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 1qkp_1_A DATA FIRST_RESID 5 DATA SEQUENCE TGRPEWIWLA LGTALMGLGT LYFLVKGMGV SDPDAKKFYA ITTLVPAIAF DATA SEQUENCE TMYLSMLLGY GLTMVPFGGE QNPIYWARYA DWLFTTPLLL LDLALLVDAD DATA SEQUENCE QGTILALVGA DGIMIGTGLV GALTKVYSYR FVWWAISTAA MLYILYVLFF DATA SEQUENCE GFTSKAESMR PEVASTFKVL RNVTVVLWSA YPVVWLIGSE GAGIVPLNIE DATA SEQUENCE TLLFMVLDVS AKVGFGLILL RSRAIFGE 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.764 174.700 0.106 0.000 1.109 5 T CA 0.000 62.129 62.100 0.049 0.000 1.349 5 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 6 G N 1.294 110.136 108.800 0.070 0.000 3.106 6 G HA2 0.256 4.217 3.960 0.001 0.000 0.230 6 G HA3 0.256 4.217 3.960 0.001 0.000 0.230 6 G C 0.727 175.711 174.900 0.141 0.000 0.949 6 G CA 0.386 45.566 45.100 0.132 0.000 1.827 6 G HN 0.468 nan 8.290 nan 0.000 0.573 7 R N -0.876 119.728 120.500 0.174 0.000 5.102 7 R HA 0.110 4.451 4.340 0.001 0.000 0.103 7 R C -0.938 175.537 176.300 0.293 0.000 0.765 7 R CA 0.327 56.541 56.100 0.191 0.000 0.959 7 R CB -1.017 29.350 30.300 0.111 0.000 1.436 7 R HN 0.076 nan 8.270 nan 0.000 0.396 8 P HA -0.190 nan 4.420 nan 0.000 0.217 8 P C 0.866 178.194 177.300 0.046 0.000 1.158 8 P CA 1.632 64.819 63.100 0.145 0.000 0.887 8 P CB -0.122 31.649 31.700 0.118 0.000 0.792 9 E N 0.079 120.349 120.200 0.116 0.000 2.526 9 E HA -0.151 4.200 4.350 0.001 0.000 0.198 9 E C 1.689 178.267 176.600 -0.038 0.000 1.091 9 E CA 0.357 56.807 56.400 0.085 0.000 0.880 9 E CB -1.340 28.502 29.700 0.237 0.000 0.873 9 E HN 0.574 nan 8.360 nan 0.000 0.527 10 W N 0.831 122.088 121.300 -0.072 0.000 2.342 10 W HA -0.190 4.471 4.660 0.001 0.000 0.297 10 W C 1.431 177.858 176.519 -0.153 0.000 1.213 10 W CA 0.478 57.777 57.345 -0.076 0.000 1.251 10 W CB -0.799 28.626 29.460 -0.059 0.000 1.136 10 W HN 0.070 nan 8.180 nan 0.000 0.526 11 I N 1.010 120.672 120.570 -1.514 0.000 2.286 11 I HA -0.146 4.025 4.170 0.001 0.000 0.248 11 I C 2.177 177.818 176.117 -0.792 0.000 1.115 11 I CA 1.336 61.656 61.300 -1.634 0.000 1.392 11 I CB -0.890 35.963 38.000 -1.911 0.000 1.065 11 I HN 0.039 nan 8.210 nan 0.000 0.418 12 W N -0.880 120.261 121.300 -0.266 0.000 2.402 12 W HA -0.127 4.534 4.660 0.001 0.000 0.286 12 W C 2.157 178.669 176.519 -0.012 0.000 1.221 12 W CA -0.340 56.937 57.345 -0.114 0.000 1.257 12 W CB -0.423 28.999 29.460 -0.064 0.000 1.120 12 W HN 0.103 nan 8.180 nan 0.000 0.551 13 L N 0.634 121.962 121.223 0.176 0.000 2.072 13 L HA -0.044 4.297 4.340 0.001 0.000 0.205 13 L C 2.508 179.498 176.870 0.200 0.000 1.079 13 L CA 2.014 56.993 54.840 0.232 0.000 0.752 13 L CB -1.691 40.433 42.059 0.110 0.000 0.906 13 L HN 0.009 nan 8.230 nan 0.000 0.436 14 A N -1.249 121.645 122.820 0.124 0.000 1.929 14 A HA -0.140 4.181 4.320 0.001 0.000 0.216 14 A C 2.351 179.980 177.584 0.075 0.000 1.176 14 A CA 1.250 53.370 52.037 0.138 0.000 0.628 14 A CB -0.618 18.518 19.000 0.228 0.000 0.816 14 A HN 0.360 nan 8.150 nan 0.000 0.444 15 L N -0.739 120.497 121.223 0.022 0.000 2.056 15 L HA -0.090 4.251 4.340 0.001 0.000 0.207 15 L C 2.618 179.481 176.870 -0.012 0.000 1.078 15 L CA 1.287 56.141 54.840 0.023 0.000 0.749 15 L CB -0.606 41.494 42.059 0.069 0.000 0.901 15 L HN 0.481 nan 8.230 nan 0.000 0.433 16 G N -1.287 107.475 108.800 -0.064 0.000 2.418 16 G HA2 -0.248 3.713 3.960 0.001 0.000 0.217 16 G HA3 -0.248 3.713 3.960 0.001 0.000 0.217 16 G C 1.458 176.181 174.900 -0.294 0.000 1.158 16 G CA 1.170 46.026 45.100 -0.406 0.000 0.771 16 G HN 0.309 nan 8.290 nan 0.000 0.545 17 T N 1.734 116.277 114.554 -0.018 0.000 2.684 17 T HA -0.043 4.308 4.350 0.001 0.000 0.267 17 T C 2.825 177.660 174.700 0.225 0.000 1.036 17 T CA 1.707 63.887 62.100 0.133 0.000 1.148 17 T CB -0.440 68.502 68.868 0.124 0.000 0.863 17 T HN 0.373 nan 8.240 nan 0.000 0.436 18 A N 1.137 124.038 122.820 0.135 0.000 1.902 18 A HA 0.010 4.330 4.320 0.001 0.000 0.217 18 A C 2.323 179.938 177.584 0.052 0.000 1.181 18 A CA 1.235 53.337 52.037 0.108 0.000 0.623 18 A CB -0.838 18.203 19.000 0.069 0.000 0.818 18 A HN 0.484 nan 8.150 nan 0.000 0.443 19 L N -1.153 120.075 121.223 0.009 0.000 2.093 19 L HA -0.169 4.171 4.340 0.001 0.000 0.208 19 L C 2.745 179.605 176.870 -0.017 0.000 1.085 19 L CA 0.864 55.689 54.840 -0.025 0.000 0.755 19 L CB -0.479 41.551 42.059 -0.048 0.000 0.904 19 L HN 0.333 nan 8.230 nan 0.000 0.435 20 M N -0.419 119.195 119.600 0.023 0.000 2.200 20 M HA -0.044 4.437 4.480 0.001 0.000 0.265 20 M C 2.393 178.734 176.300 0.069 0.000 1.066 20 M CA 1.667 57.018 55.300 0.086 0.000 1.127 20 M CB -1.684 31.026 32.600 0.183 0.000 1.379 20 M HN 0.263 nan 8.290 nan 0.000 0.420 21 G N 0.138 108.985 108.800 0.078 0.000 2.402 21 G HA2 -0.130 3.831 3.960 0.001 0.000 0.216 21 G HA3 -0.130 3.831 3.960 0.001 0.000 0.216 21 G C 1.704 176.496 174.900 -0.180 0.000 1.162 21 G CA 0.375 45.329 45.100 -0.243 0.000 0.777 21 G HN 0.383 nan 8.290 nan 0.000 0.539 22 L N 0.687 121.852 121.223 -0.098 0.000 2.093 22 L HA 0.051 4.392 4.340 0.001 0.000 0.208 22 L C 3.139 179.930 176.870 -0.133 0.000 1.085 22 L CA 0.907 55.690 54.840 -0.095 0.000 0.755 22 L CB -0.537 41.478 42.059 -0.073 0.000 0.904 22 L HN 0.326 nan 8.230 nan 0.000 0.435 23 G N -0.797 107.894 108.800 -0.182 0.000 2.402 23 G HA2 -0.215 3.746 3.960 0.001 0.000 0.216 23 G HA3 -0.215 3.746 3.960 0.001 0.000 0.216 23 G C 1.575 176.197 174.900 -0.463 0.000 1.162 23 G CA 1.176 46.037 45.100 -0.398 0.000 0.777 23 G HN 0.254 nan 8.290 nan 0.000 0.539 24 T N 1.533 115.988 114.554 -0.165 0.000 2.684 24 T HA -0.069 4.281 4.350 0.001 0.000 0.267 24 T C 2.430 177.120 174.700 -0.016 0.000 1.036 24 T CA 1.052 63.142 62.100 -0.017 0.000 1.148 24 T CB -0.244 68.607 68.868 -0.028 0.000 0.863 24 T HN 0.150 nan 8.240 nan 0.000 0.436 25 L N -0.468 120.715 121.223 -0.066 0.000 2.046 25 L HA -0.095 4.246 4.340 0.001 0.000 0.208 25 L C 2.408 179.290 176.870 0.021 0.000 1.077 25 L CA 1.498 56.321 54.840 -0.028 0.000 0.747 25 L CB -0.626 41.406 42.059 -0.046 0.000 0.896 25 L HN 0.254 nan 8.230 nan 0.000 0.432 26 Y N 0.491 120.713 120.300 -0.130 0.000 2.114 26 Y HA -0.290 4.260 4.550 0.001 0.000 0.284 26 Y C 2.373 178.326 175.900 0.089 0.000 1.143 26 Y CA 1.428 59.477 58.100 -0.084 0.000 1.135 26 Y CB -0.446 37.888 38.460 -0.210 0.000 0.980 26 Y HN -0.028 nan 8.280 nan 0.000 0.499 27 F N -0.140 119.821 119.950 0.018 0.000 2.161 27 F HA -0.220 4.308 4.527 0.001 0.000 0.300 27 F C 2.385 178.201 175.800 0.027 0.000 1.089 27 F CA 1.030 59.040 58.000 0.017 0.000 1.282 27 F CB -1.404 37.678 39.000 0.136 0.000 1.010 27 F HN 0.111 nan 8.300 nan 0.000 0.485 28 L N -0.812 120.521 121.223 0.184 0.000 2.017 28 L HA -0.221 4.120 4.340 0.001 0.000 0.208 28 L C 2.423 179.295 176.870 0.004 0.000 1.073 28 L CA 0.942 55.834 54.840 0.087 0.000 0.745 28 L CB -0.726 41.364 42.059 0.051 0.000 0.894 28 L HN -0.052 nan 8.230 nan 0.000 0.432 29 V N -0.189 119.707 119.914 -0.029 0.000 2.307 29 V HA -0.316 3.805 4.120 0.001 0.000 0.245 29 V C 2.485 178.515 176.094 -0.107 0.000 1.045 29 V CA 1.908 64.173 62.300 -0.060 0.000 1.024 29 V CB -0.560 31.237 31.823 -0.043 0.000 0.651 29 V HN 0.426 nan 8.190 nan 0.000 0.449 30 K N 0.368 120.663 120.400 -0.176 0.000 2.103 30 K HA -0.178 4.143 4.320 0.001 0.000 0.207 30 K C 1.980 178.459 176.600 -0.202 0.000 1.048 30 K CA 1.682 57.873 56.287 -0.159 0.000 0.930 30 K CB -0.542 31.835 32.500 -0.204 0.000 0.716 30 K HN 0.534 nan 8.250 nan 0.000 0.444 31 G N 0.292 108.922 108.800 -0.284 0.000 2.744 31 G HA2 -0.138 3.823 3.960 0.001 0.000 0.211 31 G HA3 -0.138 3.823 3.960 0.001 0.000 0.211 31 G C 1.253 175.903 174.900 -0.418 0.000 1.143 31 G CA 0.077 44.718 45.100 -0.766 0.000 0.788 31 G HN 0.207 nan 8.290 nan 0.000 0.534 32 M N 0.755 120.226 119.600 -0.216 0.000 2.159 32 M HA -0.001 4.480 4.480 0.001 0.000 0.263 32 M C 1.959 178.181 176.300 -0.130 0.000 1.063 32 M CA 1.046 56.266 55.300 -0.134 0.000 1.110 32 M CB -0.057 32.495 32.600 -0.079 0.000 