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 2uzj_1_A DATA FIRST_RESID 1 DATA SEQUENCE QPVVKSLLDS KGIHYNQGNP YNLLTPVIEK VKPGEQSFVG QHAATGCVAT DATA SEQUENCE ATAQIMKYHN YPNKGLKDYT YTLSSNNPYF NHPKNLFAAI STRQYNWNNI DATA SEQUENCE LPTYSGRESN VQKMAISELM ADVGISVDMD YGPSSGSAGS SRVQRALKEN DATA SEQUENCE FGYNQSVHQI NRSDFSKQDW EAQIDKELSQ NQPVYYQGVG KVGGHAFVID DATA SEQUENCE GADGRNFYHV NWGWGGVSDG FFRLDALNPS ALGXXXXAGG FNGYQSAVVG DATA SEQUENCE IKP 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.986 176.000 -0.023 0.000 1.003 1 Q CA 0.000 55.796 55.803 -0.012 0.000 1.022 1 Q CB 0.000 28.706 28.738 -0.054 0.000 1.108 2 P HA 0.209 nan 4.420 nan 0.000 0.274 2 P C -0.680 176.605 177.300 -0.025 0.000 1.246 2 P CA -0.388 62.703 63.100 -0.015 0.000 0.795 2 P CB 0.876 32.574 31.700 -0.004 0.000 1.006 3 V N 1.652 121.554 119.914 -0.020 0.000 2.383 3 V HA 0.244 4.296 4.120 -0.115 0.000 0.275 3 V C 0.220 176.313 176.094 -0.001 0.000 1.036 3 V CA -0.358 61.932 62.300 -0.018 0.000 0.889 3 V CB 1.390 33.196 31.823 -0.029 0.000 0.985 3 V HN 0.279 nan 8.190 nan 0.000 0.459 4 V N 5.536 125.463 119.914 0.022 0.000 2.488 4 V HA 0.367 4.418 4.120 -0.115 0.000 0.293 4 V C -0.132 175.984 176.094 0.037 0.000 1.027 4 V CA -1.197 61.114 62.300 0.017 0.000 0.862 4 V CB 1.849 33.675 31.823 0.006 0.000 1.008 4 V HN 0.840 nan 8.190 nan 0.000 0.428 5 K N 2.006 122.414 120.400 0.014 0.000 2.355 5 K HA 0.273 4.524 4.320 -0.115 0.000 0.270 5 K C 0.706 177.258 176.600 -0.081 0.000 1.003 5 K CA 0.189 56.478 56.287 0.003 0.000 0.957 5 K CB 0.551 33.046 32.500 -0.009 0.000 0.939 5 K HN 0.713 nan 8.250 nan 0.000 0.482 6 S N 2.798 118.374 115.700 -0.207 0.000 2.885 6 S HA -0.091 4.310 4.470 -0.115 0.000 0.334 6 S C 1.101 175.575 174.600 -0.209 0.000 1.224 6 S CA -0.187 57.794 58.200 -0.365 0.000 1.080 6 S CB -0.211 62.506 63.200 -0.805 0.000 0.801 6 S HN 0.544 nan 8.310 nan 0.000 0.510 7 L N 5.493 126.592 121.223 -0.206 0.000 2.056 7 L HA -0.100 4.172 4.340 -0.115 0.000 0.207 7 L C 2.363 179.166 176.870 -0.112 0.000 1.078 7 L CA 1.152 55.875 54.840 -0.194 0.000 0.749 7 L CB -0.459 41.305 42.059 -0.491 0.000 0.901 7 L HN 0.679 nan 8.230 nan 0.000 0.433 8 L N -0.466 120.639 121.223 -0.196 0.000 2.046 8 L HA -0.229 4.042 4.340 -0.115 0.000 0.208 8 L C 2.228 178.995 176.870 -0.171 0.000 1.077 8 L CA 1.139 55.881 54.840 -0.163 0.000 0.747 8 L CB -0.734 41.183 42.059 -0.236 0.000 0.896 8 L HN 0.277 nan 8.230 nan 0.000 0.432 9 D N -0.153 120.158 120.400 -0.148 0.000 2.144 9 D HA -0.163 4.408 4.640 -0.115 0.000 0.199 9 D C 2.401 178.687 176.300 -0.023 0.000 0.984 9 D CA 1.649 55.615 54.000 -0.058 0.000 0.834 9 D CB -0.171 40.603 40.800 -0.042 0.000 0.955 9 D HN 0.332 nan 8.370 nan 0.000 0.465 10 S N 0.188 115.869 115.700 -0.032 0.000 2.419 10 S HA -0.158 4.243 4.470 -0.115 0.000 0.235 10 S C 1.448 176.045 174.600 -0.005 0.000 1.019 10 S CA 0.933 59.131 58.200 -0.003 0.000 0.982 10 S CB -0.168 63.042 63.200 0.016 0.000 0.789 10 S HN 0.228 nan 8.310 nan 0.000 0.490 11 K N 0.335 120.726 120.400 -0.015 0.000 2.387 11 K HA 0.326 4.577 4.320 -0.115 0.000 0.203 11 K C 0.953 177.523 176.600 -0.051 0.000 1.030 11 K CA 0.298 56.556 56.287 -0.048 0.000 1.099 11 K CB 0.439 32.886 32.500 -0.090 0.000 0.863 11 K HN 0.482 nan 8.250 nan 0.000 0.529 12 G N 2.457 111.233 108.800 -0.040 0.000 2.198 12 G HA2 -0.263 3.628 3.960 -0.115 0.000 0.260 12 G HA3 -0.263 3.628 3.960 -0.115 0.000 0.260 12 G C 0.021 174.848 174.900 -0.122 0.000 1.025 12 G CA -0.099 45.014 45.100 0.023 0.000 0.769 12 G HN 0.293 nan 8.290 nan 0.000 0.507 13 I N 1.776 122.103 120.570 -0.406 0.000 2.337 13 I HA 0.330 4.431 4.170 -0.115 0.000 0.291 13 I C 0.177 175.784 176.117 -0.850 0.000 1.046 13 I CA -0.363 60.628 61.300 -0.514 0.000 1.324 13 I CB 0.544 38.285 38.000 -0.432 0.000 1.409 13 I HN 0.140 nan 8.210 nan 0.000 0.494 14 H N 6.942 125.957 119.070 -0.092 0.000 3.162 14 H HA 0.314 4.801 4.556 -0.115 0.000 0.309 14 H C -1.126 174.350 175.328 0.247 0.000 1.156 14 H CA -0.388 55.690 56.048 0.050 0.000 1.586 14 H CB 0.550 30.386 29.762 0.123 0.000 1.740 14 H HN 0.497 nan 8.280 nan 0.000 0.525 15 Y N 1.308 121.641 120.300 0.055 0.000 2.488 15 Y HA 0.256 4.738 4.550 -0.113 0.000 0.325 15 Y C 0.808 176.498 175.900 -0.351 0.000 1.204 15 Y CA -0.739 57.197 58.100 -0.273 0.000 1.229 15 Y CB 1.906 40.181 38.460 -0.308 0.000 1.274 15 Y HN 0.450 nan 8.280 nan 0.000 0.493 16 N N -0.634 117.651 118.700 -0.691 0.000 3.479 16 N HA 0.201 4.872 