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 3hhu_1_B DATA FIRST_RESID 16 DATA SEQUENCE EVETFAFQAE IAQLMSLIIN TFYSNKEIFL RELISNSSDA LDKIRYESLT DATA SEQUENCE DPSKLDSGKE LHINLIPNKQ DRTLTIVDTG IGMTKADLIN NLGTIAKSGT DATA SEQUENCE KAFMEALQAG ADISMIGQFG VGFYSAYLVA EKVTVITKHN DDEQYAWESS DATA SEQUENCE AGGSFTVRTD TGEPMGRGTK VILHLKEDQT EYLEERRIKE IVKKHSQFIG DATA SEQUENCE YPITLFVEK 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 16 E HA 0.000 nan 4.350 nan 0.000 0.291 16 E C 0.000 176.622 176.600 0.037 0.000 1.382 16 E CA 0.000 56.414 56.400 0.024 0.000 0.976 16 E CB 0.000 29.709 29.700 0.014 0.000 0.812 17 V N 3.289 123.210 119.914 0.012 0.000 2.384 17 V HA 0.368 4.488 4.120 0.001 0.000 0.287 17 V C -0.244 175.826 176.094 -0.039 0.000 1.020 17 V CA -0.406 61.901 62.300 0.012 0.000 0.850 17 V CB 1.685 33.505 31.823 -0.005 0.000 0.987 17 V HN 0.059 nan 8.190 nan 0.000 0.436 18 E N 2.378 122.560 120.200 -0.031 0.000 2.191 18 E HA 0.528 4.878 4.350 0.001 0.000 0.278 18 E C -0.690 175.715 176.600 -0.325 0.000 0.972 18 E CA -0.483 55.785 56.400 -0.220 0.000 0.804 18 E CB 1.821 31.384 29.700 -0.230 0.000 1.110 18 E HN 0.632 nan 8.360 nan 0.000 0.394 19 T N 3.079 117.319 114.554 -0.523 0.000 2.797 19 T HA 0.503 4.854 4.350 0.001 0.000 0.279 19 T C -0.867 173.363 174.700 -0.783 0.000 0.991 19 T CA -0.507 61.305 62.100 -0.479 0.000 0.979 19 T CB 0.293 68.980 68.868 -0.302 0.000 0.943 19 T HN 0.202 nan 8.240 nan 0.000 0.444 20 F N 0.994 120.517 119.950 -0.712 0.000 2.577 20 F HA 0.703 5.230 4.527 0.001 0.000 0.318 20 F C 0.362 175.694 175.800 -0.781 0.000 1.065 20 F CA -1.363 56.143 58.000 -0.823 0.000 0.929 20 F CB 1.381 39.596 39.000 -1.308 0.000 1.237 20 F HN 0.601 nan 8.300 nan 0.000 0.468 21 A N 1.917 124.606 122.820 -0.219 0.000 2.331 21 A HA 0.616 4.937 4.320 0.001 0.000 0.283 21 A C -0.810 176.825 177.584 0.084 0.000 1.142 21 A CA -0.400 51.592 52.037 -0.075 0.000 0.812 21 A CB -0.113 18.895 19.000 0.015 0.000 1.074 21 A HN 0.528 nan 8.150 nan 0.000 0.497 22 F N 0.911 121.033 119.950 0.287 0.000 2.553 22 F HA 0.090 4.618 4.527 0.001 0.000 0.356 22 F C 1.401 177.313 175.800 0.186 0.000 1.142 22 F CA 0.868 59.072 58.000 0.341 0.000 1.322 22 F CB 0.570 39.722 39.000 0.253 0.000 1.126 22 F HN 0.706 nan 8.300 nan 0.000 0.599 23 Q N 2.096 122.120 119.800 0.373 0.000 2.349 23 Q HA 0.122 4.463 4.340 0.001 0.000 0.287 23 Q C 1.079 177.175 176.000 0.160 0.000 1.044 23 Q CA 0.167 56.096 55.803 0.210 0.000 0.918 23 Q CB 1.066 29.901 28.738 0.163 0.000 1.242 23 Q HN 0.889 nan 8.270 nan 0.000 0.405 24 A N 3.984 126.864 122.820 0.100 0.000 1.892 24 A HA -0.278 4.042 4.320 0.001 0.000 0.218 24 A C 1.630 179.223 177.584 0.016 0.000 1.188 24 A CA 2.176 54.248 52.037 0.059 0.000 0.631 24 A CB -0.496 18.527 19.000 0.038 0.000 0.822 24 A HN 0.937 nan 8.150 nan 0.000 0.447 25 E N -0.313 119.892 120.200 0.008 0.000 2.150 25 E HA -0.100 4.251 4.350 0.001 0.000 0.193 25 E C 1.814 178.361 176.600 -0.087 0.000 0.985 25 E CA 0.924 57.305 56.400 -0.031 0.000 0.814 25 E CB -0.143 29.548 29.700 -0.014 0.000 0.752 25 E HN 0.587 nan 8.360 nan 0.000 0.466 26 I N 0.514 121.033 120.570 -0.085 0.000 2.353 26 I HA -0.133 4.038 4.170 0.001 0.000 0.248 26 I C 2.214 178.112 176.117 -0.364 0.000 1.119 26 I CA 1.068 62.219 61.300 -0.249 0.000 1.417 26 I CB -1.319 36.602 38.000 -0.131 0.000 1.078 26 I HN 0.060 nan 8.210 nan 0.000 0.421 27 A N 0.456 123.157 122.820 -0.198 0.000 1.933 27 A HA -0.235 4.085 4.320 0.001 0.000 0.218 27 A C 2.261 179.733 177.584 -0.186 0.000 1.175 27 A CA 1.465 53.380 52.037 -0.203 0.000 0.628 27 A CB -0.590 18.407 19.000 -0.004 0.000 0.814 27 A HN 0.488 nan 8.150 nan 0.000 0.444 28 Q N -1.129 118.590 119.800 -0.136 0.000 2.079 28 Q HA -0.113 4.227 4.340 0.001 0.000 0.200 28 Q C 2.081 177.988 176.000 -0.155 0.000 0.974 28 Q CA 1.357 57.089 55.803 -0.119 0.000 0.840 28 Q CB -0.327 28.358 28.738 -0.088 0.000 0.898 28 Q HN 0.599 nan 8.270 nan 0.000 0.430 29 L N 0.290 121.394 121.223 -0.198 0.000 2.017 29 L HA -0.169 4.172 4.340 0.001 0.000 0.208 29 L C 2.036 178.773 176.870 -0.222 0.000 1.073 29 L CA 1.808 56.527 54.840 -0.201 0.000 0.745 29 L CB -0.296 41.608 42.059 -0.258 0.000 0.894 29 L HN 0.235 nan 8.230 nan 0.000 0.432 30 M N -1.497 117.899 119.600 -0.339 0.000 2.159 30 M HA -0.189 4.291 4.480 0.001 0.000 0.263 30 M C 2.500 178.678 176.300 -0.204 0.000 1.063 30 M CA 1.847 56.949 55.300 -0.331 0.000 1.110 30 M CB -0.484 31.794 32.600 -0.537 0.000 1.374 30 M HN 0.432 nan 8.290 nan 0.000 0.411 31 S N 0.626 116.222 115.700 -0.173 0.000 2.382 31 S HA -0.126 4.344 4.470 0.001 0.000 0.228 31 S C 1.767 176.322 174.600 -0.074 0.000 1.027 31 S CA 1.012 59.150 58.200 -0.104 0.000 0.991 31 S CB -0.155 62.994 63.200 -0.085 0.000 0.823 31 S HN 0.314 nan 8.310 nan 0.000 0.469 32 L N 1.555 122.724 121.223 -0.089 0.000 2.046 32 L HA 0.122 4.463 4.340 0.001 0.000 0.208 32 L C 2.058 178.898 176.870 -0.051 0.000 1.077 32 L CA 1.608 56.402 54.840 -0.077 0.000 0.747 32 L CB -0.590 41.400 42.059 -0.116 0.000 0.896 32 L HN 0.395 nan 8.230 nan 0.000 0.432 33 I N -1.128 119.417 120.570 -0.042 0.000 2.315 33 I HA -0.307 3.864 4.170 0.001 0.000 0.248 33 I C 2.234 178.365 176.117 0.023 0.000 1.117 33 I CA 1.275 62.574 61.300 -0.002 0.000 1.404 33 I CB -0.185 37.836 38.000 0.035 0.000 1.071 33 I HN 0.215 nan 8.210 nan 0.000 0.419 34 I N 0.447 121.025 120.570 0.013 0.000 2.500 34 I HA -0.191 3.979 4.170 0.001 0.000 0.252 34 I C 1.786 177.928 176.117 0.043 0.000 1.142 34 I CA 1.097 62.420 61.300 0.039 0.000 1.451 34 I CB -0.248 37.765 38.000 0.022 0.000 1.093 34 I HN 0.297 nan 8.210 nan 0.000 0.430 35 N N -0.390 118.327 118.700 0.029 0.000 2.294 35 N HA 0.068 4.808 4.740 0.001 0.000 0.186 35 N C 0.352 175.904 175.510 0.070 0.000 1.107 35 N CA 0.278 53.355 53.050 0.044 0.000 0.884 35 N CB 0.502 39.002 38.487 0.022 0.000 1.030 35 N HN 0.130 nan 8.380 nan 0.000 0.482 36 T N 1.600 116.189 114.554 0.059 0.000 2.901 36 T HA 0.086 4.437 4.350 0.001 0.000 0.301 36 T C -0.178 174.621 174.700 0.164 0.000 1.012 36 T CA -0.233 61.921 62.100 0.090 0.000 1.135 36 T CB 0.437 69.322 68.868 0.029 0.000 0.936 36 T HN -0.014 nan 8.240 nan 0.000 0.539 37 F N 5.005 125.004 119.950 0.082 0.000 2.506 37 F HA 0.405 4.932 4.527 0.001 0.000 0.371 37 F C -0.530 175.385 175.800 0.192 0.000 1.078 37 F CA -0.671 57.393 58.000 0.106 0.000 1.195 37 F CB 0.004 39.044 39.000 0.067 0.000 1.099 37 F HN 0.566 nan 8.300 nan 0.000 0.548 38 Y N 4.602 124.517 120.300 -0.642 0.000 2.264 38 Y HA 0.197 4.748 4.550 0.001 0.000 0.321 38 Y C -0.217 175.435 175.900 -0.413 0.000 1.199 38 Y CA -0.602 57.256 58.100 -0.402 0.000 1.175 38 Y CB 0.922 39.298 38.460 -0.141 0.000 1.213 38 Y HN 0.486 nan 8.280 nan 0.000 0.414 39 S N 2.997 118.213 115.700 -0.806 0.000 2.470 39 S HA -0.059 4.412 4.470 0.001 0.000 0.225 39 S C 0.896 175.224 174.600 -0.454 0.000 1.006 39 S CA 0.452 58.331 58.200 -0.537 0.000 0.934 39 S CB -0.137 62.847 63.200 -0.360 0.000 0.778 39 S HN 0.741 nan 8.310 nan 0.000 0.517 40 N N 1.738 119.947 118.700 -0.819 0.000 3.243 40 N HA 0.066 4.806 4.740 0.001 0.000 0.310 40 N C 0.675 176.104 175.510 -0.135 0.000 1.313 40 N CA -0.070 52.707 53.050 -0.455 0.000 1.204 40 N CB 0.016 38.221 38.487 -0.471 0.000 1.483 40 N HN 0.305 nan 8.380 nan 0.000 0.553 41 K N 0.349 120.752 120.400 0.005 0.000 