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 2hnc_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 RQIKASFK 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 0.000 175.354 175.328 0.043 0.000 0.993 4 H CA 0.000 56.066 56.048 0.030 0.000 1.023 4 H CB 0.000 29.776 29.762 0.024 0.000 1.292 5 W N 1.605 123.042 121.300 0.229 0.000 2.148 5 W HA 0.471 5.124 4.660 -0.011 0.000 0.347 5 W C -0.323 176.224 176.519 0.047 0.000 1.288 5 W CA 0.529 57.928 57.345 0.089 0.000 1.252 5 W CB -0.316 29.016 29.460 -0.213 0.000 1.156 5 W HN 0.706 nan 8.180 nan 0.000 0.580 6 G N 1.409 110.374 108.800 0.275 0.000 2.604 6 G HA2 0.369 4.299 3.960 -0.051 0.000 0.242 6 G HA3 0.369 4.299 3.960 -0.051 0.000 0.242 6 G C -1.737 173.141 174.900 -0.037 0.000 1.208 6 G CA -0.682 44.371 45.100 -0.078 0.000 0.912 6 G HN 0.466 nan 8.290 nan 0.000 0.502 7 Y N 0.827 121.132 120.300 0.008 0.000 2.675 7 Y HA 0.456 4.968 4.550 -0.064 0.000 0.248 7 Y C 1.556 177.414 175.900 -0.071 0.000 1.161 7 Y CA -0.206 57.895 58.100 0.002 0.000 1.203 7 Y CB 1.001 39.440 38.460 -0.036 0.000 1.262 7 Y HN 0.659 nan 8.280 nan 0.000 0.544 8 G N 0.311 109.134 108.800 0.039 0.000 2.621 8 G HA2 0.070 3.999 3.960 -0.051 0.000 0.271 8 G HA3 0.070 3.999 3.960 -0.051 0.000 0.271 8 G C 0.888 175.799 174.900 0.018 0.000 1.236 8 G CA -0.408 44.713 45.100 0.035 0.000 0.958 8 G HN 0.225 nan 8.290 nan 0.000 0.512 9 K N -1.338 119.055 120.400 -0.012 0.000 2.211 9 K HA -0.080 4.210 4.320 -0.051 0.000 0.203 9 K C 1.602 178.064 176.600 -0.230 0.000 1.050 9 K CA 1.235 57.438 56.287 -0.140 0.000 0.945 9 K CB -0.048 32.304 32.500 -0.245 0.000 0.732 9 K HN 0.637 nan 8.250 nan 0.000 0.451 10 H N -1.019 118.033 119.070 -0.030 0.000 2.652 10 H HA 0.099 4.623 4.556 -0.053 0.000 0.274 10 H C 0.251 175.242 175.328 -0.563 0.000 1.021 10 H CA 0.407 56.288 56.048 -0.277 0.000 1.187 10 H CB 0.513 30.169 29.762 -0.177 0.000 1.505 10 H HN 0.336 nan 8.280 nan 0.000 0.530 11 N N -0.462 118.175 118.700 -0.105 0.000 2.142 11 N HA 0.095 4.805 4.740 -0.051 0.000 0.233 11 N C 0.641 176.307 175.510 0.260 0.000 1.335 11 N CA 0.202 53.276 53.050 0.040 0.000 0.837 11 N CB -0.049 38.483 38.487 0.075 0.000 1.238 11 N HN 0.156 nan 8.380 nan 0.000 0.501 12 G N 1.450 110.347 108.800 0.162 0.000 2.553 12 G HA2 0.303 4.233 3.960 -0.051 0.000 0.278 12 G HA3 0.303 4.233 3.960 -0.051 0.000 0.278 12 G C -1.478 173.033 174.900 -0.648 0.000 1.349 12 G CA -1.044 44.011 45.100 -0.075 0.000 1.037 12 G HN -0.076 nan 8.290 nan 0.000 0.508 13 P HA -0.139 nan 4.420 nan 0.000 0.218 13 P C 1.483 178.275 177.300 -0.848 0.000 1.152 13 P CA 1.215 63.242 63.100 -1.789 0.000 0.857 13 P CB 0.225 31.258 31.700 -1.112 0.000 0.787 14 E N -2.113 117.795 120.200 -0.487 0.000 2.482 14 E HA -0.119 4.200 4.350 -0.051 0.000 0.196 14 E C 1.469 177.946 176.600 -0.205 0.000 1.047 14 E CA 0.835 57.055 56.400 -0.300 0.000 0.869 14 E CB -0.594 28.914 29.700 -0.320 0.000 0.836 14 E HN 0.552 nan 8.360 nan 0.000 0.520 15 H N -1.837 117.193 119.070 -0.067 0.000 2.639 15 H HA 0.022 4.548 4.556 -0.050 0.000 0.267 15 H C 1.305 176.717 175.328 0.140 0.000 0.958 15 H CA -0.007 56.068 56.048 0.044 0.000 1.221 15 H CB 0.142 29.947 29.762 0.072 0.000 1.446 15 H HN 0.196 nan 8.280 nan 0.000 0.512 16 W N 2.065 123.455 121.300 0.151 0.000 2.331 16 W HA -0.186 4.445 4.660 -0.049 0.000 0.291 16 W C 2.447 179.050 176.519 0.139 0.000 1.214 16 W CA 1.532 58.969 57.345 0.154 0.000 1.228 16 W CB -1.370 28.125 29.460 0.057 0.000 1.135 16 W HN 0.584 nan 8.180 nan 0.000 0.537 17 H N -0.718 118.533 119.070 0.302 0.000 2.489 17 H HA -0.054 4.472 4.556 -0.050 0.000 0.295 17 H C 1.839 177.239 175.328 0.119 0.000 1.082 17 H CA 1.913 58.071 56.048 0.183 0.000 1.295 17 H CB -0.674 29.146 29.762 0.097 0.000 1.380 17 H HN 0.049 nan 8.280 nan 0.000 0.548 18 K N 0.034 120.131 120.400 -0.505 0.000 2.057 18 K HA -0.111 4.178 4.320 -0.051 0.000 0.207 18 K C 1.227 177.712 176.600 -0.191 0.000 1.049 18 K CA 1.530 57.617 56.287 -0.335 0.000 0.931 18 K CB 0.130 32.454 32.500 -0.294 0.000 0.714 18 K HN 0.429 nan 8.250 nan 0.000 0.440 19 D N -0.889 119.370 120.400 -0.234 0.000 2.355 19 D HA 0.034 4.644 4.640 -0.051 0.000 0.206 19 D C -0.331 175.450 176.300 -0.865 0.000 1.010 19 D CA 0.652 54.320 54.000 -0.553 0.000 0.875 19 D CB 0.490 40.853 40.800 -0.728 0.000 0.966 19 D HN 0.027 nan 8.370 nan 0.000 0.512 20 F N 1.124 121.071 119.950 -0.006 0.000 2.686 20 F HA 0.266 4.761 4.527 -0.053 0.000 0.365 20 F C -1.646 174.181 175.800 0.045 0.000 1.196 20 F CA -1.977 56.014 58.000 -0.015 0.000 1.198 20 F CB 1.685 40.631 39.000 -0.090 0.000 1.454 20 F HN -0.228 nan 8.300 nan 0.000 0.539 21 P HA -0.230 nan 4.420 nan 0.000 0.218 21 P C 1.803 179.188 177.300 0.141 0.000 1.146 21 P CA 1.374 64.559 63.100 0.142 0.000 0.813 21 P CB 0.692 32.441 31.700 0.082 0.000 0.778 22 I N -0.696 119.956 120.570 0.136 0.000 3.010 22 I HA -0.157 3.982 4.170 -0.051 0.000 0.271 22 I C 2.025 178.211 176.117 0.116 0.000 1.293 22 I CA 0.556 61.919 61.300 0.106 0.000 1.452 22 I CB -0.232 37.820 38.000 0.087 0.000 1.082 22 I HN -0.124 nan 8.210 nan 0.000 0.484 23 A N 0.450 123.369 122.820 0.165 0.000 2.076 23 A HA -0.190 4.099 4.320 -0.051 0.000 0.220 23 A C 1.923 179.576 177.584 0.114 0.000 1.160 23 A CA 1.327 53.469 52.037 0.174 0.000 0.653 23 A CB -0.288 18.880 19.000 0.279 0.000 0.801 23 A HN 0.463 nan 8.150 nan 0.000 0.455 24 K N -0.071 120.384 120.400 0.090 0.000 2.576 24 K HA 0.247 4.536 4.320 -0.051 0.000 0.209 24 K C 0.888 177.510 176.600 0.038 0.000 1.049 24 K CA 0.056 56.365 56.287 0.037 0.000 1.140 24 K CB 0.601 33.100 32.500 -0.001 0.000 0.871 24 K HN 0.383 nan 8.250 nan 0.000 0.479 25 G N 0.839 109.673 108.800 0.056 0.000 2.611 25 G HA2 -0.045 3.885 3.960 -0.051 0.000 0.273 25 G HA3 -0.045 3.885 3.960 -0.051 0.000 0.273 25 G C 0.549 175.478 174.900 0.048 0.000 1.305 25 G CA -0.316 44.815 45.100 0.052 0.000 1.010 25 G HN 0.108 nan 8.290 nan 0.000 0.509 26 E N -0.572 119.658 120.200 0.051 0.000 2.442 26 E HA -0.008 4.311 4.350 -0.051 0.000 0.195 26 E C 1.245 177.889 176.600 0.074 0.000 1.030 26 E CA 0.333 56.764 56.400 0.052 0.000 0.869 26 E CB 0.268 29.995 29.700 0.046 0.000 0.857 26 E HN 0.643 nan 8.360 nan 0.000 0.505 27 R N 0.333 120.889 120.500 0.093 0.000 2.638 27 R HA 0.266 4.575 4.340 -0.051 0.000 0.269 27 R C -0.183 176.216 176.300 0.164 0.000 1.393 27 R CA -0.418 55.766 56.100 0.139 0.000 1.531 27 R CB 0.303 30.688 30.300 0.140 0.000 1.327 27 R HN -0.238 nan 8.270 nan 0.000 0.709 28 Q N 0.898 120.778 119.800 0.134 0.000 2.260 28 Q HA 0.413 4.723 4.340 -0.051 0.000 0.242 28 Q C -0.429 175.658 176.000 0.146 0.000 0.932 28 Q CA -0.133 55.748 55.803 0.130 0.000 0.891 28 Q CB 2.109 30.900 28.738 0.087 0.000 1.222 28 Q HN 0.365 nan 8.270 nan 0.000 0.453 29 S N 1.978 117.756 115.700 0.130 0.000 2.599 29 S HA 0.652 5.092 4.470 -0.051 0.000 0.294 29 S C -2.345 172.214 174.600 -0.069 0.000 1.094 29 S CA -1.123 57.087 58.200 0.018 0.000 0.931 29 S CB 2.098 65.296 63.200 -0.004 0.000 1.093 29 S HN 0.448 nan 8.310 nan 0.000 0.488 30 P HA 0.497 nan 4.420 nan 0.000 0.293 30 P C -0.974 176.130 177.300 -0.328 0.000 1.304 30 P CA -0.414 62.310 63.100 -0.626 0.000 0.767 30 P CB 0.554 31.698 31.700 -0.927 0.000 1.247 31 V N -4.481 115.235 119.914 -0.330 0.000 3.159 31 V HA 0.548 4.638 4.120 -0.051 0.000 0.308 31 V C -0.873 175.140 176.094 -0.135 0.000 1.190 31 V CA -1.098 61.071 62.300 -0.219 0.000 1.037 31 V CB 1.470 33.070 31.823 -0.373 0.000 1.060 31 V HN 0.433 nan 8.190 nan 0.000 0.437 32 D N 0.934 121.255 120.400 -0.131 0.000 2.304 32 D HA 0.447 5.057 4.640 -0.051 0.000 0.250 32 D C -0.396 175.801 176.300 -0.172 0.000 1.107 32 D CA -0.126 53.809 54.000 -0.109 0.000 0.885 32 D CB 0.998 41.740 40.800 -0.096 0.000 1.192 32 D HN 0.654 nan 8.370 nan 0.000 0.436 33 I N 3.348 123.794 120.570 -0.206 0.000 2.307 33 I HA 0.117 4.257 4.170 -0.051 0.000 0.287 33 I C -0.085 175.816 176.117 -0.361 0.000 1.054 33 I CA -0.634 60.444 61.300 -0.370 0.000 1.218 33 I CB 0.952 38.580 38.000 -0.620 0.000 1.398 33 I HN 0.366 nan 8.210 nan 0.000 0.475 34 D N 5.254 125.501 120.400 -0.254 0.000 2.374 34 D HA 0.011 4.621 4.640 -0.051 0.000 0.240 34 D C 1.489 177.676 176.300 -0.188 0.000 1.229 34 D CA -0.185 53.718 54.000 -0.162 0.000 0.895 34 D CB 1.175 41.929 40.800 -0.077 0.000 1.046 34 D HN 0.662 nan 8.370 nan 0.000 0.498 35 T N 1.484 115.900 114.554 -0.229 0.000 2.803 35 T HA -0.221 4.098 4.350 -0.051 0.000 0.269 35 T C 1.546 176.167 174.700 -0.131 0.000 1.052 35 T CA 1.084 63.082 62.100 -0.170 0.000 1.136 35 T CB -0.318 68.478 68.868 -0.121 0.000 0.864 35 T HN 0.489 nan 8.240 nan 0.000 0.467 36 H N 0.733 119.822 119.070 0.032 0.000 2.470 36 H HA 0.110 4.636 4.556 -0.051 0.000 0.289 36 H C 2.223 177.562 175.328 0.019 0.000 1.033 36 H CA 1.584 