4.740 -0.115 0.000 0.336 16 N C -0.609 174.740 175.510 -0.269 0.000 1.623 16 N CA -0.373 52.548 53.050 -0.215 0.000 0.759 16 N CB 1.664 40.214 38.487 0.105 0.000 2.016 16 N HN 0.654 nan 8.380 nan 0.000 0.637 17 Q N -0.793 119.050 119.800 0.072 0.000 2.246 17 Q HA 0.337 4.608 4.340 -0.115 0.000 0.222 17 Q C 0.686 176.812 176.000 0.209 0.000 0.851 17 Q CA -0.244 55.641 55.803 0.138 0.000 0.945 17 Q CB 1.470 30.313 28.738 0.174 0.000 1.122 17 Q HN 0.581 nan 8.270 nan 0.000 0.508 18 G N 0.906 109.866 108.800 0.266 0.000 2.945 18 G HA2 0.073 3.964 3.960 -0.115 0.000 0.156 18 G HA3 0.073 3.964 3.960 -0.115 0.000 0.156 18 G C -0.306 174.715 174.900 0.201 0.000 1.375 18 G CA -0.465 44.766 45.100 0.218 0.000 1.039 18 G HN 0.075 nan 8.290 nan 0.000 0.586 19 N N 1.292 120.057 118.700 0.108 0.000 2.492 19 N HA 0.120 4.791 4.740 -0.115 0.000 0.260 19 N C -1.572 173.849 175.510 -0.148 0.000 1.215 19 N CA -1.042 51.992 53.050 -0.027 0.000 0.923 19 N CB 1.793 40.276 38.487 -0.008 0.000 1.092 19 N HN 0.044 nan 8.380 nan 0.000 0.448 20 P HA 0.052 nan 4.420 nan 0.000 0.255 20 P C 0.457 177.427 177.300 -0.551 0.000 1.248 20 P CA 0.374 63.189 63.100 -0.475 0.000 0.807 20 P CB -0.070 31.307 31.700 -0.539 0.000 1.150 21 Y N 2.310 122.455 120.300 -0.259 0.000 2.241 21 Y HA -0.200 4.279 4.550 -0.118 0.000 0.286 21 Y C 2.051 177.842 175.900 -0.182 0.000 1.166 21 Y CA 1.518 59.465 58.100 -0.256 0.000 1.203 21 Y CB -1.115 37.245 38.460 -0.167 0.000 0.977 21 Y HN 0.160 nan 8.280 nan 0.000 0.529 22 N N 0.099 118.781 118.700 -0.029 0.000 2.268 22 N HA 0.005 4.676 4.740 -0.115 0.000 0.204 22 N C 0.863 176.177 175.510 -0.325 0.000 1.124 22 N CA 0.222 53.237 53.050 -0.058 0.000 0.838 22 N CB -0.814 37.704 38.487 0.052 0.000 0.994 22 N HN 0.379 nan 8.380 nan 0.000 0.489 23 L N -0.338 120.648 121.223 -0.394 0.000 2.265 23 L HA 0.031 4.302 4.340 -0.115 0.000 0.215 23 L C 1.334 177.878 176.870 -0.545 0.000 1.117 23 L CA 1.028 55.511 54.840 -0.595 0.000 0.782 23 L CB -0.083 41.777 42.059 -0.331 0.000 0.914 23 L HN 0.210 nan 8.230 nan 0.000 0.441 24 L N -1.374 119.681 121.223 -0.280 0.000 2.906 24 L HA 0.139 4.410 4.340 -0.115 0.000 0.255 24 L C 0.987 177.829 176.870 -0.047 0.000 1.166 24 L CA -0.322 54.458 54.840 -0.102 0.000 0.977 24 L CB 0.157 42.177 42.059 -0.064 0.000 1.313 24 L HN 0.192 nan 8.230 nan 0.000 0.549 25 T N -2.172 112.349 114.554 -0.055 0.000 2.813 25 T HA 0.282 4.563 4.350 -0.115 0.000 0.297 25 T C -2.462 172.208 174.700 -0.051 0.000 1.036 25 T CA -1.456 60.544 62.100 -0.167 0.000 1.044 25 T CB 0.481 69.259 68.868 -0.149 0.000 0.993 25 T HN -0.187 nan 8.240 nan 0.000 0.535 26 P HA 0.218 nan 4.420 nan 0.000 0.266 26 P C -0.624 176.762 177.300 0.144 0.000 1.195 26 P CA -0.430 62.624 63.100 -0.077 0.000 0.768 26 P CB 0.297 31.807 31.700 -0.316 0.000 0.838 27 V N 5.363 125.340 119.914 0.105 0.000 2.461 27 V HA 0.139 4.191 4.120 -0.115 0.000 0.275 27 V C 0.922 177.034 176.094 0.029 0.000 1.047 27 V CA -0.434 61.833 62.300 -0.056 0.000 0.955 27 V CB 0.281 31.980 31.823 -0.205 0.000 0.988 27 V HN 0.416 nan 8.190 nan 0.000 0.471 28 I N 4.543 125.042 120.570 -0.119 0.000 2.752 28 I HA -0.029 4.072 4.170 -0.115 0.000 0.289 28 I C 1.227 177.177 176.117 -0.279 0.000 1.197 28 I CA 0.660 61.725 61.300 -0.391 0.000 1.432 28 I CB 0.419 38.277 38.000 -0.237 0.000 1.359 28 I HN 0.758 nan 8.210 nan 0.000 0.571 29 E N 4.670 124.629 120.200 -0.402 0.000 2.340 29 E HA 0.121 4.402 4.350 -0.115 0.000 0.198 29 E C -0.104 176.426 176.600 -0.116 0.000 0.961 29 E CA 0.437 56.729 56.400 -0.179 0.000 0.905 29 E CB 0.508 30.137 29.700 -0.118 0.000 0.884 29 E HN 0.517 nan 8.360 nan 0.000 0.491 30 K N 0.321 120.646 120.400 -0.126 0.000 2.400 30 K HA 0.476 4.728 4.320 -0.115 0.000 0.246 30 K C -1.141 175.478 176.600 0.032 0.000 0.995 30 K CA -0.807 55.450 56.287 -0.051 0.000 0.840 30 K CB 2.948 35.400 32.500 -0.080 0.000 1.293 30 K HN -0.224 nan 8.250 nan 0.000 0.445 31 V N 2.046 121.974 119.914 0.024 0.000 2.407 31 V HA 0.186 4.237 4.120 -0.115 0.000 0.278 31 V C -0.029 176.063 176.094 -0.004 0.000 1.037 31 V CA -0.637 61.703 62.300 0.066 0.000 0.900 31 V CB 1.079 32.930 31.823 0.047 0.000 0.983 31 V HN 0.597 nan 8.190 nan 0.000 0.459 32 K N 6.658 127.058 120.400 0.000 0.000 2.349 32 K HA 0.258 4.509 4.320 -0.115 0.000 0.288 32 K C -2.422 174.182 176.600 0.006 0.000 1.058 32 K CA -1.503 54.728 56.287 -0.094 0.000 0.953 32 K CB 0.737 33.152 32.500 -0.141 0.000 0.997 32 K HN 0.364 nan 