2.288 41 K HA -0.128 4.192 4.320 0.001 0.000 0.201 41 K C 1.618 178.339 176.600 0.202 0.000 1.048 41 K CA 0.787 57.170 56.287 0.160 0.000 0.956 41 K CB 0.156 32.734 32.500 0.131 0.000 0.746 41 K HN 0.567 nan 8.250 nan 0.000 0.461 42 E N 1.601 121.916 120.200 0.191 0.000 2.333 42 E HA -0.192 4.158 4.350 0.001 0.000 0.198 42 E C 1.641 178.171 176.600 -0.116 0.000 1.007 42 E CA 1.018 57.501 56.400 0.138 0.000 0.845 42 E CB -0.637 29.224 29.700 0.268 0.000 0.766 42 E HN 0.435 nan 8.360 nan 0.000 0.507 43 I N -0.226 120.296 120.570 -0.081 0.000 3.083 43 I HA -0.081 4.090 4.170 0.001 0.000 0.273 43 I C 2.128 178.115 176.117 -0.217 0.000 1.297 43 I CA 0.488 61.644 61.300 -0.240 0.000 1.452 43 I CB -0.981 36.925 38.000 -0.157 0.000 1.078 43 I HN 0.138 nan 8.210 nan 0.000 0.484 44 F N 0.579 120.430 119.950 -0.165 0.000 2.161 44 F HA -0.117 4.410 4.527 0.001 0.000 0.300 44 F C 1.923 177.625 175.800 -0.164 0.000 1.089 44 F CA 1.267 59.160 58.000 -0.178 0.000 1.282 44 F CB -1.057 37.802 39.000 -0.235 0.000 1.010 44 F HN 0.171 nan 8.300 nan 0.000 0.485 45 L N 1.968 122.331 121.223 -1.435 0.000 2.093 45 L HA -0.051 4.289 4.340 0.001 0.000 0.208 45 L C 2.829 179.454 176.870 -0.408 0.000 1.085 45 L CA 2.056 56.296 54.840 -1.001 0.000 0.755 45 L CB -0.874 40.561 42.059 -1.040 0.000 0.904 45 L HN 0.362 nan 8.230 nan 0.000 0.435 46 R N -1.245 119.056 120.500 -0.332 0.000 2.115 46 R HA -0.082 4.258 4.340 0.001 0.000 0.230 46 R C 1.705 177.928 176.300 -0.128 0.000 1.111 46 R CA 1.276 57.272 56.100 -0.172 0.000 0.976 46 R CB -0.702 29.506 30.300 -0.154 0.000 0.870 46 R HN 0.284 nan 8.270 nan 0.000 0.445 47 E N 1.462 121.577 120.200 -0.141 0.000 2.072 47 E HA -0.093 4.257 4.350 0.001 0.000 0.191 47 E C 2.199 178.766 176.600 -0.056 0.000 0.985 47 E CA 1.060 57.410 56.400 -0.083 0.000 0.801 47 E CB -0.184 29.474 29.700 -0.070 0.000 0.750 47 E HN 0.431 nan 8.360 nan 0.000 0.452 48 L N 0.437 121.625 121.223 -0.059 0.000 2.093 48 L HA -0.089 4.252 4.340 0.001 0.000 0.208 48 L C 2.537 179.385 176.870 -0.036 0.000 1.085 48 L CA 0.746 55.574 54.840 -0.021 0.000 0.755 48 L CB -0.362 41.700 42.059 0.005 0.000 0.904 48 L HN 0.068 nan 8.230 nan 0.000 0.435 49 I N -0.847 119.689 120.570 -0.056 0.000 2.315 49 I HA -0.237 3.933 4.170 0.001 0.000 0.248 49 I C 2.573 178.681 176.117 -0.016 0.000 1.117 49 I CA 0.934 62.213 61.300 -0.035 0.000 1.404 49 I CB -0.159 37.818 38.000 -0.038 0.000 1.071 49 I HN 0.158 nan 8.210 nan 0.000 0.419 50 S N 0.850 116.538 115.700 -0.020 0.000 2.382 50 S HA -0.138 4.332 4.470 0.001 0.000 0.228 50 S C 1.738 176.328 174.600 -0.017 0.000 1.027 50 S CA 1.195 59.391 58.200 -0.006 0.000 0.991 50 S CB -0.316 62.875 63.200 -0.015 0.000 0.823 50 S HN 0.441 nan 8.310 nan 0.000 0.469 51 N N 1.557 120.239 118.700 -0.031 0.000 2.120 51 N HA -0.010 4.730 4.740 0.001 0.000 0.188 51 N C 1.847 177.321 175.510 -0.059 0.000 1.024 51 N CA 1.097 54.120 53.050 -0.046 0.000 0.852 51 N CB -0.651 37.807 38.487 -0.048 0.000 1.003 51 N HN 0.227 nan 8.380 nan 0.000 0.424 52 S N 0.061 115.726 115.700 -0.058 0.000 2.368 52 S HA -0.120 4.350 4.470 0.001 0.000 0.225 52 S C 2.084 176.613 174.600 -0.118 0.000 1.030 52 S CA 1.184 59.333 58.200 -0.086 0.000 0.999 52 S CB -0.406 62.752 63.200 -0.070 0.000 0.844 52 S HN 0.408 nan 8.310 nan 0.000 0.459 53 S N 1.315 116.982 115.700 -0.054 0.000 2.368 53 S HA -0.174 4.296 4.470 0.001 0.000 0.225 53 S C 1.466 176.063 174.600 -0.006 0.000 1.030 53 S CA 1.497 59.697 58.200 -0.001 0.000 0.999 53 S CB -0.559 62.722 63.200 0.136 0.000 0.844 53 S HN 0.393 nan 8.310 nan 0.000 0.459 54 D N 1.359 121.751 120.400 -0.013 0.000 2.117 54 D HA 0.002 4.642 4.640 0.001 0.000 0.197 54 D C 2.191 178.466 176.300 -0.041 0.000 0.987 54 D CA 1.356 55.348 54.000 -0.014 0.000 0.829 54 D CB -0.655 40.129 40.800 -0.026 0.000 0.961 54 D HN 0.506 nan 8.370 nan 0.000 0.460 55 A N 0.259 123.031 122.820 -0.079 0.000 1.969 55 A HA -0.057 4.263 4.320 0.001 0.000 0.218 55 A C 2.325 179.832 177.584 -0.129 0.000 1.169 55 A CA 0.696 52.678 52.037 -0.091 0.000 0.635 55 A CB -0.576 18.362 19.000 -0.103 0.000 0.810 55 A HN 0.193 nan 8.150 nan 0.000 0.445 56 L N -0.684 120.401 121.223 -0.230 0.000 2.109 56 L HA -0.128 4.212 4.340 0.001 0.000 0.207 56 L C 1.934 178.715 176.870 -0.148 0.000 1.086 56 L CA 1.049 55.663 54.840 -0.377 0.000 0.760 56 L CB -0.485 40.966 42.059 -1.014 0.000 0.910 56 L HN 0.244 nan 8.230 nan 0.000 0.437 57 D N 0.382 120.782 120.400 -0.000 0.000 2.123 57 D HA -0.180 4.460 4.640 0.001 0.000 0.196 57 D C 2.175 178.536 176.300 0.102 0.000 0.992 57 D CA 1.216 55.294 54.000 0.131 0.000 0.833 57 D CB 0.006 40.869 40.800 0.105 0.000 0.954 57 D HN 0.260 nan 8.370 nan 0.000 0.455 58 K N -0.091 120.343 120.400 0.056 0.000 2.025 58 K HA -0.095 4.226 4.320 0.001 0.000 0.207 58 K C 2.117 178.764 176.600 0.077 0.000 1.049 58 K CA 0.494 56.835 56.287 0.089 0.000 0.933 58 K CB -0.102 32.426 32.500 0.047 0.000 0.714 58 K HN 0.069 nan 8.250 nan 0.000 0.438 59 I N 1.489 122.062 120.570 0.004 0.000 2.439 59 I HA -0.187 3.984 4.170 0.001 0.000 0.251 59 I C 2.325 178.445 176.117 0.006 0.000 1.139 59 I CA 1.134 62.416 61.300 -0.029 0.000 1.438 59 I CB -0.164 37.785 38.000 -0.086 0.000 1.085 59 I HN 0.041 nan 8.210 nan 0.000 0.427 60 R N -0.658 119.873 120.500 0.052 0.000 2.083 60 R HA -0.275 4.066 4.340 0.001 0.000 0.237 60 R C 2.464 178.840 176.300 0.127 0.000 1.137 60 R CA 2.150 58.308 56.100 0.097 0.000 0.951 60 R CB -0.761 29.637 30.300 0.165 0.000 0.851 60 R HN 0.458 nan 8.270 nan 0.000 0.434 61 Y N 1.814 122.124 120.300 0.016 0.000 2.145 61 Y HA -0.158 4.393 4.550 0.001 0.000 0.286 61 Y C 1.809 177.710 175.900 0.001 0.000 1.145 61 Y CA 1.877 59.983 58.100 0.010 0.000 1.148 61 Y CB -0.305 38.161 38.460 0.010 0.000 0.981 61 Y HN 0.173 nan 8.280 nan 0.000 0.507 62 E N -0.517 119.589 120.200 -0.157 0.000 2.150 62 E HA -0.159 4.191 4.350 0.001 0.000 0.193 62 E C 2.177 178.668 176.600 -0.181 0.000 0.985 62 E CA 1.377 57.618 56.400 -0.265 0.000 0.814 62 E CB -0.251 29.371 29.700 -0.130 0.000 0.752 62 E HN 0.578 nan 8.360 nan 0.000 0.466 63 S N 0.383 116.024 115.700 -0.098 0.000 2.561 63 S HA -0.041 4.430 4.470 0.001 0.000 0.225 63 S C 1.849 176.413 174.600 -0.061 0.000 0.977 63 S CA 0.134 58.293 58.200 -0.069 0.000 0.926 63 S CB -0.018 63.159 63.200 -0.039 0.000 0.769 63 S HN 0.035 nan 8.310 nan 0.000 0.533 64 L N 2.741 123.918 121.223 -0.076 0.000 2.083 64 L HA -0.003 4.338 4.340 0.001 0.000 0.209 64 L C 2.834 179.662 176.870 -0.070 0.000 1.083 64 L CA 2.224 57.033 54.840 -0.051 0.000 0.752 64 L CB -1.022 41.021 42.059 -0.026 0.000 0.899 64 L HN 0.713 nan 8.230 nan 0.000 0.433 65 T N -5.607 108.875 114.554 -0.121 0.000 3.022 65 T HA 0.091 4.441 4.350 0.001 0.000 0.250 65 T C 0.419 175.072 174.700 -0.078 0.000 1.060 65 T CA 0.003 62.044 62.100 -0.098 0.000 1.013 65 T CB 0.174 68.965 68.868 -0.129 0.000 0.982 65 T HN 0.095 nan 8.240 nan 0.000 0.508 66 D N 1.408 121.759 120.400 -0.082 0.000 2.330 66 D HA 0.364 5.004 4.640 0.001 0.000 0.249 66 D C -2.442 173.827 176.300 -0.052 0.000 1.306 66 D CA -2.235 51.729 54.000 -0.060 0.000 0.956 66 D CB 1.962 42.724 40.800 -0.063 0.000 1.261 66 D HN -0.106 nan 8.370 nan 0.000 0.544 67 P HA -0.106 nan 4.420 nan 0.000 0.222 67 P C 1.344 178.626 177.300 -0.030 0.000 1.147 67 P CA 0.841 63.923 63.100 -0.031 0.000 