57.653 56.048 0.035 0.000 1.331 36 H CB -0.268 29.506 29.762 0.020 0.000 1.414 36 H HN 0.452 nan 8.280 nan 0.000 0.545 37 T N 0.457 115.064 114.554 0.089 0.000 3.035 37 T HA 0.200 4.519 4.350 -0.051 0.000 0.259 37 T C 1.144 175.862 174.700 0.031 0.000 1.078 37 T CA 0.334 62.462 62.100 0.047 0.000 1.132 37 T CB -0.051 68.826 68.868 0.015 0.000 0.900 37 T HN 0.321 nan 8.240 nan 0.000 0.480 38 A N 1.961 124.794 122.820 0.022 0.000 2.498 38 A HA 0.400 4.689 4.320 -0.051 0.000 0.239 38 A C 0.287 177.906 177.584 0.059 0.000 1.068 38 A CA 0.077 52.147 52.037 0.055 0.000 0.766 38 A CB 0.141 19.212 19.000 0.118 0.000 1.003 38 A HN 0.313 nan 8.150 nan 0.000 0.497 39 K N 1.866 122.296 120.400 0.049 0.000 2.324 39 K HA 0.353 4.643 4.320 -0.051 0.000 0.253 39 K C -1.044 175.559 176.600 0.005 0.000 0.932 39 K CA -0.627 55.678 56.287 0.030 0.000 0.799 39 K CB 1.137 33.652 32.500 0.026 0.000 1.154 39 K HN 0.730 nan 8.250 nan 0.000 0.425 40 Y N 2.738 122.959 120.300 -0.131 0.000 2.610 40 Y HA -0.030 4.490 4.550 -0.051 0.000 0.332 40 Y C -0.345 175.497 175.900 -0.096 0.000 1.201 40 Y CA 0.419 58.414 58.100 -0.175 0.000 1.465 40 Y CB 0.686 39.043 38.460 -0.171 0.000 1.283 40 Y HN 0.551 nan 8.280 nan 0.000 0.563 41 D N 8.138 128.069 120.400 -0.782 0.000 2.454 41 D HA 0.301 4.910 4.640 -0.051 0.000 0.247 41 D C -2.223 173.571 176.300 -0.843 0.000 1.129 41 D CA -2.573 51.058 54.000 -0.615 0.000 0.877 41 D CB 1.831 42.469 40.800 -0.271 0.000 1.082 41 D HN 0.326 nan 8.370 nan 0.000 0.537 42 P HA -0.091 nan 4.420 nan 0.000 0.225 42 P C 1.165 178.346 177.300 -0.198 0.000 1.148 42 P CA 0.768 63.610 63.100 -0.430 0.000 0.779 42 P CB 0.246 31.844 31.700 -0.171 0.000 0.780 43 S N -1.484 114.111 115.700 -0.174 0.000 2.522 43 S HA -0.001 4.438 4.470 -0.051 0.000 0.227 43 S C 0.792 175.354 174.600 -0.063 0.000 0.986 43 S CA 0.121 58.269 58.200 -0.088 0.000 0.929 43 S CB -1.169 61.992 63.200 -0.066 0.000 0.769 43 S HN 0.046 nan 8.310 nan 0.000 0.529 44 L N 2.239 123.410 121.223 -0.087 0.000 2.455 44 L HA 0.252 4.561 4.340 -0.051 0.000 0.272 44 L C 0.542 177.419 176.870 0.011 0.000 1.174 44 L CA -0.085 54.746 54.840 -0.015 0.000 0.869 44 L CB 0.446 42.507 42.059 0.002 0.000 1.130 44 L HN 0.147 nan 8.230 nan 0.000 0.474 45 K N 3.889 124.306 120.400 0.029 0.000 2.098 45 K HA 0.378 4.667 4.320 -0.051 0.000 0.244 45 K C -2.271 174.359 176.600 0.050 0.000 1.014 45 K CA -1.703 54.599 56.287 0.025 0.000 0.917 45 K CB 0.445 32.948 32.500 0.006 0.000 1.072 45 K HN 0.269 nan 8.250 nan 0.000 0.477 46 P HA -0.052 nan 4.420 nan 0.000 0.265 46 P C -0.766 176.550 177.300 0.026 0.000 1.193 46 P CA 0.076 63.201 63.100 0.042 0.000 0.765 46 P CB 0.416 32.125 31.700 0.015 0.000 0.823 47 L N 2.598 123.852 121.223 0.051 0.000 2.367 47 L HA 0.299 4.609 4.340 -0.051 0.000 0.275 47 L C 0.142 176.959 176.870 -0.088 0.000 1.129 47 L CA 0.058 54.873 54.840 -0.042 0.000 0.839 47 L CB 0.595 42.627 42.059 -0.045 0.000 1.133 47 L HN 0.309 nan 8.230 nan 0.000 0.453 48 S N 4.157 119.775 115.700 -0.138 0.000 2.640 48 S HA 0.503 4.942 4.470 -0.051 0.000 0.320 48 S C -0.832 173.635 174.600 -0.221 0.000 1.097 48 S CA -0.606 57.506 58.200 -0.146 0.000 1.092 48 S CB 1.095 64.229 63.200 -0.109 0.000 0.988 48 S HN 0.399 nan 8.310 nan 0.000 0.470 49 V N 5.210 124.961 119.914 -0.271 0.000 2.313 49 V HA 0.441 4.530 4.120 -0.051 0.000 0.278 49 V C -0.179 175.669 176.094 -0.409 0.000 1.017 49 V CA -0.555 61.468 62.300 -0.460 0.000 0.823 49 V CB 1.258 32.740 31.823 -0.569 0.000 1.010 49 V HN 0.868 nan 8.190 nan 0.000 0.443 50 S N 4.818 120.336 115.700 -0.303 0.000 2.505 50 S HA 0.457 4.897 4.470 -0.051 0.000 0.280 50 S C 0.108 174.758 174.600 0.084 0.000 1.197 50 S CA -0.426 57.707 58.200 -0.111 0.000 1.138 50 S CB 0.072 63.243 63.200 -0.048 0.000 1.010 50 S HN 0.743 nan 8.310 nan 0.000 0.480 51 Y N 1.132 121.413 120.300 -0.031 0.000 2.555 51 Y HA 0.041 4.562 4.550 -0.048 0.000 0.259 51 Y C 2.048 177.944 175.900 -0.006 0.000 1.179 51 Y CA -0.618 57.467 58.100 -0.025 0.000 1.230 51 Y CB 0.397 38.837 38.460 -0.033 0.000 1.146 51 Y HN 0.597 nan 8.280 nan 0.000 0.526 52 D N 0.609 121.089 120.400 0.133 0.000 2.218 52 D HA -0.230 4.379 4.640 -0.051 0.000 0.204 52 D C 1.371 177.715 176.300 0.073 0.000 0.976 52 D CA 1.177 55.224 54.000 0.079 0.000 0.853 52 D CB 0.104 40.929 40.800 0.041 0.000 0.939 52 D HN 0.312 nan 8.370 nan 0.000 0.481 53 Q N 0.193 120.043 119.800 0.082 0.000 2.280 53 Q HA 0.365 4.674 4.340 -0.051 0.000 0.201 53 Q C -0.057 176.002 176.000 0.098 0.000 0.890 53 Q CA -0.141 55.706 55.803 0.073 0.000 0.947 53 Q CB 0.561 29.334 28.738 0.059 0.000 1.081 53 Q HN 0.365 nan 8.270 nan 0.000 0.502 54 A N 0.149 123.039 122.820 0.117 0.000 2.540 54 A HA 0.236 4.525 4.320 -0.051 0.000 0.239 54 A C -0.176 177.561 177.584 0.255 0.000 1.061 54 A CA 0.483 52.622 52.037 0.169 0.000 0.758 54 A CB 0.228 19.292 19.000 0.108 0.000 0.991 54 A HN 0.215 nan 8.150 nan 0.000 0.502 55 T N 2.702 117.462 114.554 0.343 0.000 2.991 55 T HA 0.432 4.752 4.350 -0.051 0.000 0.347 55 T C 0.218 175.000 174.700 0.137 0.000 1.122 55 T CA -0.056 62.169 62.100 0.208 0.000 1.062 55 T CB 0.463 69.409 68.868 0.130 0.000 1.043 55 T HN 0.935 nan 8.240 nan 0.000 0.491 56 S N 3.104 118.739 115.700 -0.108 0.000 2.592 56 S HA 0.541 4.980 4.470 -0.051 0.000 0.271 56 S C 0.828 175.285 174.600 -0.237 0.000 1.326 56 S CA -0.798 57.061 58.200 -0.568 0.000 1.024 56 S CB 0.939 63.813 63.200 -0.543 0.000 0.921 56 S HN 0.581 nan 8.310 nan 0.000 0.527 57 L N 0.300 121.392 121.223 -0.219 0.000 2.641 57 L HA 0.395 4.704 4.340 -0.051 0.000 0.207 57 L C 0.622 177.471 176.870 -0.035 0.000 1.049 57 L CA -0.175 54.613 54.840 -0.086 0.000 0.866 57 L CB 0.076 42.103 42.059 -0.053 0.000 1.264 57 L HN 0.862 nan 8.230 nan 0.000 0.483 58 R N -0.550 119.925 120.500 -0.041 0.000 2.728 58 R HA 0.565 4.875 4.340 -0.051 0.000 0.274 58 R C -1.512 174.744 176.300 -0.074 0.000 1.030 58 R CA -0.613 55.489 56.100 0.003 0.000 0.876 58 R CB 1.518 31.803 30.300 -0.024 0.000 1.259 58 R HN -0.033 nan 8.270 nan 0.000 0.468 59 I N 1.368 121.857 120.570 -0.135 0.000 2.474 59 I HA 0.628 4.768 4.170 -0.051 0.000 0.294 59 I C -1.622 174.399 176.117 -0.160 0.000 1.005 59 I CA -1.503 59.636 61.300 -0.268 0.000 1.113 59 I CB 1.854 39.487 38.000 -0.611 0.000 1.289 59 I HN 0.704 nan 8.210 nan 0.000 0.436 60 L N 7.925 129.092 121.223 -0.093 0.000 2.408 60 L HA 0.522 4.831 4.340 -0.051 0.000 0.268 60 L C -1.249 175.632 176.870 0.017 0.000 0.986 60 L CA -0.318 54.494 54.840 -0.047 0.000 0.820 60 L CB 1.752 43.788 42.059 -0.039 0.000 1.303 60 L HN 0.591 nan 8.230 nan 0.000 0.411 61 N N 2.756 121.459 118.700 0.004 0.000 2.437 61 N HA 0.143 4.853 4.740 -0.051 0.000 0.243 61 N C -0.242 175.276 175.510 0.014 0.000 1.041 61 N CA -0.204 52.874 53.050 0.046 0.000 0.940 61 N CB 0.720 39.212 38.487 0.009 0.000 1.133 61 N HN 0.801 nan 8.380 nan 0.000 0.506 62 N N 2.955 121.671 118.700 0.027 0.000 2.268 62 N HA 0.150 4.860 4.740 -0.051 0.000 0.204 62 N C 1.051 176.462 175.510 -0.167 0.000 1.124 62 N CA 0.270 53.309 53.050 -0.017 0.000 0.838 62 N CB 0.087 38.607 38.487 0.055 0.000 0.994 62 N HN 0.632 nan 8.380 nan 0.000 0.489 63 G N -0.529 108.185 108.800 -0.143 0.000 2.199 63 G HA2 -0.348 3.582 3.960 -0.051 0.000 0.254 63 G HA3 -0.348 3.582 3.960 -0.051 0.000 0.254 63 G C 0.574 175.290 174.900 -0.307 0.000 0.982 63 G CA 0.731 45.673 45.100 -0.263 0.000 0.632 63 G HN 0.634 nan 8.290 nan 0.000 0.529 64 H N -0.591 118.572 119.070 0.156 0.000 3.067 64 H HA 0.676 5.238 4.556 0.011 0.000 0.241 64 H C 1.157 176.616 175.328 0.218 0.000 0.961 64 H CA 0.942 57.141 56.048 0.251 0.000 1.123 64 H CB 0.896 30.753 29.762 0.158 0.000 1.448 64 H HN 1.043 nan 8.280 nan 0.000 0.457 65 A N 0.458 123.405 122.820 0.212 0.000 2.552 65 A HA 0.491 4.780 4.320 -0.051 0.000 0.308 65 A C -1.886 175.812 177.584 0.191 0.000 1.114 65 A CA -0.712 51.401 52.037 0.126 0.000 0.610 65 A CB 0.323 19.305 19.000 -0.031 0.000 1.402 65 A HN 0.180 nan 8.150 nan 0.000 0.563 66 F N 0.110 120.160 119.950 0.168 0.000 2.540 66 F HA 0.756 5.239 4.527 -0.073 0.000 0.317 66 F C -0.685 175.131 175.800 0.027 0.000 1.104 66 F CA -0.960 57.056 58.000 0.027 0.000 0.913 66 F CB 1.196 40.146 39.000 -0.084 0.000 1.170 66 F HN 0.476 nan 8.300 nan 0.000 0.450 67 N N 2.263 121.020 118.700 0.096 0.000 2.400 67 N HA 0.535 5.245 4.740 -0.051 0.000 0.288 67 N C -1.556 173.876 175.510 -0.129 0.000 1.024 67 N CA -0.966 52.072 53.050 -0.020 0.000 0.894 67 N CB 2.499 40.968 38.487 -0.030 0.000 1.173 67 N HN 0.455 nan 8.380 nan 0.000 0.487 68 V N 2.711 122.398 119.914 -0.379 0.000 2.348 68 V HA 0.135 4.224 4.120 -0.051 0.000 0.270 68 V C -0.040 175.832 176.094 -0.369 0.000 1.037 68 V CA -0.402 61.560 62.300 -0.563 0.000 0.872 68 V CB 0.539 31.638 31.823 -1.207 0.000 