108.800 0.097 0.000 2.151 50 G HA2 -0.228 3.740 3.960 0.014 0.000 0.156 50 G HA3 -0.228 3.740 3.960 0.014 0.000 0.156 50 G C 0.613 175.673 174.900 0.267 0.000 1.017 50 G CA 0.214 45.528 45.100 0.357 0.000 0.686 50 G HN 0.394 nan 8.290 nan 0.000 0.503 51 T N 0.506 115.139 114.554 0.133 0.000 2.699 51 T HA -0.170 4.188 4.350 0.014 0.000 0.268 51 T C 2.516 177.307 174.700 0.151 0.000 1.036 51 T CA 2.367 64.513 62.100 0.077 0.000 1.147 51 T CB -0.469 68.423 68.868 0.040 0.000 0.862 51 T HN 0.465 nan 8.240 nan 0.000 0.446 52 T N 0.600 115.313 114.554 0.265 0.000 2.746 52 T HA -0.120 4.239 4.350 0.014 0.000 0.267 52 T C 1.464 176.362 174.700 0.331 0.000 1.039 52 T CA 1.059 63.344 62.100 0.308 0.000 1.142 52 T CB -0.373 68.773 68.868 0.464 0.000 0.866 52 T HN 0.463 nan 8.240 nan 0.000 0.444 53 W N 1.771 123.166 121.300 0.158 0.000 2.353 53 W HA 0.036 4.703 4.660 0.011 0.000 0.319 53 W C 2.015 178.586 176.519 0.086 0.000 1.207 53 W CA 0.059 57.482 57.345 0.130 0.000 1.291 53 W CB -1.129 28.428 29.460 0.163 0.000 1.159 53 W HN 0.231 nan 8.180 nan 0.000 0.478 54 I N 0.331 120.999 120.570 0.163 0.000 2.614 54 I HA -0.263 3.915 4.170 0.014 0.000 0.258 54 I C 2.308 178.448 176.117 0.038 0.000 1.189 54 I CA 1.458 62.738 61.300 -0.034 0.000 1.462 54 I CB -0.329 37.593 38.000 -0.131 0.000 1.092 54 I HN -0.188 nan 8.210 nan 0.000 0.442 55 S N 0.391 116.138 115.700 0.080 0.000 2.355 55 S HA -0.206 4.273 4.470 0.014 0.000 0.222 55 S C 1.828 176.495 174.600 0.111 0.000 1.031 55 S CA 1.478 59.712 58.200 0.056 0.000 0.993 55 S CB -0.203 63.020 63.200 0.039 0.000 0.859 55 S HN 0.466 nan 8.310 nan 0.000 0.453 56 E N 1.301 121.597 120.200 0.160 0.000 2.106 56 E HA -0.076 4.283 4.350 0.014 0.000 0.192 56 E C 1.863 178.615 176.600 0.253 0.000 0.984 56 E CA 0.904 57.427 56.400 0.205 0.000 0.806 56 E CB -0.385 29.442 29.700 0.211 0.000 0.750 56 E HN 0.234 nan 8.360 nan 0.000 0.458 57 V N -0.295 119.748 119.914 0.216 0.000 2.261 57 V HA -0.249 3.880 4.120 0.014 0.000 0.246 57 V C 2.377 178.567 176.094 0.159 0.000 1.047 57 V CA 1.673 64.078 62.300 0.175 0.000 1.015 57 V CB -0.467 31.404 31.823 0.080 0.000 0.642 57 V HN 0.190 nan 8.190 nan 0.000 0.446 58 V N -1.044 118.952 119.914 0.136 0.000 2.407 58 V HA -0.297 3.832 4.120 0.014 0.000 0.248 58 V C 2.184 178.380 176.094 0.171 0.000 1.055 58 V CA 2.385 64.777 62.300 0.153 0.000 1.049 58 V CB -0.827 31.044 31.823 0.080 0.000 0.662 58 V HN 0.654 nan 8.190 nan 0.000 0.455 59 Y N 0.095 120.401 120.300 0.011 0.000 2.181 59 Y HA -0.235 4.323 4.550 0.014 0.000 0.288 59 Y C 2.528 178.484 175.900 0.093 0.000 1.146 59 Y CA 1.808 59.901 58.100 -0.012 0.000 1.164 59 Y CB -0.184 38.259 38.460 -0.028 0.000 0.982 59 Y HN 0.123 nan 8.280 nan 0.000 0.515 60 M N -0.595 119.122 119.600 0.196 0.000 2.149 60 M HA -0.242 4.247 4.480 0.014 0.000 0.261 60 M C 2.098 178.430 176.300 0.053 0.000 1.064 60 M CA 1.786 57.151 55.300 0.108 0.000 1.102 60 M CB -0.501 32.192 32.600 0.154 0.000 1.369 60 M HN 0.339 nan 8.290 nan 0.000 0.408 61 I N -1.237 119.400 120.570 0.112 0.000 2.252 61 I HA -0.297 3.881 4.170 0.014 0.000 0.245 61 I C 2.193 178.344 176.117 0.057 0.000 1.102 61 I CA 1.362 62.718 61.300 0.093 0.000 1.385 61 I CB -0.490 37.593 38.000 0.138 0.000 1.064 61 I HN 0.158 nan 8.210 nan 0.000 0.414 62 Y N 1.287 121.513 120.300 -0.124 0.000 2.224 62 Y HA -0.158 4.400 4.550 0.013 0.000 0.289 62 Y C 2.208 177.982 175.900 -0.210 0.000 1.146 62 Y CA 1.206 59.204 58.100 -0.170 0.000 1.182 62 Y CB -0.199 38.122 38.460 -0.232 0.000 0.983 62 Y HN -0.008 nan 8.280 nan 0.000 0.524 63 K N 0.654 120.979 120.400 -0.126 0.000 2.458 63 K HA 0.012 4.340 4.320 0.014 0.000 0.194 63 K C 0.109 176.660 176.600 -0.083 0.000 1.024 63 K CA 0.296 56.490 56.287 -0.154 0.000 1.108 63 K CB -0.158 32.195 32.500 -0.244 0.000 0.846 63 K HN 0.228 nan 8.250 nan 0.000 0.518 72 E N 1.122 121.279 120.200 -0.071 0.000 2.151 72 E HA 0.313 4.672 4.350 0.014 0.000 0.275 72 E C -0.342 176.163 176.600 -0.158 0.000 0.936 72 E CA -0.723 55.623 56.400 -0.090 0.000 0.777 72 E CB 1.185 30.844 29.700 -0.067 0.000 1.108 72 E HN 0.090 nan 8.360 nan 0.000 0.401 73 D N 2.732 123.031 120.400 -0.167 0.000 2.703 73 D HA -0.073 4.575 4.640 0.014 0.000 0.225 73 D C -0.220 175.852 176.300 -0.379 0.000 1.119 73 D CA 0.601 54.458 54.000 -0.239 0.000 0.845 73 D CB 0.635 41.315 40.800 -0.199 0.000 1.182 73 D HN 0.655 nan 8.370 nan 0.000 0.493 74 A N 4.106 126.595 122.820 -0.551 0.000 2.555 74 A HA -0.026 4.303 4.320 0.014 0.000 0.233 74 A C 1.846 178.914 177.584 -0.860 0.000 1.060 74 A CA -0.094 51.403 52.037 -0.900 0.000 0.759 74 A CB 0.039 17.994 19.000 -1.742 0.000 0.995 74 A HN 0.791 nan 8.150 nan 0.000 0.506 75 I N 1.296 121.423 120.570 -0.738 0.000 2.361 75 I HA -0.231 3.947 4.170 0.014 0.000 0.251 75 I C 1.708 177.608 176.117 -0.361 0.000 1.133 75 I CA 1.791 62.795 61.300 -0.493 0.000 1.413 75 I CB -0.170 37.634 38.000 -0.326 0.000 1.073 75 I HN 0.828 nan 8.210 nan 0.000 0.424 76 F N -0.255 119.538 119.950 -0.261 0.000 2.699 76 F HA 0.060 4.595 4.527 0.014 0.000 0.298 76 F C 1.654 177.404 175.800 -0.083 0.000 1.154 76 F CA 0.332 58.262 58.000 -0.117 0.000 1.457 76 F CB -1.096 37.867 39.000 -0.062 0.000 1.106 76 F HN 0.041 nan 8.300 nan 0.000 0.585 77 N N 0.729 119.291 118.700 -0.231 0.000 2.482 77 N HA 0.088 4.836 4.740 0.014 0.000 0.179 77 N C 1.777 177.215 175.510 -0.120 0.000 1.039 77 N CA 0.446 53.427 53.050 -0.116 0.000 0.884 77 N CB -0.187 38.172 38.487 -0.214 0.000 1.113 77 N HN 0.273 nan 8.380 nan 0.000 0.440 78 R N 0.224 120.588 120.500 -0.226 0.000 2.092 78 R HA 0.163 4.511 4.340 0.014 0.000 0.231 78 R C 0.117 176.355 176.300 -0.103 0.000 1.119 78 R CA 0.860 56.834 56.100 -0.210 0.000 0.970 78 R CB 0.182 30.171 30.300 -0.518 0.000 0.864 78 R HN 0.134 nan 8.270 nan 0.000 0.440 79 I N 1.769 122.276 120.570 -0.106 0.000 2.537 79 I HA 0.239 4.417 4.170 0.014 0.000 0.276 79 I C -2.483 173.638 176.117 0.006 0.000 1.063 79 I CA -2.485 58.788 61.300 -0.044 0.000 1.144 79 I CB 1.925 39.886 38.000 -0.066 0.000 1.252 79 I HN -0.254 nan 8.210 nan 0.000 0.480 80 P HA -0.133 nan 4.420 nan 0.000 0.265 80 P C -0.783 176.574 177.300 0.094 0.000 1.193 80 P CA 0.073 63.216 63.100 0.072 0.000 0.765 80 P CB 0.224 31.955 31.700 0.051 0.000 0.823 81 Y N 5.347 125.621 120.300 -0.043 0.000 2.627 81 Y HA 0.093 4.652 4.550 0.015 0.000 0.347 81 Y C 1.169 176.980 175.900 -0.149 0.000 1.099 81 Y CA -1.194 56.846 58.100 -0.099 0.000 1.408 81 Y CB -0.957 37.467 38.460 -0.060 0.000 1.247 81 Y HN 0.268 nan 8.280 nan 0.000 0.506 82 L N 3.768 125.029 121.223 0.064 0.000 2.107 82 L HA -0.339 4.010 4.340 0.014 0.000 0.242 82 L C 2.282 179.012 176.870 -0.233 0.000 1.115 82 L CA 2.859 57.620 54.840 -0.132 0.000 0.842 82 L CB -0.499 41.478 42.059 -0.137 0.000 0.941 82 L HN 0.705 nan 8.230 nan 0.000 0.448 83 E N -0.728 119.336 120.200 -0.226 0.000 2.502 83 E HA -0.044 4.314 4.350 0.014 0.000 0.194 83 E C 0.839 176.959 176.600 -0.801 0.000 1.062 83 E CA 0.316 56.521 56.400 -0.324 0.000 0.867 83 E CB -1.219 28.480 29.700 -0.003 0.000 0.888 83 E HN 0.479 nan 8.360 nan 0.000 0.510 84 C N 2.105 120.696 119.300 -1.182 0.000 2.648 84 C HA 0.418 4.886 4.460 0.014 0.000 0.419 84 C C 0.263 174.821 174.990 -0.720 0.000 1.352 84 C CA -0.122 57.987 59.018 -1.515 0.000 1.816 84 C CB -0.912 26.044 27.740 -1.307 0.000 2.598 84 C HN 0.504 nan 8.230 nan 0.000 0.598 85 R N 4.162 124.371 120.500 -0.485 0.000 2.536 85 R HA 0.376 4.725 4.340 0.014 0.000 0.269 85 R C -1.301 175.118 176.300 0.199 0.000 1.113 85 R CA -0.103 55.969 56.100 -0.047 0.000 0.948 85 R CB 0.526 30.846 30.300 0.033 0.000 1.237 85 R HN 0.715 nan 8.270 nan 0.000 0.441 86 N N 3.541 122.311 118.700 0.117 0.000 2.750 86 N HA 0.226 4.975 4.740 0.014 0.000 0.253 86 N C -0.786 174.774 175.510 0.085 0.000 1.408 86 N CA -0.009 53.119 53.050 0.129 0.000 0.780 86 N CB 0.371 38.910 38.487 0.088 0.000 1.191 86 N HN 0.738 nan 8.380 nan 0.000 0.511 87 E N 0.107 120.385 120.200 0.131 0.000 3.213 87 E HA -0.263 4.096 4.350 0.014 0.000 0.374 87 E C -0.301 176.277 176.600 -0.037 0.000 1.500 87 E CA 1.374 57.824 56.400 0.084 0.000 1.497 87 E CB -0.762 28.990 29.700 0.086 0.000 1.692 87 E HN 0.505 nan 8.360 nan 