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 3m1k_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASF 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 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.319 175.328 -0.014 0.000 0.993 4 H CA 0.000 56.033 56.048 -0.025 0.000 1.023 4 H CB 0.000 29.745 29.762 -0.029 0.000 1.292 5 W N 1.545 122.895 121.300 0.083 0.000 2.150 5 W HA 0.676 5.367 4.660 0.051 0.000 0.341 5 W C -0.291 176.163 176.519 -0.108 0.000 1.276 5 W CA 0.218 57.549 57.345 -0.024 0.000 1.238 5 W CB 0.656 29.943 29.460 -0.288 0.000 1.128 5 W HN 0.519 nan 8.180 nan 0.000 0.581 6 G N 1.163 110.066 108.800 0.173 0.000 2.604 6 G HA2 0.361 4.353 3.960 0.053 0.000 0.242 6 G HA3 0.361 4.353 3.960 0.053 0.000 0.242 6 G C -1.819 173.006 174.900 -0.126 0.000 1.208 6 G CA -0.707 44.275 45.100 -0.197 0.000 0.912 6 G HN 0.454 nan 8.290 nan 0.000 0.502 7 Y N 0.839 121.100 120.300 -0.065 0.000 2.682 7 Y HA 0.475 5.057 4.550 0.054 0.000 0.251 7 Y C 1.456 177.274 175.900 -0.137 0.000 1.172 7 Y CA -0.164 57.902 58.100 -0.056 0.000 1.186 7 Y CB 1.035 39.462 38.460 -0.053 0.000 1.216 7 Y HN 0.653 nan 8.280 nan 0.000 0.540 8 G N 0.092 108.863 108.800 -0.048 0.000 2.537 8 G HA2 0.393 4.385 3.960 0.053 0.000 0.297 8 G HA3 0.393 4.385 3.960 0.053 0.000 0.297 8 G C 1.154 175.995 174.900 -0.097 0.000 1.310 8 G CA 0.180 45.236 45.100 -0.074 0.000 1.027 8 G HN 0.169 nan 8.290 nan 0.000 0.505 9 K N -1.101 119.173 120.400 -0.210 0.000 2.063 9 K HA -0.142 4.210 4.320 0.053 0.000 0.208 9 K C 1.948 178.455 176.600 -0.155 0.000 1.048 9 K CA 2.151 58.271 56.287 -0.278 0.000 0.928 9 K CB -0.996 31.145 32.500 -0.599 0.000 0.713 9 K HN 0.693 nan 8.250 nan 0.000 0.442 10 H N -0.444 118.598 119.070 -0.047 0.000 2.553 10 H HA 0.054 4.642 4.556 0.053 0.000 0.265 10 H C 0.579 175.605 175.328 -0.504 0.000 0.964 10 H CA 1.048 56.948 56.048 -0.248 0.000 1.156 10 H CB 0.529 30.169 29.762 -0.205 0.000 1.411 10 H HN 0.764 nan 8.280 nan 0.000 0.558 11 N N -0.227 118.401 118.700 -0.119 0.000 2.217 11 N HA 0.065 4.837 4.740 0.053 0.000 0.239 11 N C 0.755 176.390 175.510 0.208 0.000 1.330 11 N CA 0.059 53.079 53.050 -0.050 0.000 0.838 11 N CB -0.101 38.320 38.487 -0.109 0.000 1.287 11 N HN 0.053 nan 8.380 nan 0.000 0.498 12 G N 1.227 110.115 108.800 0.146 0.000 2.588 12 G HA2 0.331 4.323 3.960 0.053 0.000 0.278 12 G HA3 0.331 4.323 3.960 0.053 0.000 0.278 12 G C -1.514 172.998 174.900 -0.645 0.000 1.307 12 G CA -1.180 43.858 45.100 -0.103 0.000 1.016 12 G HN -0.083 nan 8.290 nan 0.000 0.503 13 P HA -0.116 nan 4.420 nan 0.000 0.217 13 P C 1.463 178.248 177.300 -0.858 0.000 1.148 13 P CA 1.068 63.089 63.100 -1.799 0.000 0.834 13 P CB 0.255 31.262 31.700 -1.155 0.000 0.783 14 E N -2.015 117.870 120.200 -0.524 0.000 2.482 14 E HA -0.114 4.268 4.350 0.053 0.000 0.196 14 E C 1.498 177.965 176.600 -0.221 0.000 1.047 14 E CA 0.810 57.001 56.400 -0.349 0.000 0.869 14 E CB -0.644 28.828 29.700 -0.379 0.000 0.836 14 E HN 0.532 nan 8.360 nan 0.000 0.520 15 H N -1.954 117.084 119.070 -0.053 0.000 2.595 15 H HA 0.022 4.609 4.556 0.053 0.000 0.265 15 H C 1.225 176.667 175.328 0.189 0.000 0.953 15 H CA 0.084 56.181 56.048 0.081 0.000 1.197 15 H CB 0.128 29.930 29.762 0.068 0.000 1.438 15 H HN 0.211 nan 8.280 nan 0.000 0.531 16 W N 1.922 123.325 121.300 0.172 0.000 2.374 16 W HA -0.127 4.564 4.660 0.052 0.000 0.288 16 W C 2.377 178.991 176.519 0.160 0.000 1.218 16 W CA 1.325 58.766 57.345 0.160 0.000 1.245 16 W CB -1.162 28.319 29.460 0.035 0.000 1.126 16 W HN 0.577 nan 8.180 nan 0.000 0.545 17 H N -0.940 118.307 119.070 0.295 0.000 2.489 17 H HA -0.008 4.579 4.556 0.053 0.000 0.293 17 H C 1.811 177.219 175.328 0.134 0.000 1.066 17 H CA 1.724 57.886 56.048 0.190 0.000 1.305 17 H CB -0.587 29.237 29.762 0.103 0.000 1.386 17 H HN 0.017 nan 8.280 nan 0.000 0.551 18 K N 0.075 120.152 120.400 -0.539 0.000 2.097 18 K HA -0.111 4.241 4.320 0.053 0.000 0.205 18 K C 1.112 177.605 176.600 -0.177 0.000 1.050 18 K CA 1.513 57.596 56.287 -0.341 0.000 0.938 18 K CB 0.115 32.440 32.500 -0.291 0.000 0.718 18 K HN 0.337 nan 8.250 nan 0.000 0.442 19 D N -0.834 119.463 120.400 -0.172 0.000 2.327 19 D HA 0.041 4.713 4.640 0.053 0.000 0.205 19 D C -0.350 175.475 176.300 -0.791 0.000 0.989 19 D CA 0.661 54.378 54.000 -0.473 0.000 0.873 19 D CB 0.409 40.861 40.800 -0.579 0.000 0.955 19 D HN 0.012 nan 8.370 nan 0.000 0.515 20 F N 0.358 120.302 119.950 -0.011 0.000 2.564 20 F HA 0.298 4.858 4.527 0.055 0.000 0.361 20 F C -1.703 174.123 175.800 0.042 0.000 1.161 20 F CA -1.944 56.048 58.000 -0.014 0.000 1.198 20 F CB 1.841 40.793 39.000 -0.080 0.000 1.424 20 F HN -0.215 nan 8.300 nan 0.000 0.517 21 P HA -0.165 nan 4.420 nan 0.000 0.221 21 P C 1.963 179.347 177.300 0.140 0.000 1.145 21 P CA 1.180 64.361 63.100 0.135 0.000 0.795 21 P CB 0.553 32.298 31.700 0.075 0.000 0.775 22 I N -0.573 120.078 120.570 0.135 0.000 2.700 22 I HA -0.226 3.976 4.170 0.053 0.000 0.261 22 I C 1.958 178.147 176.117 0.120 0.000 1.219 22 I CA 0.686 62.052 61.300 0.110 0.000 1.463 22 I CB -0.207 37.849 38.000 0.093 0.000 1.092 22 I HN -0.107 nan 8.210 nan 0.000 0.452 23 A N 0.405 123.326 122.820 0.167 0.000 2.024 23 A HA -0.222 4.130 4.320 0.053 0.000 0.220 23 A C 2.001 179.653 177.584 0.113 0.000 1.164 23 A CA 1.476 53.616 52.037 0.172 0.000 0.643 23 A CB -0.347 18.812 19.000 0.265 0.000 0.806 23 A HN 0.460 nan 8.150 nan 0.000 0.451 24 K N -0.009 120.448 120.400 0.095 0.000 2.493 24 K HA 0.225 4.577 4.320 0.053 0.000 0.207 24 K C 0.933 177.560 176.600 0.044 0.000 1.033 24 K CA 0.066 56.378 56.287 0.042 0.000 1.161 24 K CB 0.388 32.896 32.500 0.012 0.000 0.873 24 K HN 0.411 nan 8.250 nan 0.000 0.491 25 G N 0.868 109.704 108.800 0.060 0.000 2.570 25 G HA2 -0.031 3.960 3.960 0.053 0.000 0.276 25 G HA3 -0.031 3.960 3.960 0.053 0.000 0.276 25 G C 0.511 175.443 174.900 0.053 0.000 1.346 25 G CA -0.346 44.787 45.100 0.056 0.000 1.034 25 G HN 0.102 nan 8.290 nan 0.000 0.512 26 E N -0.829 119.405 120.200 0.056 0.000 2.474 26 E HA 0.015 4.397 4.350 0.053 0.000 0.194 26 E C 1.384 178.031 176.600 0.079 0.000 1.041 26 E CA 0.170 56.604 56.400 0.056 0.000 0.874 26 E CB 0.591 30.320 29.700 0.050 0.000 0.914 26 E HN 0.511 nan 8.360 nan 0.000 0.498 27 R N 1.236 121.794 120.500 0.097 0.000 2.711 27 R HA 0.086 4.458 4.340 0.053 0.000 0.350 27 R C -0.483 175.918 176.300 0.169 0.000 1.146 27 R CA -0.169 56.016 56.100 0.142 0.000 1.190 27 R CB 0.248 30.627 30.300 0.132 0.000 1.312 27 R HN -0.138 nan 8.270 nan 0.000 0.635 28 Q N 0.505 120.390 119.800 0.142 0.000 2.259 28 Q HA 0.345 4.717 4.340 0.053 0.000 0.246 28 Q C -0.565 175.529 176.000 0.157 0.000 0.920 28 Q CA -0.016 55.870 55.803 0.138 0.000 0.895 28 Q CB 2.176 30.969 28.738 0.092 0.000 1.220 28 Q HN 0.231 nan 8.270 nan 0.000 0.439 29 S N 2.174 117.962 115.700 0.147 0.000 2.600 29 S HA 0.649 5.151 4.470 0.053 0.000 0.300 29 S C -2.329 172.242 174.600 -0.048 0.000 1.087 29 S CA -1.137 57.092 58.200 0.048 0.000 0.965 29 S CB 2.025 65.267 63.200 0.070 0.000 1.089 29 S HN 0.447 nan 8.310 nan 0.000 0.496 30 P HA 0.456 nan 4.420 nan 0.000 0.289 30 P C -0.944 176.167 177.300 -0.314 0.000 1.299 30 P CA -0.411 62.321 63.100 -0.613 0.000 0.766 30 P CB 0.507 31.690 31.700 -0.862 0.000 1.226 31 V N -4.322 115.393 119.914 -0.332 0.000 3.078 31 V HA 0.536 4.688 4.120 0.053 0.000 0.311 31 V C -0.674 175.334 176.094 -0.142 0.000 1.138 31 V CA -1.124 61.042 62.300 -0.223 0.000 1.007 31 V CB 1.447 33.050 31.823 -0.366 0.000 1.045 31 V HN 0.402 nan 8.190 nan 0.000 0.432 32 D N 1.229 121.551 120.400 -0.130 0.000 2.351 32 D HA 0.390 5.062 4.640 0.053 0.000 0.251 32 D C -0.295 175.900 176.300 -0.175 0.000 1.137 32 D CA 0.021 53.953 54.000 -0.114 0.000 0.879 32 D CB 0.761 41.503 40.800 -0.096 0.000 1.181 32 D HN 0.629 nan 8.370 nan 0.000 0.448 33 I N 3.503 123.945 120.570 -0.212 0.000 2.287 33 I HA 0.116 4.318 4.170 0.053 0.000 0.290 33 I C 0.064 175.981 176.117 -0.332 0.000 1.069 33 I CA -0.582 60.494 61.300 -0.373 0.000 1.237 33 I CB 0.855 38.466 38.000 -0.649 0.000 1.418 33 I HN 0.340 nan 8.210 nan 0.000 0.481 34 D N 5.210 125.473 120.400 -0.228 0.000 2.352 34 D HA 0.016 4.688 4.640 0.053 0.000 0.245 34 D C 1.442 177.660 176.300 -0.136 0.000 1.224 34 D CA -0.138 53.787 54.000 -0.125 0.000 0.879 34 D CB 1.272 42.041 40.800 -0.053 0.000 1.057 34 D HN 0.644 nan 8.370 nan 0.000 0.491 35 T N 1.115 115.583 114.554 -0.144 0.000 3.007 35 T HA -0.137 4.245 4.350 0.053 0.000 0.270 35 T C 1.169 175.745 174.700 -0.207 0.000 1.107 35 T CA 1.040 63.058 62.100 -0.136 0.000 1.118 35 T CB -0.325 68.495 68.868 -0.080 0.000 0.889 35 T HN 0.465 nan 8.240 nan 0.000 0.506 36 H N -0.154 118.932 119.070 0.026 0.000 2.551 36 H HA 0.316 4.904 4.556 