8.250 nan 0.000 0.477 33 P HA -0.051 nan 4.420 nan 0.000 0.261 33 P C 0.308 177.625 177.300 0.028 0.000 1.173 33 P CA 0.965 64.070 63.100 0.008 0.000 0.760 33 P CB 0.581 32.280 31.700 -0.002 0.000 0.783 34 G N 2.091 110.912 108.800 0.035 0.000 2.179 34 G HA2 -0.271 3.620 3.960 -0.115 0.000 0.260 34 G HA3 -0.271 3.620 3.960 -0.115 0.000 0.260 34 G C 0.123 175.063 174.900 0.067 0.000 0.977 34 G CA 0.074 45.199 45.100 0.042 0.000 0.641 34 G HN 0.637 nan 8.290 nan 0.000 0.533 35 E N 0.886 121.144 120.200 0.097 0.000 2.346 35 E HA 0.397 4.678 4.350 -0.115 0.000 0.239 35 E C -0.461 176.224 176.600 0.142 0.000 0.943 35 E CA -0.533 55.962 56.400 0.159 0.000 0.751 35 E CB 0.271 30.125 29.700 0.256 0.000 1.241 35 E HN 0.228 nan 8.360 nan 0.000 0.423 36 Q N 2.260 122.093 119.800 0.056 0.000 2.372 36 Q HA 0.333 4.605 4.340 -0.115 0.000 0.259 36 Q C -0.907 175.022 176.000 -0.119 0.000 0.993 36 Q CA -0.362 55.436 55.803 -0.008 0.000 0.854 36 Q CB 1.694 30.425 28.738 -0.013 0.000 1.231 36 Q HN 0.620 nan 8.270 nan 0.000 0.462 37 S N 0.388 115.937 115.700 -0.252 0.000 2.587 37 S HA 0.615 5.016 4.470 -0.115 0.000 0.269 37 S C -0.629 173.750 174.600 -0.368 0.000 1.154 37 S CA -0.684 57.433 58.200 -0.137 0.000 0.824 37 S CB 0.481 63.649 63.200 -0.052 0.000 1.118 37 S HN 0.399 nan 8.310 nan 0.000 0.462 38 F N 0.206 120.161 119.950 0.009 0.000 2.781 38 F HA 0.344 4.784 4.527 -0.145 0.000 0.322 38 F C 0.342 176.112 175.800 -0.050 0.000 1.108 38 F CA -0.458 57.526 58.000 -0.027 0.000 1.179 38 F CB 0.925 39.884 39.000 -0.068 0.000 1.072 38 F HN 0.397 nan 8.300 nan 0.000 0.545 39 V N 1.269 121.236 119.914 0.087 0.000 2.617 39 V HA 0.221 4.272 4.120 -0.115 0.000 0.304 39 V C 1.367 177.456 176.094 -0.008 0.000 1.040 39 V CA 1.290 63.602 62.300 0.020 0.000 1.149 39 V CB 0.067 31.892 31.823 0.004 0.000 0.914 39 V HN 0.702 nan 8.190 nan 0.000 0.487 40 G N 3.311 112.087 108.800 -0.040 0.000 2.184 40 G HA2 -0.241 3.650 3.960 -0.115 0.000 0.264 40 G HA3 -0.241 3.650 3.960 -0.115 0.000 0.264 40 G C 0.118 174.972 174.900 -0.077 0.000 0.975 40 G CA 0.361 45.424 45.100 -0.061 0.000 0.642 40 G HN 0.702 nan 8.290 nan 0.000 0.536 41 Q N 0.196 119.975 119.800 -0.035 0.000 2.222 41 Q HA 0.451 4.722 4.340 -0.115 0.000 0.252 41 Q C 0.054 176.023 176.000 -0.051 0.000 0.926 41 Q CA -0.896 54.906 55.803 -0.001 0.000 0.899 41 Q CB 0.999 29.807 28.738 0.118 0.000 1.250 41 Q HN 0.501 nan 8.270 nan 0.000 0.441 42 H N 0.410 119.511 119.070 0.051 0.000 2.815 42 H HA 0.143 4.636 4.556 -0.105 0.000 0.350 42 H C -0.116 175.245 175.328 0.054 0.000 1.080 42 H CA 0.051 56.124 56.048 0.043 0.000 1.433 42 H CB 0.853 30.631 29.762 0.027 0.000 1.432 42 H HN 0.715 nan 8.280 nan 0.000 0.592 43 A N 2.390 125.317 122.820 0.179 0.000 2.406 43 A HA 0.418 4.669 4.320 -0.115 0.000 0.243 43 A C 0.514 178.221 177.584 0.205 0.000 1.082 43 A CA 0.013 52.152 52.037 0.171 0.000 0.786 43 A CB 0.027 19.212 19.000 0.309 0.000 1.029 43 A HN 0.848 nan 8.150 nan 0.000 0.495 44 A N 0.712 123.637 122.820 0.176 0.000 2.466 44 A HA 0.394 4.645 4.320 -0.115 0.000 0.238 44 A C 1.651 179.400 177.584 0.274 0.000 1.074 44 A CA 0.476 52.624 52.037 0.184 0.000 0.774 44 A CB -0.394 18.683 19.000 0.128 0.000 1.015 44 A HN 1.704 nan 8.150 nan 0.000 0.498 45 T N -0.079 114.611 114.554 0.226 0.000 2.833 45 T HA 0.332 4.613 4.350 -0.115 0.000 0.269 45 T C 1.149 175.951 174.700 0.170 0.000 1.054 45 T CA 1.141 63.385 62.100 0.240 0.000 1.135 45 T CB -0.901 68.057 68.868 0.151 0.000 0.869 45 T HN 2.665 nan 8.240 nan 0.000 0.466 46 G N -0.198 108.675 108.800 0.121 0.000 2.895 46 G HA2 -0.112 3.779 3.960 -0.115 0.000 0.686 46 G HA3 -0.112 3.779 3.960 -0.115 0.000 0.686 46 G C 0.737 175.667 174.900 0.049 0.000 1.108 46 G CA -0.315 44.820 45.100 0.059 0.000 0.761 46 G HN 1.119 nan 8.290 nan 0.000 0.611 47 C N 0.629 119.964 119.300 0.058 0.000 2.411 47 C HA 0.013 4.404 4.460 -0.115 0.000 0.279 47 C C 2.686 177.626 174.990 -0.083 0.000 1.288 47 C CA 1.600 60.606 59.018 -0.021 0.000 1.764 47 C CB -1.522 26.145 27.740 -0.122 0.000 1.974 47 C HN 1.005 nan 8.230 nan 0.000 0.498 48 V N 2.188 122.074 119.914 -0.045 0.000 2.295 48 V HA -0.142 3.909 4.120 -0.115 0.000 0.246 48 V C 3.228 179.325 176.094 0.006 0.000 1.049 48 V CA 2.394 64.703 62.300 0.016 0.000 1.024 48 V CB -1.432 30.383 31.823 -0.014 0.000 0.648 48 V HN 0.711 nan 8.190 nan 0.000 0.447 49 A N -0.444 122.363 122.820 -0.022 0.000 1.898 49 A HA -0.205 4.046 4.320 -0.115 0.000 0.216 49 