0.000 0.494 88 D N 0.231 120.613 120.400 -0.030 0.000 2.369 88 D HA 0.129 4.777 4.640 0.014 0.000 0.211 88 D C 1.778 178.060 176.300 -0.030 0.000 1.077 88 D CA 0.115 54.084 54.000 -0.051 0.000 0.842 88 D CB 0.120 40.894 40.800 -0.044 0.000 0.947 88 D HN 0.106 nan 8.370 nan 0.000 0.509 89 L N -0.036 121.178 121.223 -0.014 0.000 2.102 89 L HA 0.235 4.584 4.340 0.014 0.000 0.202 89 L C 0.311 177.172 176.870 -0.015 0.000 1.076 89 L CA 1.169 56.002 54.840 -0.011 0.000 0.761 89 L CB 0.319 42.374 42.059 -0.006 0.000 0.921 89 L HN -0.204 nan 8.230 nan 0.000 0.444 90 I N 0.280 120.841 120.570 -0.016 0.000 2.436 90 I HA 0.276 4.455 4.170 0.014 0.000 0.289 90 I C -0.770 175.319 176.117 -0.047 0.000 1.010 90 I CA -0.284 60.999 61.300 -0.029 0.000 1.098 90 I CB 1.536 39.517 38.000 -0.032 0.000 1.266 90 I HN 0.122 nan 8.210 nan 0.000 0.434 91 N N 3.337 122.004 118.700 -0.055 0.000 2.664 91 N HA 0.261 5.009 4.740 0.014 0.000 0.268 91 N C 0.749 176.218 175.510 -0.067 0.000 1.222 91 N CA -0.209 52.796 53.050 -0.075 0.000 0.805 91 N CB 1.352 39.797 38.487 -0.069 0.000 1.399 91 N HN 0.756 nan 8.380 nan 0.000 0.547 92 G N 2.766 111.498 108.800 -0.114 0.000 2.422 92 G HA2 -0.175 3.794 3.960 0.014 0.000 0.218 92 G HA3 -0.175 3.794 3.960 0.014 0.000 0.218 92 G C 1.348 176.220 174.900 -0.047 0.000 1.146 92 G CA 0.620 45.669 45.100 -0.084 0.000 0.769 92 G HN 0.547 nan 8.290 nan 0.000 0.547 93 I N 1.031 121.566 120.570 -0.058 0.000 2.226 93 I HA -0.133 4.045 4.170 0.014 0.000 0.245 93 I C 2.568 178.743 176.117 0.097 0.000 1.100 93 I CA 1.522 62.847 61.300 0.042 0.000 1.374 93 I CB -0.831 37.202 38.000 0.054 0.000 1.057 93 I HN 0.184 nan 8.210 nan 0.000 0.413 94 K N 1.279 121.697 120.400 0.030 0.000 2.063 94 K HA -0.204 4.125 4.320 0.014 0.000 0.208 94 K C 2.156 178.779 176.600 0.038 0.000 1.048 94 K CA 1.512 57.812 56.287 0.022 0.000 0.928 94 K CB -0.172 32.322 32.500 -0.011 0.000 0.713 94 K HN 0.314 nan 8.250 nan 0.000 0.442 95 Q N -0.146 119.676 119.800 0.036 0.000 2.084 95 Q HA -0.123 4.225 4.340 0.014 0.000 0.202 95 Q C 2.151 178.194 176.000 0.071 0.000 0.978 95 Q CA 1.722 57.552 55.803 0.045 0.000 0.844 95 Q CB -0.114 28.650 28.738 0.044 0.000 0.898 95 Q HN 0.324 nan 8.270 nan 0.000 0.426 96 L N 0.370 121.657 121.223 0.106 0.000 2.141 96 L HA -0.185 4.163 4.340 0.014 0.000 0.209 96 L C 2.185 179.157 176.870 0.171 0.000 1.094 96 L CA 1.104 56.048 54.840 0.174 0.000 0.763 96 L CB -0.201 42.020 42.059 0.270 0.000 0.908 96 L HN 0.112 nan 8.230 nan 0.000 0.437 97 K N 0.073 120.558 120.400 0.142 0.000 2.148 97 K HA -0.160 4.168 4.320 0.014 0.000 0.204 97 K C 1.545 178.166 176.600 0.035 0.000 1.050 97 K CA 1.201 57.523 56.287 0.060 0.000 0.942 97 K CB 0.029 32.547 32.500 0.030 0.000 0.724 97 K HN 0.340 nan 8.250 nan 0.000 0.446 98 E N 0.327 120.553 120.200 0.042 0.000 2.474 98 E HA -0.001 4.357 4.350 0.014 0.000 0.195 98 E C -0.241 176.380 176.600 0.036 0.000 1.039 98 E CA -0.068 56.349 56.400 0.029 0.000 0.881 98 E CB 0.484 30.197 29.700 0.022 0.000 0.970 98 E HN -0.095 nan 8.360 nan 0.000 0.486 99 K N 2.968 123.401 120.400 0.054 0.000 2.276 99 K HA 0.010 4.338 4.320 0.014 0.000 0.283 99 K C -0.170 176.463 176.600 0.056 0.000 1.044 99 K CA -0.339 55.983 56.287 0.058 0.000 0.944 99 K CB 0.494 33.039 32.500 0.077 0.000 1.012 99 K HN -0.049 nan 8.250 nan 0.000 0.472 100 E N 2.277 122.506 120.200 0.050 0.000 2.373 100 E HA 0.134 4.492 4.350 0.014 0.000 0.263 100 E C -0.597 176.040 176.600 0.062 0.000 1.073 100 E CA -0.374 56.054 56.400 0.046 0.000 0.894 100 E CB 0.744 30.467 29.700 0.037 0.000 1.008 100 E HN 0.384 nan 8.360 nan 0.000 0.420 101 S N 2.262 117.997 115.700 0.058 0.000 2.592 101 S HA 0.266 4.744 4.470 0.014 0.000 0.271 101 S C -1.903 172.745 174.600 0.081 0.000 1.326 101 S CA -0.916 57.329 58.200 0.076 0.000 1.024 101 S CB 0.343 63.580 63.200 0.061 0.000 0.921 101 S HN 0.491 nan 8.310 nan 0.000 0.527 102 P HA 0.287 nan 4.420 nan 0.000 0.282 102 P C -0.971 176.426 177.300 0.162 0.000 1.262 102 P CA -0.431 62.770 63.100 0.169 0.000 0.773 102 P CB 0.510 32.362 31.700 0.254 0.000 0.879 103 R N 2.803 123.385 120.500 0.136 0.000 2.357 103 R HA 0.532 4.881 4.340 0.014 0.000 0.296 103 R C 0.119 176.454 176.300 0.057 0.000 1.052 103 R CA -0.649 55.514 56.100 0.105 0.000 0.988 103 R CB 0.794 31.181 30.300 0.146 0.000 1.025 103 R HN 0.487 nan 8.270 nan 0.000 0.469 104 I N 2.931 123.488 120.570 -0.020 0.000 2.362 104 I HA 0.233 4.411 4.170 0.014 0.000 0.289 104 I C -0.468 175.622 176.117 -0.045 0.000 0.994 104 I CA -0.950 60.294 61.300 -0.093 0.000 1.158 104 I CB 1.867 39.744 38.000 -0.204 0.000 1.315 104 I HN 0.228 nan 8.210 nan 0.000 0.451 105 V N 6.642 126.518 119.914 -0.064 0.000 2.398 105 V HA 0.347 4.476 4.120 0.014 0.000 0.286 105 V C 0.068 176.073 176.094 -0.148 0.000 1.026 105 V CA -0.800 61.448 62.300 -0.086 0.000 0.868 105 V CB 1.602 33.362 31.823 -0.106 0.000 0.982 105 V HN 0.661 nan 8.190 nan 0.000 0.443 106 K N 2.918 123.243 120.400 -0.124 0.000 2.138 106 K HA 0.729 5.058 4.320 0.014 0.000 0.263 106 K C -0.655 175.824 176.600 -0.202 0.000 0.965 106 K CA -0.160 56.006 56.287 -0.201 0.000 0.868 106 K CB 1.788 34.153 32.500 -0.225 0.000 1.083 106 K HN 0.783 nan 8.250 nan 0.000 0.443 107 T N 1.471 115.840 114.554 -0.308 0.000 2.840 107 T HA 0.289 4.648 4.350 0.014 0.000 0.317 107 T C -0.950 173.562 174.700 -0.313 0.000 1.401 107 T CA -0.630 61.355 62.100 -0.192 0.000 1.028 107 T CB 0.928 69.791 68.868 -0.007 0.000 1.317 107 T HN 0.749 nan 8.240 nan 0.000 0.495 108 H N 2.358 121.405 119.070 -0.038 0.000 2.785 108 H HA 0.410 4.974 4.556 0.014 0.000 0.268 108 H C 0.208 175.615 175.328 0.131 0.000 1.153 108 H CA -0.105 55.758 56.048 -0.308 0.000 1.111 108 H CB 0.268 29.312 29.762 -1.196 0.000 1.633 108 H HN 0.328 nan 8.280 nan 0.000 0.576 109 L N 3.814 125.366 121.223 0.548 0.000 2.426 109 L HA 0.173 4.522 4.340 0.014 0.000 0.271 109 L C -1.808 175.496 176.870 0.724 0.000 1.169 109 L CA -1.636 53.645 54.840 0.735 0.000 0.836 109 L CB 0.534 42.982 42.059 0.648 0.000 1.112 109 L HN -0.048 nan 8.230 nan 0.000 0.465 110 P HA 0.141 nan 4.420 nan 0.000 0.272 110 P C -2.314 175.043 177.300 0.095 0.000 1.240 110 P CA -1.612 61.575 63.100 0.145 0.000 0.791 110 P CB 0.158 31.949 31.700 0.152 0.000 0.978 111 P HA -0.193 nan 4.420 nan 0.000 0.217 111 P C 1.360 178.697 177.300 0.060 0.000 1.148 111 P CA 2.212 65.112 63.100 -0.333 0.000 0.828 111 P CB -0.288 30.953 31.700 -0.764 0.000 0.783 112 K N -0.514 119.897 120.400 0.018 0.000 2.365 112 K HA -0.024 4.305 4.320 0.014 0.000 0.199 112 K C 1.554 178.305 176.600 0.251 0.000 1.045 112 K CA 1.111 57.453 56.287 0.093 0.000 0.962 112 K CB -0.610 31.909 32.500 0.030 0.000 0.759 112 K HN 0.195 nan 8.250 nan 0.000 0.469 113 L N 0.862 122.298 121.223 0.355 0.000 2.638 113 L HA 0.232 4.580 4.340 0.014 0.000 0.232 113 L C 0.455 177.705 176.870 0.633 0.000 1.099 113 L CA -0.636 54.540 54.840 0.560 0.000 0.883 113 L CB 0.295 42.703 42.059 0.581 0.000 1.136 113 L HN 0.153 nan 8.230 nan 0.000 0.492 114 L N 2.161 123.690 121.223 0.511 0.000 2.453 114 L HA 0.208 4.557 4.340 0.014 0.000 0.272 114 L C -2.022 175.095 176.870 0.412 0.000 1.182 114 L CA -1.146 53.957 54.840 0.438 0.000 0.858 114 L CB 0.048 42.316 42.059 0.349 0.000 1.120 114 L HN -0.207 nan 8.230 nan 0.000 0.474 115 P HA -0.034 nan 4.420 nan 0.000 0.260 115 P C -0.051 177.402 177.300 0.256 0.000 1.172 115 P CA 0.515 63.764 63.100 0.249 0.000 0.760 115 P CB 0.628 32.428 31.700 0.168 0.000 0.773 116 A N 3.438 126.424 122.820 0.277 0.000 2.024 116 A HA -0.195 4.134 4.320 0.014 0.000 0.220 116 A C 2.402 180.127 177.584 0.234 0.000 1.164 116 A CA 2.030 54.283 52.037 0.360 0.000 0.643 116 A CB -1.229 17.934 19.000 0.272 0.000 0.806 116 A HN 0.516 nan 8.150 nan 0.000 0.451 117 S N -1.385 114.352 115.700 0.062 0.000 2.400 117 S HA -0.137 4.342 4.470 0.014 0.000 0.232 117 S C 1.602 176.179 174.600 -0.038 0.000 1.025 117 S CA 1.422 59.596 58.200 -0.043 0.000 0.993 117 S CB -0.552 62.531 63.200 -0.195 0.000 0.808 117 S HN 0.490 nan 8.310 nan 0.000 0.478 118 F N 0.368 120.316 119.950 -0.004 0.000 2.134 118 F HA 0.020 4.556 4.527 0.015 0.000 0.299 118 F C 1.929 177.677 175.800 -0.088 0.000 1.097 118 F