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 3c6m_1_A DATA FIRST_RESID 4 DATA SEQUENCE SRHSTLDFML GXXXDGETIL KGLQSIFQEQ GMAESVHTWQ DHGYLATYTN DATA SEQUENCE KNGSFANLRI YPHGLVLLDL QSYXXXXXXX XXXDSILNKV EERMKELSXX DATA SEQUENCE XXXXVKRLPP IVRGGAIDRY WPTADGRLVE YDIDEVVYDE DSPYQNIKIL DATA SEQUENCE HSKQFGNILI LSGDVNLAES DLAYTRAIMG SGKEDYTGKD VLILGGGDGG DATA SEQUENCE ILCEIVKLKP KMVTMVEIDQ MVIDGCKKYM RKTCGDVLDN LKGDCYQVLI DATA SEQUENCE EDCIPVLKRY AKEGREFDYV INDLTAVPIS TXXXXXXTWE FLRLILDLSM DATA SEQUENCE KVLKQDGKYF TQGNCVNLTE ALSLYEEQLG RLYCPVEFSK EIVCVPSYLE DATA SEQUENCE LWVFYTVWKK A 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.648 174.600 0.080 0.000 1.055 4 S CA 0.000 58.246 58.200 0.076 0.000 1.107 4 S CB 0.000 63.279 63.200 0.131 0.000 0.593 5 R N 2.044 122.592 120.500 0.081 0.000 2.248 5 R HA 0.330 4.671 4.340 0.002 0.000 0.328 5 R C -1.280 175.072 176.300 0.087 0.000 1.067 5 R CA 0.028 56.178 56.100 0.082 0.000 0.924 5 R CB 0.293 30.635 30.300 0.070 0.000 1.013 5 R HN 0.406 nan 8.270 nan 0.000 0.454 6 H N 2.224 121.275 119.070 -0.031 0.000 2.718 6 H HA 0.328 4.885 4.556 0.002 0.000 0.295 6 H C -1.129 174.168 175.328 -0.051 0.000 1.051 6 H CA -0.379 55.631 56.048 -0.064 0.000 1.260 6 H CB 0.794 30.520 29.762 -0.060 0.000 1.403 6 H HN 0.448 nan 8.280 nan 0.000 0.488 7 S N 3.121 118.719 115.700 -0.170 0.000 2.617 7 S HA 0.587 5.059 4.470 0.002 0.000 0.283 7 S C -0.362 174.074 174.600 -0.274 0.000 1.189 7 S CA -0.414 57.667 58.200 -0.199 0.000 1.036 7 S CB 1.260 64.411 63.200 -0.082 0.000 1.014 7 S HN 0.814 nan 8.310 nan 0.000 0.522 8 T N -0.043 114.384 114.554 -0.211 0.000 2.912 8 T HA 0.713 5.065 4.350 0.002 0.000 0.299 8 T C -1.277 173.359 174.700 -0.107 0.000 1.052 8 T CA -0.763 61.238 62.100 -0.165 0.000 0.996 8 T CB 1.264 70.013 68.868 -0.199 0.000 1.070 8 T HN 0.343 nan 8.240 nan 0.000 0.465 9 L N 1.778 122.955 121.223 -0.075 0.000 2.470 9 L HA 0.714 5.055 4.340 0.002 0.000 0.268 9 L C -1.997 174.762 176.870 -0.185 0.000 0.964 9 L CA -0.373 54.378 54.840 -0.147 0.000 0.839 9 L CB 2.041 44.050 42.059 -0.084 0.000 1.276 9 L HN 0.757 nan 8.230 nan 0.000 0.403 10 D N 4.743 124.937 120.400 -0.344 0.000 2.502 10 D HA 0.499 5.141 4.640 0.002 0.000 0.249 10 D C -1.241 174.789 176.300 -0.449 0.000 1.092 10 D CA 0.469 54.327 54.000 -0.237 0.000 0.839 10 D CB 1.248 41.975 40.800 -0.123 0.000 1.264 10 D HN 0.193 nan 8.370 nan 0.000 0.511 11 F N 1.838 121.822 119.950 0.058 0.000 2.426 11 F HA 0.460 4.988 4.527 0.003 0.000 0.348 11 F C -0.023 175.811 175.800 0.056 0.000 1.124 11 F CA -0.978 57.053 58.000 0.053 0.000 1.008 11 F CB 1.117 40.152 39.000 0.059 0.000 1.139 11 F HN -0.026 nan 8.300 nan 0.000 0.452 12 M N 5.218 124.930 119.600 0.186 0.000 2.268 12 M HA 0.655 5.137 4.480 0.002 0.000 0.344 12 M C -0.741 175.639 176.300 0.134 0.000 1.106 12 M CA -0.118 55.259 55.300 0.128 0.000 1.010 12 M CB 1.435 34.073 32.600 0.063 0.000 1.649 12 M HN 0.446 nan 8.290 nan 0.000 0.443 13 L N 0.055 121.349 121.223 0.119 0.000 2.223 13 L HA 1.038 5.379 4.340 0.002 0.000 0.243 13 L C 0.536 177.452 176.870 0.076 0.000 1.105 13 L CA -1.189 53.710 54.840 0.098 0.000 0.943 13 L CB 1.306 43.426 42.059 0.101 0.000 1.542 13 L HN 0.731 nan 8.230 nan 0.000 0.437 19 G N 2.108 110.988 108.800 0.134 0.000 2.433 19 G HA2 -0.245 3.717 3.960 0.002 0.000 0.216 19 G HA3 -0.245 3.717 3.960 0.002 0.000 0.216 19 G C 1.057 176.043 174.900 0.144 0.000 1.186 19 G CA 1.045 46.274 45.100 0.215 0.000 0.779 19 G HN 0.577 nan 8.290 nan 0.000 0.543 20 E N -0.143 120.134 120.200 0.128 0.000 2.204 20 E HA -0.122 4.229 4.350 0.002 0.000 0.195 20 E C 2.515 179.071 176.600 -0.074 0.000 0.990 20 E CA 1.444 57.788 56.400 -0.094 0.000 0.821 20 E CB -0.020 29.678 29.700 -0.002 0.000 0.750 20 E HN 0.445 nan 8.360 nan 0.000 0.477 21 T N 0.614 115.161 114.554 -0.013 0.000 2.812 21 T HA -0.071 4.281 4.350 0.002 0.000 0.264 21 T C 1.893 176.576 174.700 -0.028 0.000 1.042 21 T CA 0.915 63.005 62.100 -0.017 0.000 1.140 21 T CB -0.128 68.739 68.868 -0.002 0.000 0.870 21 T HN 0.138 nan 8.240 nan 0.000 0.445 22 I N 0.775 121.335 120.570 -0.017 0.000 2.142 22 I HA -0.150 4.022 4.170 0.002 0.000 0.240 22 I C 2.351 178.457 176.117 -0.019 0.000 1.078 22 I CA 0.892 62.178 61.300 -0.024 0.000 1.343 22 I CB -0.381 37.618 38.000 -0.003 0.000 1.046 22 I HN 0.139 nan 8.210 nan 0.000 0.405 23 L N 1.042 122.248 121.223 -0.028 0.000 1.990 23 L HA -0.271 4.071 4.340 0.002 0.000 0.213 23 L C 2.418 179.284 176.870 -0.007 0.000 1.072 23 L CA 1.996 56.822 54.840 -0.023 0.000 0.755 23 L CB -0.725 41.228 42.059 -0.176 0.000 0.889 23 L HN 0.091 nan 8.230 nan 0.000 0.432 24 K N -0.741 119.630 120.400 -0.048 0.000 2.044 24 K HA -0.156 4.165 4.320 0.002 0.000 0.210 24 K C 1.971 178.559 176.600 -0.020 0.000 1.049 24 K CA 1.373 57.642 56.287 -0.030 0.000 0.927 24 K CB -0.800 31.675 32.500 -0.041 0.000 0.713 24 K HN 0.610 nan 8.250 nan 0.000 0.443 25 G N 0.972 109.752 108.800 -0.032 0.000 2.432 25 G HA2 -0.209 3.752 3.960 0.002 0.000 0.219 25 G HA3 -0.209 3.752 3.960 0.002 0.000 0.219 25 G C 1.418 176.280 174.900 -0.062 0.000 1.135 25 G CA 0.606 45.678 45.100 -0.048 0.000 0.767 25 G HN 0.120 nan 8.290 nan 0.000 0.550 26 L N 0.216 121.417 121.223 -0.038 0.000 2.253 26 L HA 0.025 4.367 4.340 0.002 0.000 0.205 26 L C 3.083 179.913 176.870 -0.066 0.000 1.078 26 L CA 0.865 55.667 54.840 -0.064 0.000 0.805 26 L CB -0.415 41.663 42.059 0.033 0.000 0.963 26 L HN 0.374 nan 8.230 nan 0.000 0.459 27 Q N 0.270 120.125 119.800 0.092 0.000 2.443 27 Q HA -0.141 4.201 4.340 0.002 0.000 0.213 27 Q C 1.921 177.961 176.000 0.067 0.000 0.982 27 Q CA 1.537 57.462 55.803 0.203 0.000 0.894 27 Q CB -0.494 28.405 28.738 0.269 0.000 0.947 27 Q HN 0.498 nan 8.270 nan 0.000 0.480 28 S N 1.889 117.567 115.700 -0.038 0.000 2.348 28 S HA -0.164 4.308 4.470 0.002 0.000 0.221 28 S C 1.980 176.500 174.600 -0.134 0.000 1.033 28 S CA 1.254 59.415 58.200 -0.064 0.000 1.010 28 S CB -0.657 62.501 63.200 -0.071 0.000 0.891 28 S HN 0.412 nan 8.310 nan 0.000 0.442 29 I N 0.822 121.216 120.570 -0.294 0.000 2.208 29 I HA -0.191 3.981 4.170 0.002 0.000 0.245 29 I C 2.251 178.150 176.117 -0.364 0.000 1.097 29 I CA 1.522 62.585 61.300 -0.395 0.000 1.363 29 I CB -0.667 36.956 38.000 -0.629 0.000 1.051 29 I HN 0.143 nan 8.210 nan 0.000 0.413 30 F N 0.451 120.267 119.950 -0.225 0.000 2.084 30 F HA -0.168 4.360 4.527 0.002 0.000 0.296 30 F C 2.747 178.487 175.800 -0.100 0.000 1.111 30 F CA 1.156 58.988 58.000 -0.281 0.000 1.224 30 F CB -1.080 37.430 39.000 -0.818 0.000 0.991 30 F HN 0.035 nan 8.300 nan 0.000 0.471 31 Q N 0.869 120.749 119.800 0.133 0.000 2.152 31 Q HA -0.253 4.088 4.340 0.002 0.000 0.206 31 Q C 1.966 178.001 176.000 0.058 0.000 0.985 31 Q CA 1.612 57.484 55.803 0.115 0.000 0.863 31 Q CB -0.388 28.410 28.738 0.100 0.000 0.904 31 Q HN 0.502 nan 8.270 nan 0.000 0.422 32 E N -0.604 119.602 120.200 0.010 0.000 2.463 32 E HA -0.135 4.216 4.350 0.002 0.000 0.201 32 E C 1.357 177.962 176.600 0.007 0.000 1.045 32 E CA 0.501 56.897 56.400 -0.007 0.000 0.872 32 E CB 0.316 29.988 29.700 -0.046 0.000 0.797 32 E HN 0.245 nan 8.360 nan 0.000 0.538 33 Q N -1.617 118.202 119.800 0.032 0.000 2.281 33 Q HA 0.134 4.475 4.340 0.002 0.000 0.215 33 Q C 1.023 177.063 176.000 0.067 0.000 0.867 33 Q CA 0.678 56.510 55.803 0.048 0.000 0.940 33 Q CB 1.681 30.459 28.738 0.066 0.000 1.111 33 Q HN 0.369 nan 8.270 nan 0.000 0.513 34 G N 1.390 110.235 108.800 0.075 0.000 2.157 34 G HA2 -0.264 3.698 3.960 0.002 0.000 0.248 34 G HA3 -0.264 3.698 3.960 0.002 0.000 0.248 34 G C 0.241 175.203 174.900 0.104 0.000 0.979 34 G CA 0.127 45.274 45.100 0.078 0.000 0.650 34 G HN 0.230 nan 8.290 nan 0.000 0.529 35 M N 1.359 121.046 119.600 0.145 0.000 2.188 35 M HA 0.526 5.007 4.480 0.002 0.000 0.354 35 M C 0.957 177.386 176.300 0.216 0.000 1.342 35 M CA 0.357 55.772 55.300 0.191 0.000 1.117 35 M CB 1.055 33.805 32.600 0.250 0.000 1.670 35 M HN 0.442 nan 8.290 nan 0.000 0.466 36 A N 3.518 126.425 122.820 0.144 0.000 2.366 36 A HA 0.347 4.668 4.320 0.002 0.000 0.249 36 A C -0.191 177.426 177.584 0.056 0.000 1.084 36 A CA -0.289 51.802 52.037 0.091 0.000 0.794 36 A CB 0.492 19.514 19.000 0.036 0.000 1.034 36 A HN 0.844 nan 8.150 nan 0.000 0.491 37 E N 0.170 120.352 120.200 -0.030 0.000 2.272 37 E HA 0.511 4.863 4.350 0.002 0.000 0.269 37 E C -0.973 175.504 176.600 -0.206 0.000 0.877 37 E CA -0.457 55.795 56.400 -0.246 0.000 0.755 37 E CB 1.593 31.183 29.700 -0.184 0.000 1.192 37 E HN 0.748 nan 8.360 nan 0.000 0.422 38 S N 2.556 118.090 115.700 -0.276 0.000 2.513 38 S HA 0.643 5.114 4.470 0.002 0.000 0.299 38 S C -1.050 173.429 174.600 -0.202 0.000 1.087 38 S CA -0.604 57.486 58.200 -0.184 0.000 1.012 38 S CB 1.673 64.788 63.200 -0.141 0.000 1.044 38 S HN 0.253 nan 8.310 nan 0.000 0.485 39 V N 4.316 124.155 119.914 -0.125 0.000 2.604 39 V HA 0.476 4.597 4.120 0.002 0.000 0.305 39 V C -0.423 175.643 176.094 -0.047 0.000 1.043 39 V CA -0.704 61.550 62.300 -0.078 0.000 0.888 39 V CB 1.618 33.409 31.823 -0.053 0.000 0.995 39 V HN 1.028 nan 8.190 nan 0.000 0.429 40 H N 3.623 122.598 119.070 -0.158 0.000 2.595 40 H HA 0.437 4.995 4.556 0.002 0.000 0.313 40 H C -0.426 174.715 175.328 -0.311 0.000 1.023 40 H CA -0.279 55.581 56.048 -0.314 0.000 1.218 40 H CB 1.564 31.020 29.762 -0.511 0.000 1.403 40 H HN 0.803 nan 8.280 nan 0.000 0.477 41 T N 2.530 116.710 114.554 -0.623 0.000 2.837 41 T HA 0.265 4.616 4.350 0.002 0.000 0.285 41 T C -0.070 174.282 174.700 -0.580 0.000 0.984 41 T CA -0.891 61.001 62.100 -0.345 0.000 1.049 41 T CB 1.316 70.149 68.868 -0.058 0.000 0.947 41 T HN 0.412 nan 8.240 nan 0.000 0.472 42 W N 0.486 121.595 121.300 -0.318 0.000 2.689 42 W HA 0.524 5.185 4.660 0.003 0.000 0.340 42 W C 0.352 176.786 176.519 -0.142 0.000 1.060 42 W CA -0.855 56.374 57.345 -0.193 0.000 1.218 42 W CB 1.535 30.951 29.460 -0.074 0.000 1.410 42 W HN 0.976 nan 8.180 nan 0.000 0.528 43 Q N 1.314 121.229 119.800 0.191 0.000 2.296 43 Q HA 0.162 4.504 4.340 0.002 0.000 0.263 43 Q C 0.042 176.145 176.000 0.172 0.000 1.026 43 Q CA 0.260 56.138 55.803 0.125 0.000 0.912 43 Q CB -0.153 nan 28.738 nan 0.000 1.198 43 Q HN 0.533 nan 8.270 nan 0.000 0.407 44 D N 1.297 121.720 120.400 0.039 0.000 2.686 44 D HA -0.185 4.457 4.640 0.002 0.000 0.235 44 D C 0.090 176.242 176.300 -0.248 0.000 1.160 44 D CA 1.709 55.663 54.000 -0.076 0.000 0.645 44 D CB -0.950 39.801 40.800 -0.082 0.000 1.039 44 D HN 0.898 nan 8.370 nan 0.000 0.423 45 H N -2.112 116.874 119.070 -0.140 0.000 3.650 45 H HA 0.391 4.949 4.556 0.002 0.000 0.260 45 H C 1.513 176.592 175.328 -0.414 0.000 1.194 45 H CA 0.481 56.323 56.048 -0.343 0.000 1.135 45 H CB 0.934 30.292 29.762 -0.672 0.000 1.612 45 H HN 0.362 nan 8.280 nan 0.000 0.703 46 G N 0.955 109.616 108.800 -0.231 0.000 2.499 46 G HA2 -0.248 3.714 3.960 0.002 0.000 0.232 46 G HA3 -0.248 3.714 3.960 0.002 0.000 0.232 46 G C -1.277 173.430 174.900 -0.321 0.000 1.251 46 G CA -0.349 44.526 45.100 -0.375 0.000 0.917 46 G HN 0.208 nan 8.290 nan 0.000 0.580 47 Y N -1.275 119.167 120.300 0.238 0.000 2.576 47 Y HA 0.748 5.299 4.550 0.002 0.000 0.346 47 Y C -0.013 176.085 175.900 0.330 0.000 1.018 47 Y CA -0.925 57.345 58.100 0.285 0.000 1.050 47 Y CB 2.125 40.663 38.460 0.130 0.000 1.280 47 Y HN 0.760 nan 8.280 nan 0.000 0.474 48 L N 2.303 123.782 121.223 0.426 0.000 2.406 48 L HA 0.899 5.241 4.340 0.002 0.000 0.270 48 L C -1.056 175.879 176.870 0.108 0.000 0.982 48 L CA -0.832 54.170 54.840 0.271 0.000 0.843 48 L CB 