0.790 67 P CB 0.216 31.903 31.700 -0.022 0.000 0.780 68 S N -0.560 115.121 115.700 -0.030 0.000 2.474 68 S HA -0.079 4.392 4.470 0.001 0.000 0.235 68 S C 1.646 176.224 174.600 -0.036 0.000 0.997 68 S CA 0.724 58.907 58.200 -0.028 0.000 0.949 68 S CB -0.848 62.338 63.200 -0.023 0.000 0.766 68 S HN 0.174 nan 8.310 nan 0.000 0.517 69 K N 0.682 121.054 120.400 -0.047 0.000 2.442 69 K HA 0.190 4.511 4.320 0.001 0.000 0.198 69 K C 1.093 177.653 176.600 -0.066 0.000 1.042 69 K CA 0.595 56.844 56.287 -0.064 0.000 0.958 69 K CB -0.260 32.194 32.500 -0.077 0.000 0.766 69 K HN 0.459 nan 8.250 nan 0.000 0.474 70 L N 0.390 121.583 121.223 -0.049 0.000 2.607 70 L HA 0.027 4.368 4.340 0.001 0.000 0.228 70 L C 0.751 177.600 176.870 -0.035 0.000 1.123 70 L CA -0.098 54.716 54.840 -0.044 0.000 0.890 70 L CB 0.092 42.132 42.059 -0.032 0.000 1.103 70 L HN -0.008 nan 8.230 nan 0.000 0.468 71 D N 0.304 120.685 120.400 -0.032 0.000 2.263 71 D HA -0.137 4.503 4.640 0.001 0.000 0.208 71 D C 2.033 178.319 176.300 -0.024 0.000 0.971 71 D CA 1.387 55.373 54.000 -0.023 0.000 0.867 71 D CB 0.139 40.927 40.800 -0.020 0.000 0.929 71 D HN 0.311 nan 8.370 nan 0.000 0.492 72 S N -0.883 114.796 115.700 -0.035 0.000 2.631 72 S HA 0.420 4.891 4.470 0.001 0.000 0.217 72 S C 0.921 175.499 174.600 -0.037 0.000 0.958 72 S CA 0.058 58.236 58.200 -0.035 0.000 0.920 72 S CB 0.557 63.727 63.200 -0.049 0.000 0.776 72 S HN 0.252 nan 8.310 nan 0.000 0.517 73 G N 0.847 109.626 108.800 -0.035 0.000 2.542 73 G HA2 0.074 4.035 3.960 0.001 0.000 0.391 73 G HA3 0.074 4.035 3.960 0.001 0.000 0.391 73 G C -0.241 174.634 174.900 -0.042 0.000 1.551 73 G CA -0.862 44.218 45.100 -0.034 0.000 0.946 73 G HN 0.099 nan 8.290 nan 0.000 0.662 74 K N -0.018 120.369 120.400 -0.021 0.000 2.262 74 K HA 0.087 4.407 4.320 0.001 0.000 0.200 74 K C 0.504 177.095 176.600 -0.014 0.000 1.049 74 K CA 0.489 56.768 56.287 -0.014 0.000 0.979 74 K CB 0.262 32.764 32.500 0.003 0.000 0.773 74 K HN 0.499 nan 8.250 nan 0.000 0.474 75 E N 1.491 121.681 120.200 -0.016 0.000 2.324 75 E HA 0.112 4.462 4.350 0.001 0.000 0.271 75 E C -0.765 175.741 176.600 -0.155 0.000 1.028 75 E CA 0.223 56.624 56.400 0.001 0.000 0.890 75 E CB 0.537 30.310 29.700 0.122 0.000 1.004 75 E HN 0.086 nan 8.360 nan 0.000 0.431 76 L N 6.003 127.193 121.223 -0.054 0.000 2.277 76 L HA 0.464 4.805 4.340 0.001 0.000 0.284 76 L C 0.048 176.924 176.870 0.009 0.000 1.028 76 L CA -0.540 54.233 54.840 -0.111 0.000 0.835 76 L CB -0.006 42.073 42.059 0.035 0.000 1.215 76 L HN 0.682 nan 8.230 nan 0.000 0.425 77 H N 2.701 121.763 119.070 -0.015 0.000 2.948 77 H HA 0.631 5.188 4.556 0.001 0.000 0.315 77 H C -1.539 173.780 175.328 -0.015 0.000 1.360 77 H CA -1.085 54.984 56.048 0.035 0.000 1.125 77 H CB 2.134 31.937 29.762 0.069 0.000 1.844 77 H HN 0.315 nan 8.280 nan 0.000 0.529 78 I N 1.463 122.196 120.570 0.272 0.000 2.499 78 I HA 0.261 4.432 4.170 0.001 0.000 0.288 78 I C -0.940 175.233 176.117 0.093 0.000 1.048 78 I CA -0.487 60.896 61.300 0.138 0.000 1.062 78 I CB 2.044 40.083 38.000 0.065 0.000 1.238 78 I HN 0.492 nan 8.210 nan 0.000 0.426 79 N N 6.558 125.270 118.700 0.020 0.000 2.321 79 N HA 0.664 5.405 4.740 0.001 0.000 0.299 79 N C -1.375 174.002 175.510 -0.222 0.000 1.048 79 N CA -0.760 52.213 53.050 -0.129 0.000 0.836 79 N CB 2.304 40.615 38.487 -0.293 0.000 1.269 79 N HN 0.338 nan 8.380 nan 0.000 0.486 80 L N 3.119 124.211 121.223 -0.218 0.000 2.305 80 L HA 0.571 4.912 4.340 0.001 0.000 0.284 80 L C -0.739 175.981 176.870 -0.250 0.000 1.013 80 L CA -0.589 54.148 54.840 -0.172 0.000 0.819 80 L CB 1.282 43.310 42.059 -0.051 0.000 1.227 80 L HN 0.448 nan 8.230 nan 0.000 0.417 81 I N 5.260 125.684 120.570 -0.243 0.000 2.466 81 I HA 0.318 4.488 4.170 0.001 0.000 0.279 81 I C -2.341 173.743 176.117 -0.055 0.000 1.033 81 I CA -1.694 59.481 61.300 -0.208 0.000 1.123 81 I CB 1.919 39.724 38.000 -0.324 0.000 1.237 81 I HN 0.323 nan 8.210 nan 0.000 0.460 82 P HA 0.224 nan 4.420 nan 0.000 0.286 82 P C -1.070 176.254 177.300 0.039 0.000 1.261 82 P CA -0.487 62.633 63.100 0.034 0.000 0.821 82 P CB 1.483 33.217 31.700 0.056 0.000 1.013 83 N N 2.265 120.983 118.700 0.030 0.000 2.571 83 N HA 0.103 4.843 4.740 0.001 0.000 0.286 83 N C 0.396 175.925 175.510 0.031 0.000 1.138 83 N CA -0.309 52.761 53.050 0.033 0.000 0.859 83 N CB 1.285 39.789 38.487 0.029 0.000 1.414 83 N HN 0.170 nan 8.380 nan 0.000 0.529 84 K N 1.393 121.813 120.400 0.032 0.000 2.217 84 K HA -0.078 4.242 4.320 0.001 0.000 0.202 84 K C 1.502 178.119 176.600 0.029 0.000 1.051 84 K CA 0.733 57.038 56.287 0.029 0.000 0.952 84 K CB 0.379 32.895 32.500 0.026 0.000 0.736 84 K HN 0.565 nan 8.250 nan 0.000 0.453 85 Q N 1.055 120.873 119.800 0.030 0.000 2.119 85 Q HA -0.167 4.173 4.340 0.001 0.000 0.201 85 Q C 0.698 176.720 176.000 0.036 0.000 0.972 85 Q CA 1.559 57.381 55.803 0.031 0.000 0.847 85 Q CB 0.266 29.022 28.738 0.030 0.000 0.903 85 Q HN 0.196 nan 8.270 nan 0.000 0.433 86 D N -0.173 120.250 120.400 0.039 0.000 2.354 86 D HA 0.017 4.657 4.640 0.001 0.000 0.209 86 D C 0.008 176.341 176.300 0.055 0.000 1.015 86 D CA 0.129 54.160 54.000 0.050 0.000 0.867 86 D CB 0.057 40.885 40.800 0.048 0.000 0.933 86 D HN 0.172 nan 8.370 nan 0.000 0.520 87 R N 0.979 121.503 120.500 0.040 0.000 3.333 87 R HA -0.161 4.179 4.340 0.001 0.000 0.256 87 R C -0.941 175.372 176.300 0.021 0.000 1.010 87 R CA 0.918 57.040 56.100 0.037 0.000 0.680 87 R CB -2.158 28.170 30.300 0.047 0.000 1.102 87 R HN 0.320 nan 8.270 nan 0.000 0.440 88 T N -1.852 112.697 114.554 -0.008 0.000 2.876 88 T HA 0.625 4.975 4.350 0.001 0.000 0.289 88 T C -0.469 174.202 174.700 -0.049 0.000 1.014 88 T CA -1.132 60.923 62.100 -0.076 0.000 0.986 88 T CB 2.279 71.061 68.868 -0.144 0.000 1.021 88 T HN 0.156 nan 8.240 nan 0.000 0.458 89 L N 2.235 123.421 121.223 -0.061 0.000 2.333 89 L HA 0.703 5.043 4.340 0.001 0.000 0.280 89 L C -0.543 176.295 176.870 -0.054 0.000 1.004 89 L CA -0.005 54.822 54.840 -0.021 0.000 0.820 89 L CB 1.860 43.951 42.059 0.052 0.000 1.247 89 L HN 0.953 nan 8.230 nan 0.000 0.416 90 T N 6.144 120.659 114.554 -0.064 0.000 2.792 90 T HA 0.622 4.972 4.350 0.001 0.000 0.280 90 T C -0.497 174.152 174.700 -0.085 0.000 0.990 90 T CA -0.103 61.950 62.100 -0.079 0.000 0.960 90 T CB 0.954 69.765 68.868 -0.096 0.000 0.939 90 T HN 0.317 nan 8.240 nan 0.000 0.439 91 I N 3.473 124.010 120.570 -0.054 0.000 2.330 91 I HA 0.405 4.575 4.170 0.001 0.000 0.289 91 I C -0.326 175.755 176.117 -0.059 0.000 1.001 91 I CA -0.535 60.732 61.300 -0.056 0.000 1.193 91 I CB 1.479 39.466 38.000 -0.021 0.000 1.345 91 I HN 0.314 nan 8.210 nan 0.000 0.461 92 V N 5.646 125.512 119.914 -0.079 0.000 2.495 92 V HA 0.606 4.726 4.120 0.001 0.000 0.298 92 V C -0.668 175.415 176.094 -0.018 0.000 1.031 92 V CA -0.575 61.693 62.300 -0.052 0.000 0.871 92 V CB 1.798 33.581 31.823 -0.068 0.000 0.988 92 V HN 0.875 nan 8.190 nan 0.000 0.432 93 D N 1.349 121.729 120.400 -0.034 0.000 2.547 93 D HA 0.505 5.145 4.640 0.001 0.000 0.231 93 D C 0.122 176.355 176.300 -0.112 0.000 1.099 93 D CA -0.435 53.528 54.000 -0.063 0.000 0.901 93 D CB 2.029 42.770 40.800 -0.099 0.000 1.478 93 D HN 0.489 nan 8.370 nan 0.000 0.471 94 T N -1.634 112.796 114.554 -0.208 0.000 3.258 94 T HA 0.531 4.882 4.350 0.001 0.000 0.259 94 T C 0.909 175.480 174.700 -0.214 0.000 0.963 94 T CA -0.470 61.491 62.100 -0.231 0.000 0.919 94 T CB -0.271 68.373 68.868 -0.374 0.000 1.110 94 T HN 0.537 nan 8.240 nan 0.000 0.550 95 G N 0.886 109.572 108.800 -0.191 0.000 2.489 95 G HA2 0.432 4.393 3.960 0.001 0.000 0.271 95 G HA3 0.432 4.393 3.960 0.001 0.000 0.271 95 G C 0.768 175.585 174.900 -0.139 0.000 1.427 95 G CA -0.716 44.276 45.100 -0.179 0.000 1.057 95 G HN 0.444 nan 8.290 nan 0.000 0.532 96 I N -0.271 120.230 120.570 -0.115 0.000 2.928 96 I HA 0.210 4.381 4.170 0.001 0.000 0.266 96 I C 1.390 177.448 176.117 -0.097 0.000 1.234 96 I CA 1.364 62.588 61.300 -0.127 0.000 1.483 96 I CB -0.564 37.392 38.000 -0.072 0.000 1.097 96 I HN 0.932 nan 8.210 nan 0.000 0.455 97 G N 1.206 109.985 108.800 -0.036 0.000 2.741 97 G HA2 -0.264 3.696 3.960 0.001 0.000 0.222 97 G HA3 -0.264 3.696 3.960 0.001 0.000 0.222 97 G C -0.479 174.492 174.900 0.118 0.000 1.364 97 G CA -0.158 44.956 45.100 0.023 0.000 0.866 97 G HN 0.251 nan 8.290 nan 0.000 0.555 98 M N 0.839 120.495 119.600 0.094 0.000 2.386 98 M HA 0.455 4.936 4.480 0.001 0.000 0.293 98 M C 0.724 177.018 176.300 -0.009 0.000 1.120 98 M CA -0.326 54.980 55.300 0.010 0.000 0.909 98 M CB 2.593 35.139 32.600 -0.091 0.000 1.661 98 M HN 1.107 nan 8.290 nan 0.000 0.452 99 T N -1.688 112.772 114.554 -0.158 0.000 2.766 99 T HA 0.198 4.549 4.350 0.001 0.000 0.295 99 T C 0.979 175.586 174.700 -0.155 0.000 1.024 99 T CA -0.444 61.568 62.100 -0.147 0.000 1.018 99 T CB 1.151 69.871 68.868 -0.246 0.000 1.002 99 T HN 0.842 nan 8.240 nan 0.000 0.532 100 K N 0.326 120.590 120.400 -0.227 0.000 2.063 100 K HA -0.126 4.194 4.320 0.001 0.000 0.208 100 K C 2.455 178.888 176.600 -0.278 0.000 1.048 100 K CA 1.329 57.346 56.287 -0.450 0.000 0.928 100 K CB -0.859 31.176 32.500 -0.774 0.000 0.713 100 K HN 0.731 nan 8.250 nan 0.000 0.442 101 A N 1.571 124.271 122.820 -0.201 0.000 1.902 101 A HA -0.188 4.133 4.320 0.001 0.000 0.217 101 A C 1.680 179.173 177.584 -0.151 0.000 1.181 101 A CA 1.948 53.896 52.037 -0.149 0.000 0.623 101 A CB -0.575 18.358 19.000 -0.111 0.000 0.818 101 A HN 0.387 nan 8.150 nan 0.000 0.443 102 D N 0.023 120.325 120.400 -0.164 0.000 2.123 102 D HA -0.153 4.487 4.640 0.001 0.000 0.196 102 D C 1.938 178.120 176.300 -0.196 0.000 0.992 102 D CA 0.964 54.866 54.000 -0.163 0.000 0.833 102 D CB -0.397 40.304 40.800 -0.166 0.000 0.954 102 D HN 0.410 nan 8.370 nan 0.000 0.455 103 L N 0.394 121.491 121.223 -0.211 0.000 1.989 103 L HA -0.168 4.173 4.340 0.001 0.000 0.211 103 L C 2.497 179.194 176.870 -0.288 0.000 1.071 103 L CA 0.995 55.675 54.840 -0.265 0.000 0.749 103 L CB -0.217 41.734 42.059 -0.181 0.000 0.890 103 L HN 0.040 nan 8.230 nan 0.000 0.431 104 I N -0.404 120.040 120.570 -0.211 0.000 2.315 104 I HA -0.283 3.888 4.170 0.001 0.000 0.248 104 I C 2.156 178.190 176.117 -0.138 0.000 1.117 104 I CA 0.908 62.094 61.300 -0.189 0.000 1.404 104 I CB -0.347 37.504 38.000 -0.248 0.000 1.071 104 I HN 0.357 nan 8.210 nan 0.000 0.419 105 N N 0.948 119.573 118.700 -0.124 0.000 2.135 105 N HA -0.123 4.617 4.740 0.001 0.000 0.186 105 N C 1.604 177.063 175.510 -0.086 0.000 1.027 105 N CA 1.170 54.176 53.050 -0.073 0.000 0.849 105 N CB -0.522 37.925 38.487 -0.067 0.000 1.002 105 N HN 0.296 nan 8.380 nan 0.000 0.425 106 N N 0.878 119.484 118.700 -0.157 0.000 2.120 106 N HA -0.021 4.720 4.740 0.001 0.000 0.188 106 N C 1.682 177.074 175.510 -0.197 0.000 1.024 106 N CA 0.691 53.633 53.050 -0.181 0.000 0.852 106 N CB -0.192 38.138 38.487 -0.261 0.000 1.003 106 N HN 0.285 nan 8.380 nan 0.000 0.424 107 L N -1.377 119.651 121.223 -0.324 0.000 2.513 107 L HA 0.263 4.603 4.340 0.001 0.000 0.222 107 L C 1.895 178.803 176.870 0.064 0.000 1.096 107 L CA 0.401 55.041 54.840 -0.332 0.000 0.857 107 L CB 0.022 41.467 42.059 -1.023 0.000 1.026 107 L HN 0.127 nan 8.230 nan 0.000 0.469 108 G N -0.373 108.412 108.800 -0.026 0.000 2.921 108 G HA2 0.067 4.028 3.960 0.001 0.000 0.213 108 G HA3 0.067 4.028 3.960 0.001 0.000 0.213 108 G C 0.630 175.715 174.900 0.308 0.000 1.143 108 G CA 0.744 45.959 45.100 0.192 0.000 0.764 108 G HN 0.335 nan 8.290 nan 0.000 0.542 109 T N -3.036 111.627 114.554 0.180 0.000 2.838 109 T HA 0.505 4.855 4.350 0.001 0.000 0.292 109 T C 1.193 175.959 174.700 0.111 0.000 1.113 109 T CA -0.699 61.487 62.100 0.144 0.000 1.008 109 T CB 1.558 70.484 68.868 0.098 0.000 1.259 109 T HN -0.153 nan 8.240 nan 0.000 0.520 110 I N 1.266 121.887 120.570 0.084 0.000 2.226 110 I HA 0.051 4.221 4.170 0.001 0.000 0.245 110 I C 2.443 178.597 176.117 0.061 0.000 1.100 110 I CA 1.411 62.753 61.300 0.070 0.000 1.374 110 I CB -1.150 36.883 38.000 0.055 0.000 1.057 110 I HN 1.081 nan 8.210 nan 0.000 0.413 111 A N 1.160 124.008 122.820 0.046 0.000 5.308 111 A HA -0.391 3.930 4.320 0.001 0.000 0.321 111 A C 1.460 179.061 177.584 0.027 0.000 1.849 111 A CA 2.145 54.199 52.037 0.027 0.000 0.713 111 A CB -1.353 17.654 19.000 0.011 0.000 1.360 111 A HN 0.418 nan 8.150 nan 0.000 0.384 112 K N 0.896 121.308 120.400 0.019 0.000 2.404 112 K HA 0.208 4.528 4.320 0.001 0.000 0.194 112 K C 0.903 177.523 176.600 0.033 0.000 1.023 112 K CA 0.679 56.977 56.287 0.019 0.000 1.094 112 K CB 0.008 32.510 32.500 0.003 0.000 0.841 112 K HN 0.825 nan 8.250 nan 0.000 0.523 113 S N -0.456 115.274 115.700 0.051 0.000 2.614 113 S HA 0.217 4.687 4.470 0.001 0.000 0.265 113 S C 0.938 175.598 174.600 0.101 0.000 1.303 113 S CA -0.557 57.689 58.200 0.077 0.000 1.000 113 S CB 1.440 64.703 63.200 0.104 0.000 0.935 113 S HN 0.194 nan 8.310 nan 0.000 0.551 114 G N 0.473 109.363 108.800 0.150 0.000 3.678 114 G HA2 0.292 4.252 3.960 0.001 0.000 0.287 114 G HA3 0.292 4.252 3.960 0.001 0.000 0.287 114 G C 0.711 175.743 174.900 0.220 0.000 1.280 114 G CA -0.250 44.983 45.100 0.222 0.000 1.118 114 G HN 0.747 nan 8.290 nan 0.000 0.563 115 T N 0.775 115.414 114.554 0.142 0.000 2.653 115 T HA -0.187 4.163 4.350 0.001 0.000 0.268 115 T C 2.428 177.171 174.700 0.071 0.000 1.035 115 T CA 1.444 63.609 62.100 0.108 0.000 1.154 115 T CB -0.048 68.850 68.868 0.050 0.000 0.862 115 T HN 0.390 nan 8.240 nan 0.000 0.441 116 K N 0.821 121.255 120.400 0.057 0.000 2.025 116 K HA 0.051 4.371 4.320 0.001 0.000 0.207 116 K C 2.729 179.333 176.600 0.008 0.000 1.049 116 K CA 1.158 57.456 56.287 0.020 0.000 0.933 116 K CB -0.322 32.194 32.500 0.028 0.000 0.714 116 K HN 0.293 nan 8.250 nan 0.000 0.438 117 A N 1.159 124.024 122.820 0.075 0.000 1.940 117 A HA -0.194 4.126 4.320 0.001 0.000 0.219 117 A C 1.984 179.484 177.584 -0.139 0.000 1.176 117 A CA 1.281 53.376 52.037 0.096 0.000 0.631 117 A CB -0.656 18.541 19.000 0.328 0.000 0.814 117 A HN 0.350 nan 8.150 nan 0.000 0.446 118 F N 0.384 120.018 119.950 -0.526 0.000 2.146 118 F HA -0.128 4.399 4.527 0.001 0.000 0.298 118 F C 2.270 177.767 175.800 -0.505 0.000 1.096 118 F CA 1.551 58.943 58.000 -1.013 0.000 1.275 118 F CB -0.288 38.245 39.000 -0.780 0.000 1.008 118 F HN 0.104 nan 8.300 nan 0.000 0.480 119 M N -0.073 119.292 119.600 -0.392 0.000 2.117 119 M HA -0.195 4.286 4.480 0.001 0.000 0.262 119 M C 1.997 178.099 176.300 -0.329 0.000 1.065 119 M CA 1.668 56.732 55.300 -0.392 0.000 1.114 119 M CB -1.190 31.289 32.600 -0.202 0.000 1.361 119 M HN 0.241 nan 8.290 nan 0.000 0.408 120 E N 0.439 120.502 120.200 -0.228 0.000 2.107 120 E HA -0.063 4.287 4.350 0.001 0.000 0.191 120 E C 2.135 178.633 176.600 -0.169 0.000 0.982 