CA 0.835 58.766 58.000 -0.116 0.000 1.264 118 F CB -1.002 37.806 39.000 -0.320 0.000 1.001 118 F HN 0.339 nan 8.300 nan 0.000 0.479 119 W N 0.015 121.487 121.300 0.287 0.000 2.381 119 W HA -0.121 4.547 4.660 0.013 0.000 0.301 119 W C 2.515 179.107 176.519 0.122 0.000 1.205 119 W CA 0.785 58.232 57.345 0.170 0.000 1.285 119 W CB -0.575 28.951 29.460 0.111 0.000 1.133 119 W HN -0.135 nan 8.180 nan 0.000 0.521 120 E N 1.306 121.701 120.200 0.324 0.000 2.085 120 E HA -0.203 4.155 4.350 0.014 0.000 0.194 120 E C 1.602 178.286 176.600 0.140 0.000 0.994 120 E CA 1.283 57.796 56.400 0.188 0.000 0.801 120 E CB -0.157 29.620 29.700 0.127 0.000 0.743 120 E HN 0.289 nan 8.360 nan 0.000 0.453 121 K N 0.347 120.825 120.400 0.130 0.000 2.444 121 K HA 0.010 4.338 4.320 0.014 0.000 0.193 121 K C 0.430 177.108 176.600 0.131 0.000 1.024 121 K CA 0.060 56.409 56.287 0.103 0.000 1.077 121 K CB -0.296 32.250 32.500 0.077 0.000 0.833 121 K HN 0.230 nan 8.250 nan 0.000 0.517 122 N N 1.089 119.896 118.700 0.179 0.000 2.738 122 N HA -0.177 4.571 4.740 0.014 0.000 0.249 122 N C -0.792 174.821 175.510 0.172 0.000 1.047 122 N CA -0.309 52.855 53.050 0.190 0.000 0.707 122 N CB -1.150 37.422 38.487 0.141 0.000 0.937 122 N HN 0.178 nan 8.380 nan 0.000 0.545 123 C N 1.076 120.488 119.300 0.187 0.000 2.662 123 C HA 0.158 4.627 4.460 0.014 0.000 0.420 123 C C 1.243 176.325 174.990 0.153 0.000 1.314 123 C CA -0.302 58.818 59.018 0.169 0.000 1.963 123 C CB 0.541 28.423 27.740 0.238 0.000 2.686 123 C HN 0.273 nan 8.230 nan 0.000 0.609 124 K N 2.399 122.882 120.400 0.138 0.000 2.382 124 K HA 0.405 4.733 4.320 0.014 0.000 0.275 124 K C -0.272 176.464 176.600 0.228 0.000 1.009 124 K CA 0.678 57.085 56.287 0.200 0.000 0.970 124 K CB 0.404 32.949 32.500 0.075 0.000 0.934 124 K HN 0.617 nan 8.250 nan 0.000 0.479 125 M N 2.981 122.777 119.600 0.327 0.000 2.531 125 M HA 0.457 4.946 4.480 0.014 0.000 0.286 125 M C -0.905 175.464 176.300 0.115 0.000 1.232 125 M CA -0.731 54.669 55.300 0.166 0.000 0.877 125 M CB 2.016 34.703 32.600 0.146 0.000 1.726 125 M HN 0.370 nan 8.290 nan 0.000 0.463 126 I N 1.675 122.221 120.570 -0.041 0.000 2.439 126 I HA 0.352 4.530 4.170 0.014 0.000 0.285 126 I C -1.591 174.372 176.117 -0.256 0.000 1.021 126 I CA -0.648 60.550 61.300 -0.171 0.000 1.091 126 I CB 1.611 39.519 38.000 -0.153 0.000 1.242 126 I HN 0.568 nan 8.210 nan 0.000 0.439 127 Y N 7.537 127.575 120.300 -0.437 0.000 2.341 127 Y HA 0.693 5.251 4.550 0.014 0.000 0.337 127 Y C -1.360 174.138 175.900 -0.671 0.000 1.014 127 Y CA -0.807 56.907 58.100 -0.643 0.000 1.111 127 Y CB 1.529 39.573 38.460 -0.694 0.000 1.194 127 Y HN 0.499 nan 8.280 nan 0.000 0.462 128 L N 7.458 127.955 121.223 -1.211 0.000 2.362 128 L HA 0.746 5.094 4.340 0.014 0.000 0.275 128 L C -0.998 175.294 176.870 -0.964 0.000 0.998 128 L CA -0.470 53.838 54.840 -0.887 0.000 0.820 128 L CB 1.067 42.845 42.059 -0.467 0.000 1.270 128 L HN 0.919 nan 8.230 nan 0.000 0.415 129 C N 2.909 121.827 119.300 -0.635 0.000 2.913 129 C HA 0.936 5.404 4.460 0.014 0.000 0.322 129 C C -0.438 174.692 174.990 0.232 0.000 1.292 129 C CA -1.006 57.910 59.018 -0.170 0.000 1.649 129 C CB 1.933 29.658 27.740 -0.026 0.000 2.139 129 C HN 1.081 nan 8.230 nan 0.000 0.475 130 R N 1.199 122.023 120.500 0.539 0.000 2.774 130 R HA 0.424 4.772 4.340 0.014 0.000 0.272 130 R C -0.852 175.829 176.300 0.635 0.000 1.000 130 R CA -0.326 56.096 56.100 0.537 0.000 0.906 130 R CB 1.441 31.855 30.300 0.190 0.000 1.227 130 R HN 1.048 nan 8.270 nan 0.000 0.468 131 N N 2.251 121.188 118.700 0.396 0.000 2.454 131 N HA -0.061 4.688 4.740 0.014 0.000 0.260 131 N C 0.639 175.999 175.510 -0.250 0.000 1.218 131 N CA 0.682 53.720 53.050 -0.019 0.000 0.904 131 N CB 1.607 40.035 38.487 -0.097 0.000 1.065 131 N HN 0.698 nan 8.380 nan 0.000 0.462 132 A N 4.124 126.544 122.820 -0.668 0.000 1.940 132 A HA -0.252 4.077 4.320 0.014 0.000 0.221 132 A C 2.165 179.384 177.584 -0.607 0.000 1.190 132 A CA 1.566 53.006 52.037 -0.994 0.000 0.647 132 A CB -0.496 17.815 19.000 -1.148 0.000 0.821 132 A HN 0.860 nan 8.150 nan 0.000 0.457 133 K N -1.105 118.934 120.400 -0.601 0.000 2.097 133 K HA -0.126 4.203 4.320 0.014 0.000 0.205 133 K C 1.237 177.707 176.600 -0.217 0.000 1.050 133 K CA 1.368 57.202 56.287 -0.754 0.000 0.938 133 K CB -0.186 31.538 32.500 -1.293 0.000 0.718 133 K HN 0.398 nan 8.250 nan 0.000 0.442 134 D N 0.165 120.490 120.400 -0.126 0.000 2.234 134 D HA -0.064 4.584 4.640 0.014 0.000 0.205 134 D C 1.806 178.097 176.300 -0.015 0.000 0.962 134 D CA 0.450 54.465 54.000 0.026 0.000 0.855 134 D CB 0.168 41.002 40.800 0.056 0.000 0.951 134 D HN -0.111 nan 8.370 nan 0.000 0.500 135 V N 1.101 120.972 119.914 -0.071 0.000 2.323 135 V HA -0.185 3.944 4.120 0.014 0.000 0.244 135 V C 2.491 178.655 176.094 0.116 0.000 1.041 135 V CA 1.691 64.025 62.300 0.056 0.000 1.025 135 V CB -0.652 31.238 31.823 0.111 0.000 0.656 135 V HN 0.171 nan 8.190 nan 0.000 0.451 136 A N -0.254 122.431 122.820 -0.225 0.000 1.940 136 A HA -0.186 4.142 4.320 0.014 0.000 0.219 136 A C 2.385 180.156 177.584 0.312 0.000 1.176 136 A CA 2.250 54.142 52.037 -0.241 0.000 0.631 136 A CB -0.687 17.847 19.000 -0.778 0.000 0.814 136 A HN 0.344 nan 8.150 nan 0.000 0.446 137 V N -0.764 119.303 119.914 0.254 0.000 2.307 137 V HA -0.192 3.937 4.120 0.014 0.000 0.245 137 V C 2.793 179.042 176.094 0.258 0.000 1.045 137 V CA 2.310 64.730 62.300 0.200 0.000 1.024 137 V CB -0.737 31.040 31.823 -0.077 0.000 0.651 137 V HN 0.649 nan 8.190 nan 0.000 0.449 138 S N -1.563 114.261 115.700 0.205 0.000 2.402 138 S HA -0.217 4.262 4.470 0.014 0.000 0.229 138 S C 1.968 176.710 174.600 0.236 0.000 1.021 138 S CA 1.472 59.781 58.200 0.182 0.000 0.974 138 S CB -0.390 62.828 63.200 0.029 0.000 0.800 138 S HN 0.638 nan 8.310 nan 0.000 0.484 139 Y N 0.632 121.044 120.300 0.186 0.000 2.242 139 Y HA -0.078 4.481 4.550 0.014 0.000 0.291 139 Y C 2.052 177.966 175.900 0.022 0.000 1.137 139 Y CA 1.633 59.886 58.100 0.254 0.000 1.181 139 Y CB -0.779 38.015 38.460 0.557 0.000 0.989 139 Y HN 0.500 nan 8.280 nan 0.000 0.527 140 Y N -0.772 119.401 120.300 -0.212 0.000 2.165 140 Y HA -0.339 4.219 4.550 0.014 0.000 0.286 140 Y C 1.757 177.399 175.900 -0.429 0.000 1.155 140 Y CA 2.019 59.620 58.100 -0.831 0.000 1.164 140 Y CB -0.992 37.098 38.460 -0.618 0.000 0.978 140 Y HN 0.159 nan 8.280 nan 0.000 0.513 141 Y N -1.302 118.894 120.300 -0.174 0.000 2.314 141 Y HA -0.154 4.405 4.550 0.014 0.000 0.293 141 Y C 2.268 178.082 175.900 -0.143 0.000 1.129 141 Y CA 1.435 59.406 58.100 -0.215 0.000 1.201 141 Y CB -0.975 37.456 38.460 -0.050 0.000 0.999 141 Y HN 0.298 nan 8.280 nan 0.000 0.541 142 F N -0.154 119.752 119.950 -0.073 0.000 2.134 142 F HA -0.218 4.318 4.527 0.015 0.000 0.299 142 F C 1.821 177.589 175.800 -0.053 0.000 1.097 142 F CA 1.232 59.173 58.000 -0.098 0.000 1.264 142 F CB -0.568 38.307 39.000 -0.207 0.000 1.001 142 F HN -0.037 nan 8.300 nan 0.000 0.479 143 L N 0.249 121.390 121.223 -0.138 0.000 2.083 143 L HA -0.180 4.168 4.340 0.014 0.000 0.209 143 L C 2.319 179.085 176.870 -0.173 0.000 1.083 143 L CA 1.498 56.280 54.840 -0.097 0.000 0.752 143 L CB -1.123 40.938 42.059 0.004 0.000 0.899 143 L HN 0.233 nan 8.230 nan 0.000 0.433 144 L N -1.349 119.708 121.223 -0.278 0.000 2.027 144 L HA -0.231 4.117 4.340 0.014 0.000 0.206 144 L C 2.560 179.339 176.870 -0.150 0.000 1.074 144 L CA 1.700 56.405 54.840 -0.226 0.000 0.745 144 L CB -0.556 41.334 42.059 -0.283 0.000 0.898 144 L HN 0.388 nan 8.230 nan 0.000 0.433 145 M N -0.344 119.165 119.600 -0.151 0.000 2.229 145 M HA -0.088 4.401 4.480 0.014 0.000 0.264 145 M C 0.648 176.824 176.300 -0.207 0.000 1.063 145 M CA 1.466 56.690 55.300 -0.126 0.000 1.114 145 M CB 0.055 32.621 32.600 -0.057 0.000 1.387 145 M HN -0.099 nan 8.290 nan 0.000 0.420 146 I N 3.372 123.722 120.570 -0.368 0.000 2.406 146 I HA -0.019 4.159 4.170 0.014 0.000 0.293 146 I C 1.694 177.629 176.117 -0.304 0.000 1.101 146 I CA 0.324 61.345 61.300 -0.465 0.000 1.334 146 I CB -0.168 37.293 38.000 -0.898 0.000 1.421 146 I HN 0.494 nan 8.210 nan 0.000 0.513 147 T N 2.152 116.574 114.554 -0.220 0.000 2.685 147 T HA -0.219 4.139 4.350 0.014 0.000 0.268 147 T C 1.555 176.179 