0.054 0.000 0.271 36 H C 1.714 177.051 175.328 0.015 0.000 0.984 36 H CA 0.755 56.820 56.048 0.028 0.000 1.164 36 H CB 0.532 30.303 29.762 0.016 0.000 1.437 36 H HN 0.362 nan 8.280 nan 0.000 0.550 37 T N -0.947 113.653 114.554 0.077 0.000 2.999 37 T HA 0.279 4.660 4.350 0.053 0.000 0.247 37 T C 1.119 175.835 174.700 0.027 0.000 1.012 37 T CA 0.264 62.389 62.100 0.042 0.000 1.048 37 T CB 0.213 69.091 68.868 0.016 0.000 1.020 37 T HN 0.321 nan 8.240 nan 0.000 0.478 38 A N 2.220 125.050 122.820 0.017 0.000 2.520 38 A HA 0.433 4.785 4.320 0.053 0.000 0.245 38 A C 0.204 177.821 177.584 0.055 0.000 1.072 38 A CA 0.136 52.204 52.037 0.052 0.000 0.761 38 A CB 0.055 19.117 19.000 0.104 0.000 1.004 38 A HN 0.304 nan 8.150 nan 0.000 0.499 39 K N 2.086 122.513 120.400 0.046 0.000 2.207 39 K HA 0.358 4.710 4.320 0.053 0.000 0.255 39 K C -0.982 175.624 176.600 0.010 0.000 0.941 39 K CA -0.688 55.616 56.287 0.029 0.000 0.825 39 K CB 0.902 33.415 32.500 0.022 0.000 1.119 39 K HN 0.674 nan 8.250 nan 0.000 0.430 40 Y N 2.759 122.976 120.300 -0.138 0.000 2.620 40 Y HA -0.001 4.581 4.550 0.053 0.000 0.330 40 Y C -0.463 175.372 175.900 -0.108 0.000 1.186 40 Y CA 0.264 58.252 58.100 -0.186 0.000 1.467 40 Y CB 0.553 38.904 38.460 -0.183 0.000 1.262 40 Y HN 0.532 nan 8.280 nan 0.000 0.550 41 D N 8.677 128.691 120.400 -0.642 0.000 2.461 41 D HA 0.282 4.954 4.640 0.053 0.000 0.240 41 D C -2.105 173.718 176.300 -0.795 0.000 1.094 41 D CA -2.418 51.251 54.000 -0.553 0.000 0.868 41 D CB 1.522 42.175 40.800 -0.245 0.000 1.062 41 D HN 0.374 nan 8.370 nan 0.000 0.530 42 P HA -0.083 nan 4.420 nan 0.000 0.234 42 P C 0.996 178.158 177.300 -0.231 0.000 1.167 42 P CA 0.473 63.264 63.100 -0.515 0.000 0.763 42 P CB 0.178 31.716 31.700 -0.269 0.000 0.835 43 S N -1.134 114.449 115.700 -0.196 0.000 2.496 43 S HA 0.027 4.529 4.470 0.053 0.000 0.224 43 S C 0.938 175.499 174.600 -0.066 0.000 0.996 43 S CA -0.179 57.962 58.200 -0.098 0.000 0.927 43 S CB -1.070 62.086 63.200 -0.074 0.000 0.774 43 S HN 0.044 nan 8.310 nan 0.000 0.524 44 L N 2.232 123.403 121.223 -0.087 0.000 2.453 44 L HA 0.262 4.634 4.340 0.053 0.000 0.272 44 L C 0.492 177.369 176.870 0.012 0.000 1.182 44 L CA -0.050 54.785 54.840 -0.009 0.000 0.858 44 L CB 0.512 42.577 42.059 0.010 0.000 1.120 44 L HN 0.163 nan 8.230 nan 0.000 0.474 45 K N 3.670 124.092 120.400 0.036 0.000 2.090 45 K HA 0.406 4.758 4.320 0.053 0.000 0.249 45 K C -2.297 174.339 176.600 0.058 0.000 0.995 45 K CA -1.737 54.568 56.287 0.030 0.000 0.914 45 K CB 0.624 33.131 32.500 0.011 0.000 1.057 45 K HN 0.267 nan 8.250 nan 0.000 0.462 46 P HA -0.042 nan 4.420 nan 0.000 0.266 46 P C -0.909 176.409 177.300 0.029 0.000 1.195 46 P CA -0.275 62.855 63.100 0.050 0.000 0.768 46 P CB 0.383 32.094 31.700 0.018 0.000 0.838 47 L N 2.870 124.120 121.223 0.046 0.000 2.380 47 L HA 0.386 4.758 4.340 0.053 0.000 0.273 47 L C 0.162 176.974 176.870 -0.097 0.000 1.138 47 L CA 0.542 55.343 54.840 -0.064 0.000 0.832 47 L CB 0.635 42.630 42.059 -0.107 0.000 1.124 47 L HN 0.264 nan 8.230 nan 0.000 0.454 48 S N 4.344 119.956 115.700 -0.147 0.000 2.707 48 S HA 0.590 5.092 4.470 0.053 0.000 0.312 48 S C -1.122 173.344 174.600 -0.223 0.000 1.116 48 S CA -0.679 57.432 58.200 -0.149 0.000 1.078 48 S CB 0.734 63.869 63.200 -0.108 0.000 0.997 48 S HN 0.387 nan 8.310 nan 0.000 0.477 49 V N 4.848 124.597 119.914 -0.274 0.000 2.311 49 V HA 0.492 4.644 4.120 0.053 0.000 0.275 49 V C 0.339 176.189 176.094 -0.407 0.000 1.022 49 V CA -0.543 61.479 62.300 -0.464 0.000 0.830 49 V CB 1.064 32.546 31.823 -0.568 0.000 1.012 49 V HN 0.833 nan 8.190 nan 0.000 0.452 50 S N 4.679 120.196 115.700 -0.304 0.000 2.426 50 S HA 0.450 4.952 4.470 0.053 0.000 0.236 50 S C -0.124 174.521 174.600 0.076 0.000 1.368 50 S CA -0.417 57.718 58.200 -0.107 0.000 1.154 50 S CB 0.029 63.199 63.200 -0.050 0.000 1.037 50 S HN 0.596 nan 8.310 nan 0.000 0.481 51 Y N 2.047 122.329 120.300 -0.029 0.000 2.507 51 Y HA 0.175 4.760 4.550 0.058 0.000 0.254 51 Y C 1.644 177.539 175.900 -0.009 0.000 1.171 51 Y CA -1.150 56.934 58.100 -0.026 0.000 1.238 51 Y CB -0.145 38.295 38.460 -0.033 0.000 1.148 51 Y HN 0.590 nan 8.280 nan 0.000 0.525 52 D N -0.247 120.229 120.400 0.125 0.000 2.149 52 D HA -0.199 4.473 4.640 0.053 0.000 0.198 52 D C 0.829 177.170 176.300 0.069 0.000 0.990 52 D CA 1.177 55.221 54.000 0.073 0.000 0.839 52 D CB -0.200 40.624 40.800 0.039 0.000 0.948 52 D HN 0.336 nan 8.370 nan 0.000 0.460 53 Q N 0.381 120.226 119.800 0.075 0.000 2.201 53 Q HA 0.421 4.793 4.340 0.053 0.000 0.217 53 Q C 0.135 176.189 176.000 0.091 0.000 0.860 53 Q CA -0.276 55.568 55.803 0.068 0.000 0.984 53 Q CB 0.895 29.665 28.738 0.054 0.000 1.095 53 Q HN 0.242 nan 8.270 nan 0.000 0.477 54 A N 1.173 124.058 122.820 0.108 0.000 2.531 54 A HA 0.233 4.585 4.320 0.053 0.000 0.236 54 A C 0.141 177.868 177.584 0.238 0.000 1.062 54 A CA 0.502 52.633 52.037 0.156 0.000 0.760 54 A CB 0.304 19.354 19.000 0.083 0.000 0.995 54 A HN 0.122 nan 8.150 nan 0.000 0.501 55 T N 2.405 117.155 114.554 0.328 0.000 2.991 55 T HA 0.432 4.814 4.350 0.053 0.000 0.347 55 T C 0.215 175.006 174.700 0.152 0.000 1.122 55 T CA -0.055 62.169 62.100 0.207 0.000 1.062 55 T CB 0.370 69.315 68.868 0.127 0.000 1.043 55 T HN 0.941 nan 8.240 nan 0.000 0.491 56 S N 2.875 118.546 115.700 -0.048 0.000 2.603 56 S HA 0.542 5.044 4.470 0.053 0.000 0.268 56 S C 0.804 175.259 174.600 -0.241 0.000 1.317 56 S CA -0.755 57.113 58.200 -0.553 0.000 1.012 56 S CB 0.967 63.852 63.200 -0.526 0.000 0.926 56 S HN 0.569 nan 8.310 nan 0.000 0.539 57 L N -0.019 121.059 121.223 -0.242 0.000 2.641 57 L HA 0.499 4.871 4.340 0.053 0.000 0.207 57 L C 1.054 177.893 176.870 -0.052 0.000 1.049 57 L CA -0.023 54.755 54.840 -0.104 0.000 0.866 57 L CB 0.297 42.311 42.059 -0.075 0.000 1.264 57 L HN 0.745 nan 8.230 nan 0.000 0.483 58 R N -0.164 120.293 120.500 -0.070 0.000 2.690 58 R HA 0.517 4.889 4.340 0.053 0.000 0.269 58 R C -2.107 174.124 176.300 -0.116 0.000 1.037 58 R CA -0.569 55.509 56.100 -0.038 0.000 0.877 58 R CB 2.575 32.839 30.300 -0.059 0.000 1.255 58 R HN -0.019 nan 8.270 nan 0.000 0.467 59 I N 3.530 124.002 120.570 -0.164 0.000 2.465 59 I HA 0.471 4.673 4.170 0.053 0.000 0.291 59 I C -1.725 174.279 176.117 -0.187 0.000 1.014 59 I CA -1.100 60.023 61.300 -0.296 0.000 1.093 59 I CB 1.722 39.341 38.000 -0.635 0.000 1.267 59 I HN 0.565 nan 8.210 nan 0.000 0.431 60 L N 8.145 129.290 121.223 -0.131 0.000 2.409 60 L HA 0.509 4.881 4.340 0.053 0.000 0.272 60 L C -0.999 175.846 176.870 -0.041 0.000 0.980 60 L CA -0.291 54.498 54.840 -0.086 0.000 0.826 60 L CB 1.603 43.615 42.059 -0.079 0.000 1.268 60 L HN 0.581 nan 8.230 nan 0.000 0.407 61 N N 3.065 121.739 118.700 -0.042 0.000 2.401 61 N HA 0.094 4.865 4.740 0.053 0.000 0.255 61 N C -0.062 175.420 175.510 -0.047 0.000 1.110 61 N CA -0.066 52.977 53.050 -0.012 0.000 0.949 61 N CB 0.602 39.081 38.487 -0.014 0.000 1.110 61 N HN 0.778 nan 8.380 nan 0.000 0.490 62 N N 3.079 121.715 118.700 -0.107 0.000 2.268 62 N HA 0.138 4.910 4.740 0.053 0.000 0.204 62 N C 1.005 176.448 175.510 -0.111 0.000 1.124 62 N CA 0.280 53.247 53.050 -0.139 0.000 0.838 62 N CB -0.017 38.338 38.487 -0.219 0.000 0.994 62 N HN 0.624 nan 8.380 nan 0.000 0.489 63 G N 0.408 109.185 108.800 -0.037 0.000 2.176 63 G HA2 -0.364 3.628 3.960 0.053 0.000 0.253 63 G HA3 -0.364 3.628 3.960 0.053 0.000 0.253 63 G C 0.590 175.622 174.900 0.220 0.000 0.979 63 G CA 0.854 45.998 45.100 0.074 0.000 0.641 63 G HN 0.791 nan 8.290 nan 0.000 0.530 64 H N -2.266 116.898 119.070 0.157 0.000 3.583 64 H HA 0.784 5.374 4.556 0.056 0.000 0.251 64 H C 0.883 176.349 175.328 0.230 0.000 1.060 64 H CA 0.966 57.198 56.048 0.307 0.000 1.159 64 H CB 0.004 29.866 29.762 0.166 0.000 1.496 64 H HN 1.260 nan 8.280 nan 0.000 0.540 65 A N 0.446 123.174 122.820 -0.153 0.000 2.594 65 A HA 0.579 4.930 4.320 0.053 0.000 0.307 65 A C -1.789 175.790 177.584 -0.008 0.000 1.203 65 A CA -0.558 51.434 52.037 -0.076 0.000 0.644 65 A CB 0.554 19.477 19.000 -0.129 0.000 1.349 65 A HN 0.395 nan 8.150 nan 0.000 0.510 66 F N -0.081 119.902 119.950 0.054 0.000 2.532 66 F HA 0.806 5.368 4.527 0.059 0.000 0.321 66 F C -0.748 175.019 175.800 -0.055 0.000 1.089 66 F CA -1.332 56.624 58.000 -0.073 0.000 0.926 66 F CB 1.323 40.234 39.000 -0.148 0.000 1.168 66 F HN 0.259 nan 8.300 nan 0.000 0.459 67 N N 2.289 120.992 118.700 0.006 0.000 2.408 67 N HA 0.399 5.171 4.740 0.053 0.000 0.280 67 N C -1.178 174.229 175.510 -0.173 0.000 1.002 67 N CA -0.585 52.417 53.050 -0.081 0.000 0.907 67 N CB 2.308 40.743 38.487 -0.086 0.000 1.161 67 N HN 0.533 nan 8.380 nan 0.000 0.488 68 V N 2.423 122.091 119.914 -0.409 0.000 2.385 68 V HA 0.177 4.329 4.120 0.053 0.000 0.269 68 V C 0.488 