1.002 68 V HN 0.658 nan 8.190 nan 0.000 0.464 69 E N 4.373 124.421 120.200 -0.253 0.000 2.277 69 E HA 0.586 4.906 4.350 -0.051 0.000 0.274 69 E C -1.239 175.216 176.600 -0.242 0.000 1.022 69 E CA -0.310 56.027 56.400 -0.104 0.000 0.853 69 E CB 1.455 31.114 29.700 -0.069 0.000 1.086 69 E HN 0.479 nan 8.360 nan 0.000 0.397 70 F N 0.485 120.438 119.950 0.005 0.000 2.579 70 F HA 0.172 4.669 4.527 -0.050 0.000 0.324 70 F C 0.123 175.955 175.800 0.053 0.000 1.058 70 F CA -1.200 56.822 58.000 0.038 0.000 0.944 70 F CB 1.334 40.352 39.000 0.031 0.000 1.245 70 F HN 0.326 nan 8.300 nan 0.000 0.477 71 D N 1.288 121.824 120.400 0.228 0.000 2.344 71 D HA 0.103 4.712 4.640 -0.051 0.000 0.253 71 D C -0.150 176.272 176.300 0.202 0.000 1.255 71 D CA -0.252 53.849 54.000 0.167 0.000 0.894 71 D CB 0.313 41.182 40.800 0.117 0.000 1.067 71 D HN 0.480 nan 8.370 nan 0.000 0.492 72 D N 1.327 121.866 120.400 0.232 0.000 2.615 72 D HA -0.028 4.582 4.640 -0.051 0.000 0.236 72 D C 0.777 177.255 176.300 0.297 0.000 1.233 72 D CA -0.246 53.921 54.000 0.278 0.000 0.829 72 D CB -0.289 40.791 40.800 0.465 0.000 1.024 72 D HN 0.212 nan 8.370 nan 0.000 0.490 73 S N -1.227 114.593 115.700 0.199 0.000 2.562 73 S HA 0.045 4.485 4.470 -0.051 0.000 0.221 73 S C 0.696 175.379 174.600 0.137 0.000 0.975 73 S CA -0.045 58.258 58.200 0.172 0.000 0.918 73 S CB -0.023 63.247 63.200 0.116 0.000 0.772 73 S HN 0.283 nan 8.310 nan 0.000 0.531 74 Q N 0.026 119.894 119.800 0.113 0.000 2.501 74 Q HA 0.369 4.679 4.340 -0.051 0.000 0.288 74 Q C -1.804 174.218 176.000 0.038 0.000 1.051 74 Q CA -0.890 54.955 55.803 0.070 0.000 0.788 74 Q CB 1.200 29.973 28.738 0.058 0.000 1.469 74 Q HN 0.064 nan 8.270 nan 0.000 0.416 75 D N 1.743 122.148 120.400 0.008 0.000 2.470 75 D HA 0.109 4.718 4.640 -0.051 0.000 0.226 75 D C -0.052 176.249 176.300 0.001 0.000 1.196 75 D CA 0.472 54.457 54.000 -0.025 0.000 0.979 75 D CB 0.633 41.409 40.800 -0.040 0.000 1.059 75 D HN 0.344 nan 8.370 nan 0.000 0.515 76 K N 0.624 121.034 120.400 0.017 0.000 2.494 76 K HA 0.288 4.577 4.320 -0.051 0.000 0.244 76 K C 0.558 177.191 176.600 0.054 0.000 1.137 76 K CA -0.280 56.032 56.287 0.041 0.000 0.872 76 K CB 0.187 32.726 32.500 0.064 0.000 1.456 76 K HN 0.135 nan 8.250 nan 0.000 0.435 77 A N 2.846 125.701 122.820 0.058 0.000 2.350 77 A HA 0.406 4.696 4.320 -0.051 0.000 0.293 77 A C -0.119 177.552 177.584 0.146 0.000 1.231 77 A CA -0.355 51.754 52.037 0.120 0.000 0.883 77 A CB -0.407 18.542 19.000 -0.085 0.000 1.133 77 A HN 0.214 nan 8.150 nan 0.000 0.533 78 V N 1.350 121.368 119.914 0.174 0.000 3.040 78 V HA 0.789 4.878 4.120 -0.051 0.000 0.312 78 V C -0.590 175.517 176.094 0.022 0.000 1.115 78 V CA -1.046 61.311 62.300 0.096 0.000 0.998 78 V CB 1.813 33.631 31.823 -0.009 0.000 1.042 78 V HN 0.809 nan 8.190 nan 0.000 0.433 79 L N 2.385 123.561 121.223 -0.079 0.000 2.341 79 L HA 0.772 5.082 4.340 -0.051 0.000 0.278 79 L C -0.532 176.228 176.870 -0.183 0.000 1.005 79 L CA -0.405 54.269 54.840 -0.278 0.000 0.818 79 L CB 1.740 43.394 42.059 -0.676 0.000 1.259 79 L HN 0.966 nan 8.230 nan 0.000 0.418 80 K N 2.539 122.830 120.400 -0.182 0.000 2.499 80 K HA 0.815 5.105 4.320 -0.051 0.000 0.277 80 K C -0.310 176.207 176.600 -0.139 0.000 1.025 80 K CA -0.254 55.965 56.287 -0.114 0.000 0.900 80 K CB 1.854 34.312 32.500 -0.072 0.000 1.494 80 K HN 0.829 nan 8.250 nan 0.000 0.442 81 G N -0.031 108.713 108.800 -0.093 0.000 2.642 81 G HA2 0.127 4.057 3.960 -0.051 0.000 0.231 81 G HA3 0.127 4.057 3.960 -0.051 0.000 0.231 81 G C 0.498 175.338 174.900 -0.100 0.000 1.338 81 G CA -0.025 45.029 45.100 -0.077 0.000 0.883 81 G HN 1.377 nan 8.290 nan 0.000 0.570 82 G N -0.912 107.867 108.800 -0.035 0.000 2.583 82 G HA2 -0.056 3.873 3.960 -0.051 0.000 0.292 82 G HA3 -0.056 3.873 3.960 -0.051 0.000 0.292 82 G C -0.357 174.547 174.900 0.006 0.000 1.203 82 G CA 1.654 46.767 45.100 0.020 0.000 0.987 82 G HN 1.588 nan 8.290 nan 0.000 0.554 83 P HA 0.239 nan 4.420 nan 0.000 0.255 83 P C 0.757 178.018 177.300 -0.065 0.000 1.248 83 P CA 0.265 63.350 63.100 -0.024 0.000 0.807 83 P CB 0.040 31.735 31.700 -0.009 0.000 1.150 84 L N 0.715 121.865 121.223 -0.122 0.000 2.371 84 L HA 0.303 4.612 4.340 -0.051 0.000 0.272 84 L C 0.148 177.027 176.870 0.015 0.000 1.124 84 L CA -0.152 54.630 54.840 -0.097 0.000 0.816 84 L CB 0.153 42.063 42.059 -0.248 0.000 1.129 84 L HN -0.256 nan 8.230 nan 0.000 0.448 85 D N 2.377 122.836 120.400 0.098 0.000 2.381 85 D HA 0.595 5.204 4.640 -0.051 0.000 0.235 85 D C 0.455 176.804 176.300 0.081 0.000 1.068 85 D CA 0.442 54.480 54.000 0.064 0.000 0.832 85 D CB 1.783 42.608 40.800 0.042 0.000 1.101 85 D HN 0.780 nan 8.370 nan 0.000 0.515 86 G N 1.970 110.785 108.800 0.024 0.000 2.587 86 G HA2 -0.126 3.804 3.960 -0.051 0.000 0.212 86 G HA3 -0.126 3.804 3.960 -0.051 0.000 0.212 86 G C -0.594 174.309 174.900 0.004 0.000 1.327 86 G CA -0.751 44.330 45.100 -0.033 0.000 0.898 86 G HN 0.483 nan 8.290 nan 0.000 0.551 87 T N 0.565 115.062 114.554 -0.093 0.000 2.823 87 T HA 0.637 4.957 4.350 -0.051 0.000 0.279 87 T C -0.997 173.597 174.700 -0.178 0.000 0.998 87 T CA -0.055 62.003 62.100 -0.069 0.000 0.994 87 T CB 1.366 70.164 68.868 -0.116 0.000 0.960 87 T HN 0.498 nan 8.240 nan 0.000 0.448 88 Y N 1.401 121.581 120.300 -0.200 0.000 2.364 88 Y HA 0.518 5.036 4.550 -0.052 0.000 0.340 88 Y C 0.615 176.382 175.900 -0.221 0.000 0.975 88 Y CA -1.092 56.880 58.100 -0.212 0.000 1.089 88 Y CB 1.572 39.933 38.460 -0.165 0.000 1.192 88 Y HN 0.363 nan 8.280 nan 0.000 0.454 89 R N 3.272 123.563 120.500 -0.348 0.000 2.312 89 R HA 0.403 4.712 4.340 -0.051 0.000 0.311 89 R C -1.156 175.030 176.300 -0.190 0.000 1.004 89 R CA -1.020 54.855 56.100 -0.375 0.000 0.902 89 R CB 0.816 30.628 30.300 -0.813 0.000 1.073 89 R HN 0.699 nan 8.270 nan 0.000 0.457 90 L N 5.788 126.989 121.223 -0.037 0.000 2.462 90 L HA 0.100 4.409 4.340 -0.051 0.000 0.272 90 L C 0.442 177.255 176.870 -0.095 0.000 1.166 90 L CA 0.849 55.532 54.840 -0.261 0.000 0.880 90 L CB 0.683 42.452 42.059 -0.484 0.000 1.142 90 L HN 0.864 nan 8.230 nan 0.000 0.473 91 I N 2.556 123.140 120.570 0.024 0.000 3.883 91 I HA 0.186 4.326 4.170 -0.051 0.000 0.305 91 I C -0.303 175.940 176.117 0.209 0.000 1.247 91 I CA 0.083 61.516 61.300 0.222 0.000 1.350 91 I CB 0.258 38.477 38.000 0.364 0.000 1.194 91 I HN 0.909 nan 8.210 nan 0.000 0.441 92 Q N 0.450 120.334 119.800 0.139 0.000 2.829 92 Q HA 0.367 4.676 4.340 -0.051 0.000 0.296 92 Q C -1.345 174.778 176.000 0.206 0.000 0.893 92 Q CA -0.824 55.108 55.803 0.215 0.000 0.772 92 Q CB 1.210 30.012 28.738 0.106 0.000 1.489 92 Q HN 0.144 nan 8.270 nan 0.000 0.420 93 F N -1.123 118.942 119.950 0.192 0.000 2.613 93 F HA 0.935 5.436 4.527 -0.044 0.000 0.310 93 F C -1.007 174.792 175.800 -0.002 0.000 1.085 93 F CA -0.540 57.470 58.000 0.017 0.000 0.945 93 F CB 1.920 40.889 39.000 -0.052 0.000 1.298 93 F HN 0.914 nan 8.300 nan 0.000 0.455 94 H N -0.519 118.621 119.070 0.117 0.000 2.918 94 H HA 0.651 5.180 4.556 -0.045 0.000 0.303 94 H C -2.261 172.878 175.328 -0.316 0.000 1.380 94 H CA -1.127 54.834 56.048 -0.146 0.000 1.134 94 H CB 1.684 31.368 29.762 -0.130 0.000 1.842 94 H HN 0.656 nan 8.280 nan 0.000 0.533 95 F N -0.436 119.452 119.950 -0.104 0.000 2.640 95 F HA 0.528 5.021 4.527 -0.058 0.000 0.324 95 F C 0.069 175.905 175.800 0.060 0.000 1.077 95 F CA -0.679 57.366 58.000 0.075 0.000 0.965 95 F CB 1.818 41.019 39.000 0.335 0.000 1.351 95 F HN 0.422 nan 8.300 nan 0.000 0.487 96 H N -0.224 119.202 119.070 0.594 0.000 2.679 96 H HA 0.377 4.906 4.556 -0.045 0.000 0.360 96 H C -1.563 174.100 175.328 0.558 0.000 1.105 96 H CA -0.919 55.342 56.048 0.354 0.000 1.196 96 H CB 2.240 32.164 29.762 0.270 0.000 1.636 96 H HN 0.809 nan 8.280 nan 0.000 0.531 97 W N 1.465 123.012 121.300 0.410 0.000 3.018 97 W HA 0.688 5.306 4.660 -0.069 0.000 0.352 97 W C -0.797 175.933 176.519 0.352 0.000 1.230 97 W CA -1.293 56.247 57.345 0.326 0.000 1.162 97 W CB 0.497 30.155 29.460 0.331 0.000 1.483 97 W HN 0.698 nan 8.180 nan 0.000 0.584 98 G N -0.268 108.815 108.800 0.471 0.000 2.705 98 G HA2 0.430 4.360 3.960 -0.051 0.000 0.299 98 G HA3 0.430 4.360 3.960 -0.051 0.000 0.299 98 G C 0.214 175.346 174.900 0.387 0.000 1.315 98 G CA -0.413 44.930 45.100 0.405 0.000 1.045 98 G HN 0.930 nan 8.290 nan 0.000 0.517 99 S N -1.452 114.431 115.700 0.306 0.000 2.501 99 S HA 0.276 4.715 4.470 -0.051 0.000 0.220 99 S C 0.595 175.304 174.600 0.181 0.000 0.997 99 S CA 0.175 58.516 58.200 0.236 0.000 0.919 99 S CB -0.096 63.222 63.200 0.197 0.000 0.778 99 S HN 0.202 nan 8.310 nan 0.000 0.523 100 L N 1.301 122.626 121.223 0.169 0.000 2.359 100 L HA 0.502 4.812 4.340 -0.051 0.000 0.256 100 L C 0.025 176.950 176.870 0.092 0.000 1.026 100 L CA -0.384 54.522 54.840 0.111 0.000 0.828 100 L CB 1.345 43.458 