120 E CA 1.009 57.317 56.400 -0.153 0.000 0.809 120 E CB -0.085 29.569 29.700 -0.077 0.000 0.756 120 E HN 0.487 nan 8.360 nan 0.000 0.459 121 A N 1.277 123.959 122.820 -0.230 0.000 1.933 121 A HA -0.136 4.184 4.320 0.001 0.000 0.218 121 A C 2.151 179.608 177.584 -0.212 0.000 1.175 121 A CA 0.910 52.845 52.037 -0.169 0.000 0.628 121 A CB -0.559 18.345 19.000 -0.159 0.000 0.814 121 A HN 0.141 nan 8.150 nan 0.000 0.444 122 L N -0.836 120.154 121.223 -0.388 0.000 2.191 122 L HA -0.212 4.128 4.340 0.001 0.000 0.212 122 L C 2.455 179.207 176.870 -0.197 0.000 1.103 122 L CA 1.188 55.820 54.840 -0.346 0.000 0.769 122 L CB -0.420 41.323 42.059 -0.528 0.000 0.908 122 L HN 0.519 nan 8.230 nan 0.000 0.438 123 Q N -0.662 119.035 119.800 -0.172 0.000 2.425 123 Q HA 0.102 4.442 4.340 0.001 0.000 0.204 123 Q C 1.249 177.209 176.000 -0.068 0.000 0.933 123 Q CA 0.617 56.356 55.803 -0.107 0.000 0.939 123 Q CB 0.326 29.005 28.738 -0.099 0.000 1.044 123 Q HN 0.437 nan 8.270 nan 0.000 0.513 124 A N -0.448 122.334 122.820 -0.064 0.000 2.616 124 A HA 0.560 4.881 4.320 0.001 0.000 0.294 124 A C 0.977 178.556 177.584 -0.008 0.000 1.091 124 A CA 0.279 52.299 52.037 -0.028 0.000 0.971 124 A CB 0.316 19.305 19.000 -0.018 0.000 1.222 124 A HN 0.292 nan 8.150 nan 0.000 0.521 125 G N -1.498 107.294 108.800 -0.013 0.000 2.211 125 G HA2 0.180 4.140 3.960 0.001 0.000 0.201 125 G HA3 0.180 4.140 3.960 0.001 0.000 0.201 125 G C 0.562 175.478 174.900 0.027 0.000 0.997 125 G CA 0.055 45.163 45.100 0.012 0.000 0.652 125 G HN 1.620 nan 8.290 nan 0.000 0.500 126 A N 0.646 123.475 122.820 0.014 0.000 2.313 126 A HA 0.617 4.938 4.320 0.001 0.000 0.261 126 A C 0.364 177.962 177.584 0.025 0.000 1.090 126 A CA 0.541 52.609 52.037 0.053 0.000 0.807 126 A CB 0.375 19.418 19.000 0.071 0.000 1.055 126 A HN 0.827 nan 8.150 nan 0.000 0.492 127 D N -0.347 120.103 120.400 0.083 0.000 2.450 127 D HA 0.327 4.968 4.640 0.001 0.000 0.238 127 D C 0.627 176.961 176.300 0.056 0.000 1.020 127 D CA -0.606 53.425 54.000 0.052 0.000 1.010 127 D CB 1.107 41.989 40.800 0.137 0.000 1.342 127 D HN 0.318 nan 8.370 nan 0.000 0.530 128 I N 0.581 121.045 120.570 -0.177 0.000 2.423 128 I HA -0.279 3.892 4.170 0.001 0.000 0.254 128 I C 2.453 178.537 176.117 -0.056 0.000 1.151 128 I CA 1.441 62.624 61.300 -0.194 0.000 1.421 128 I CB -0.293 37.211 38.000 -0.827 0.000 1.079 128 I HN 0.448 nan 8.210 nan 0.000 0.431 129 S N 0.721 116.439 115.700 0.030 0.000 2.469 129 S HA -0.120 4.350 4.470 0.001 0.000 0.238 129 S C 1.724 176.373 174.600 0.081 0.000 0.998 129 S CA 0.805 59.073 58.200 0.115 0.000 0.957 129 S CB -0.402 62.915 63.200 0.196 0.000 0.764 129 S HN 0.461 nan 8.310 nan 0.000 0.514 130 M N 0.702 120.390 119.600 0.146 0.000 2.563 130 M HA 0.362 4.843 4.480 0.001 0.000 0.231 130 M C 1.689 178.074 176.300 0.141 0.000 1.136 130 M CA 0.117 55.529 55.300 0.186 0.000 1.026 130 M CB -0.343 32.456 32.600 0.331 0.000 1.597 130 M HN 0.348 nan 8.290 nan 0.000 0.495 131 I N 0.545 121.059 120.570 -0.092 0.000 2.335 131 I HA -0.205 3.965 4.170 0.001 0.000 0.251 131 I C 2.067 178.041 176.117 -0.238 0.000 1.129 131 I CA 1.453 62.427 61.300 -0.543 0.000 1.402 131 I CB -0.056 37.648 38.000 -0.493 0.000 1.069 131 I HN 0.359 nan 8.210 nan 0.000 0.424 132 G N -0.362 108.372 108.800 -0.111 0.000 2.534 132 G HA2 -0.194 3.766 3.960 0.001 0.000 0.217 132 G HA3 -0.194 3.766 3.960 0.001 0.000 0.217 132 G C 1.397 176.237 174.900 -0.100 0.000 1.128 132 G CA 0.183 45.232 45.100 -0.085 0.000 0.784 132 G HN 0.513 nan 8.290 nan 0.000 0.542 133 Q N -0.869 118.848 119.800 -0.139 0.000 2.436 133 Q HA 0.096 4.437 4.340 0.001 0.000 0.209 133 Q C 0.778 176.453 176.000 -0.542 0.000 0.965 133 Q CA 0.494 56.086 55.803 -0.353 0.000 0.910 133 Q CB 0.024 28.467 28.738 -0.492 0.000 0.980 133 Q HN 0.627 nan 8.270 nan 0.000 0.491 134 F N -1.286 118.589 119.950 -0.125 0.000 2.683 134 F HA 0.339 4.867 4.527 0.001 0.000 0.306 134 F C 1.225 176.978 175.800 -0.078 0.000 1.102 134 F CA 0.074 58.021 58.000 -0.088 0.000 1.244 134 F CB 1.106 40.046 39.000 -0.100 0.000 1.029 134 F HN 0.027 nan 8.300 nan 0.000 0.545 135 G N 0.935 109.751 108.800 0.027 0.000 2.155 135 G HA2 -0.287 3.674 3.960 0.001 0.000 0.257 135 G HA3 -0.287 3.674 3.960 0.001 0.000 0.257 135 G C 0.507 175.437 174.900 0.050 0.000 0.983 135 G CA 0.567 45.680 45.100 0.021 0.000 0.676 135 G HN 0.610 nan 8.290 nan 0.000 0.528 136 V N -2.595 117.349 119.914 0.050 0.000 2.988 136 V HA 0.692 4.812 4.120 0.001 0.000 0.356 136 V C 1.926 178.078 176.094 0.096 0.000 1.380 136 V CA 0.888 63.281 62.300 0.155 0.000 1.184 136 V CB 0.003 31.965 31.823 0.233 0.000 1.204 136 V HN 0.764 nan 8.190 nan 0.000 0.530 137 G N 0.947 109.746 108.800 -0.002 0.000 2.475 137 G HA2 -0.323 3.638 3.960 0.001 0.000 0.220 137 G HA3 -0.323 3.638 3.960 0.001 0.000 0.220 137 G C 1.151 176.040 174.900 -0.018 0.000 1.125 137 G CA 1.365 46.446 45.100 -0.031 0.000 0.755 137 G HN 0.635 nan 8.290 nan 0.000 0.565 138 F N 0.975 120.804 119.950 -0.202 0.000 2.154 138 F HA -0.169 4.359 4.527 0.001 0.000 0.301 138 F C 2.157 177.817 175.800 -0.233 0.000 1.087 138 F CA 1.182 58.999 58.000 -0.305 0.000 1.274 138 F CB -0.257 38.413 39.000 -0.549 0.000 1.009 138 F HN 0.230 nan 8.300 nan 0.000 0.485 139 Y N 0.437 120.651 120.300 -0.144 0.000 2.571 139 Y HA -0.059 4.491 4.550 0.001 0.000 0.294 139 Y C 2.766 178.609 175.900 -0.095 0.000 1.141 139 Y CA 0.819 58.825 58.100 -0.156 0.000 1.308 139 Y CB -1.187 37.271 38.460 -0.003 0.000 1.002 139 Y HN 0.232 nan 8.280 nan 0.000 0.551 140 S N -0.370 115.326 115.700 -0.008 0.000 2.500 140 S HA -0.174 4.297 4.470 0.001 0.000 0.239 140 S C 2.230 176.790 174.600 -0.066 0.000 0.989 140 S CA 0.590 58.792 58.200 0.003 0.000 0.951 140 S CB -0.547 62.662 63.200 0.016 0.000 0.759 140 S HN 0.379 nan 8.310 nan 0.000 0.523 141 A N 0.866 123.538 122.820 -0.246 0.000 1.986 141 A HA -0.058 4.262 4.320 0.001 0.000 0.220 141 A C 1.715 179.021 177.584 -0.462 0.000 1.171 141 A CA 1.326 53.109 52.037 -0.423 0.000 0.640 141 A CB -1.083 17.494 19.000 -0.706 0.000 0.811 141 A HN 0.681 nan 8.150 nan 0.000 0.451 142 Y N -0.190 119.997 120.300 -0.188 0.000 2.529 142 Y HA 0.170 4.721 4.550 0.001 0.000 0.290 142 Y C 1.722 177.568 175.900 -0.089 0.000 1.177 142 Y CA 0.150 58.187 58.100 -0.105 0.000 1.305 142 Y CB -0.272 38.162 38.460 -0.043 0.000 1.047 142 Y HN 0.209 nan 8.280 nan 0.000 0.522 143 L N -0.827 120.379 121.223 -0.029 0.000 2.217 143 L HA -0.116 4.224 4.340 0.001 0.000 0.211 143 L C 1.792 178.594 176.870 -0.113 0.000 1.107 143 L CA 1.128 55.952 54.840 -0.028 0.000 0.783 143 L CB -0.228 41.836 42.059 0.009 0.000 0.919 143 L HN 0.279 nan 8.230 nan 0.000 0.442 144 V N -5.387 114.355 119.914 -0.286 0.000 3.497 144 V HA 0.495 4.615 4.120 0.001 0.000 0.272 144 V C 0.635 176.575 176.094 -0.256 0.000 1.474 144 V CA -0.043 62.061 62.300 -0.328 0.000 1.025 144 V CB 0.112 31.504 31.823 -0.719 0.000 0.820 144 V HN 0.081 nan 8.190 nan 0.000 0.437 145 A N 1.445 124.098 122.820 -0.277 0.000 2.330 145 A HA 0.695 5.016 4.320 0.001 0.000 0.327 145 A C 0.897 178.434 177.584 -0.077 0.000 1.155 145 A CA 0.144 52.059 52.037 -0.203 0.000 0.803 145 A CB 1.231 20.040 19.000 -0.318 0.000 1.208 145 A HN 0.533 nan 8.150 nan 0.000 0.477 146 E N 1.580 121.791 120.200 0.018 0.000 2.230 146 E HA 0.041 4.391 4.350 0.001 0.000 0.192 