176.334 176.094 -0.414 0.000 1.043 68 V CA -0.445 61.495 62.300 -0.600 0.000 0.906 68 V CB 0.372 31.492 31.823 -1.171 0.000 0.995 68 V HN 0.515 nan 8.190 nan 0.000 0.467 69 E N 4.068 124.075 120.200 -0.323 0.000 2.231 69 E HA 0.605 4.987 4.350 0.053 0.000 0.277 69 E C -1.276 175.118 176.600 -0.343 0.000 0.999 69 E CA -0.378 55.916 56.400 -0.177 0.000 0.827 69 E CB 1.710 31.338 29.700 -0.120 0.000 1.101 69 E HN 0.503 nan 8.360 nan 0.000 0.393 70 F N 0.621 120.565 119.950 -0.011 0.000 2.538 70 F HA 0.176 4.737 4.527 0.057 0.000 0.325 70 F C 0.310 176.137 175.800 0.045 0.000 1.066 70 F CA -1.061 56.956 58.000 0.027 0.000 0.946 70 F CB 1.259 40.273 39.000 0.022 0.000 1.199 70 F HN 0.296 nan 8.300 nan 0.000 0.473 71 D N 1.744 122.275 120.400 0.218 0.000 2.338 71 D HA 0.066 4.738 4.640 0.053 0.000 0.255 71 D C -0.029 176.392 176.300 0.202 0.000 1.237 71 D CA -0.033 54.067 54.000 0.167 0.000 0.883 71 D CB 0.418 41.288 40.800 0.117 0.000 1.087 71 D HN 0.545 nan 8.370 nan 0.000 0.485 72 D N 0.966 121.500 120.400 0.223 0.000 2.501 72 D HA -0.060 4.612 4.640 0.053 0.000 0.226 72 D C 0.873 177.345 176.300 0.287 0.000 1.198 72 D CA -0.190 53.970 54.000 0.268 0.000 0.830 72 D CB -0.381 40.695 40.800 0.459 0.000 1.014 72 D HN 0.197 nan 8.370 nan 0.000 0.496 73 S N -1.130 114.688 115.700 0.198 0.000 2.607 73 S HA 0.033 4.535 4.470 0.053 0.000 0.224 73 S C 0.675 175.351 174.600 0.127 0.000 0.969 73 S CA 0.080 58.379 58.200 0.166 0.000 0.927 73 S CB -0.066 63.202 63.200 0.113 0.000 0.772 73 S HN 0.321 nan 8.310 nan 0.000 0.533 74 Q N -0.559 119.302 119.800 0.101 0.000 2.687 74 Q HA 0.248 4.620 4.340 0.053 0.000 0.295 74 Q C -1.867 174.146 176.000 0.021 0.000 0.920 74 Q CA -0.849 54.987 55.803 0.056 0.000 0.766 74 Q CB 1.037 29.806 28.738 0.052 0.000 1.467 74 Q HN 0.008 nan 8.270 nan 0.000 0.415 75 D N 1.494 121.890 120.400 -0.006 0.000 2.848 75 D HA 0.082 4.754 4.640 0.053 0.000 0.232 75 D C 0.819 177.119 176.300 0.001 0.000 1.107 75 D CA 0.499 54.481 54.000 -0.030 0.000 1.020 75 D CB 0.106 40.884 40.800 -0.037 0.000 1.148 75 D HN 0.543 nan 8.370 nan 0.000 0.453 76 K N -0.128 120.286 120.400 0.024 0.000 2.211 76 K HA 0.430 4.782 4.320 0.053 0.000 0.201 76 K C 0.960 177.597 176.600 0.062 0.000 1.052 76 K CA 0.913 57.229 56.287 0.048 0.000 0.973 76 K CB 0.428 32.971 32.500 0.071 0.000 0.766 76 K HN 0.296 nan 8.250 nan 0.000 0.466 77 A N 0.814 123.667 122.820 0.055 0.000 2.457 77 A HA 0.601 4.953 4.320 0.053 0.000 0.283 77 A C -0.486 177.193 177.584 0.157 0.000 1.166 77 A CA -0.138 51.970 52.037 0.118 0.000 0.740 77 A CB 0.872 19.821 19.000 -0.085 0.000 1.181 77 A HN 0.924 nan 8.150 nan 0.000 0.446 78 V N 0.285 120.308 119.914 0.181 0.000 3.040 78 V HA 0.901 5.053 4.120 0.053 0.000 0.312 78 V C -1.084 175.023 176.094 0.022 0.000 1.115 78 V CA -1.038 61.324 62.300 0.103 0.000 0.998 78 V CB 1.745 33.569 31.823 0.001 0.000 1.042 78 V HN 0.906 nan 8.190 nan 0.000 0.433 79 L N 2.812 123.983 121.223 -0.086 0.000 2.322 79 L HA 0.811 5.183 4.340 0.053 0.000 0.281 79 L C -0.235 176.529 176.870 -0.176 0.000 1.014 79 L CA 0.132 54.799 54.840 -0.288 0.000 0.815 79 L CB 1.261 42.894 42.059 -0.710 0.000 1.247 79 L HN 0.959 nan 8.230 nan 0.000 0.421 80 K N 2.903 123.197 120.400 -0.176 0.000 2.469 80 K HA 0.880 5.232 4.320 0.053 0.000 0.268 80 K C -0.314 176.203 176.600 -0.138 0.000 1.027 80 K CA -0.669 55.553 56.287 -0.108 0.000 0.893 80 K CB 1.690 34.153 32.500 -0.063 0.000 1.460 80 K HN 0.856 nan 8.250 nan 0.000 0.449 81 G N -0.068 108.677 108.800 -0.092 0.000 2.642 81 G HA2 0.086 4.078 3.960 0.053 0.000 0.231 81 G HA3 0.086 4.078 3.960 0.053 0.000 0.231 81 G C 0.498 175.337 174.900 -0.101 0.000 1.338 81 G CA 0.049 45.102 45.100 -0.077 0.000 0.883 81 G HN 1.316 nan 8.290 nan 0.000 0.570 82 G N -0.599 108.178 108.800 -0.039 0.000 2.622 82 G HA2 -0.103 3.889 3.960 0.053 0.000 0.307 82 G HA3 -0.103 3.889 3.960 0.053 0.000 0.307 82 G C -0.234 174.676 174.900 0.018 0.000 1.226 82 G CA 1.860 46.976 45.100 0.026 0.000 0.997 82 G HN 1.574 nan 8.290 nan 0.000 0.551 83 P HA 0.217 nan 4.420 nan 0.000 0.245 83 P C 0.756 178.028 177.300 -0.046 0.000 1.206 83 P CA 0.451 63.547 63.100 -0.007 0.000 0.781 83 P CB 0.035 31.737 31.700 0.003 0.000 0.994 84 L N 0.626 121.789 121.223 -0.099 0.000 2.350 84 L HA 0.324 4.696 4.340 0.053 0.000 0.275 84 L C 0.264 177.150 176.870 0.026 0.000 1.099 84 L CA -0.450 54.343 54.840 -0.078 0.000 0.808 84 L CB 0.406 42.331 42.059 -0.223 0.000 1.149 84 L HN -0.261 nan 8.230 nan 0.000 0.442 85 D N 2.339 122.800 120.400 0.102 0.000 2.280 85 D HA 0.543 5.215 4.640 0.053 0.000 0.236 85 D C 0.538 176.896 176.300 0.097 0.000 1.082 85 D CA 0.515 54.560 54.000 0.074 0.000 0.834 85 D CB 1.776 42.606 40.800 0.051 0.000 1.100 85 D HN 0.771 nan 8.370 nan 0.000 0.486 86 G N 2.338 111.159 108.800 0.036 0.000 2.568 86 G HA2 -0.161 3.831 3.960 0.053 0.000 0.222 86 G HA3 -0.161 3.831 3.960 0.053 0.000 0.222 86 G C -0.568 174.349 174.900 0.028 0.000 1.321 86 G CA -0.610 44.479 45.100 -0.019 0.000 0.893 86 G HN 0.508 nan 8.290 nan 0.000 0.569 87 T N 0.677 115.186 114.554 -0.077 0.000 2.824 87 T HA 0.633 5.015 4.350 0.053 0.000 0.282 87 T C -1.353 173.243 174.700 -0.173 0.000 0.993 87 T CA -0.105 61.958 62.100 -0.061 0.000 0.967 87 T CB 1.382 70.183 68.868 -0.112 0.000 0.960 87 T HN 0.539 nan 8.240 nan 0.000 0.441 88 Y N 1.533 121.727 120.300 -0.177 0.000 2.341 88 Y HA 0.529 5.110 4.550 0.052 0.000 0.338 88 Y C 0.518 176.308 175.900 -0.184 0.000 0.965 88 Y CA -1.157 56.834 58.100 -0.180 0.000 1.108 88 Y CB 1.370 39.757 38.460 -0.122 0.000 1.180 88 Y HN 0.405 nan 8.280 nan 0.000 0.458 89 R N 2.812 123.127 120.500 -0.307 0.000 2.297 89 R HA 0.432 4.804 4.340 0.053 0.000 0.308 89 R C -0.941 175.271 176.300 -0.146 0.000 1.029 89 R CA -1.005 54.891 56.100 -0.340 0.000 0.929 89 R CB 0.709 30.522 30.300 -0.811 0.000 1.046 89 R HN 0.691 nan 8.270 nan 0.000 0.461 90 L N 5.535 126.745 121.223 -0.022 0.000 2.462 90 L HA 0.078 4.450 4.340 0.053 0.000 0.272 90 L C 0.451 177.279 176.870 -0.071 0.000 1.166 90 L CA 0.902 55.600 54.840 -0.237 0.000 0.880 90 L CB 0.650 42.439 42.059 -0.450 0.000 1.142 90 L HN 0.848 nan 8.230 nan 0.000 0.473 91 I N 2.471 123.067 120.570 0.043 0.000 3.718 91 I HA 0.171 4.373 4.170 0.053 0.000 0.297 91 I C -0.255 175.978 176.117 0.193 0.000 1.220 91 I CA 0.030 61.456 61.300 0.210 0.000 1.381 91 I CB 0.290 38.478 38.000 0.314 0.000 1.238 91 I HN 0.892 nan 8.210 nan 0.000 0.448 92 Q N 0.336 120.215 119.800 0.133 0.000 2.633 92 Q HA 0.395 4.767 4.340 0.053 0.000 0.289 92 Q C -1.238 174.871 176.000 0.181 0.000 0.940 92 Q CA -0.830 55.083 55.803 0.183 0.000 0.785 92 Q CB 1.383 30.163 28.738 0.070 0.000 1.467 92 Q HN 0.154 nan 8.270 nan 0.000 0.401 93 F N -1.359 118.695 119.950 0.173 0.000 2.611 93 F HA 0.927 5.468 4.527 0.022 0.000 0.324 93 F C -0.638 175.165 175.800 0.004 0.000 1.061 93 F CA -0.660 57.343 58.000 0.004 0.000 0.954 93 F CB 1.891 40.841 39.000 -0.083 0.000 1.301 93 F HN 0.872 nan 8.300 nan 0.000 0.482 94 H N -1.001 118.121 119.070 0.087 0.000 2.948 94 H HA 0.605 5.191 4.556 0.051 0.000 0.315 94 H C -2.322 172.845 175.328 -0.269 0.000 1.360 94 H CA -1.198 54.763 56.048 -0.145 0.000 1.125 94 H CB 1.594 31.278 29.762 -0.129 0.000 1.844 94 H HN 0.656 nan 8.280 nan 0.000 0.529 95 F N -0.093 119.819 119.950 -0.062 0.000 2.611 95 F HA 0.480 5.031 4.527 0.039 0.000 0.324 95 F C 0.216 176.085 175.800 0.115 0.000 1.061 95 F CA -0.689 57.383 58.000 0.120 0.000 0.954 95 F CB 1.825 41.038 39.000 0.355 0.000 1.301 95 F HN 0.413 nan 8.300 nan 0.000 0.482 96 H N 0.123 119.528 119.070 0.558 0.000 2.538 96 H HA 0.411 5.001 4.556 0.056 0.000 0.353 96 H C -1.420 174.244 175.328 0.560 0.000 1.109 96 H CA -0.913 55.370 56.048 0.391 0.000 1.192 96 H CB 2.138 32.081 29.762 0.301 0.000 1.555 96 H HN 0.834 nan 8.280 nan 0.000 0.518 97 W N 1.286 122.829 121.300 0.404 0.000 2.988 97 W HA 0.660 5.359 4.660 0.064 0.000 0.355 97 W C -0.884 175.828 176.519 0.323 0.000 1.233 97 W CA -1.351 56.179 57.345 0.308 0.000 1.176 97 W CB 0.513 30.157 29.460 0.307 0.000 1.477 97 W HN 0.699 nan 8.180 nan 0.000 0.582 98 G N -0.206 108.867 108.800 0.455 0.000 2.601 98 G HA2 0.425 4.417 3.960 0.053 0.000 0.317 98 G HA3 0.425 4.417 3.960 0.053 0.000 0.317 98 G C 0.274 175.395 174.900 0.368 0.000 1.246 98 G CA -0.402 44.916 45.100 0.363 0.000 1.012 98 G HN 0.939 nan 8.290 nan 0.000 0.494 99 S N -1.417 114.457 115.700 0.290 0.000 2.501 99 S HA 0.259 4.761 4.470 0.053 0.000 0.220 99 S C 0.629 175.330 174.600 0.168 0.000 0.997 99 S CA 0.141 58.475 58.200 0.225 0.000 0.919 99 S CB -0.310 63.003 63.200 0.189 0.000 0.778 99 S HN 0.317 nan 8.310 nan 0.000 0.523 100 L N 0.801 122.114 121.223 0.151 0.000 2.393 100 L HA 0.514 