0.892 43.110 42.059 0.265 0.000 1.225 48 L HN 0.684 nan 8.230 nan 0.000 0.412 49 A N 3.196 126.055 122.820 0.065 0.000 2.304 49 A HA 0.836 5.158 4.320 0.002 0.000 0.323 49 A C -0.352 177.075 177.584 -0.261 0.000 1.195 49 A CA -0.365 51.589 52.037 -0.139 0.000 0.826 49 A CB 0.730 19.699 19.000 -0.051 0.000 1.184 49 A HN 0.680 nan 8.150 nan 0.000 0.496 50 T N 2.462 116.741 114.554 -0.459 0.000 2.812 50 T HA 0.567 4.918 4.350 0.002 0.000 0.282 50 T C -1.355 173.008 174.700 -0.561 0.000 0.990 50 T CA 0.135 62.038 62.100 -0.328 0.000 0.960 50 T CB 0.339 69.111 68.868 -0.160 0.000 0.948 50 T HN 0.422 nan 8.240 nan 0.000 0.438 51 Y N 1.643 121.890 120.300 -0.088 0.000 2.364 51 Y HA 0.572 5.124 4.550 0.002 0.000 0.340 51 Y C 0.878 176.788 175.900 0.017 0.000 0.975 51 Y CA -1.026 57.018 58.100 -0.094 0.000 1.089 51 Y CB 1.849 40.141 38.460 -0.281 0.000 1.192 51 Y HN 0.624 nan 8.280 nan 0.000 0.454 52 T N 0.021 114.671 114.554 0.159 0.000 2.863 52 T HA 0.478 4.830 4.350 0.002 0.000 0.285 52 T C -1.022 173.753 174.700 0.125 0.000 1.009 52 T CA -0.911 61.268 62.100 0.132 0.000 0.989 52 T CB 1.865 70.768 68.868 0.058 0.000 1.004 52 T HN 0.546 nan 8.240 nan 0.000 0.455 53 N N 1.161 119.932 118.700 0.118 0.000 2.269 53 N HA 0.238 4.980 4.740 0.002 0.000 0.304 53 N C 0.889 176.450 175.510 0.084 0.000 1.072 53 N CA -0.923 52.188 53.050 0.101 0.000 0.802 53 N CB 2.356 40.905 38.487 0.103 0.000 1.348 53 N HN 0.943 nan 8.380 nan 0.000 0.484 54 K N 2.029 122.474 120.400 0.074 0.000 2.362 54 K HA -0.126 4.196 4.320 0.002 0.000 0.200 54 K C 0.808 177.458 176.600 0.084 0.000 1.046 54 K CA 1.227 57.554 56.287 0.068 0.000 0.952 54 K CB -0.134 32.400 32.500 0.056 0.000 0.753 54 K HN 0.490 nan 8.250 nan 0.000 0.466 55 N N 0.781 119.538 118.700 0.095 0.000 2.573 55 N HA -0.060 4.681 4.740 0.002 0.000 0.187 55 N C 1.181 176.794 175.510 0.171 0.000 1.107 55 N CA 1.362 54.488 53.050 0.127 0.000 0.918 55 N CB 0.165 38.723 38.487 0.118 0.000 0.966 55 N HN 0.520 nan 8.380 nan 0.000 0.448 56 G N -1.021 107.846 108.800 0.110 0.000 2.218 56 G HA2 -0.249 3.713 3.960 0.002 0.000 0.216 56 G HA3 -0.249 3.713 3.960 0.002 0.000 0.216 56 G C 0.041 174.929 174.900 -0.018 0.000 0.994 56 G CA 0.242 45.368 45.100 0.044 0.000 0.637 56 G HN 0.821 nan 8.290 nan 0.000 0.505 57 S N 0.144 115.866 115.700 0.035 0.000 2.632 57 S HA 0.850 5.321 4.470 0.002 0.000 0.267 57 S C -0.209 174.487 174.600 0.160 0.000 1.276 57 S CA 0.169 58.395 58.200 0.043 0.000 0.998 57 S CB 1.780 64.990 63.200 0.017 0.000 0.953 57 S HN 1.764 nan 8.310 nan 0.000 0.547 58 F N -1.795 118.147 119.950 -0.014 0.000 2.685 58 F HA 0.891 5.419 4.527 0.002 0.000 0.315 58 F C -1.079 174.734 175.800 0.021 0.000 1.126 58 F CA -1.227 56.774 58.000 0.001 0.000 0.950 58 F CB 1.001 39.983 39.000 -0.030 0.000 1.360 58 F HN 0.871 nan 8.300 nan 0.000 0.469 59 A N 1.778 124.629 122.820 0.051 0.000 2.422 59 A HA 0.667 4.989 4.320 0.002 0.000 0.302 59 A C -1.909 175.761 177.584 0.144 0.000 1.041 59 A CA -0.921 51.071 52.037 -0.075 0.000 0.708 59 A CB 1.245 20.174 19.000 -0.118 0.000 1.257 59 A HN 0.895 nan 8.150 nan 0.000 0.414 60 N N 0.587 119.358 118.700 0.118 0.000 2.408 60 N HA 0.521 5.262 4.740 0.002 0.000 0.280 60 N C -1.298 174.302 175.510 0.150 0.000 1.002 60 N CA -0.438 52.717 53.050 0.175 0.000 0.907 60 N CB 1.826 40.450 38.487 0.229 0.000 1.161 60 N HN 0.480 nan 8.380 nan 0.000 0.488 61 L N 3.119 124.439 121.223 0.162 0.000 2.324 61 L HA 0.458 4.800 4.340 0.002 0.000 0.274 61 L C -0.776 176.213 176.870 0.199 0.000 1.012 61 L CA -0.634 54.329 54.840 0.206 0.000 0.859 61 L CB 0.472 42.693 42.059 0.270 0.000 1.224 61 L HN 0.415 nan 8.230 nan 0.000 0.429 62 R N 5.043 125.656 120.500 0.188 0.000 2.294 62 R HA 0.679 5.021 4.340 0.002 0.000 0.319 62 R C -1.390 174.988 176.300 0.130 0.000 0.984 62 R CA -0.261 55.918 56.100 0.131 0.000 0.861 62 R CB 0.673 31.029 30.300 0.093 0.000 1.104 62 R HN 0.673 nan 8.270 nan 0.000 0.451 63 I N 6.054 126.674 120.570 0.083 0.000 2.411 63 I HA 0.266 4.437 4.170 0.002 0.000 0.284 63 I C -0.729 175.358 176.117 -0.050 0.000 1.012 63 I CA -0.923 60.453 61.300 0.128 0.000 1.119 63 I CB 1.069 39.222 38.000 0.255 0.000 1.261 63 I HN 0.560 nan 8.210 nan 0.000 0.448 64 Y N 7.311 127.594 120.300 -0.029 0.000 2.304 64 Y HA 0.241 4.793 4.550 0.003 0.000 0.327 64 Y C -1.256 174.478 175.900 -0.276 0.000 1.209 64 Y CA -1.656 56.302 58.100 -0.238 0.000 1.299 64 Y CB 0.530 38.791 38.460 -0.331 0.000 1.249 64 Y HN 0.424 nan 8.280 nan 0.000 0.519 65 P HA -0.090 nan 4.420 nan 0.000 0.242 65 P C 0.008 177.259 177.300 -0.082 0.000 1.197 65 P CA 1.372 64.383 63.100 -0.148 0.000 0.765 65 P CB 0.061 31.665 31.700 -0.160 0.000 0.936 66 H N -2.355 116.765 119.070 0.084 0.000 2.469 66 H HA 0.457 5.015 4.556 0.003 0.000 0.286 66 H C 0.543 175.907 175.328 0.060 0.000 1.106 66 H CA -0.350 55.728 56.048 0.049 0.000 1.055 66 H CB -0.342 29.427 29.762 0.012 0.000 1.618 66 H HN 0.052 nan 8.280 nan 0.000 0.559 67 G N 1.493 110.382 108.800 0.148 0.000 2.368 67 G HA2 -0.237 3.724 3.960 0.002 0.000 0.290 67 G HA3 -0.237 3.724 3.960 0.002 0.000 0.290 67 G C -0.830 174.177 174.900 0.178 0.000 1.098 67 G CA 0.047 45.235 45.100 0.147 0.000 1.073 67 G HN 0.449 nan 8.290 nan 0.000 0.511 68 L N 0.836 122.183 121.223 0.207 0.000 2.372 68 L HA 0.738 5.079 4.340 0.002 0.000 0.274 68 L C -0.331 176.731 176.870 0.320 0.000 0.988 68 L CA -1.156 53.818 54.840 0.223 0.000 0.833 68 L CB 2.251 44.370 42.059 0.100 0.000 1.236 68 L HN 0.201 nan 8.230 nan 0.000 0.410 69 V N 6.553 126.652 119.914 0.308 0.000 2.350 69 V HA 0.510 4.632 4.120 0.002 0.000 0.285 69 V C -0.198 176.108 176.094 0.354 0.000 1.014 69 V CA -0.507 61.994 62.300 0.335 0.000 0.831 69 V CB 1.398 33.410 31.823 0.315 0.000 1.000 69 V HN 0.559 nan 8.190 nan 0.000 0.433 70 L N 5.823 127.230 121.223 0.308 0.000 2.341 70 L HA 0.673 5.014 4.340 0.002 0.000 0.278 70 L C -0.838 176.167 176.870 0.225 0.000 1.005 70 L CA -0.641 54.344 54.840 0.243 0.000 0.818 70 L CB 1.976 44.184 42.059 0.247 0.000 1.259 70 L HN 0.459 nan 8.230 nan 0.000 0.418 71 L N 2.577 123.911 121.223 0.186 0.000 2.365 71 L HA 0.597 4.939 4.340 0.002 0.000 0.273 71 L C -1.296 175.636 176.870 0.105 0.000 1.000 71 L CA 0.126 55.072 54.840 0.176 0.000 0.819 71 L CB 2.014 44.211 42.059 0.229 0.000 1.284 71 L HN 0.481 nan 8.230 nan 0.000 0.418 72 D N 3.949 124.408 120.400 0.098 0.000 2.575 72 D HA 0.777 5.418 4.640 0.002 0.000 0.236 72 D C -1.364 174.906 176.300 -0.051 0.000 1.075 72 D CA -0.075 53.965 54.000 0.067 0.000 0.860 72 D CB 2.157 43.073 40.800 0.194 0.000 1.475 72 D HN 0.325 nan 8.370 nan 0.000 0.474 73 L N 1.555 122.727 121.223 -0.083 0.000 2.472 73 L HA 0.541 4.882 4.340 0.002 0.000 0.260 73 L C -1.445 175.311 176.870 -0.190 0.000 0.963 73 L CA -0.498 54.214 54.840 -0.212 0.000 0.829 73 L CB 2.029 44.036 42.059 -0.087 0.000 1.348 73 L HN 0.477 nan 8.230 nan 0.000 0.408 74 Q N 1.576 121.153 119.800 -0.371 0.000 2.503 74 Q HA 0.725 5.067 4.340 0.002 0.000 0.268 74 Q C -0.942 174.934 176.000 -0.207 0.000 0.982 74 Q CA -1.044 54.638 55.803 -0.201 0.000 0.907 74 Q CB 1.974 30.631 28.738 -0.134 0.000 1.467 74 Q HN 0.424 nan 8.270 nan 0.000 0.394 75 S N 0.569 116.201 115.700 -0.114 0.000 3.026 75 S HA -0.057 4.415 4.470 0.002 0.000 0.867 75 S C -1.084 173.505 174.600 -0.019 0.000 0.627 75 S CA -0.472 57.701 58.200 -0.045 0.000 1.547 75 S CB -0.586 62.606 63.200 -0.014 0.000 1.065 75 S HN 0.532 nan 8.310 nan 0.000 0.794 88 S N 0.160 115.861 115.700 0.002 0.000 2.399 88 S HA -0.044 4.428 4.470 0.002 0.000 0.231 88 S C 2.070 176.657 174.600 -0.021 0.000 1.022 88 S CA 1.078 59.273 58.200 -0.008 0.000 0.983 88 S CB -0.235 62.959 63.200 -0.009 0.000 0.803 88 S HN 0.284 nan 8.310 nan 0.000 0.480 89 I N 1.260 121.821 120.570 -0.016 0.000 2.127 89 I HA -0.217 3.955 4.170 0.002 0.000 0.241 89 I C 2.042 178.142 176.117 -0.028 0.000 1.075 89 I CA 1.199 62.477 61.300 -0.038 0.000 1.334 89 I CB -0.386 37.625 38.000 0.019 0.000 1.040 89 I HN 0.231 nan 8.210 nan 0.000 0.405 90 L N 0.164 121.395 121.223 0.013 0.000 2.046 90 L HA -0.222 4.120 4.340 0.002 0.000 0.208 90 L C 2.349 179.239 176.870 0.033 0.000 1.077 90 L CA 1.218 56.079 54.840 0.036 0.000 0.747 90 L CB -0.820 41.253 42.059 0.024 0.000 0.896 90 L HN 0.297 nan 8.230 nan 0.000 0.432 91 N N 0.178 118.885 118.700 0.012 0.000 2.069 91 N HA -0.191 4.550 4.740 0.002 0.000 0.191 91 N C 1.824 177.334 175.510 0.001 0.000 1.031 91 N CA 1.260 54.316 53.050 0.010 0.000 0.852 91 N CB -0.222 38.264 38.487 -0.001 0.000 1.018 91 N HN 0.104 nan 8.380 nan 0.000 0.423 92 K N 0.594 120.975 120.400 -0.031 0.000 2.280 92 K HA 0.036 4.358 4.320 0.002 0.000 0.202 92 K C 1.924 178.477 176.600 -0.080 0.000 1.047 92 K CA 0.169 56.416 56.287 -0.066 0.000 0.942 92 K CB -0.534 31.901 32.500 -0.107 0.000 0.739 92 K HN 0.027 nan 8.250 nan 0.000 0.457 93 V N 0.673 120.559 119.914 -0.047 0.000 2.283 93 V HA -0.178 3.943 4.120 0.002 0.000 0.243 93 V C 1.943 178.068 176.094 0.051 0.000 1.039 93 V CA 1.504 63.792 62.300 -0.020 0.000 1.016 93 V CB -0.299 31.575 31.823 0.085 0.000 0.650 93 V HN 0.347 nan 8.190 nan 0.000 0.449 94 E N -0.095 120.211 120.200 0.177 0.000 2.130 94 E HA -0.297 4.055 4.350 0.002 0.000 0.196 94 E C 2.214 178.867 176.600 0.089 0.000 0.998 94 E CA 1.714 58.257 56.400 0.237 0.000 0.806 94 E CB -0.107 29.704 29.700 0.185 0.000 0.738 94 E HN 0.674 nan 8.360 nan 0.000 0.459 95 E N 0.142 120.359 120.200 0.028 0.000 2.051 95 E HA -0.196 4.155 4.350 0.002 0.000 0.192 95 E C 2.184 178.764 176.600 -0.033 0.000 0.991 95 E CA 0.841 57.239 56.400 -0.004 0.000 0.799 95 E CB 0.003 29.692 29.700 -0.017 0.000 0.748 95 E HN -0.051 nan 8.360 nan 0.000 0.449 96 R N 0.203 120.665 120.500 -0.064 0.000 2.092 96 R HA -0.045 4.296 4.340 0.002 0.000 0.231 96 R C 2.160 178.389 176.300 -0.118 0.000 1.119 96 R CA 1.151 57.196 56.100 -0.092 0.000 0.970 96 R CB -0.073 30.157 30.300 -0.118 0.000 0.864 96 R HN 0.134 nan 8.270 nan 0.000 0.440 97 M N 0.536 120.032 119.600 -0.173 0.000 2.159 97 M HA -0.166 4.316 4.480 0.002 0.000 0.263 97 M C 1.783 178.001 176.300 -0.137 0.000 1.063 97 M CA 1.638 56.772 55.300 -0.277 0.000 1.110 97 M CB -0.626 31.580 32.600 -0.657 0.000 1.374 97 M HN 0.112 nan 8.290 nan 0.000 0.411 98 K N 0.202 120.570 120.400 -0.053 0.000 2.063 98 K HA -0.202 4.119 4.320 0.002 0.000 0.208 98 K C 1.869 178.454 176.600 -0.025 0.000 1.048 98 K CA 1.589 57.869 56.287 -0.013 0.000 0.928 98 K CB -0.192 32.313 32.500 0.009 0.000 0.713 98 K HN 0.438 nan 8.250 nan 0.000 0.442 99 E N 0.765 120.942 120.200 -0.038 0.000 2.077 99 E HA -0.139 4.212 4.350 0.002 0.000 0.193 99 E C 1.667 178.244 176.600 -0.038 0.000 0.989 99 E CA 0.938 57.318 56.400 -0.035 0.000 0.800 99 E CB -0.025 29.651 29.700 -0.039 0.000 0.746 99 E HN 0.231 nan 8.360 nan 0.000 0.452 100 L N 0.732 121.921 121.223 -0.058 0.000 2.599 100 L HA 0.091 4.433 4.340 0.002 0.000 0.230 100 L C 1.127 177.974 176.870 -0.040 0.000 1.141 100 L CA -0.271 54.536 54.840 -0.056 0.000 0.877 100 L CB -0.276 41.733 42.059 -0.082 0.000 1.009 100 L HN 0.023 nan 8.230 nan 0.000 0.447 109 K N 3.220 123.480 120.400 -0.232 0.000 2.502 109 K HA 0.644 4.965 4.320 0.002 0.000 0.254 109 K C -0.594 175.897 176.600 -0.183 0.000 0.947 109 K CA -0.539 55.654 56.287 -0.158 0.000 0.834 109 K CB 1.544 33.979 32.500 -0.109 0.000 1.112 109 K HN 0.678 nan 8.250 nan 0.000 0.427 110 R N 6.230 126.649 120.500 -0.136 0.000 2.564 110 R HA 0.321 4.663 4.340 0.002 0.000 0.282 110 R C -0.753 175.498 176.300 -0.081 