146 E C 0.499 177.185 176.600 0.144 0.000 0.987 146 E CA 0.727 57.183 56.400 0.093 0.000 0.841 146 E CB 0.176 29.919 29.700 0.073 0.000 0.783 146 E HN 0.475 nan 8.360 nan 0.000 0.481 147 K N 0.715 121.185 120.400 0.117 0.000 2.498 147 K HA 0.422 4.742 4.320 0.001 0.000 0.254 147 K C -1.849 174.879 176.600 0.214 0.000 0.933 147 K CA -0.742 55.645 56.287 0.166 0.000 0.806 147 K CB 2.659 35.168 32.500 0.014 0.000 1.301 147 K HN -0.043 nan 8.250 nan 0.000 0.432 148 V N 2.368 122.432 119.914 0.251 0.000 2.604 148 V HA 0.461 4.582 4.120 0.001 0.000 0.305 148 V C -0.749 175.637 176.094 0.486 0.000 1.043 148 V CA -0.695 61.782 62.300 0.294 0.000 0.888 148 V CB 1.995 33.923 31.823 0.175 0.000 0.995 148 V HN 0.873 nan 8.190 nan 0.000 0.429 149 T N 3.745 118.552 114.554 0.422 0.000 2.792 149 T HA 0.593 4.944 4.350 0.001 0.000 0.280 149 T C -0.536 174.380 174.700 0.361 0.000 0.990 149 T CA -0.440 61.910 62.100 0.416 0.000 0.960 149 T CB 1.660 70.737 68.868 0.348 0.000 0.939 149 T HN 0.342 nan 8.240 nan 0.000 0.439 150 V N 5.059 125.229 119.914 0.427 0.000 2.350 150 V HA 0.470 4.590 4.120 0.001 0.000 0.285 150 V C -0.227 175.976 176.094 0.182 0.000 1.014 150 V CA -0.753 61.673 62.300 0.210 0.000 0.831 150 V CB 1.013 32.832 31.823 -0.006 0.000 1.000 150 V HN 0.805 nan 8.190 nan 0.000 0.433 151 I N 4.079 124.719 120.570 0.116 0.000 2.354 151 I HA 0.578 4.749 4.170 0.001 0.000 0.292 151 I C 0.107 176.262 176.117 0.064 0.000 0.989 151 I CA -0.034 61.330 61.300 0.107 0.000 1.188 151 I CB 1.981 40.034 38.000 0.088 0.000 1.342 151 I HN 0.573 nan 8.210 nan 0.000 0.457 152 T N 4.968 119.571 114.554 0.082 0.000 2.916 152 T HA 0.531 4.881 4.350 0.001 0.000 0.305 152 T C -1.274 173.477 174.700 0.086 0.000 1.119 152 T CA -0.671 61.462 62.100 0.056 0.000 1.008 152 T CB 1.617 70.499 68.868 0.023 0.000 1.129 152 T HN 0.515 nan 8.240 nan 0.000 0.480 153 K N 2.686 123.124 120.400 0.064 0.000 2.578 153 K HA 0.421 4.742 4.320 0.001 0.000 0.250 153 K C -1.468 175.182 176.600 0.084 0.000 0.955 153 K CA -0.730 55.603 56.287 0.077 0.000 0.825 153 K CB 0.715 33.236 32.500 0.036 0.000 1.151 153 K HN 0.708 nan 8.250 nan 0.000 0.432 154 H N 3.472 122.553 119.070 0.019 0.000 2.499 154 H HA 0.346 4.902 4.556 0.001 0.000 0.340 154 H C 0.116 175.447 175.328 0.006 0.000 1.148 154 H CA -0.309 55.740 56.048 0.001 0.000 1.215 154 H CB 1.616 31.378 29.762 -0.000 0.000 1.529 154 H HN 0.659 nan 8.280 nan 0.000 0.510 155 N N 1.870 120.437 118.700 -0.222 0.000 2.258 155 N HA -0.144 4.596 4.740 0.001 0.000 0.187 155 N C 0.290 175.881 175.510 0.136 0.000 1.012 155 N CA 1.104 54.120 53.050 -0.056 0.000 0.870 155 N CB 0.117 38.510 38.487 -0.157 0.000 0.977 155 N HN 0.592 nan 8.380 nan 0.000 0.434 156 D N -0.315 120.339 120.400 0.425 0.000 2.328 156 D HA 0.084 4.724 4.640 0.001 0.000 0.221 156 D C -0.090 176.298 176.300 0.147 0.000 1.072 156 D CA 0.381 54.527 54.000 0.243 0.000 0.850 156 D CB 0.407 41.327 40.800 0.201 0.000 0.922 156 D HN 0.171 nan 8.370 nan 0.000 0.516 157 D N -0.663 119.838 120.400 0.169 0.000 2.752 157 D HA 0.172 4.813 4.640 0.001 0.000 0.313 157 D C -0.489 175.898 176.300 0.146 0.000 1.225 157 D CA -0.425 53.663 54.000 0.147 0.000 0.976 157 D CB 1.538 42.426 40.800 0.147 0.000 1.443 157 D HN -0.355 nan 8.370 nan 0.000 0.515 158 E N 0.164 120.465 120.200 0.168 0.000 2.292 158 E HA 0.204 4.555 4.350 0.001 0.000 0.258 158 E C -0.384 176.223 176.600 0.011 0.000 1.115 158 E CA -0.467 55.952 56.400 0.032 0.000 0.929 158 E CB 0.457 30.099 29.700 -0.097 0.000 1.161 158 E HN 0.329 nan 8.360 nan 0.000 0.453 159 Q N 0.576 120.309 119.800 -0.112 0.000 2.286 159 Q HA 0.206 4.546 4.340 0.001 0.000 0.257 159 Q C -1.441 174.426 176.000 -0.222 0.000 0.941 159 Q CA 0.044 55.808 55.803 -0.065 0.000 0.912 159 Q CB 0.327 29.039 28.738 -0.043 0.000 1.192 159 Q HN 0.346 nan 8.270 nan 0.000 0.410 160 Y N 0.918 121.253 120.300 0.058 0.000 2.536 160 Y HA 0.654 5.205 4.550 0.001 0.000 0.347 160 Y C -0.419 175.542 175.900 0.102 0.000 1.000 160 Y CA -0.896 57.252 58.100 0.079 0.000 1.051 160 Y CB 2.323 40.832 38.460 0.083 0.000 1.259 160 Y HN 0.679 nan 8.280 nan 0.000 0.468 161 A N 2.321 125.320 122.820 0.299 0.000 2.304 161 A HA 0.520 4.841 4.320 0.001 0.000 0.314 161 A C -1.797 175.990 177.584 0.339 0.000 1.187 161 A CA -0.541 51.656 52.037 0.266 0.000 0.810 161 A CB 0.298 19.411 19.000 0.188 0.000 1.183 161 A HN 0.844 nan 8.150 nan 0.000 0.487 162 W N 2.139 123.518 121.300 0.132 0.000 2.496 162 W HA 0.656 5.316 4.660 0.001 0.000 0.327 162 W C -0.221 176.401 176.519 0.172 0.000 1.086 162 W CA -0.193 57.234 57.345 0.136 0.000 1.222 162 W CB 0.973 30.447 29.460 0.023 0.000 1.304 162 W HN 0.754 nan 8.180 nan 0.000 0.547 163 E N 3.607 123.631 120.200 -0.293 0.000 2.352 163 E HA 0.487 4.838 4.350 0.001 0.000 0.280 163 E C -1.802 174.431 176.600 -0.613 0.000 0.930 163 E CA -0.652 55.602 56.400 -0.244 0.000 0.765 163 E CB 2.139 31.831 29.700 -0.014 0.000 1.219 163 E HN 0.271 nan 8.360 nan 0.000 0.434 164 S N 1.465 117.002 115.700 -0.273 0.000 2.535 164 S HA 0.338 4.808 4.470 0.001 0.000 0.272 164 S C -0.999 173.764 174.600 0.273 0.000 1.149 164 S CA -0.538 57.650 58.200 -0.019 0.000 0.888 164 S CB 1.684 64.927 63.200 0.072 0.000 1.110 164 S HN 0.330 nan 8.310 nan 0.000 0.463 165 S N 2.786 118.613 115.700 0.212 0.000 2.561 165 S HA 0.633 5.104 4.470 0.001 0.000 0.245 165 S C 0.791 175.516 174.600 0.207 0.000 1.001 165 S CA 0.245 58.592 58.200 0.243 0.000 1.002 165 S CB -0.344 62.931 63.200 0.125 0.000 0.805 165 S HN 1.563 nan 8.310 nan 0.000 0.458 166 A N 1.140 124.074 122.820 0.190 0.000 5.823 166 A HA 0.108 4.428 4.320 0.001 0.000 0.273 166 A C 1.405 179.070 177.584 0.136 0.000 2.094 166 A CA 0.542 52.613 52.037 0.058 0.000 0.713 166 A CB -1.815 17.110 19.000 -0.125 0.000 1.132 166 A HN 1.781 nan 8.150 nan 0.000 0.363 167 G N -2.230 106.611 108.800 0.068 0.000 2.155 167 G HA2 0.334 4.294 3.960 0.001 0.000 0.257 167 G HA3 0.334 4.294 3.960 0.001 0.000 0.257 167 G C 1.369 176.342 174.900 0.123 0.000 0.983 167 G CA 1.091 46.237 45.100 0.076 0.000 0.676 167 G HN 3.195 nan 8.290 nan 0.000 0.528 168 G N -2.172 106.767 108.800 0.233 0.000 2.195 168 G HA2 0.214 4.174 3.960 0.001 0.000 0.224 168 G HA3 0.214 4.174 3.960 0.001 0.000 0.224 168 G C 0.525 175.659 174.900 0.391 0.000 0.990 168 G CA 1.281 46.574 45.100 0.320 0.000 0.639 168 G HN 2.529 nan 8.290 nan 0.000 0.514 169 S N -0.415 115.453 115.700 0.280 0.000 2.627 169 S HA 0.927 5.398 4.470 0.001 0.000 0.283 169 S C -0.649 173.892 174.600 -0.099 0.000 1.127 169 S CA -0.294 57.883 58.200 -0.038 0.000 0.863 169 S CB 2.596 65.740 63.200 -0.093 0.000 1.121 169 S HN 1.678 nan 8.310 nan 0.000 0.479 170 F N -1.122 118.566 119.950 -0.436 0.000 2.643 170 F HA 0.883 5.410 4.527 0.001 0.000 0.314 170 F C -0.465 175.165 175.800 -0.283 0.000 1.096 170 F CA -0.762 56.926 58.000 -0.521 0.000 0.953 170 F CB 1.328 39.764 39.000 -0.939 0.000 1.345 170 F HN 0.793 nan 8.300 nan 0.000 0.468 171 T N -0.476 113.995 114.554 -0.138 0.000 2.912 171 T HA 0.835 5.185 4.350 0.001 0.000 0.288 171 T C -1.296 173.484 174.700 0.132 0.000 1.030 171 T CA -0.810 61.286 62.100 -0.008 0.000 1.020 171 T CB 1.718 70.563 68.868 -0.038 0.000 1.056 171 T HN 0.747 nan 8.240 nan 0.000 0.480 172 V N 2.424 122.507 119.914 0.282 0.000 2.638 172 V HA 0.783 4.904 4.120 0.001 0.000 