A C 2.398 179.986 177.584 0.007 0.000 1.181 49 A CA 2.401 54.430 52.037 -0.013 0.000 0.620 49 A CB -0.952 18.059 19.000 0.018 0.000 0.819 49 A HN 0.494 nan 8.150 nan 0.000 0.442 50 T N 0.332 114.892 114.554 0.010 0.000 2.746 50 T HA -0.035 4.246 4.350 -0.115 0.000 0.267 50 T C 2.236 176.949 174.700 0.022 0.000 1.039 50 T CA 1.637 63.748 62.100 0.019 0.000 1.142 50 T CB -0.458 68.409 68.868 -0.003 0.000 0.866 50 T HN 0.594 nan 8.240 nan 0.000 0.444 51 A N 1.356 124.159 122.820 -0.028 0.000 1.858 51 A HA -0.135 4.116 4.320 -0.115 0.000 0.216 51 A C 2.582 180.172 177.584 0.010 0.000 1.190 51 A CA 2.178 54.184 52.037 -0.052 0.000 0.617 51 A CB -1.326 17.592 19.000 -0.137 0.000 0.827 51 A HN 0.471 nan 8.150 nan 0.000 0.443 52 T N 0.365 114.939 114.554 0.033 0.000 2.746 52 T HA -0.035 4.246 4.350 -0.115 0.000 0.267 52 T C 2.206 176.870 174.700 -0.059 0.000 1.039 52 T CA 1.675 63.743 62.100 -0.053 0.000 1.142 52 T CB -0.484 68.296 68.868 -0.147 0.000 0.866 52 T HN 0.601 nan 8.240 nan 0.000 0.444 53 A N 1.312 124.138 122.820 0.011 0.000 1.933 53 A HA -0.161 4.090 4.320 -0.115 0.000 0.218 53 A C 2.298 180.018 177.584 0.225 0.000 1.175 53 A CA 1.459 53.569 52.037 0.123 0.000 0.628 53 A CB -0.623 18.482 19.000 0.176 0.000 0.814 53 A HN 0.540 nan 8.150 nan 0.000 0.444 54 Q N -0.559 119.319 119.800 0.131 0.000 2.084 54 Q HA -0.134 4.138 4.340 -0.115 0.000 0.202 54 Q C 2.047 178.007 176.000 -0.068 0.000 0.978 54 Q CA 1.615 57.364 55.803 -0.090 0.000 0.844 54 Q CB -0.336 28.297 28.738 -0.175 0.000 0.898 54 Q HN 0.766 nan 8.270 nan 0.000 0.426 55 I N 0.228 120.775 120.570 -0.038 0.000 2.226 55 I HA -0.296 3.805 4.170 -0.115 0.000 0.245 55 I C 2.363 178.541 176.117 0.102 0.000 1.100 55 I CA 1.090 62.386 61.300 -0.006 0.000 1.374 55 I CB -0.246 37.739 38.000 -0.025 0.000 1.057 55 I HN 0.263 nan 8.210 nan 0.000 0.413 56 M N 0.329 119.959 119.600 0.049 0.000 2.108 56 M HA -0.238 4.173 4.480 -0.115 0.000 0.261 56 M C 2.358 178.584 176.300 -0.123 0.000 1.066 56 M CA 1.709 57.049 55.300 0.066 0.000 1.107 56 M CB -0.434 32.183 32.600 0.028 0.000 1.356 56 M HN 0.023 nan 8.290 nan 0.000 0.406 57 K N 0.290 120.696 120.400 0.009 0.000 2.097 57 K HA -0.196 4.055 4.320 -0.115 0.000 0.206 57 K C 1.749 178.250 176.600 -0.166 0.000 1.049 57 K CA 1.532 57.811 56.287 -0.012 0.000 0.933 57 K CB -0.776 31.850 32.500 0.210 0.000 0.717 57 K HN 0.342 nan 8.250 nan 0.000 0.442 58 Y N 0.503 120.652 120.300 -0.251 0.000 2.151 58 Y HA -0.272 4.209 4.550 -0.115 0.000 0.284 58 Y C 1.760 177.402 175.900 -0.430 0.000 1.166 58 Y CA 2.231 60.116 58.100 -0.358 0.000 1.163 58 Y CB -0.095 38.093 38.460 -0.452 0.000 0.974 58 Y HN 0.311 nan 8.280 nan 0.000 0.511 59 H N -0.333 118.642 119.070 -0.158 0.000 2.551 59 H HA 0.081 4.568 4.556 -0.115 0.000 0.266 59 H C 0.257 175.337 175.328 -0.412 0.000 0.964 59 H CA 0.710 56.626 56.048 -0.219 0.000 1.180 59 H CB -0.220 29.536 29.762 -0.010 0.000 1.408 59 H HN 0.317 nan 8.280 nan 0.000 0.563 60 N N 0.528 118.849 118.700 -0.632 0.000 2.699 60 N HA -0.280 4.391 4.740 -0.115 0.000 0.256 60 N C -0.954 173.814 175.510 -1.237 0.000 0.993 60 N CA 0.901 53.200 53.050 -1.251 0.000 0.759 60 N CB -1.624 36.554 38.487 -0.515 0.000 0.906 60 N HN 0.486 nan 8.380 nan 0.000 0.541 61 Y N -0.358 119.247 120.300 -1.158 0.000 2.513 61 Y HA 0.492 4.973 4.550 -0.115 0.000 0.340 61 Y C -2.571 173.343 175.900 0.023 0.000 1.055 61 Y CA -1.686 56.166 58.100 -0.414 0.000 1.020 61 Y CB 2.179 40.369 38.460 -0.450 0.000 1.301 61 Y HN -0.051 nan 8.280 nan 0.000 0.453 62 P HA 0.278 nan 4.420 nan 0.000 0.283 62 P C -0.658 176.727 177.300 0.141 0.000 1.271 62 P CA -0.250 62.364 63.100 -0.810 0.000 0.841 62 P CB 1.564 32.942 31.700 -0.537 0.000 1.122 63 N N -0.070 118.635 118.700 0.007 0.000 2.270 63 N HA -0.067 4.604 4.740 -0.115 0.000 0.181 63 N C 0.495 176.105 175.510 0.167 0.000 1.016 63 N CA 1.385 54.571 53.050 0.228 0.000 0.870 63 N CB -0.219 38.356 38.487 0.147 0.000 0.979 63 N HN 0.419 nan 8.380 nan 0.000 0.431 64 K N 0.400 120.850 120.400 0.084 0.000 2.471 64 K HA 0.499 4.750 4.320 -0.115 0.000 0.252 64 K C -0.154 176.508 176.600 0.103 0.000 0.938 64 K CA -0.625 55.693 56.287 0.052 0.000 0.796 64 K CB 1.520 34.029 32.500 0.015 0.000 1.161 64 K HN -0.023 nan 8.250 nan 0.000 0.425 65 G N 2.924 111.801 108.800 0.129 0.000 2.636 65 G HA2 0.186 4.078 3.960 -0.115 0.000 0.246 65 G HA3 0.186 4.078 3.960 -0.115 0.000 0.246 65 G C 0.247 175.176 174.900 0.048 0.000 1.216 65 G CA -0.476 44.725 45.100 0.170 0.000 0.854 65 G HN 0.632 nan 8.290 nan 0.000 0.572 66 L N -0.881 120.350 121.223 0.014 0.000 2.445 66 L HA 0.326 4.597 4.340 -0.115 0.000 0.207 66 L C 0.447 177.312 176.870 -0.009 0.000 1.053 66 L CA 0.714 55.559 54.840 0.008 0.000 0.841 66 L CB 0.203 42.276 42.059 0.024 0.000 1.074 66 L HN 0.280 nan 8.230 nan 0.000 0.479 67 K N -0.065 120.308 120.400 -0.044 0.000 2.525 67 K HA 0.282 4.533 4.320 -0.115 0.000 0.254 67 K C -1.358 175.229 176.600 -0.022 0.000 0.934 67 K CA -0.565 55.714 56.287 -0.014 0.000 0.802 67 K CB 1.924 34.425 32.500 0.002 0.000 1.295 67 K HN -0.173 nan 8.250 nan 0.000 0.433 68 D N 0.892 121.317 120.400 0.042 0.000 2.363 68 D HA 0.068 4.639 4.640 -0.115 0.000 0.240 68 D C -0.628 175.769 176.300 0.162 0.000 1.236 68 D CA 0.371 54.417 54.000 0.077 0.000 0.927 68 D CB 0.425 41.356 40.800 0.219 0.000 1.150 68 D HN 0.302 nan 8.370 nan 0.000 0.458 69 Y N -0.776 119.532 120.300 0.013 0.000 2.492 69 Y HA 0.365 4.844 4.550 -0.118 0.000 0.346 69 Y C -0.702 175.318 175.900 0.199 0.000 0.997 69 Y CA -0.490 57.653 58.100 0.072 0.000 1.025 69 Y CB 2.284 40.748 38.460 0.007 0.000 1.263 69 Y HN 0.242 nan 8.280 nan 0.000 0.454 70 T N 5.715 120.080 114.554 -0.315 0.000 2.909 70 T HA 0.700 4.981 4.350 -0.115 0.000 0.299 70 T C -1.842 172.762 174.700 -0.160 0.000 1.073 70 T CA -0.291 61.782 62.100 -0.045 0.000 0.999 70 T CB 0.696 69.592 68.868 0.048 0.000 1.098 70 T HN 0.678 nan 8.240 nan 0.000 0.477 71 Y N -0.424 119.805 120.300 -0.117 0.000 2.725 71 Y HA 0.751 5.233 4.550 -0.113 0.000 0.333 71 Y C -1.114 174.796 175.900 0.016 0.000 1.242 71 Y CA -1.132 56.930 58.100 -0.062 0.000 1.059 71 Y CB 1.111 39.601 38.460 0.050 0.000 1.306 71 Y HN 0.459 nan 8.280 nan 0.000 0.454 72 T N 3.382 117.877 114.554 -0.098 0.000 2.792 72 T HA 0.385 4.666 4.350 -0.115 0.000 0.280 72 T C -0.775 173.881 174.700 -0.072 0.000 0.990 72 T CA -0.559 61.447 62.100 -0.157 0.000 0.960 72 T CB 1.136 69.986 68.868 -0.030 0.000 0.939 72 T HN 0.549 nan 8.240 nan 0.000 0.439 73 L N 2.971 124.115 121.223 -0.130 0.000 2.514 73 L HA 0.141 4.413 4.340 -0.115 0.000 0.280 73 L C 1.137 178.099 176.870 0.154 0.000 1.223 73 L CA 0.449 55.328 54.840 0.064 0.000 0.864 73 L CB 0.337 42.427 42.059 0.052 0.000 1.118 73 L HN 0.769 nan 8.230 nan 0.000 0.494 74 S N 1.321 117.123 115.700 0.169 0.000 2.558 74 S HA -0.027 4.374 4.470 -0.115 0.000 0.293 74 S C 1.428 176.031 174.600 0.005 0.000 1.292 74 S CA 0.125 58.382 58.200 0.095 0.000 1.063 74 S CB 0.388 63.645 63.200 0.096 0.000 0.831 74 S HN 0.779 nan 8.310 nan 0.000 0.499 75 S N 3.942 119.531 115.700 -0.185 0.000 2.500 75 S HA -0.057 4.344 4.470 -0.115 0.000 0.239 75 S C 1.122 175.415 174.600 -0.512 0.000 0.989 75 S CA 0.725 58.557 58.200 -0.614 0.000 0.951 75 S CB -0.354 62.642 63.200 -0.341 0.000 0.759 75 S HN 0.788 nan 8.310 nan 0.000 0.523 76 N N 2.088 120.694 118.700 -0.157 0.000 2.336 76 N HA 0.084 4.755 4.740 -0.115 0.000 0.189 76 N C -0.041 175.509 175.510 0.067 0.000 1.113 76 N CA 0.081 53.108 53.050 -0.039 0.000 0.858 76 N CB -0.383 38.097 38.487 -0.011 0.000 0.970 76 N HN 0.463 nan 8.380 nan 0.000 0.471 77 N N 2.807 121.621 118.700 0.189 0.000 2.431 77 N HA 0.043 4.714 4.740 -0.115 0.000 0.265 77 N C -1.821 173.842 175.510 0.255 0.000 1.184 77 N CA -1.127 52.094 53.050 0.285 0.000 0.943 77 N CB 1.437 40.187 38.487 0.438 0.000 1.080 77 N HN 0.057 nan 8.380 nan 0.000 0.477 78 P HA 0.015 nan 4.420 nan 0.000 0.249 78 P C 0.157 177.232 177.300 -0.375 0.000 1.229 78 P CA 0.667 63.612 63.100 -0.259 0.000 0.788 78 P CB -0.018 31.402 31.700 -0.466 0.000 1.072 79 Y N -1.520 118.782 120.300 0.004 0.000 2.478 79 Y HA 0.273 4.652 4.550 -0.286 0.000 0.261 79 Y C 0.826 176.320 175.900 -0.676 0.000 1.127 79 Y CA -0.158 57.758 58.100 -0.306 0.000 1.288 79 Y CB 0.161 38.394 38.460 -0.378 0.000 1.084 79 Y HN -0.227 nan 8.280 nan 0.000 0.530 80 F N -0.243 119.707 119.950 -0.000 0.000 2.588 80 F HA 0.345 4.985 4.527 0.189 0.000 0.314 80 F C -0.183 175.390 175.800 -0.380 0.000 1.069 80 F CA -1.617 56.303 58.000 -0.133 0.000 0.931 80 F CB 0.945 39.883 39.000 -0.104 0.000 1.260 80 F HN -0.240 nan 8.300 nan 0.000 0.465 81 N N 1.178 119.826 118.700 -0.085 0.000 2.508 81 N HA 0.101 4.772 4.740 -0.115 0.000 0.264 81 N C -0.728 174.621 175.510 -0.267 0.000 1.216 81 N CA 0.007 52.965 53.050 -0.154 0.000 0.943 81 N CB 0.412 38.882 38.487 -0.029 0.000 1.113 81 N HN 0.523 nan 8.380 nan 0.000 0.447 82 H N 0.708 119.822 119.070 