0.000 1.573 110 R CA -0.411 55.617 56.100 -0.120 0.000 1.588 110 R CB 0.162 30.397 30.300 -0.109 0.000 1.154 110 R HN 0.597 nan 8.270 nan 0.000 0.606 111 L N 3.297 124.472 121.223 -0.079 0.000 2.473 111 L HA 0.278 4.620 4.340 0.002 0.000 0.268 111 L C -1.695 175.145 176.870 -0.049 0.000 1.215 111 L CA -1.857 52.949 54.840 -0.056 0.000 0.823 111 L CB 0.224 42.251 42.059 -0.054 0.000 1.099 111 L HN 0.339 nan 8.230 nan 0.000 0.483 112 P HA 0.112 nan 4.420 nan 0.000 0.264 112 P C -2.408 174.883 177.300 -0.014 0.000 1.193 112 P CA -0.815 62.282 63.100 -0.005 0.000 0.763 112 P CB -0.186 31.529 31.700 0.025 0.000 0.810 113 P HA 0.065 nan 4.420 nan 0.000 0.265 113 P C -0.151 177.164 177.300 0.024 0.000 1.187 113 P CA 0.511 63.584 63.100 -0.044 0.000 0.766 113 P CB 0.305 31.994 31.700 -0.018 0.000 0.820 114 I N 2.467 123.030 120.570 -0.012 0.000 2.365 114 I HA 0.119 4.290 4.170 0.002 0.000 0.291 114 I C 0.076 176.239 176.117 0.076 0.000 1.004 114 I CA -0.766 60.539 61.300 0.008 0.000 1.311 114 I CB 1.186 39.071 38.000 -0.192 0.000 1.401 114 I HN -0.005 nan 8.210 nan 0.000 0.491 115 V N 7.748 127.782 119.914 0.201 0.000 2.432 115 V HA 0.286 4.408 4.120 0.002 0.000 0.271 115 V C 0.294 176.464 176.094 0.127 0.000 1.046 115 V CA -0.344 62.064 62.300 0.181 0.000 0.945 115 V CB 0.735 32.689 31.823 0.218 0.000 0.992 115 V HN 0.655 nan 8.190 nan 0.000 0.471 116 R N 3.289 123.833 120.500 0.072 0.000 2.445 116 R HA 0.560 4.902 4.340 0.002 0.000 0.308 116 R C 0.979 177.304 176.300 0.043 0.000 0.961 116 R CA -0.085 56.028 56.100 0.022 0.000 0.862 116 R CB 1.654 31.947 30.300 -0.012 0.000 1.144 116 R HN 0.993 nan 8.270 nan 0.000 0.447 117 G N 1.884 110.704 108.800 0.032 0.000 2.283 117 G HA2 -0.270 3.691 3.960 0.002 0.000 0.280 117 G HA3 -0.270 3.691 3.960 0.002 0.000 0.280 117 G C 0.474 175.411 174.900 0.063 0.000 1.029 117 G CA 0.183 45.307 45.100 0.041 0.000 0.840 117 G HN 0.867 nan 8.290 nan 0.000 0.505 118 G N -1.321 107.529 108.800 0.082 0.000 2.554 118 G HA2 0.594 4.555 3.960 0.002 0.000 0.238 118 G HA3 0.594 4.555 3.960 0.002 0.000 0.238 118 G C 1.291 176.234 174.900 0.072 0.000 1.259 118 G CA 0.500 45.651 45.100 0.086 0.000 0.843 118 G HN 1.340 nan 8.290 nan 0.000 0.582 119 A N 1.641 124.499 122.820 0.063 0.000 1.940 119 A HA 0.041 4.362 4.320 0.002 0.000 0.219 119 A C 1.238 178.861 177.584 0.064 0.000 1.176 119 A CA 0.740 52.809 52.037 0.054 0.000 0.631 119 A CB -0.272 18.754 19.000 0.042 0.000 0.814 119 A HN 0.601 nan 8.150 nan 0.000 0.446 120 I N 0.663 121.276 120.570 0.072 0.000 2.312 120 I HA 0.211 4.382 4.170 0.002 0.000 0.290 120 I C -0.919 175.260 176.117 0.102 0.000 1.008 120 I CA -0.674 60.678 61.300 0.087 0.000 1.226 120 I CB 1.324 39.368 38.000 0.073 0.000 1.371 120 I HN 0.025 nan 8.210 nan 0.000 0.468 121 D N 5.955 126.445 120.400 0.150 0.000 2.280 121 D HA 0.253 4.894 4.640 0.002 0.000 0.243 121 D C 0.637 177.024 176.300 0.144 0.000 1.129 121 D CA -0.208 53.863 54.000 0.118 0.000 0.848 121 D CB 1.179 42.045 40.800 0.111 0.000 1.107 121 D HN 0.435 nan 8.370 nan 0.000 0.471 122 R N 2.524 122.953 120.500 -0.120 0.000 2.373 122 R HA 0.106 4.448 4.340 0.002 0.000 0.221 122 R C -0.193 175.882 176.300 -0.376 0.000 0.893 122 R CA -0.109 55.866 56.100 -0.209 0.000 1.049 122 R CB 0.575 30.620 30.300 -0.425 0.000 1.119 122 R HN 0.405 nan 8.270 nan 0.000 0.535 123 Y N -0.189 119.923 120.300 -0.315 0.000 2.434 123 Y HA 0.210 4.762 4.550 0.002 0.000 0.341 123 Y C -0.713 174.756 175.900 -0.719 0.000 0.965 123 Y CA -0.925 56.995 58.100 -0.301 0.000 1.205 123 Y CB 0.447 38.759 38.460 -0.246 0.000 1.121 123 Y HN -0.024 nan 8.280 nan 0.000 0.507 124 W N 5.548 127.018 121.300 0.284 0.000 2.483 124 W HA 0.480 5.141 4.660 0.002 0.000 0.291 124 W C -2.555 174.101 176.519 0.228 0.000 0.997 124 W CA -2.210 55.239 57.345 0.172 0.000 1.591 124 W CB 0.798 30.227 29.460 -0.052 0.000 1.434 124 W HN 0.352 nan 8.180 nan 0.000 0.420 125 P HA -0.028 nan 4.420 nan 0.000 0.266 125 P C 0.708 178.134 177.300 0.209 0.000 1.193 125 P CA 0.445 63.669 63.100 0.207 0.000 0.770 125 P CB 0.604 32.381 31.700 0.128 0.000 0.836 126 T N -0.866 113.791 114.554 0.172 0.000 2.813 126 T HA 0.317 4.668 4.350 0.002 0.000 0.297 126 T C 1.443 176.227 174.700 0.140 0.000 1.036 126 T CA -0.072 62.123 62.100 0.159 0.000 1.044 126 T CB 0.492 69.447 68.868 0.144 0.000 0.993 126 T HN 0.348 nan 8.240 nan 0.000 0.535 127 A N 1.488 124.405 122.820 0.163 0.000 1.908 127 A HA -0.119 4.203 4.320 0.002 0.000 0.218 127 A C 1.950 179.590 177.584 0.093 0.000 1.181 127 A CA 1.746 53.867 52.037 0.142 0.000 0.627 127 A CB -1.005 18.111 19.000 0.194 0.000 0.818 127 A HN 0.992 nan 8.150 nan 0.000 0.445 128 D N -1.707 118.744 120.400 0.085 0.000 2.363 128 D HA 0.231 4.872 4.640 0.002 0.000 0.226 128 D C 1.069 177.405 176.300 0.061 0.000 1.020 128 D CA 0.943 54.979 54.000 0.059 0.000 0.892 128 D CB -0.720 40.107 40.800 0.046 0.000 0.900 128 D HN 0.954 nan 8.370 nan 0.000 0.531 129 G N 0.439 109.283 108.800 0.073 0.000 2.140 129 G HA2 -0.262 3.699 3.960 0.002 0.000 0.211 129 G HA3 -0.262 3.699 3.960 0.002 0.000 0.211 129 G C -0.077 174.860 174.900 0.063 0.000 1.013 129 G CA -0.377 44.763 45.100 0.066 0.000 0.705 129 G HN 0.431 nan 8.290 nan 0.000 0.508 130 R N -0.761 119.784 120.500 0.075 0.000 2.428 130 R HA 0.605 4.946 4.340 0.002 0.000 0.294 130 R C 0.046 176.398 176.300 0.087 0.000 1.000 130 R CA -0.998 55.144 56.100 0.070 0.000 0.960 130 R CB 1.357 31.697 30.300 0.066 0.000 1.076 130 R HN 0.174 nan 8.270 nan 0.000 0.475 131 L N 4.533 125.801 121.223 0.074 0.000 2.342 131 L HA 0.183 4.524 4.340 0.002 0.000 0.285 131 L C -0.611 176.329 176.870 0.117 0.000 1.095 131 L CA -0.060 54.836 54.840 0.093 0.000 0.843 131 L CB 0.737 42.830 42.059 0.057 0.000 1.201 131 L HN 0.443 nan 8.230 nan 0.000 0.445 132 V N 2.094 122.102 119.914 0.156 0.000 2.628 132 V HA 0.631 4.753 4.120 0.002 0.000 0.306 132 V C -0.307 175.895 176.094 0.179 0.000 1.045 132 V CA -0.885 61.484 62.300 0.116 0.000 0.905 132 V CB 1.687 33.525 31.823 0.024 0.000 0.997 132 V HN 0.791 nan 8.190 nan 0.000 0.436 133 E N 2.359 122.612 120.200 0.088 0.000 2.156 133 E HA 0.445 4.797 4.350 0.002 0.000 0.279 133 E C -1.590 174.987 176.600 -0.038 0.000 0.965 133 E CA -0.647 55.752 56.400 -0.002 0.000 0.789 133 E CB 1.250 30.935 29.700 -0.025 0.000 1.098 133 E HN 0.782 nan 8.360 nan 0.000 0.397 134 Y N 1.629 121.927 120.300 -0.003 0.000 2.403 134 Y HA 0.070 4.621 4.550 0.002 0.000 0.323 134 Y C 0.798 176.702 175.900 0.007 0.000 1.226 134 Y CA -0.713 57.440 58.100 0.088 0.000 1.235 134 Y CB 0.941 39.517 38.460 0.193 0.000 1.248 134 Y HN 0.524 nan 8.280 nan 0.000 0.489 135 D N 1.368 121.867 120.400 0.165 0.000 2.934 135 D HA 0.055 4.697 4.640 0.002 0.000 0.237 135 D C -0.380 175.947 176.300 0.046 0.000 1.158 135 D CA 0.224 54.250 54.000 0.043 0.000 0.971 135 D CB -0.543 40.229 40.800 -0.046 0.000 1.123 135 D HN 0.135 nan 8.370 nan 0.000 0.467 136 I N 1.961 122.585 120.570 0.090 0.000 2.428 136 I HA 0.110 4.281 4.170 0.002 0.000 0.289 136 I C 0.763 176.925 176.117 0.075 0.000 1.019 136 I CA -0.378 60.970 61.300 0.081 0.000 1.351 136 I CB 1.407 39.482 38.000 0.126 0.000 1.412 136 I HN 0.131 nan 8.210 nan 0.000 0.513 137 D N 2.949 123.415 120.400 0.110 0.000 2.539 137 D HA 0.164 4.805 4.640 0.002 0.000 0.232 137 D C 0.124 176.490 176.300 0.110 0.000 1.256 137 D CA -0.124 53.943 54.000 0.112 0.000 0.810 137 D CB 0.692 41.566 40.800 0.123 0.000 1.090 137 D HN 0.602 nan 8.370 nan 0.000 0.519 138 E N 0.131 120.402 120.200 0.118 0.000 2.381 138 E HA 0.302 4.654 4.350 0.002 0.000 0.286 138 E C -1.603 175.026 176.600 0.048 0.000 0.960 138 E CA -0.753 55.685 56.400 0.065 0.000 0.793 138 E CB 2.636 32.352 29.700 0.027 0.000 1.225 138 E HN -0.157 nan 8.360 nan 0.000 0.420 139 V N 4.848 124.772 119.914 0.017 0.000 2.372 139 V HA 0.066 4.187 4.120 0.002 0.000 0.261 139 V C 1.111 177.169 176.094 -0.060 0.000 1.055 139 V CA -0.032 62.263 62.300 -0.008 0.000 0.930 139 V CB 0.849 32.672 31.823 0.001 0.000 1.031 139 V HN 0.639 nan 8.190 nan 0.000 0.479 140 V N 4.737 124.588 119.914 -0.104 0.000 2.446 140 V HA 0.036 4.158 4.120 0.002 0.000 0.244 140 V C 0.248 176.190 176.094 -0.254 0.000 1.039 140 V CA 1.176 63.319 62.300 -0.261 0.000 1.045 140 V CB -0.250 31.352 31.823 -0.368 0.000 0.681 140 V HN 0.801 nan 8.190 nan 0.000 0.459 141 Y N -0.137 120.000 120.300 -0.272 0.000 2.480 141 Y HA 0.571 5.122 4.550 0.002 0.000 0.329 141 Y C -1.992 173.864 175.900 -0.073 0.000 1.127 141 Y CA -1.446 56.564 58.100 -0.151 0.000 1.037 141 Y CB 1.955 40.357 38.460 -0.097 0.000 1.320 141 Y HN 0.089 nan 8.280 nan 0.000 0.446 142 D N 4.552 124.611 120.400 -0.568 0.000 2.365 142 D HA 0.322 4.963 4.640 0.002 0.000 0.235 142 D C -1.533 174.451 176.300 -0.527 0.000 1.368 142 D CA -0.046 53.710 54.000 -0.407 0.000 1.001 142 D CB 1.050 41.747 40.800 -0.171 0.000 1.364 142 D HN 0.739 nan 8.370 nan 0.000 0.577 143 E N 1.660 121.534 120.200 -0.542 0.000 2.383 143 E HA 0.319 4.671 4.350 0.002 0.000 0.275 143 E C -1.220 175.311 176.600 -0.114 0.000 0.918 143 E CA -0.935 55.270 56.400 -0.325 0.000 0.764 143 E CB 1.752 31.235 29.700 -0.363 0.000 1.252 143 E HN 0.253 nan 8.360 nan 0.000 0.449 144 D N 1.716 122.083 120.400 -0.055 0.000 2.249 144 D HA 0.135 4.777 4.640 0.002 0.000 0.246 144 D C 0.094 176.406 176.300 0.021 0.000 1.114 144 D CA 0.002 53.998 54.000 -0.006 0.000 0.854 144 D CB 1.454 42.247 40.800 -0.012 0.000 1.132 144 D HN 0.368 nan 8.370 nan 0.000 0.461 145 S N 2.130 117.863 115.700 0.056 0.000 2.671 145 S HA 0.374 4.846 4.470 0.002 0.000 0.272 145 S C -1.686 172.900 174.600 -0.022 0.000 1.174 145 S CA -0.929 57.309 58.200 0.063 0.000 1.004 145 S CB 1.247 64.539 63.200 0.153 0.000 1.077 145 S HN 0.063 nan 8.310 nan 0.000 0.553 146 P HA 0.030 nan 4.420 nan 0.000 0.222 146 P C 0.359 177.424 177.300 -0.390 0.000 1.147 146 P CA 1.177 64.075 63.100 -0.337 0.000 0.790 146 P CB -0.134 31.214 31.700 -0.587 0.000 0.780 147 Y N -0.657 119.659 120.300 0.026 0.000 2.389 147 Y HA 0.142 4.694 4.550 0.003 0.000 0.292 147 Y C 1.484 177.400 175.900 0.025 0.000 1.117 147 Y CA 0.203 58.319 58.100 0.027 0.000 1.195 147 Y CB -0.013 38.466 38.460 0.032 0.000 1.076 147 Y HN 0.013 nan 8.280 nan 0.000 0.548 148 Q N -0.532 119.371 119.800 0.170 0.000 2.575 148 Q HA 0.200 4.542 4.340 0.002 0.000 0.290 148 Q C -1.475 174.568 176.000 0.072 0.000 0.963 148 Q CA -0.948 54.917 55.803 0.104 0.000 0.783 148 Q CB 1.610 30.409 28.738 0.100 0.000 1.467 148 Q HN 0.113 nan 8.270 nan 0.000 0.402 149 N N 1.120 119.848 118.700 0.047 0.000 2.497 149 N HA 0.301 5.042 4.740 0.002 0.000 0.271 149 N C -1.095 174.430 175.510 0.025 0.000 1.142 149 N CA -0.007 53.060 53.050 0.028 0.000 0.965 149 N CB 0.562 39.062 38.487 0.022 0.000 1.077 149 N HN 0.529 nan 8.380 nan 0.000 0.462 150 I N 2.876 123.467 120.570 0.035 0.000 2.410 150 I HA 0.273 4.444 4.170 0.002 0.000 0.286 150 I C -0.332 175.817 176.117 0.053 0.000 1.009 150 I CA -0.629 60.718 61.300 0.079 0.000 1.111 150 I CB 1.595 39.729 38.000 0.224 0.000 1.262 150 I HN 0.308 nan 8.210 nan 0.000 0.443 151 K N 6.746 127.135 120.400 -0.019 0.000 2.221 151 K HA 0.710 5.032 4.320 0.002 0.000 0.258 151 K C -1.000 175.578 176.600 -0.037 0.000 0.944 151 K CA -0.507 55.745 56.287 -0.058 0.000 0.823 151 K CB 2.520 34.903 32.500 -0.195 0.000 1.113 151 K HN 0.479 nan 8.250 nan 0.000 0.431 152 I N 5.014 125.599 120.570 0.024 0.000 2.411 152 I HA 0.318 4.489 4.170 0.002 0.000 0.284 152 I C -0.937 175.141 176.117 -0.066 