1.374 32 M HN 0.210 nan 8.290 nan 0.000 0.411 33 G N 1.235 109.951 108.800 -0.139 0.000 3.209 33 G HA2 0.419 4.380 3.960 0.001 0.000 0.274 33 G HA3 0.419 4.380 3.960 0.001 0.000 0.274 33 G C -0.832 174.006 174.900 -0.104 0.000 0.850 33 G CA -0.162 44.886 45.100 -0.086 0.000 1.907 33 G HN 0.153 nan 8.290 nan 0.000 0.591 34 V N 0.755 120.600 119.914 -0.115 0.000 2.653 34 V HA 0.245 4.366 4.120 0.001 0.000 0.298 34 V C 0.259 176.338 176.094 -0.025 0.000 1.097 34 V CA -0.470 61.777 62.300 -0.088 0.000 0.908 34 V CB 1.476 33.125 31.823 -0.291 0.000 1.024 34 V HN 0.447 nan 8.190 nan 0.000 0.435 35 S N 1.626 117.353 115.700 0.045 0.000 2.641 35 S HA 0.076 4.547 4.470 0.001 0.000 0.239 35 S C 0.560 175.196 174.600 0.060 0.000 1.081 35 S CA -0.025 58.200 58.200 0.042 0.000 0.904 35 S CB 0.145 63.374 63.200 0.048 0.000 0.803 35 S HN 0.938 nan 8.310 nan 0.000 0.510 36 D N 3.044 123.512 120.400 0.113 0.000 2.520 36 D HA 0.065 4.706 4.640 0.001 0.000 0.243 36 D C -1.788 174.543 176.300 0.050 0.000 1.160 36 D CA -1.240 52.827 54.000 0.112 0.000 0.877 36 D CB 0.886 41.814 40.800 0.213 0.000 1.150 36 D HN -0.033 nan 8.370 nan 0.000 0.494 37 P HA -0.158 nan 4.420 nan 0.000 0.214 37 P C 0.697 177.999 177.300 0.004 0.000 1.163 37 P CA 1.137 64.246 63.100 0.016 0.000 0.889 37 P CB 0.199 31.907 31.700 0.014 0.000 0.790 38 D N -1.052 119.358 120.400 0.017 0.000 2.149 38 D HA -0.069 4.572 4.640 0.001 0.000 0.201 38 D C 1.966 178.313 176.300 0.079 0.000 0.972 38 D CA 1.333 55.344 54.000 0.018 0.000 0.835 38 D CB -0.434 40.408 40.800 0.070 0.000 0.966 38 D HN 0.060 nan 8.370 nan 0.000 0.476 39 A N 1.435 124.258 122.820 0.005 0.000 1.972 39 A HA -0.210 4.111 4.320 0.001 0.000 0.219 39 A C 2.075 179.745 177.584 0.144 0.000 1.169 39 A CA 1.337 53.324 52.037 -0.084 0.000 0.635 39 A CB -0.332 18.351 19.000 -0.528 0.000 0.810 39 A HN 0.138 nan 8.150 nan 0.000 0.446 40 K N -0.168 120.279 120.400 0.078 0.000 2.097 40 K HA -0.113 4.208 4.320 0.001 0.000 0.206 40 K C 2.055 178.699 176.600 0.074 0.000 1.049 40 K CA 1.531 57.868 56.287 0.084 0.000 0.933 40 K CB -0.140 32.374 32.500 0.022 0.000 0.717 40 K HN 0.416 nan 8.250 nan 0.000 0.442 41 K N 0.076 120.465 120.400 -0.019 0.000 2.026 41 K HA -0.112 4.209 4.320 0.001 0.000 0.208 41 K C 1.974 178.495 176.600 -0.132 0.000 1.048 41 K CA 1.476 57.686 56.287 -0.128 0.000 0.929 41 K CB -0.179 32.148 32.500 -0.288 0.000 0.713 41 K HN 0.024 nan 8.250 nan 0.000 0.439 42 F N -0.330 119.593 119.950 -0.044 0.000 2.171 42 F HA -0.180 4.348 4.527 0.001 0.000 0.300 42 F C 2.092 177.803 175.800 -0.147 0.000 1.090 42 F CA 1.208 59.144 58.000 -0.107 0.000 1.293 42 F CB -0.517 38.366 39.000 -0.195 0.000 1.013 42 F HN 0.041 nan 8.300 nan 0.000 0.486 43 Y N -0.471 119.870 120.300 0.067 0.000 2.220 43 Y HA -0.093 4.458 4.550 0.002 0.000 0.291 43 Y C 2.458 178.360 175.900 0.004 0.000 1.129 43 Y CA 1.050 59.148 58.100 -0.003 0.000 1.161 43 Y CB -0.896 37.554 38.460 -0.017 0.000 0.997 43 Y HN -0.003 nan 8.280 nan 0.000 0.522 44 A N 0.166 123.082 122.820 0.160 0.000 1.877 44 A HA -0.167 4.154 4.320 0.001 0.000 0.216 44 A C 2.221 179.848 177.584 0.071 0.000 1.186 44 A CA 1.831 53.925 52.037 0.095 0.000 0.620 44 A CB -1.047 17.984 19.000 0.051 0.000 0.822 44 A HN 0.448 nan 8.150 nan 0.000 0.443 45 I N -0.425 120.171 120.570 0.044 0.000 2.142 45 I HA -0.235 3.936 4.170 0.001 0.000 0.240 45 I C 2.562 178.715 176.117 0.060 0.000 1.078 45 I CA 1.879 63.205 61.300 0.043 0.000 1.343 45 I CB -0.773 37.240 38.000 0.023 0.000 1.046 45 I HN 0.256 nan 8.210 nan 0.000 0.405 46 T N -0.296 114.276 114.554 0.031 0.000 2.833 46 T HA -0.137 4.213 4.350 0.001 0.000 0.269 46 T C 1.844 176.559 174.700 0.026 0.000 1.054 46 T CA 1.825 63.906 62.100 -0.032 0.000 1.135 46 T CB -0.313 68.417 68.868 -0.229 0.000 0.869 46 T HN 0.367 nan 8.240 nan 0.000 0.466 47 T N 1.986 116.603 114.554 0.104 0.000 2.942 47 T HA 0.092 4.443 4.350 0.001 0.000 0.265 47 T C 1.808 176.644 174.700 0.226 0.000 1.062 47 T CA 0.355 62.619 62.100 0.274 0.000 1.139 47 T CB -0.294 68.730 68.868 0.259 0.000 0.883 47 T HN 0.117 nan 8.240 nan 0.000 0.468 48 L N 1.457 122.772 121.223 0.153 0.000 2.141 48 L HA 0.020 4.361 4.340 0.001 0.000 0.209 48 L C 2.292 179.253 176.870 0.151 0.000 1.094 48 L CA 1.212 56.130 54.840 0.129 0.000 0.763 48 L CB -0.626 41.489 42.059 0.092 0.000 0.908 48 L HN 0.042 nan 8.230 nan 0.000 0.437 49 V N 0.690 120.703 119.914 0.164 0.000 2.255 49 V HA -0.197 3.924 4.120 0.001 0.000 0.247 49 V C -0.140 176.081 176.094 0.210 0.000 1.051 49 V CA 2.393 64.797 62.300 0.172 0.000 1.018 49 V CB -1.655 30.253 31.823 0.141 0.000 0.641 49 V HN 0.379 nan 8.190 nan 0.000 0.445 50 P HA -0.037 nan 4.420 nan 0.000 0.219 50 P C 1.592 179.038 177.300 0.243 0.000 1.150 50 P CA 1.615 64.864 63.100 0.248 0.000 0.814 50 P CB -0.119 31.738 31.700 0.261 0.000 0.787 51 A N -0.051 122.899 122.820 0.215 0.000 1.877 51 A HA -0.180 4.140 4.320 0.001 0.000 0.216 51 A C 2.105 179.843 177.584 0.256 0.000 1.186 51 A CA 1.493 53.654 52.037 0.207 0.000 0.620 51 A CB -1.523 17.563 19.000 0.144 0.000 0.822 51 A HN 0.018 nan 8.150 nan 0.000 0.443 52 I N -0.048 120.639 120.570 0.195 0.000 2.163 52 I HA -0.221 3.949 4.170 0.001 0.000 0.240 52 I C 2.994 179.220 176.117 0.180 0.000 1.081 52 I CA 1.489 62.886 61.300 0.162 0.000 1.353 52 I CB -1.684 36.407 38.000 0.151 0.000 1.054 52 I HN 0.362 nan 8.210 nan 0.000 0.407 53 A N 0.722 123.674 122.820 0.221 0.000 1.940 53 A HA -0.282 4.039 4.320 0.001 0.000 0.219 53 A C 2.302 180.059 177.584 0.290 0.000 1.176 53 A CA 1.644 53.836 52.037 0.257 0.000 0.631 53 A CB -1.157 18.024 19.000 0.302 0.000 0.814 53 A HN 0.429 nan 8.150 nan 0.000 0.446 54 F N 2.162 122.203 119.950 0.151 0.000 2.095 54 F HA -0.233 4.293 4.527 -0.000 0.000 0.298 54 F C 2.666 178.534 175.800 0.113 0.000 1.104 54 F CA 2.640 60.715 58.000 0.125 0.000 1.232 54 F CB -0.891 38.156 39.000 0.078 0.000 0.987 54 F HN 0.334 nan 8.300 nan 0.000 0.475 55 T N -1.535 112.946 114.554 -0.121 0.000 2.788 55 T HA -0.198 4.153 4.350 0.001 0.000 0.268 55 T C 1.919 176.489 174.700 -0.217 0.000 1.044 55 T CA 1.513 63.463 62.100 -0.250 0.000 1.139 55 T CB -0.444 68.412 68.868 -0.020 0.000 0.867 55 T HN 0.247 nan 8.240 nan 0.000 0.454 56 M N -0.171 119.356 119.600 -0.123 0.000 2.200 56 M HA 0.155 4.636 4.480 0.001 0.000 0.265 56 M C 2.093 178.223 176.300 -0.285 0.000 1.066 56 M CA 1.064 56.249 55.300 -0.191 0.000 1.127 56 M CB -1.238 31.248 32.600 -0.189 0.000 1.379 56 M HN 0.302 nan 8.290 nan 0.000 0.420 57 Y N 0.375 120.548 120.300 -0.211 0.000 2.242 57 Y HA -0.213 4.338 4.550 0.001 0.000 0.291 57 Y C 2.327 178.101 175.900 -0.210 0.000 1.137 57 Y CA 1.189 59.175 58.100 -0.190 0.000 1.181 57 Y CB -0.345 38.048 38.460 -0.111 0.000 0.989 57 Y HN 0.113 nan 8.280 nan 0.000 0.527 58 L N -0.289 120.813 121.223 -0.201 0.000 2.056 58 L HA -0.165 4.176 4.340 0.001 0.000 0.207 58 L C 2.549 179.334 176.870 -0.142 0.000 1.078 58 L CA 2.111 56.816 54.840 -0.225 0.000 0.749 58 L CB -1.081 40.709 42.059 -0.449 0.000 0.901 58 L HN 0.249 nan 8.230 nan 0.000 0.433 59 S N -0.972 114.631 115.700 -0.162 0.000 2.382 59 S HA -0.247 4.224 4.470 0.001 0.000 0.228 59 S C 1.965 176.531 174.600 -0.056 0.000 1.027 59 S CA 1.628 59.779 58.200 -0.082 0.000 0.991 59 S CB -0.619 62.531 63.200 -0.084 0.000 0.823 59 S HN 0.537 nan 8.310 nan 0.000 0.469 60 M N 0.306 119.822 119.600 -0.141 0.000 2.156 60 M HA 0.086 4.566 4.480 0.001 0.000 0.264 60 M C 2.307 178.630 176.300 0.039 0.000 1.067 60 M CA 1.140 56.398 55.300 -0.069 0.000 1.131 60 M CB -0.556 31.835 32.600 -0.348 0.000 1.368 60 M HN 0.401 nan 8.290 nan 0.000 0.416 61 L N 1.013 122.236 121.223 -0.001 0.000 2.042 61 L HA -0.147 4.194 4.340 0.001 0.000 0.210 61 L C 1.934 178.850 176.870 0.076 0.000 1.076 61 L CA 1.849 56.732 54.840 0.072 0.000 0.749 61 L CB -0.456 41.651 42.059 0.080 0.000 0.893 61 L HN 0.260 nan 8.230 nan 0.000 0.432 62 L N -0.861 120.389 121.223 