4.886 4.340 0.053 0.000 0.260 100 L C -0.144 176.769 176.870 0.072 0.000 1.002 100 L CA -0.890 54.008 54.840 0.096 0.000 0.818 100 L CB 1.558 43.665 42.059 0.080 0.000 1.369 100 L HN -0.211 nan 8.230 nan 0.000 0.412 101 D N 1.353 121.777 120.400 0.041 0.000 2.310 101 D HA -0.077 4.595 4.640 0.053 0.000 0.212 101 D C 1.731 178.029 176.300 -0.003 0.000 0.965 101 D CA 1.235 55.249 54.000 0.023 0.000 0.879 101 D CB 0.114 40.918 40.800 0.007 0.000 0.921 101 D HN 0.828 nan 8.370 nan 0.000 0.510 102 G N -0.016 108.775 108.800 -0.015 0.000 3.026 102 G HA2 -0.012 3.980 3.960 0.053 0.000 0.208 102 G HA3 -0.012 3.980 3.960 0.053 0.000 0.208 102 G C 0.445 175.287 174.900 -0.096 0.000 1.169 102 G CA -0.020 45.046 45.100 -0.055 0.000 0.788 102 G HN 0.357 nan 8.290 nan 0.000 0.533 103 Q N -3.364 116.378 119.800 -0.096 0.000 2.534 103 Q HA 0.600 4.972 4.340 0.053 0.000 0.290 103 Q C 0.089 175.925 176.000 -0.274 0.000 0.991 103 Q CA -0.509 55.139 55.803 -0.258 0.000 0.783 103 Q CB 1.487 30.128 28.738 -0.162 0.000 1.470 103 Q HN 0.378 nan 8.270 nan 0.000 0.406 104 G N 0.577 108.937 108.800 -0.732 0.000 3.345 104 G HA2 -0.165 3.827 3.960 0.053 0.000 0.199 104 G HA3 -0.165 3.827 3.960 0.053 0.000 0.199 104 G C 0.072 174.789 174.900 -0.304 0.000 1.057 104 G CA 0.086 44.918 45.100 -0.446 0.000 0.865 104 G HN 1.137 nan 8.290 nan 0.000 0.449 105 S N 0.518 116.101 115.700 -0.196 0.000 2.603 105 S HA 0.616 5.118 4.470 0.053 0.000 0.268 105 S C 0.825 175.424 174.600 -0.000 0.000 1.317 105 S CA 0.601 58.860 58.200 0.098 0.000 1.012 105 S CB 2.110 65.527 63.200 0.361 0.000 0.926 105 S HN 0.388 nan 8.310 nan 0.000 0.539 106 E N 0.661 120.967 120.200 0.177 0.000 2.057 106 E HA 0.041 4.422 4.350 0.053 0.000 0.191 106 E C -0.118 176.479 176.600 -0.005 0.000 0.959 106 E CA 0.367 56.826 56.400 0.097 0.000 0.828 106 E CB -0.292 29.418 29.700 0.016 0.000 0.800 106 E HN 0.777 nan 8.360 nan 0.000 0.460 107 H N 0.878 120.055 119.070 0.179 0.000 2.852 107 H HA 0.078 4.665 4.556 0.052 0.000 0.362 107 H C 0.124 175.606 175.328 0.257 0.000 1.122 107 H CA 0.640 56.806 56.048 0.197 0.000 1.419 107 H CB 0.669 30.590 29.762 0.266 0.000 1.401 107 H HN 0.079 nan 8.280 nan 0.000 0.609 108 T N -1.110 113.559 114.554 0.192 0.000 2.916 108 T HA 0.630 5.011 4.350 0.053 0.000 0.292 108 T C -0.827 173.844 174.700 -0.048 0.000 1.055 108 T CA -1.040 61.068 62.100 0.014 0.000 1.009 108 T CB 1.317 70.149 68.868 -0.060 0.000 1.118 108 T HN 0.282 nan 8.240 nan 0.000 0.497 109 V N 2.294 122.124 119.914 -0.139 0.000 2.376 109 V HA 0.352 4.504 4.120 0.053 0.000 0.287 109 V C -0.590 175.423 176.094 -0.136 0.000 1.015 109 V CA -0.689 61.509 62.300 -0.170 0.000 0.834 109 V CB 0.834 32.597 31.823 -0.101 0.000 1.001 109 V HN 1.114 nan 8.190 nan 0.000 0.428 110 D N 4.851 125.177 120.400 -0.123 0.000 2.708 110 D HA -0.182 4.490 4.640 0.053 0.000 0.236 110 D C 1.058 177.312 176.300 -0.077 0.000 1.146 110 D CA 0.955 54.915 54.000 -0.066 0.000 0.662 110 D CB -0.448 40.346 40.800 -0.011 0.000 1.059 110 D HN 0.827 nan 8.370 nan 0.000 0.428 111 K N -2.759 117.585 120.400 -0.092 0.000 3.529 111 K HA -0.269 4.083 4.320 0.053 0.000 0.313 111 K C 0.578 177.100 176.600 -0.131 0.000 1.316 111 K CA 1.311 57.542 56.287 -0.092 0.000 0.988 111 K CB -1.412 31.047 32.500 -0.068 0.000 1.252 111 K HN 0.595 nan 8.250 nan 0.000 0.438 112 K N 2.468 122.762 120.400 -0.177 0.000 2.379 112 K HA 0.097 4.449 4.320 0.053 0.000 0.284 112 K C -0.404 175.998 176.600 -0.330 0.000 1.044 112 K CA 0.200 56.321 56.287 -0.277 0.000 0.974 112 K CB 0.470 32.747 32.500 -0.372 0.000 0.962 112 K HN -0.008 nan 8.250 nan 0.000 0.474 113 K N 3.646 123.851 120.400 -0.325 0.000 2.183 113 K HA 0.169 4.521 4.320 0.053 0.000 0.274 113 K C -0.839 175.542 176.600 -0.365 0.000 1.009 113 K CA -0.542 55.564 56.287 -0.301 0.000 0.888 113 K CB 0.813 33.132 32.500 -0.302 0.000 1.078 113 K HN 0.386 nan 8.250 nan 0.000 0.459 114 Y N 0.047 120.223 120.300 -0.206 0.000 2.408 114 Y HA 0.178 4.761 4.550 0.055 0.000 0.324 114 Y C 1.462 177.328 175.900 -0.057 0.000 1.302 114 Y CA -0.183 57.851 58.100 -0.110 0.000 1.384 114 Y CB 0.920 39.353 38.460 -0.045 0.000 1.367 114 Y HN 0.716 nan 8.280 nan 0.000 0.525 115 A N 0.611 123.539 122.820 0.180 0.000 2.015 115 A HA 0.384 4.736 4.320 0.053 0.000 0.219 115 A C 0.759 178.451 177.584 0.181 0.000 1.163 115 A CA 1.537 53.643 52.037 0.114 0.000 0.646 115 A CB -0.546 18.505 19.000 0.084 0.000 0.806 115 A HN 0.754 nan 8.150 nan 0.000 0.448 116 A N -1.720 121.257 122.820 0.262 0.000 2.540 116 A HA 0.659 5.011 4.320 0.053 0.000 0.291 116 A C -1.075 176.748 177.584 0.398 0.000 1.083 116 A CA -0.204 52.051 52.037 0.363 0.000 0.650 116 A CB 0.676 19.906 19.000 0.384 0.000 1.292 116 A HN 0.220 nan 8.150 nan 0.000 0.435 117 E N 0.010 120.470 120.200 0.434 0.000 2.291 117 E HA 0.491 4.873 4.350 0.053 0.000 0.276 117 E C -2.030 174.683 176.600 0.188 0.000 0.896 117 E CA -0.649 55.926 56.400 0.292 0.000 0.774 117 E CB 1.724 31.580 29.700 0.261 0.000 1.227 117 E HN 0.790 nan 8.360 nan 0.000 0.413 118 L N 4.677 125.938 121.223 0.063 0.000 2.292 118 L HA 0.405 4.777 4.340 0.053 0.000 0.284 118 L C -1.394 175.407 176.870 -0.115 0.000 1.065 118 L CA -0.011 54.670 54.840 -0.265 0.000 0.806 118 L CB 0.848 42.733 42.059 -0.290 0.000 1.175 118 L HN 0.619 nan 8.230 nan 0.000 0.431 119 H N 5.661 124.580 119.070 -0.250 0.000 2.638 119 H HA 0.446 5.034 4.556 0.053 0.000 0.317 119 H C -1.003 174.211 175.328 -0.190 0.000 1.006 119 H CA -0.847 55.105 56.048 -0.159 0.000 1.222 119 H CB 1.281 30.930 29.762 -0.188 0.000 1.419 119 H HN 0.497 nan 8.280 nan 0.000 0.489 120 L N 4.694 125.958 121.223 0.068 0.000 2.262 120 L HA 0.256 4.628 4.340 0.053 0.000 0.288 120 L C -0.428 176.408 176.870 -0.057 0.000 1.035 120 L CA -0.669 54.186 54.840 0.025 0.000 0.820 120 L CB 1.110 43.228 42.059 0.099 0.000 1.204 120 L HN 0.367 nan 8.230 nan 0.000 0.424 121 V N 2.978 122.822 119.914 -0.117 0.000 2.407 121 V HA 0.365 4.517 4.120 0.053 0.000 0.278 121 V C -0.522 175.488 176.094 -0.140 0.000 1.037 121 V CA -0.614 61.683 62.300 -0.005 0.000 0.900 121 V CB 0.872 32.803 31.823 0.182 0.000 0.983 121 V HN 0.636 nan 8.190 nan 0.000 0.459 122 H N 3.488 122.661 119.070 0.172 0.000 2.717 122 H HA 0.630 5.219 4.556 0.055 0.000 0.366 122 H C -0.780 174.774 175.328 0.376 0.000 1.132 122 H CA -0.702 55.465 56.048 0.199 0.000 1.180 122 H CB 1.528 31.354 29.762 0.105 0.000 1.678 122 H HN 0.777 nan 8.280 nan 0.000 0.537 123 W N 1.224 122.748 121.300 0.375 0.000 2.689 123 W HA 0.445 5.135 4.660 0.050 0.000 0.340 123 W C -0.687 175.859 176.519 0.046 0.000 1.060 123 W CA -0.914 56.588 57.345 0.261 0.000 1.218 123 W CB 0.960 30.575 29.460 0.259 0.000 1.410 123 W HN 0.457 nan 8.180 nan 0.000 0.528 124 N N 2.896 121.599 118.700 0.005 0.000 2.431 124 N HA 0.029 4.801 4.740 0.053 0.000 0.265 124 N C 0.519 175.927 175.510 -0.171 0.000 1.184 124 N CA 0.427 53.116 53.050 -0.602 0.000 0.943 124 N CB 0.894 39.032 38.487 -0.582 0.000 1.080 124 N HN 0.526 nan 8.380 nan 0.000 0.477 128 Y N 1.613 121.958 120.300 0.074 0.000 2.458 128 Y HA 0.362 4.944 4.550 0.052 0.000 0.256 128 Y C 1.770 177.721 175.900 0.084 0.000 1.159 128 Y CA 0.550 58.687 58.100 0.061 0.000 1.261 128 Y CB 1.147 39.623 38.460 0.027 0.000 1.119 128 Y HN 0.469 nan 8.280 nan 0.000 0.524 129 G N 0.638 109.620 108.800 0.302 0.000 2.498 129 G HA2 -0.335 3.657 3.960 0.053 0.000 0.229 129 G HA3 -0.335 3.657 3.960 0.053 0.000 0.229 129 G C -0.072 174.871 174.900 0.072 0.000 1.156 129 G CA 0.599 45.834 45.100 0.226 0.000 0.680 129 G HN 0.501 nan 8.290 nan 0.000 0.512 130 D N -1.776 118.477 120.400 -0.245 0.000 2.583 130 D HA 0.582 5.254 4.640 0.053 0.000 0.248 130 D C 0.572 176.377 176.300 -0.825 0.000 1.209 130 D CA -0.364 53.185 54.000 -0.752 0.000 0.848 130 D CB 0.090 40.688 40.800 -0.337 0.000 1.431 130 D HN 0.251 nan 8.370 nan 0.000 0.436 131 F N 0.968 120.210 119.950 -1.180 0.000 2.126 131 F HA 0.060 4.622 4.527 0.057 0.000 0.299 131 F C 2.143 177.756 175.800 -0.312 0.000 1.096 131 F CA 2.437 60.002 58.000 -0.724 0.000 1.255 131 F CB -0.356 38.286 39.000 -0.597 0.000 0.997 131 F HN 0.519 nan 8.300 nan 0.000 0.479 132 G N 0.278 108.992 108.800 -0.144 0.000 2.422 132 G HA2 -0.219 3.773 3.960 0.053 0.000 0.218 132 G HA3 -0.219 3.773 3.960 0.053 0.000 0.218 132 G C 1.764 176.545 174.900 -0.198 0.000 1.146 132 G CA 0.609 45.632 45.100 -0.129 0.000 0.769 132 G HN 0.215 nan 8.290 nan 0.000 0.547 133 K N 0.688 120.976 120.400 -0.186 0.000 2.103 133 K HA 0.136 4.488 4.320 0.053 0.000 0.204 133 K C 2.890 179.339 176.600 -0.251 0.000 1.052 133 K CA 0.936 57.124 56.287 -0.166 0.000 0.945 133 K CB -0.383 32.071 32.500 -0.076 0.000 0.722 133 K HN 0.257 nan 8.250 nan 0.000 0.443 