174.700 -0.126 0.000 1.034 147 T CA 1.830 63.847 62.100 -0.139 0.000 1.149 147 T CB -0.392 68.412 68.868 -0.108 0.000 0.860 147 T HN 0.601 nan 8.240 nan 0.000 0.449 148 S N -0.384 115.200 115.700 -0.193 0.000 2.603 148 S HA 0.152 4.630 4.470 0.014 0.000 0.220 148 S C -0.199 174.410 174.600 0.015 0.000 0.967 148 S CA -0.686 57.437 58.200 -0.129 0.000 0.920 148 S CB -0.517 62.584 63.200 -0.166 0.000 0.773 148 S HN 0.485 nan 8.310 nan 0.000 0.529 149 Y N 2.599 122.823 120.300 -0.127 0.000 2.335 149 Y HA 0.531 5.089 4.550 0.014 0.000 0.339 149 Y C -2.697 173.199 175.900 -0.007 0.000 0.987 149 Y CA -3.874 54.184 58.100 -0.069 0.000 1.140 149 Y CB 0.449 38.913 38.460 0.007 0.000 1.173 149 Y HN 0.065 nan 8.280 nan 0.000 0.486 150 P HA -0.011 nan 4.420 nan 0.000 0.263 150 P C -0.449 176.958 177.300 0.178 0.000 1.195 150 P CA 0.300 63.500 63.100 0.167 0.000 0.762 150 P CB 0.300 32.121 31.700 0.202 0.000 0.799 151 N N 4.473 123.225 118.700 0.087 0.000 2.468 151 N HA 0.111 4.859 4.740 0.014 0.000 0.265 151 N C -2.044 173.505 175.510 0.066 0.000 1.199 151 N CA -1.126 51.943 53.050 0.032 0.000 0.928 151 N CB -0.087 38.392 38.487 -0.013 0.000 1.059 151 N HN 0.338 nan 8.380 nan 0.000 0.467 152 P HA -0.035 nan 4.420 nan 0.000 0.267 152 P C 0.560 177.939 177.300 0.131 0.000 1.200 152 P CA -0.198 62.988 63.100 0.143 0.000 0.772 152 P CB 0.728 32.596 31.700 0.279 0.000 0.855 153 K N 0.540 120.995 120.400 0.093 0.000 2.280 153 K HA -0.022 4.306 4.320 0.014 0.000 0.202 153 K C 0.568 177.227 176.600 0.098 0.000 1.047 153 K CA 1.203 57.535 56.287 0.074 0.000 0.942 153 K CB -0.028 32.496 32.500 0.041 0.000 0.739 153 K HN 0.755 nan 8.250 nan 0.000 0.457 154 S N -2.743 113.037 115.700 0.134 0.000 2.611 154 S HA 0.116 4.595 4.470 0.014 0.000 0.270 154 S C 0.237 174.902 174.600 0.109 0.000 1.131 154 S CA -0.869 57.406 58.200 0.125 0.000 0.826 154 S CB -0.098 63.136 63.200 0.057 0.000 1.095 154 S HN -0.000 nan 8.310 nan 0.000 0.461 155 F N 2.207 122.004 119.950 -0.256 0.000 2.126 155 F HA -0.015 4.521 4.527 0.014 0.000 0.299 155 F C 2.486 178.143 175.800 -0.238 0.000 1.096 155 F CA 2.540 60.211 58.000 -0.549 0.000 1.255 155 F CB -0.717 37.837 39.000 -0.743 0.000 0.997 155 F HN 0.651 nan 8.300 nan 0.000 0.479 156 S N -0.089 115.511 115.700 -0.167 0.000 2.359 156 S HA -0.264 4.215 4.470 0.014 0.000 0.224 156 S C 1.872 176.356 174.600 -0.193 0.000 1.035 156 S CA 1.635 59.709 58.200 -0.211 0.000 1.018 156 S CB -0.438 62.718 63.200 -0.072 0.000 0.876 156 S HN 0.454 nan 8.310 nan 0.000 0.448 157 E N 0.109 120.255 120.200 -0.091 0.000 2.085 157 E HA -0.146 4.213 4.350 0.014 0.000 0.194 157 E C 1.687 178.238 176.600 -0.081 0.000 0.994 157 E CA 1.114 57.475 56.400 -0.064 0.000 0.801 157 E CB -0.214 29.479 29.700 -0.012 0.000 0.743 157 E HN 0.544 nan 8.360 nan 0.000 0.453 158 F N -0.025 119.807 119.950 -0.197 0.000 2.146 158 F HA -0.166 4.370 4.527 0.014 0.000 0.298 158 F C 1.894 177.555 175.800 -0.231 0.000 1.096 158 F CA 0.999 58.898 58.000 -0.169 0.000 1.275 158 F CB -0.379 38.579 39.000 -0.071 0.000 1.008 158 F HN -0.138 nan 8.300 nan 0.000 0.480 159 V N 0.746 120.286 119.914 -0.624 0.000 2.407 159 V HA -0.244 3.884 4.120 0.014 0.000 0.248 159 V C 2.446 178.374 176.094 -0.276 0.000 1.055 159 V CA 2.008 63.946 62.300 -0.604 0.000 1.049 159 V CB -0.675 30.734 31.823 -0.691 0.000 0.662 159 V HN 0.291 nan 8.190 nan 0.000 0.455 160 E N 0.341 120.402 120.200 -0.232 0.000 2.085 160 E HA -0.203 4.155 4.350 0.014 0.000 0.194 160 E C 2.266 178.773 176.600 -0.155 0.000 0.994 160 E CA 1.176 57.487 56.400 -0.149 0.000 0.801 160 E CB -0.254 29.375 29.700 -0.119 0.000 0.743 160 E HN 0.581 nan 8.360 nan 0.000 0.453 161 K N -0.192 120.079 120.400 -0.216 0.000 2.097 161 K HA -0.100 4.228 4.320 0.014 0.000 0.205 161 K C 2.146 178.625 176.600 -0.201 0.000 1.050 161 K CA 0.694 56.863 56.287 -0.197 0.000 0.938 161 K CB -0.322 32.033 32.500 -0.243 0.000 0.718 161 K HN 0.070 nan 8.250 nan 0.000 0.442 162 F N 1.962 121.605 119.950 -0.511 0.000 2.134 162 F HA -0.157 4.378 4.527 0.014 0.000 0.299 162 F C 2.197 177.948 175.800 -0.082 0.000 1.097 162 F CA 1.449 59.200 58.000 -0.415 0.000 1.264 162 F CB -0.103 38.536 39.000 -0.602 0.000 1.001 162 F HN -0.084 nan 8.300 nan 0.000 0.479 163 M N -0.540 119.165 119.600 0.175 0.000 2.229 163 M HA -0.219 4.269 4.480 0.014 0.000 0.264 163 M C 1.801 178.092 176.300 -0.016 0.000 1.063 163 M CA 1.532 56.851 55.300 0.032 0.000 1.114 163 M CB -0.490 31.851 32.600 -0.431 0.000 1.387 163 M HN 0.224 nan 8.290 nan 0.000 0.420 164 Q N -0.210 119.564 119.800 -0.043 0.000 2.451 164 Q HA 0.096 4.444 4.340 0.014 0.000 0.206 164 Q C 1.092 177.112 176.000 0.035 0.000 0.947 164 Q CA 0.458 56.258 55.803 -0.006 0.000 0.937 164 Q CB 0.253 28.980 28.738 -0.019 0.000 1.025 164 Q HN 0.728 nan 8.270 nan 0.000 0.511 165 G N 1.259 110.063 108.800 0.006 0.000 2.179 165 G HA2 -0.248 3.720 3.960 0.014 0.000 0.257 165 G HA3 -0.248 3.720 3.960 0.014 0.000 0.257 165 G C 0.277 175.187 174.900 0.017 0.000 1.010 165 G CA 0.017 45.118 45.100 0.001 0.000 0.736 165 G HN 0.212 nan 8.290 nan 0.000 0.513 166 Q N -0.158 119.645 119.800 0.004 0.000 2.579 166 Q HA 0.445 4.794 4.340 0.014 0.000 0.344 166 Q C 0.586 176.629 176.000 0.072 0.000 0.997 166 Q CA 0.475 56.332 55.803 0.091 0.000 0.991 166 Q CB 0.371 29.195 28.738 0.144 0.000 1.279 166 Q HN 1.165 nan 8.270 nan 0.000 0.420 167 V N -3.448 116.451 119.914 -0.025 0.000 3.078 167 V HA 0.719 4.848 4.120 0.014 0.000 0.311 167 V C -2.804 173.212 176.094 -0.130 0.000 1.138 167 V CA -3.139 59.117 62.300 -0.073 0.000 1.007 167 V CB 1.934 33.681 31.823 -0.127 0.000 1.045 167 V HN -0.046 nan 8.190 nan 0.000 0.432 168 P HA 0.146 nan 4.420 nan 0.000 0.260 168 P C -0.775 176.614 177.300 0.149 0.000 1.172 168 P CA 1.129 64.087 63.100 -0.238 0.000 0.760 168 P CB -0.345 31.221 31.700 -0.223 0.000 0.773 169 Y N 0.973 121.333 120.300 0.100 0.000 4.943 169 Y HA -0.234 4.325 4.550 0.015 0.000 0.258 169 Y C 1.501 177.549 175.900 0.247 0.000 0.930 169 Y CA 1.471 59.677 58.100 0.175 0.000 1.902 169 Y CB -2.134 36.349 38.460 0.037 0.000 1.386 169 Y HN 0.859 nan 8.280 nan 0.000 0.558 170 G N 0.145 109.106 108.800 0.269 0.000 2.569 170 G HA2 -0.254 3.714 3.960 0.014 0.000 0.259 170 G HA3 -0.254 3.714 3.960 0.014 0.000 0.259 170 G C 0.088 175.141 174.900 0.255 0.000 1.263 170 G CA 0.036 45.280 45.100 0.240 0.000 0.928 170 G HN 1.321 nan 8.290 nan 0.000 0.572 171 S N -0.122 115.699 115.700 0.203 0.000 2.498 171 S HA 0.195 4.674 4.470 0.014 0.000 0.281 171 S C 1.046 175.680 174.600 0.055 0.000 1.265 171 S CA 0.974 59.255 58.200 0.136 0.000 1.071 171 S CB 0.004 63.342 63.200 0.231 0.000 0.894 171 S HN 1.179 nan 8.310 nan 0.000 0.491 172 W N 6.337 127.230 121.300 -0.678 0.000 2.363 172 W HA -0.179 4.489 4.660 0.013 0.000 0.296 172 W C 0.890 177.131 176.519 -0.463 0.000 1.212 172 W CA 1.451 58.149 57.345 -1.078 0.000 1.260 172 W CB -0.418 28.197 29.460 -1.410 0.000 1.131 172 W HN 0.969 nan 8.180 nan 0.000 0.530 173 Y N 0.883 121.280 120.300 0.163 0.000 2.097 173 Y HA -0.268 4.291 4.550 0.014 0.000 0.282 173 Y C 2.420 178.275 175.900 -0.074 0.000 1.152 173 Y CA 1.900 60.017 58.100 0.029 0.000 1.136 173 Y CB -1.404 37.092 38.460 0.060 0.000 0.975 173 Y HN -0.106 nan 8.280 nan 0.000 0.498 174 D N -1.411 119.090 120.400 0.168 0.000 2.144 174 D HA -0.180 4.468 4.640 0.014 0.000 0.199 174 D C 2.100 178.462 176.300 0.103 0.000 0.984 174 D CA 1.330 55.397 54.000 0.112 0.000 0.834 174 D CB -0.536 40.342 40.800 0.129 0.000 0.955 174 D HN 0.421 nan 8.370 nan 0.000 0.465 175 H N 0.651 119.750 119.070 0.049 0.000 2.267 175 H HA -0.085 4.479 4.556 0.014 0.000 0.297 175 H C 2.137 177.538 175.328 0.122 0.000 1.080 175 H CA 1.282 57.432 56.048 0.170 0.000 1.278 175 H CB -0.110 29.813 29.762 0.268 0.000 1.365 175 H HN -0.048 nan 8.280 nan 0.000 0.489 176 V N 1.347 121.270 119.914 0.014 0.000 2.295 176 V HA -0.236 3.893 4.120 0.014 0.000 0.246 176 V C 2.609 178.788 176.094 0.142 0.000 1.049 176 V CA 1.883 64.201 62.300 0.030 0.000 1.024 176 V CB -0.385 31.210 31.823 -0.379 0.000 0.648 176 V HN 0.356 nan 8.190 nan 0.000 0.447 177 K N 0.210 120.646 120.400 0.060 0.000 2.032 177 K HA -0.183 4.146 4.320 0.014 