0.046 0.000 2.552 62 L HA 0.183 4.524 4.340 0.001 0.000 0.227 62 L C 1.715 178.627 176.870 0.070 0.000 1.146 62 L CA 0.635 55.503 54.840 0.047 0.000 0.858 62 L CB -0.752 41.327 42.059 0.033 0.000 0.969 62 L HN 0.598 nan 8.230 nan 0.000 0.451 63 G N -0.887 107.965 108.800 0.087 0.000 2.195 63 G HA2 -0.401 3.560 3.960 0.001 0.000 0.246 63 G HA3 -0.401 3.560 3.960 0.001 0.000 0.246 63 G C 0.664 175.591 174.900 0.046 0.000 0.984 63 G CA 0.439 45.581 45.100 0.069 0.000 0.633 63 G HN 0.343 nan 8.290 nan 0.000 0.525 64 Y N 1.349 121.634 120.300 -0.025 0.000 2.200 64 Y HA 0.226 4.778 4.550 0.003 0.000 0.290 64 Y C 2.434 178.288 175.900 -0.077 0.000 1.137 64 Y CA 2.435 60.532 58.100 -0.005 0.000 1.163 64 Y CB -0.234 38.226 38.460 -0.000 0.000 0.988 64 Y HN 0.245 nan 8.280 nan 0.000 0.518 65 G N 0.304 108.958 108.800 -0.244 0.000 3.332 65 G HA2 0.214 4.175 3.960 0.001 0.000 0.242 65 G HA3 0.214 4.175 3.960 0.001 0.000 0.242 65 G C -0.619 173.775 174.900 -0.844 0.000 1.276 65 G CA -0.075 44.471 45.100 -0.922 0.000 0.988 65 G HN 0.213 nan 8.290 nan 0.000 0.517 66 L N -0.065 120.913 121.223 -0.408 0.000 2.346 66 L HA 0.858 5.199 4.340 0.001 0.000 0.274 66 L C -0.461 176.352 176.870 -0.095 0.000 1.007 66 L CA -0.387 54.220 54.840 -0.387 0.000 0.818 66 L CB 2.615 44.367 42.059 -0.512 0.000 1.284 66 L HN -0.061 nan 8.230 nan 0.000 0.424 67 T N 4.321 118.863 114.554 -0.020 0.000 2.843 67 T HA 0.614 4.965 4.350 0.001 0.000 0.302 67 T C -1.194 173.494 174.700 -0.020 0.000 1.232 67 T CA -0.735 61.397 62.100 0.053 0.000 1.009 67 T CB 1.002 69.982 68.868 0.186 0.000 1.254 67 T HN 0.521 nan 8.240 nan 0.000 0.504 68 M N 3.284 122.867 119.600 -0.027 0.000 2.238 68 M HA 0.531 5.012 4.480 0.001 0.000 0.350 68 M C -0.898 175.393 176.300 -0.015 0.000 1.138 68 M CA -0.781 54.493 55.300 -0.043 0.000 1.040 68 M CB 1.145 33.709 32.600 -0.060 0.000 1.639 68 M HN 0.334 nan 8.290 nan 0.000 0.451 69 V N 5.938 125.850 119.914 -0.005 0.000 2.444 69 V HA 0.456 4.577 4.120 0.001 0.000 0.294 69 V C -2.224 173.860 176.094 -0.017 0.000 1.022 69 V CA -1.459 60.880 62.300 0.065 0.000 0.850 69 V CB 2.103 34.062 31.823 0.226 0.000 0.992 69 V HN 0.625 nan 8.190 nan 0.000 0.426 70 P HA 0.520 nan 4.420 nan 0.000 0.287 70 P C -1.195 176.172 177.300 0.112 0.000 1.281 70 P CA -0.014 63.059 63.100 -0.046 0.000 0.781 70 P CB 0.792 32.486 31.700 -0.010 0.000 0.903 71 F N -1.142 118.819 119.950 0.018 0.000 2.769 71 F HA 0.540 5.068 4.527 0.001 0.000 0.313 71 F C 0.653 176.458 175.800 0.009 0.000 1.146 71 F CA -0.272 57.755 58.000 0.045 0.000 0.934 71 F CB 0.073 39.135 39.000 0.104 0.000 1.283 71 F HN 0.536 nan 8.300 nan 0.000 0.443 72 G N 0.178 109.168 108.800 0.318 0.000 2.228 72 G HA2 0.201 4.162 3.960 0.001 0.000 0.270 72 G HA3 0.201 4.162 3.960 0.001 0.000 0.270 72 G C 1.482 176.346 174.900 -0.060 0.000 0.976 72 G CA 1.230 46.347 45.100 0.027 0.000 0.636 72 G HN 2.973 nan 8.290 nan 0.000 0.542 73 G N -1.254 107.517 108.800 -0.048 0.000 2.151 73 G HA2 0.129 4.090 3.960 0.001 0.000 0.156 73 G HA3 0.129 4.090 3.960 0.001 0.000 0.156 73 G C -0.283 174.551 174.900 -0.109 0.000 1.017 73 G CA 0.844 45.904 45.100 -0.067 0.000 0.686 73 G HN 1.196 nan 8.290 nan 0.000 0.503 74 E N -1.335 118.759 120.200 -0.177 0.000 2.449 74 E HA 0.544 4.894 4.350 0.001 0.000 0.278 74 E C -0.982 175.456 176.600 -0.271 0.000 0.992 74 E CA -1.095 55.180 56.400 -0.209 0.000 0.807 74 E CB 1.131 30.694 29.700 -0.228 0.000 1.350 74 E HN 0.007 nan 8.360 nan 0.000 0.462 75 Q N 1.586 121.258 119.800 -0.213 0.000 2.456 75 Q HA 0.287 4.628 4.340 0.001 0.000 0.234 75 Q C -1.651 174.210 176.000 -0.231 0.000 1.061 75 Q CA -0.222 55.464 55.803 -0.194 0.000 0.896 75 Q CB 0.206 28.873 28.738 -0.118 0.000 1.233 75 Q HN 0.296 nan 8.270 nan 0.000 0.506 76 N N 5.159 123.655 118.700 -0.340 0.000 2.419 76 N HA 0.336 5.076 4.740 0.001 0.000 0.264 76 N C -2.554 172.882 175.510 -0.124 0.000 1.031 76 N CA -1.533 51.343 53.050 -0.291 0.000 0.951 76 N CB 1.038 39.187 38.487 -0.563 0.000 1.101 76 N HN 0.349 nan 8.380 nan 0.000 0.488 77 P HA 0.110 nan 4.420 nan 0.000 0.271 77 P C -0.793 176.459 177.300 -0.081 0.000 1.233 77 P CA 0.168 63.200 63.100 -0.114 0.000 0.764 77 P CB 0.676 32.300 31.700 -0.126 0.000 0.825 78 I N 4.953 125.475 120.570 -0.080 0.000 2.410 78 I HA 0.197 4.368 4.170 0.001 0.000 0.286 78 I C -0.072 176.025 176.117 -0.034 0.000 1.009 78 I CA -1.102 60.218 61.300 0.033 0.000 1.111 78 I CB 1.124 39.216 38.000 0.153 0.000 1.262 78 I HN 0.285 nan 8.210 nan 0.000 0.443 79 Y N 6.114 126.441 120.300 0.046 0.000 2.616 79 Y HA 0.047 4.598 4.550 0.001 0.000 0.350 79 Y C 1.344 177.211 175.900 -0.055 0.000 1.119 79 Y CA -0.218 57.812 58.100 -0.116 0.000 1.467 79 Y CB 0.335 38.681 38.460 -0.191 0.000 1.287 79 Y HN 0.633 nan 8.280 nan 0.000 0.504 80 W N 0.906 122.279 121.300 0.122 0.000 2.584 80 W HA 0.037 4.697 4.660 0.000 0.000 0.264 80 W C 1.127 177.712 176.519 0.109 0.000 1.264 80 W CA 0.820 58.276 57.345 0.186 0.000 1.306 80 W CB -0.734 28.762 29.460 0.060 0.000 1.110 80 W HN 0.540 nan 8.180 nan 0.000 0.606 81 A N 2.116 124.517 122.820 -0.699 0.000 2.024 81 A HA -0.192 4.129 4.320 0.001 0.000 0.220 81 A C 2.176 179.479 177.584 -0.467 0.000 1.164 81 A CA 1.591 53.203 52.037 -0.709 0.000 0.643 81 A CB -0.773 17.731 19.000 -0.826 0.000 0.806 81 A HN 0.353 nan 8.150 nan 0.000 0.451 82 R N -1.628 118.478 120.500 -0.657 0.000 2.091 82 R HA -0.194 4.147 4.340 0.001 0.000 0.238 82 R C 1.913 177.410 176.300 -1.338 0.000 1.136 82 R CA 1.966 57.301 56.100 -1.275 0.000 0.959 82 R CB -0.563 28.644 30.300 -1.821 0.000 0.856 82 R HN 0.709 nan 8.270 nan 0.000 0.437 83 Y N 0.309 120.307 120.300 -0.502 0.000 2.242 83 Y HA -0.118 4.432 4.550 0.001 0.000 0.291 83 Y C 2.540 178.412 175.900 -0.046 0.000 1.137 83 Y CA 0.919 58.934 58.100 -0.141 0.000 1.181 83 Y CB -0.469 38.012 38.460 0.035 0.000 0.989 83 Y HN 0.122 nan 8.280 nan 0.000 0.527 84 A N 0.051 122.955 122.820 0.140 0.000 1.933 84 A HA -0.233 4.088 4.320 0.001 0.000 0.218 84 A C 1.925 179.616 177.584 0.178 0.000 1.175 84 A CA 2.047 54.212 52.037 0.212 0.000 0.628 84 A CB -0.747 18.457 19.000 0.339 0.000 0.814 84 A HN 0.461 nan 8.150 nan 0.000 0.444 85 D N -1.326 119.065 120.400 -0.014 0.000 2.091 85 D HA -0.160 4.481 4.640 0.001 0.000 0.199 85 D C 1.734 178.113 176.300 0.133 0.000 0.980 85 D CA 1.185 55.199 54.000 0.024 0.000 0.831 85 D CB -0.320 40.358 40.800 -0.203 0.000 0.987 85 D HN 0.523 nan 8.370 nan 0.000 0.460 86 W N 0.621 121.864 121.300 -0.096 0.000 2.374 86 W HA -0.022 4.639 4.660 0.002 0.000 0.288 86 W C 2.195 178.607 176.519 -0.177 0.000 1.218 86 W CA 0.082 57.314 57.345 -0.188 0.000 1.245 86 W CB -1.419 27.858 29.460 -0.305 0.000 1.126 86 W HN 0.137 nan 8.180 nan 0.000 0.545 87 L N -0.503 120.727 121.223 0.011 0.000 2.079 87 L HA -0.203 4.138 4.340 0.001 0.000 0.210 87 L C 1.993 178.621 176.870 -0.404 0.000 1.081 87 L CA 2.055 56.736 54.840 -0.264 0.000 0.752 87 L CB -0.867 40.891 42.059 -0.503 0.000 0.896 87 L HN -0.200 nan 8.230 nan 0.000 0.433 88 F N -1.459 118.544 119.950 0.087 0.000 2.437 88 F HA 0.055 4.584 4.527 0.003 0.000 0.288 88 F C 2.534 178.375 175.800 0.068 0.000 1.085 88 F CA 1.041 59.085 58.000 0.072 0.000 1.430 88 F CB -1.262 37.781 39.000 0.071 0.000 1.120 88 F HN 0.130 nan 8.300 nan 0.000 0.556 89 T N -2.669 112.025 114.554 0.234 0.000 2.857 89 T HA -0.131 4.220 4.350 0.001 0.000 0.266 89 T C 2.035 176.775 174.700 0.068 0.000 1.048 89 T CA 1.603 63.796 62.100 0.154 0.000 1.139 89 T CB -1.151 67.816 68.868 0.165 0.000 0.874 89 T HN 0.320 nan 8.240 nan 0.000 0.455 90 T N 0.729 115.280 114.554 -0.004 0.000 2.777 90 T HA 0.018 4.368 4.350 0.001 0.000 0.266 90 T C -0.156 174.627 174.700 0.138 0.000 1.040 90 T CA 0.960 63.035 62.100 -0.042 0.000 1.141 90 T CB -1.631 67.037 68.868 -0.333 0.000 0.868 90 T HN 0.365 nan 8.240 nan 0.000 0.444 91 P HA 0.076 nan 4.420 nan 0.000 0.219 91 P C 1.747 179.110 177.300 0.105 0.000 1.150 91 