42.059 0.090 0.000 1.406 100 L HN -0.054 nan 8.230 nan 0.000 0.413 101 D N 1.152 121.585 120.400 0.055 0.000 2.263 101 D HA -0.069 4.540 4.640 -0.051 0.000 0.208 101 D C 1.708 178.014 176.300 0.010 0.000 0.971 101 D CA 1.257 55.278 54.000 0.035 0.000 0.867 101 D CB 0.244 41.053 40.800 0.015 0.000 0.929 101 D HN 0.839 nan 8.370 nan 0.000 0.492 102 G N -0.118 108.683 108.800 0.002 0.000 2.848 102 G HA2 -0.038 3.891 3.960 -0.051 0.000 0.208 102 G HA3 -0.038 3.891 3.960 -0.051 0.000 0.208 102 G C 0.450 175.306 174.900 -0.073 0.000 1.152 102 G CA 0.059 45.137 45.100 -0.038 0.000 0.789 102 G HN 0.369 nan 8.290 nan 0.000 0.531 103 Q N -3.447 116.315 119.800 -0.063 0.000 2.534 103 Q HA 0.593 4.903 4.340 -0.051 0.000 0.290 103 Q C 0.067 175.931 176.000 -0.227 0.000 0.991 103 Q CA -0.498 55.180 55.803 -0.209 0.000 0.783 103 Q CB 1.450 30.127 28.738 -0.101 0.000 1.470 103 Q HN 0.370 nan 8.270 nan 0.000 0.406 104 G N 0.563 108.967 108.800 -0.660 0.000 3.505 104 G HA2 -0.154 3.776 3.960 -0.051 0.000 0.210 104 G HA3 -0.154 3.776 3.960 -0.051 0.000 0.210 104 G C 0.057 174.779 174.900 -0.296 0.000 1.047 104 G CA 0.101 44.964 45.100 -0.395 0.000 0.884 104 G HN 1.123 nan 8.290 nan 0.000 0.434 105 S N 0.526 116.114 115.700 -0.186 0.000 2.603 105 S HA 0.594 5.033 4.470 -0.051 0.000 0.268 105 S C 0.829 175.426 174.600 -0.004 0.000 1.317 105 S CA 0.607 58.868 58.200 0.101 0.000 1.012 105 S CB 2.058 65.478 63.200 0.367 0.000 0.926 105 S HN 0.380 nan 8.310 nan 0.000 0.539 106 E N 0.596 120.894 120.200 0.165 0.000 2.079 106 E HA 0.040 4.360 4.350 -0.051 0.000 0.191 106 E C -0.091 176.510 176.600 0.002 0.000 0.961 106 E CA 0.454 56.910 56.400 0.092 0.000 0.823 106 E CB -0.181 29.516 29.700 -0.004 0.000 0.789 106 E HN 0.767 nan 8.360 nan 0.000 0.459 107 H N 0.689 119.875 119.070 0.193 0.000 2.615 107 H HA 0.141 4.667 4.556 -0.051 0.000 0.363 107 H C 0.054 175.542 175.328 0.267 0.000 1.148 107 H CA 0.462 56.630 56.048 0.200 0.000 1.401 107 H CB 0.958 30.878 29.762 0.262 0.000 1.461 107 H HN 0.028 nan 8.280 nan 0.000 0.588 108 T N -1.079 113.601 114.554 0.209 0.000 2.916 108 T HA 0.601 4.921 4.350 -0.051 0.000 0.292 108 T C -0.891 173.789 174.700 -0.033 0.000 1.055 108 T CA -1.029 61.090 62.100 0.032 0.000 1.009 108 T CB 1.250 70.089 68.868 -0.049 0.000 1.118 108 T HN 0.270 nan 8.240 nan 0.000 0.497 109 V N 2.316 122.152 119.914 -0.129 0.000 2.349 109 V HA 0.365 4.455 4.120 -0.051 0.000 0.284 109 V C -0.495 175.508 176.094 -0.151 0.000 1.014 109 V CA -0.631 61.565 62.300 -0.173 0.000 0.826 109 V CB 0.608 32.368 31.823 -0.104 0.000 1.009 109 V HN 1.109 nan 8.190 nan 0.000 0.431 110 D N 4.696 125.006 120.400 -0.150 0.000 2.723 110 D HA -0.170 4.439 4.640 -0.051 0.000 0.236 110 D C 1.030 177.278 176.300 -0.087 0.000 1.138 110 D CA 0.913 54.856 54.000 -0.094 0.000 0.676 110 D CB -0.457 40.308 40.800 -0.059 0.000 1.069 110 D HN 0.801 nan 8.370 nan 0.000 0.430 111 K N -2.684 117.658 120.400 -0.096 0.000 3.547 111 K HA -0.260 4.030 4.320 -0.051 0.000 0.309 111 K C 0.540 177.067 176.600 -0.122 0.000 1.324 111 K CA 1.327 57.561 56.287 -0.089 0.000 0.988 111 K CB -1.432 31.029 32.500 -0.065 0.000 1.261 111 K HN 0.615 nan 8.250 nan 0.000 0.444 112 K N 2.354 122.655 120.400 -0.166 0.000 2.322 112 K HA 0.145 4.434 4.320 -0.051 0.000 0.283 112 K C -0.471 175.946 176.600 -0.305 0.000 1.042 112 K CA 0.019 56.154 56.287 -0.254 0.000 0.958 112 K CB 0.535 32.834 32.500 -0.334 0.000 0.984 112 K HN -0.023 nan 8.250 nan 0.000 0.473 113 K N 3.627 123.845 120.400 -0.303 0.000 2.185 113 K HA 0.190 4.480 4.320 -0.051 0.000 0.269 113 K C -0.897 175.510 176.600 -0.322 0.000 0.987 113 K CA -0.622 55.500 56.287 -0.274 0.000 0.865 113 K CB 0.916 33.243 32.500 -0.288 0.000 1.090 113 K HN 0.398 nan 8.250 nan 0.000 0.450 114 Y N 0.033 120.213 120.300 -0.200 0.000 2.392 114 Y HA 0.169 4.688 4.550 -0.052 0.000 0.323 114 Y C 1.448 177.322 175.900 -0.044 0.000 1.291 114 Y CA -0.097 57.941 58.100 -0.105 0.000 1.345 114 Y CB 1.015 39.451 38.460 -0.041 0.000 1.320 114 Y HN 0.736 nan 8.280 nan 0.000 0.518 115 A N 0.798 123.732 122.820 0.190 0.000 2.015 115 A HA 0.354 4.644 4.320 -0.051 0.000 0.219 115 A C 0.775 178.483 177.584 0.207 0.000 1.163 115 A CA 1.627 53.744 52.037 0.134 0.000 0.646 115 A CB -0.547 18.514 19.000 0.101 0.000 0.806 115 A HN 0.761 nan 8.150 nan 0.000 0.448 116 A N -1.810 121.182 122.820 0.287 0.000 2.540 116 A HA 0.662 4.952 4.320 -0.051 0.000 0.291 116 A C -1.066 176.767 177.584 0.415 0.000 1.083 116 A CA -0.231 52.038 52.037 0.386 0.000 0.650 116 A CB 0.689 19.933 19.000 0.406 0.000 1.292 116 A HN 0.211 nan 8.150 nan 0.000 0.435 117 E N -0.013 120.452 120.200 0.441 0.000 2.291 117 E HA 0.493 4.813 4.350 -0.051 0.000 0.276 117 E C -2.015 174.686 176.600 0.168 0.000 0.896 117 E CA -0.647 55.924 56.400 0.284 0.000 0.774 117 E CB 1.753 31.589 29.700 0.227 0.000 1.227 117 E HN 0.768 nan 8.360 nan 0.000 0.413 118 L N 4.628 125.885 121.223 0.057 0.000 2.292 118 L HA 0.412 4.721 4.340 -0.051 0.000 0.284 118 L C -1.424 175.367 176.870 -0.130 0.000 1.065 118 L CA -0.015 54.662 54.840 -0.272 0.000 0.806 118 L CB 0.885 42.778 42.059 -0.277 0.000 1.175 118 L HN 0.620 nan 8.230 nan 0.000 0.431 119 H N 5.641 124.528 119.070 -0.305 0.000 2.708 119 H HA 0.448 4.973 4.556 -0.052 0.000 0.320 119 H C -1.044 174.166 175.328 -0.196 0.000 0.991 119 H CA -0.837 55.100 56.048 -0.185 0.000 1.243 119 H CB 1.351 30.988 29.762 -0.207 0.000 1.446 119 H HN 0.504 nan 8.280 nan 0.000 0.502 120 L N 4.731 125.991 121.223 0.061 0.000 2.262 120 L HA 0.262 4.571 4.340 -0.051 0.000 0.288 120 L C -0.391 176.444 176.870 -0.058 0.000 1.035 120 L CA -0.727 54.126 54.840 0.022 0.000 0.820 120 L CB 1.107 43.228 42.059 0.104 0.000 1.204 120 L HN 0.355 nan 8.230 nan 0.000 0.424 121 V N 2.826 122.676 119.914 -0.106 0.000 2.432 121 V HA 0.342 4.432 4.120 -0.051 0.000 0.275 121 V C -0.438 175.547 176.094 -0.183 0.000 1.043 121 V CA -0.588 61.700 62.300 -0.020 0.000 0.925 121 V CB 0.793 32.724 31.823 0.180 0.000 0.985 121 V HN 0.631 nan 8.190 nan 0.000 0.466 122 H N 3.215 122.378 119.070 0.156 0.000 2.768 122 H HA 0.643 5.170 4.556 -0.048 0.000 0.371 122 H C -0.789 174.751 175.328 0.354 0.000 1.151 122 H CA -0.733 55.426 56.048 0.184 0.000 1.165 122 H CB 1.549 31.368 29.762 0.095 0.000 1.722 122 H HN 0.784 nan 8.280 nan 0.000 0.543 123 W N 0.971 122.476 121.300 0.342 0.000 2.666 123 W HA 0.435 5.064 4.660 -0.052 0.000 0.334 123 W C -0.625 175.876 176.519 -0.031 0.000 1.051 123 W CA -0.919 56.544 57.345 0.196 0.000 1.224 123 W CB 0.907 30.468 29.460 0.169 0.000 1.405 123 W HN 0.456 nan 8.180 nan 0.000 0.513 124 N N 3.154 121.795 118.700 -0.099 0.000 2.438 124 N HA -0.017 4.693 4.740 -0.051 0.000 0.267 124 N C 0.636 176.020 175.510 -0.210 0.000 1.222 124 N CA 0.596 53.232 53.050 -0.690 0.000 0.930 124 N CB 0.842 38.977 38.487 -0.587 0.000 1.083 124 N HN 0.536 nan 8.380 nan 0.000 0.476 128 Y N 1.695 122.032 120.300 0.062 0.000 2.468 128 Y HA 0.286 4.805 4.550 -0.051 0.000 0.268 128 Y C 1.764 177.704 175.900 0.066 0.000 1.177 128 Y CA 0.139 58.269 58.100 0.049 0.000 1.265 128 Y CB 1.393 39.861 38.460 0.013 0.000 1.103 128 Y HN 0.449 nan 8.280 nan 0.000 0.522 129 G N 1.181 110.135 108.800 0.257 0.000 2.708 129 G HA2 -0.386 3.543 3.960 -0.051 0.000 0.229 129 G HA3 -0.386 3.543 3.960 -0.051 0.000 0.229 129 G C -0.080 174.848 174.900 0.048 0.000 1.236 129 G CA 0.912 46.128 45.100 0.193 0.000 0.749 129 G HN 0.526 nan 8.290 nan 0.000 0.515 130 D N -2.144 118.099 120.400 -0.262 0.000 2.643 130 D HA 0.565 5.175 4.640 -0.051 0.000 0.283 130 D C 0.561 176.333 176.300 -0.879 0.000 1.242 130 D CA -0.229 53.260 54.000 -0.852 0.000 0.863 130 D CB -0.093 40.472 40.800 -0.392 0.000 1.382 130 D HN 0.274 nan 8.370 nan 0.000 0.444 131 F N 0.747 119.983 119.950 -1.190 0.000 2.134 131 F HA 0.104 4.605 4.527 -0.044 0.000 0.299 131 F C 2.144 177.756 175.800 -0.314 0.000 1.097 131 F CA 2.351 59.929 58.000 -0.703 0.000 1.264 131 F CB -0.389 38.265 39.000 -0.576 0.000 1.001 131 F HN 0.511 nan 8.300 nan 0.000 0.479 132 G N 0.288 109.043 108.800 -0.075 0.000 2.440 132 G HA2 -0.291 3.639 3.960 -0.051 0.000 0.218 132 G HA3 -0.291 3.639 3.960 -0.051 0.000 0.218 132 G C 1.818 176.618 174.900 -0.165 0.000 1.154 132 G CA 0.836 45.896 45.100 -0.067 0.000 0.767 132 G HN 0.214 nan 8.290 nan 0.000 0.552 133 K N 1.122 121.421 120.400 -0.168 0.000 2.103 133 K HA 0.149 4.439 4.320 -0.051 0.000 0.204 133 K C 2.792 179.244 176.600 -0.248 0.000 1.052 133 K CA 1.145 57.340 56.287 -0.153 0.000 0.945 133 K CB -0.520 31.940 32.500 -0.066 0.000 0.722 133 K HN 0.185 nan 8.250 nan 0.000 0.443 134 A N 1.033 123.713 122.820 -0.234 0.000 1.933 134 A HA -0.119 4.171 4.320 -0.051 0.000 0.218 134 A C 1.889 179.256 177.584 -0.361 0.000 1.175 134 A CA 1.758 53.651 52.037 -0.240 0.000 0.628 134 A CB -0.663 18.308 19.000 -0.049 0.000 0.814 134 A HN 0.196 nan 8.150 nan 0.000 0.444 135 V N -2.854 116.803 119.914 -0.429 0.000 3.570 135 V HA 0.080 4.170 4.120 -0.051 0.000 0.293 135 V C 0.820 176.771 176.094 -0.238 0.000 1.237 135 V CA 1.035 63.121 62.300 -0.356 0.000 1.226 135 V CB -1.020 30.562 31.823 -0.401 0.000 1.028 135 V HN 0.599 nan 8.190 nan 0.000 0.430 136 Q N -0.133 119.509 119.800 -0.264 0.000 2.139 136 Q HA 0.322 4.631 4.340 -0.051 0.000 0.219 136 Q C -0.346 175.500 176.000 -0.257 0.000 0.805 136 Q CA -0.118 55.559 55.803 -0.211 0.000 1.024 136 Q CB 0.870 29.497 28.738 -0.185 0.000 1.163 136 Q HN 0.667 nan 8.270 nan 0.000 0.485 137 Q N 0.571 120.172 119.800 -0.332 0.000 2.365 137 Q HA 0.259 4.568 4.340 -0.051 0.000 0.269 137 Q C -2.079 173.822 176.000 -0.165 0.000 1.061 137 Q CA -2.112 53.481 55.803 -0.350 0.000 0.816 137 Q CB 1.642 29.894 28.738 -0.809 0.000 1.325 137 Q HN -0.102 nan 8.270 nan 0.000 0.446 138 P HA -0.126 nan 4.420 nan 0.000 0.225 138 P C 0.008 177.326 177.300 0.031 0.000 1.148 138 P CA 1.253 64.346 63.100 -0.013 0.000 0.779 138 P CB 0.397 32.102 31.700 0.008 0.000 0.780 139 D N -1.575 118.873 120.400 0.080 0.000 2.804 139 D HA 0.157 4.767 4.640 -0.051 0.000 0.308 139 D C 1.463 177.937 176.300 0.291 0.000 1.371 139 D CA -0.572 53.536 54.000 0.180 0.000 0.823 139 D CB -0.872 40.055 40.800 0.212 0.000 1.126 139 D HN -0.010 nan 8.370 nan 0.000 0.467 140 G N 0.127 109.015 108.800 0.147 0.000 2.464 140 G HA2 0.174 4.104 3.960 -0.051 0.000 0.217 140 G HA3 0.174 4.104 3.960 -0.051 0.000 0.217 140 G C 0.587 175.622 174.900 0.225 0.000 1.138 140 G CA 0.325 45.519 45.100 0.157 0.000 0.793 140 G HN 0.301 nan 8.290 nan 0.000 0.539 141 L N -0.674 120.673 121.223 0.207 0.000 2.350 141 L HA 0.773 5.083 4.340 -0.051 0.000 0.260 141 L C -0.716 176.211 176.870 0.096 0.000 1.015 141 L CA -1.226 53.747 54.840 0.222 0.000 0.821 141 L CB 2.510 44.586 42.059 0.027 0.000 1.370 141 L HN -0.015 nan 8.230 nan 0.000 0.416 142 A N 1.458 124.277 122.820 -0.001 0.000 2.375 142 A HA 0.751 5.041 4.320 -0.051 0.000 0.295 142 A C -1.260 176.177 177.584 -0.245 0.000 1.066 142 A CA -0.431 51.380 52.037 -0.375 0.000 0.722 142 A CB 1.610 20.107 19.000 -0.839 0.000 1.206 142 A HN 0.323 nan 8.150 nan 0.000 0.435 143 V N 3.217 122.805 119.914 -0.543 0.000 2.448 143 V HA 0.420 4.509 4.120 -0.051 0.000 0.295 143 V C -0.544 175.335 176.094 -0.358 0.000 1.025 143 V CA -0.542 61.447 62.300 -0.519 0.000 0.859 143 V CB 1.436 32.539 31.823 -1.199 0.000 0.988 143 V HN 0.820 nan 8.190 nan 0.000 0.431 144 L N 5.238 126.423 121.223 -0.063 0.000 2.260 144 L HA 0.791 5.101 4.340 -0.051 0.000 0.289 144 L C 0.554 177.483 176.870 0.099 0.000 1.057 144 L CA 0.377 55.211 54.840 -0.011 0.000 0.811 144 L CB 0.723 42.803 42.059 0.036 0.000 1.184 144 L HN 0.704 nan 8.230 nan 0.000 0.429 145 G N 6.357 115.247 108.800 0.150 0.000 2.343 145 G HA2 0.640 4.570 3.960 -0.051 0.000 0.319 145 G HA3 0.640 4.570 3.960 -0.051 0.000 0.319 145 G C -0.912 173.949 174.900 -0.064 0.000 1.126 145 G CA -0.456 44.771 45.100 0.212 0.000 0.889 145 G HN 0.605 nan 8.290 nan 0.000 0.457 146 I N 1.528 122.041 120.570 -0.096 0.000 2.499 146 I HA 0.310 4.450 4.170 -0.051 0.000 0.288 146 I C -0.818 175.198 176.117 -0.169 0.000 1.048 146 I CA -0.674 60.532 61.300 -0.158 0.000 1.062 146 I CB 2.117 40.096 38.000 -0.034 0.000 1.238 146 I HN 0.246 nan 8.210 nan 0.000 0.426 147 F N 5.821 125.731 119.950 -0.067 0.000 2.418 147 F HA 0.395 4.891 4.527 -0.051 0.000 0.341 147 F C -0.039 175.696 175.800 -0.109 0.000 1.120 147 F CA -0.346 57.522 58.000 -0.220 0.000 1.232 147 F CB 0.596 39.060 39.000 -0.894 0.000 1.175 147 F HN 0.151 nan 8.300 nan 0.000 0.569 148 L N 3.175 124.539 121.223 0.236 0.000 2.333 148 L HA 0.450 4.759 4.340 -0.051 0.000 0.280 148 L C -0.379 176.639 176.870 0.247 0.000 1.004 148 L CA -0.702 54.261 54.840 0.205 0.000 0.820 148 L CB 1.751 43.932 42.059 0.203 0.000 1.247 148 L HN 0.602 nan 8.230 nan 0.000 0.416 149 K N 1.954 122.478 120.400 0.206 0.000 2.281 149 K HA 0.827 5.116 4.320 -0.051 0.000 0.242 149 K C -1.241 175.413 176.600 0.090 0.000 0.971 149 K CA -0.926 55.484 56.287 0.204 0.000 0.834 149 K CB 2.078 34.723 32.500 0.243 0.000 1.181 149 K HN 0.164 nan 8.250 nan 0.000 0.435 150 V N 1.694 121.640 119.914 0.053 0.000 2.432 150 V HA 0.522 4.611 4.120 -0.051 0.000 0.275 150 V C 0.498 176.599 176.094 0.012 0.000 1.043 150 V CA 0.577 62.883 62.300 0.010 0.000 0.925 150 V CB 0.329 32.149 31.823 -0.006 0.000 0.985 150 V HN 1.118 nan 8.190 nan 0.000 0.466 151 G N 3.538 112.340 108.800 0.004 0.000 3.074 151 G HA2 0.185 4.114 3.960 -0.051 0.000 0.127 151 G HA3 0.185 4.114 3.960 -0.051 0.000 0.127 151 G C -0.224 174.677 174.900 0.000 0.000 1.216 151 G CA -0.124 44.979 45.100 0.006 0.000 1.390 151 G HN 0.534 nan 8.290 nan 0.000 0.676 152 S N 0.908 116.612 115.700 0.007 0.000 2.585 152 S HA 0.592 5.032 4.470 -0.051 0.000 0.273 152 S C 0.700 175.302 174.600 0.002 0.000 1.339 152 S CA 0.224 58.427 58.200 0.005 0.000 1.028 152 S CB 1.227 64.434 63.200 0.011 0.000 0.906 152 S HN 1.160 nan 8.310 nan 0.000 0.528 153 A N 1.890 124.710 122.820 -0.000 0.000 2.386 153 A HA 0.428 4.717 4.320 -0.051 0.000 0.248 153 A C 0.163 177.757 177.584 0.016 0.000 1.082 153 A CA -0.192 51.844 52.037 -0.002 0.000 0.789 153 A CB 0.077 19.077 19.000 -0.001 0.000 1.025 153 A HN 0.565 nan 8.150 nan 0.000 0.490 154 K N 2.451 122.866 120.400 0.025 0.000 2.299 154 K HA 0.447 4.737 4.320 -0.051 0.000 0.268 154 K C -2.302 174.342 176.600 0.073 0.000 1.075 154 K CA -2.248 54.071 56.287 0.054 0.000 0.936 154 K CB 1.011 33.554 32.500 0.073 0.000 1.228 154 K HN 0.278 nan 8.250 nan 0.000 0.454 155 P HA -0.150 nan 4.420 nan 0.000 0.216 155 P C 0.898 178.267 177.300 0.116 0.000 1.153 155 P CA 1.324 64.468 63.100 0.074 0.000 0.858 155 P CB 0.248 31.979 31.700 0.052 0.000 0.789 156 G N -0.922 107.953 108.800 0.125 0.000 2.559 156 G HA2 -0.185 3.745 3.960 -0.051 0.000 0.216 156 G HA3 -0.185 3.745 3.960 -0.051 0.000 0.216 156 G C 1.279 176.394 174.900 0.358 0.000 1.126 156 G CA 0.218 45.423 45.100 0.175 0.000 0.778 156 G HN 0.252 nan 8.290 nan 0.000 0.543 157 L N -0.530 120.873 121.223 0.301 0.000 2.513 157 L HA 0.327 4.636 4.340 -0.051 0.000 0.222 157 L C 2.450 179.486 176.870 0.275 0.000 1.096 157 L CA 0.891 55.940 54.840 0.349 0.000 0.857 157 L CB 0.091 42.291 42.059 0.235 0.000 1.026 157 L HN 0.146 nan 8.230 nan 0.000 0.469 158 Q N 0.464 120.389 119.800 0.208 0.000 2.135 158 Q HA -0.243 4.066 4.340 -0.051 0.000 0.204 158 Q C 2.074 178.181 176.000 0.178 0.000 0.981 158 Q CA 1.921 57.814 55.803 0.149 0.000 0.856 158 Q CB -0.113 28.689 28.738 0.107 0.000 0.902 158 Q HN 0.464 nan 8.270 nan 0.000 0.425 159 K N -1.038 119.529 120.400 0.278 0.000 2.152 159 K HA -0.105 4.184 4.320 -0.051 0.000 0.206 159 K C 1.928 178.728 176.600 0.333 0.000 1.048 159 K CA 1.333 57.807 56.287 0.312 0.000 0.933 159 K CB -0.032 32.714 32.500 0.409 0.000 0.721 159 K HN 0.093 nan 8.250 nan 0.000 0.447 160 V N 0.661 120.727 119.914 0.254 0.000 2.323 160 V HA -0.195 3.894 4.120 -0.051 0.000 0.244 160 V C 2.234 178.233 176.094 -0.159 0.000 1.041 160 V CA 1.311 63.589 62.300 -0.038 0.000 1.025 160 V CB -0.212 31.623 31.823 0.020 0.000 0.656 160 V HN 0.055 nan 8.190 nan 0.000 0.451 161 V N 0.345 120.253 119.914 -0.011 0.000 2.332 161 V HA -0.276 3.813 4.120 -0.051 0.000 0.248 161 V C 2.154 178.199 176.094 -0.082 0.000 1.055 161 V CA 2.231 64.508 62.300 -0.039 0.000 1.038 161 V CB -0.693 31.148 31.823 0.030 0.000 0.651 161 V HN 0.578 nan 8.190 nan 0.000 0.450 162 D N -0.729 119.658 120.400 -0.021 0.000 2.350 162 D HA -0.070 4.539 4.640 -0.051 0.000 0.216 162 D C 1.791 178.063 176.300 -0.047 0.000 0.968 162 D CA 0.867 54.856 54.000 -0.018 0.000 0.894 162 D CB 0.381 41.198 40.800 0.029 0.000 0.909 162 D HN 0.395 nan 8.370 nan 0.000 0.520 163 V N 0.416 120.272 119.914 -0.096 0.000 3.590 163 V HA 0.036 4.125 4.120 -0.051 0.000 0.265 163 V C 2.037 177.980 176.094 -0.252 0.000 1.239 163 V CA 0.226 62.445 62.300 -0.134 0.000 1.117 163 V CB -0.006 31.745 31.823 -0.120 0.000 0.818 163 V HN 0.099 nan 8.190 nan 0.000 0.451 164 L N -0.258 120.769 121.223 -0.326 0.000 2.187 164 L HA -0.149 4.160 4.340 -0.051 0.000 0.213 164 L C 2.129 178.860 176.870 -0.232 0.000 1.100 164 L CA 1.636 56.246 54.840 -0.384 0.000 0.765 164 L CB -0.650 41.147 42.059 -0.438 0.000 0.904 164 L HN 0.347 nan 8.230 nan 0.000 0.437 165 D N -0.367 119.939 120.400 -0.157 0.000 2.264 165 D HA -0.119 4.491 4.640 -0.051 0.000 0.208 165 D C 2.212 178.456 176.300 -0.095 0.000 0.966 165 D CA 1.557 55.494 54.000 -0.105 0.000 0.864 165 D CB 0.138 40.895 40.800 -0.073 0.000 0.933 165 D HN 0.398 nan 8.370 nan 0.000 0.499 166 S N 0.214 115.848 115.700 -0.110 0.000 2.558 166 