0.000 0.209 177 K C 2.336 179.004 176.600 0.113 0.000 1.048 177 K CA 1.629 57.986 56.287 0.116 0.000 0.927 177 K CB -0.491 32.045 32.500 0.060 0.000 0.712 177 K HN 0.471 nan 8.250 nan 0.000 0.441 178 A N 0.510 123.336 122.820 0.011 0.000 1.902 178 A HA -0.181 4.148 4.320 0.014 0.000 0.217 178 A C 1.902 179.390 177.584 -0.159 0.000 1.181 178 A CA 1.344 53.312 52.037 -0.116 0.000 0.623 178 A CB -0.943 17.933 19.000 -0.207 0.000 0.818 178 A HN 0.474 nan 8.150 nan 0.000 0.443 179 W N -1.139 120.063 121.300 -0.164 0.000 2.402 179 W HA -0.091 4.578 4.660 0.015 0.000 0.286 179 W C 2.268 178.801 176.519 0.024 0.000 1.221 179 W CA 0.692 57.885 57.345 -0.254 0.000 1.257 179 W CB -0.236 28.606 29.460 -1.029 0.000 1.120 179 W HN 0.604 nan 8.180 nan 0.000 0.551 180 W N 2.010 123.396 121.300 0.144 0.000 2.355 180 W HA -0.279 4.388 4.660 0.013 0.000 0.309 180 W C 2.034 178.492 176.519 -0.102 0.000 1.206 180 W CA 1.988 59.262 57.345 -0.117 0.000 1.284 180 W CB -0.391 28.909 29.460 -0.267 0.000 1.145 180 W HN -0.011 nan 8.180 nan 0.000 0.502 181 E N 1.233 121.356 120.200 -0.130 0.000 2.077 181 E HA -0.240 4.118 4.350 0.014 0.000 0.193 181 E C 1.969 178.423 176.600 -0.243 0.000 0.989 181 E CA 1.727 57.972 56.400 -0.258 0.000 0.800 181 E CB -0.550 29.059 29.700 -0.152 0.000 0.746 181 E HN -0.132 nan 8.360 nan 0.000 0.452 182 K N 0.466 120.770 120.400 -0.159 0.000 2.209 182 K HA -0.045 4.284 4.320 0.014 0.000 0.204 182 K C 2.220 178.830 176.600 0.016 0.000 1.048 182 K CA 1.236 57.457 56.287 -0.110 0.000 0.940 182 K CB -0.589 31.855 32.500 -0.093 0.000 0.729 182 K HN 0.369 nan 8.250 nan 0.000 0.451 183 S N 0.596 116.303 115.700 0.011 0.000 2.595 183 S HA -0.024 4.454 4.470 0.014 0.000 0.235 183 S C 1.543 176.055 174.600 -0.148 0.000 0.974 183 S CA 0.526 58.734 58.200 0.013 0.000 0.942 183 S CB -0.041 63.190 63.200 0.052 0.000 0.766 183 S HN 0.171 nan 8.310 nan 0.000 0.536 184 K N 1.527 121.793 120.400 -0.224 0.000 2.152 184 K HA -0.026 4.302 4.320 0.014 0.000 0.206 184 K C 0.810 177.365 176.600 -0.076 0.000 1.048 184 K CA 0.544 56.709 56.287 -0.204 0.000 0.933 184 K CB -0.515 31.868 32.500 -0.195 0.000 0.721 184 K HN 0.441 nan 8.250 nan 0.000 0.447 185 N N 1.299 119.993 118.700 -0.010 0.000 2.454 185 N HA -0.061 4.687 4.740 0.014 0.000 0.260 185 N C 0.704 176.277 175.510 0.106 0.000 1.218 185 N CA 0.300 53.389 53.050 0.065 0.000 0.904 185 N CB 1.141 39.707 38.487 0.132 0.000 1.065 185 N HN 0.060 nan 8.380 nan 0.000 0.462 186 S N 3.507 119.274 115.700 0.112 0.000 2.507 186 S HA -0.018 4.461 4.470 0.014 0.000 0.235 186 S C 1.300 176.065 174.600 0.275 0.000 0.988 186 S CA 0.657 58.950 58.200 0.155 0.000 0.944 186 S CB 0.062 63.331 63.200 0.115 0.000 0.762 186 S HN 0.629 nan 8.310 nan 0.000 0.526 187 R N 0.407 121.067 120.500 0.268 0.000 2.317 187 R HA 0.304 4.652 4.340 0.014 0.000 0.208 187 R C -0.785 175.804 176.300 0.481 0.000 0.914 187 R CA 0.035 56.347 56.100 0.353 0.000 1.060 187 R CB 0.558 30.988 30.300 0.216 0.000 1.015 187 R HN 0.256 nan 8.270 nan 0.000 0.498 188 V N 2.256 122.387 119.914 0.361 0.000 2.325 188 V HA 0.171 4.299 4.120 0.014 0.000 0.280 188 V C -0.755 175.409 176.094 0.117 0.000 1.016 188 V CA -0.875 61.600 62.300 0.292 0.000 0.818 188 V CB 1.374 33.410 31.823 0.354 0.000 1.019 188 V HN 0.053 nan 8.190 nan 0.000 0.434 189 L N 5.301 126.400 121.223 -0.207 0.000 2.319 189 L HA 0.497 4.845 4.340 0.014 0.000 0.280 189 L C -0.700 176.119 176.870 -0.084 0.000 1.099 189 L CA 0.226 54.837 54.840 -0.382 0.000 0.828 189 L CB 0.612 41.976 42.059 -1.158 0.000 1.150 189 L HN 0.500 nan 8.230 nan 0.000 0.442 190 F N 6.455 126.365 119.950 -0.066 0.000 2.404 190 F HA 0.605 5.139 4.527 0.013 0.000 0.354 190 F C -0.228 175.522 175.800 -0.084 0.000 1.122 190 F CA -0.427 57.586 58.000 0.021 0.000 1.080 190 F CB 0.863 39.993 39.000 0.216 0.000 1.131 190 F HN 0.424 nan 8.300 nan 0.000 0.471 191 M N 5.037 124.413 119.600 -0.373 0.000 2.727 191 M HA 0.476 4.964 4.480 0.014 0.000 0.300 191 M C -1.627 174.331 176.300 -0.569 0.000 1.246 191 M CA -0.755 54.383 55.300 -0.269 0.000 0.835 191 M CB 2.626 35.096 32.600 -0.217 0.000 1.755 191 M HN 0.338 nan 8.290 nan 0.000 0.473 192 F N -0.494 119.427 119.950 -0.047 0.000 2.520 192 F HA 0.302 4.837 4.527 0.014 0.000 0.322 192 F C 0.534 176.356 175.800 0.038 0.000 1.103 192 F CA -0.728 57.283 58.000 0.019 0.000 0.926 192 F CB 1.008 40.047 39.000 0.065 0.000 1.154 192 F HN 0.564 nan 8.300 nan 0.000 0.453 193 Y N 1.712 122.109 120.300 0.161 0.000 2.128 193 Y HA -0.239 4.322 4.550 0.018 0.000 0.284 193 Y C 1.838 177.853 175.900 0.192 0.000 1.154 193 Y CA 2.171 60.353 58.100 0.135 0.000 1.149 193 Y CB 0.065 38.657 38.460 0.220 0.000 0.976 193 Y HN 0.657 nan 8.280 nan 0.000 0.505 194 E N 0.182 120.607 120.200 0.375 0.000 2.265 194 E HA -0.168 4.190 4.350 0.014 0.000 0.196 194 E C 1.627 178.290 176.600 0.105 0.000 0.996 194 E CA 1.390 57.934 56.400 0.239 0.000 0.832 194 E CB -0.221 29.663 29.700 0.307 0.000 0.756 194 E HN 0.536 nan 8.360 nan 0.000 0.491 195 D N -0.535 119.931 120.400 0.110 0.000 2.194 195 D HA -0.026 4.622 4.640 0.014 0.000 0.204 195 D C 1.646 177.924 176.300 -0.037 0.000 0.964 195 D CA 0.798 54.828 54.000 0.050 0.000 0.846 195 D CB -0.024 40.840 40.800 0.108 0.000 0.962 195 D HN 0.229 nan 8.370 nan 0.000 0.490 196 M N 0.029 119.528 119.600 -0.169 0.000 2.319 196 M HA -0.064 4.424 4.480 0.014 0.000 0.265 196 M C 1.853 178.099 176.300 -0.090 0.000 1.068 196 M CA 0.824 55.909 55.300 -0.358 0.000 1.118 196 M CB 0.187 32.167 32.600 -1.035 0.000 1.395 196 M HN -0.180 nan 8.290 nan 0.000 0.435 197 K N 0.573 120.970 120.400 -0.006 0.000 2.031 197 K HA -0.046 4.282 4.320 0.014 0.000 0.205 197 K C 1.676 178.330 176.600 0.089 0.000 1.049 197 K CA 1.194 57.561 56.287 0.134 0.000 0.939 197 K CB -0.258 32.262 32.500 0.032 0.000 0.717 197 K HN 0.392 nan 8.250 nan 0.000 0.438 198 E N 0.315 120.548 120.200 0.055 0.000 2.435 198 E HA -0.075 4.283 4.350 0.014 0.000 0.195 198 E C -0.182 176.443 176.600 0.041 0.000 1.029 198 E CA 0.517 56.945 56.400 0.048 0.000 0.865 198 E CB 0.265 29.991 29.700 0.044 0.000 0.833 198 E HN 0.145 nan 8.360 nan 0.000 0.510 199 D N -0.087 120.335 120.400 0.036 0.000 3.250 199 D HA 0.053 4.701 4.640 0.014 0.000 0.252 199 D C 0.289 176.602 176.300 0.022 0.000 1.342 199 D CA -0.203 53.816 54.000 0.032 0.000 0.807 199 D CB -0.202 40.613 40.800 0.025 0.000 1.449 199 D HN -0.113 nan 8.370 nan 0.000 0.610 200 I N 1.620 122.216 120.570 0.042 0.000 2.179 200 I HA -0.078 4.100 4.170 0.014 0.000 0.242 200 I C 2.312 178.447 176.117 0.030 0.000 1.088 200 I CA 1.604 62.925 61.300 0.034 0.000 1.357 200 I CB -0.121 37.953 38.000 0.123 0.000 1.051 200 I HN 0.322 nan 8.210 nan 0.000 0.409 201 R N 0.394 120.921 120.500 0.046 0.000 2.096 201 R HA -0.258 4.091 4.340 0.014 0.000 0.240 201 R C 2.628 178.947 176.300 0.032 0.000 1.139 201 R CA 2.109 58.235 56.100 0.043 0.000 0.952 201 R CB -0.499 29.826 30.300 0.043 0.000 0.854 201 R HN 0.375 nan 8.270 nan 0.000 0.436 202 R N 0.078 120.594 120.500 0.027 0.000 2.066 202 R HA -0.124 4.224 4.340 0.014 0.000 0.232 202 R C 1.788 178.100 176.300 0.020 0.000 1.131 202 R CA 1.705 57.821 56.100 0.027 0.000 0.955 202 R CB -0.121 30.196 30.300 0.028 0.000 0.851 202 R HN 0.263 nan 8.270 nan 0.000 0.432 203 E N 0.351 120.551 120.200 -0.000 0.000 2.118 203 E HA -0.142 4.217 4.350 0.014 0.000 0.195 203 E C 2.091 178.677 176.600 -0.023 0.000 0.992 203 E CA 1.107 57.492 56.400 -0.026 0.000 0.804 203 E CB -0.262 29.385 29.700 -0.088 0.000 0.741 203 E HN 0.224 nan 8.360 nan 0.000 0.458 204 V N 0.878 120.786 119.914 -0.010 0.000 2.307 204 V HA -0.193 3.935 4.120 0.014 0.000 0.245 204 V C 2.554 178.670 176.094 0.036 0.000 1.045 204 V CA 1.244 63.552 62.300 0.014 0.000 1.024 204 V CB -0.468 31.377 31.823 0.035 0.000 0.651 204 V HN 0.063 nan 8.190 nan 0.000 0.449 205 V N 0.217 120.153 119.914 0.037 0.000 2.407 205 V HA -0.306 3.823 4.120 0.014 0.000 0.248 205 V C 2.422 178.550 176.094 0.057 0.000 1.055 205 V CA 2.372 64.699 62.300 0.044 0.000 1.049 205 V CB -0.736 31.111 31.823 0.040 0.000 0.662 205 V HN 0.588 nan 8.190 nan 0.000 0.455 206 K N -0.008 120.424 120.400 0.054 0.000 2.026 206 K HA -0.174 4.155 4.320 