0.000 1.012 152 I CA -0.661 60.625 61.300 -0.023 0.000 1.119 152 I CB 0.894 38.916 38.000 0.037 0.000 1.261 152 I HN 0.317 nan 8.210 nan 0.000 0.448 153 L N 5.085 126.251 121.223 -0.095 0.000 2.346 153 L HA 0.480 4.822 4.340 0.002 0.000 0.274 153 L C -0.533 176.343 176.870 0.010 0.000 1.007 153 L CA -0.953 53.857 54.840 -0.051 0.000 0.818 153 L CB 2.005 44.007 42.059 -0.096 0.000 1.284 153 L HN 0.521 nan 8.230 nan 0.000 0.424 154 H N 1.450 120.500 119.070 -0.034 0.000 2.562 154 H HA 0.369 4.926 4.556 0.002 0.000 0.314 154 H C -0.478 174.869 175.328 0.032 0.000 1.079 154 H CA -0.102 55.942 56.048 -0.006 0.000 1.349 154 H CB 1.518 31.271 29.762 -0.014 0.000 1.432 154 H HN 0.546 nan 8.280 nan 0.000 0.479 155 S N 3.868 119.262 115.700 -0.510 0.000 2.475 155 S HA 0.225 4.696 4.470 0.002 0.000 0.298 155 S C 0.829 175.020 174.600 -0.682 0.000 1.119 155 S CA -0.814 57.167 58.200 -0.365 0.000 1.085 155 S CB 0.936 64.161 63.200 0.042 0.000 1.028 155 S HN 0.873 nan 8.310 nan 0.000 0.489 156 K N 2.472 122.627 120.400 -0.408 0.000 2.074 156 K HA -0.201 4.121 4.320 0.002 0.000 0.209 156 K C 2.152 178.609 176.600 -0.237 0.000 1.048 156 K CA 2.156 58.304 56.287 -0.232 0.000 0.926 156 K CB -0.112 32.327 32.500 -0.102 0.000 0.713 156 K HN 0.855 nan 8.250 nan 0.000 0.444 157 Q N -0.698 118.882 119.800 -0.367 0.000 2.349 157 Q HA 0.020 4.361 4.340 0.002 0.000 0.209 157 Q C 1.415 177.152 176.000 -0.439 0.000 0.920 157 Q CA 0.654 56.181 55.803 -0.459 0.000 0.901 157 Q CB 0.075 28.398 28.738 -0.691 0.000 1.021 157 Q HN 0.210 nan 8.270 nan 0.000 0.519 158 F N 1.496 121.411 119.950 -0.058 0.000 2.754 158 F HA 0.385 4.913 4.527 0.003 0.000 0.297 158 F C 1.511 177.278 175.800 -0.056 0.000 1.122 158 F CA 0.513 58.490 58.000 -0.038 0.000 1.400 158 F CB 0.039 39.044 39.000 0.008 0.000 1.117 158 F HN 0.295 nan 8.300 nan 0.000 0.587 159 G N 0.759 109.565 108.800 0.010 0.000 2.642 159 G HA2 -0.278 3.683 3.960 0.002 0.000 0.231 159 G HA3 -0.278 3.683 3.960 0.002 0.000 0.231 159 G C -0.290 174.634 174.900 0.039 0.000 1.338 159 G CA -0.570 44.553 45.100 0.038 0.000 0.883 159 G HN 0.341 nan 8.290 nan 0.000 0.570 160 N N -0.146 118.626 118.700 0.120 0.000 2.492 160 N HA 0.369 5.110 4.740 0.002 0.000 0.262 160 N C 0.019 175.534 175.510 0.008 0.000 1.202 160 N CA 0.151 53.250 53.050 0.081 0.000 0.926 160 N CB 0.477 39.023 38.487 0.098 0.000 1.078 160 N HN 0.461 nan 8.380 nan 0.000 0.454 161 I N 2.759 123.298 120.570 -0.051 0.000 2.378 161 I HA 0.185 4.357 4.170 0.002 0.000 0.291 161 I C -0.522 175.491 176.117 -0.172 0.000 0.992 161 I CA -0.863 60.359 61.300 -0.130 0.000 1.154 161 I CB 1.514 39.384 38.000 -0.218 0.000 1.315 161 I HN 0.307 nan 8.210 nan 0.000 0.448 162 L N 8.422 129.547 121.223 -0.164 0.000 2.281 162 L HA 0.498 4.840 4.340 0.002 0.000 0.285 162 L C -0.664 176.060 176.870 -0.243 0.000 1.074 162 L CA 0.366 55.109 54.840 -0.161 0.000 0.817 162 L CB 0.321 42.306 42.059 -0.123 0.000 1.168 162 L HN 0.404 nan 8.230 nan 0.000 0.434 163 I N 6.633 127.036 120.570 -0.279 0.000 2.439 163 I HA 0.319 4.490 4.170 0.002 0.000 0.285 163 I C -0.929 175.047 176.117 -0.235 0.000 1.021 163 I CA -0.472 60.607 61.300 -0.367 0.000 1.091 163 I CB 1.490 39.079 38.000 -0.685 0.000 1.242 163 I HN 0.433 nan 8.210 nan 0.000 0.439 164 L N 5.670 126.790 121.223 -0.172 0.000 2.298 164 L HA 0.376 4.717 4.340 0.002 0.000 0.284 164 L C 0.328 177.165 176.870 -0.055 0.000 1.013 164 L CA -0.524 54.264 54.840 -0.087 0.000 0.824 164 L CB 1.538 43.559 42.059 -0.063 0.000 1.221 164 L HN 0.736 nan 8.230 nan 0.000 0.418 165 S N 2.317 118.006 115.700 -0.019 0.000 3.524 165 S HA -0.204 4.268 4.470 0.002 0.000 0.377 165 S C 1.281 175.907 174.600 0.044 0.000 0.949 165 S CA 0.656 58.870 58.200 0.024 0.000 1.264 165 S CB -1.270 61.949 63.200 0.032 0.000 0.918 165 S HN 1.278 nan 8.310 nan 0.000 0.517 166 G N 0.551 109.381 108.800 0.050 0.000 2.244 166 G HA2 -0.326 3.635 3.960 0.002 0.000 0.274 166 G HA3 -0.326 3.635 3.960 0.002 0.000 0.274 166 G C -0.263 174.684 174.900 0.079 0.000 1.002 166 G CA 0.570 45.775 45.100 0.175 0.000 0.740 166 G HN 0.876 nan 8.290 nan 0.000 0.516 167 D N 0.138 120.502 120.400 -0.059 0.000 2.344 167 D HA 0.432 5.074 4.640 0.002 0.000 0.239 167 D C 0.488 176.652 176.300 -0.226 0.000 1.064 167 D CA -0.587 53.358 54.000 -0.092 0.000 0.829 167 D CB 1.501 42.262 40.800 -0.065 0.000 1.129 167 D HN 0.019 nan 8.370 nan 0.000 0.506 168 V N 5.661 125.407 119.914 -0.280 0.000 2.425 168 V HA -0.005 4.116 4.120 0.002 0.000 0.276 168 V C 1.272 177.126 176.094 -0.400 0.000 1.017 168 V CA 0.215 62.293 62.300 -0.370 0.000 1.062 168 V CB 0.313 31.928 31.823 -0.347 0.000 0.997 168 V HN 0.510 nan 8.190 nan 0.000 0.476 169 N N 3.576 122.094 118.700 -0.303 0.000 2.368 169 N HA 0.324 5.065 4.740 0.002 0.000 0.178 169 N C -0.275 175.102 175.510 -0.220 0.000 1.021 169 N CA 0.360 53.246 53.050 -0.273 0.000 0.875 169 N CB 0.358 38.715 38.487 -0.217 0.000 1.020 169 N HN 0.545 nan 8.380 nan 0.000 0.433 170 L N -1.197 119.914 121.223 -0.186 0.000 2.731 170 L HA 0.628 4.970 4.340 0.002 0.000 0.256 170 L C -2.018 174.759 176.870 -0.156 0.000 0.947 170 L CA -0.575 54.144 54.840 -0.202 0.000 0.914 170 L CB 1.353 43.233 42.059 -0.297 0.000 1.470 170 L HN -0.023 nan 8.230 nan 0.000 0.421 171 A N 2.276 125.011 122.820 -0.140 0.000 2.380 171 A HA 0.620 4.942 4.320 0.002 0.000 0.315 171 A C 0.531 178.084 177.584 -0.050 0.000 1.101 171 A CA -0.361 51.629 52.037 -0.078 0.000 0.771 171 A CB 1.171 20.142 19.000 -0.048 0.000 1.287 171 A HN 0.885 nan 8.150 nan 0.000 0.436 172 E N 0.535 120.732 120.200 -0.005 0.000 2.233 172 E HA -0.220 4.131 4.350 0.002 0.000 0.199 172 E C 1.755 178.363 176.600 0.013 0.000 1.004 172 E CA 1.759 58.162 56.400 0.005 0.000 0.819 172 E CB -0.090 29.630 29.700 0.033 0.000 0.738 172 E HN 0.782 nan 8.360 nan 0.000 0.478 173 S N 0.492 116.223 115.700 0.050 0.000 2.561 173 S HA -0.052 4.419 4.470 0.002 0.000 0.225 173 S C 0.683 175.281 174.600 -0.004 0.000 0.977 173 S CA 0.328 58.566 58.200 0.064 0.000 0.926 173 S CB 0.199 63.521 63.200 0.203 0.000 0.769 173 S HN 0.037 nan 8.310 nan 0.000 0.533 174 D N 1.639 122.000 120.400 -0.065 0.000 3.060 174 D HA 0.222 4.864 4.640 0.002 0.000 0.245 174 D C 1.013 177.257 176.300 -0.093 0.000 1.274 174 D CA -0.182 53.742 54.000 -0.127 0.000 0.864 174 D CB 0.540 41.195 40.800 -0.242 0.000 1.073 174 D HN 0.228 nan 8.370 nan 0.000 0.473 175 L N 1.317 122.499 121.223 -0.068 0.000 2.127 175 L HA -0.174 4.168 4.340 0.002 0.000 0.211 175 L C 2.117 178.933 176.870 -0.090 0.000 1.089 175 L CA 1.504 56.302 54.840 -0.069 0.000 0.757 175 L CB -0.426 41.596 42.059 -0.062 0.000 0.899 175 L HN 0.150 nan 8.230 nan 0.000 0.434 176 A N -1.388 121.371 122.820 -0.101 0.000 1.940 176 A HA -0.318 4.003 4.320 0.002 0.000 0.219 176 A C 2.289 179.742 177.584 -0.218 0.000 1.176 176 A CA 1.933 53.882 52.037 -0.146 0.000 0.631 176 A CB -1.156 17.771 19.000 -0.120 0.000 0.814 176 A HN 0.664 nan 8.150 nan 0.000 0.446 177 Y N 0.986 121.106 120.300 -0.300 0.000 2.114 177 Y HA -0.211 4.341 4.550 0.003 0.000 0.284 177 Y C 2.674 178.375 175.900 -0.332 0.000 1.143 177 Y CA 2.488 60.403 58.100 -0.309 0.000 1.135 177 Y CB -0.568 37.755 38.460 -0.229 0.000 0.980 177 Y HN 0.302 nan 8.280 nan 0.000 0.499 178 T N 1.192 115.777 114.554 0.053 0.000 2.746 178 T HA -0.230 4.121 4.350 0.002 0.000 0.267 178 T C 1.902 176.465 174.700 -0.229 0.000 1.039 178 T CA 1.716 63.791 62.100 -0.041 0.000 1.142 178 T CB -0.380 68.479 68.868 -0.015 0.000 0.866 178 T HN 0.401 nan 8.240 nan 0.000 0.444 179 R N 1.230 121.584 120.500 -0.243 0.000 2.081 179 R HA -0.048 4.293 4.340 0.002 0.000 0.235 179 R C 2.544 178.606 176.300 -0.396 0.000 1.131 179 R CA 1.564 57.502 56.100 -0.271 0.000 0.960 179 R CB -0.507 29.665 30.300 -0.213 0.000 0.856 179 R HN 0.353 nan 8.270 nan 0.000 0.436 180 A N 1.238 123.717 122.820 -0.568 0.000 1.902 180 A HA -0.122 4.199 4.320 0.002 0.000 0.217 180 A C 2.180 179.302 177.584 -0.770 0.000 1.181 180 A CA 1.345 52.915 52.037 -0.780 0.000 0.623 180 A CB -0.517 17.677 19.000 -1.342 0.000 0.818 180 A HN 0.489 nan 8.150 nan 0.000 0.443 181 I N -1.137 118.982 120.570 -0.752 0.000 3.176 181 I HA -0.032 4.140 4.170 0.002 0.000 0.275 181 I C 1.532 177.372 176.117 -0.463 0.000 1.298 181 I CA 0.664 61.707 61.300 -0.428 0.000 1.445 181 I CB 0.012 37.846 38.000 -0.277 0.000 1.075 181 I HN 0.310 nan 8.210 nan 0.000 0.482 182 M N -0.420 118.858 119.600 -0.535 0.000 2.453 182 M HA 0.252 4.734 4.480 0.002 0.000 0.239 182 M C 1.106 176.929 176.300 -0.794 0.000 1.151 182 M CA 0.461 55.446 55.300 -0.525 0.000 0.989 182 M CB 0.733 33.149 32.600 -0.306 0.000 1.548 182 M HN 0.288 nan 8.290 nan 0.000 0.479 183 G N -0.016 108.124 108.800 -1.100 0.000 2.132 183 G HA2 -0.246 3.716 3.960 0.002 0.000 0.234 183 G HA3 -0.246 3.716 3.960 0.002 0.000 0.234 183 G C 0.411 175.106 174.900 -0.341 0.000 0.989 183 G CA 0.073 44.686 45.100 -0.811 0.000 0.676 183 G HN 0.398 nan 8.290 nan 0.000 0.522 184 S N -2.082 113.426 115.700 -0.321 0.000 3.641 184 S HA 0.046 4.517 4.470 0.002 0.000 0.346 184 S C 2.724 177.239 174.600 -0.142 0.000 1.074 184 S CA 2.060 60.134 58.200 -0.211 0.000 1.026 184 S CB -1.379 61.721 63.200 -0.167 0.000 0.908 184 S HN 2.732 nan 8.310 nan 0.000 0.479 185 G N 0.134 108.856 108.800 -0.129 0.000 2.159 185 G HA2 -0.360 3.602 3.960 0.002 0.000 0.256 185 G HA3 -0.360 3.602 3.960 0.002 0.000 0.256 185 G C 0.593 175.454 174.900 -0.064 0.000 0.977 185 G CA 0.881 45.934 45.100 -0.079 0.000 0.652 185 G HN 0.619 nan 8.290 nan 0.000 0.531 186 K N -0.223 120.132 120.400 -0.075 0.000 2.305 186 K HA 0.106 4.428 4.320 0.002 0.000 0.199 186 K C 0.685 177.253 176.600 -0.054 0.000 1.047 186 K CA 0.553 56.809 56.287 -0.052 0.000 0.976 186 K CB 0.105 32.583 32.500 -0.036 0.000 0.765 186 K HN 0.361 nan 8.250 nan 0.000 0.474 187 E N 1.450 121.589 120.200 -0.102 0.000 2.277 187 E HA 0.079 4.431 4.350 0.002 0.000 0.274 187 E C -1.036 175.428 176.600 -0.227 0.000 1.022 187 E CA -0.342 55.938 56.400 -0.201 0.000 0.853 187 E CB 1.364 30.766 29.700 -0.498 0.000 1.086 187 E HN -0.016 nan 8.360 nan 0.000 0.397 188 D N 1.094 121.383 120.400 -0.185 0.000 2.381 188 D HA 0.135 4.777 4.640 0.002 0.000 0.235 188 D C -0.427 175.814 176.300 -0.098 0.000 1.068 188 D CA -0.412 53.537 54.000 -0.085 0.000 0.832 188 D CB 0.273 41.065 40.800 -0.013 0.000 1.101 188 D HN 0.270 nan 8.370 nan 0.000 0.515 189 Y N 1.462 121.791 120.300 0.048 0.000 2.482 189 Y HA 0.115 4.668 4.550 0.004 0.000 0.270 189 Y C 0.997 176.954 175.900 0.094 0.000 1.152 189 Y CA 0.037 58.182 58.100 0.075 0.000 1.292 189 Y CB 0.207 38.661 38.460 -0.010 0.000 1.070 189 Y HN 0.275 nan 8.280 nan 0.000 0.528 190 T N 0.317 114.979 114.554 0.181 0.000 2.905 190 T HA 0.232 4.584 4.350 0.002 0.000 0.299 190 T C 1.434 176.207 174.700 0.123 0.000 1.024 190 T CA 0.946 63.123 62.100 0.128 0.000 1.151 190 T CB 0.273 69.190 68.868 0.081 0.000 0.987 190 T HN 0.646 nan 8.240 nan 0.000 0.535 191 G N 1.985 110.853 108.800 0.113 0.000 2.175 191 G HA2 -0.293 3.668 3.960 0.002 0.000 0.265 191 G HA3 -0.293 3.668 3.960 0.002 0.000 0.265 191 G C 0.169 175.138 174.900 0.115 0.000 0.979 191 G CA 0.551 45.708 45.100 0.095 0.000 0.663 191 G HN 0.673 nan 8.290 nan 0.000 0.533 192 K N 0.419 120.924 120.400 0.176 0.000 2.087 192 K HA 0.572 4.893 4.320 0.002 0.000 0.255 192 K C -0.461 176.284 176.600 0.240 0.000 0.988 192 K CA -0.536 55.884 56.287 0.220 0.000 0.915 192 K CB 0.710 33.421 32.500 0.352 0.000 1.043 192 K HN 0.048 nan 