S HA 0.015 4.455 4.470 -0.051 0.000 0.217 166 S C 1.365 175.905 174.600 -0.100 0.000 0.975 166 S CA -0.319 57.827 58.200 -0.089 0.000 0.912 166 S CB -0.350 62.805 63.200 -0.076 0.000 0.776 166 S HN 0.398 nan 8.310 nan 0.000 0.526 167 I N -2.312 118.177 120.570 -0.135 0.000 3.083 167 I HA 0.495 4.634 4.170 -0.051 0.000 0.336 167 I C 0.953 177.005 176.117 -0.110 0.000 1.497 167 I CA -0.765 60.459 61.300 -0.125 0.000 0.936 167 I CB 0.486 38.385 38.000 -0.168 0.000 1.671 167 I HN -0.054 nan 8.210 nan 0.000 0.535 168 K N 1.814 122.162 120.400 -0.088 0.000 2.063 168 K HA -0.077 4.212 4.320 -0.051 0.000 0.208 168 K C 0.782 177.358 176.600 -0.041 0.000 1.048 168 K CA 2.045 58.292 56.287 -0.066 0.000 0.928 168 K CB 0.054 32.524 32.500 -0.051 0.000 0.713 168 K HN 0.707 nan 8.250 nan 0.000 0.442 169 T N -1.390 113.144 114.554 -0.034 0.000 2.950 169 T HA 0.237 4.557 4.350 -0.051 0.000 0.288 169 T C -0.532 174.156 174.700 -0.020 0.000 1.035 169 T CA -1.084 61.005 62.100 -0.019 0.000 1.028 169 T CB 1.888 70.747 68.868 -0.014 0.000 1.109 169 T HN 0.088 nan 8.240 nan 0.000 0.514 170 K N 0.137 120.528 120.400 -0.015 0.000 2.511 170 K HA 0.282 4.571 4.320 -0.051 0.000 0.280 170 K C 1.408 177.987 176.600 -0.036 0.000 1.008 170 K CA 1.338 57.605 56.287 -0.033 0.000 1.050 170 K CB -0.650 31.819 32.500 -0.052 0.000 0.889 170 K HN 1.113 nan 8.250 nan 0.000 0.484 171 G N 3.206 111.983 108.800 -0.039 0.000 2.234 171 G HA2 -0.256 3.674 3.960 -0.051 0.000 0.235 171 G HA3 -0.256 3.674 3.960 -0.051 0.000 0.235 171 G C -0.249 174.631 174.900 -0.033 0.000 0.997 171 G CA 0.049 45.128 45.100 -0.034 0.000 0.623 171 G HN 0.598 nan 8.290 nan 0.000 0.514 172 K N 1.345 121.723 120.400 -0.036 0.000 2.218 172 K HA 0.555 4.845 4.320 -0.051 0.000 0.276 172 K C 0.358 176.926 176.600 -0.053 0.000 1.022 172 K CA 0.545 56.806 56.287 -0.043 0.000 0.946 172 K CB 1.288 33.759 32.500 -0.048 0.000 1.000 172 K HN 0.537 nan 8.250 nan 0.000 0.468 173 S N 0.263 115.930 115.700 -0.054 0.000 2.627 173 S HA 0.851 5.291 4.470 -0.051 0.000 0.283 173 S C -1.319 173.244 174.600 -0.061 0.000 1.127 173 S CA -0.993 57.169 58.200 -0.064 0.000 0.863 173 S CB 2.181 65.351 63.200 -0.049 0.000 1.121 173 S HN 0.653 nan 8.310 nan 0.000 0.479 174 A N 0.922 123.703 122.820 -0.066 0.000 2.574 174 A HA 0.653 4.942 4.320 -0.051 0.000 0.297 174 A C -1.339 176.249 177.584 0.007 0.000 1.062 174 A CA -0.832 51.183 52.037 -0.036 0.000 0.686 174 A CB 0.919 19.888 19.000 -0.052 0.000 1.285 174 A HN 0.806 nan 8.150 nan 0.000 0.403 175 D N 0.414 120.831 120.400 0.029 0.000 2.488 175 D HA 0.255 4.865 4.640 -0.051 0.000 0.238 175 D C -1.091 175.302 176.300 0.155 0.000 1.138 175 D CA 1.485 55.516 54.000 0.053 0.000 0.873 175 D CB 0.529 41.345 40.800 0.025 0.000 1.183 175 D HN 0.351 nan 8.370 nan 0.000 0.458 176 F N 1.696 121.593 119.950 -0.089 0.000 2.946 176 F HA 0.068 4.572 4.527 -0.038 0.000 0.375 176 F C -0.143 175.609 175.800 -0.080 0.000 1.320 176 F CA -0.536 57.408 58.000 -0.094 0.000 1.181 176 F CB 0.447 39.352 39.000 -0.158 0.000 2.051 176 F HN 0.100 nan 8.300 nan 0.000 0.622 177 T N -1.383 113.063 114.554 -0.180 0.000 2.927 177 T HA 0.365 4.685 4.350 -0.051 0.000 0.281 177 T C 0.466 175.048 174.700 -0.197 0.000 0.998 177 T CA -0.220 61.786 62.100 -0.157 0.000 1.019 177 T CB 1.285 70.105 68.868 -0.079 0.000 1.061 177 T HN 0.463 nan 8.240 nan 0.000 0.518 178 N N -1.347 117.289 118.700 -0.108 0.000 2.714 178 N HA -0.187 4.523 4.740 -0.051 0.000 0.250 178 N C -0.960 174.506 175.510 -0.074 0.000 1.117 178 N CA 0.549 53.556 53.050 -0.072 0.000 0.719 178 N CB -1.760 36.685 38.487 -0.068 0.000 1.081 178 N HN 0.639 nan 8.380 nan 0.000 0.557 179 F N 1.546 121.365 119.950 -0.218 0.000 2.410 179 F HA 0.340 4.842 4.527 -0.042 0.000 0.348 179 F C 0.255 176.125 175.800 0.118 0.000 1.106 179 F CA -1.099 56.825 58.000 -0.127 0.000 1.163 179 F CB 0.771 39.661 39.000 -0.182 0.000 1.129 179 F HN -0.045 nan 8.300 nan 0.000 0.516 180 D N 8.639 128.596 120.400 -0.739 0.000 2.396 180 D HA 0.257 4.867 4.640 -0.051 0.000 0.225 180 D C -1.719 174.255 176.300 -0.543 0.000 1.121 180 D CA -2.444 51.309 54.000 -0.411 0.000 0.853 180 D CB 1.590 42.238 40.800 -0.253 0.000 1.043 180 D HN 0.313 nan 8.370 nan 0.000 0.500 181 P HA -0.081 nan 4.420 nan 0.000 0.230 181 P C 1.021 178.371 177.300 0.084 0.000 1.158 181 P CA 0.368 63.510 63.100 0.069 0.000 0.769 181 P CB 0.448 32.162 31.700 0.023 0.000 0.807 182 R N -0.138 120.417 120.500 0.092 0.000 2.193 182 R HA -0.016 4.294 4.340 -0.051 0.000 0.229 182 R C 2.389 178.709 176.300 0.033 0.000 1.110 182 R CA 1.242 57.403 56.100 0.103 0.000 0.988 182 R CB -0.914 29.426 30.300 0.067 0.000 0.871 182 R HN 0.241 nan 8.270 nan 0.000 0.458 183 G N 0.038 108.827 108.800 -0.018 0.000 2.848 183 G HA2 -0.050 3.880 3.960 -0.051 0.000 0.208 183 G HA3 -0.050 3.880 3.960 -0.051 0.000 0.208 183 G C 1.045 175.990 174.900 0.075 0.000 1.152 183 G CA 0.036 45.141 45.100 0.008 0.000 0.789 183 G HN 0.174 nan 8.290 nan 0.000 0.531 184 L N 0.023 121.297 121.223 0.085 0.000 2.766 184 L HA 0.403 4.712 4.340 -0.051 0.000 0.242 184 L C 0.250 177.159 176.870 0.066 0.000 1.136 184 L CA -0.146 54.756 54.840 0.104 0.000 0.933 184 L CB 0.259 42.366 42.059 0.079 0.000 1.241 184 L HN 0.045 nan 8.230 nan 0.000 0.522 185 L N 1.888 123.141 121.223 0.050 0.000 2.312 185 L HA 0.407 4.717 4.340 -0.051 0.000 0.281 185 L C -1.867 175.012 176.870 0.016 0.000 1.070 185 L CA -1.767 53.088 54.840 0.025 0.000 0.805 185 L CB 0.768 42.831 42.059 0.007 0.000 1.174 185 L HN -0.140 nan 8.230 nan 0.000 0.434 186 P HA 0.060 nan 4.420 nan 0.000 0.279 186 P C 0.194 177.485 177.300 -0.015 0.000 1.282 186 P CA -0.455 62.646 63.100 0.002 0.000 0.788 186 P CB 1.093 32.792 31.700 -0.000 0.000 1.139 187 E N 0.018 120.206 120.200 -0.019 0.000 2.051 187 E HA -0.093 4.226 4.350 -0.051 0.000 0.192 187 E C 0.589 177.162 176.600 -0.045 0.000 0.991 187 E CA 0.714 57.097 56.400 -0.029 0.000 0.799 187 E CB -0.107 29.576 29.700 -0.027 0.000 0.748 187 E HN 0.373 nan 8.360 nan 0.000 0.449 188 S N -0.603 115.061 115.700 -0.059 0.000 2.585 188 S HA 0.264 4.704 4.470 -0.051 0.000 0.277 188 S C 0.471 175.026 174.600 -0.075 0.000 1.241 188 S CA -0.670 57.480 58.200 -0.083 0.000 1.041 188 S CB 1.060 64.182 63.200 -0.130 0.000 0.987 188 S HN 0.329 nan 8.310 nan 0.000 0.512 189 L N 2.553 123.740 121.223 -0.060 0.000 2.700 189 L HA 0.290 4.599 4.340 -0.051 0.000 0.234 189 L C -0.172 176.725 176.870 0.044 0.000 1.156 189 L CA -0.249 54.587 54.840 -0.007 0.000 0.946 189 L CB -0.050 42.014 42.059 0.007 0.000 1.216 189 L HN 0.540 nan 8.230 nan 0.000 0.493 190 D N 1.251 121.581 120.400 -0.118 0.000 2.488 190 D HA 0.165 4.775 4.640 -0.051 0.000 0.238 190 D C -0.424 175.763 176.300 -0.188 0.000 1.138 190 D CA 0.840 54.684 54.000 -0.260 0.000 0.873 190 D CB 0.537 40.924 40.800 -0.688 0.000 1.183 190 D HN 0.126 nan 8.370 nan 0.000 0.458 191 Y N -1.060 119.173 120.300 -0.111 0.000 2.670 191 Y HA 0.635 5.155 4.550 -0.050 0.000 0.334 191 Y C -1.601 174.254 175.900 -0.075 0.000 1.185 191 Y CA -1.468 56.555 58.100 -0.129 0.000 1.053 191 Y CB 1.010 39.454 38.460 -0.028 0.000 1.298 191 Y HN 0.233 nan 8.280 nan 0.000 0.459 192 W N 0.821 122.400 121.300 0.465 0.000 2.689 192 W HA 0.638 5.267 4.660 -0.052 0.000 0.340 192 W C -0.802 175.984 176.519 0.445 0.000 1.060 192 W CA -0.737 56.815 57.345 0.345 0.000 1.218 192 W CB 2.356 31.978 29.460 0.270 0.000 1.410 192 W HN 0.734 nan 8.180 nan 0.000 0.528 193 T N 2.573 117.490 114.554 0.605 0.000 2.916 193 T HA 0.692 5.011 4.350 -0.051 0.000 0.305 193 T C -1.677 173.283 174.700 0.433 0.000 1.119 193 T CA -0.217 62.150 62.100 0.446 0.000 1.008 193 T CB 1.452 70.521 68.868 0.335 0.000 1.129 193 T HN 0.346 nan 8.240 nan 0.000 0.480 194 Y N 1.721 122.153 120.300 0.220 0.000 2.641 194 Y HA 0.741 5.260 4.550 -0.052 0.000 0.333 194 Y C -3.272 172.755 175.900 0.211 0.000 1.174 194 Y CA -2.303 55.907 58.100 0.182 0.000 1.057 194 Y CB 0.818 39.376 38.460 0.163 0.000 1.322 194 Y HN 0.408 nan 8.280 nan 0.000 0.457 195 P HA 0.492 nan 4.420 nan 0.000 0.287 195 P C -0.511 176.857 177.300 0.113 0.000 1.281 195 P CA 0.402 63.522 63.100 0.033 0.000 0.781 195 P CB 1.925 33.685 31.700 0.100 0.000 0.903 196 G N 1.844 110.708 108.800 0.108 0.000 3.003 196 G HA2 0.657 4.587 3.960 -0.051 0.000 0.243 196 G HA3 0.657 4.587 3.960 -0.051 0.000 0.243 196 G C -0.899 174.181 174.900 0.299 0.000 1.176 196 G CA -0.359 44.931 45.100 0.318 0.000 0.812 196 G HN 0.649 nan 8.290 nan 0.000 0.584 197 S N -1.568 114.386 115.700 0.425 0.000 2.720 197 S HA 0.718 5.158 4.470 -0.051 0.000 0.287 197 S C -0.641 174.201 174.600 0.404 0.000 1.168 197 S CA -0.774 57.603 58.200 0.296 0.000 0.832 197 S CB 0.972 64.282 63.200 0.184 0.000 1.166 197 S HN 0.600 nan 8.310 nan 0.000 0.493 198 L N 1.578 