0.014 0.000 0.208 206 K C 2.175 178.839 176.600 0.107 0.000 1.048 206 K CA 1.643 57.973 56.287 0.072 0.000 0.929 206 K CB -0.214 32.316 32.500 0.050 0.000 0.713 206 K HN 0.391 nan 8.250 nan 0.000 0.439 207 L N 0.929 122.201 121.223 0.083 0.000 2.017 207 L HA -0.173 4.175 4.340 0.014 0.000 0.208 207 L C 2.450 179.421 176.870 0.169 0.000 1.073 207 L CA 1.129 56.048 54.840 0.130 0.000 0.745 207 L CB -0.321 41.781 42.059 0.071 0.000 0.894 207 L HN 0.227 nan 8.230 nan 0.000 0.432 208 I N -0.322 120.311 120.570 0.105 0.000 2.248 208 I HA -0.316 3.862 4.170 0.014 0.000 0.248 208 I C 2.355 178.513 176.117 0.068 0.000 1.107 208 I CA 1.475 62.820 61.300 0.076 0.000 1.373 208 I CB -0.303 37.726 38.000 0.049 0.000 1.055 208 I HN 0.350 nan 8.210 nan 0.000 0.418 209 E N 0.151 120.406 120.200 0.091 0.000 2.112 209 E HA -0.192 4.167 4.350 0.014 0.000 0.190 209 E C 2.049 178.712 176.600 0.105 0.000 0.979 209 E CA 0.910 57.358 56.400 0.079 0.000 0.814 209 E CB -0.171 29.579 29.700 0.084 0.000 0.762 209 E HN 0.421 nan 8.360 nan 0.000 0.460 210 F N 1.479 121.444 119.950 0.024 0.000 2.216 210 F HA -0.099 4.435 4.527 0.013 0.000 0.300 210 F C 1.602 177.417 175.800 0.025 0.000 1.085 210 F CA 1.129 59.148 58.000 0.032 0.000 1.326 210 F CB 0.072 39.098 39.000 0.044 0.000 1.027 210 F HN -0.115 nan 8.300 nan 0.000 0.497 211 L N 0.561 121.776 121.223 -0.015 0.000 2.627 211 L HA 0.089 4.438 4.340 0.014 0.000 0.232 211 L C 0.120 176.897 176.870 -0.155 0.000 1.150 211 L CA 0.244 55.008 54.840 -0.127 0.000 0.917 211 L CB -1.005 41.063 42.059 0.014 0.000 1.104 211 L HN 0.140 nan 8.230 nan 0.000 0.445 212 E N 0.286 120.413 120.200 -0.123 0.000 2.252 212 E HA -0.224 4.135 4.350 0.014 0.000 0.218 212 E C 0.189 176.738 176.600 -0.085 0.000 1.253 212 E CA 0.333 56.673 56.400 -0.099 0.000 0.705 212 E CB -0.916 28.710 29.700 -0.123 0.000 1.172 212 E HN 0.460 nan 8.360 nan 0.000 0.369 213 R N 0.538 121.003 120.500 -0.058 0.000 2.854 213 R HA 0.379 4.727 4.340 0.014 0.000 0.271 213 R C -0.431 175.854 176.300 -0.026 0.000 0.996 213 R CA -0.934 55.133 56.100 -0.055 0.000 0.961 213 R CB 1.263 31.525 30.300 -0.063 0.000 1.182 213 R HN -0.082 nan 8.270 nan 0.000 0.479 214 K N 3.482 123.867 120.400 -0.024 0.000 2.310 214 K HA 0.209 4.538 4.320 0.014 0.000 0.290 214 K C -2.175 174.424 176.600 -0.002 0.000 1.077 214 K CA -1.507 54.773 56.287 -0.011 0.000 0.922 214 K CB 0.841 33.332 32.500 -0.014 0.000 1.057 214 K HN 0.334 nan 8.250 nan 0.000 0.479 215 P HA 0.109 nan 4.420 nan 0.000 0.282 215 P C -1.242 176.067 177.300 0.014 0.000 1.262 215 P CA -0.315 62.795 63.100 0.016 0.000 0.773 215 P CB 1.131 32.846 31.700 0.024 0.000 0.879 216 S N 1.316 117.024 115.700 0.015 0.000 2.599 216 S HA 0.649 5.128 4.470 0.014 0.000 0.287 216 S C 1.174 175.786 174.600 0.019 0.000 1.105 216 S CA -0.425 57.783 58.200 0.014 0.000 0.899 216 S CB 1.726 64.931 63.200 0.008 0.000 1.100 216 S HN 0.400 nan 8.310 nan 0.000 0.482 217 A N 1.341 124.172 122.820 0.019 0.000 1.865 217 A HA 0.010 4.338 4.320 0.014 0.000 0.217 217 A C 2.276 179.875 177.584 0.024 0.000 1.191 217 A CA 2.428 54.479 52.037 0.023 0.000 0.623 217 A CB -1.962 17.050 19.000 0.020 0.000 0.826 217 A HN 1.198 nan 8.150 nan 0.000 0.444 218 E N -0.457 119.755 120.200 0.019 0.000 2.065 218 E HA -0.249 4.109 4.350 0.014 0.000 0.201 218 E C 2.013 178.627 176.600 0.023 0.000 1.016 218 E CA 1.937 58.348 56.400 0.019 0.000 0.818 218 E CB -1.072 28.635 29.700 0.011 0.000 0.749 218 E HN 0.666 nan 8.360 nan 0.000 0.453 219 L N 0.350 121.585 121.223 0.020 0.000 1.994 219 L HA -0.077 4.272 4.340 0.014 0.000 0.208 219 L C 2.729 179.623 176.870 0.040 0.000 1.071 219 L CA 1.998 56.853 54.840 0.025 0.000 0.745 219 L CB -0.597 41.472 42.059 0.018 0.000 0.892 219 L HN 0.268 nan 8.230 nan 0.000 0.431 220 V N 0.186 120.124 119.914 0.041 0.000 2.343 220 V HA -0.297 3.831 4.120 0.014 0.000 0.247 220 V C 2.278 178.409 176.094 0.062 0.000 1.051 220 V CA 2.129 64.460 62.300 0.051 0.000 1.036 220 V CB -0.759 31.090 31.823 0.044 0.000 0.654 220 V HN 0.508 nan 8.190 nan 0.000 0.451 221 D N -0.622 119.811 120.400 0.054 0.000 2.149 221 D HA -0.157 4.492 4.640 0.014 0.000 0.201 221 D C 2.285 178.628 176.300 0.071 0.000 0.972 221 D CA 1.013 55.049 54.000 0.059 0.000 0.835 221 D CB -0.113 40.715 40.800 0.046 0.000 0.966 221 D HN 0.343 nan 8.370 nan 0.000 0.476 222 R N 0.845 121.383 120.500 0.063 0.000 2.081 222 R HA -0.089 4.259 4.340 0.014 0.000 0.235 222 R C 2.489 178.856 176.300 0.112 0.000 1.131 222 R CA 0.769 56.910 56.100 0.068 0.000 0.960 222 R CB -0.172 30.150 30.300 0.036 0.000 0.856 222 R HN 0.126 nan 8.270 nan 0.000 0.436 223 I N 0.569 121.207 120.570 0.113 0.000 2.179 223 I HA -0.297 3.882 4.170 0.014 0.000 0.242 223 I C 2.279 178.510 176.117 0.190 0.000 1.088 223 I CA 1.242 62.638 61.300 0.160 0.000 1.357 223 I CB -0.202 37.877 38.000 0.131 0.000 1.051 223 I HN 0.222 nan 8.210 nan 0.000 0.409 224 I N 0.030 120.691 120.570 0.152 0.000 2.208 224 I HA -0.318 3.861 4.170 0.014 0.000 0.245 224 I C 2.706 178.914 176.117 0.152 0.000 1.097 224 I CA 1.381 62.776 61.300 0.160 0.000 1.363 224 I CB -0.504 37.568 38.000 0.120 0.000 1.051 224 I HN 0.387 nan 8.210 nan 0.000 0.413 225 Q N 0.120 119.999 119.800 0.132 0.000 2.050 225 Q HA -0.262 4.086 4.340 0.014 0.000 0.202 225 Q C 2.280 178.359 176.000 0.133 0.000 0.980 225 Q CA 1.609 57.481 55.803 0.115 0.000 0.840 225 Q CB -0.295 28.504 28.738 0.102 0.000 0.898 225 Q HN 0.597 nan 8.270 nan 0.000 0.424 226 H N -0.408 118.703 119.070 0.069 0.000 2.491 226 H HA -0.047 4.517 4.556 0.013 0.000 0.290 226 H C 1.028 176.402 175.328 0.076 0.000 1.050 226 H CA 1.624 57.709 56.048 0.063 0.000 1.309 226 H CB 0.503 30.307 29.762 0.069 0.000 1.392 226 H HN 0.301 nan 8.280 nan 0.000 0.554 227 T N -0.881 113.744 114.554 0.117 0.000 3.145 227 T HA 0.107 4.466 4.350 0.014 0.000 0.255 227 T C 0.782 175.485 174.700 0.006 0.000 1.039 227 T CA -0.037 62.131 62.100 0.114 0.000 0.928 227 T CB -0.136 68.967 68.868 0.393 0.000 1.029 227 T HN 0.234 nan 8.240 nan 0.000 0.554 228 S N 0.529 116.216 115.700 -0.022 0.000 2.589 228 S HA 0.310 4.789 4.470 0.014 0.000 0.265 228 S C 0.795 175.293 174.600 -0.169 0.000 1.342 228 S CA -0.798 57.358 58.200 -0.073 0.000 1.005 228 S CB 0.240 63.435 63.200 -0.007 0.000 0.909 228 S HN 0.190 nan 8.310 nan 0.000 0.555 229 F N 1.501 121.255 119.950 -0.327 0.000 2.069 229 F HA -0.104 4.431 4.527 0.013 0.000 0.298 229 F C 2.639 178.339 175.800 -0.167 0.000 1.113 229 F CA 2.137 59.964 58.000 -0.289 0.000 1.214 229 F CB -0.618 38.232 39.000 -0.250 0.000 0.978 229 F HN 0.584 nan 8.300 nan 0.000 0.474 230 Q N 0.645 120.412 119.800 -0.055 0.000 2.096 230 Q HA -0.236 4.113 4.340 0.014 0.000 0.204 230 Q C 2.182 178.073 176.000 -0.183 0.000 0.982 230 Q CA 2.061 57.792 55.803 -0.119 0.000 0.850 230 Q CB -0.568 28.163 28.738 -0.012 0.000 0.901 230 Q HN 0.563 nan 8.270 nan 0.000 0.422 231 E N -0.894 119.212 120.200 -0.156 0.000 2.077 231 E HA -0.098 4.260 4.350 0.014 0.000 0.193 231 E C 1.784 178.235 176.600 -0.248 0.000 0.989 231 E CA 1.322 57.618 56.400 -0.173 0.000 0.800 231 E CB -0.031 29.577 29.700 -0.153 0.000 0.746 231 E HN 0.358 nan 8.360 nan 0.000 0.452 232 M N 0.176 119.604 119.600 -0.287 0.000 2.254 232 M HA -0.020 4.469 4.480 0.014 0.000 0.265 232 M C 1.281 177.425 176.300 -0.260 0.000 1.066 232 M CA 0.629 55.768 55.300 -0.268 0.000 1.123 232 M CB -0.186 32.278 32.600 -0.228 0.000 1.388 232 M HN -0.093 nan 8.290 nan 0.000 0.425 233 K N 0.768 120.939 120.400 -0.381 0.000 2.138 233 K HA 0.026 4.355 4.320 0.014 0.000 0.251 233 K C 0.342 176.812 176.600 -0.217 0.000 1.015 233 K CA 0.013 56.092 56.287 -0.348 0.000 0.917 233 K CB 0.661 32.836 32.500 -0.542 0.000 1.021 233 K HN 0.096 nan 8.250 nan 0.000 0.485 234 N N -0.405 118.209 118.700 -0.144 0.000 2.885 234 N HA -0.258 4.490 4.740 0.014 0.000 0.215 234 N C -0.848 174.606 175.510 -0.094 0.000 0.893 234 N CA 1.430 54.418 53.050 -0.103 0.000 1.147 234 N CB -1.344 37.083 38.487 -0.100 0.000 0.967 234 N HN 0.677 nan 8.380 nan 0.000 0.601 235 N N 1.688 120.316 118.700 -0.119 0.000 2.420 235 N HA 0.278 5.027 4.740 0.014 0.000 0.249 235 N C -1.866 173.583 175.510 -0.102 0.000 1.033 235 N CA -1.888 