134 A N 1.559 124.237 122.820 -0.236 0.000 1.933 134 A HA -0.121 4.231 4.320 0.053 0.000 0.218 134 A C 2.219 179.605 177.584 -0.330 0.000 1.175 134 A CA 1.758 53.667 52.037 -0.214 0.000 0.628 134 A CB -0.703 18.307 19.000 0.017 0.000 0.814 134 A HN 0.174 nan 8.150 nan 0.000 0.444 135 V N -2.551 117.103 119.914 -0.434 0.000 3.305 135 V HA -0.108 4.044 4.120 0.053 0.000 0.269 135 V C 1.348 177.295 176.094 -0.244 0.000 1.157 135 V CA 1.636 63.712 62.300 -0.374 0.000 1.157 135 V CB -1.049 30.492 31.823 -0.471 0.000 0.772 135 V HN 0.639 nan 8.190 nan 0.000 0.498 136 Q N 0.294 119.941 119.800 -0.254 0.000 2.246 136 Q HA 0.267 4.639 4.340 0.053 0.000 0.202 136 Q C -0.217 175.643 176.000 -0.233 0.000 0.883 136 Q CA 0.014 55.697 55.803 -0.200 0.000 0.952 136 Q CB 0.320 28.955 28.738 -0.172 0.000 1.078 136 Q HN 0.633 nan 8.270 nan 0.000 0.493 137 Q N 0.331 119.952 119.800 -0.299 0.000 2.365 137 Q HA 0.230 4.602 4.340 0.053 0.000 0.269 137 Q C -2.040 173.874 176.000 -0.143 0.000 1.061 137 Q CA -2.287 53.325 55.803 -0.319 0.000 0.816 137 Q CB 1.560 29.859 28.738 -0.732 0.000 1.325 137 Q HN -0.108 nan 8.270 nan 0.000 0.446 138 P HA -0.115 nan 4.420 nan 0.000 0.223 138 P C 0.052 177.380 177.300 0.046 0.000 1.151 138 P CA 1.172 64.273 63.100 0.001 0.000 0.787 138 P CB 0.387 32.099 31.700 0.020 0.000 0.788 139 D N -1.303 119.156 120.400 0.098 0.000 2.772 139 D HA 0.160 4.832 4.640 0.053 0.000 0.272 139 D C 1.493 177.976 176.300 0.306 0.000 1.314 139 D CA -0.587 53.532 54.000 0.198 0.000 0.835 139 D CB -0.867 40.070 40.800 0.228 0.000 1.080 139 D HN 0.005 nan 8.370 nan 0.000 0.482 140 G N 0.086 108.988 108.800 0.171 0.000 2.430 140 G HA2 0.155 4.147 3.960 0.053 0.000 0.216 140 G HA3 0.155 4.147 3.960 0.053 0.000 0.216 140 G C 0.601 175.672 174.900 0.286 0.000 1.146 140 G CA 0.224 45.441 45.100 0.193 0.000 0.793 140 G HN 0.291 nan 8.290 nan 0.000 0.537 141 L N -0.296 121.074 121.223 0.246 0.000 2.333 141 L HA 0.755 5.127 4.340 0.053 0.000 0.263 141 L C -0.660 176.284 176.870 0.123 0.000 1.014 141 L CA -1.190 53.807 54.840 0.262 0.000 0.820 141 L CB 2.466 44.573 42.059 0.081 0.000 1.352 141 L HN 0.019 nan 8.230 nan 0.000 0.421 142 A N 1.738 124.568 122.820 0.017 0.000 2.353 142 A HA 0.743 5.095 4.320 0.053 0.000 0.299 142 A C -1.108 176.351 177.584 -0.208 0.000 1.089 142 A CA -0.444 51.383 52.037 -0.350 0.000 0.736 142 A CB 1.525 20.050 19.000 -0.792 0.000 1.195 142 A HN 0.335 nan 8.150 nan 0.000 0.447 143 V N 3.396 123.019 119.914 -0.486 0.000 2.384 143 V HA 0.359 4.511 4.120 0.053 0.000 0.287 143 V C -0.482 175.426 176.094 -0.309 0.000 1.020 143 V CA -0.526 61.488 62.300 -0.476 0.000 0.850 143 V CB 1.352 32.508 31.823 -1.111 0.000 0.987 143 V HN 0.808 nan 8.190 nan 0.000 0.436 144 L N 5.332 126.535 121.223 -0.034 0.000 2.283 144 L HA 0.751 5.123 4.340 0.053 0.000 0.287 144 L C 0.615 177.559 176.870 0.124 0.000 1.073 144 L CA 0.443 55.295 54.840 0.020 0.000 0.822 144 L CB 0.627 42.720 42.059 0.056 0.000 1.186 144 L HN 0.709 nan 8.230 nan 0.000 0.436 145 G N 6.459 115.364 108.800 0.175 0.000 2.343 145 G HA2 0.640 4.632 3.960 0.053 0.000 0.319 145 G HA3 0.640 4.632 3.960 0.053 0.000 0.319 145 G C -0.910 173.958 174.900 -0.054 0.000 1.126 145 G CA -0.443 44.796 45.100 0.231 0.000 0.889 145 G HN 0.592 nan 8.290 nan 0.000 0.457 146 I N 1.680 122.194 120.570 -0.093 0.000 2.499 146 I HA 0.291 4.493 4.170 0.053 0.000 0.288 146 I C -0.840 175.179 176.117 -0.163 0.000 1.048 146 I CA -0.672 60.534 61.300 -0.157 0.000 1.062 146 I CB 2.107 40.085 38.000 -0.037 0.000 1.238 146 I HN 0.247 nan 8.210 nan 0.000 0.426 147 F N 5.848 125.762 119.950 -0.059 0.000 2.418 147 F HA 0.356 4.915 4.527 0.053 0.000 0.341 147 F C 0.000 175.728 175.800 -0.121 0.000 1.120 147 F CA -0.335 57.536 58.000 -0.214 0.000 1.232 147 F CB 0.525 39.007 39.000 -0.862 0.000 1.175 147 F HN 0.151 nan 8.300 nan 0.000 0.569 148 L N 3.393 124.739 121.223 0.205 0.000 2.322 148 L HA 0.449 4.821 4.340 0.053 0.000 0.281 148 L C -0.264 176.735 176.870 0.215 0.000 1.014 148 L CA -0.734 54.210 54.840 0.174 0.000 0.815 148 L CB 1.617 43.778 42.059 0.169 0.000 1.247 148 L HN 0.599 nan 8.230 nan 0.000 0.421 149 K N 1.790 122.299 120.400 0.182 0.000 2.281 149 K HA 0.806 5.158 4.320 0.053 0.000 0.242 149 K C -1.218 175.429 176.600 0.079 0.000 0.971 149 K CA -0.917 55.481 56.287 0.186 0.000 0.834 149 K CB 2.031 34.671 32.500 0.233 0.000 1.181 149 K HN 0.163 nan 8.250 nan 0.000 0.435 150 V N 1.843 121.787 119.914 0.049 0.000 2.406 150 V HA 0.481 4.633 4.120 0.053 0.000 0.272 150 V C 0.449 176.550 176.094 0.011 0.000 1.043 150 V CA 0.588 62.892 62.300 0.007 0.000 0.915 150 V CB 0.354 32.171 31.823 -0.009 0.000 0.988 150 V HN 1.095 nan 8.190 nan 0.000 0.466 151 G N 3.655 112.457 108.800 0.003 0.000 3.218 151 G HA2 0.283 4.275 3.960 0.053 0.000 0.143 151 G HA3 0.283 4.275 3.960 0.053 0.000 0.143 151 G C -0.018 174.881 174.900 -0.001 0.000 1.220 151 G CA 0.306 45.409 45.100 0.006 0.000 1.382 151 G HN 0.795 nan 8.290 nan 0.000 0.682 152 S N 0.585 116.288 115.700 0.005 0.000 2.579 152 S HA 0.609 5.111 4.470 0.053 0.000 0.275 152 S C 0.596 175.196 174.600 0.001 0.000 1.345 152 S CA 0.457 58.659 58.200 0.003 0.000 1.031 152 S CB 1.186 64.391 63.200 0.008 0.000 0.892 152 S HN 1.742 nan 8.310 nan 0.000 0.529 153 A N 1.409 124.228 122.820 -0.001 0.000 2.445 153 A HA 0.430 4.781 4.320 0.053 0.000 0.242 153 A C 0.318 177.912 177.584 0.015 0.000 1.075 153 A CA -0.392 51.644 52.037 -0.001 0.000 0.777 153 A CB -0.073 18.928 19.000 0.001 0.000 1.013 153 A HN 0.820 nan 8.150 nan 0.000 0.493 154 K N 2.773 123.188 120.400 0.024 0.000 2.292 154 K HA 0.436 4.787 4.320 0.053 0.000 0.270 154 K C -2.270 174.372 176.600 0.069 0.000 1.062 154 K CA -2.073 54.245 56.287 0.051 0.000 0.916 154 K CB 1.018 33.559 32.500 0.069 0.000 1.166 154 K HN 0.294 nan 8.250 nan 0.000 0.458 155 P HA -0.131 nan 4.420 nan 0.000 0.216 155 P C 0.906 178.269 177.300 0.105 0.000 1.153 155 P CA 1.242 64.382 63.100 0.067 0.000 0.858 155 P CB 0.233 31.961 31.700 0.046 0.000 0.789 156 G N -0.725 108.143 108.800 0.114 0.000 2.535 156 G HA2 -0.196 3.796 3.960 0.053 0.000 0.218 156 G HA3 -0.196 3.796 3.960 0.053 0.000 0.218 156 G C 1.276 176.374 174.900 0.331 0.000 1.122 156 G CA 0.204 45.402 45.100 0.162 0.000 0.769 156 G HN 0.236 nan 8.290 nan 0.000 0.549 157 L N -0.296 121.095 121.223 0.280 0.000 2.529 157 L HA 0.307 4.679 4.340 0.053 0.000 0.223 157 L C 2.432 179.467 176.870 0.274 0.000 1.113 157 L CA 0.927 55.965 54.840 0.331 0.000 0.861 157 L CB 0.118 42.309 42.059 0.220 0.000 1.012 157 L HN 0.184 nan 8.230 nan 0.000 0.461 158 Q N 0.067 119.995 119.800 0.213 0.000 2.119 158 Q HA -0.184 4.187 4.340 0.053 0.000 0.201 158 Q C 2.083 178.189 176.000 0.178 0.000 0.972 158 Q CA 1.698 57.590 55.803 0.148 0.000 0.847 158 Q CB -0.042 28.757 28.738 0.101 0.000 0.903 158 Q HN 0.413 nan 8.270 nan 0.000 0.433 159 K N -0.845 119.720 120.400 0.275 0.000 2.147 159 K HA -0.105 4.247 4.320 0.053 0.000 0.205 159 K C 1.916 178.725 176.600 0.348 0.000 1.049 159 K CA 1.332 57.804 56.287 0.308 0.000 0.936 159 K CB -0.052 32.688 32.500 0.399 0.000 0.722 159 K HN 0.105 nan 8.250 nan 0.000 0.446 160 V N 0.859 120.946 119.914 0.289 0.000 2.261 160 V HA -0.228 3.924 4.120 0.053 0.000 0.246 160 V C 2.314 178.318 176.094 -0.150 0.000 1.047 160 V CA 1.487 63.778 62.300 -0.015 0.000 1.015 160 V CB -0.380 31.453 31.823 0.018 0.000 0.642 160 V HN 0.057 nan 8.190 nan 0.000 0.446 161 V N 0.301 120.204 119.914 -0.017 0.000 2.282 161 V HA -0.296 3.856 4.120 0.053 0.000 0.249 161 V C 2.123 178.170 176.094 -0.080 0.000 1.057 161 V CA 2.316 64.590 62.300 -0.044 0.000 1.032 161 V CB -0.677 31.162 31.823 0.027 0.000 0.645 161 V HN 0.579 nan 8.190 nan 0.000 0.447 162 D N -0.949 119.443 120.400 -0.014 0.000 2.363 162 D HA -0.035 4.637 4.640 0.053 0.000 0.220 162 D C 1.726 178.005 176.300 -0.036 0.000 0.994 162 D CA 0.638 54.630 54.000 -0.012 0.000 0.890 162 D CB 0.553 41.372 40.800 0.031 0.000 0.906 162 D HN 0.364 nan 8.370 nan 0.000 0.530 163 V N 0.381 120.247 119.914 -0.081 0.000 3.590 163 V HA 0.033 4.185 4.120 0.053 0.000 0.265 163 V C 2.030 177.981 176.094 -0.238 0.000 1.239 163 V CA 0.286 62.512 62.300 -0.123 0.000 1.117 163 V CB 0.024 31.792 31.823 -0.093 0.000 0.818 163 V HN 0.118 nan 8.190 nan 0.000 0.451 164 L N 0.529 121.567 121.223 -0.308 0.000 2.191 164 L HA -0.102 4.270 4.340 0.053 0.000 0.212 164 L C 2.591 179.332 176.870 -0.215 0.000 1.103 164 L CA 1.933 56.555 54.840 -0.364 0.000 0.769 164 L CB -1.160 40.645 42.059 -0.422 0.000 0.908 164 L HN 0.557 nan 8.230 nan 0.000 0.438 165 D N -0.272 120.040 120.400 -0.146 0.000 2.263 165 D HA -0.161 4.511 4.640 0.053 0.000 0.208 165 D C 2.174 178.421 176.300 -0.087 0.000 0.971 