8.250 nan 0.000 0.457 193 D N 0.980 121.524 120.400 0.240 0.000 2.349 193 D HA 0.298 4.939 4.640 0.002 0.000 0.232 193 D C -1.172 175.385 176.300 0.429 0.000 1.071 193 D CA -0.246 53.922 54.000 0.280 0.000 0.832 193 D CB 1.179 42.084 40.800 0.176 0.000 1.086 193 D HN 0.015 nan 8.370 nan 0.000 0.504 194 V N 3.195 123.337 119.914 0.381 0.000 2.540 194 V HA 0.389 4.511 4.120 0.002 0.000 0.302 194 V C -0.409 175.705 176.094 0.033 0.000 1.035 194 V CA -0.958 61.517 62.300 0.291 0.000 0.873 194 V CB 2.056 34.048 31.823 0.280 0.000 0.992 194 V HN 0.314 nan 8.190 nan 0.000 0.428 195 L N 6.059 127.127 121.223 -0.258 0.000 2.307 195 L HA 0.700 5.041 4.340 0.002 0.000 0.284 195 L C -0.647 176.140 176.870 -0.138 0.000 1.023 195 L CA 0.138 54.707 54.840 -0.451 0.000 0.810 195 L CB 1.216 42.652 42.059 -1.038 0.000 1.231 195 L HN 0.556 nan 8.230 nan 0.000 0.423 196 I N 5.621 126.148 120.570 -0.071 0.000 2.465 196 I HA 0.380 4.551 4.170 0.002 0.000 0.291 196 I C -0.904 175.210 176.117 -0.004 0.000 1.014 196 I CA -0.608 60.681 61.300 -0.018 0.000 1.093 196 I CB 1.759 39.755 38.000 -0.007 0.000 1.267 196 I HN 0.431 nan 8.210 nan 0.000 0.431 197 L N 5.908 127.139 121.223 0.012 0.000 2.282 197 L HA 0.748 5.090 4.340 0.002 0.000 0.288 197 L C 0.914 177.794 176.870 0.015 0.000 1.033 197 L CA -0.269 54.584 54.840 0.021 0.000 0.807 197 L CB 0.940 43.024 42.059 0.042 0.000 1.209 197 L HN 0.957 nan 8.230 nan 0.000 0.423 198 G N 2.255 111.056 108.800 0.001 0.000 2.509 198 G HA2 0.013 3.975 3.960 0.002 0.000 0.256 198 G HA3 0.013 3.975 3.960 0.002 0.000 0.256 198 G C 0.628 175.524 174.900 -0.007 0.000 1.152 198 G CA -0.089 45.005 45.100 -0.009 0.000 0.951 198 G HN 1.574 nan 8.290 nan 0.000 0.559 199 G N -1.246 107.551 108.800 -0.005 0.000 2.132 199 G HA2 0.171 4.133 3.960 0.002 0.000 0.234 199 G HA3 0.171 4.133 3.960 0.002 0.000 0.234 199 G C 2.024 176.905 174.900 -0.031 0.000 0.989 199 G CA 1.221 46.314 45.100 -0.012 0.000 0.676 199 G HN 2.342 nan 8.290 nan 0.000 0.522 200 G N 0.958 109.737 108.800 -0.035 0.000 2.470 200 G HA2 0.009 3.970 3.960 0.002 0.000 0.220 200 G HA3 0.009 3.970 3.960 0.002 0.000 0.220 200 G C 1.216 176.084 174.900 -0.053 0.000 1.121 200 G CA 1.714 46.791 45.100 -0.040 0.000 0.766 200 G HN 0.824 nan 8.290 nan 0.000 0.553 201 D N -1.145 119.216 120.400 -0.065 0.000 2.312 201 D HA 0.216 4.857 4.640 0.002 0.000 0.211 201 D C 1.874 178.128 176.300 -0.075 0.000 0.964 201 D CA 0.868 54.822 54.000 -0.077 0.000 0.877 201 D CB -0.422 40.318 40.800 -0.100 0.000 0.924 201 D HN 0.405 nan 8.370 nan 0.000 0.515 202 G N -0.580 108.176 108.800 -0.072 0.000 2.162 202 G HA2 -0.279 3.683 3.960 0.002 0.000 0.260 202 G HA3 -0.279 3.683 3.960 0.002 0.000 0.260 202 G C 1.137 175.980 174.900 -0.096 0.000 0.976 202 G CA 0.393 45.442 45.100 -0.085 0.000 0.655 202 G HN 0.645 nan 8.290 nan 0.000 0.533 203 G N 0.580 109.330 108.800 -0.083 0.000 2.453 203 G HA2 0.005 3.967 3.960 0.002 0.000 0.215 203 G HA3 0.005 3.967 3.960 0.002 0.000 0.215 203 G C 1.756 176.601 174.900 -0.092 0.000 1.201 203 G CA 1.332 46.383 45.100 -0.080 0.000 0.784 203 G HN 0.624 nan 8.290 nan 0.000 0.545 204 I N 0.102 120.626 120.570 -0.078 0.000 2.179 204 I HA -0.119 4.052 4.170 0.002 0.000 0.242 204 I C 2.590 178.610 176.117 -0.162 0.000 1.088 204 I CA 0.496 61.727 61.300 -0.115 0.000 1.357 204 I CB -0.270 37.681 38.000 -0.082 0.000 1.051 204 I HN 0.132 nan 8.210 nan 0.000 0.409 205 L N 0.572 121.704 121.223 -0.151 0.000 2.013 205 L HA -0.300 4.042 4.340 0.002 0.000 0.212 205 L C 2.659 179.374 176.870 -0.257 0.000 1.073 205 L CA 1.939 56.653 54.840 -0.209 0.000 0.753 205 L CB -0.726 41.207 42.059 -0.210 0.000 0.890 205 L HN 0.496 nan 8.230 nan 0.000 0.432 206 C N -0.374 118.801 119.300 -0.209 0.000 2.429 206 C HA -0.103 4.358 4.460 0.002 0.000 0.277 206 C C 2.682 177.570 174.990 -0.170 0.000 1.262 206 C CA 0.954 59.857 59.018 -0.191 0.000 1.733 206 C CB -0.908 26.748 27.740 -0.140 0.000 2.010 206 C HN 0.621 nan 8.230 nan 0.000 0.483 207 E N 0.732 120.833 120.200 -0.164 0.000 2.072 207 E HA -0.047 4.305 4.350 0.002 0.000 0.190 207 E C 2.184 178.663 176.600 -0.202 0.000 0.982 207 E CA 1.102 57.405 56.400 -0.163 0.000 0.803 207 E CB -0.468 29.137 29.700 -0.159 0.000 0.755 207 E HN 0.691 nan 8.360 nan 0.000 0.453 208 I N 0.904 121.318 120.570 -0.259 0.000 2.252 208 I HA -0.201 3.971 4.170 0.002 0.000 0.245 208 I C 2.327 178.330 176.117 -0.190 0.000 1.102 208 I CA 0.720 61.829 61.300 -0.319 0.000 1.385 208 I CB -0.249 37.522 38.000 -0.382 0.000 1.064 208 I HN -0.068 nan 8.210 nan 0.000 0.414 209 V N 1.101 120.911 119.914 -0.173 0.000 2.660 209 V HA -0.290 3.831 4.120 0.002 0.000 0.257 209 V C 2.240 178.295 176.094 -0.064 0.000 1.088 209 V CA 1.676 63.909 62.300 -0.112 0.000 1.106 209 V CB -0.761 30.935 31.823 -0.211 0.000 0.686 209 V HN 0.407 nan 8.190 nan 0.000 0.481 210 K N -0.424 119.925 120.400 -0.084 0.000 2.365 210 K HA 0.051 4.372 4.320 0.002 0.000 0.199 210 K C 1.103 177.687 176.600 -0.025 0.000 1.045 210 K CA 0.723 56.979 56.287 -0.052 0.000 0.962 210 K CB 0.006 32.468 32.500 -0.064 0.000 0.759 210 K HN 0.418 nan 8.250 nan 0.000 0.469 211 L N 0.881 122.090 121.223 -0.023 0.000 2.984 211 L HA 0.177 4.518 4.340 0.002 0.000 0.246 211 L C -0.547 176.356 176.870 0.056 0.000 1.268 211 L CA -0.257 54.594 54.840 0.019 0.000 1.054 211 L CB -0.030 42.045 42.059 0.027 0.000 1.393 211 L HN 0.028 nan 8.230 nan 0.000 0.532 212 K N 0.080 120.506 120.400 0.044 0.000 3.311 212 K HA -0.173 4.149 4.320 0.002 0.000 0.270 212 K C -2.293 174.358 176.600 0.085 0.000 0.927 212 K CA -0.133 56.190 56.287 0.059 0.000 0.706 212 K CB -1.285 31.246 32.500 0.052 0.000 1.418 212 K HN 0.289 nan 8.250 nan 0.000 0.459 213 P HA -0.008 nan 4.420 nan 0.000 0.276 213 P C 0.393 177.764 177.300 0.118 0.000 1.261 213 P CA -0.285 62.895 63.100 0.133 0.000 0.800 213 P CB 1.047 32.826 31.700 0.132 0.000 1.066 214 K N 0.510 120.986 120.400 0.127 0.000 2.021 214 K HA 0.031 4.352 4.320 0.002 0.000 0.205 214 K C 0.366 177.032 176.600 0.111 0.000 1.047 214 K CA 1.227 57.576 56.287 0.103 0.000 0.943 214 K CB -0.033 32.521 32.500 0.089 0.000 0.725 214 K HN 0.332 nan 8.250 nan 0.000 0.439 215 M N 0.886 120.571 119.600 0.141 0.000 2.255 215 M HA 0.284 4.766 4.480 0.002 0.000 0.275 215 M C -2.167 174.246 176.300 0.187 0.000 1.050 215 M CA -0.651 54.741 55.300 0.152 0.000 0.978 215 M CB 2.263 34.942 32.600 0.133 0.000 1.761 215 M HN -0.106 nan 8.290 nan 0.000 0.479 216 V N 3.565 123.589 119.914 0.184 0.000 2.435 216 V HA 0.750 4.872 4.120 0.002 0.000 0.290 216 V C -0.138 176.061 176.094 0.174 0.000 1.030 216 V CA -0.491 61.905 62.300 0.160 0.000 0.881 216 V CB 1.748 33.633 31.823 0.104 0.000 0.983 216 V HN 0.854 nan 8.190 nan 0.000 0.445 217 T N 6.398 121.030 114.554 0.130 0.000 2.812 217 T HA 0.560 4.912 4.350 0.002 0.000 0.282 217 T C -0.493 174.253 174.700 0.076 0.000 0.990 217 T CA -0.275 61.905 62.100 0.134 0.000 0.960 217 T CB 1.195 70.171 68.868 0.181 0.000 0.948 217 T HN 0.665 nan 8.240 nan 0.000 0.438 218 M N 4.162 123.818 119.600 0.092 0.000 2.253 218 M HA 0.580 5.062 4.480 0.002 0.000 0.314 218 M C -1.643 174.689 176.300 0.054 0.000 1.019 218 M CA -0.774 54.558 55.300 0.053 0.000 0.932 218 M CB 1.091 33.716 32.600 0.042 0.000 1.606 218 M HN 0.310 nan 8.290 nan 0.000 0.430 219 V N 4.070 124.005 119.914 0.035 0.000 2.284 219 V HA 0.366 4.487 4.120 0.002 0.000 0.274 219 V C -0.674 175.419 176.094 -0.003 0.000 1.023 219 V CA -0.557 61.757 62.300 0.024 0.000 0.808 219 V CB 0.880 32.721 31.823 0.029 0.000 1.035 219 V HN 0.823 nan 8.190 nan 0.000 0.445 220 E N 3.370 123.562 120.200 -0.013 0.000 2.171 220 E HA 0.433 4.785 4.350 0.002 0.000 0.271 220 E C 0.385 176.942 176.600 -0.071 0.000 0.916 220 E CA -0.441 55.936 56.400 -0.038 0.000 0.774 220 E CB 1.776 31.461 29.700 -0.025 0.000 1.128 220 E HN 0.494 nan 8.360 nan 0.000 0.403 221 I N 2.375 122.860 120.570 -0.142 0.000 2.584 221 I HA 0.031 4.203 4.170 0.002 0.000 0.255 221 I C 0.035 175.975 176.117 -0.296 0.000 1.145 221 I CA 0.598 61.739 61.300 -0.266 0.000 1.462 221 I CB 0.497 38.228 38.000 -0.448 0.000 1.102 221 I HN 0.490 nan 8.210 nan 0.000 0.433 222 D N 0.747 121.030 120.400 -0.195 0.000 2.473 222 D HA 0.042 4.683 4.640 0.002 0.000 0.226 222 D C 0.868 177.188 176.300 0.034 0.000 1.089 222 D CA -0.165 53.821 54.000 -0.023 0.000 0.883 222 D CB 1.530 42.347 40.800 0.028 0.000 1.029 222 D HN 0.180 nan 8.370 nan 0.000 0.517 223 Q N 3.640 123.479 119.800 0.065 0.000 2.152 223 Q HA -0.198 4.143 4.340 0.002 0.000 0.206 223 Q C 1.592 177.616 176.000 0.041 0.000 0.985 223 Q CA 1.746 57.577 55.803 0.046 0.000 0.863 223 Q CB -0.007 28.766 28.738 0.058 0.000 0.904 223 Q HN 0.593 nan 8.270 nan 0.000 0.422 224 M N -1.010 118.637 119.600 0.078 0.000 2.279 224 M HA -0.145 4.336 4.480 0.002 0.000 0.264 224 M C 1.825 178.146 176.300 0.035 0.000 1.062 224 M CA 0.918 56.264 55.300 0.077 0.000 1.099 224 M CB 0.065 32.752 32.600 0.144 0.000 1.394 224 M HN 0.145 nan 8.290 nan 0.000 0.426 225 V N 0.382 120.316 119.914 0.033 0.000 2.379 225 V HA -0.239 3.882 4.120 0.002 0.000 0.245 225 V C 2.161 178.229 176.094 -0.044 0.000 1.044 225 V CA 1.508 63.807 62.300 -0.001 0.000 1.036 225 V CB -0.460 31.363 31.823 -0.000 0.000 0.664 225 V HN 0.435 nan 8.190 nan 0.000 0.453 226 I N 0.343 120.892 120.570 -0.035 0.000 2.208 226 I HA -0.254 3.917 4.170 0.002 0.000 0.245 226 I C 2.170 178.237 176.117 -0.082 0.000 1.097 226 I CA 1.731 63.001 61.300 -0.049 0.000 1.363 226 I CB -0.449 37.536 38.000 -0.025 0.000 1.051 226 I HN 0.350 nan 8.210 nan 0.000 0.413 227 D N 0.544 120.891 120.400 -0.088 0.000 2.234 227 D HA -0.061 4.581 4.640 0.002 0.000 0.205 227 D C 2.117 178.271 176.300 -0.244 0.000 0.962 227 D CA 1.195 55.116 54.000 -0.131 0.000 0.855 227 D CB -0.239 40.510 40.800 -0.086 0.000 0.951 227 D HN 0.381 nan 8.370 nan 0.000 0.500 228 G N 0.053 108.675 108.800 -0.296 0.000 2.396 228 G HA2 -0.184 3.777 3.960 0.002 0.000 0.214 228 G HA3 -0.184 3.777 3.960 0.002 0.000 0.214 228 G C 1.868 176.630 174.900 -0.229 0.000 1.166 228 G CA 0.545 45.388 45.100 -0.427 0.000 0.793 228 G HN 0.295 nan 8.290 nan 0.000 0.533 229 C N 0.094 119.303 119.300 -0.152 0.000 2.453 229 C HA 0.092 4.553 4.460 0.002 0.000 0.277 229 C C 2.687 177.600 174.990 -0.130 0.000 1.262 229 C CA 0.996 59.955 59.018 -0.099 0.000 1.718 229 C CB -0.629 27.064 27.740 -0.078 0.000 2.031 229 C HN 0.536 nan 8.230 nan 0.000 0.480 230 K N 0.936 121.246 120.400 -0.150 0.000 2.107 230 K HA -0.269 4.053 4.320 0.002 0.000 0.211 230 K C 1.924 178.390 176.600 -0.222 0.000 1.049 230 K CA 1.828 58.022 56.287 -0.155 0.000 0.927 230 K CB -0.058 32.353 32.500 -0.148 0.000 0.714 230 K HN 0.517 nan 8.250 nan 0.000 0.452 231 K N -1.639 118.532 120.400 -0.383 0.000 2.166 231 K HA -0.049 4.272 4.320 0.002 0.000 0.201 231 K C 1.284 177.570 176.600 -0.524 0.000 1.052 231 K CA 0.975 56.895 56.287 -0.612 0.000 0.969 231 K CB 0.232 32.043 32.500 -1.149 0.000 0.761 231 K HN 0.172 nan 8.250 nan 0.000 0.459 232 Y N -1.118 119.129 120.300 -0.088 0.000 2.453 232 Y HA 0.289 4.841 4.550 0.002 0.000 0.247 232 Y C 0.750 176.623 175.900 -0.045 0.000 1.124 232 Y CA -0.084 57.980 58.100 -0.061 0.000 1.243 232 Y CB 0.812 39.233 38.460 -0.064 0.000 1.213 232 Y HN -0.137 nan 8.280 nan 0.000 0.523 233 M N 0.041 119.672 119.600 0.051 0.000 3.075 233 M HA 0.294 4.775 4.480 0.002 0.000 0.340 233 M C 0.661 176.952 176.300 -0.015 0.000 1.329 233 M CA 0.148 55.460 55.300 0.020 0.000 0.778 233 M CB 0.386 32.982 32.600 -0.007 0.000 1.389 233 M HN 0.186 nan 8.290 nan 0.000 0.499 234 R N 0.469 120.961 120.500 -0.014 0.000 2.237 234 R HA -0.083 4.259 4.340 0.002 0.000 0.219 234 R C 1.927 178.212 176.300 -0.026 0.000 1.080 234 R CA 0.875 56.956 56.100 -0.031 0.000 0.995 234 R CB 0.057 30.337 30.300 -0.032 0.000 0.875 234 R HN 0.419 nan 8.270 nan 0.000 0.462 235 K N 0.681 121.074 120.400 -0.012 0.000 2.155 235 K HA -0.119 4.202 4.320 0.002 0.000 0.203 235 K C 2.130 178.712 176.600 -0.029 0.000 1.052 235 K CA 1.705 57.984 56.287 -0.014 0.000 0.948 235 K CB 0.029 32.530 32.500 0.003 0.000 0.728 235 K HN 0.065 nan 8.250 nan 0.000 0.448 236 T N -1.028 113.505 114.554 -0.035 0.000 2.894 236 T HA -0.082 4.269 4.350 0.002 0.000 0.258 236 T C 2.137 176.798 174.700 -0.065 0.000 1.043 236 T CA 1.074 63.142 62.100 -0.053 0.000 1.141 236 T CB -0.364 68.466 68.868 -0.064 0.000 0.873 236 T HN 0.526 nan 8.240 nan 0.000 0.449 237 C N 0.681 119.942 119.300 -0.064 0.000 2.780 237 C HA 0.703 5.164 4.460 0.002 0.000 0.267 237 C C 2.078 177.022 174.990 -0.077 0.000 1.266 237 C CA -0.431 58.541 59.018 -0.078 0.000 1.709 237 C CB -1.440 26.253 27.740 -0.078 0.000 1.975 237 C HN 0.873 nan 8.230 nan 0.000 0.582 238 G N 2.764 111.527 108.800 -0.062 0.000 2.614 238 G HA2 -0.358 3.603 3.960 0.002 0.000 0.303 238 G HA3 -0.358 3.603 3.960 0.002 0.000 0.303 238 G C 0.233 175.102 174.900 -0.053 0.000 1.270 238 G CA 1.222 46.289 45.100 -0.054 0.000 0.988 238 G HN 0.860 nan 8.290 nan 0.000 0.551 239 D N -0.330 120.043 120.400 -0.046 0.000 2.368 239 D HA 0.304 4.946 4.640 0.002 0.000 0.218 239 D C 1.815 178.099 176.300 -0.026 0.000 1.112 239 D CA 0.789 54.769 54.000 -0.033 0.000 0.834 239 D CB 0.506 41.295 40.800 -0.019 0.000 0.953 239 D HN 0.536 nan 8.370 nan 0.000 0.505 240 V N -0.019 119.860 119.914 -0.059 0.000 2.970 240 V HA -0.052 4.069 4.120 0.002 0.000 0.260 240 V C 1.317 177.394 176.094 -0.028 0.000 1.100 240 V CA 0.975 63.222 62.300 -0.088 0.000 1.122 240 V CB -0.184 31.500 31.823 -0.231 0.000 0.721 240 V HN 0.179 nan 8.190 nan 0.000 0.483 241 L N -0.319 120.886 121.223 -0.029 0.000 2.628 241 L HA 0.242 4.584 4.340 0.002 0.000 0.229 241 L C 1.494 178.368 176.870 0.005 0.000 1.137 241 L CA 0.848 55.684 54.840 -0.007 0.000 0.909 241 L CB -0.206 41.828 42.059 -0.043 0.000 1.137 241 L HN 0.272 nan 8.230 nan 0.000 0.470 242 D N -0.392 120.016 120.400 0.013 0.000 2.277 242 D HA 0.042 4.684 4.640 0.002 0.000 0.208 242 D C 0.346 176.665 176.300 0.032 0.000 0.962 242 D CA 0.689 54.694 54.000 0.009 0.000 0.865 242 D CB 0.356 41.158 40.800 0.002 0.000 0.939 242 D HN 0.306 nan 8.370 nan 0.000 0.510 243 N N 0.093 118.841 118.700 0.080 0.000 2.235 243 N HA 0.236 4.977 4.740 0.002 0.000 0.293 243 N C 0.376 175.967 175.510 0.135 0.000 1.083 243 N CA -0.346 52.749 53.050 0.075 0.000 0.801 243 N CB 2.739 41.264 38.487 0.063 0.000 1.559 243 N HN -0.136 nan 8.380 nan 0.000 0.472 244 L N 0.389 121.648 121.223 0.059 0.000 2.554 244 L HA 0.227 4.569 4.340 0.002 0.000 0.225 244 L C 0.339 177.181 176.870 -0.047 0.000 1.104 244 L CA 0.788 55.674 54.840 0.077 0.000 0.866 244 L CB 0.086 42.169 42.059 0.040 0.000 1.047 244 L HN 0.231 nan 8.230 nan 0.000 0.468 245 K N 0.110 120.392 120.400 -0.196 0.000 2.316 245 K HA 0.642 4.963 4.320 0.002 0.000 0.251 245 K C -0.344 175.864 176.600 -0.652 0.000 0.934 245 K CA -0.435 55.599 56.287 -0.422 0.000 0.802 245 K CB 2.503 34.876 32.500 -0.212 0.000 1.171 245 K HN -0.031 nan 8.250 nan 0.000 0.426 246 G N 0.365 108.530 108.800 -1.057 0.000 2.733 246 G HA2 0.124 4.085 3.960 0.002 0.000 0.288 246 G HA3 0.124 4.085 3.960 0.002 0.000 0.288 246 G C -0.138 174.581 174.900 -0.301 0.000 1.373 246 G CA -0.524 44.195 45.100 -0.635 0.000 0.895 246 G HN 0.513 nan 8.290 nan 0.000 0.479 247 D N -0.705 119.643 120.400 -0.086 0.000 2.191 247 D HA -0.172 4.469 4.640 0.002 0.000 0.195 247 D C 2.180 178.489 176.300 0.016 0.000 1.003 247 D CA 2.124 56.113 54.000 -0.018 0.000 0.867 247 D CB -0.032 40.782 40.800 0.023 0.000 0.926 247 D HN 0.469 nan 8.370 nan 0.000 0.450 248 C N -1.686 117.667 119.300 0.088 0.000 3.386 248 C HA 0.537 4.999 4.460 0.002 0.000 0.279 248 C C 0.051 175.179 174.990 0.229 0.000 1.508 248 C CA -0.953 58.150 59.018 0.141 0.000 1.801 248 C CB -1.325 26.501 27.740 0.144 0.000 2.798 248 C HN 0.242 nan 8.230 nan 0.000 0.605 249 Y N -0.032 120.287 120.300 0.032 0.000 2.655 249 Y HA 0.771 5.322 4.550 0.002 0.000 0.336 249 Y C -1.236 174.687 175.900 0.038 0.000 1.154 249 Y CA -0.926 57.196 58.100 0.035 0.000 1.055 249 Y CB 0.731 39.202 38.460 0.018 0.000 1.295 249 Y HN 0.414 nan 8.280 nan 0.000 0.465 250 Q N 0.879 120.761 119.800 0.137 0.000 2.353 250 Q HA 0.721 5.063 4.340 0.002 0.000 0.275 250 Q C -2.393 173.701 176.000 0.157 0.000 1.029 250 Q CA -1.159 54.671 55.803 0.044 0.000 0.848 250 Q CB 2.833 31.591 28.738 0.033 0.000 1.390 250 Q HN 0.653 nan 8.270 nan 0.000 0.401 251 V N 3.100 123.087 119.914 0.122 0.000 2.459 251 V HA 0.499 4.620 4.120 0.002 0.000 0.295 251 V C -0.317 175.819 176.094 0.069 0.000 1.029 251 V CA -0.720 61.645 62.300 0.109 0.000 0.874 251 V CB 1.446 33.334 31.823 0.110 0.000 0.985 251 V HN 0.665 nan 8.190 nan 0.000 0.438 252 L N 5.179 126.439 121.223 0.062 0.000 2.313 252 L HA 0.572 4.914 4.340 0.002 0.000 0.283 252 L C -0.557 176.327 176.870 0.023 0.000 1.013 252 L CA -0.661 54.204 54.840 0.042 0.000 0.816 252 L CB 1.858 43.943 42.059 0.043 0.000 1.236 252 L HN 0.431 nan 8.230 nan 0.000 0.419 253 I N 3.549 124.129 120.570 0.018 0.000 2.243 253 I HA 0.245 4.416 4.170 0.002 0.000 0.289 253 I C 0.293 176.412 176.117 0.002 0.000 1.140 253 I CA 0.215 61.520 61.300 0.009 0.000 1.289 253 I CB -0.660 37.354 38.000 0.023 0.000 1.498 253 I HN 0.822 nan 8.210 nan 0.000 0.561 254 E N 1.815 122.004 120.200 -0.018 0.000 2.447 254 E HA 0.273 4.625 4.350 0.002 0.000 0.279 254 E C -1.218 175.349 176.600 -0.054 0.000 1.053 254 E CA -0.946 55.438 56.400 -0.027 0.000 0.840 254 E CB 1.183 30.876 29.700 -0.010 0.000 1.409 254 E HN 0.040 nan 8.360 nan 0.000 0.461 255 D N 0.697 121.066 120.400 -0.051 0.000 2.487 255 D HA -0.044 4.597 4.640 0.002 0.000 0.243 255 D C 1.203 177.496 176.300 -0.012 0.000 1.154 255 D CA -0.067 53.910 54.000 -0.037 0.000 0.876 255 D CB 0.965 41.768 40.800 0.005 0.000 1.161 255 D HN 0.678 nan 8.370 nan 0.000 0.478 256 C N 4.282 123.583 119.300 0.000 0.000 2.432 256 C HA -0.073 4.389 4.460 0.002 0.000 0.280 256 C C 2.556 177.568 174.990 0.036 0.000 1.353 256 C CA -0.409 58.619 59.018 0.015 0.000 1.766 256 C CB -0.938 26.818 27.740 0.027 0.000 1.924 256 C HN 0.623 nan 8.230 nan 0.000 0.509 257 I N 3.190 123.800 120.570 0.067 0.000 2.039 257 I HA -0.107 4.065 4.170 0.002 0.000 0.233 257 I C 0.272 176.416 176.117 0.044 0.000 1.040 257 I CA 1.530 62.885 61.300 0.091 0.000 1.308 257 I CB -2.669 35.423 38.000 0.153 0.000 1.035 257 I HN 0.198 nan 8.210 nan 0.000 0.392 258 P HA -0.117 nan 4.420 nan 0.000 0.217 258 P C 2.144 179.410 177.300 -0.057 0.000 1.148 258 P CA 1.421 64.516 63.100 -0.009 0.000 0.828 258 P CB -0.119 31.575 31.700 -0.011 0.000 0.783 259 V N -0.156 119.705 119.914 -0.088 0.000 2.358 259 V HA -0.201 3.921 4.120 0.002 0.000 0.246 259 V C 2.784 178.743 176.094 -0.225 0.000 1.047 259 V CA 1.469 63.632 62.300 -0.229 0.000 1.035 259 V CB -1.244 30.461 31.823 -0.196 0.000 0.658 259 V HN 0.009 nan 8.190 nan 0.000 0.452 260 L N -0.393 120.819 121.223 -0.019 0.000 2.017 260 L HA -0.208 4.133 4.340 0.002 0.000 0.208 260 L C 2.633 179.566 176.870 0.105 0.000 1.073 260 L CA 1.811 56.720 54.840 0.114 0.000 0.745 260 L CB -0.627 41.510 42.059 0.129 0.000 0.894 260 L HN 0.274 nan 8.230 nan 0.000 0.432 261 K N -0.355 120.075 120.400 0.050 0.000 2.032 261 K HA -0.243 4.078 4.320 0.002 0.000 0.209 261 K C 2.257 178.880 176.600 0.039 0.000 1.048 261 K CA 1.474 57.787 56.287 0.042 0.000 0.927 261 K CB -0.298 32.217 32.500 0.024 0.000 0.712 261 K HN 0.187 nan 8.250 nan 0.000 0.441 262 R N 0.204 120.696 120.500 -0.013 0.000 2.091 262 R HA -0.187 4.155 4.340 0.002 0.000 0.238 262 R C 2.050 178.403 176.300 0.088 0.000 1.136 262 R CA 1.575 57.663 56.100 -0.020 0.000 0.959 262 R CB -0.187 30.041 30.300 -0.120 0.000 0.856 262 R HN 0.217 nan 8.270 nan 0.000 0.437 263 Y N 0.105 120.459 120.300 0.090 0.000 2.242 263 Y HA -0.042 4.509 4.550 0.003 0.000 0.291 263 Y C 2.371 178.314 175.900 0.072 0.000 1.137 263 Y CA 0.604 58.770 58.100 0.111 0.000 1.181 263 Y CB -0.820 37.772 38.460 0.221 0.000 0.989 263 Y HN 0.207 nan 8.280 nan 0.000 0.527 264 A N -0.040 122.912 122.820 0.220 0.000 1.877 264 A HA -0.216 4.106 4.320 0.002 0.000 0.216 264 A C 2.353 179.978 177.584 0.068 0.000 1.186 264 A CA 1.803 53.907 52.037 0.111 0.000 0.620 264 A CB -0.610 18.429 19.000 0.065 0.000 0.822 264 A HN 0.346 nan 8.150 nan 0.000 0.443 265 K N -0.334 120.105 120.400 0.066 0.000 2.063 265 K HA -0.180 4.141 4.320 0.002 0.000 0.208 265 K C 1.672 178.300 176.600 0.046 0.000 1.048 265 K CA 1.787 58.099 56.287 0.042 0.000 0.928 265 K CB -0.158 32.363 32.500 0.035 0.000 0.713 265 K HN 0.638 nan 8.250 nan 0.000 0.442 266 E N -0.901 119.345 120.200 0.077 0.000 2.511 266 E HA -0.008 4.343 4.350 0.002 0.000 0.196 266 E C 0.690 177.312 176.600 0.036 0.000 1.066 266 E CA 0.363 56.803 56.400 0.067 0.000 0.871 266 E CB 0.177 29.946 29.700 0.115 0.000 0.863 266 E HN 0.521 nan 8.360 nan 0.000 0.520 267 G N 2.484 111.304 108.800 0.032 0.000 2.225 267 G HA2 -0.379 3.583 3.960 0.002 0.000 0.267 267 G HA3 -0.379 3.583 3.960 0.002 0.000 0.267 267 G C 0.134 175.008 174.900 -0.044 0.000 1.024 267 G CA 0.417 45.517 45.100 -0.000 0.000 0.784 267 G HN 0.235 nan 8.290 nan 0.000 0.507 268 R N 0.355 120.823 120.500 -0.054 0.000 2.438 268 R HA 0.492 4.834 4.340 0.002 0.000 0.287 268 R C 0.062 176.183 176.300 -0.298 0.000 1.077 268 R CA 0.119 56.073 56.100 -0.243 0.000 1.034 268 R CB 0.391 30.475 30.300 -0.360 0.000 0.993 268 R HN 0.476 nan 8.270 nan 0.000 0.459 269 E N 2.885 122.811 120.200 -0.457 0.000 2.317 269 E HA 0.308 4.660 4.350 0.002 0.000 0.270 269 E C -1.411 174.885 176.600 -0.507 0.000 0.885 269 E CA -0.685 55.532 56.400 -0.305 0.000 0.760 269 E CB 1.816 31.442 29.700 -0.124 0.000 1.227 269 E HN 0.325 nan 8.360 nan 0.000 0.434 270 F N 0.882 120.820 119.950 -0.021 0.000 2.546 270 F HA 0.227 4.755 4.527 0.002 0.000 0.320 270 F C 1.340 177.118 175.800 -0.037 0.000 1.076 270 F CA -0.687 57.306 58.000 -0.012 0.000 0.928 270 F CB 1.394 40.412 39.000 0.030 0.000 1.189 270 F HN 0.417 nan 8.300 nan 0.000 0.465 271 D N 0.853 121.326 120.400 0.121 0.000 2.104 271 D HA -0.196 4.445 4.640 0.002 0.000 0.194 271 D C -0.390 175.697 176.300 -0.354 0.000 0.994 271 D CA 2.138 56.044 54.000 -0.156 0.000 0.830 271 D CB 0.016 40.722 40.800 -0.157 0.000 0.959 271 D HN 0.302 nan 8.370 nan 0.000 0.452 272 Y N -0.902 119.520 120.300 0.204 0.000 2.492 272 Y HA 0.408 4.961 4.550 0.004 0.000 0.346 272 Y C -0.320 175.664 175.900 0.140 0.000 0.997 272 Y CA -0.912 57.285 58.100 0.162 0.000 1.025 272 Y CB 2.343 40.966 38.460 0.272 0.000 1.263 272 Y HN -0.399 nan 8.280 nan 0.000 0.454 273 V N 5.001 125.071 119.914 0.259 0.000 2.444 273 V HA 0.443 4.565 4.120 0.002 0.000 0.294 273 V C -0.445 175.689 176.094 0.068 0.000 1.022 273 V CA -0.765 61.631 62.300 0.159 0.000 0.850 273 V CB 1.401 33.376 31.823 0.254 0.000 0.992 273 V HN 0.580 nan 8.190 nan 0.000 0.426 274 I N 4.700 125.299 120.570 0.048 0.000 2.328 274 I HA 0.366 4.538 4.170 0.002 0.000 0.287 274 I C 0.100 176.193 176.117 -0.041 0.000 1.012 274 I CA -0.352 60.955 61.300 0.013 0.000 