51.099 53.050 -0.105 0.000 0.944 235 N CB 1.278 39.681 38.487 -0.141 0.000 1.113 235 N HN 0.014 nan 8.380 nan 0.000 0.502 236 P HA -0.089 nan 4.420 nan 0.000 0.222 236 P C 1.195 178.402 177.300 -0.154 0.000 1.147 236 P CA 0.818 63.860 63.100 -0.096 0.000 0.790 236 P CB 0.367 32.022 31.700 -0.076 0.000 0.780 237 S N -1.076 114.520 115.700 -0.172 0.000 2.428 237 S HA -0.082 4.396 4.470 0.014 0.000 0.230 237 S C 1.713 176.121 174.600 -0.320 0.000 1.014 237 S CA 1.895 59.938 58.200 -0.261 0.000 0.957 237 S CB -0.926 62.148 63.200 -0.211 0.000 0.784 237 S HN 0.316 nan 8.310 nan 0.000 0.499 238 T N -0.889 113.533 114.554 -0.219 0.000 2.969 238 T HA 0.141 4.499 4.350 0.014 0.000 0.250 238 T C 1.150 175.800 174.700 -0.084 0.000 1.021 238 T CA 0.328 62.323 62.100 -0.174 0.000 1.003 238 T CB -0.801 68.014 68.868 -0.089 0.000 1.040 238 T HN 0.671 nan 8.240 nan 0.000 0.492 239 N N -0.012 118.645 118.700 -0.070 0.000 2.449 239 N HA -0.034 4.714 4.740 0.014 0.000 0.191 239 N C -0.359 175.206 175.510 0.091 0.000 1.161 239 N CA -0.420 52.655 53.050 0.042 0.000 0.863 239 N CB -0.540 37.948 38.487 0.002 0.000 0.980 239 N HN 0.252 nan 8.380 nan 0.000 0.458 240 Y N 0.189 120.368 120.300 -0.202 0.000 4.079 240 Y HA -0.249 4.309 4.550 0.013 0.000 0.223 240 Y C 1.439 177.328 175.900 -0.018 0.000 1.155 240 Y CA 1.052 59.071 58.100 -0.135 0.000 1.805 240 Y CB -2.644 35.584 38.460 -0.387 0.000 1.571 240 Y HN 0.453 nan 8.280 nan 0.000 0.654 241 T N -4.766 109.816 114.554 0.046 0.000 3.100 241 T HA 0.043 4.401 4.350 0.014 0.000 0.253 241 T C 1.465 176.187 174.700 0.038 0.000 1.118 241 T CA 0.559 62.686 62.100 0.044 0.000 1.058 241 T CB 0.031 68.907 68.868 0.015 0.000 0.953 241 T HN 0.226 nan 8.240 nan 0.000 0.515 242 M N 0.468 120.093 119.600 0.042 0.000 2.561 242 M HA 0.452 4.941 4.480 0.014 0.000 0.238 242 M C 0.292 176.717 176.300 0.209 0.000 1.131 242 M CA 0.162 55.507 55.300 0.076 0.000 1.046 242 M CB -0.676 31.907 32.600 -0.028 0.000 1.532 242 M HN 0.374 nan 8.290 nan 0.000 0.497 243 M N 1.595 121.286 119.600 0.153 0.000 2.114 243 M HA 0.458 4.947 4.480 0.014 0.000 0.332 243 M C -2.338 173.979 176.300 0.027 0.000 1.014 243 M CA -1.859 53.471 55.300 0.051 0.000 0.956 243 M CB 1.187 33.792 32.600 0.007 0.000 1.551 243 M HN -0.256 nan 8.290 nan 0.000 0.427 244 P HA -0.109 nan 4.420 nan 0.000 0.261 244 P C -0.032 177.263 177.300 -0.008 0.000 1.158 244 P CA 0.554 63.652 63.100 -0.004 0.000 0.758 244 P CB 0.353 32.043 31.700 -0.018 0.000 0.763 245 E N 2.548 122.747 120.200 -0.002 0.000 2.265 245 E HA -0.246 4.113 4.350 0.014 0.000 0.196 245 E C 0.874 177.461 176.600 -0.023 0.000 0.996 245 E CA 1.266 57.663 56.400 -0.006 0.000 0.832 245 E CB -0.043 29.657 29.700 -0.001 0.000 0.756 245 E HN 0.440 nan 8.360 nan 0.000 0.491 246 E N -0.298 119.886 120.200 -0.027 0.000 2.268 246 E HA -0.144 4.214 4.350 0.014 0.000 0.195 246 E C 1.716 178.282 176.600 -0.058 0.000 0.995 246 E CA 1.311 57.689 56.400 -0.037 0.000 0.836 246 E CB 0.065 29.747 29.700 -0.031 0.000 0.763 246 E HN 0.462 nan 8.360 nan 0.000 0.491 247 M N -1.073 118.490 119.600 -0.062 0.000 2.553 247 M HA 0.218 4.707 4.480 0.014 0.000 0.255 247 M C 0.800 177.034 176.300 -0.110 0.000 1.181 247 M CA 0.715 55.960 55.300 -0.092 0.000 1.210 247 M CB 0.052 32.604 32.600 -0.081 0.000 1.280 247 M HN 0.010 nan 8.290 nan 0.000 0.495 248 M N 2.310 121.873 119.600 -0.062 0.000 2.060 248 M HA 0.240 4.729 4.480 0.014 0.000 0.342 248 M C -0.496 175.796 176.300 -0.014 0.000 1.031 248 M CA -0.337 54.938 55.300 -0.041 0.000 0.981 248 M CB 0.645 33.263 32.600 0.030 0.000 1.376 248 M HN 0.018 nan 8.290 nan 0.000 0.397 249 N N 2.907 121.586 118.700 -0.035 0.000 2.663 249 N HA 0.090 4.839 4.740 0.014 0.000 0.250 249 N C 0.435 175.951 175.510 0.009 0.000 1.129 249 N CA 0.263 53.305 53.050 -0.014 0.000 0.995 249 N CB 0.529 38.999 38.487 -0.029 0.000 1.324 249 N HN 0.603 nan 8.380 nan 0.000 0.512 250 Q N 1.315 121.137 119.800 0.036 0.000 2.515 250 Q HA -0.020 4.329 4.340 0.014 0.000 0.212 250 Q C 0.874 176.895 176.000 0.035 0.000 0.970 250 Q CA 0.591 56.427 55.803 0.055 0.000 0.941 250 Q CB 0.369 29.157 28.738 0.083 0.000 0.998 250 Q HN 0.527 nan 8.270 nan 0.000 0.518 251 K N -0.024 120.388 120.400 0.021 0.000 2.186 251 K HA -0.028 4.301 4.320 0.014 0.000 0.202 251 K C 1.918 178.528 176.600 0.017 0.000 1.052 251 K CA 0.585 56.881 56.287 0.016 0.000 0.965 251 K CB 0.340 32.846 32.500 0.010 0.000 0.746 251 K HN 0.054 nan 8.250 nan 0.000 0.457 252 V N 0.260 120.183 119.914 0.016 0.000 2.323 252 V HA -0.087 4.042 4.120 0.014 0.000 0.244 252 V C 1.002 177.121 176.094 0.043 0.000 1.041 252 V CA 0.966 63.279 62.300 0.022 0.000 1.025 252 V CB 0.158 31.982 31.823 0.002 0.000 0.656 252 V HN 0.171 nan 8.190 nan 0.000 0.451 253 S N -0.486 115.236 115.700 0.037 0.000 2.563 253 S HA 0.454 4.932 4.470 0.014 0.000 0.279 253 S C -3.103 171.516 174.600 0.031 0.000 1.155 253 S CA -0.991 57.224 58.200 0.025 0.000 0.928 253 S CB 2.096 65.343 63.200 0.078 0.000 1.107 253 S HN 0.086 nan 8.310 nan 0.000 0.462 254 P HA 0.255 nan 4.420 nan 0.000 0.274 254 P C 0.528 177.891 177.300 0.105 0.000 1.237 254 P CA -0.497 62.646 63.100 0.072 0.000 0.793 254 P CB 0.376 32.107 31.700 0.051 0.000 0.977 255 F N 1.342 121.312 119.950 0.033 0.000 2.060 255 F HA -0.021 4.514 4.527 0.013 0.000 0.295 255 F C 1.409 177.243 175.800 0.057 0.000 1.120 255 F CA 1.423 59.447 58.000 0.039 0.000 1.205 255 F CB -0.073 38.956 39.000 0.049 0.000 0.986 255 F HN 0.053 nan 8.300 nan 0.000 0.470 256 M N 2.033 121.775 119.600 0.236 0.000 3.237 256 M HA 0.082 4.571 4.480 0.014 0.000 0.266 256 M C 1.247 177.688 176.300 0.235 0.000 1.456 256 M CA 0.431 55.800 55.300 0.116 0.000 1.593 256 M CB -0.381 32.075 32.600 -0.240 0.000 1.129 256 M HN 0.282 nan 8.290 nan 0.000 0.547 257 R N 1.692 122.314 120.500 0.203 0.000 2.065 257 R HA -0.062 4.286 4.340 0.014 0.000 0.224 257 R C 1.417 177.809 176.300 0.154 0.000 1.161 257 R CA 1.692 57.845 56.100 0.088 0.000 0.923 257 R CB 0.471 30.703 30.300 -0.112 0.000 0.822 257 R HN 0.449 nan 8.270 nan 0.000 0.437 258 K N -2.949 117.432 120.400 -0.031 0.000 2.485 258 K HA 0.186 4.514 4.320 0.014 0.000 0.200 258 K C 0.301 176.291 176.600 -1.016 0.000 1.352 258 K CA 0.604 56.698 56.287 -0.321 0.000 0.953 258 K CB 1.272 33.642 32.500 -0.217 0.000 1.387 258 K HN 0.455 nan 8.250 nan 0.000 0.512 259 G N 3.141 111.503 108.800 -0.731 0.000 2.246 259 G HA2 -0.240 3.729 3.960 0.014 0.000 0.273 259 G HA3 -0.240 3.729 3.960 0.014 0.000 0.273 259 G C 0.052 174.710 174.900 -0.402 0.000 1.055 259 G CA 0.897 45.547 45.100 -0.749 0.000 0.851 259 G HN 0.417 nan 8.290 nan 0.000 0.500 260 I N -3.249 117.208 120.570 -0.188 0.000 3.264 260 I HA 0.876 5.055 4.170 0.014 0.000 0.309 260 I C 0.166 176.351 176.117 0.114 0.000 1.099 260 I CA -2.142 59.124 61.300 -0.057 0.000 0.989 260 I CB 1.762 39.691 38.000 -0.117 0.000 1.250 260 I HN -0.072 nan 8.210 nan 0.000 0.478 261 I N 1.229 121.867 120.570 0.114 0.000 2.460 261 I HA 0.523 4.702 4.170 0.014 0.000 0.298 261 I C 0.883 177.043 176.117 0.071 0.000 0.989 261 I CA -0.110 61.290 61.300 0.168 0.000 1.173 261 I CB 1.601 39.712 38.000 0.185 0.000 1.338 261 I HN 1.043 nan 8.210 nan 0.000 0.456 262 G N 3.755 112.618 108.800 0.104 0.000 2.141 262 G HA2 -0.279 3.690 3.960 0.014 0.000 0.242 262 G HA3 -0.279 3.690 3.960 0.014 0.000 0.242 262 G C 0.643 175.375 174.900 -0.280 0.000 0.982 262 G CA 0.354 45.401 45.100 -0.088 0.000 0.662 262 G HN 0.736 nan 8.290 nan 0.000 0.527 263 D N 0.161 120.520 120.400 -0.069 0.000 2.351 263 D HA -0.061 4.588 4.640 0.014 0.000 0.216 263 D C 2.272 178.609 176.300 0.062 0.000 0.968 263 D CA 1.409 55.390 54.000 -0.031 0.000 0.899 263 D CB -0.312 40.500 40.800 0.020 0.000 0.907 263 D HN 0.760 nan 8.370 nan 0.000 0.514 264 W N 0.818 122.153 121.300 0.058 0.000 2.392 264 W HA -0.122 4.545 4.660 0.013 0.000 0.279 264 W C 1.134 177.749 176.519 0.160 0.000 1.225 264 W CA 0.366 57.799 57.345 0.147 0.000 1.233 264 W CB -0.710 28.713 29.460 -0.062 0.000 1.122 264 W HN -0.033 nan 8.180 nan 0.000 0.561 265 K N 0.828 120.706 120.400 -0.870 0.000 2.360 265 K HA -0.113 4.216 4.320 0.014 0.000 0.201 265 K C 1.207 177.610 176.600 -0.328 0.000 1.046 265 