P CA 0.700 63.864 63.100 0.106 0.000 0.814 91 P CB -0.230 31.517 31.700 0.077 0.000 0.787 92 L N -1.027 120.259 121.223 0.104 0.000 2.093 92 L HA -0.113 4.228 4.340 0.001 0.000 0.208 92 L C 2.813 179.722 176.870 0.065 0.000 1.085 92 L CA 1.108 56.001 54.840 0.088 0.000 0.755 92 L CB -0.884 41.234 42.059 0.098 0.000 0.904 92 L HN -0.105 nan 8.230 nan 0.000 0.435 93 L N -1.031 120.215 121.223 0.038 0.000 2.093 93 L HA -0.226 4.115 4.340 0.001 0.000 0.208 93 L C 2.435 179.326 176.870 0.035 0.000 1.085 93 L CA 0.670 55.464 54.840 -0.076 0.000 0.755 93 L CB -0.331 41.640 42.059 -0.147 0.000 0.904 93 L HN 0.226 nan 8.230 nan 0.000 0.435 94 L N -0.787 120.487 121.223 0.086 0.000 2.141 94 L HA -0.186 4.155 4.340 0.001 0.000 0.209 94 L C 2.258 179.203 176.870 0.126 0.000 1.094 94 L CA 1.409 56.286 54.840 0.062 0.000 0.763 94 L CB -0.799 41.288 42.059 0.047 0.000 0.908 94 L HN 0.170 nan 8.230 nan 0.000 0.437 95 L N -0.792 120.499 121.223 0.113 0.000 2.093 95 L HA -0.171 4.170 4.340 0.001 0.000 0.208 95 L C 2.104 179.047 176.870 0.120 0.000 1.085 95 L CA 1.625 56.525 54.840 0.100 0.000 0.755 95 L CB -0.718 41.375 42.059 0.058 0.000 0.904 95 L HN 0.229 nan 8.230 nan 0.000 0.435 96 D N -0.632 119.876 120.400 0.180 0.000 2.097 96 D HA -0.176 4.465 4.640 0.001 0.000 0.195 96 D C 2.307 178.854 176.300 0.413 0.000 0.989 96 D CA 1.487 55.678 54.000 0.318 0.000 0.827 96 D CB -0.096 40.965 40.800 0.435 0.000 0.966 96 D HN 0.334 nan 8.370 nan 0.000 0.456 97 L N 0.431 121.895 121.223 0.401 0.000 2.046 97 L HA -0.152 4.188 4.340 0.001 0.000 0.208 97 L C 2.551 179.672 176.870 0.417 0.000 1.077 97 L CA 1.176 56.307 54.840 0.484 0.000 0.747 97 L CB -0.424 41.935 42.059 0.500 0.000 0.896 97 L HN -0.025 nan 8.230 nan 0.000 0.432 98 A N -0.128 122.934 122.820 0.403 0.000 1.898 98 A HA -0.161 4.160 4.320 0.001 0.000 0.216 98 A C 2.148 179.722 177.584 -0.016 0.000 1.181 98 A CA 1.359 53.550 52.037 0.256 0.000 0.620 98 A CB -0.559 18.642 19.000 0.334 0.000 0.819 98 A HN 0.252 nan 8.150 nan 0.000 0.442 99 L N -0.970 120.272 121.223 0.032 0.000 2.083 99 L HA -0.131 4.210 4.340 0.001 0.000 0.209 99 L C 2.359 179.287 176.870 0.096 0.000 1.083 99 L CA 1.339 56.145 54.840 -0.057 0.000 0.752 99 L CB -0.796 41.069 42.059 -0.323 0.000 0.899 99 L HN 0.419 nan 8.230 nan 0.000 0.433 100 L N -0.408 120.982 121.223 0.279 0.000 2.042 100 L HA -0.159 4.181 4.340 0.001 0.000 0.210 100 L C 2.165 178.996 176.870 -0.066 0.000 1.076 100 L CA 2.018 57.001 54.840 0.238 0.000 0.749 100 L CB -0.436 41.744 42.059 0.201 0.000 0.893 100 L HN 0.264 nan 8.230 nan 0.000 0.432 101 V N -3.749 115.979 119.914 -0.309 0.000 3.596 101 V HA 0.244 4.364 4.120 0.001 0.000 0.289 101 V C 0.733 176.585 176.094 -0.402 0.000 1.336 101 V CA 0.517 62.513 62.300 -0.507 0.000 1.137 101 V CB -0.894 30.328 31.823 -1.001 0.000 0.966 101 V HN 0.599 nan 8.190 nan 0.000 0.428 102 D N 0.591 120.831 120.400 -0.267 0.000 2.699 102 D HA -0.157 4.484 4.640 0.001 0.000 0.239 102 D C 0.437 176.586 176.300 -0.251 0.000 1.136 102 D CA 0.808 54.688 54.000 -0.200 0.000 0.668 102 D CB -1.083 39.631 40.800 -0.144 0.000 1.060 102 D HN 1.168 nan 8.370 nan 0.000 0.429 103 A N 1.330 123.946 122.820 -0.340 0.000 2.448 103 A HA 0.353 4.674 4.320 0.001 0.000 0.239 103 A C 0.794 178.306 177.584 -0.120 0.000 1.080 103 A CA 0.318 52.166 52.037 -0.315 0.000 0.779 103 A CB 0.327 19.124 19.000 -0.338 0.000 1.026 103 A HN 0.502 nan 8.150 nan 0.000 0.499 104 D N 1.060 121.420 120.400 -0.066 0.000 2.344 104 D HA 0.039 4.680 4.640 0.001 0.000 0.244 104 D C 0.473 176.783 176.300 0.017 0.000 1.134 104 D CA -0.279 53.708 54.000 -0.022 0.000 0.930 104 D CB 0.669 41.464 40.800 -0.009 0.000 1.175 104 D HN 0.651 nan 8.370 nan 0.000 0.437 105 Q N 0.742 120.550 119.800 0.015 0.000 2.181 105 Q HA -0.103 4.238 4.340 0.001 0.000 0.205 105 Q C 2.141 178.169 176.000 0.047 0.000 0.980 105 Q CA 1.591 57.411 55.803 0.028 0.000 0.862 105 Q CB -0.342 28.406 28.738 0.017 0.000 0.905 105 Q HN 0.795 nan 8.270 nan 0.000 0.429 106 G N 0.515 109.344 108.800 0.048 0.000 2.446 106 G HA2 -0.272 3.688 3.960 0.001 0.000 0.217 106 G HA3 -0.272 3.688 3.960 0.001 0.000 0.217 106 G C 1.390 176.344 174.900 0.090 0.000 1.168 106 G CA 1.400 46.537 45.100 0.061 0.000 0.771 106 G HN 0.283 nan 8.290 nan 0.000 0.551 107 T N 1.196 115.817 114.554 0.111 0.000 2.867 107 T HA 0.030 4.381 4.350 0.001 0.000 0.268 107 T C 2.373 177.166 174.700 0.155 0.000 1.057 107 T CA 0.700 62.894 62.100 0.157 0.000 1.136 107 T CB -0.075 68.939 68.868 0.243 0.000 0.874 107 T HN 0.246 nan 8.240 nan 0.000 0.466 108 I N 0.785 121.439 120.570 0.141 0.000 2.179 108 I HA -0.114 4.057 4.170 0.001 0.000 0.242 108 I C 2.353 178.525 176.117 0.091 0.000 1.088 108 I CA 1.084 62.458 61.300 0.123 0.000 1.357 108 I CB -0.334 37.722 38.000 0.094 0.000 1.051 108 I HN 0.193 nan 8.210 nan 0.000 0.409 109 L N 0.778 122.049 121.223 0.079 0.000 2.083 109 L HA -0.190 4.151 4.340 0.001 0.000 0.209 109 L C 2.691 179.608 176.870 0.078 0.000 1.083 109 L CA 1.634 56.514 54.840 0.066 0.000 0.752 109 L CB -0.285 41.806 42.059 0.053 0.000 0.899 109 L HN 0.206 nan 8.230 nan 0.000 0.433 110 A N -0.038 122.846 122.820 0.107 0.000 1.902 110 A HA -0.173 4.148 4.320 0.001 0.000 0.217 110 A C 2.175 179.874 177.584 0.192 0.000 1.181 110 A CA 1.770 53.900 52.037 0.156 0.000 0.623 110 A CB -0.781 18.360 19.000 0.234 0.000 0.818 110 A HN 0.505 nan 8.150 nan 0.000 0.443 111 L N -0.635 120.670 121.223 0.137 0.000 2.056 111 L HA -0.140 4.201 4.340 0.001 0.000 0.207 111 L C 2.531 179.455 176.870 0.089 0.000 1.078 111 L CA 1.028 55.922 54.840 0.091 0.000 0.749 111 L CB -0.513 41.536 42.059 -0.016 0.000 0.901 111 L HN 0.245 nan 8.230 nan 0.000 0.433 112 V N 0.076 120.035 119.914 0.075 0.000 2.343 112 V HA -0.195 3.926 4.120 0.001 0.000 0.247 112 V C 2.584 178.706 176.094 0.048 0.000 1.051 112 V CA 1.968 64.306 62.300 0.062 0.000 1.036 112 V CB -1.227 30.630 31.823 0.057 0.000 0.654 112 V HN 0.568 nan 8.190 nan 0.000 0.451 113 G N -0.382 108.446 108.800 0.047 0.000 2.404 113 G HA2 -0.171 3.789 3.960 0.001 0.000 0.215 113 G HA3 -0.171 3.789 3.960 0.001 0.000 0.215 113 G C 1.774 176.682 174.900 0.014 0.000 1.174 113 G CA 0.952 46.065 45.100 0.021 0.000 0.780 113 G HN 0.594 nan 8.290 nan 0.000 0.537 114 A N 0.624 123.470 122.820 0.043 0.000 1.933 114 A HA -0.090 4.231 4.320 0.001 0.000 0.218 114 A C 2.102 179.721 177.584 0.057 0.000 1.175 114 A CA 2.075 54.141 52.037 0.048 0.000 0.628 114 A CB -0.472 18.651 19.000 0.205 0.000 0.814 114 A HN 0.367 nan 8.150 nan 0.000 0.444 115 D N -0.360 120.083 120.400 0.071 0.000 2.117 115 D HA -0.084 4.557 4.640 0.001 0.000 0.198 115 D C 2.068 178.370 176.300 0.004 0.000 0.982 115 D CA 1.468 55.502 54.000 0.057 0.000 0.828 115 D CB -0.336 40.514 40.800 0.083 0.000 0.967 115 D HN 0.351 nan 8.370 nan 0.000 0.464 116 G N 0.978 109.775 108.800 -0.005 0.000 2.422 116 G HA2 -0.185 3.776 3.960 0.001 0.000 0.218 116 G HA3 -0.185 3.776 3.960 0.001 0.000 0.218 116 G C 1.973 176.854 174.900 -0.031 0.000 1.146 116 G CA 0.369 45.450 45.100 -0.032 0.000 0.769 116 G HN 0.324 nan 8.290 nan 0.000 0.547 117 I N 0.232 120.789 120.570 -0.021 0.000 2.252 117 I HA -0.154 4.017 4.170 0.001 0.000 0.245 117 I C 2.767 178.872 176.117 -0.021 0.000 1.102 117 I CA 1.205 62.493 61.300 -0.021 0.000 1.385 117 I CB -0.215 37.771 38.000 -0.025 0.000 1.064 117 I HN 0.233 nan 8.210 nan 0.000 0.414 118 M N 0.825 120.411 119.600 -0.024 0.000 2.080 118 M HA -0.248 4.233 4.480 0.001 0.000 0.260 118 M C 2.208 178.484 176.300 -0.040 0.000 1.068 118 M CA 2.066 57.337 55.300 -0.048 0.000 1.109 118 M CB 0.033 32.603 32.600 -0.050 0.000 1.342 118 M HN 0.086 nan 8.290 nan 0.000 0.405 119 I N 0.155 120.716 120.570 -0.015 0.000 2.286 119 I HA -0.093 4.078 4.170 0.001 0.000 0.245 119 I C 2.697 178.853 176.117 0.066 0.000 1.104 119 I CA 1.488 62.834 61.300 0.075 0.000 1.397 119 I CB -2.353 35.689 38.000 0.071 0.000 1.072 119 I