1.195 274 I CB 1.273 39.337 38.000 0.107 0.000 1.350 274 I HN 0.504 nan 8.210 nan 0.000 0.464 275 N N 5.659 124.268 118.700 -0.151 0.000 2.521 275 N HA 0.040 4.781 4.740 0.002 0.000 0.236 275 N C -0.498 175.036 175.510 0.041 0.000 1.067 275 N CA 0.002 53.031 53.050 -0.035 0.000 0.939 275 N CB 0.679 39.160 38.487 -0.010 0.000 1.201 275 N HN 0.462 nan 8.380 nan 0.000 0.511 276 D N 4.122 124.563 120.400 0.068 0.000 3.058 276 D HA 0.239 4.881 4.640 0.002 0.000 0.272 276 D C 0.050 176.400 176.300 0.085 0.000 1.350 276 D CA -0.265 53.810 54.000 0.125 0.000 0.863 276 D CB -0.197 40.678 40.800 0.124 0.000 1.064 276 D HN 0.490 nan 8.370 nan 0.000 0.488 277 L N 0.329 121.592 121.223 0.066 0.000 2.456 277 L HA 0.311 4.653 4.340 0.002 0.000 0.257 277 L C 1.268 178.155 176.870 0.027 0.000 1.162 277 L CA -0.786 54.069 54.840 0.025 0.000 0.808 277 L CB 0.767 42.821 42.059 -0.007 0.000 1.136 277 L HN 0.126 nan 8.230 nan 0.000 0.466 278 T N -1.284 113.269 114.554 -0.002 0.000 2.908 278 T HA 0.008 4.359 4.350 0.002 0.000 0.325 278 T C 1.214 175.916 174.700 0.004 0.000 1.092 278 T CA -0.064 62.031 62.100 -0.008 0.000 1.125 278 T CB 0.702 69.562 68.868 -0.012 0.000 1.016 278 T HN 0.697 nan 8.240 nan 0.000 0.550 279 A N 2.163 124.992 122.820 0.015 0.000 1.892 279 A HA 0.046 4.368 4.320 0.002 0.000 0.218 279 A C 1.382 178.951 177.584 -0.025 0.000 1.188 279 A CA 1.338 53.389 52.037 0.024 0.000 0.631 279 A CB -0.699 18.333 19.000 0.054 0.000 0.822 279 A HN 0.796 nan 8.150 nan 0.000 0.447 280 V N 2.261 122.162 119.914 -0.021 0.000 2.288 280 V HA 0.236 4.357 4.120 0.002 0.000 0.266 280 V C -2.361 173.733 176.094 -0.000 0.000 1.048 280 V CA -1.623 60.663 62.300 -0.024 0.000 0.842 280 V CB 0.572 32.393 31.823 -0.004 0.000 1.064 280 V HN 0.232 nan 8.190 nan 0.000 0.472 281 P HA 0.130 nan 4.420 nan 0.000 0.269 281 P C -0.159 177.222 177.300 0.136 0.000 1.211 281 P CA 0.071 63.144 63.100 -0.046 0.000 0.781 281 P CB 0.646 32.159 31.700 -0.311 0.000 0.877 282 I N 0.838 121.489 120.570 0.134 0.000 2.395 282 I HA 0.255 4.426 4.170 0.002 0.000 0.289 282 I C 0.713 176.991 176.117 0.269 0.000 1.023 282 I CA 0.119 61.523 61.300 0.173 0.000 1.350 282 I CB 0.991 39.036 38.000 0.075 0.000 1.409 282 I HN 0.239 nan 8.210 nan 0.000 0.507 283 S N 4.351 120.178 115.700 0.211 0.000 2.526 283 S HA 0.664 5.136 4.470 0.002 0.000 0.293 283 S C -0.227 174.414 174.600 0.068 0.000 1.092 283 S CA -0.593 57.657 58.200 0.084 0.000 0.980 283 S CB 1.364 64.471 63.200 -0.156 0.000 1.048 283 S HN 0.719 nan 8.310 nan 0.000 0.483 292 W N 2.499 123.852 121.300 0.088 0.000 2.402 292 W HA 0.167 4.828 4.660 0.002 0.000 0.286 292 W C 2.396 178.953 176.519 0.064 0.000 1.221 292 W CA 1.323 58.705 57.345 0.062 0.000 1.257 292 W CB -0.030 29.446 29.460 0.027 0.000 1.120 292 W HN 0.548 nan 8.180 nan 0.000 0.551 293 E N 0.152 120.508 120.200 0.259 0.000 2.077 293 E HA -0.263 4.089 4.350 0.002 0.000 0.193 293 E C 2.106 178.847 176.600 0.235 0.000 0.989 293 E CA 1.324 57.838 56.400 0.191 0.000 0.800 293 E CB -0.491 29.292 29.700 0.138 0.000 0.746 293 E HN 0.157 nan 8.360 nan 0.000 0.452 294 F N 1.738 121.710 119.950 0.035 0.000 2.069 294 F HA -0.173 4.356 4.527 0.002 0.000 0.298 294 F C 1.959 177.783 175.800 0.041 0.000 1.113 294 F CA 1.385 59.398 58.000 0.022 0.000 1.214 294 F CB -0.746 38.248 39.000 -0.009 0.000 0.978 294 F HN 0.049 nan 8.300 nan 0.000 0.474 295 L N -0.412 120.845 121.223 0.056 0.000 2.042 295 L HA -0.250 4.091 4.340 0.002 0.000 0.210 295 L C 2.732 179.626 176.870 0.039 0.000 1.076 295 L CA 1.600 56.437 54.840 -0.005 0.000 0.749 295 L CB -0.829 41.299 42.059 0.114 0.000 0.893 295 L HN 0.059 nan 8.230 nan 0.000 0.432 296 R N 0.233 120.783 120.500 0.082 0.000 2.083 296 R HA -0.230 4.112 4.340 0.002 0.000 0.237 296 R C 2.369 178.700 176.300 0.052 0.000 1.137 296 R CA 1.853 57.975 56.100 0.037 0.000 0.951 296 R CB -0.456 29.878 30.300 0.056 0.000 0.851 296 R HN 0.196 nan 8.270 nan 0.000 0.434 297 L N 1.165 122.459 121.223 0.118 0.000 2.013 297 L HA -0.199 4.143 4.340 0.002 0.000 0.212 297 L C 1.990 178.920 176.870 0.100 0.000 1.073 297 L CA 1.780 56.704 54.840 0.141 0.000 0.753 297 L CB -0.365 41.845 42.059 0.253 0.000 0.890 297 L HN 0.205 nan 8.230 nan 0.000 0.432 298 I N -1.244 119.355 120.570 0.049 0.000 2.315 298 I HA -0.306 3.866 4.170 0.002 0.000 0.248 298 I C 2.362 178.495 176.117 0.028 0.000 1.117 298 I CA 1.201 62.515 61.300 0.022 0.000 1.404 298 I CB -0.290 37.668 38.000 -0.070 0.000 1.071 298 I HN 0.261 nan 8.210 nan 0.000 0.419 299 L N -0.023 121.185 121.223 -0.026 0.000 2.017 299 L HA -0.243 4.099 4.340 0.002 0.000 0.208 299 L C 2.254 179.075 176.870 -0.081 0.000 1.073 299 L CA 1.341 56.093 54.840 -0.148 0.000 0.745 299 L CB -0.602 41.331 42.059 -0.209 0.000 0.894 299 L HN 0.237 nan 8.230 nan 0.000 0.432 300 D N 0.026 120.433 120.400 0.012 0.000 2.116 300 D HA -0.185 4.457 4.640 0.002 0.000 0.193 300 D C 2.309 178.697 176.300 0.148 0.000 0.998 300 D CA 1.452 55.526 54.000 0.123 0.000 0.836 300 D CB -0.097 40.782 40.800 0.132 0.000 0.951 300 D HN 0.231 nan 8.370 nan 0.000 0.449 301 L N 0.309 121.595 121.223 0.105 0.000 2.109 301 L HA -0.098 4.244 4.340 0.002 0.000 0.207 301 L C 2.541 179.497 176.870 0.143 0.000 1.086 301 L CA 0.657 55.565 54.840 0.113 0.000 0.760 301 L CB -0.204 41.920 42.059 0.110 0.000 0.910 301 L HN -0.088 nan 8.230 nan 0.000 0.437 302 S N -0.514 115.261 115.700 0.125 0.000 2.368 302 S HA -0.109 4.363 4.470 0.002 0.000 0.224 302 S C 2.041 176.730 174.600 0.149 0.000 1.029 302 S CA 1.095 59.391 58.200 0.160 0.000 0.988 302 S CB -0.140 63.176 63.200 0.194 0.000 0.838 302 S HN 0.254 nan 8.310 nan 0.000 0.462 303 M N 1.664 121.319 119.600 0.092 0.000 2.108 303 M HA -0.059 4.422 4.480 0.002 0.000 0.261 303 M C 1.915 178.384 176.300 0.282 0.000 1.066 303 M CA 1.471 56.856 55.300 0.142 0.000 1.107 303 M CB -1.173 31.468 32.600 0.068 0.000 1.356 303 M HN 0.240 nan 8.290 nan 0.000 0.406 304 K N 0.097 120.673 120.400 0.294 0.000 2.103 304 K HA -0.122 4.200 4.320 0.002 0.000 0.207 304 K C 1.622 178.314 176.600 0.154 0.000 1.048 304 K CA 1.574 57.952 56.287 0.151 0.000 0.930 304 K CB -0.257 32.236 32.500 -0.011 0.000 0.716 304 K HN 0.419 nan 8.250 nan 0.000 0.444 305 V N -0.872 119.167 119.914 0.208 0.000 3.596 305 V HA 0.180 4.302 4.120 0.002 0.000 0.289 305 V C 0.165 176.438 176.094 0.298 0.000 1.336 305 V CA -0.371 62.090 62.300 0.269 0.000 1.137 305 V CB -0.386 31.692 31.823 0.426 0.000 0.966 305 V HN 0.012 nan 8.190 nan 0.000 0.428 306 L N 2.060 123.417 121.223 0.223 0.000 2.264 306 L HA 0.461 4.802 4.340 0.002 0.000 0.289 306 L C 0.526 177.466 176.870 0.115 0.000 1.044 306 L CA -0.462 54.490 54.840 0.188 0.000 0.807 306 L CB 0.817 42.976 42.059 0.167 0.000 1.192 306 L HN 0.169 nan 8.230 nan 0.000 0.425 307 K N 3.013 123.457 120.400 0.072 0.000 2.561 307 K HA -0.141 4.180 4.320 0.002 0.000 0.280 307 K C 0.829 177.449 176.600 0.032 0.000 0.975 307 K CA 0.349 56.649 56.287 0.022 0.000 1.024 307 K CB 0.580 33.066 32.500 -0.024 0.000 0.883 307 K HN 0.657 nan 8.250 nan 0.000 0.496 308 Q N 2.373 122.191 119.800 0.030 0.000 2.096 308 Q HA -0.227 4.115 4.340 0.002 0.000 0.208 308 Q C 0.958 176.983 176.000 0.043 0.000 0.993 308 Q CA 2.404 58.232 55.803 0.041 0.000 0.862 308 Q CB 0.016 28.774 28.738 0.033 0.000 0.915 308 Q HN 0.703 nan 8.270 nan 0.000 0.416 309 D N -1.374 119.030 120.400 0.006 0.000 2.336 309 D HA 0.122 4.763 4.640 0.002 0.000 0.228 309 D C 0.674 176.931 176.300 -0.071 0.000 1.120 309 D CA 0.443 54.433 54.000 -0.016 0.000 0.839 309 D CB -0.406 40.371 40.800 -0.037 0.000 0.932 309 D HN 0.262 nan 8.370 nan 0.000 0.509 310 G N 0.015 108.779 108.800 -0.060 0.000 2.508 310 G HA2 0.485 4.446 3.960 0.002 0.000 0.278 310 G HA3 0.485 4.446 3.960 0.002 0.000 0.278 310 G C -0.530 174.322 174.900 -0.080 0.000 1.389 310 G CA -0.649 44.359 45.100 -0.153 0.000 1.050 310 G HN 0.099 nan 8.290 nan 0.000 0.522 311 K N -1.478 118.852 120.400 -0.116 0.000 2.502 311 K HA 0.373 4.695 4.320 0.002 0.000 0.257 311 K C -2.010 174.563 176.600 -0.045 0.000 0.938 311 K CA -0.689 55.561 56.287 -0.062 0.000 0.819 311 K CB 2.768 35.137 32.500 -0.219 0.000 1.333 311 K HN 0.554 nan 8.250 nan 0.000 0.434 312 Y N 2.744 122.950 120.300 -0.157 0.000 2.341 312 Y HA 0.554 5.106 4.550 0.003 0.000 0.338 312 Y C -1.597 174.225 175.900 -0.130 0.000 0.965 312 Y CA -0.839 57.211 58.100 -0.084 0.000 1.108 312 Y CB 0.729 39.227 38.460 0.064 0.000 1.180 312 Y HN 0.399 nan 8.280 nan 0.000 0.458 313 F N 3.261 123.146 119.950 -0.109 0.000 2.507 313 F HA 0.767 5.297 4.527 0.004 0.000 0.327 313 F C 0.295 175.910 175.800 -0.308 0.000 1.068 313 F CA -0.713 57.256 58.000 -0.051 0.000 0.965 313 F CB 2.253 41.270 39.000 0.029 0.000 1.192 313 F HN 0.495 nan 8.300 nan 0.000 0.476 314 T N 0.544 115.210 114.554 0.187 0.000 2.786 314 T HA 0.410 4.762 4.350 0.002 0.000 0.316 314 T C -1.752 173.109 174.700 0.270 0.000 1.503 314 T CA -0.846 61.328 62.100 0.124 0.000 1.019 314 T CB 1.282 70.192 68.868 0.069 0.000 1.415 314 T HN 0.618 nan 8.240 nan 0.000 0.496 315 Q N 1.309 121.220 119.800 0.185 0.000 2.293 315 Q HA 0.658 5.000 4.340 0.002 0.000 0.251 315 Q C 0.809 176.831 176.000 0.036 0.000 0.930 315 Q CA 0.095 55.908 55.803 0.016 0.000 0.893 315 Q CB 1.066 29.903 28.738 0.166 0.000 1.215 315 Q HN 0.721 nan 8.270 nan 0.000 0.425 316 G N 1.867 110.610 108.800 -0.096 0.000 2.680 316 G HA2 0.160 4.121 3.960 0.002 0.000 0.224 316 G HA3 0.160 4.121 3.960 0.002 0.000 0.224 316 G C -0.095 174.610 174.900 -0.324 0.000 1.454 316 G CA 0.271 45.291 45.100 -0.132 0.000 0.900 316 G HN 0.676 nan 8.290 nan 0.000 0.570 317 N N -2.255 115.977 118.700 -0.781 0.000 3.356 317 N HA 0.088 4.830 4.740 0.002 0.000 0.246 317 N C -0.695 173.718 175.510 -1.828 0.000 1.480 317 N CA -0.129 52.223 53.050 -1.163 0.000 0.877 317 N CB 0.750 38.950 38.487 -0.478 0.000 1.431 317 N HN 0.570 nan 8.380 nan 0.000 0.500 318 C N 0.366 118.697 119.300 -1.614 0.000 2.676 318 C HA 0.298 4.760 4.460 0.002 0.000 0.416 318 C C 2.472 177.226 174.990 -0.394 0.000 1.299 318 C CA -0.469 58.068 59.018 -0.801 0.000 2.048 318 C CB -0.548 27.045 27.740 -0.246 0.000 2.713 318 C HN 0.492 nan 8.230 nan 0.000 0.624 319 V N 2.937 122.726 119.914 -0.210 0.000 2.546 319 V HA -0.190 3.932 4.120 0.002 0.000 0.254 319 V C 2.028 178.079 176.094 -0.071 0.000 1.076 319 V CA 2.604 64.835 62.300 -0.115 0.000 1.087 319 V CB -0.873 30.925 31.823 -0.042 0.000 0.674 319 V HN 0.949 nan 8.190 nan 0.000 0.470 320 N N 0.416 119.084 118.700 -0.053 0.000 2.270 320 N HA 0.054 4.795 4.740 0.002 0.000 0.181 320 N C 0.855 176.350 175.510 -0.025 0.000 1.016 320 N CA 0.912 53.950 53.050 -0.021 0.000 0.870 320 N CB -0.515 37.975 38.487 0.005 0.000 0.979 320 N HN 0.493 nan 8.380 nan 0.000 0.431 321 L N 2.175 123.366 121.223 -0.053 0.000 2.376 321 L HA 0.079 4.421 4.340 0.002 0.000 0.250 321 L C 1.313 178.175 176.870 -0.013 0.000 1.335 321 L CA -0.197 54.627 54.840 -0.026 0.000 1.214 321 L CB -0.402 41.637 42.059 -0.034 0.000 1.395 321 L HN 0.217 nan 8.230 nan 0.000 0.424 322 T N -3.167 111.385 114.554 -0.002 0.000 2.904 322 T HA -0.126 4.225 4.350 0.002 0.000 0.267 322 T C 1.401 176.106 174.700 0.009 0.000 1.059 322 T CA 0.728 62.832 62.100 0.006 0.000 1.137 322 T CB 0.035 68.907 68.868 0.007 0.000 0.879 322 T HN 0.488 nan 8.240 nan 0.000 0.467 323 E N 1.995 122.201 120.200 0.010 0.000 2.038 323 E HA -0.041 4.310 4.350 0.002 0.000 0.195 323 E C 2.716 179.313 176.600 -0.004 0.000 1.000 323 E CA 1.113 57.510 56.400 -0.005 