0.073 0.000 2.499 82 H HA 0.409 4.913 4.556 -0.086 0.000 0.340 82 H C -1.659 173.686 175.328 0.029 0.000 1.148 82 H CA -1.242 54.837 56.048 0.051 0.000 1.215 82 H CB 0.634 30.423 29.762 0.045 0.000 1.529 82 H HN 0.352 nan 8.280 nan 0.000 0.510 83 P HA 0.205 nan 4.420 nan 0.000 0.278 83 P C -0.478 176.853 177.300 0.052 0.000 1.238 83 P CA -0.684 62.492 63.100 0.126 0.000 0.794 83 P CB 0.959 32.695 31.700 0.060 0.000 0.955 84 K N 2.573 122.995 120.400 0.036 0.000 2.449 84 K HA 0.294 4.545 4.320 -0.115 0.000 0.257 84 K C -0.857 175.663 176.600 -0.133 0.000 0.989 84 K CA -0.368 55.878 56.287 -0.068 0.000 0.916 84 K CB -0.003 32.417 32.500 -0.133 0.000 1.136 84 K HN 0.266 nan 8.250 nan 0.000 0.439 85 N N 4.728 123.355 118.700 -0.121 0.000 2.426 85 N HA 0.334 5.005 4.740 -0.115 0.000 0.275 85 N C -0.973 174.445 175.510 -0.153 0.000 1.019 85 N CA -0.447 52.515 53.050 -0.146 0.000 0.941 85 N CB 1.151 39.590 38.487 -0.081 0.000 1.123 85 N HN 0.313 nan 8.380 nan 0.000 0.486 86 L N 1.938 123.020 121.223 -0.235 0.000 2.330 86 L HA 0.618 4.889 4.340 -0.115 0.000 0.271 86 L C -0.605 176.341 176.870 0.126 0.000 1.013 86 L CA -0.801 53.982 54.840 -0.096 0.000 0.816 86 L CB 1.207 43.155 42.059 -0.184 0.000 1.287 86 L HN 0.418 nan 8.230 nan 0.000 0.435 87 F N 1.820 121.787 119.950 0.028 0.000 2.574 87 F HA 0.812 5.268 4.527 -0.118 0.000 0.313 87 F C -1.123 174.739 175.800 0.103 0.000 1.130 87 F CA -0.916 57.121 58.000 0.061 0.000 0.936 87 F CB 1.494 40.500 39.000 0.010 0.000 1.219 87 F HN 0.502 nan 8.300 nan 0.000 0.445 88 A N 4.383 126.884 122.820 -0.533 0.000 2.311 88 A HA 0.742 4.993 4.320 -0.115 0.000 0.306 88 A C -0.340 176.732 177.584 -0.852 0.000 1.189 88 A CA -0.274 51.428 52.037 -0.560 0.000 0.791 88 A CB 0.779 19.727 19.000 -0.088 0.000 1.172 88 A HN 1.481 nan 8.150 nan 0.000 0.481 89 A N 3.278 125.553 122.820 -0.909 0.000 3.074 89 A HA 0.375 4.627 4.320 -0.115 0.000 0.251 89 A C 0.957 178.421 177.584 -0.201 0.000 1.695 89 A CA -0.163 51.574 52.037 -0.499 0.000 1.343 89 A CB -1.115 17.752 19.000 -0.222 0.000 1.078 89 A HN 0.821 nan 8.150 nan 0.000 0.644 90 I N 0.373 120.848 120.570 -0.159 0.000 2.286 90 I HA -0.266 3.835 4.170 -0.115 0.000 0.248 90 I C 2.758 178.834 176.117 -0.068 0.000 1.115 90 I CA 1.722 62.974 61.300 -0.079 0.000 1.392 90 I CB -0.072 37.842 38.000 -0.144 0.000 1.065 90 I HN 0.645 nan 8.210 nan 0.000 0.418 91 S N -0.342 115.330 115.700 -0.047 0.000 2.419 91 S HA -0.178 4.223 4.470 -0.115 0.000 0.233 91 S C 1.977 176.558 174.600 -0.031 0.000 1.016 91 S CA 1.459 59.647 58.200 -0.021 0.000 0.974 91 S CB -0.949 62.257 63.200 0.010 0.000 0.786 91 S HN 0.601 nan 8.310 nan 0.000 0.492 92 T N -0.790 113.735 114.554 -0.049 0.000 3.065 92 T HA 0.237 4.519 4.350 -0.115 0.000 0.252 92 T C 0.780 175.399 174.700 -0.135 0.000 1.099 92 T CA -0.506 61.556 62.100 -0.063 0.000 1.063 92 T CB -0.250 68.599 68.868 -0.033 0.000 0.948 92 T HN 0.117 nan 8.240 nan 0.000 0.506 93 R N 2.532 122.897 120.500 -0.226 0.000 2.401 93 R HA 0.241 4.512 4.340 -0.115 0.000 0.299 93 R C -0.188 175.859 176.300 -0.421 0.000 1.064 93 R CA 0.057 55.882 56.100 -0.458 0.000 1.000 93 R CB 0.410 30.162 30.300 -0.913 0.000 0.973 93 R HN 0.436 nan 8.270 nan 0.000 0.438 94 Q N 3.745 123.330 119.800 -0.359 0.000 2.506 94 Q HA 0.181 4.453 4.340 -0.115 0.000 0.242 94 Q C -0.933 174.912 176.000 -0.259 0.000 1.060 94 Q CA -0.477 55.196 55.803 -0.216 0.000 0.826 94 Q CB 0.850 29.522 28.738 -0.110 0.000 1.169 94 Q HN 0.432 nan 8.270 nan 0.000 0.521 95 Y N 1.676 121.913 120.300 -0.106 0.000 2.496 95 Y HA 0.011 4.491 4.550 -0.116 0.000 0.334 95 Y C 1.157 176.841 175.900 -0.360 0.000 1.080 95 Y CA -0.096 57.809 58.100 -0.324 0.000 1.355 95 Y CB 0.469 38.635 38.460 -0.490 0.000 1.193 95 Y HN 0.341 nan 8.280 nan 0.000 0.523 96 N N 3.967 122.552 118.700 -0.192 0.000 2.558 96 N HA 0.014 4.685 4.740 -0.115 0.000 0.233 96 N C -0.197 175.234 175.510 -0.131 0.000 1.038 96 N CA -0.494 52.501 53.050 -0.092 0.000 0.934 96 N CB 0.178 38.644 38.487 -0.036 0.000 1.175 96 N HN 0.706 nan 8.380 nan 0.000 0.512 97 W N 2.490 123.857 121.300 0.111 0.000 2.611 97 W HA 0.011 4.602 4.660 -0.115 0.000 0.251 97 W C 1.362 177.929 176.519 0.079 0.000 1.265 97 W CA 0.079 57.484 57.345 0.099 0.000 1.295 97 W CB -0.061 29.449 29.460 0.083 0.000 1.129 97 W HN 0.572 nan 8.180 nan 0.000 0.630 98 N N 0.068 118.896 118.700 0.214 0.000 2.270 98 N HA -0.147 4.524 4.740 -0.115 0.000 0.181 98 N C 1.312 176.882 175.510 