HN 0.418 nan 8.210 nan 0.000 0.417 120 G N 1.264 110.054 108.800 -0.017 0.000 2.446 120 G HA2 -0.290 3.671 3.960 0.001 0.000 0.217 120 G HA3 -0.290 3.671 3.960 0.001 0.000 0.217 120 G C 1.706 176.522 174.900 -0.139 0.000 1.168 120 G CA 1.837 46.890 45.100 -0.078 0.000 0.771 120 G HN 0.475 nan 8.290 nan 0.000 0.551 121 T N -1.173 113.331 114.554 -0.082 0.000 2.867 121 T HA 0.097 4.448 4.350 0.001 0.000 0.268 121 T C 2.418 177.063 174.700 -0.091 0.000 1.057 121 T CA 1.507 63.570 62.100 -0.061 0.000 1.136 121 T CB -0.462 68.504 68.868 0.162 0.000 0.874 121 T HN 0.254 nan 8.240 nan 0.000 0.466 122 G N 1.419 110.180 108.800 -0.067 0.000 2.408 122 G HA2 -0.051 3.910 3.960 0.001 0.000 0.217 122 G HA3 -0.051 3.910 3.960 0.001 0.000 0.217 122 G C 1.426 176.223 174.900 -0.172 0.000 1.150 122 G CA 0.857 45.931 45.100 -0.042 0.000 0.776 122 G HN 0.477 nan 8.290 nan 0.000 0.542 123 L N 0.815 121.802 121.223 -0.393 0.000 2.056 123 L HA 0.072 4.413 4.340 0.001 0.000 0.207 123 L C 2.859 179.447 176.870 -0.470 0.000 1.078 123 L CA 1.292 55.673 54.840 -0.764 0.000 0.749 123 L CB -0.496 41.266 42.059 -0.495 0.000 0.901 123 L HN 0.062 nan 8.230 nan 0.000 0.433 124 V N 0.257 119.893 119.914 -0.464 0.000 2.332 124 V HA -0.230 3.891 4.120 0.001 0.000 0.248 124 V C 2.610 178.397 176.094 -0.512 0.000 1.055 124 V CA 1.852 63.773 62.300 -0.631 0.000 1.038 124 V CB -1.604 29.515 31.823 -1.173 0.000 0.651 124 V HN 0.638 nan 8.190 nan 0.000 0.450 125 G N -0.564 108.059 108.800 -0.295 0.000 2.422 125 G HA2 -0.182 3.779 3.960 0.001 0.000 0.218 125 G HA3 -0.182 3.779 3.960 0.001 0.000 0.218 125 G C 1.734 176.769 174.900 0.225 0.000 1.146 125 G CA 0.933 46.099 45.100 0.112 0.000 0.769 125 G HN 0.615 nan 8.290 nan 0.000 0.547 126 A N 0.275 123.219 122.820 0.208 0.000 2.019 126 A HA 0.191 4.512 4.320 0.001 0.000 0.219 126 A C 2.154 179.770 177.584 0.052 0.000 1.164 126 A CA 0.976 53.124 52.037 0.186 0.000 0.644 126 A CB -0.200 18.847 19.000 0.079 0.000 0.805 126 A HN 0.372 nan 8.150 nan 0.000 0.449 127 L N -0.546 120.654 121.223 -0.039 0.000 2.640 127 L HA 0.108 4.449 4.340 0.001 0.000 0.230 127 L C 0.178 177.049 176.870 0.001 0.000 1.123 127 L CA -0.286 54.542 54.840 -0.019 0.000 0.900 127 L CB -0.113 41.889 42.059 -0.095 0.000 1.146 127 L HN 0.058 nan 8.230 nan 0.000 0.484 128 T N 0.589 115.138 114.554 -0.009 0.000 2.901 128 T HA 0.057 4.407 4.350 0.001 0.000 0.301 128 T C 1.206 175.965 174.700 0.099 0.000 1.012 128 T CA 0.161 62.294 62.100 0.055 0.000 1.135 128 T CB 1.290 70.242 68.868 0.139 0.000 0.936 128 T HN 0.189 nan 8.240 nan 0.000 0.539 129 K N 1.490 121.977 120.400 0.146 0.000 2.361 129 K HA 0.122 4.443 4.320 0.001 0.000 0.196 129 K C 0.204 176.912 176.600 0.180 0.000 1.039 129 K CA 0.304 56.706 56.287 0.191 0.000 1.001 129 K CB 0.501 33.085 32.500 0.140 0.000 0.795 129 K HN 0.313 nan 8.250 nan 0.000 0.495 130 V N 2.481 122.463 119.914 0.114 0.000 2.334 130 V HA -0.009 4.112 4.120 0.001 0.000 0.267 130 V C 0.702 176.809 176.094 0.022 0.000 1.040 130 V CA -0.441 61.850 62.300 -0.016 0.000 0.866 130 V CB 0.365 31.964 31.823 -0.373 0.000 1.019 130 V HN 0.195 nan 8.190 nan 0.000 0.468 131 Y N 5.237 125.522 120.300 -0.025 0.000 1.997 131 Y HA -0.396 4.155 4.550 0.001 0.000 0.265 131 Y C 2.736 178.683 175.900 0.078 0.000 1.193 131 Y CA 2.714 60.806 58.100 -0.012 0.000 1.106 131 Y CB -0.310 38.227 38.460 0.128 0.000 0.940 131 Y HN 0.723 nan 8.280 nan 0.000 0.494 132 S N -0.942 114.814 115.700 0.094 0.000 2.400 132 S HA -0.250 4.221 4.470 0.001 0.000 0.232 132 S C 1.899 176.653 174.600 0.256 0.000 1.025 132 S CA 1.468 59.759 58.200 0.152 0.000 0.993 132 S CB -1.197 62.084 63.200 0.135 0.000 0.808 132 S HN 0.519 nan 8.310 nan 0.000 0.478 133 Y N 2.403 122.743 120.300 0.066 0.000 2.352 133 Y HA 0.129 4.679 4.550 0.001 0.000 0.292 133 Y C 2.608 178.560 175.900 0.086 0.000 1.136 133 Y CA 0.251 58.386 58.100 0.059 0.000 1.227 133 Y CB -0.842 37.697 38.460 0.132 0.000 0.991 133 Y HN 0.318 nan 8.280 nan 0.000 0.545 134 R N -0.903 119.672 120.500 0.124 0.000 2.105 134 R HA -0.188 4.153 4.340 0.001 0.000 0.239 134 R C 1.895 178.191 176.300 -0.007 0.000 1.135 134 R CA 1.820 57.921 56.100 0.002 0.000 0.967 134 R CB -0.672 29.345 30.300 -0.471 0.000 0.861 134 R HN 0.245 nan 8.270 nan 0.000 0.442 135 F N -0.241 119.801 119.950 0.153 0.000 2.456 135 F HA -0.066 4.462 4.527 0.002 0.000 0.298 135 F C 2.203 178.108 175.800 0.175 0.000 1.104 135 F CA 0.449 58.546 58.000 0.161 0.000 1.435 135 F CB -0.316 38.670 39.000 -0.023 0.000 1.078 135 F HN -0.220 nan 8.300 nan 0.000 0.546 136 V N -1.371 118.640 119.914 0.163 0.000 2.358 136 V HA -0.276 3.845 4.120 0.001 0.000 0.246 136 V C 1.975 177.972 176.094 -0.162 0.000 1.047 136 V CA 1.533 63.786 62.300 -0.078 0.000 1.035 136 V CB -0.841 30.780 31.823 -0.337 0.000 0.658 136 V HN 0.400 nan 8.190 nan 0.000 0.452 137 W N -1.170 120.162 121.300 0.053 0.000 2.388 137 W HA -0.148 4.514 4.660 0.002 0.000 0.294 137 W C 2.440 178.915 176.519 -0.073 0.000 1.212 137 W CA 0.900 58.229 57.345 -0.026 0.000 1.271 137 W CB -0.485 28.952 29.460 -0.038 0.000 1.126 137 W HN 0.345 nan 8.180 nan 0.000 0.535 138 W N 1.222 122.488 121.300 -0.057 0.000 2.358 138 W HA -0.227 4.434 4.660 0.001 0.000 0.303 138 W C 2.373 178.835 176.519 -0.095 0.000 1.208 138 W CA 2.994 60.188 57.345 -0.252 0.000 1.274 138 W CB -0.641 28.690 29.460 -0.215 0.000 1.138 138 W HN -0.140 nan 8.180 nan 0.000 0.515 139 A N 0.439 123.369 122.820 0.184 0.000 1.877 139 A HA -0.192 4.129 4.320 0.001 0.000 0.216 139 A C 2.001 179.485 177.584 -0.166 0.000 1.186 139 A CA 2.078 54.111 52.037 -0.007 0.000 0.620 139 A CB -1.070 18.025 19.000 0.159 0.000 0.822 139 A HN 0.392 nan 8.150 nan 0.000 0.443 140 I N -0.654 119.852 120.570 -0.107 0.000 2.226 140 I HA -0.233 3.938 4.170 0.001 0.000 0.245 140 I C 2.844 178.891 176.117 -0.118 0.000 1.100 140 I CA 1.581 62.823 61.300 -0.097 0.000 1.374 140 I CB -0.233 37.736 38.000 -0.051 0.000 1.057 140 I HN 0.411 nan 8.210 nan 0.000 0.413 141 S N -0.073 115.534 115.700 -0.155 0.000 2.382 141 S HA -0.186 4.285 4.470 0.001 0.000 0.228 141 S C 2.064 176.494 174.600 -0.282 0.000 1.027 141 S CA 2.171 60.252 58.200 -0.198 0.000 0.991 141 S CB -0.316 62.731 63.200 -0.254 0.000 0.823 141 S HN 0.425 nan 8.310 nan 0.000 0.469 142 T N 1.781 116.053 114.554 -0.469 0.000 2.867 142 T HA 0.082 4.433 4.350 0.001 0.000 0.268 142 T C 2.026 176.588 174.700 -0.230 0.000 1.057 142 T CA 1.165 62.978 62.100 -0.478 0.000 1.136 142 T CB -0.553 67.787 68.868 -0.880 0.000 0.874 142 T HN 0.521 nan 8.240 nan 0.000 0.466 143 A N 1.394 124.108 122.820 -0.177 0.000 1.898 143 A HA 0.203 4.524 4.320 0.001 0.000 0.216 143 A C 2.627 180.200 177.584 -0.019 0.000 1.181 143 A CA 1.682 53.670 52.037 -0.082 0.000 0.620 143 A CB -1.012 17.942 19.000 -0.078 0.000 0.819 143 A HN 0.491 nan 8.150 nan 0.000 0.442 144 A N -0.658 122.141 122.820 -0.036 0.000 1.933 144 A HA -0.129 4.192 4.320 0.001 0.000 0.218 144 A C 2.260 179.898 177.584 0.090 0.000 1.175 144 A CA 1.825 53.876 52.037 0.023 0.000 0.628 144 A CB -0.521 18.469 19.000 -0.016 0.000 0.814 144 A HN 0.607 nan 8.150 nan 0.000 0.444 145 M N -0.522 119.094 119.600 0.026 0.000 2.117 145 M HA -0.087 4.394 4.480 0.001 0.000 0.262 145 M C 1.863 178.222 176.300 0.099 0.000 1.065 145 M CA 1.580 56.923 55.300 0.071 0.000 1.114 145 M CB -0.268 32.341 32.600 0.016 0.000 1.361 145 M HN 0.421 nan 8.290 nan 0.000 0.408 146 L N -0.913 120.356 121.223 0.076 0.000 2.083 146 L HA -0.233 4.108 4.340 0.001 0.000 0.209 146 L C 2.525 179.488 176.870 0.155 0.000 1.083 146 L CA 1.324 56.224 54.840 0.101 0.000 0.752 146 L CB -1.006 41.089 42.059 0.059 0.000 0.899 146 L HN 0.370 nan 8.230 nan 0.000 0.433 147 Y N 0.921 121.253 120.300 0.054 0.000 2.128 147 Y HA -0.266 4.285 4.550 0.001 0.000 0.284 147 Y C 2.392 178.372 175.900 0.132 0.000 1.154 147 Y CA 1.535 59.692 58.100 0.096 0.000 1.149 147 Y CB -0.188 38.296 38.460 0.040 0.000 