165 D CA 1.341 55.283 54.000 -0.096 0.000 0.867 165 D CB -0.299 40.462 40.800 -0.064 0.000 0.929 165 D HN 0.521 nan 8.370 nan 0.000 0.492 166 S N -0.573 115.066 115.700 -0.101 0.000 2.558 166 S HA 0.206 4.708 4.470 0.053 0.000 0.217 166 S C 1.160 175.703 174.600 -0.096 0.000 0.975 166 S CA 0.486 58.637 58.200 -0.082 0.000 0.912 166 S CB -0.580 62.579 63.200 -0.069 0.000 0.776 166 S HN 0.980 nan 8.310 nan 0.000 0.526 167 I N -2.229 118.263 120.570 -0.130 0.000 3.083 167 I HA 0.511 4.713 4.170 0.053 0.000 0.336 167 I C 0.937 176.994 176.117 -0.101 0.000 1.497 167 I CA -0.770 60.456 61.300 -0.123 0.000 0.936 167 I CB 0.514 38.412 38.000 -0.170 0.000 1.671 167 I HN -0.053 nan 8.210 nan 0.000 0.535 168 K N 1.686 122.041 120.400 -0.076 0.000 2.057 168 K HA -0.050 4.301 4.320 0.053 0.000 0.207 168 K C 0.737 177.320 176.600 -0.028 0.000 1.049 168 K CA 1.924 58.178 56.287 -0.054 0.000 0.931 168 K CB 0.092 32.568 32.500 -0.039 0.000 0.714 168 K HN 0.704 nan 8.250 nan 0.000 0.440 169 T N -1.529 113.013 114.554 -0.021 0.000 2.942 169 T HA 0.240 4.622 4.350 0.053 0.000 0.289 169 T C -0.651 174.049 174.700 0.000 0.000 1.044 169 T CA -1.103 60.997 62.100 0.001 0.000 1.023 169 T CB 1.854 70.724 68.868 0.004 0.000 1.123 169 T HN 0.091 nan 8.240 nan 0.000 0.512 170 K N 0.198 120.609 120.400 0.019 0.000 2.491 170 K HA 0.287 4.639 4.320 0.053 0.000 0.279 170 K C 1.410 178.007 176.600 -0.005 0.000 1.026 170 K CA 1.342 57.636 56.287 0.013 0.000 1.070 170 K CB -0.697 31.820 32.500 0.029 0.000 0.887 170 K HN 1.129 nan 8.250 nan 0.000 0.481 171 G N 3.235 112.024 108.800 -0.017 0.000 2.241 171 G HA2 -0.255 3.737 3.960 0.053 0.000 0.244 171 G HA3 -0.255 3.737 3.960 0.053 0.000 0.244 171 G C -0.262 174.620 174.900 -0.029 0.000 0.998 171 G CA 0.052 45.139 45.100 -0.022 0.000 0.621 171 G HN 0.602 nan 8.290 nan 0.000 0.519 172 K N 1.396 121.776 120.400 -0.033 0.000 2.270 172 K HA 0.532 4.884 4.320 0.053 0.000 0.276 172 K C 0.400 176.965 176.600 -0.058 0.000 1.023 172 K CA 0.603 56.865 56.287 -0.043 0.000 0.955 172 K CB 1.248 33.721 32.500 -0.046 0.000 0.975 172 K HN 0.542 nan 8.250 nan 0.000 0.471 173 S N 0.136 115.801 115.700 -0.059 0.000 2.632 173 S HA 0.847 5.348 4.470 0.053 0.000 0.289 173 S C -1.158 173.402 174.600 -0.067 0.000 1.115 173 S CA -1.034 57.123 58.200 -0.072 0.000 0.889 173 S CB 2.158 65.322 63.200 -0.061 0.000 1.116 173 S HN 0.660 nan 8.310 nan 0.000 0.486 174 A N 0.827 123.603 122.820 -0.073 0.000 2.572 174 A HA 0.696 5.047 4.320 0.053 0.000 0.295 174 A C -1.513 176.072 177.584 0.001 0.000 1.072 174 A CA -0.874 51.139 52.037 -0.040 0.000 0.691 174 A CB 0.818 19.787 19.000 -0.052 0.000 1.291 174 A HN 0.772 nan 8.150 nan 0.000 0.404 175 D N 0.344 120.758 120.400 0.023 0.000 2.488 175 D HA 0.308 4.980 4.640 0.053 0.000 0.238 175 D C -0.924 175.465 176.300 0.147 0.000 1.138 175 D CA 1.295 55.322 54.000 0.046 0.000 0.873 175 D CB 0.270 41.081 40.800 0.018 0.000 1.183 175 D HN 0.334 nan 8.370 nan 0.000 0.458 176 F N 1.575 121.466 119.950 -0.098 0.000 2.766 176 F HA 0.101 4.772 4.527 0.240 0.000 0.355 176 F C -0.132 175.618 175.800 -0.083 0.000 1.434 176 F CA -0.550 57.388 58.000 -0.102 0.000 1.139 176 F CB 0.292 39.189 39.000 -0.172 0.000 1.816 176 F HN 0.132 nan 8.300 nan 0.000 0.600 177 T N -1.439 113.018 114.554 -0.161 0.000 2.899 177 T HA 0.269 4.651 4.350 0.053 0.000 0.284 177 T C 0.642 175.232 174.700 -0.183 0.000 1.004 177 T CA -0.400 61.615 62.100 -0.141 0.000 1.043 177 T CB 1.143 69.966 68.868 -0.076 0.000 1.013 177 T HN 0.423 nan 8.240 nan 0.000 0.518 178 N N -0.863 117.781 118.700 -0.093 0.000 2.741 178 N HA -0.181 4.591 4.740 0.053 0.000 0.250 178 N C -0.717 174.753 175.510 -0.066 0.000 1.115 178 N CA 0.410 53.423 53.050 -0.062 0.000 0.724 178 N CB -1.510 36.937 38.487 -0.067 0.000 1.090 178 N HN 0.736 nan 8.380 nan 0.000 0.558 179 F N 2.229 122.054 119.950 -0.209 0.000 2.438 179 F HA 0.245 4.676 4.527 -0.159 0.000 0.356 179 F C 0.564 176.440 175.800 0.126 0.000 1.099 179 F CA -0.620 57.318 58.000 -0.104 0.000 1.185 179 F CB 0.652 39.578 39.000 -0.124 0.000 1.115 179 F HN -0.107 nan 8.300 nan 0.000 0.526 180 D N 8.691 128.594 120.400 -0.827 0.000 2.412 180 D HA 0.281 4.953 4.640 0.053 0.000 0.224 180 D C -1.836 174.144 176.300 -0.532 0.000 1.093 180 D CA -2.527 51.208 54.000 -0.441 0.000 0.850 180 D CB 1.492 42.124 40.800 -0.279 0.000 1.046 180 D HN 0.277 nan 8.370 nan 0.000 0.507 181 P HA -0.035 nan 4.420 nan 0.000 0.233 181 P C 1.091 178.446 177.300 0.090 0.000 1.167 181 P CA 0.280 63.428 63.100 0.080 0.000 0.770 181 P CB 0.432 32.139 31.700 0.012 0.000 0.837 182 R N -0.026 120.536 120.500 0.104 0.000 2.159 182 R HA -0.053 4.318 4.340 0.053 0.000 0.237 182 R C 2.353 178.676 176.300 0.038 0.000 1.131 182 R CA 1.435 57.602 56.100 0.111 0.000 0.982 182 R CB -1.033 29.306 30.300 0.066 0.000 0.868 182 R HN 0.241 nan 8.270 nan 0.000 0.453 183 G N -0.043 108.747 108.800 -0.017 0.000 2.848 183 G HA2 -0.041 3.951 3.960 0.053 0.000 0.208 183 G HA3 -0.041 3.951 3.960 0.053 0.000 0.208 183 G C 1.054 175.996 174.900 0.069 0.000 1.152 183 G CA -0.025 45.078 45.100 0.004 0.000 0.789 183 G HN 0.170 nan 8.290 nan 0.000 0.531 184 L N -0.011 121.262 121.223 0.084 0.000 2.640 184 L HA 0.387 4.759 4.340 0.053 0.000 0.230 184 L C 0.446 177.353 176.870 0.061 0.000 1.123 184 L CA -0.153 54.746 54.840 0.098 0.000 0.900 184 L CB 0.149 42.241 42.059 0.055 0.000 1.146 184 L HN 0.062 nan 8.230 nan 0.000 0.484 185 L N 1.647 122.898 121.223 0.048 0.000 2.350 185 L HA 0.365 4.737 4.340 0.053 0.000 0.275 185 L C -1.862 175.017 176.870 0.014 0.000 1.099 185 L CA -1.799 53.056 54.840 0.024 0.000 0.808 185 L CB 0.584 42.647 42.059 0.006 0.000 1.149 185 L HN -0.148 nan 8.230 nan 0.000 0.442 186 P HA 0.133 nan 4.420 nan 0.000 0.279 186 P C 0.148 177.438 177.300 -0.016 0.000 1.282 186 P CA -0.449 62.650 63.100 -0.002 0.000 0.788 186 P CB 1.091 32.787 31.700 -0.006 0.000 1.139 187 E N -0.587 119.600 120.200 -0.020 0.000 2.058 187 E HA -0.094 4.288 4.350 0.053 0.000 0.194 187 E C 0.808 177.383 176.600 -0.042 0.000 0.997 187 E CA 1.139 57.522 56.400 -0.029 0.000 0.801 187 E CB -0.150 29.532 29.700 -0.029 0.000 0.746 187 E HN 0.355 nan 8.360 nan 0.000 0.450 188 S N -0.613 115.054 115.700 -0.056 0.000 2.578 188 S HA 0.254 4.756 4.470 0.053 0.000 0.283 188 S C 0.372 174.932 174.600 -0.067 0.000 1.195 188 S CA -0.605 57.551 58.200 -0.074 0.000 1.050 188 S CB 0.811 63.943 63.200 -0.114 0.000 1.012 188 S HN 0.179 nan 8.310 nan 0.000 0.511 189 L N 2.440 123.634 121.223 -0.048 0.000 2.769 189 L HA 0.296 4.668 4.340 0.053 0.000 0.240 189 L C -0.202 176.706 176.870 0.064 0.000 1.163 189 L CA -0.334 54.505 54.840 -0.001 0.000 0.962 189 L CB -0.101 41.961 42.059 0.006 0.000 1.258 189 L HN 0.543 nan 8.230 nan 0.000 0.513 190 D N 1.775 122.141 120.400 -0.057 0.000 2.648 190 D HA 0.024 4.696 4.640 0.053 0.000 0.229 190 D C -0.413 175.808 176.300 -0.131 0.000 1.119 190 D CA 1.100 54.995 54.000 -0.175 0.000 0.850 190 D CB 0.260 40.724 40.800 -0.559 0.000 1.169 190 D HN 0.189 nan 8.370 nan 0.000 0.489 191 Y N -0.581 119.674 120.300 -0.075 0.000 2.655 191 Y HA 0.652 5.234 4.550 0.054 0.000 0.336 191 Y C -1.359 174.501 175.900 -0.068 0.000 1.154 191 Y CA -1.509 56.534 58.100 -0.095 0.000 1.055 191 Y CB 1.026 39.483 38.460 -0.006 0.000 1.295 191 Y HN 0.210 nan 8.280 nan 0.000 0.465 192 W N 0.884 122.443 121.300 0.432 0.000 2.627 192 W HA 0.626 5.317 4.660 0.052 0.000 0.339 192 W C -0.727 176.049 176.519 0.429 0.000 1.058 192 W CA -0.753 56.791 57.345 0.331 0.000 1.223 192 W CB 2.297 31.916 29.460 0.264 0.000 1.389 192 W HN 0.715 nan 8.180 nan 0.000 0.541 193 T N 2.498 117.410 114.554 0.596 0.000 2.912 193 T HA 0.670 5.051 4.350 0.053 0.000 0.299 193 T C -1.660 173.312 174.700 0.452 0.000 1.052 193 T CA -0.211 62.162 62.100 0.455 0.000 0.996 193 T CB 1.369 70.454 68.868 0.360 0.000 1.070 193 T HN 0.326 nan 8.240 nan 0.000 0.465 194 Y N 1.794 122.236 120.300 0.237 0.000 2.641 194 Y HA 0.765 5.346 4.550 0.053 0.000 0.333 194 Y C -3.283 172.754 175.900 0.228 0.000 1.174 194 Y CA -2.611 55.606 58.100 0.195 0.000 1.057 194 Y CB 0.528 39.089 38.460 0.168 0.000 1.322 194 Y HN 0.392 nan 8.280 nan 0.000 0.457 195 P HA 0.528 nan 4.420 nan 0.000 0.286 195 P C -0.428 176.942 177.300 0.116 0.000 1.269 195 P CA 0.401 63.529 63.100 0.047 0.000 0.787 195 P CB 1.872 33.640 31.700 0.114 0.000 0.920 196 G N 1.569 110.437 108.800 0.114 0.000 2.896 196 G HA2 0.625 4.617 3.960 0.053 0.000 0.247 196 G HA3 0.625 4.617 3.960 0.053 0.000 0.247 196 G C -1.079 173.995 174.900 0.290 0.000 1.187 196 G CA -0.377 44.906 45.100 0.306 0.000 0.837 196 G HN 0.643 nan 8.290 nan 0.000 0.559 197 S N -1.239 114.709 115.700 0.413 0.000 2.667 197 S HA 0.723 