0.306 172 V C -0.266 175.999 176.094 0.284 0.000 1.052 172 V CA -1.074 61.418 62.300 0.321 0.000 0.885 172 V CB 1.786 33.832 31.823 0.372 0.000 0.999 172 V HN 1.196 nan 8.190 nan 0.000 0.424 173 R N 0.991 121.668 120.500 0.295 0.000 2.774 173 R HA 0.744 5.084 4.340 0.001 0.000 0.272 173 R C -0.385 176.075 176.300 0.267 0.000 1.000 173 R CA -0.709 55.539 56.100 0.248 0.000 0.906 173 R CB 1.571 31.952 30.300 0.135 0.000 1.227 173 R HN 0.635 nan 8.270 nan 0.000 0.468 174 T N -1.306 113.306 114.554 0.097 0.000 2.926 174 T HA 0.129 4.479 4.350 0.001 0.000 0.307 174 T C -0.318 174.332 174.700 -0.083 0.000 1.059 174 T CA -0.310 61.673 62.100 -0.194 0.000 1.122 174 T CB 0.823 69.563 68.868 -0.214 0.000 0.972 174 T HN 0.642 nan 8.240 nan 0.000 0.545 175 D N 1.222 121.547 120.400 -0.124 0.000 2.492 175 D HA 0.512 5.153 4.640 0.001 0.000 0.248 175 D C -0.368 175.902 176.300 -0.050 0.000 1.101 175 D CA -0.383 53.594 54.000 -0.037 0.000 0.840 175 D CB 1.324 42.130 40.800 0.010 0.000 1.209 175 D HN 0.884 nan 8.370 nan 0.000 0.524 176 T N -0.057 114.481 114.554 -0.026 0.000 2.901 176 T HA 0.685 5.036 4.350 0.001 0.000 0.293 176 T C 0.929 175.627 174.700 -0.004 0.000 1.084 176 T CA -0.136 61.951 62.100 -0.023 0.000 1.008 176 T CB 1.763 70.615 68.868 -0.027 0.000 1.170 176 T HN 0.685 nan 8.240 nan 0.000 0.509 177 G N 0.465 109.264 108.800 -0.002 0.000 2.254 177 G HA2 -0.195 3.766 3.960 0.001 0.000 0.225 177 G HA3 -0.195 3.766 3.960 0.001 0.000 0.225 177 G C 0.042 174.949 174.900 0.012 0.000 1.003 177 G CA 0.275 45.379 45.100 0.006 0.000 0.622 177 G HN 1.025 nan 8.290 nan 0.000 0.507 178 E N 1.434 121.642 120.200 0.013 0.000 3.909 178 E HA 0.344 4.694 4.350 0.001 0.000 0.236 178 E C -2.559 174.051 176.600 0.017 0.000 1.222 178 E CA -1.399 55.013 56.400 0.019 0.000 1.205 178 E CB 1.186 30.902 29.700 0.027 0.000 1.249 178 E HN 0.332 nan 8.360 nan 0.000 0.411 179 P HA 0.015 nan 4.420 nan 0.000 0.267 179 P C -0.093 177.215 177.300 0.013 0.000 1.205 179 P CA 0.130 63.234 63.100 0.007 0.000 0.765 179 P CB 0.492 32.193 31.700 0.001 0.000 0.828 180 M N 0.798 120.406 119.600 0.013 0.000 2.359 180 M HA 0.500 4.980 4.480 0.001 0.000 0.322 180 M C 1.177 177.480 176.300 0.004 0.000 1.166 180 M CA -0.295 55.013 55.300 0.014 0.000 1.067 180 M CB 1.148 33.755 32.600 0.013 0.000 1.523 180 M HN 0.275 nan 8.290 nan 0.000 0.467 181 G N 1.195 109.995 108.800 0.000 0.000 2.433 181 G HA2 -0.048 3.912 3.960 0.001 0.000 0.216 181 G HA3 -0.048 3.912 3.960 0.001 0.000 0.216 181 G C 0.575 175.460 174.900 -0.025 0.000 1.186 181 G CA 0.384 45.477 45.100 -0.012 0.000 0.779 181 G HN 0.800 nan 8.290 nan 0.000 0.543 182 R N -1.923 118.554 120.500 -0.037 0.000 2.736 182 R HA 0.492 4.832 4.340 0.001 0.000 0.250 182 R C -0.449 175.812 176.300 -0.065 0.000 1.098 182 R CA 0.316 56.382 56.100 -0.056 0.000 0.978 182 R CB 0.503 30.750 30.300 -0.088 0.000 1.263 182 R HN 0.896 nan 8.270 nan 0.000 0.460 183 G N 0.893 109.660 108.800 -0.056 0.000 2.278 183 G HA2 0.061 4.022 3.960 0.001 0.000 0.265 183 G HA3 0.061 4.022 3.960 0.001 0.000 0.265 183 G C -1.549 173.326 174.900 -0.041 0.000 1.329 183 G CA -0.331 44.729 45.100 -0.066 0.000 1.017 183 G HN 0.569 nan 8.290 nan 0.000 0.472 184 T N 0.982 115.507 114.554 -0.049 0.000 2.952 184 T HA 0.630 4.980 4.350 0.001 0.000 0.305 184 T C -0.805 173.876 174.700 -0.032 0.000 1.064 184 T CA -0.632 61.442 62.100 -0.042 0.000 1.008 184 T CB 1.808 70.632 68.868 -0.072 0.000 1.078 184 T HN 0.589 nan 8.240 nan 0.000 0.459 185 K N 2.087 122.480 120.400 -0.011 0.000 2.358 185 K HA 0.659 4.979 4.320 0.001 0.000 0.260 185 K C -1.059 175.550 176.600 0.015 0.000 0.956 185 K CA -0.795 55.489 56.287 -0.005 0.000 0.834 185 K CB 2.167 34.671 32.500 0.006 0.000 1.102 185 K HN 0.272 nan 8.250 nan 0.000 0.431 186 V N 5.351 125.272 119.914 0.012 0.000 2.347 186 V HA 0.351 4.471 4.120 0.001 0.000 0.280 186 V C -0.123 175.979 176.094 0.014 0.000 1.021 186 V CA -0.713 61.617 62.300 0.050 0.000 0.847 186 V CB 0.885 32.755 31.823 0.077 0.000 0.990 186 V HN 0.653 nan 8.190 nan 0.000 0.444 187 I N 6.288 126.867 120.570 0.015 0.000 2.307 187 I HA 0.363 4.533 4.170 0.001 0.000 0.289 187 I C -0.369 175.640 176.117 -0.180 0.000 1.021 187 I CA -0.293 60.945 61.300 -0.104 0.000 1.224 187 I CB 1.132 39.058 38.000 -0.123 0.000 1.376 187 I HN 0.363 nan 8.210 nan 0.000 0.470 188 L N 6.370 127.469 121.223 -0.207 0.000 2.255 188 L HA 0.321 4.661 4.340 0.001 0.000 0.289 188 L C 0.066 176.782 176.870 -0.257 0.000 1.046 188 L CA -0.544 54.172 54.840 -0.206 0.000 0.816 188 L CB 0.091 42.035 42.059 -0.191 0.000 1.197 188 L HN 0.513 nan 8.230 nan 0.000 0.427 189 H N 5.519 124.558 119.070 -0.052 0.000 2.969 189 H HA 0.258 4.814 4.556 0.001 0.000 0.269 189 H C 0.025 175.324 175.328 -0.049 0.000 1.223 189 H CA -0.368 55.664 56.048 -0.026 0.000 1.400 189 H CB 0.583 30.346 29.762 0.002 0.000 1.500 189 H HN 0.448 nan 8.280 nan 0.000 0.486 190 L N 2.797 124.032 121.223 0.021 0.000 2.439 190 L HA 0.078 4.418 4.340 0.001 0.000 0.269 190 L C 1.002 177.883 176.870 0.018 0.000 1.179 190 L CA -0.125 54.706 54.840 -0.016 0.000 0.828 190 L CB 0.618 42.673 42.059 -0.007 0.000 1.106 190 L HN 0.378 nan 8.230 nan 0.000 0.467 191 K N 1.479 121.881 120.400 0.004 0.000 2.380 191 K HA -0.072 4.248 4.320 0.001 0.000 0.267 191 K C 1.027 177.645 176.600 0.031 0.000 0.990 191 K CA -0.016 56.285 56.287 0.024 0.000 0.946 191 K CB 0.584 33.097 32.500 0.022 0.000 0.937 191 K HN 0.574 nan 8.250 nan 0.000 0.491 192 E N 1.625 121.844 120.200 0.033 0.000 2.160 192 E HA -0.240 4.111 4.350 0.001 0.000 0.195 192 E C 0.591 177.207 176.600 0.028 0.000 0.991 192 E CA 1.820 58.239 56.400 0.030 0.000 0.810 192 E CB 0.149 29.866 29.700 0.029 0.000 0.742 192 E HN 0.627 nan 8.360 nan 0.000 0.466 193 D N -0.673 119.746 120.400 0.032 0.000 2.342 193 D HA -0.049 4.591 4.640 0.001 0.000 0.221 193 D C 0.542 176.862 176.300 0.034 0.000 1.101 193 D CA 0.065 54.083 54.000 0.029 0.000 0.837 193 D CB 0.275 41.096 40.800 0.034 0.000 0.938 193 D HN 0.069 nan 8.370 nan 0.000 0.508 194 Q N 0.225 120.055 119.800 0.049 0.000 2.165 194 Q HA 0.105 4.445 4.340 0.001 0.000 0.245 194 Q C 1.011 177.065 176.000 0.091 0.000 0.841 194 Q CA 0.186 56.050 55.803 0.101 0.000 1.078 194 Q CB 0.635 29.456 28.738 0.138 0.000 1.169 194 Q HN 0.456 nan 8.270 nan 0.000 0.475 195 T N -2.728 111.839 114.554 0.021 0.000 3.118 195 T HA -0.099 4.251 4.350 0.001 0.000 0.260 195 T C 1.427 176.101 174.700 -0.044 0.000 1.139 195 T CA 0.767 62.876 62.100 0.013 0.000 1.085 195 T CB 0.013 68.886 68.868 0.008 0.000 0.934 195 T HN 0.490 nan 8.240 nan 0.000 0.518 196 E N 0.372 120.472 120.200 -0.166 0.000 2.209 196 E HA -0.227 4.124 4.350 0.001 0.000 0.196 196 E C 0.893 177.319 176.600 -0.291 0.000 0.993 196 E CA 1.044 57.275 56.400 -0.282 0.000 0.819 196 E CB -0.765 28.668 29.700 -0.445 0.000 0.745 196 E HN 0.660 nan 8.360 nan 0.000 0.477 197 Y N 0.709 121.049 120.300 0.065 0.000 2.502 197 Y HA 0.186 4.737 4.550 0.001 0.000 0.295 197 Y C 1.535 177.484 175.900 0.081 0.000 1.193 197 Y CA 0.297 58.465 58.100 0.112 0.000 1.295 197 Y CB 0.128 38.709 38.460 0.201 0.000 1.059 197 Y HN 0.042 nan 8.280 nan 0.000 0.514 198 L N -0.592 120.701 121.223 0.116 0.000 2.640 198 L HA 0.150 4.491 4.340 0.001 0.000 0.230 198 L C 0.209 177.110 176.870 0.051 0.000 1.123 198 L CA 0.177 55.066 