0.976 147 Y HN 0.001 nan 8.280 nan 0.000 0.505 148 I N -0.207 120.402 120.570 0.065 0.000 2.163 148 I HA -0.354 3.817 4.170 0.001 0.000 0.243 148 I C 2.321 178.330 176.117 -0.180 0.000 1.085 148 I CA 1.474 62.720 61.300 -0.090 0.000 1.347 148 I CB -0.483 37.524 38.000 0.011 0.000 1.044 148 I HN 0.276 nan 8.210 nan 0.000 0.408 149 L N -0.570 120.623 121.223 -0.049 0.000 2.083 149 L HA -0.249 4.092 4.340 0.001 0.000 0.209 149 L C 2.709 179.670 176.870 0.151 0.000 1.083 149 L CA 1.353 56.193 54.840 -0.000 0.000 0.752 149 L CB -0.841 41.302 42.059 0.140 0.000 0.899 149 L HN 0.295 nan 8.230 nan 0.000 0.433 150 Y N 0.698 121.028 120.300 0.049 0.000 2.145 150 Y HA -0.213 4.338 4.550 0.001 0.000 0.286 150 Y C 2.392 178.358 175.900 0.111 0.000 1.145 150 Y CA 1.583 59.781 58.100 0.165 0.000 1.148 150 Y CB -0.498 37.943 38.460 -0.032 0.000 0.981 150 Y HN -0.170 nan 8.280 nan 0.000 0.507 151 V N 0.191 119.871 119.914 -0.390 0.000 2.407 151 V HA -0.296 3.825 4.120 0.001 0.000 0.248 151 V C 2.353 178.196 176.094 -0.418 0.000 1.055 151 V CA 1.746 63.745 62.300 -0.501 0.000 1.049 151 V CB -0.844 30.659 31.823 -0.534 0.000 0.662 151 V HN 0.362 nan 8.190 nan 0.000 0.455 152 L N -1.535 119.418 121.223 -0.449 0.000 2.275 152 L HA -0.049 4.292 4.340 0.001 0.000 0.215 152 L C 1.911 178.581 176.870 -0.334 0.000 1.119 152 L CA 1.914 56.478 54.840 -0.461 0.000 0.790 152 L CB -0.661 41.033 42.059 -0.609 0.000 0.919 152 L HN 0.252 nan 8.230 nan 0.000 0.443 153 F N -3.045 116.803 119.950 -0.171 0.000 2.500 153 F HA 0.120 4.648 4.527 0.002 0.000 0.285 153 F C 1.624 177.110 175.800 -0.522 0.000 1.088 153 F CA 0.361 58.170 58.000 -0.319 0.000 1.432 153 F CB -0.130 38.619 39.000 -0.418 0.000 1.131 153 F HN -0.122 nan 8.300 nan 0.000 0.582 154 F N -1.374 118.491 119.950 -0.142 0.000 2.678 154 F HA 0.379 4.907 4.527 0.001 0.000 0.305 154 F C 1.863 177.520 175.800 -0.238 0.000 1.090 154 F CA 0.279 58.135 58.000 -0.241 0.000 1.272 154 F CB 0.228 38.944 39.000 -0.472 0.000 1.060 154 F HN -0.048 nan 8.300 nan 0.000 0.576 155 G N -2.026 106.744 108.800 -0.051 0.000 3.215 155 G HA2 0.084 4.045 3.960 0.001 0.000 0.236 155 G HA3 0.084 4.045 3.960 0.001 0.000 0.236 155 G C 0.759 175.820 174.900 0.267 0.000 1.029 155 G CA 0.238 45.368 45.100 0.050 0.000 0.909 155 G HN 0.148 nan 8.290 nan 0.000 0.543 156 F N 0.610 120.495 119.950 -0.108 0.000 2.463 156 F HA 0.231 4.759 4.527 0.001 0.000 0.271 156 F C 2.591 178.334 175.800 -0.094 0.000 0.888 156 F CA 0.981 58.901 58.000 -0.133 0.000 1.149 156 F CB -0.353 38.621 39.000 -0.043 0.000 1.071 156 F HN -0.041 nan 8.300 nan 0.000 0.802 157 T N 0.281 115.012 114.554 0.296 0.000 2.760 157 T HA -0.209 4.142 4.350 0.001 0.000 0.269 157 T C 1.982 176.730 174.700 0.080 0.000 1.047 157 T CA 2.039 64.298 62.100 0.265 0.000 1.139 157 T CB -0.580 68.383 68.868 0.160 0.000 0.855 157 T HN 0.314 nan 8.240 nan 0.000 0.471 158 S N 0.119 115.832 115.700 0.023 0.000 2.561 158 S HA 0.126 4.597 4.470 0.001 0.000 0.225 158 S C 1.686 176.256 174.600 -0.050 0.000 0.977 158 S CA 0.492 58.687 58.200 -0.009 0.000 0.926 158 S CB -0.016 63.186 63.200 0.003 0.000 0.769 158 S HN 0.487 nan 8.310 nan 0.000 0.533 159 K N 0.742 121.075 120.400 -0.112 0.000 2.350 159 K HA 0.399 4.720 4.320 0.001 0.000 0.196 159 K C 2.206 178.677 176.600 -0.214 0.000 1.084 159 K CA 0.608 56.789 56.287 -0.177 0.000 0.967 159 K CB -0.313 32.031 32.500 -0.260 0.000 0.950 159 K HN 0.305 nan 8.250 nan 0.000 0.512 160 A N 1.729 124.384 122.820 -0.276 0.000 1.986 160 A HA -0.228 4.093 4.320 0.001 0.000 0.220 160 A C 1.707 179.227 177.584 -0.106 0.000 1.171 160 A CA 1.810 53.693 52.037 -0.256 0.000 0.640 160 A CB -0.440 18.437 19.000 -0.204 0.000 0.811 160 A HN 0.459 nan 8.150 nan 0.000 0.451 161 E N 0.323 120.486 120.200 -0.061 0.000 2.028 161 E HA -0.121 4.230 4.350 0.001 0.000 0.191 161 E C 1.926 178.499 176.600 -0.046 0.000 0.988 161 E CA 1.370 57.751 56.400 -0.033 0.000 0.799 161 E CB -0.245 29.446 29.700 -0.016 0.000 0.755 161 E HN 0.733 nan 8.360 nan 0.000 0.447 162 S N -0.273 115.392 115.700 -0.059 0.000 2.805 162 S HA 0.079 4.550 4.470 0.001 0.000 0.230 162 S C 0.615 175.176 174.600 -0.065 0.000 0.968 162 S CA 0.430 58.596 58.200 -0.055 0.000 0.976 162 S CB -0.808 62.357 63.200 -0.058 0.000 0.787 162 S HN 0.218 nan 8.310 nan 0.000 0.533 163 M N 0.774 120.332 119.600 -0.070 0.000 2.708 163 M HA 0.665 5.146 4.480 0.001 0.000 0.280 163 M C 0.105 176.377 176.300 -0.047 0.000 1.095 163 M CA -1.091 54.167 55.300 -0.069 0.000 0.822 163 M CB -0.081 32.457 32.600 -0.104 0.000 1.698 163 M HN 0.200 nan 8.290 nan 0.000 0.475 164 R N 0.815 121.290 120.500 -0.040 0.000 2.590 164 R HA 0.279 4.620 4.340 0.001 0.000 0.274 164 R C -1.748 174.539 176.300 -0.022 0.000 1.061 164 R CA -1.275 54.810 56.100 -0.025 0.000 1.081 164 R CB 0.295 30.585 30.300 -0.016 0.000 0.984 164 R HN 0.586 nan 8.270 nan 0.000 0.448 165 P HA -0.269 nan 4.420 nan 0.000 0.215 165 P C 0.937 178.232 177.300 -0.010 0.000 1.157 165 P CA 1.473 64.566 63.100 -0.011 0.000 0.874 165 P CB 0.080 31.773 31.700 -0.010 0.000 0.790 166 E N -0.450 119.743 120.200 -0.012 0.000 2.153 166 E HA -0.115 4.236 4.350 0.001 0.000 0.194 166 E C 1.720 178.309 176.600 -0.018 0.000 0.988 166 E CA 1.259 57.650 56.400 -0.015 0.000 0.811 166 E CB -1.055 28.638 29.700 -0.012 0.000 0.746 166 E HN 0.062 nan 8.360 nan 0.000 0.466 167 V N 1.792 121.694 119.914 -0.019 0.000 2.379 167 V HA -0.202 3.919 4.120 0.001 0.000 0.245 167 V C 2.649 178.754 176.094 0.019 0.000 1.044 167 V CA 1.698 63.985 62.300 -0.023 0.000 1.036 167 V CB -0.624 31.174 31.823 -0.043 0.000 0.664 167 V HN 0.469 nan 8.190 nan 0.000 0.453 168 A N 0.979 123.810 122.820 0.017 0.000 1.858 168 A HA -0.226 4.095 4.320 0.001 0.000 0.216 168 A C 2.589 180.222 177.584 0.081 0.000 1.190 168 A CA 2.504 54.578 52.037 0.062 0.000 0.617 168 A CB -0.940 18.075 19.000 0.026 0.000 0.827 168 A HN 0.667 nan 8.150 nan 0.000 0.443 169 S N -1.060 114.656 115.700 0.026 0.000 2.383 169 S HA -0.140 4.331 4.470 0.001 0.000 0.227 169 S C 1.844 176.430 174.600 -0.023 0.000 1.026 169 S CA 1.968 60.167 58.200 -0.001 0.000 0.981 169 S CB -1.134 62.057 63.200 -0.014 0.000 0.818 169 S HN 0.489 nan 8.310 nan 0.000 0.472 170 T N 1.694 116.236 114.554 -0.021 0.000 2.737 170 T HA 0.049 4.399 4.350 0.001 0.000 0.265 170 T C 1.296 175.962 174.700 -0.058 0.000 1.038 170 T CA 1.305 63.366 62.100 -0.064 0.000 1.144 170 T CB -0.591 68.226 68.868 -0.085 0.000 0.866 170 T HN 0.467 nan 8.240 nan 0.000 0.434 171 F N 2.317 122.195 119.950 -0.121 0.000 2.126 171 F HA -0.034 4.493 4.527 0.001 0.000 0.299 171 F C 2.266 178.001 175.800 -0.108 0.000 1.096 171 F CA 1.336 59.272 58.000 -0.107 0.000 1.255 171 F CB -0.282 38.671 39.000 -0.079 0.000 0.997 171 F HN -0.039 nan 8.300 nan 0.000 0.479 172 K N -0.095 120.183 120.400 -0.204 0.000 2.063 172 K HA -0.186 4.135 4.320 0.001 0.000 0.208 172 K C 2.242 178.674 176.600 -0.279 0.000 1.048 172 K CA 1.661 57.786 56.287 -0.271 0.000 0.928 172 K CB -0.655 31.797 32.500 -0.080 0.000 0.713 172 K HN 0.297 nan 8.250 nan 0.000 0.442 173 V N 1.226 121.016 119.914 -0.206 0.000 2.358 173 V HA -0.179 3.942 4.120 0.001 0.000 0.246 173 V C 1.995 177.944 176.094 -0.243 0.000 1.047 173 V CA 1.470 63.661 62.300 -0.181 0.000 1.035 173 V CB -0.152 31.588 31.823 -0.139 0.000 0.658 173 V HN 0.340 nan 8.190 nan 0.000 0.452 174 L N -0.100 120.924 121.223 -0.331 0.000 2.093 174 L HA -0.101 4.239 4.340 0.001 0.000 0.208 174 L C 2.784 179.447 176.870 -0.346 0.000 1.085 174 L CA 1.914 56.514 54.840 -0.400 0.000 0.755 174 L CB -0.707 41.043 42.059 -0.515 0.000 0.904 174 L HN 0.330 nan 8.230 nan 0.000 0.435 175 R N 0.919 121.083 120.500 -0.559 0.000 2.073 175 R HA -0.178 4.163 4.340 0.001 0.000 0.234 175 R C 1.892 177.942 176.300 -0.417 0.000 1.134 175 R CA 2.060 57.753 56.100 -0.679 0.000 0.952 175 R CB -0.293 29.357 30.300 -1.083 0.000 0.850 175 R HN 0.490 nan 8.270 nan 0.000 0.433 176 N N -0.373 118.165 118.700 -0.270 0.000 2.120 176 N HA -0.147 4.594 4.740 0.001 0.000 0.188 176 N C 1.836 177.316 175.510 -0.051 0.000 1.024 176 N CA 1.303 54.298 53.050 -0.091 0.000 0.852 176 N CB 0.011 38.464 38.487 -0.056 0.000 1.003 176 N HN 0.016 nan 8.380 nan 0.000 0.424 177 V N 1.107 120.983 119.914 -0.064 0.000 2.343 177 V HA -0.236 3.885 4.120 0.001 0.000 0.247 177 V C 2.214 178.355 176.094 0.078 0.000 1.051 177 V CA 1.786 64.100 62.300 0.025 0.000 1.036 177 V CB -0.767 31.075 31.823 0.031 0.000 0.654 177 V HN 0.406 nan 8.190 nan 0.000 0.451 178 T N -0.078 114.469 114.554 -0.012 0.000 2.674 178 T HA -0.169 4.182 4.350 0.001 0.000 0.265 178 T C 1.965 176.561 174.700 -0.174 0.000 1.039 178 T CA 1.711 63.712 62.100 -0.166 0.000 1.150 178 T CB -0.286 68.293 68.868 -0.482 0.000 0.864 178 T HN 0.270 nan 8.240 nan 0.000 0.427 179 V N 1.321 121.145 119.914 -0.151 0.000 2.282 179 V HA -0.178 3.943 4.120 0.001 0.000 0.249 179 V C 2.662 178.829 176.094 0.122 0.000 1.057 179 V CA 1.504 63.805 62.300 0.001 0.000 1.032 179 V CB -0.798 31.102 31.823 0.130 0.000 0.645 179 V HN 0.312 nan 8.190 nan 0.000 0.447 180 V N -0.396 119.588 119.914 0.118 0.000 2.270 180 V HA -0.235 3.886 4.120 0.001 0.000 0.245 180 V C 2.256 178.468 176.094 0.196 0.000 1.043 180 V CA 2.057 64.439 62.300 0.137 0.000 1.014 180 V CB -0.495 31.388 31.823 0.100 0.000 0.645 180 V HN 0.429 nan 8.190 nan 0.000 0.447 181 L N -1.928 119.451 121.223 0.260 0.000 2.027 181 L HA -0.147 4.194 4.340 0.001 0.000 0.206 181 L C 2.496 179.680 176.870 0.524 0.000 1.074 181 L CA 1.670 56.721 54.840 0.352 0.000 0.745 181 L CB -0.633 41.672 42.059 0.410 0.000 0.898 181 L HN 0.379 nan 8.230 nan 0.000 0.433 182 W N 0.378 121.793 121.300 0.192 0.000 2.363 182 W HA -0.140 4.521 4.660 0.001 0.000 0.296 182 W C 2.871 179.503 176.519 0.188 0.000 1.212 182 W CA 1.049 58.481 57.345 0.145 0.000 1.260 182 W CB -1.042 28.397 29.460 -0.035 0.000 1.131 182 W HN 0.013 nan 8.180 nan 0.000 0.530 183 S N -0.150 115.771 115.700 0.368 0.000 2.442 183 S HA -0.089 4.382 4.470 0.001 0.000 0.236 183 S C 1.974 176.715 174.600 0.235 0.000 1.007 183 S CA 1.160 59.510 58.200 0.250 0.000 0.965 183 S CB -0.531 62.784 63.200 0.191 0.000 0.773 183 S HN 0.249 nan 8.310 nan 0.000 0.504 184 A N 0.078 123.040 122.820 0.236 0.000 2.016 184 A HA 0.033 4.354 4.320 0.001 0.000 0.217 184 A C 1.699 179.364 177.584 0.134 0.000 1.162 184 A CA 0.776 52.894 52.037 0.135 0.000 0.662 184 A CB -0.684 18.338 19.000 0.036 0.000 0.812 184 A HN 0.492 nan 8.150 nan 0.000 0.450 185 Y N 0.843 121.222 120.300 0.132 0.000 2.097 185 Y HA -0.157 4.394 4.550 0.001 0.000 0.282 185 Y C 0.011 176.109 175.900 0.330 0.000 1.152 185 Y CA 2.298 60.529 58.100 0.217 0.000 1.136 185 Y CB -1.354 37.077 38.460 -0.048 0.000 0.975 185 Y HN 0.334 nan 8.280 nan 0.000 0.498 186 P HA -0.125 nan 4.420 nan 0.000 0.218 186 P C 1.667 179.394 177.300 0.711 0.000 1.149 186 P CA 1.632 65.040 63.100 0.514 0.000 0.817 186 P CB -0.022 31.793 31.700 0.192 0.000 0.785 187 V N 0.239 120.420 119.914 0.445 0.000 2.358 187 V HA -0.167 3.953 4.120 0.001 0.000 0.246 187 V C 2.854 179.097 176.094 0.248 0.000 1.047 187 V CA 1.559 64.055 62.300 0.327 0.000 1.035 187 V CB -1.169 30.769 31.823 0.192 0.000 0.658 187 V HN -0.059 nan 8.190 nan 0.000 0.452 188 V N -1.242 118.768 119.914 0.160 0.000 2.343 188 V HA -0.289 3.832 4.120 0.001 0.000 0.247 188 V C 2.014 178.206 176.094 0.163 0.000 1.051 188 V CA 2.329 64.605 62.300 -0.039 0.000 1.036 188 V CB -0.732 30.788 31.823 -0.504 0.000 0.654 188 V HN 0.757 nan 8.190 nan 0.000 0.451 189 W N 0.035 121.507 121.300 0.286 0.000 2.358 189 W HA -0.210 4.451 4.660 0.001 0.000 0.303 189 W C 2.220 178.900 176.519 0.267 0.000 1.208 189 W CA 1.644 59.256 57.345 0.444 0.000 1.274 189 W CB -0.173 29.669 29.460 0.638 0.000 1.138 189 W HN 0.181 nan 8.180 nan 0.000 0.515 190 L N 1.290 122.890 121.223 0.629 0.000 2.046 190 L HA -0.154 4.187 4.340 0.001 0.000 0.208 190 L C 2.287 179.252 176.870 0.158 0.000 1.077 190 L CA 2.287 57.295 54.840 0.280 0.000 0.747 190 L CB -0.957 41.094 42.059 -0.013 0.000 0.896 190 L HN 0.302 nan 8.230 nan 0.000 0.432 191 I N -3.809 116.835 120.570 0.123 0.000 3.419 191 I HA 0.299 4.470 4.170 0.001 0.000 0.286 191 I C 1.262 177.409 176.117 0.049 0.000 1.268 191 I CA 0.321 61.661 61.300 0.067 0.000 1.414 191 I CB -0.866 37.157 38.000 0.037 0.000 1.074 191 I HN 0.131 nan 8.210 nan 0.000 0.457 192 G N 0.627 109.450 108.800 0.038 0.000 2.531 192 G HA2 0.209 4.170 3.960 0.001 0.000 0.281 192 G HA3 0.209 4.170 3.960 0.001 0.000 0.281 192 G C 0.554 175.462 174.900 0.013 0.000 1.382 192 G CA 0.017 45.127 45.100 0.016 0.000 1.045 192 G HN 0.150 nan 8.290 nan 0.000 0.533 193 S N -0.817 114.904 115.700 0.036 0.000 2.440 193 S HA -0.099 4.372 4.470 0.001 0.000 0.238 193 S C 2.067 176.691 174.600 0.039 0.000 1.010 193 S CA 1.590 59.832 58.200 0.069 0.000 0.972 193 S CB -0.127 63.132 63.200 0.097 0.000 0.774 193 S HN 0.614 nan 8.310 nan 0.000 0.501 194 E N 0.281 120.354 120.200 -0.213 0.000 2.216 194 E HA 0.112 4.463 4.350 0.001 0.000 0.192 194 E C 1.615 177.667 176.600 -0.913 0.000 0.988 194 E CA 0.774 56.801 56.400 -0.621 0.000 0.834 194 E CB -0.082 28.841 29.700 -1.295 0.000 0.772 194 E HN 0.473 nan 8.360 nan 0.000 0.479 195 G N -0.576 107.875 108.800 -0.582 0.000 2.930 195 G HA2 0.318 4.279 3.960 0.001 0.000 0.209 195 G HA3 0.318 4.279 3.960 0.001 0.000 0.209 195 G C 1.076 176.115 174.900 0.231 0.000 2.018 195 G CA 0.205 45.131 45.100 -0.290 0.000 0.751 195 G HN 0.203 nan 8.290 nan 0.000 0.770 196 A N -0.634 122.392 122.820 0.343 0.000 2.119 196 A HA 0.401 4.722 4.320 0.001 0.000 0.217 196 A C 1.988 179.722 177.584 0.250 0.000 1.153 196 A CA 1.631 53.887 52.037 0.365 0.000 0.692 196 A CB -0.844 18.267 19.000 0.184 0.000 0.799 196 A HN 2.162 nan 8.150 nan 0.000 0.458 197 G N -1.144 107.760 108.800 0.173 0.000 2.249 197 G HA2 -0.257 3.703 3.960 0.001 0.000 0.273 197 G HA3 -0.257 3.703 3.960 0.001 0.000 0.273 197 G C 0.477 175.425 174.900 0.081 0.000 1.036 197 G CA 0.565 45.738 45.100 0.122 0.000 0.824 197 G HN 0.360 nan 8.290 nan 0.000 0.504 198 I N -0.564 120.047 120.570 0.068 0.000 2.716 198 I HA 0.148 4.318 4.170 0.001 0.000 0.259 198 I C 1.339 177.473 176.117 0.028 0.000 1.172 198 I CA 0.694 62.020 61.300 0.043 0.000 1.478 198 I CB 0.432 38.453 38.000 0.035 0.000 1.104 198 I HN 0.127 nan 8.210 nan 0.000 0.439 199 V N 3.325 123.255 119.914 0.026 0.000 2.459 199 V HA 0.378 4.499 4.120 0.001 0.000 0.295 199 V C -2.190 173.919 176.094 0.025 0.000 1.029 199 V CA -1.694 60.613 62.300 0.012 0.000 0.874 199 V CB 1.392 33.208 31.823 -0.013 0.000 0.985 199 V HN 0.030 nan 8.190 nan 0.000 0.438 200 P HA 0.102 nan 4.420 nan 0.000 0.272 200 P C 0.827 178.167 177.300 0.066 0.000 1.223 200 P CA -0.348 62.782 63.100 0.049 0.000 0.784 200 P CB 1.293 33.024 31.700 0.052 0.000 0.923 201 L N 2.854 124.133 121.223 0.093 0.000 2.089 201 L HA -0.262 4.079 4.340 0.001 0.000 0.213 201 L C 2.151 179.117 176.870 0.160 0.000 1.079 201 L CA 2.255 57.179 54.840 0.140 0.000 0.758 201 L CB -1.546 40.613 42.059 0.167 0.000 0.891 201 L HN 0.410 nan 8.230 nan 0.000 0.433 202 N N -0.480 118.315 118.700 0.157 0.000 2.043 202 N HA -0.217 4.524 4.740 0.001 0.000 0.193 202 N C 1.701 177.312 175.510 0.170 0.000 1.037 202 N CA 2.170 55.350 53.050 0.216 0.000 0.851 202 N CB -0.164 38.441 38.487 0.196 0.000 1.027 202 N HN 0.366 nan 8.380 nan 0.000 0.422 203 I N 0.985 121.593 120.570 0.063 0.000 2.353 203 I HA -0.118 4.053 4.170 0.001 0.000 0.248 203 I C 2.260 178.309 176.117 -0.114 0.000 1.119 203 I CA 0.947 62.212 61.300 -0.058 0.000 1.417 203 I CB -1.419 36.552 38.000 -0.048 0.000 1.078 203 I HN 0.453 nan 8.210 nan 0.000 0.421 204 E N 1.059 121.231 120.200 -0.048 0.000 2.058 204 E HA -0.220 4.130 4.350 0.001 0.000 0.194 204 E C 2.012 178.584 176.600 -0.047 0.000 0.997 204 E CA 2.237 58.582 56.400 -0.092 0.000 0.801 204 E CB 0.135 29.849 29.700 