122.929 121.223 0.214 0.000 2.426 198 L HA 0.296 4.605 4.340 -0.051 0.000 0.271 198 L C 1.657 178.650 176.870 0.204 0.000 1.169 198 L CA -0.012 54.955 54.840 0.212 0.000 0.836 198 L CB 0.857 42.953 42.059 0.062 0.000 1.112 198 L HN 1.092 nan 8.230 nan 0.000 0.465 199 T N -3.274 111.446 114.554 0.276 0.000 3.107 199 T HA 0.066 4.386 4.350 -0.051 0.000 0.249 199 T C 0.530 175.319 174.700 0.148 0.000 1.096 199 T CA 0.083 62.316 62.100 0.222 0.000 1.012 199 T CB -0.342 68.665 68.868 0.232 0.000 0.977 199 T HN 0.725 nan 8.240 nan 0.000 0.527 200 T N -1.119 113.372 114.554 -0.106 0.000 2.906 200 T HA 0.633 4.953 4.350 -0.051 0.000 0.295 200 T C -3.405 170.671 174.700 -1.039 0.000 1.061 200 T CA -2.467 59.227 62.100 -0.678 0.000 1.000 200 T CB 1.803 70.414 68.868 -0.429 0.000 1.103 200 T HN -0.239 nan 8.240 nan 0.000 0.486 201 P HA 0.130 nan 4.420 nan 0.000 0.265 201 P C -1.605 174.993 177.300 -1.169 0.000 1.187 201 P CA -1.032 60.914 63.100 -1.923 0.000 0.766 201 P CB 0.097 29.986 31.700 -3.017 0.000 0.820 202 P HA 0.037 nan 4.420 nan 0.000 0.252 202 P C 0.144 177.178 177.300 -0.442 0.000 1.265 202 P CA 0.316 62.963 63.100 -0.755 0.000 0.775 202 P CB -0.158 31.392 31.700 -0.251 0.000 1.128 203 L N -2.604 118.371 121.223 -0.413 0.000 3.839 203 L HA -0.206 4.103 4.340 -0.051 0.000 0.416 203 L C 0.351 177.188 176.870 -0.055 0.000 1.195 203 L CA 0.054 54.787 54.840 -0.177 0.000 0.946 203 L CB -2.315 39.668 42.059 -0.126 0.000 1.891 203 L HN 0.095 nan 8.230 nan 0.000 0.963 204 L N 0.810 121.996 121.223 -0.062 0.000 2.490 204 L HA 0.010 4.319 4.340 -0.051 0.000 0.274 204 L C 1.223 178.098 176.870 0.010 0.000 1.201 204 L CA 0.460 55.283 54.840 -0.028 0.000 0.869 204 L CB 0.138 42.164 42.059 -0.055 0.000 1.123 204 L HN 0.182 nan 8.230 nan 0.000 0.484 205 E N 3.013 123.224 120.200 0.019 0.000 2.028 205 E HA 0.139 4.459 4.350 -0.051 0.000 0.275 205 E C -0.271 176.338 176.600 0.016 0.000 1.171 205 E CA -0.239 56.188 56.400 0.045 0.000 1.186 205 E CB 0.158 29.891 29.700 0.055 0.000 1.256 205 E HN 0.631 nan 8.360 nan 0.000 0.474 206 C N 1.134 120.430 119.300 -0.007 0.000 3.365 206 C HA 0.224 4.653 4.460 -0.051 0.000 0.266 206 C C 0.438 175.404 174.990 -0.039 0.000 1.631 206 C CA -0.554 58.443 59.018 -0.035 0.000 1.789 206 C CB -0.404 27.281 27.740 -0.091 0.000 3.088 206 C HN 0.284 nan 8.230 nan 0.000 0.547 207 V N 1.507 121.391 119.914 -0.049 0.000 2.435 207 V HA 0.440 4.530 4.120 -0.051 0.000 0.290 207 V C 0.159 176.116 176.094 -0.228 0.000 1.030 207 V CA 0.284 62.471 62.300 -0.188 0.000 0.881 207 V CB 1.739 33.344 31.823 -0.364 0.000 0.983 207 V HN 0.353 nan 8.190 nan 0.000 0.445 208 T N 4.512 118.884 114.554 -0.303 0.000 2.738 208 T HA 0.319 4.638 4.350 -0.051 0.000 0.298 208 T C -0.588 173.850 174.700 -0.437 0.000 0.962 208 T CA -0.051 61.878 62.100 -0.285 0.000 0.972 208 T CB 0.119 68.827 68.868 -0.266 0.000 0.928 208 T HN 0.568 nan 8.240 nan 0.000 0.474 209 W N 3.763 124.824 121.300 -0.399 0.000 2.316 209 W HA 0.572 5.199 4.660 -0.055 0.000 0.311 209 W C 0.001 176.370 176.519 -0.251 0.000 1.217 209 W CA -0.731 56.390 57.345 -0.374 0.000 1.199 209 W CB 0.587 29.690 29.460 -0.595 0.000 1.202 209 W HN 0.441 nan 8.180 nan 0.000 0.528 210 I N 4.749 125.327 120.570 0.013 0.000 2.466 210 I HA 0.198 4.338 4.170 -0.051 0.000 0.279 210 I C -0.871 175.286 176.117 0.068 0.000 1.033 210 I CA -0.874 60.389 61.300 -0.062 0.000 1.123 210 I CB 0.924 38.697 38.000 -0.378 0.000 1.237 210 I HN -0.087 nan 8.210 nan 0.000 0.460 211 V N 6.901 126.940 119.914 0.209 0.000 2.347 211 V HA 0.371 4.460 4.120 -0.051 0.000 0.280 211 V C 0.385 176.619 176.094 0.232 0.000 1.021 211 V CA -0.594 61.797 62.300 0.151 0.000 0.847 211 V CB 1.640 33.528 31.823 0.109 0.000 0.990 211 V HN 0.497 nan 8.190 nan 0.000 0.444 212 L N 4.350 125.616 121.223 0.071 0.000 2.426 212 L HA 0.256 4.565 4.340 -0.051 0.000 0.271 212 L C 1.651 178.578 176.870 0.094 0.000 1.169 212 L CA 0.018 54.889 54.840 0.051 0.000 0.836 212 L CB 0.502 42.557 42.059 -0.007 0.000 1.112 212 L HN 0.709 nan 8.230 nan 0.000 0.465 213 K N 2.293 122.619 120.400 -0.124 0.000 2.103 213 K HA -0.067 4.222 4.320 -0.051 0.000 0.204 213 K C 0.685 177.318 176.600 0.055 0.000 1.052 213 K CA 0.761 56.959 56.287 -0.149 0.000 0.945 213 K CB 0.253 32.310 32.500 -0.739 0.000 0.722 213 K HN 0.623 nan 8.250 nan 0.000 0.443 214 E N 1.978 122.156 120.200 -0.038 0.000 2.223 214 E HA 0.148 4.467 4.350 -0.051 0.000 0.282 214 E C -2.439 174.191 176.600 0.051 0.000 1.046 214 E CA -2.556 53.846 56.400 0.004 0.000 0.857 214 E CB 1.072 30.744 29.700 -0.047 0.000 1.055 214 E HN 0.095 nan 8.360 nan 0.000 0.409 215 P HA 0.216 nan 4.420 nan 0.000 0.278 215 P C -0.630 176.711 177.300 0.068 0.000 1.258 215 P CA -0.384 62.752 63.100 0.059 0.000 0.811 215 P CB 0.637 32.347 31.700 0.018 0.000 1.063 216 I N -1.983 118.633 120.570 0.077 0.000 2.577 216 I HA 0.644 4.783 4.170 -0.051 0.000 0.305 216 I C -0.179 175.988 176.117 0.084 0.000 0.986 216 I CA -0.820 60.525 61.300 0.075 0.000 1.189 216 I CB 1.796 39.847 38.000 0.085 0.000 1.355 216 I HN 0.213 nan 8.210 nan 0.000 0.476 217 S N 4.553 120.292 115.700 0.065 0.000 2.489 217 S HA 0.782 5.222 4.470 -0.051 0.000 0.291 217 S C -0.264 174.355 174.600 0.031 0.000 1.151 217 S CA -0.586 57.646 58.200 0.054 0.000 1.082 217 S CB 1.501 64.728 63.200 0.044 0.000 1.019 217 S HN 0.906 nan 8.310 nan 0.000 0.492 218 V N -0.104 119.812 119.914 0.004 0.000 3.001 218 V HA 0.898 4.988 4.120 -0.051 0.000 0.314 218 V C 0.122 176.181 176.094 -0.059 0.000 1.099 218 V CA -0.829 61.445 62.300 -0.044 0.000 0.989 218 V CB 1.287 33.039 31.823 -0.119 0.000 1.040 218 V HN 1.134 nan 8.190 nan 0.000 0.434 219 S N 0.949 116.605 115.700 -0.073 0.000 2.617 219 S HA 0.305 4.744 4.470 -0.051 0.000 0.269 219 S C 1.339 175.883 174.600 -0.094 0.000 1.292 219 S CA 0.400 58.561 58.200 -0.064 0.000 1.010 219 S CB 1.264 64.435 63.200 -0.047 0.000 0.944 219 S HN 1.379 nan 8.310 nan 0.000 0.536 220 S N 1.055 116.715 115.700 -0.066 0.000 2.370 220 S HA -0.158 4.281 4.470 -0.051 0.000 0.226 220 S C 1.872 176.421 174.600 -0.086 0.000 1.033 220 S CA 1.608 59.767 58.200 -0.068 0.000 1.011 220 S CB -0.803 62.374 63.200 -0.038 0.000 0.852 220 S HN 0.823 nan 8.310 nan 0.000 0.457 221 E N 1.134 121.291 120.200 -0.072 0.000 2.110 221 E HA -0.190 4.130 4.350 -0.051 0.000 0.193 221 E C 2.074 178.610 176.600 -0.108 0.000 0.988 221 E CA 1.013 57.371 56.400 -0.070 0.000 0.804 221 E CB -0.752 28.921 29.700 -0.046 0.000 0.745 221 E HN 0.689 nan 8.360 nan 0.000 0.458 222 Q N 0.706 120.417 119.800 -0.148 0.000 2.046 222 Q HA -0.062 4.248 4.340 -0.051 0.000 0.200 222 Q C 2.502 178.245 176.000 -0.427 0.000 0.975 222 Q CA 1.610 57.278 55.803 -0.225 0.000 0.836 222 Q CB -0.046 28.555 28.738 -0.227 0.000 0.896 222 Q HN 0.161 nan 8.270 nan 0.000 0.428 223 V N 1.157 120.783 119.914 -0.480 0.000 2.515 223 V HA -0.214 3.876 4.120 -0.051 0.000 0.250 223 V C 2.172 178.079 176.094 -0.312 0.000 1.058 223 V CA 1.213 63.137 62.300 -0.627 0.000 1.064 223 V CB -0.511 31.074 31.823 -0.397 0.000 0.675 223 V HN 0.331 nan 8.190 nan 0.000 0.461 224 L N -0.307 120.815 121.223 -0.168 0.000 2.079 224 L HA -0.199 4.111 4.340 -0.051 0.000 0.210 224 L C 2.588 179.430 176.870 -0.047 0.000 1.081 224 L CA 1.662 56.461 54.840 -0.069 0.000 0.752 224 L CB -0.494 41.538 42.059 -0.046 0.000 0.896 224 L HN 0.315 nan 8.230 nan 0.000 0.433 225 K N -1.006 119.356 120.400 -0.064 0.000 2.217 225 K HA -0.108 4.181 4.320 -0.051 0.000 0.202 225 K C 2.020 178.627 176.600 0.012 0.000 1.051 225 K CA 0.900 57.172 56.287 -0.025 0.000 0.952 225 K CB -0.078 32.404 32.500 -0.030 0.000 0.736 225 K HN 0.084 nan 8.250 nan 0.000 0.453 226 F N 1.708 121.432 119.950 -0.377 0.000 2.134 226 F HA -0.097 4.408 4.527 -0.036 0.000 0.299 226 F C 1.950 177.564 175.800 -0.311 0.000 1.097 226 F CA 1.179 58.792 58.000 -0.644 0.000 1.264 226 F CB -0.371 37.848 39.000 -1.302 0.000 1.001 226 F HN -0.084 nan 8.300 nan 0.000 0.479 227 R N 0.016 120.562 120.500 0.076 0.000 2.339 227 R HA -0.054 4.256 4.340 -0.051 0.000 0.199 227 R C 1.591 177.966 176.300 0.126 0.000 1.018 227 R CA 0.470 56.707 56.100 0.228 0.000 1.036 227 R CB -0.194 30.219 30.300 0.189 0.000 0.899 227 R HN 0.268 nan 8.270 nan 0.000 0.473 228 K N 0.024 120.458 120.400 0.057 0.000 2.379 228 K HA 0.070 4.360 4.320 -0.051 0.000 0.194 228 K C 0.032 176.635 176.600 0.006 0.000 1.031 228 K CA -0.008 56.292 56.287 0.021 0.000 1.037 228 K CB 0.281 32.777 32.500 -0.007 0.000 0.824 228 K HN -0.054 nan 8.250 nan 0.000 0.516 229 L N 1.410 122.646 121.223 0.020 0.000 2.476 229 L HA 0.026 4.335 4.340 -0.051 0.000 0.264 229 L C 0.183 177.033 176.870 -0.033 0.000 1.224 229 L CA 0.614 55.454 54.840 0.001 0.000 0.821 229 L CB 0.075 42.176 42.059 0.070 0.000 1.101 229 L HN 0.063 