5.225 4.470 0.053 0.000 0.292 197 S C -0.314 174.526 174.600 0.400 0.000 1.126 197 S CA -0.769 57.605 58.200 0.289 0.000 0.881 197 S CB 1.169 64.484 63.200 0.192 0.000 1.132 197 S HN 0.681 nan 8.310 nan 0.000 0.492 198 L N 1.590 122.944 121.223 0.219 0.000 2.506 198 L HA 0.203 4.575 4.340 0.053 0.000 0.281 198 L C 1.742 178.750 176.870 0.231 0.000 1.228 198 L CA 0.121 55.096 54.840 0.225 0.000 0.850 198 L CB 0.212 42.321 42.059 0.082 0.000 1.110 198 L HN 1.086 nan 8.230 nan 0.000 0.496 199 T N -3.430 111.306 114.554 0.304 0.000 3.086 199 T HA 0.083 4.465 4.350 0.053 0.000 0.250 199 T C 0.539 175.340 174.700 0.169 0.000 1.074 199 T CA 0.041 62.292 62.100 0.252 0.000 0.988 199 T CB -0.264 68.764 68.868 0.267 0.000 0.988 199 T HN 0.735 nan 8.240 nan 0.000 0.530 200 T N -0.547 113.961 114.554 -0.077 0.000 2.908 200 T HA 0.628 5.010 4.350 0.053 0.000 0.290 200 T C -3.347 170.744 174.700 -1.014 0.000 1.034 200 T CA -2.565 59.125 62.100 -0.684 0.000 1.010 200 T CB 1.586 70.151 68.868 -0.504 0.000 1.068 200 T HN -0.227 nan 8.240 nan 0.000 0.481 201 P HA 0.100 nan 4.420 nan 0.000 0.263 201 P C -1.703 174.952 177.300 -1.075 0.000 1.175 201 P CA -0.875 61.102 63.100 -1.873 0.000 0.761 201 P CB 0.053 29.950 31.700 -3.004 0.000 0.794 202 P HA 0.112 nan 4.420 nan 0.000 0.253 202 P C 0.172 177.248 177.300 -0.373 0.000 1.260 202 P CA 0.146 62.871 63.100 -0.624 0.000 0.800 202 P CB 0.015 31.626 31.700 -0.148 0.000 1.162 203 L N -2.677 118.337 121.223 -0.349 0.000 4.040 203 L HA -0.203 4.169 4.340 0.053 0.000 0.410 203 L C 0.245 177.096 176.870 -0.033 0.000 1.187 203 L CA 0.054 54.802 54.840 -0.153 0.000 0.956 203 L CB -2.301 39.688 42.059 -0.116 0.000 2.022 203 L HN 0.077 nan 8.230 nan 0.000 0.897 204 L N 0.783 121.982 121.223 -0.039 0.000 2.453 204 L HA 0.036 4.408 4.340 0.053 0.000 0.272 204 L C 1.286 178.168 176.870 0.019 0.000 1.182 204 L CA 0.385 55.217 54.840 -0.013 0.000 0.858 204 L CB 0.251 42.284 42.059 -0.044 0.000 1.120 204 L HN 0.146 nan 8.230 nan 0.000 0.474 205 E N 2.518 122.733 120.200 0.025 0.000 2.110 205 E HA 0.106 4.488 4.350 0.053 0.000 0.300 205 E C -0.191 176.423 176.600 0.024 0.000 1.278 205 E CA -0.228 56.202 56.400 0.050 0.000 1.365 205 E CB 0.065 29.799 29.700 0.058 0.000 1.283 205 E HN 0.637 nan 8.360 nan 0.000 0.490 206 C N 0.543 119.847 119.300 0.006 0.000 3.386 206 C HA 0.239 4.731 4.460 0.053 0.000 0.279 206 C C 0.496 175.470 174.990 -0.028 0.000 1.508 206 C CA -0.539 58.464 59.018 -0.024 0.000 1.801 206 C CB -0.320 27.375 27.740 -0.075 0.000 2.798 206 C HN 0.219 nan 8.230 nan 0.000 0.605 207 V N 1.714 121.599 119.914 -0.047 0.000 2.459 207 V HA 0.381 4.533 4.120 0.053 0.000 0.295 207 V C 0.149 176.114 176.094 -0.216 0.000 1.029 207 V CA 0.243 62.425 62.300 -0.196 0.000 0.874 207 V CB 1.735 33.318 31.823 -0.400 0.000 0.985 207 V HN 0.343 nan 8.190 nan 0.000 0.438 208 T N 4.738 119.138 114.554 -0.256 0.000 2.723 208 T HA 0.244 4.626 4.350 0.053 0.000 0.297 208 T C -0.416 174.045 174.700 -0.399 0.000 0.925 208 T CA 0.024 61.970 62.100 -0.256 0.000 1.030 208 T CB -0.037 68.695 68.868 -0.227 0.000 0.905 208 T HN 0.561 nan 8.240 nan 0.000 0.502 209 W N 3.585 124.670 121.300 -0.358 0.000 2.272 209 W HA 0.533 5.224 4.660 0.051 0.000 0.318 209 W C 0.066 176.459 176.519 -0.209 0.000 1.255 209 W CA -0.715 56.427 57.345 -0.338 0.000 1.200 209 W CB 0.525 29.619 29.460 -0.609 0.000 1.170 209 W HN 0.463 nan 8.180 nan 0.000 0.549 210 I N 4.640 125.247 120.570 0.061 0.000 2.476 210 I HA 0.193 4.395 4.170 0.053 0.000 0.281 210 I C -0.903 175.279 176.117 0.108 0.000 1.040 210 I CA -0.828 60.468 61.300 -0.007 0.000 1.094 210 I CB 0.973 38.781 38.000 -0.321 0.000 1.219 210 I HN -0.088 nan 8.210 nan 0.000 0.450 211 V N 6.905 126.964 119.914 0.241 0.000 2.357 211 V HA 0.379 4.531 4.120 0.053 0.000 0.284 211 V C 0.365 176.608 176.094 0.249 0.000 1.018 211 V CA -0.592 61.813 62.300 0.176 0.000 0.841 211 V CB 1.624 33.526 31.823 0.132 0.000 0.991 211 V HN 0.497 nan 8.190 nan 0.000 0.437 212 L N 4.197 125.465 121.223 0.073 0.000 2.426 212 L HA 0.257 4.628 4.340 0.053 0.000 0.271 212 L C 1.645 178.566 176.870 0.085 0.000 1.169 212 L CA -0.012 54.858 54.840 0.049 0.000 0.836 212 L CB 0.558 42.612 42.059 -0.008 0.000 1.112 212 L HN 0.704 nan 8.230 nan 0.000 0.465 213 K N 2.141 122.452 120.400 -0.147 0.000 2.103 213 K HA -0.069 4.283 4.320 0.053 0.000 0.204 213 K C 0.694 177.316 176.600 0.036 0.000 1.052 213 K CA 0.784 56.960 56.287 -0.184 0.000 0.945 213 K CB 0.250 32.284 32.500 -0.777 0.000 0.722 213 K HN 0.607 nan 8.250 nan 0.000 0.443 214 E N 2.450 122.623 120.200 -0.045 0.000 2.194 214 E HA 0.140 4.522 4.350 0.053 0.000 0.284 214 E C -2.359 174.266 176.600 0.041 0.000 1.035 214 E CA -2.742 53.653 56.400 -0.008 0.000 0.836 214 E CB 0.910 30.578 29.700 -0.053 0.000 1.070 214 E HN 0.134 nan 8.360 nan 0.000 0.401 215 P HA 0.125 nan 4.420 nan 0.000 0.276 215 P C -0.187 177.142 177.300 0.048 0.000 1.244 215 P CA -0.227 62.895 63.100 0.036 0.000 0.801 215 P CB 0.690 32.389 31.700 -0.002 0.000 1.006 216 I N -2.063 118.541 120.570 0.057 0.000 2.577 216 I HA 0.536 4.738 4.170 0.053 0.000 0.300 216 I C 0.186 176.345 176.117 0.069 0.000 0.990 216 I CA -0.723 60.613 61.300 0.061 0.000 1.283 216 I CB 1.535 39.578 38.000 0.073 0.000 1.411 216 I HN 0.176 nan 8.210 nan 0.000 0.515 217 S N 4.358 120.091 115.700 0.055 0.000 2.489 217 S HA 0.730 5.232 4.470 0.053 0.000 0.291 217 S C -0.434 174.181 174.600 0.025 0.000 1.151 217 S CA -0.509 57.718 58.200 0.044 0.000 1.082 217 S CB 1.196 64.418 63.200 0.036 0.000 1.019 217 S HN 0.795 nan 8.310 nan 0.000 0.492 218 V N 2.288 122.201 119.914 -0.001 0.000 3.001 218 V HA 0.899 5.051 4.120 0.053 0.000 0.314 218 V C 0.074 176.134 176.094 -0.057 0.000 1.099 218 V CA -0.782 61.492 62.300 -0.044 0.000 0.989 218 V CB 1.308 33.061 31.823 -0.117 0.000 1.040 218 V HN 0.999 nan 8.190 nan 0.000 0.434 219 S N 0.826 116.486 115.700 -0.067 0.000 2.652 219 S HA 0.326 4.827 4.470 0.053 0.000 0.270 219 S C 1.325 175.873 174.600 -0.085 0.000 1.243 219 S CA 0.387 58.552 58.200 -0.058 0.000 0.999 219 S CB 1.248 64.424 63.200 -0.041 0.000 0.973 219 S HN 1.338 nan 8.310 nan 0.000 0.544 220 S N 0.660 116.324 115.700 -0.060 0.000 2.370 220 S HA -0.165 4.337 4.470 0.053 0.000 0.226 220 S C 1.577 176.132 174.600 -0.075 0.000 1.033 220 S CA 1.882 60.045 58.200 -0.062 0.000 1.011 220 S CB -0.850 62.330 63.200 -0.035 0.000 0.852 220 S HN 0.801 nan 8.310 nan 0.000 0.457 221 E N 1.058 121.221 120.200 -0.062 0.000 2.110 221 E HA -0.106 4.276 4.350 0.053 0.000 0.193 221 E C 2.329 178.876 176.600 -0.088 0.000 0.988 221 E CA 1.163 57.528 56.400 -0.058 0.000 0.804 221 E CB -0.249 29.428 29.700 -0.038 0.000 0.745 221 E HN 0.620 nan 8.360 nan 0.000 0.458 222 Q N -0.059 119.669 119.800 -0.120 0.000 2.020 222 Q HA -0.121 4.251 4.340 0.053 0.000 0.202 222 Q C 2.341 178.134 176.000 -0.344 0.000 0.982 222 Q CA 1.493 57.186 55.803 -0.183 0.000 0.838 222 Q CB -0.275 28.351 28.738 -0.188 0.000 0.899 222 Q HN 0.221 nan 8.270 nan 0.000 0.423 223 V N 0.767 120.441 119.914 -0.401 0.000 2.548 223 V HA -0.177 3.975 4.120 0.053 0.000 0.249 223 V C 1.941 177.872 176.094 -0.272 0.000 1.055 223 V CA 1.137 63.107 62.300 -0.550 0.000 1.065 223 V CB -0.217 31.369 31.823 -0.395 0.000 0.681 223 V HN 0.331 nan 8.190 nan 0.000 0.462 224 L N -0.369 120.769 121.223 -0.142 0.000 2.131 224 L HA -0.205 4.167 4.340 0.053 0.000 0.210 224 L C 2.576 179.425 176.870 -0.035 0.000 1.092 224 L CA 1.873 56.681 54.840 -0.054 0.000 0.759 224 L CB -0.497 41.540 42.059 -0.036 0.000 0.903 224 L HN 0.277 nan 8.230 nan 0.000 0.435 225 K N -0.974 119.396 120.400 -0.050 0.000 2.155 225 K HA -0.107 4.245 4.320 0.053 0.000 0.203 225 K C 1.991 178.600 176.600 0.014 0.000 1.052 225 K CA 0.946 57.222 56.287 -0.019 0.000 0.948 225 K CB -0.078 32.407 32.500 -0.026 0.000 0.728 225 K HN 0.050 nan 8.250 nan 0.000 0.448 226 F N 1.493 121.227 119.950 -0.360 0.000 2.126 226 F HA -0.128 4.424 4.527 0.043 0.000 0.299 226 F C 1.926 177.582 175.800 -0.240 0.000 1.096 226 F CA 1.243 58.887 58.000 -0.594 0.000 1.255 226 F CB -0.433 37.788 39.000 -1.298 0.000 0.997 226 F HN -0.070 nan 8.300 nan 0.000 0.479 227 R N -0.004 120.562 120.500 0.110 0.000 2.316 227 R HA -0.065 4.307 4.340 0.053 0.000 0.202 227 R C 1.626 178.013 176.300 0.145 0.000 1.029 227 R CA 0.510 56.760 56.100 0.251 0.000 1.018 227 R CB -0.198 30.220 30.300 0.196 0.000 0.888 227 R HN 0.271 nan 8.270 nan 0.000 0.471 228 K N 0.194 120.639 120.400 0.075 0.000 2.379 228 K HA 0.123 4.475 4.320 0.053 0.000 0.194 228 K C 0.433 177.046 176.600 0.022 0.000 1.031 228 K CA -0.003 56.306 56.287 0.037 0.000 1.037 228 K CB 0.288 32.791 32.500 0.006 0.000 0.824 228 K HN 0.047 nan 8.250 nan 0.000 