0.024 0.000 0.746 204 E HN 0.392 nan 8.360 nan 0.000 0.450 205 T N 1.833 116.438 114.554 0.085 0.000 2.746 205 T HA -0.183 4.168 4.350 0.001 0.000 0.267 205 T C 1.814 176.541 174.700 0.045 0.000 1.039 205 T CA 1.233 63.423 62.100 0.151 0.000 1.142 205 T CB -0.331 68.651 68.868 0.189 0.000 0.866 205 T HN 0.152 nan 8.240 nan 0.000 0.444 206 L N 1.116 122.193 121.223 -0.244 0.000 2.012 206 L HA -0.007 4.334 4.340 0.001 0.000 0.210 206 L C 2.152 178.806 176.870 -0.360 0.000 1.073 206 L CA 1.616 56.060 54.840 -0.660 0.000 0.748 206 L CB -0.853 40.481 42.059 -1.209 0.000 0.891 206 L HN 0.248 nan 8.230 nan 0.000 0.431 207 L N -1.682 119.360 121.223 -0.302 0.000 1.989 207 L HA -0.236 4.105 4.340 0.001 0.000 0.211 207 L C 2.500 179.257 176.870 -0.189 0.000 1.071 207 L CA 1.398 56.066 54.840 -0.287 0.000 0.749 207 L CB -0.765 41.066 42.059 -0.379 0.000 0.890 207 L HN 0.203 nan 8.230 nan 0.000 0.431 208 F N -0.860 119.057 119.950 -0.054 0.000 2.171 208 F HA -0.236 4.292 4.527 0.002 0.000 0.300 208 F C 2.555 178.431 175.800 0.125 0.000 1.090 208 F CA 1.138 59.157 58.000 0.031 0.000 1.293 208 F CB -0.549 38.564 39.000 0.189 0.000 1.013 208 F HN 0.071 nan 8.300 nan 0.000 0.486 209 M N -0.293 119.480 119.600 0.289 0.000 2.117 209 M HA -0.158 4.323 4.480 0.001 0.000 0.262 209 M C 2.124 178.466 176.300 0.070 0.000 1.065 209 M CA 1.537 56.959 55.300 0.203 0.000 1.114 209 M CB -0.504 32.185 32.600 0.148 0.000 1.361 209 M HN 0.021 nan 8.290 nan 0.000 0.408 210 V N 1.089 121.001 119.914 -0.004 0.000 2.343 210 V HA -0.295 3.826 4.120 0.001 0.000 0.247 210 V C 2.553 178.665 176.094 0.030 0.000 1.051 210 V CA 1.506 63.791 62.300 -0.024 0.000 1.036 210 V CB -0.742 31.027 31.823 -0.090 0.000 0.654 210 V HN 0.479 nan 8.190 nan 0.000 0.451 211 L N -0.332 120.906 121.223 0.025 0.000 2.017 211 L HA -0.189 4.152 4.340 0.001 0.000 0.208 211 L C 2.450 179.459 176.870 0.233 0.000 1.073 211 L CA 1.703 56.575 54.840 0.052 0.000 0.745 211 L CB -0.778 41.131 42.059 -0.250 0.000 0.894 211 L HN 0.337 nan 8.230 nan 0.000 0.432 212 D N -0.290 120.297 120.400 0.312 0.000 2.117 212 D HA -0.149 4.492 4.640 0.001 0.000 0.197 212 D C 2.310 178.744 176.300 0.223 0.000 0.987 212 D CA 1.209 55.430 54.000 0.368 0.000 0.829 212 D CB -0.153 40.926 40.800 0.466 0.000 0.961 212 D HN 0.109 nan 8.370 nan 0.000 0.460 213 V N 0.846 120.836 119.914 0.127 0.000 2.343 213 V HA -0.192 3.929 4.120 0.001 0.000 0.247 213 V C 2.491 178.669 176.094 0.140 0.000 1.051 213 V CA 1.576 63.928 62.300 0.088 0.000 1.036 213 V CB -0.471 31.364 31.823 0.020 0.000 0.654 213 V HN 0.120 nan 8.190 nan 0.000 0.451 214 S N 0.340 116.128 115.700 0.147 0.000 2.383 214 S HA -0.084 4.387 4.470 0.001 0.000 0.227 214 S C 2.146 176.895 174.600 0.248 0.000 1.026 214 S CA 1.316 59.619 58.200 0.171 0.000 0.981 214 S CB -0.370 62.916 63.200 0.142 0.000 0.818 214 S HN 0.644 nan 8.310 nan 0.000 0.472 215 A N 1.304 124.286 122.820 0.270 0.000 2.016 215 A HA 0.032 4.353 4.320 0.001 0.000 0.217 215 A C 1.985 179.710 177.584 0.235 0.000 1.162 215 A CA 0.916 53.135 52.037 0.304 0.000 0.662 215 A CB -0.092 19.080 19.000 0.288 0.000 0.812 215 A HN 0.414 nan 8.150 nan 0.000 0.450 216 K N -0.874 119.664 120.400 0.230 0.000 2.157 216 K HA 0.128 4.449 4.320 0.001 0.000 0.207 216 K C 1.838 178.650 176.600 0.352 0.000 1.030 216 K CA 0.998 57.421 56.287 0.227 0.000 0.965 216 K CB -0.314 32.315 32.500 0.215 0.000 0.877 216 K HN 0.179 nan 8.250 nan 0.000 0.460 217 V N 1.387 121.493 119.914 0.321 0.000 2.323 217 V HA -0.118 4.002 4.120 0.001 0.000 0.244 217 V C 2.395 178.717 176.094 0.380 0.000 1.041 217 V CA 2.203 64.725 62.300 0.370 0.000 1.025 217 V CB -1.012 30.904 31.823 0.156 0.000 0.656 217 V HN 0.540 nan 8.190 nan 0.000 0.451 218 G N -0.459 108.504 108.800 0.271 0.000 2.459 218 G HA2 -0.336 3.625 3.960 0.001 0.000 0.217 218 G HA3 -0.336 3.625 3.960 0.001 0.000 0.217 218 G C 1.582 176.638 174.900 0.261 0.000 1.183 218 G CA 1.166 46.400 45.100 0.224 0.000 0.776 218 G HN 0.449 nan 8.290 nan 0.000 0.552 219 F N 2.461 122.497 119.950 0.142 0.000 2.095 219 F HA -0.012 4.515 4.527 0.001 0.000 0.298 219 F C 2.587 178.425 175.800 0.063 0.000 1.104 219 F CA 1.768 59.828 58.000 0.100 0.000 1.232 219 F CB -0.571 38.505 39.000 0.126 0.000 0.987 219 F HN 0.114 nan 8.300 nan 0.000 0.475 220 G N 0.506 109.585 108.800 0.464 0.000 2.422 220 G HA2 -0.205 3.756 3.960 0.001 0.000 0.218 220 G HA3 -0.205 3.756 3.960 0.001 0.000 0.218 220 G C 1.812 176.723 174.900 0.017 0.000 1.146 220 G CA 1.004 46.168 45.100 0.107 0.000 0.769 220 G HN 0.443 nan 8.290 nan 0.000 0.547 221 L N 0.061 121.462 121.223 0.296 0.000 2.017 221 L HA -0.052 4.288 4.340 0.001 0.000 0.208 221 L C 2.883 179.801 176.870 0.081 0.000 1.073 221 L CA 0.871 55.876 54.840 0.276 0.000 0.745 221 L CB -0.371 41.841 42.059 0.256 0.000 0.894 221 L HN 0.205 nan 8.230 nan 0.000 0.432 222 I N -0.585 119.984 120.570 -0.001 0.000 2.127 222 I HA -0.332 3.839 4.170 0.001 0.000 0.241 222 I C 2.529 178.549 176.117 -0.160 0.000 1.075 222 I CA 1.219 62.465 61.300 -0.091 0.000 1.334 222 I CB -0.306 37.595 38.000 -0.165 0.000 1.040 222 I HN 0.227 nan 8.210 nan 0.000 0.405 223 L N 0.915 121.987 121.223 -0.251 0.000 1.994 223 L HA -0.162 4.178 4.340 0.001 0.000 0.208 223 L C 2.170 178.864 176.870 -0.292 0.000 1.071 223 L CA 1.890 56.547 54.840 -0.305 0.000 0.745 223 L CB -0.462 41.409 42.059 -0.313 0.000 0.892 223 L HN 0.139 nan 8.230 nan 0.000 0.431 224 L N -0.853 120.196 121.223 -0.290 0.000 2.622 224 L HA -0.042 4.299 4.340 0.001 0.000 0.233 224 L C 2.011 178.829 176.870 -0.087 0.000 1.156 224 L CA 0.443 55.077 54.840 -0.344 0.000 0.866 224 L CB -0.401 41.358 42.059 -0.500 0.000 0.980 224 L HN 0.259 nan 8.230 nan 0.000 0.448 225 R N -0.690 119.794 120.500 -0.026 0.000 2.397 225 R HA 0.090 4.431 4.340 0.001 0.000 0.241 225 R C 0.801 177.121 176.300 0.033 0.000 0.914 225 R CA -0.067 56.066 56.100 0.054 0.000 1.071 225 R CB 0.613 30.956 30.300 0.071 0.000 1.116 225 R HN 0.253 nan 8.270 nan 0.000 0.524 226 S N -0.881 114.808 115.700 -0.019 0.000 2.654 226 S HA 0.400 4.871 4.470 0.001 0.000 0.283 226 S C 1.016 175.651 174.600 0.059 0.000 1.180 226 S CA -0.593 57.596 58.200 -0.018 0.000 1.021 226 S CB 1.956 65.102 63.200 -0.090 0.000 1.018 226 S HN 0.249 nan 8.310 nan 0.000 0.532 227 R N 0.342 120.881 120.500 0.066 0.000 2.299 227 R HA 0.520 4.861 4.340 0.001 0.000 0.197 227 R C 2.147 178.534 176.300 0.145 0.000 0.971 227 R CA 1.056 57.250 56.100 0.157 0.000 1.030 227 R CB -1.716 28.609 30.300 0.042 0.000 0.932 227 R HN 1.079 nan 8.270 nan 0.000 0.477 228 A N 1.574 124.392 122.820 -0.003 0.000 2.070 228 A HA 0.007 4.328 4.320 0.001 0.000 0.220 228 A C 2.173 179.649 177.584 -0.179 0.000 1.159 228 A CA 1.319 53.308 52.037 -0.079 0.000 0.656 228 A CB -0.549 18.370 19.000 -0.135 0.000 0.800 228 A HN 0.821 nan 8.150 nan 0.000 0.453 229 I N -4.851 115.546 120.570 -0.288 0.000 3.291 229 I HA 0.207 4.378 4.170 0.001 0.000 0.279 229 I C -0.082 175.863 176.117 -0.288 0.000 1.294 229 I CA -0.048 60.919 61.300 -0.554 0.000 1.428 229 I CB -0.173 37.371 38.000 -0.762 0.000 1.070 229 I HN 0.042 nan 8.210 nan 0.000 0.478 230 F N 1.609 121.553 119.950 -0.011 0.000 2.425 230 F HA 0.582 5.110 4.527 0.001 0.000 0.331 230 F C 1.464 177.288 175.800 0.039 0.000 1.085 230 F CA -0.908 57.118 58.000 0.043 0.000 1.028 230 F CB 1.309 40.326 39.000 0.028 0.000 1.177 230 F HN -0.165 nan 8.300 nan 0.000 0.487 231 G N 1.464 110.399 108.800 0.226 0.000 3.263 231 G HA2 0.397 4.358 3.960 0.001 0.000 0.246 231 G HA3 0.397 4.358 3.960 0.001 0.000 0.246 231 G C 0.362 175.329 174.900 0.111 0.000 0.982 231 G CA 0.643 45.824 45.100 0.135 0.000 1.897 231 G HN 1.106 nan 8.290 nan 0.000 0.624 232 E N 0.000 120.267 120.200 0.112 0.000 2.725 232 E HA 0.000 4.351 4.350 0.001 0.000 0.291 232 E CA 0.000 56.438 56.400 0.064 0.000 0.976 232 E CB 0.000 29.723 29.700 0.038 0.000 0.812 232 E HN 0.000 nan 8.360 nan 0.000 0.440