K CA 1.282 57.041 56.287 -0.879 0.000 0.945 265 K CB -0.246 31.642 32.500 -1.019 0.000 0.750 265 K HN 0.116 nan 8.250 nan 0.000 0.464 266 N N -0.093 118.480 118.700 -0.212 0.000 2.270 266 N HA 0.029 4.777 4.740 0.014 0.000 0.198 266 N C 0.302 175.456 175.510 -0.595 0.000 1.117 266 N CA 0.526 53.383 53.050 -0.321 0.000 0.845 266 N CB 0.549 38.836 38.487 -0.334 0.000 0.980 266 N HN 0.369 nan 8.380 nan 0.000 0.486 267 H N -1.614 117.328 119.070 -0.213 0.000 2.627 267 H HA 0.269 4.833 4.556 0.014 0.000 0.211 267 H C -0.463 174.681 175.328 -0.306 0.000 0.873 267 H CA -0.304 55.437 56.048 -0.513 0.000 0.969 267 H CB 0.155 29.228 29.762 -1.147 0.000 1.328 267 H HN -0.056 nan 8.280 nan 0.000 0.423 268 F N 3.861 123.870 119.950 0.098 0.000 2.466 268 F HA 0.252 4.787 4.527 0.014 0.000 0.363 268 F C -1.899 173.991 175.800 0.150 0.000 1.109 268 F CA -2.417 55.725 58.000 0.238 0.000 1.161 268 F CB 0.297 39.481 39.000 0.306 0.000 1.117 268 F HN -0.001 nan 8.300 nan 0.000 0.539 269 P HA 0.064 nan 4.420 nan 0.000 0.271 269 P C 0.539 177.958 177.300 0.199 0.000 1.233 269 P CA -0.140 63.053 63.100 0.155 0.000 0.789 269 P CB 0.789 32.545 31.700 0.095 0.000 0.951 270 E N 0.838 121.121 120.200 0.138 0.000 2.049 270 E HA -0.265 4.093 4.350 0.014 0.000 0.198 270 E C 2.066 178.740 176.600 0.124 0.000 1.007 270 E CA 2.400 58.878 56.400 0.130 0.000 0.809 270 E CB -0.816 28.933 29.700 0.083 0.000 0.749 270 E HN 0.503 nan 8.360 nan 0.000 0.450 271 A N 0.591 123.472 122.820 0.102 0.000 1.873 271 A HA -0.224 4.105 4.320 0.014 0.000 0.218 271 A C 2.220 179.876 177.584 0.121 0.000 1.193 271 A CA 1.686 53.776 52.037 0.089 0.000 0.629 271 A CB -0.897 18.143 19.000 0.067 0.000 0.826 271 A HN 0.274 nan 8.150 nan 0.000 0.447 272 L N -0.205 121.114 121.223 0.160 0.000 2.042 272 L HA -0.169 4.179 4.340 0.014 0.000 0.210 272 L C 2.551 179.617 176.870 0.326 0.000 1.076 272 L CA 2.388 57.362 54.840 0.225 0.000 0.749 272 L CB -0.568 41.623 42.059 0.219 0.000 0.893 272 L HN 0.477 nan 8.230 nan 0.000 0.432 273 R N -0.319 120.368 120.500 0.312 0.000 2.083 273 R HA -0.240 4.108 4.340 0.014 0.000 0.237 273 R C 2.285 178.613 176.300 0.047 0.000 1.137 273 R CA 2.074 58.233 56.100 0.098 0.000 0.951 273 R CB -0.369 29.963 30.300 0.053 0.000 0.851 273 R HN 0.597 nan 8.270 nan 0.000 0.434 274 E N 0.003 120.247 120.200 0.074 0.000 2.110 274 E HA -0.193 4.165 4.350 0.014 0.000 0.193 274 E C 2.205 178.846 176.600 0.067 0.000 0.988 274 E CA 1.023 57.451 56.400 0.047 0.000 0.804 274 E CB 0.081 29.810 29.700 0.048 0.000 0.745 274 E HN 0.268 nan 8.360 nan 0.000 0.458 275 R N -0.708 119.856 120.500 0.106 0.000 2.075 275 R HA -0.106 4.242 4.340 0.014 0.000 0.232 275 R C 2.239 178.622 176.300 0.138 0.000 1.126 275 R CA 1.303 57.464 56.100 0.102 0.000 0.963 275 R CB -0.280 30.079 30.300 0.098 0.000 0.858 275 R HN 0.225 nan 8.270 nan 0.000 0.435 276 F N 1.863 121.835 119.950 0.037 0.000 2.102 276 F HA -0.216 4.319 4.527 0.014 0.000 0.298 276 F C 1.781 177.605 175.800 0.040 0.000 1.105 276 F CA 1.680 59.710 58.000 0.050 0.000 1.239 276 F CB -0.088 38.934 39.000 0.037 0.000 0.991 276 F HN -0.032 nan 8.300 nan 0.000 0.474 277 D N 0.165 120.643 120.400 0.130 0.000 2.144 277 D HA -0.151 4.498 4.640 0.014 0.000 0.199 277 D C 2.192 178.496 176.300 0.007 0.000 0.984 277 D CA 1.022 55.017 54.000 -0.008 0.000 0.834 277 D CB -0.288 40.447 40.800 -0.108 0.000 0.955 277 D HN 0.302 nan 8.370 nan 0.000 0.465 278 E N 0.066 120.276 120.200 0.017 0.000 2.047 278 E HA -0.156 4.202 4.350 0.014 0.000 0.191 278 E C 2.005 178.597 176.600 -0.014 0.000 0.987 278 E CA 0.656 57.060 56.400 0.007 0.000 0.799 278 E CB -0.510 29.200 29.700 0.016 0.000 0.752 278 E HN 0.527 nan 8.360 nan 0.000 0.449 279 H N -0.646 118.345 119.070 -0.131 0.000 2.353 279 H HA -0.191 4.374 4.556 0.014 0.000 0.300 279 H C 2.068 177.219 175.328 -0.294 0.000 1.090 279 H CA 1.721 57.631 56.048 -0.230 0.000 1.327 279 H CB -0.285 29.304 29.762 -0.289 0.000 1.383 279 H HN 0.198 nan 8.280 nan 0.000 0.508 280 Y N 1.862 121.948 120.300 -0.358 0.000 2.128 280 Y HA -0.228 4.330 4.550 0.014 0.000 0.284 280 Y C 2.585 178.353 175.900 -0.220 0.000 1.154 280 Y CA 1.915 59.837 58.100 -0.297 0.000 1.149 280 Y CB -0.206 38.128 38.460 -0.211 0.000 0.976 280 Y HN 0.002 nan 8.280 nan 0.000 0.505 281 K N 0.348 120.794 120.400 0.077 0.000 2.020 281 K HA -0.225 4.103 4.320 0.014 0.000 0.212 281 K C 1.999 178.532 176.600 -0.113 0.000 1.050 281 K CA 1.973 58.279 56.287 0.032 0.000 0.929 281 K CB -0.629 31.880 32.500 0.014 0.000 0.714 281 K HN 0.525 nan 8.250 nan 0.000 0.443 282 Q N 0.295 119.977 119.800 -0.197 0.000 2.135 282 Q HA -0.167 4.182 4.340 0.014 0.000 0.204 282 Q C 2.052 177.865 176.000 -0.311 0.000 0.981 282 Q CA 1.158 56.820 55.803 -0.236 0.000 0.856 282 Q CB -0.079 28.499 28.738 -0.266 0.000 0.902 282 Q HN 0.362 nan 8.270 nan 0.000 0.425 283 Q N -0.294 119.210 119.800 -0.495 0.000 2.020 283 Q HA 0.023 4.371 4.340 0.014 0.000 0.198 283 Q C 1.824 177.652 176.000 -0.286 0.000 0.974 283 Q CA 0.937 56.441 55.803 -0.498 0.000 0.829 283 Q CB -0.034 28.175 28.738 -0.881 0.000 0.894 283 Q HN 0.370 nan 8.270 nan 0.000 0.433 284 M N 0.462 119.873 119.600 -0.316 0.000 2.495 284 M HA 0.081 4.570 4.480 0.014 0.000 0.237 284 M C 1.502 177.760 176.300 -0.069 0.000 1.131 284 M CA 0.181 55.373 55.300 -0.180 0.000 1.032 284 M CB -0.385 32.045 32.600 -0.283 0.000 1.513 284 M HN 0.003 nan 8.290 nan 0.000 0.488 285 K N 2.165 122.516 120.400 -0.082 0.000 2.023 285 K HA -0.210 4.119 4.320 0.014 0.000 0.227 285 K C 0.638 177.233 176.600 -0.008 0.000 1.054 285 K CA 2.112 58.377 56.287 -0.037 0.000 0.977 285 K CB -0.055 32.412 32.500 -0.056 0.000 0.733 285 K HN 0.255 nan 8.250 nan 0.000 0.451 286 D N -0.524 119.869 120.400 -0.013 0.000 2.413 286 D HA 0.030 4.678 4.640 0.014 0.000 0.237 286 D C -0.651 175.670 176.300 0.035 0.000 1.171 286 D CA 0.169 54.176 54.000 0.011 0.000 0.839 286 D CB -0.568 40.234 40.800 0.004 0.000 0.950 286 D HN 0.127 nan 8.370 nan 0.000 0.499 287 C N 1.461 120.779 119.300 0.030 0.000 2.281 287 C HA 0.259 4.728 4.460 0.014 0.000 0.325 287 C C 1.922 176.914 174.990 0.002 0.000 1.282 287 C CA -0.425 58.613 59.018 0.033 0.000 1.640 287 C CB 0.103 27.839 27.740 -0.005 0.000 2.288 287 C HN 0.415 nan 8.230 nan 0.000 0.507 288 T N 2.403 116.994 114.554 0.061 0.000 3.148 288 T HA 0.013 4.371 4.350 0.014 0.000 0.253 288 T C 0.679 175.247 174.700 -0.220 0.000 1.134 288 T CA 0.134 62.269 62.100 0.058 0.000 1.051 288 T CB -0.372 68.646 68.868 0.249 0.000 0.959 288 T HN 0.697 nan 8.240 nan 0.000 0.525 289 V N 1.777 121.186 119.914 -0.841 0.000 2.694 289 V HA 0.184 4.313 4.120 0.014 0.000 0.306 289 V C 0.379 176.177 176.094 -0.493 0.000 1.054 289 V CA -0.047 61.401 62.300 -1.420 0.000 1.161 289 V CB 0.426 31.440 31.823 -1.349 0.000 0.916 289 V HN 0.540 nan 8.190 nan 0.000 0.490 290 K N 6.721 126.868 120.400 -0.422 0.000 2.357 290 K HA 0.343 4.672 4.320 0.014 0.000 0.251 290 K C -0.905 175.314 176.600 -0.636 0.000 1.069 290 K CA -0.477 55.627 56.287 -0.305 0.000 0.994 290 K CB 0.200 32.571 32.500 -0.214 0.000 1.411 290 K HN 0.632 nan 8.250 nan 0.000 0.450 291 F N 2.049 121.842 119.950 -0.261 0.000 2.410 291 F HA 0.241 4.776 4.527 0.014 0.000 0.334 291 F C 1.269 176.918 175.800 -0.252 0.000 1.134 291 F CA -0.302 57.544 58.000 -0.257 0.000 1.227 291 F CB 0.639 39.705 39.000 0.111 0.000 1.194 291 F HN 0.348 nan 8.300 nan 0.000 0.571 292 R N 3.561 124.042 120.500 -0.032 0.000 2.543 292 R HA 0.208 4.557 4.340 0.014 0.000 0.277 292 R C 0.034 176.367 176.300 0.055 0.000 1.074 292 R CA -0.596 55.494 56.100 -0.016 0.000 1.076 292 R CB 0.557 30.863 30.300 0.009 0.000 0.993 292 R HN 0.792 nan 8.270 nan 0.000 0.459 293 M N 3.594 123.211 119.600 0.029 0.000 2.228 293 M HA 0.128 4.616 4.480 0.014 0.000 0.351 293 M C 0.098 176.427 176.300 0.049 0.000 1.233 293 M CA 0.293 55.613 55.300 0.033 0.000 1.129 293 M CB 0.850 33.462 32.600 0.020 0.000 1.604 293 M HN 0.870 nan 8.290 nan 0.000 0.457 294 E N 0.000 120.234 120.200 0.056 0.000 2.725 294 E HA 0.000 4.358 4.350 0.014 0.000 0.291 294 E CA 0.000 56.449 56.400 0.082 0.000 0.976 294 E CB 0.000 29.774 29.700 0.123 0.000 0.812 294 E HN 0.000 nan 8.360 nan 0.000 0.440