0.516 229 L N 1.346 122.591 121.223 0.037 0.000 2.479 229 L HA -0.032 4.340 4.340 0.053 0.000 0.270 229 L C 0.134 176.997 176.870 -0.012 0.000 1.236 229 L CA 0.375 55.227 54.840 0.021 0.000 0.823 229 L CB 0.194 42.308 42.059 0.093 0.000 1.098 229 L HN 0.184 nan 8.230 nan 0.000 0.500 230 N N -0.307 118.377 118.700 -0.028 0.000 2.284 230 N HA 0.246 5.018 4.740 0.053 0.000 0.300 230 N C -0.040 175.468 175.510 -0.004 0.000 1.047 230 N CA -0.663 52.372 53.050 -0.025 0.000 0.821 230 N CB 1.592 40.094 38.487 0.025 0.000 1.337 230 N HN 0.352 nan 8.380 nan 0.000 0.482 231 F N 0.599 120.587 119.950 0.063 0.000 2.259 231 F HA -0.067 4.493 4.527 0.056 0.000 0.298 231 F C 1.690 177.500 175.800 0.017 0.000 1.088 231 F CA 0.328 58.353 58.000 0.041 0.000 1.358 231 F CB -0.278 38.751 39.000 0.048 0.000 1.040 231 F HN 0.482 nan 8.300 nan 0.000 0.505 232 N N 0.854 119.680 118.700 0.210 0.000 2.399 232 N HA 0.165 4.937 4.740 0.053 0.000 0.250 232 N C 0.515 176.066 175.510 0.070 0.000 1.272 232 N CA 0.243 53.362 53.050 0.114 0.000 0.928 232 N CB 0.653 39.197 38.487 0.094 0.000 1.158 232 N HN 0.099 nan 8.380 nan 0.000 0.463 233 G N -0.718 108.108 108.800 0.044 0.000 2.572 233 G HA2 0.086 4.078 3.960 0.053 0.000 0.261 233 G HA3 0.086 4.078 3.960 0.053 0.000 0.261 233 G C -0.276 174.637 174.900 0.021 0.000 1.197 233 G CA -0.538 44.577 45.100 0.024 0.000 0.870 233 G HN 0.761 nan 8.290 nan 0.000 0.548 234 E N -0.534 119.672 120.200 0.011 0.000 2.442 234 E HA 0.279 4.661 4.350 0.053 0.000 0.262 234 E C 1.437 178.042 176.600 0.009 0.000 1.004 234 E CA 0.951 57.355 56.400 0.007 0.000 0.928 234 E CB 0.021 29.721 29.700 -0.000 0.000 0.937 234 E HN 1.071 nan 8.360 nan 0.000 0.446 235 G N 3.308 112.114 108.800 0.010 0.000 2.184 235 G HA2 -0.306 3.686 3.960 0.053 0.000 0.264 235 G HA3 -0.306 3.686 3.960 0.053 0.000 0.264 235 G C -0.123 174.785 174.900 0.014 0.000 0.975 235 G CA 0.663 45.769 45.100 0.010 0.000 0.642 235 G HN 0.612 nan 8.290 nan 0.000 0.536 236 E N 0.719 120.931 120.200 0.019 0.000 2.232 236 E HA 0.525 4.907 4.350 0.053 0.000 0.265 236 E C -2.534 174.084 176.600 0.031 0.000 1.001 236 E CA -2.236 54.178 56.400 0.024 0.000 0.870 236 E CB 0.890 30.606 29.700 0.028 0.000 1.175 236 E HN 0.121 nan 8.360 nan 0.000 0.407 237 P HA -0.031 nan 4.420 nan 0.000 0.268 237 P C -0.815 176.517 177.300 0.052 0.000 1.205 237 P CA 0.087 63.210 63.100 0.038 0.000 0.771 237 P CB 0.433 32.155 31.700 0.038 0.000 0.858 238 E N 2.113 122.344 120.200 0.052 0.000 2.290 238 E HA 0.069 4.451 4.350 0.053 0.000 0.277 238 E C -0.684 175.968 176.600 0.087 0.000 1.035 238 E CA -0.233 56.205 56.400 0.063 0.000 0.873 238 E CB 0.330 30.059 29.700 0.050 0.000 1.029 238 E HN 0.356 nan 8.360 nan 0.000 0.419 239 E N 4.845 125.118 120.200 0.122 0.000 2.235 239 E HA 0.242 4.624 4.350 0.053 0.000 0.252 239 E C -0.682 176.022 176.600 0.174 0.000 0.886 239 E CA -0.433 56.079 56.400 0.187 0.000 0.767 239 E CB 1.255 31.118 29.700 0.272 0.000 1.205 239 E HN 0.452 nan 8.360 nan 0.000 0.421 240 L N 2.865 124.155 121.223 0.112 0.000 2.490 240 L HA 0.140 4.512 4.340 0.053 0.000 0.274 240 L C 0.645 177.388 176.870 -0.211 0.000 1.201 240 L CA 0.097 54.944 54.840 0.011 0.000 0.869 240 L CB 0.313 42.408 42.059 0.059 0.000 1.123 240 L HN 0.565 nan 8.230 nan 0.000 0.484 241 M N 6.022 125.346 119.600 -0.460 0.000 2.618 241 M HA 0.291 4.803 4.480 0.053 0.000 0.322 241 M C -0.779 175.302 176.300 -0.365 0.000 1.471 241 M CA -0.231 54.438 55.300 -1.051 0.000 1.450 241 M CB -0.211 32.036 32.600 -0.587 0.000 1.444 241 M HN 0.464 nan 8.290 nan 0.000 0.471 242 V N 0.865 120.581 119.914 -0.329 0.000 3.049 242 V HA 0.557 4.709 4.120 0.053 0.000 0.309 242 V C -0.417 175.669 176.094 -0.014 0.000 1.148 242 V CA -0.934 61.329 62.300 -0.063 0.000 0.990 242 V CB 1.988 33.906 31.823 0.157 0.000 1.039 242 V HN 0.722 nan 8.190 nan 0.000 0.430 243 D N 2.187 122.606 120.400 0.031 0.000 2.723 243 D HA -0.151 4.521 4.640 0.053 0.000 0.236 243 D C 0.276 176.411 176.300 -0.276 0.000 1.138 243 D CA 1.376 55.451 54.000 0.124 0.000 0.676 243 D CB -0.890 39.980 40.800 0.118 0.000 1.069 243 D HN 1.085 nan 8.370 nan 0.000 0.430 244 N N 0.468 118.911 118.700 -0.428 0.000 3.052 244 N HA 0.055 4.827 4.740 0.053 0.000 0.302 244 N C -0.116 175.075 175.510 -0.532 0.000 1.332 244 N CA -0.504 51.864 53.050 -1.138 0.000 1.129 244 N CB -0.490 37.539 38.487 -0.762 0.000 1.436 244 N HN 0.432 nan 8.380 nan 0.000 0.536 245 W N -0.544 120.611 121.300 -0.242 0.000 2.819 245 W HA 0.530 5.221 4.660 0.051 0.000 0.337 245 W C -0.541 176.122 176.519 0.240 0.000 1.077 245 W CA -1.087 56.321 57.345 0.106 0.000 1.226 245 W CB 0.733 30.241 29.460 0.080 0.000 1.419 245 W HN -0.132 nan 8.180 nan 0.000 0.502 246 R N 4.126 124.872 120.500 0.409 0.000 2.349 246 R HA 0.399 4.771 4.340 0.053 0.000 0.299 246 R C -2.086 174.369 176.300 0.257 0.000 1.027 246 R CA -1.424 54.792 56.100 0.193 0.000 0.958 246 R CB 1.422 31.860 30.300 0.230 0.000 1.047 246 R HN 0.185 nan 8.270 nan 0.000 0.468 247 P HA 0.093 nan 4.420 nan 0.000 0.275 247 P C -1.014 176.331 177.300 0.076 0.000 1.266 247 P CA -0.385 62.858 63.100 0.239 0.000 0.793 247 P CB 0.521 32.305 31.700 0.140 0.000 1.074 248 A N 1.349 124.199 122.820 0.050 0.000 2.498 248 A HA 0.160 4.512 4.320 0.053 0.000 0.239 248 A C 0.409 177.970 177.584 -0.037 0.000 1.068 248 A CA 0.205 52.223 52.037 -0.031 0.000 0.766 248 A CB -0.459 18.516 19.000 -0.042 0.000 1.003 248 A HN 0.423 nan 8.150 nan 0.000 0.497 249 Q N 0.801 120.569 119.800 -0.053 0.000 2.297 249 Q HA 0.483 4.855 4.340 0.053 0.000 0.269 249 Q C -2.553 173.422 176.000 -0.041 0.000 1.051 249 Q CA -2.106 53.675 55.803 -0.036 0.000 0.869 249 Q CB 0.441 29.172 28.738 -0.012 0.000 1.346 249 Q HN 0.474 nan 8.270 nan 0.000 0.457 250 P HA -0.011 nan 4.420 nan 0.000 0.264 250 P C 0.498 177.784 177.300 -0.023 0.000 1.193 250 P CA -0.103 62.980 63.100 -0.028 0.000 0.763 250 P CB 0.486 32.175 31.700 -0.018 0.000 0.810 251 L N 3.703 124.903 121.223 -0.039 0.000 2.217 251 L HA -0.088 4.284 4.340 0.053 0.000 0.211 251 L C 1.027 177.898 176.870 0.001 0.000 1.107 251 L CA 1.504 56.320 54.840 -0.041 0.000 0.783 251 L CB -0.660 41.358 42.059 -0.070 0.000 0.919 251 L HN 0.374 nan 8.230 nan 0.000 0.442 252 K N -0.572 119.829 120.400 0.002 0.000 1.987 252 K HA -0.364 3.988 4.320 0.053 0.000 0.206 252 K C 0.687 177.300 176.600 0.021 0.000 1.587 252 K CA 1.544 57.841 56.287 0.015 0.000 0.589 252 K CB -1.559 30.958 32.500 0.028 0.000 0.682 252 K HN 0.448 nan 8.250 nan 0.000 0.876 253 N N 2.810 121.530 118.700 0.033 0.000 2.878 253 N HA 0.001 4.773 4.740 0.053 0.000 0.282 253 N C -0.652 174.889 175.510 0.050 0.000 1.284 253 N CA 0.244 53.316 53.050 0.035 0.000 1.053 253 N CB 0.099 38.607 38.487 0.034 0.000 1.382 253 N HN 0.196 nan 8.380 nan 0.000 0.529 254 R N 0.204 120.736 120.500 0.053 0.000 2.778 254 R HA 0.376 4.748 4.340 0.053 0.000 0.277 254 R C -0.638 175.699 176.300 0.063 0.000 0.977 254 R CA -0.642 55.507 56.100 0.082 0.000 0.950 254 R CB 1.883 32.261 30.300 0.131 0.000 1.165 254 R HN 0.277 nan 8.270 nan 0.000 0.474 255 Q N 1.647 121.501 119.800 0.091 0.000 2.353 255 Q HA 0.457 4.829 4.340 0.053 0.000 0.268 255 Q C -0.771 175.304 176.000 0.124 0.000 1.045 255 Q CA -0.642 55.206 55.803 0.076 0.000 0.811 255 Q CB 2.701 31.476 28.738 0.061 0.000 1.305 255 Q HN 0.420 nan 8.270 nan 0.000 0.447 256 I N 2.497 123.123 120.570 0.094 0.000 2.331 256 I HA 0.309 4.511 4.170 0.053 0.000 0.292 256 I C -0.241 175.973 176.117 0.162 0.000 0.998 256 I CA -0.473 60.918 61.300 0.151 0.000 1.267 256 I CB 0.914 38.939 38.000 0.042 0.000 1.386 256 I HN 0.315 nan 8.210 nan 0.000 0.476 257 K N 4.877 125.404 120.400 0.212 0.000 2.164 257 K HA 0.755 5.107 4.320 0.053 0.000 0.258 257 K C -0.572 176.127 176.600 0.165 0.000 0.951 257 K CA -0.636 55.735 56.287 0.140 0.000 0.844 257 K CB 2.185 34.736 32.500 0.084 0.000 1.099 257 K HN 0.680 nan 8.250 nan 0.000 0.435 258 A N 0.845 123.669 122.820 0.007 0.000 2.312 258 A HA 0.251 4.603 4.320 0.053 0.000 0.326 258 A C 0.751 178.124 177.584 -0.352 0.000 1.172 258 A CA -0.563 51.303 52.037 -0.286 0.000 0.821 258 A CB 0.776 19.399 19.000 -0.627 0.000 1.166 258 A HN 0.799 nan 8.150 nan 0.000 0.493 259 S N 0.972 116.351 115.700 -0.534 0.000 2.593 259 S HA 0.289 4.791 4.470 0.053 0.000 0.217 259 S C 0.229 174.839 174.600 0.017 0.000 0.966 259 S CA 0.342 58.295 58.200 -0.411 0.000 0.914 259 S CB -0.806 61.767 63.200 -1.047 0.000 0.776 259 S HN 1.017 nan 8.310 nan 0.000 0.523 260 F N 0.000 119.911 119.950 -0.064 0.000 2.286 260 F HA 0.000 4.559 4.527 0.054 0.000 0.279 260 F CA 0.000 57.874 58.000 -0.210 0.000 1.383 260 F CB 0.000 38.845 39.000 -0.258 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574