nan 8.230 nan 0.000 0.488 230 N N 0.009 118.681 118.700 -0.047 0.000 2.272 230 N HA 0.324 5.034 4.740 -0.051 0.000 0.305 230 N C 0.228 175.716 175.510 -0.037 0.000 1.103 230 N CA -0.583 52.435 53.050 -0.053 0.000 0.791 230 N CB 1.485 39.972 38.487 0.001 0.000 1.356 230 N HN 0.413 nan 8.380 nan 0.000 0.486 231 F N 0.251 120.213 119.950 0.020 0.000 2.335 231 F HA -0.022 4.452 4.527 -0.089 0.000 0.296 231 F C 1.614 177.377 175.800 -0.062 0.000 1.091 231 F CA -0.031 57.952 58.000 -0.028 0.000 1.399 231 F CB 0.186 39.179 39.000 -0.010 0.000 1.067 231 F HN 0.511 nan 8.300 nan 0.000 0.520 232 N N 1.170 119.968 118.700 0.163 0.000 2.424 232 N HA 0.156 4.866 4.740 -0.051 0.000 0.257 232 N C 0.207 175.733 175.510 0.027 0.000 1.250 232 N CA 0.169 53.261 53.050 0.070 0.000 0.946 232 N CB 0.692 39.217 38.487 0.063 0.000 1.175 232 N HN 0.038 nan 8.380 nan 0.000 0.477 233 G N -0.826 107.978 108.800 0.005 0.000 2.547 233 G HA2 0.140 4.070 3.960 -0.051 0.000 0.291 233 G HA3 0.140 4.070 3.960 -0.051 0.000 0.291 233 G C -0.458 174.440 174.900 -0.004 0.000 1.211 233 G CA -0.599 44.497 45.100 -0.007 0.000 0.950 233 G HN 0.756 nan 8.290 nan 0.000 0.504 234 E N -0.748 119.446 120.200 -0.009 0.000 2.442 234 E HA 0.307 4.627 4.350 -0.051 0.000 0.262 234 E C 1.386 177.983 176.600 -0.006 0.000 1.004 234 E CA 0.950 57.345 56.400 -0.009 0.000 0.928 234 E CB 0.068 29.760 29.700 -0.013 0.000 0.937 234 E HN 1.072 nan 8.360 nan 0.000 0.446 235 G N 3.324 112.122 108.800 -0.003 0.000 2.179 235 G HA2 -0.297 3.632 3.960 -0.051 0.000 0.260 235 G HA3 -0.297 3.632 3.960 -0.051 0.000 0.260 235 G C -0.070 174.831 174.900 0.001 0.000 0.977 235 G CA 0.594 45.693 45.100 -0.002 0.000 0.641 235 G HN 0.607 nan 8.290 nan 0.000 0.533 236 E N 0.681 120.883 120.200 0.004 0.000 2.232 236 E HA 0.485 4.804 4.350 -0.051 0.000 0.265 236 E C -2.445 174.164 176.600 0.015 0.000 1.001 236 E CA -2.165 54.240 56.400 0.008 0.000 0.870 236 E CB 0.823 30.529 29.700 0.009 0.000 1.175 236 E HN 0.092 nan 8.360 nan 0.000 0.407 237 P HA -0.077 nan 4.420 nan 0.000 0.265 237 P C -0.746 176.576 177.300 0.036 0.000 1.187 237 P CA 0.356 63.471 63.100 0.024 0.000 0.766 237 P CB 0.403 32.117 31.700 0.024 0.000 0.820 238 E N 2.047 122.269 120.200 0.037 0.000 2.290 238 E HA 0.034 4.353 4.350 -0.051 0.000 0.277 238 E C -0.468 176.174 176.600 0.069 0.000 1.035 238 E CA -0.071 56.356 56.400 0.046 0.000 0.873 238 E CB 0.326 30.046 29.700 0.034 0.000 1.029 238 E HN 0.327 nan 8.360 nan 0.000 0.419 239 E N 5.388 125.646 120.200 0.097 0.000 2.267 239 E HA 0.192 4.512 4.350 -0.051 0.000 0.248 239 E C -0.759 175.918 176.600 0.129 0.000 0.899 239 E CA -0.508 55.987 56.400 0.158 0.000 0.764 239 E CB 0.683 30.522 29.700 0.232 0.000 1.227 239 E HN 0.551 nan 8.360 nan 0.000 0.421 240 L N 3.944 125.211 121.223 0.073 0.000 2.525 240 L HA 0.052 4.361 4.340 -0.051 0.000 0.278 240 L C 0.859 177.578 176.870 -0.252 0.000 1.218 240 L CA 0.607 55.436 54.840 -0.019 0.000 0.878 240 L CB 0.271 42.355 42.059 0.042 0.000 1.127 240 L HN 0.591 nan 8.230 nan 0.000 0.492 241 M N 6.246 125.562 119.600 -0.474 0.000 2.557 241 M HA 0.336 4.786 4.480 -0.051 0.000 0.328 241 M C -0.746 175.317 176.300 -0.395 0.000 1.423 241 M CA -0.328 54.293 55.300 -1.132 0.000 1.418 241 M CB -0.107 32.091 32.600 -0.669 0.000 1.381 241 M HN 0.455 nan 8.290 nan 0.000 0.467 242 V N 0.863 120.585 119.914 -0.321 0.000 3.114 242 V HA 0.569 4.659 4.120 -0.051 0.000 0.308 242 V C -0.406 175.686 176.094 -0.004 0.000 1.168 242 V CA -0.916 61.360 62.300 -0.040 0.000 1.015 242 V CB 1.952 33.878 31.823 0.172 0.000 1.050 242 V HN 0.734 nan 8.190 nan 0.000 0.433 243 D N 2.247 122.677 120.400 0.050 0.000 2.699 243 D HA -0.152 4.457 4.640 -0.051 0.000 0.239 243 D C 0.246 176.382 176.300 -0.273 0.000 1.136 243 D CA 1.376 55.452 54.000 0.127 0.000 0.668 243 D CB -0.881 39.987 40.800 0.113 0.000 1.060 243 D HN 1.074 nan 8.370 nan 0.000 0.429 244 N N 0.363 118.824 118.700 -0.399 0.000 2.758 244 N HA 0.063 4.773 4.740 -0.051 0.000 0.293 244 N C -0.094 175.105 175.510 -0.518 0.000 1.273 244 N CA -0.567 51.840 53.050 -1.071 0.000 1.022 244 N CB -0.423 37.638 38.487 -0.710 0.000 1.334 244 N HN 0.427 nan 8.380 nan 0.000 0.519 245 W N -0.507 120.669 121.300 -0.207 0.000 2.761 245 W HA 0.551 5.179 4.660 -0.052 0.000 0.340 245 W C -0.522 176.168 176.519 0.285 0.000 1.072 245 W CA -1.082 56.345 57.345 0.136 0.000 1.215 245 W CB 0.764 30.281 29.460 0.096 0.000 1.420 245 W HN -0.136 nan 8.180 nan 0.000 0.519 246 R N 3.965 124.741 120.500 0.460 0.000 2.368 246 R HA 0.417 4.727 4.340 -0.051 0.000 0.302 246 R C -2.134 174.340 176.300 0.289 0.000 1.002 246 R CA -1.523 54.715 56.100 0.231 0.000 0.929 246 R CB 1.673 32.120 30.300 0.246 0.000 1.073 246 R HN 0.195 nan 8.270 nan 0.000 0.464 247 P HA 0.087 nan 4.420 nan 0.000 0.274 247 P C -0.954 176.399 177.300 0.089 0.000 1.256 247 P CA -0.349 62.908 63.100 0.262 0.000 0.795 247 P CB 0.631 32.429 31.700 0.164 0.000 1.038 248 A N 1.684 124.537 122.820 0.056 0.000 2.531 248 A HA 0.109 4.398 4.320 -0.051 0.000 0.236 248 A C 0.499 178.062 177.584 -0.035 0.000 1.062 248 A CA 0.269 52.288 52.037 -0.029 0.000 0.760 248 A CB -0.463 18.515 19.000 -0.037 0.000 0.995 248 A HN 0.446 nan 8.150 nan 0.000 0.501 249 Q N 0.823 120.590 119.800 -0.055 0.000 2.297 249 Q HA 0.468 4.777 4.340 -0.051 0.000 0.269 249 Q C -2.542 173.433 176.000 -0.043 0.000 1.051 249 Q CA -2.117 53.664 55.803 -0.037 0.000 0.869 249 Q CB 0.241 28.971 28.738 -0.014 0.000 1.346 249 Q HN 0.473 nan 8.270 nan 0.000 0.457 250 P HA -0.041 nan 4.420 nan 0.000 0.264 250 P C 0.533 177.816 177.300 -0.028 0.000 1.193 250 P CA 0.011 63.093 63.100 -0.030 0.000 0.763 250 P CB 0.426 32.115 31.700 -0.019 0.000 0.810 251 L N 4.365 125.561 121.223 -0.045 0.000 2.141 251 L HA -0.115 4.195 4.340 -0.051 0.000 0.209 251 L C 1.122 177.988 176.870 -0.007 0.000 1.094 251 L CA 1.566 56.376 54.840 -0.050 0.000 0.763 251 L CB -0.744 41.271 42.059 -0.074 0.000 0.908 251 L HN 0.413 nan 8.230 nan 0.000 0.437 252 K N -1.156 119.241 120.400 -0.004 0.000 1.867 252 K HA -0.363 3.926 4.320 -0.051 0.000 0.140 252 K C 0.342 176.952 176.600 0.017 0.000 1.408 252 K CA 1.720 58.012 56.287 0.009 0.000 0.461 252 K CB -1.308 31.204 32.500 0.021 0.000 0.594 252 K HN 0.231 nan 8.250 nan 0.000 0.888 253 N N 2.338 121.055 118.700 0.029 0.000 3.303 253 N HA 0.113 4.823 4.740 -0.051 0.000 0.304 253 N C -1.071 174.468 175.510 0.049 0.000 1.302 253 N CA 0.239 53.309 53.050 0.033 0.000 1.213 253 N CB 0.106 38.612 38.487 0.032 0.000 1.481 253 N HN 0.166 nan 8.380 nan 0.000 0.546 254 R N 0.078 120.607 120.500 0.049 0.000 2.771 254 R HA 0.420 4.729 4.340 -0.051 0.000 0.274 254 R C -0.830 175.504 176.300 0.056 0.000 0.987 254 R CA -0.778 55.368 56.100 0.076 0.000 0.908 254 R CB 2.044 32.416 30.300 0.121 0.000 1.213 254 R HN 0.226 nan 8.270 nan 0.000 0.468 255 Q N 1.635 121.483 119.800 0.080 0.000 2.353 255 Q HA 0.466 4.776 4.340 -0.051 0.000 0.268 255 Q C -0.768 175.296 176.000 0.105 0.000 1.045 255 Q CA -0.670 55.172 55.803 0.064 0.000 0.811 255 Q CB 2.833 31.605 28.738 0.055 0.000 1.305 255 Q HN 0.416 nan 8.270 nan 0.000 0.447 256 I N 2.838 123.455 120.570 0.078 0.000 2.342 256 I HA 0.261 4.401 4.170 -0.051 0.000 0.291 256 I C -0.079 176.133 176.117 0.158 0.000 1.010 256 I CA -0.601 60.782 61.300 0.140 0.000 1.308 256 I CB 0.620 38.640 38.000 0.034 0.000 1.400 256 I HN 0.224 nan 8.210 nan 0.000 0.488 257 K N 5.125 125.650 120.400 0.208 0.000 2.164 257 K HA 0.726 5.015 4.320 -0.051 0.000 0.258 257 K C -0.600 176.099 176.600 0.165 0.000 0.951 257 K CA -0.595 55.774 56.287 0.137 0.000 0.844 257 K CB 2.203 34.754 32.500 0.084 0.000 1.099 257 K HN 0.649 nan 8.250 nan 0.000 0.435 258 A N 0.808 123.629 122.820 0.001 0.000 2.324 258 A HA 0.349 4.639 4.320 -0.051 0.000 0.330 258 A C 0.860 178.245 177.584 -0.331 0.000 1.165 258 A CA -0.406 51.481 52.037 -0.250 0.000 0.813 258 A CB 0.664 19.311 19.000 -0.588 0.000 1.197 258 A HN 0.726 nan 8.150 nan 0.000 0.484 259 S N 0.573 115.979 115.700 -0.489 0.000 2.558 259 S HA 0.278 4.717 4.470 -0.051 0.000 0.217 259 S C 0.178 174.813 174.600 0.058 0.000 0.975 259 S CA 0.241 58.196 58.200 -0.408 0.000 0.912 259 S CB -0.696 61.822 63.200 -1.136 0.000 0.776 259 S HN 1.013 nan 8.310 nan 0.000 0.526 260 F N -0.269 119.642 119.950 -0.065 0.000 2.631 260 F HA 0.875 5.372 4.527 -0.051 0.000 0.328 260 F C -0.448 175.235 175.800 -0.195 0.000 1.067 260 F CA -1.616 56.306 58.000 -0.129 0.000 0.969 260 F CB 1.202 40.074 39.000 -0.215 0.000 1.332 260 F HN -0.116 nan 8.300 nan 0.000 0.490 261 K N 0.000 120.217 120.400 -0.306 0.000 2.780 261 K HA 0.000 4.290 4.320 -0.051 0.000 0.191 261 K CA 0.000 56.067 56.287 -0.367 0.000 0.838 261 K CB 0.000 32.090 32.500 -0.684 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543