0.000 0.803 323 E CB -0.491 29.218 29.700 0.015 0.000 0.750 323 E HN 0.622 nan 8.360 nan 0.000 0.448 324 A N 1.428 124.296 122.820 0.080 0.000 1.873 324 A HA -0.215 4.107 4.320 0.002 0.000 0.218 324 A C 2.270 179.943 177.584 0.148 0.000 1.193 324 A CA 1.459 53.620 52.037 0.207 0.000 0.629 324 A CB -0.880 18.249 19.000 0.215 0.000 0.826 324 A HN 0.157 nan 8.150 nan 0.000 0.447 325 L N -0.493 120.780 121.223 0.084 0.000 2.083 325 L HA -0.159 4.182 4.340 0.002 0.000 0.209 325 L C 2.972 179.900 176.870 0.097 0.000 1.083 325 L CA 1.506 56.417 54.840 0.118 0.000 0.752 325 L CB -0.361 41.755 42.059 0.095 0.000 0.899 325 L HN 0.581 nan 8.230 nan 0.000 0.433 326 S N 0.127 115.835 115.700 0.012 0.000 2.357 326 S HA -0.112 4.359 4.470 0.002 0.000 0.221 326 S C 2.035 176.533 174.600 -0.170 0.000 1.031 326 S CA 0.798 58.971 58.200 -0.044 0.000 0.982 326 S CB -0.211 62.962 63.200 -0.045 0.000 0.853 326 S HN 0.323 nan 8.310 nan 0.000 0.458 327 L N -0.095 120.946 121.223 -0.302 0.000 2.079 327 L HA -0.117 4.225 4.340 0.002 0.000 0.210 327 L C 2.502 179.023 176.870 -0.581 0.000 1.081 327 L CA 1.980 56.420 54.840 -0.665 0.000 0.752 327 L CB -0.641 40.639 42.059 -1.298 0.000 0.896 327 L HN 0.489 nan 8.230 nan 0.000 0.433 328 Y N 0.866 120.950 120.300 -0.359 0.000 2.263 328 Y HA -0.186 4.366 4.550 0.003 0.000 0.292 328 Y C 2.476 178.185 175.900 -0.319 0.000 1.130 328 Y CA 1.403 59.404 58.100 -0.166 0.000 1.179 328 Y CB -0.005 38.424 38.460 -0.053 0.000 0.998 328 Y HN 0.184 nan 8.280 nan 0.000 0.532 329 E N 0.149 120.181 120.200 -0.280 0.000 2.110 329 E HA -0.262 4.089 4.350 0.002 0.000 0.193 329 E C 2.026 178.390 176.600 -0.392 0.000 0.988 329 E CA 1.209 57.340 56.400 -0.449 0.000 0.804 329 E CB -0.265 29.323 29.700 -0.187 0.000 0.745 329 E HN 0.659 nan 8.360 nan 0.000 0.458 330 E N 1.109 121.130 120.200 -0.299 0.000 2.097 330 E HA -0.250 4.101 4.350 0.002 0.000 0.196 330 E C 2.001 178.437 176.600 -0.273 0.000 1.000 330 E CA 1.161 57.411 56.400 -0.250 0.000 0.804 330 E CB 0.155 29.703 29.700 -0.254 0.000 0.740 330 E HN 0.180 nan 8.360 nan 0.000 0.454 331 Q N 0.200 119.793 119.800 -0.345 0.000 2.224 331 Q HA -0.094 4.247 4.340 0.002 0.000 0.203 331 Q C 2.455 178.233 176.000 -0.371 0.000 0.970 331 Q CA 0.687 56.306 55.803 -0.306 0.000 0.865 331 Q CB -0.239 28.338 28.738 -0.268 0.000 0.922 331 Q HN 0.439 nan 8.270 nan 0.000 0.445 332 L N -0.082 120.831 121.223 -0.517 0.000 2.191 332 L HA -0.086 4.255 4.340 0.002 0.000 0.212 332 L C 1.806 178.502 176.870 -0.291 0.000 1.103 332 L CA 1.149 55.707 54.840 -0.470 0.000 0.769 332 L CB -0.414 41.275 42.059 -0.617 0.000 0.908 332 L HN 0.223 nan 8.230 nan 0.000 0.438 333 G N -0.782 107.880 108.800 -0.229 0.000 3.434 333 G HA2 0.110 4.072 3.960 0.002 0.000 0.258 333 G HA3 0.110 4.072 3.960 0.002 0.000 0.258 333 G C 1.014 175.831 174.900 -0.138 0.000 1.128 333 G CA -0.367 44.639 45.100 -0.157 0.000 0.792 333 G HN 0.238 nan 8.290 nan 0.000 0.539 334 R N -0.070 120.339 120.500 -0.151 0.000 2.662 334 R HA 0.339 4.680 4.340 0.002 0.000 0.396 334 R C -0.124 176.122 176.300 -0.090 0.000 1.096 334 R CA -0.241 55.795 56.100 -0.106 0.000 1.081 334 R CB 0.486 30.730 30.300 -0.094 0.000 1.382 334 R HN 0.224 nan 8.270 nan 0.000 0.580 335 L N 0.163 121.310 121.223 -0.127 0.000 2.416 335 L HA 0.232 4.574 4.340 0.002 0.000 0.262 335 L C 1.564 178.375 176.870 -0.098 0.000 1.093 335 L CA -0.813 53.957 54.840 -0.117 0.000 0.801 335 L CB 0.284 42.212 42.059 -0.218 0.000 1.191 335 L HN 0.140 nan 8.230 nan 0.000 0.459 336 Y N 0.813 121.085 120.300 -0.048 0.000 2.151 336 Y HA -0.171 4.380 4.550 0.002 0.000 0.284 336 Y C 1.030 176.908 175.900 -0.036 0.000 1.166 336 Y CA 0.043 58.124 58.100 -0.033 0.000 1.163 336 Y CB -0.818 37.630 38.460 -0.020 0.000 0.974 336 Y HN 0.553 nan 8.280 nan 0.000 0.511 337 C N 0.635 119.394 119.300 -0.901 0.000 2.562 337 C HA 0.711 5.173 4.460 0.002 0.000 0.332 337 C C -2.542 172.213 174.990 -0.391 0.000 1.201 337 C CA -2.883 55.759 59.018 -0.627 0.000 1.803 337 C CB 1.536 28.776 27.740 -0.834 0.000 2.328 337 C HN 0.344 nan 8.230 nan 0.000 0.500 338 P HA 0.343 nan 4.420 nan 0.000 0.271 338 P C -0.301 176.868 177.300 -0.218 0.000 1.220 338 P CA 0.471 63.454 63.100 -0.195 0.000 0.768 338 P CB 0.947 32.568 31.700 -0.132 0.000 0.848 339 V N 0.190 119.968 119.914 -0.228 0.000 2.914 339 V HA 0.623 4.745 4.120 0.002 0.000 0.314 339 V C -0.379 175.522 176.094 -0.322 0.000 1.084 339 V CA -1.012 61.121 62.300 -0.277 0.000 0.963 339 V CB 2.306 33.966 31.823 -0.271 0.000 1.025 339 V HN 0.418 nan 8.190 nan 0.000 0.432 340 E N 1.944 121.782 120.200 -0.604 0.000 2.232 340 E HA 0.808 5.159 4.350 0.002 0.000 0.264 340 E C -1.293 174.758 176.600 -0.915 0.000 0.973 340 E CA -0.504 55.440 56.400 -0.761 0.000 0.849 340 E CB 2.457 31.621 29.700 -0.893 0.000 1.198 340 E HN 0.800 nan 8.360 nan 0.000 0.407 341 F N -1.334 118.170 119.950 -0.743 0.000 2.668 341 F HA 0.707 5.236 4.527 0.002 0.000 0.309 341 F C -0.997 174.869 175.800 0.110 0.000 1.117 341 F CA -0.870 56.945 58.000 -0.309 0.000 0.951 341 F CB 1.356 40.361 39.000 0.008 0.000 1.323 341 F HN 0.390 nan 8.300 nan 0.000 0.451 342 S N 0.834 116.866 115.700 0.554 0.000 2.627 342 S HA 0.836 5.307 4.470 0.002 0.000 0.283 342 S C -1.682 173.209 174.600 0.484 0.000 1.127 342 S CA -0.920 57.522 58.200 0.403 0.000 0.863 342 S CB 2.394 65.842 63.200 0.414 0.000 1.121 342 S HN 1.127 nan 8.310 nan 0.000 0.479 343 K N 0.179 120.738 120.400 0.265 0.000 2.477 343 K HA 0.689 5.010 4.320 0.002 0.000 0.255 343 K C -1.498 175.139 176.600 0.061 0.000 0.952 343 K CA -0.759 55.579 56.287 0.086 0.000 0.826 343 K CB 2.096 34.496 32.500 -0.166 0.000 1.331 343 K HN 0.890 nan 8.250 nan 0.000 0.437 344 E N 2.100 122.328 120.200 0.046 0.000 2.340 344 E HA 0.422 4.773 4.350 0.002 0.000 0.273 344 E C -1.133 175.522 176.600 0.091 0.000 0.891 344 E CA -1.012 55.426 56.400 0.064 0.000 0.757 344 E CB 1.686 31.425 29.700 0.065 0.000 1.231 344 E HN 0.529 nan 8.360 nan 0.000 0.439 345 I N 2.321 122.936 120.570 0.076 0.000 2.365 345 I HA 0.314 4.486 4.170 0.002 0.000 0.291 345 I C -0.637 175.567 176.117 0.145 0.000 1.004 345 I CA -0.923 60.440 61.300 0.105 0.000 1.311 345 I CB 1.419 39.457 38.000 0.063 0.000 1.401 345 I HN 0.340 nan 8.210 nan 0.000 0.491 346 V N 5.792 125.855 119.914 0.248 0.000 2.789 346 V HA 0.223 4.344 4.120 0.002 0.000 0.311 346 V C -0.657 175.563 176.094 0.209 0.000 1.073 346 V CA -0.722 61.701 62.300 0.204 0.000 0.921 346 V CB 2.250 34.184 31.823 0.185 0.000 1.009 346 V HN 0.847 nan 8.190 nan 0.000 0.426 347 C N 6.079 125.441 119.300 0.103 0.000 2.227 347 C HA 0.562 5.023 4.460 0.002 0.000 0.333 347 C C 0.138 175.138 174.990 0.016 0.000 1.145 347 C CA -0.373 58.694 59.018 0.082 0.000 1.643 347 C CB -0.786 26.988 27.740 0.056 0.000 2.185 347 C HN 0.639 nan 8.230 nan 0.000 0.497 348 V N 10.651 130.555 119.914 -0.017 0.000 2.334 348 V HA 0.235 4.357 4.120 0.002 0.000 0.267 348 V C -1.232 174.733 176.094 -0.215 0.000 1.040 348 V CA -1.082 61.081 62.300 -0.228 0.000 0.866 348 V CB 1.197 32.615 31.823 -0.676 0.000 1.019 348 V HN 0.690 nan 8.190 nan 0.000 0.468 349 P HA -0.243 nan 4.420 nan 0.000 0.216 349 P C 1.856 178.889 177.300 -0.446 0.000 1.167 349 P CA 2.158 65.198 63.100 -0.101 0.000 0.914 349 P CB 0.064 31.793 31.700 0.048 0.000 0.793 350 S N -3.042 112.231 115.700 -0.712 0.000 2.515 350 S HA -0.137 4.334 4.470 0.002 0.000 0.231 350 S C 1.776 176.261 174.600 -0.192 0.000 0.987 350 S CA 0.545 58.126 58.200 -1.032 0.000 0.936 350 S CB -1.270 61.539 63.200 -0.651 0.000 0.766 350 S HN 0.007 nan 8.310 nan 0.000 0.528 351 Y N 1.488 121.636 120.300 -0.253 0.000 2.395 351 Y HA 0.314 4.865 4.550 0.002 0.000 0.293 351 Y C 1.548 177.449 175.900 0.002 0.000 1.123 351 Y CA -0.664 57.372 58.100 -0.107 0.000 1.227 351 Y CB -0.584 37.808 38.460 -0.113 0.000 1.012 351 Y HN 0.188 nan 8.280 nan 0.000 0.552 352 L N 1.193 122.484 121.223 0.113 0.000 4.179 352 L HA -0.295 4.047 4.340 0.002 0.000 0.418 352 L C -0.202 176.752 176.870 0.141 0.000 1.168 352 L CA 1.212 56.096 54.840 0.073 0.000 0.972 352 L CB -2.258 39.787 42.059 -0.024 0.000 2.005 352 L HN 0.388 nan 8.230 nan 0.000 0.935 353 E N -1.163 119.172 120.200 0.226 0.000 2.380 353 E HA 0.604 4.956 4.350 0.002 0.000 0.281 353 E C -0.700 176.106 176.600 0.345 0.000 0.999 353 E CA -1.140 55.412 56.400 0.252 0.000 0.800 353 E CB 1.331 31.191 29.700 0.268 0.000 1.228 353 E HN 0.113 nan 8.360 nan 0.000 0.436 354 L N 1.556 122.933 121.223 0.258 0.000 2.439 354 L HA 0.356 4.698 4.340 0.002 0.000 0.269 354 L C -0.180 176.902 176.870 0.352 0.000 1.179 354 L CA -0.197 54.806 54.840 0.272 0.000 0.828 354 L CB 0.506 42.659 42.059 0.156 0.000 1.106 354 L HN 0.423 nan 8.230 nan 0.000 0.467 355 W N 2.720 124.098 121.300 0.131 0.000 2.883 355 W HA 0.524 5.185 4.660 0.002 0.000 0.335 355 W C -1.489 175.023 176.519 -0.011 0.000 1.083 355 W CA -0.647 56.736 57.345 0.063 0.000 1.233 355 W CB 2.044 31.599 29.460 0.159 0.000 1.412 355 W HN 0.063 nan 8.180 nan 0.000 0.490 356 V N 5.783 125.450 119.914 -0.412 0.000 2.439 356 V HA 0.373 4.495 4.120 0.002 0.000 0.282 356 V C -0.576 175.258 176.094 -0.434 0.000 1.039 356 V CA -0.240 61.870 62.300 -0.317 0.000 0.913 356 V CB 1.149 32.730 31.823 -0.404 0.000 0.983 356 V HN 0.283 nan 8.190 nan 0.000 0.460 357 F N 3.665 123.528 119.950 -0.146 0.000 2.482 357 F HA 0.600 5.128 4.527 0.002 0.000 0.331 357 F C -0.308 175.435 175.800 -0.095 0.000 1.115 357 F CA -0.587 57.383 58.000 -0.049 0.000 0.955 357 F CB 1.519 40.509 39.000 -0.018 0.000 1.136 357 F HN 0.340 nan 8.300 nan 0.000 0.452 358 Y N 0.846 121.340 120.300 0.324 0.000 2.387 358 Y HA 0.565 5.116 4.550 0.002 0.000 0.330 358 Y C 0.239 176.431 175.900 0.486 0.000 1.133 358 Y CA -0.618 57.710 58.100 0.380 0.000 1.152 358 Y CB 2.023 40.687 38.460 0.339 0.000 1.215 358 Y HN 0.397 nan 8.280 nan 0.000 0.466 359 T N 2.857 117.858 114.554 0.744 0.000 2.881 359 T HA 0.577 4.928 4.350 0.002 0.000 0.291 359 T C -1.210 173.967 174.700 0.796 0.000 0.990 359 T CA -0.640 61.893 62.100 0.722 0.000 0.976 359 T CB 0.796 70.076 68.868 0.686 0.000 0.970 359 T HN 0.302 nan 8.240 nan 0.000 0.438 360 V N 3.990 124.309 119.914 0.676 0.000 2.735 360 V HA 0.871 4.992 4.120 0.002 0.000 0.310 360 V C -1.003 175.396 176.094 0.507 0.000 1.061 360 V CA -1.022 61.557 62.300 0.465 0.000 0.913 360 V CB 1.641 33.630 31.823 0.277 0.000 1.005 360 V HN 1.025 nan 8.190 nan 0.000 0.428 361 W N 1.962 123.316 121.300 0.091 0.000 3.137 361 W HA 0.730 5.388 4.660 -0.003 0.000 0.324 361 W C -1.131 175.389 176.519 0.002 0.000 1.253 361 W CA -1.214 56.149 57.345 0.031 0.000 1.183 361 W CB 1.108 30.583 29.460 0.025 0.000 1.424 361 W HN 0.323 nan 8.180 nan 0.000 0.566 362 K N 2.628 123.095 120.400 0.112 0.000 2.368 362 K HA 0.073 4.395 4.320 0.002 0.000 0.282 362 K C 0.275 176.868 176.600 -0.012 0.000 1.035 362 K CA -0.464 55.811 56.287 -0.021 0.000 0.973 362 K CB 0.845 33.354 32.500 0.014 0.000 0.957 362 K HN 0.422 nan 8.250 nan 0.000 0.474 363 K N 2.324 122.659 120.400 -0.108 0.000 2.511 363 K HA -0.021 4.300 4.320 0.002 0.000 0.280 363 K C 0.086 176.692 176.600 0.010 0.000 1.008 363 K CA -0.181 56.066 56.287 -0.066 0.000 1.050 363 K CB 0.493 32.935 32.500 -0.098 0.000 0.889 363 K HN 0.695 nan 8.250 nan 0.000 0.484 364 A N 0.000 122.853 122.820 0.055 0.000 2.254 364 A HA 0.000 4.321 4.320 0.002 0.000 0.244 364 A CA 0.000 52.074 52.037 0.061 0.000 0.836 364 A CB 0.000 19.043 19.000 0.071 0.000 0.831 364 A HN 0.000 nan 8.150 nan 0.000 0.486