54.840 0.082 0.000 0.900 198 L CB 0.099 42.191 42.059 0.055 0.000 1.146 198 L HN 0.066 nan 8.230 nan 0.000 0.484 199 E N 0.802 121.020 120.200 0.029 0.000 2.259 199 E HA 0.004 4.354 4.350 0.001 0.000 0.281 199 E C 0.479 177.094 176.600 0.025 0.000 1.027 199 E CA -0.155 56.252 56.400 0.012 0.000 0.838 199 E CB 1.628 31.317 29.700 -0.019 0.000 1.066 199 E HN 0.103 nan 8.360 nan 0.000 0.401 200 E N 3.730 123.945 120.200 0.025 0.000 2.085 200 E HA -0.259 4.092 4.350 0.001 0.000 0.194 200 E C 1.488 178.100 176.600 0.019 0.000 0.994 200 E CA 1.357 57.774 56.400 0.029 0.000 0.801 200 E CB 0.251 29.966 29.700 0.025 0.000 0.743 200 E HN 0.396 nan 8.360 nan 0.000 0.453 201 R N -0.226 120.278 120.500 0.007 0.000 2.096 201 R HA -0.133 4.207 4.340 0.001 0.000 0.235 201 R C 2.489 178.789 176.300 0.001 0.000 1.127 201 R CA 1.368 57.468 56.100 -0.000 0.000 0.968 201 R CB -0.213 30.082 30.300 -0.008 0.000 0.861 201 R HN -0.003 nan 8.270 nan 0.000 0.440 202 R N 1.296 121.797 120.500 0.001 0.000 2.073 202 R HA 0.006 4.346 4.340 0.001 0.000 0.229 202 R C 1.968 178.299 176.300 0.052 0.000 1.120 202 R CA 1.297 57.400 56.100 0.006 0.000 0.967 202 R CB -0.402 29.873 30.300 -0.042 0.000 0.862 202 R HN 0.156 nan 8.270 nan 0.000 0.436 203 I N 0.549 121.158 120.570 0.066 0.000 2.179 203 I HA -0.281 3.889 4.170 0.001 0.000 0.242 203 I C 2.068 178.204 176.117 0.032 0.000 1.088 203 I CA 1.515 62.859 61.300 0.074 0.000 1.357 203 I CB -0.270 37.774 38.000 0.073 0.000 1.051 203 I HN 0.168 nan 8.210 nan 0.000 0.409 204 K N 0.487 120.898 120.400 0.019 0.000 2.063 204 K HA -0.256 4.065 4.320 0.001 0.000 0.208 204 K C 2.079 178.669 176.600 -0.016 0.000 1.048 204 K CA 1.619 57.906 56.287 -0.001 0.000 0.928 204 K CB -0.214 32.284 32.500 -0.003 0.000 0.713 204 K HN 0.356 nan 8.250 nan 0.000 0.442 205 E N 1.101 121.295 120.200 -0.010 0.000 2.077 205 E HA -0.193 4.157 4.350 0.001 0.000 0.193 205 E C 1.934 178.512 176.600 -0.036 0.000 0.989 205 E CA 1.094 57.478 56.400 -0.025 0.000 0.800 205 E CB 0.010 29.702 29.700 -0.013 0.000 0.746 205 E HN 0.266 nan 8.360 nan 0.000 0.452 206 I N 0.368 120.940 120.570 0.004 0.000 2.353 206 I HA -0.204 3.966 4.170 0.001 0.000 0.248 206 I C 2.353 178.465 176.117 -0.008 0.000 1.119 206 I CA 0.397 61.714 61.300 0.029 0.000 1.417 206 I CB -0.018 38.026 38.000 0.074 0.000 1.078 206 I HN 0.040 nan 8.210 nan 0.000 0.421 207 V N 1.074 120.972 119.914 -0.028 0.000 2.343 207 V HA -0.306 3.814 4.120 0.001 0.000 0.247 207 V C 2.506 178.550 176.094 -0.084 0.000 1.051 207 V CA 1.937 64.210 62.300 -0.045 0.000 1.036 207 V CB -0.655 31.146 31.823 -0.036 0.000 0.654 207 V HN 0.412 nan 8.190 nan 0.000 0.451 208 K N 0.186 120.528 120.400 -0.098 0.000 2.148 208 K HA -0.204 4.117 4.320 0.001 0.000 0.204 208 K C 2.240 178.724 176.600 -0.193 0.000 1.050 208 K CA 1.495 57.699 56.287 -0.139 0.000 0.942 208 K CB -0.060 32.374 32.500 -0.109 0.000 0.724 208 K HN 0.402 nan 8.250 nan 0.000 0.446 209 K N -0.805 119.463 120.400 -0.219 0.000 2.076 209 K HA -0.113 4.207 4.320 0.001 0.000 0.204 209 K C 1.328 177.675 176.600 -0.423 0.000 1.051 209 K CA 1.226 57.288 56.287 -0.375 0.000 0.949 209 K CB 0.163 32.340 32.500 -0.539 0.000 0.726 209 K HN 0.284 nan 8.250 nan 0.000 0.443 210 H N -1.924 117.095 119.070 -0.084 0.000 3.255 210 H HA 0.263 4.819 4.556 0.001 0.000 0.256 210 H C 0.360 175.644 175.328 -0.073 0.000 1.049 210 H CA 0.179 56.188 56.048 -0.065 0.000 1.202 210 H CB 1.381 31.105 29.762 -0.063 0.000 1.497 210 H HN 0.011 nan 8.280 nan 0.000 0.503 211 S N 1.823 117.519 115.700 -0.007 0.000 2.843 211 S HA -0.007 4.463 4.470 0.001 0.000 0.249 211 S C 1.748 176.283 174.600 -0.107 0.000 1.047 211 S CA -0.318 57.866 58.200 -0.027 0.000 1.042 211 S CB 0.710 63.900 63.200 -0.016 0.000 0.936 211 S HN 0.392 nan 8.310 nan 0.000 0.531 212 Q N 0.361 119.994 119.800 -0.278 0.000 2.435 212 Q HA 0.059 4.399 4.340 0.001 0.000 0.207 212 Q C 0.145 175.869 176.000 -0.459 0.000 0.956 212 Q CA 1.213 56.759 55.803 -0.427 0.000 0.917 212 Q CB -0.460 27.901 28.738 -0.628 0.000 0.997 212 Q HN 0.546 nan 8.270 nan 0.000 0.497 213 F N 0.691 120.641 119.950 -0.001 0.000 2.653 213 F HA 0.346 4.874 4.527 0.001 0.000 0.304 213 F C 0.681 176.475 175.800 -0.010 0.000 1.092 213 F CA -1.308 56.687 58.000 -0.009 0.000 1.279 213 F CB 0.343 39.337 39.000 -0.010 0.000 1.044 213 F HN -0.112 nan 8.300 nan 0.000 0.564 214 I N 0.760 121.400 120.570 0.117 0.000 2.752 214 I HA 0.002 4.172 4.170 0.001 0.000 0.287 214 I C 1.628 177.777 176.117 0.052 0.000 1.188 214 I CA 0.417 61.779 61.300 0.103 0.000 1.427 214 I CB 0.329 38.391 38.000 0.104 0.000 1.365 214 I HN 0.235 nan 8.210 nan 0.000 0.585 215 G N 6.242 115.025 108.800 -0.030 0.000 3.383 215 G HA2 0.155 4.116 3.960 0.001 0.000 0.251 215 G HA3 0.155 4.116 3.960 0.001 0.000 0.251 215 G C -0.222 174.301 174.900 -0.628 0.000 1.203 215 G CA 0.118 45.039 45.100 -0.297 0.000 0.852 215 G HN 0.508 nan 8.290 nan 0.000 0.531 216 Y N -0.558 119.766 120.300 0.039 0.000 2.562 216 Y HA 0.439 4.990 4.550 0.001 0.000 0.345 216 Y C -2.178 173.753 175.900 0.053 0.000 1.045 216 Y CA -2.645 55.483 58.100 0.048 0.000 1.028 216 Y CB 1.942 40.430 38.460 0.047 0.000 1.297 216 Y HN -0.125 nan 8.280 nan 0.000 0.463 217 P HA 0.252 nan 4.420 nan 0.000 0.271 217 P C -0.754 176.628 177.300 0.137 0.000 1.216 217 P CA 0.334 63.517 63.100 0.138 0.000 0.771 217 P CB 0.965 32.737 31.700 0.119 0.000 0.864 218 I N 2.453 123.075 120.570 0.087 0.000 2.382 218 I HA 0.209 4.380 4.170 0.001 0.000 0.285 218 I C 0.194 176.345 176.117 0.057 0.000 1.007 218 I CA -0.268 61.073 61.300 0.068 0.000 1.142 218 I CB 1.516 39.542 38.000 0.045 0.000 1.289 218 I HN 0.152 nan 8.210 nan 0.000 0.453 219 T N 7.028 121.625 114.554 0.072 0.000 2.758 219 T HA 0.377 4.728 4.350 0.001 0.000 0.285 219 T C -0.429 174.373 174.700 0.170 0.000 0.981 219 T CA -0.381 61.787 62.100 0.114 0.000 0.965 219 T CB 1.381 70.338 68.868 0.149 0.000 0.927 219 T HN 0.221 nan 8.240 nan 0.000 0.448 220 L N 5.289 126.603 121.223 0.150 0.000 2.260 220 L HA 0.522 4.863 4.340 0.001 0.000 0.289 220 L C -0.901 176.141 176.870 0.286 0.000 1.057 220 L CA -0.528 54.410 54.840 0.163 0.000 0.811 220 L CB -0.489 41.622 42.059 0.087 0.000 1.184 220 L HN 0.396 nan 8.230 nan 0.000 0.429 221 F N 4.366 124.312 119.950 -0.006 0.000 2.459 221 F HA 0.263 4.790 4.527 0.001 0.000 0.346 221 F C 0.607 176.406 175.800 -0.001 0.000 1.128 221 F CA -0.334 57.661 58.000 -0.007 0.000 1.268 221 F CB 0.736 39.734 39.000 -0.004 0.000 1.161 221 F HN 0.156 nan 8.300 nan 0.000 0.583 222 V N 2.707 122.694 119.914 0.120 0.000 2.567 222 V HA 0.192 4.312 4.120 0.001 0.000 0.289 222 V C 0.076 176.214 176.094 0.073 0.000 1.049 222 V CA -1.005 61.334 62.300 0.065 0.000 0.969 222 V CB 1.339 33.166 31.823 0.006 0.000 0.995 222 V HN 0.607 nan 8.190 nan 0.000 0.471 223 E N 2.980 123.217 120.200 0.062 0.000 2.331 223 E HA 0.296 4.647 4.350 0.001 0.000 0.272 223 E C -0.442 176.179 176.600 0.035 0.000 1.036 223 E CA -0.509 55.925 56.400 0.057 0.000 0.864 223 E CB 1.345 31.074 29.700 0.050 0.000 1.035 223 E HN 0.524 nan 8.360 nan 0.000 0.408 224 K N 0.000 120.421 120.400 0.035 0.000 2.780 224 K HA 0.000 4.320 4.320 0.001 0.000 0.191 224 K CA 0.000 56.300 56.287 0.021 0.000 0.838 224 K CB 0.000 32.514 32.500 0.023 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543