0.100 0.000 1.016 98 N CA 1.164 54.297 53.050 0.137 0.000 0.870 98 N CB -0.327 38.217 38.487 0.096 0.000 0.979 98 N HN 0.067 nan 8.380 nan 0.000 0.431 99 N N 0.501 119.246 118.700 0.075 0.000 2.415 99 N HA 0.092 4.764 4.740 -0.115 0.000 0.176 99 N C -0.090 175.486 175.510 0.110 0.000 1.042 99 N CA 0.347 53.436 53.050 0.064 0.000 0.902 99 N CB 0.380 38.883 38.487 0.027 0.000 0.986 99 N HN 0.257 nan 8.380 nan 0.000 0.447 100 I N 2.733 123.365 120.570 0.104 0.000 2.278 100 I HA 0.086 4.187 4.170 -0.115 0.000 0.300 100 I C 0.186 176.500 176.117 0.328 0.000 1.174 100 I CA -0.172 61.245 61.300 0.195 0.000 1.347 100 I CB -0.139 37.851 38.000 -0.016 0.000 1.473 100 I HN -0.162 nan 8.210 nan 0.000 0.595 101 L N 7.813 129.199 121.223 0.270 0.000 2.473 101 L HA 0.156 4.427 4.340 -0.115 0.000 0.268 101 L C -0.847 176.200 176.870 0.295 0.000 1.215 101 L CA -1.278 53.608 54.840 0.076 0.000 0.823 101 L CB 0.150 41.980 42.059 -0.382 0.000 1.099 101 L HN 0.331 nan 8.230 nan 0.000 0.483 102 P HA -0.033 nan 4.420 nan 0.000 0.225 102 P C 0.417 177.894 177.300 0.294 0.000 1.156 102 P CA 0.900 64.101 63.100 0.169 0.000 0.787 102 P CB 0.428 32.148 31.700 0.034 0.000 0.802 103 T N -1.921 112.802 114.554 0.281 0.000 2.769 103 T HA 0.526 4.807 4.350 -0.115 0.000 0.306 103 T C -2.219 172.535 174.700 0.091 0.000 1.400 103 T CA -0.472 61.893 62.100 0.441 0.000 1.007 103 T CB 0.848 69.942 68.868 0.377 0.000 1.392 103 T HN -0.314 nan 8.240 nan 0.000 0.500 104 Y N 1.154 121.628 120.300 0.289 0.000 2.373 104 Y HA 0.485 4.968 4.550 -0.112 0.000 0.336 104 Y C 1.043 177.005 175.900 0.105 0.000 0.979 104 Y CA -0.562 57.598 58.100 0.099 0.000 1.080 104 Y CB 2.438 40.821 38.460 -0.128 0.000 1.190 104 Y HN 0.683 nan 8.280 nan 0.000 0.446 105 S N -0.429 115.368 115.700 0.163 0.000 2.649 105 S HA 0.517 4.919 4.470 -0.115 0.000 0.246 105 S C 1.105 175.761 174.600 0.093 0.000 1.057 105 S CA 0.401 58.676 58.200 0.125 0.000 1.051 105 S CB 0.922 64.177 63.200 0.091 0.000 1.018 105 S HN 1.139 nan 8.310 nan 0.000 0.569 106 G N 1.617 110.471 108.800 0.089 0.000 3.211 106 G HA2 -0.071 3.820 3.960 -0.115 0.000 0.202 106 G HA3 -0.071 3.820 3.960 -0.115 0.000 0.202 106 G C 0.796 175.728 174.900 0.053 0.000 1.035 106 G CA -0.384 44.755 45.100 0.066 0.000 0.846 106 G HN 0.180 nan 8.290 nan 0.000 0.464 107 R N 1.268 121.794 120.500 0.043 0.000 2.320 107 R HA 0.273 4.544 4.340 -0.115 0.000 0.211 107 R C 0.072 176.391 176.300 0.032 0.000 0.931 107 R CA 0.100 56.218 56.100 0.031 0.000 1.071 107 R CB 0.000 30.313 30.300 0.021 0.000 1.025 107 R HN 0.492 nan 8.270 nan 0.000 0.495 108 E N 1.011 121.242 120.200 0.051 0.000 2.398 108 E HA 0.004 4.285 4.350 -0.115 0.000 0.263 108 E C 0.292 176.929 176.600 0.062 0.000 1.046 108 E CA 0.036 56.472 56.400 0.060 0.000 0.908 108 E CB 0.597 30.378 29.700 0.135 0.000 0.963 108 E HN 0.100 nan 8.360 nan 0.000 0.431 109 S N 1.648 117.378 115.700 0.051 0.000 2.589 109 S HA 0.006 4.407 4.470 -0.115 0.000 0.265 109 S C 1.010 175.635 174.600 0.040 0.000 1.342 109 S CA -0.436 57.787 58.200 0.038 0.000 1.005 109 S CB 0.759 63.976 63.200 0.029 0.000 0.909 109 S HN 0.580 nan 8.310 nan 0.000 0.555 110 N N 0.709 119.421 118.700 0.020 0.000 2.104 110 N HA -0.112 4.559 4.740 -0.115 0.000 0.190 110 N C 1.467 176.980 175.510 0.005 0.000 1.024 110 N CA 1.523 54.576 53.050 0.006 0.000 0.853 110 N CB -0.772 37.714 38.487 -0.001 0.000 1.008 110 N HN 0.476 nan 8.380 nan 0.000 0.424 111 V N 0.618 120.539 119.914 0.012 0.000 2.332 111 V HA -0.271 3.781 4.120 -0.115 0.000 0.248 111 V C 2.214 178.324 176.094 0.027 0.000 1.055 111 V CA 1.832 64.138 62.300 0.010 0.000 1.038 111 V CB -0.556 31.274 31.823 0.011 0.000 0.651 111 V HN 0.448 nan 8.190 nan 0.000 0.450 112 Q N -0.641 119.199 119.800 0.066 0.000 2.123 112 Q HA -0.169 4.102 4.340 -0.115 0.000 0.199 112 Q C 2.333 178.440 176.000 0.178 0.000 0.966 112 Q CA 1.329 57.223 55.803 0.152 0.000 0.845 112 Q CB -0.152 28.691 28.738 0.174 0.000 0.907 112 Q HN 0.594 nan 8.270 nan 0.000 0.439 113 K N 0.146 120.590 120.400 0.073 0.000 2.103 113 K HA -0.042 4.210 4.320 -0.115 0.000 0.204 113 K C 2.048 178.545 176.600 -0.171 0.000 1.052 113 K CA 1.072 57.281 56.287 -0.131 0.000 0.945 113 K CB -0.023 32.410 32.500 -0.112 0.000 0.722 113 K HN 0.222 nan 8.250 nan 0.000 0.443 114 M N 0.525 120.073 119.600 -0.087 0.000 2.117 114 M HA -0.155 4.256 4.480 -0.115 0.000 0.262 114 M C 2.479 178.727 176.300 -0.086 0.000 1.065 114 M CA 1.569 56.818 55.300 -0.084 0.000 1.114 114 M CB -0.438 32.131 32.600 -0.051 0.000 1.361 114 M HN 0.203 nan 8.290 nan 0.000 0.408 115 A N 0.536 123.321 122.820 -0.058 0.000 1.865 115 A HA -0.202 4.049 4.320 -0.115 0.000 0.217 115 A C 2.110 179.640 177.584 -0.090 0.000 1.191 115 A CA 1.832 53.836 52.037 -0.054 0.000 0.623 115 A CB -0.827 18.161 19.000 -0.019 0.000 0.826 115 A HN 0.438 nan 8.150 nan 0.000 0.444 116 I N 0.770 121.257 120.570 -0.138 0.000 2.252 116 I HA -0.185 3.916 4.170 -0.115 0.000 0.245 116 I C 2.679 178.662 176.117 -0.222 0.000 1.102 116 I CA 2.225 63.387 61.300 -0.231 0.000 1.385 116 I CB -0.388 37.276 38.000 -0.560 0.000 1.064 116 I HN 0.423 nan 8.210 nan 0.000 0.414 117 S N -0.504 115.049 115.700 -0.244 0.000 2.399 117 S HA -0.244 4.157 4.470 -0.115 0.000 0.231 117 S C 2.036 176.586 174.600 -0.083 0.000 1.022 117 S CA 1.281 59.376 58.200 -0.176 0.000 0.983 117 S CB -0.800 62.274 63.200 -0.210 0.000 0.803 117 S HN 0.689 nan 8.310 nan 0.000 0.480 118 E N 0.877 121.041 120.200 -0.060 0.000 2.047 118 E HA -0.146 4.136 4.350 -0.115 0.000 0.191 118 E C 2.061 178.708 176.600 0.078 0.000 0.987 118 E CA 1.161 57.566 56.400 0.008 0.000 0.799 118 E CB -0.263 29.443 29.700 0.009 0.000 0.752 118 E HN 0.473 nan 8.360 nan 0.000 0.449 119 L N 0.655 121.903 121.223 0.041 0.000 2.012 119 L HA -0.205 4.066 4.340 -0.115 0.000 0.210 119 L C 2.287 179.160 176.870 0.006 0.000 1.073 119 L CA 1.823 56.658 54.840 -0.008 0.000 0.748 119 L CB -0.414 41.545 42.059 -0.165 0.000 0.891 119 L HN 0.252 nan 8.230 nan 0.000 0.431 120 M N -0.728 118.868 119.600 -0.007 0.000 2.159 120 M HA -0.146 4.265 4.480 -0.115 0.000 0.263 120 M C 2.371 178.728 176.300 0.094 0.000 1.063 120 M CA 1.769 57.087 55.300 0.029 0.000 1.110 120 M CB -1.438 31.177 32.600 0.024 0.000 1.374 120 M HN 0.502 nan 8.290 nan 0.000 0.411 121 A N 0.175 123.048 122.820 0.088 0.000 1.897 121 A HA -0.149 4.102 4.320 -0.115 0.000 0.215 121 A C 1.829 179.519 177.584 0.176 0.000 1.181 121 A CA 1.676 53.791 52.037 0.130 0.000 0.620 121 A CB -0.588 18.443 19.000 0.052 0.000 0.821 121 A HN 0.359 nan 8.150 nan 0.000 0.443 122 D N -0.061 120.442 120.400 0.172 0.000 2.092 122 D HA -0.121 4.450 4.640 -0.115 0.000 0.193 122 D C 2.108 178.595 176.300 0.311 0.000 0.994 122 D CA 1.591 55.741 54.000 0.250 0.000 0.828 122 D CB -0.544 40.488 40.800 0.386 0.000 0.963 122 D HN 0.193 nan 8.370 nan 0.000 0.450 123 V N 0.979 121.039 119.914 0.243 0.000 2.295 123 V HA -0.174 3.877 4.120 -0.115 0.000 0.246 123 V C 2.561 178.711 176.094 0.093 0.000 1.049 123 V CA 2.082 64.478 62.300 0.160 0.000 1.024 123 V CB -1.134 30.662 31.823 -0.045 0.000 0.648 123 V HN 0.255 nan 8.190 nan 0.000 0.447 124 G N -0.061 108.810 108.800 0.119 0.000 2.476 124 G HA2 -0.261 3.630 3.960 -0.115 0.000 0.218 124 G HA3 -0.261 3.630 3.960 -0.115 0.000 0.218 124 G C 1.592 176.542 174.900 0.083 0.000 1.164 124 G CA 1.268 46.429 45.100 0.101 0.000 0.768 124 G HN 0.492 nan 8.290 nan 0.000 0.560 125 I N 1.664 122.383 120.570 0.248 0.000 2.226 125 I HA -0.202 3.899 4.170 -0.115 0.000 0.245 125 I C 3.143 179.270 176.117 0.016 0.000 1.100 125 I CA 1.513 63.015 61.300 0.336 0.000 1.374 125 I CB -0.226 38.042 38.000 0.445 0.000 1.057 125 I HN 0.355 nan 8.210 nan 0.000 0.413 126 S N 0.707 116.350 115.700 -0.095 0.000 2.442 126 S HA -0.103 4.298 4.470 -0.115 0.000 0.236 126 S C 1.536 175.726 174.600 -0.683 0.000 1.007 126 S CA 1.060 58.939 58.200 -0.535 0.000 0.965 126 S CB -0.750 62.320 63.200 -0.217 0.000 0.773 126 S HN 0.404 nan 8.310 nan 0.000 0.504 127 V N -1.775 117.893 119.914 -0.410 0.000 3.177 127 V HA 0.398 4.449 4.120 -0.115 0.000 0.342 127 V C -0.376 175.473 176.094 -0.408 0.000 1.379 127 V CA -0.123 61.955 62.300 -0.370 0.000 1.191 127 V CB -1.650 30.019 31.823 -0.257 0.000 1.167 127 V HN 0.301 nan 8.190 nan 0.000 0.471 128 D N -0.350 119.664 120.400 -0.644 0.000 2.689 128 D HA -0.225 4.346 4.640 -0.115 0.000 0.237 128 D C 0.129 176.127 176.300 -0.504 0.000 1.148 128 D CA 1.134 54.562 54.000 -0.954 0.000 0.656 128 D CB -1.066 39.469 40.800 -0.441 0.000 1.050 128 D HN 0.592 nan 8.370 nan 0.000 0.426 129 M N 1.135 120.479 119.600 -0.426 0.000 2.284 129 M HA 0.055 4.466 4.480 -0.115 0.000 0.351 129 M C -0.044 176.125 176.300 -0.219 0.000 1.443 129 M CA 0.031 55.094 55.300 -0.396 0.000 1.031 129 M CB 0.597 32.717 32.600 -0.799 0.000 1.893 129 M HN 0.062 nan 8.290 nan 0.000 0.456 130 D N 4.805 125.134 120.400 -0.118 0.000 2.517 130 D HA 0.100 4.671 4.640 -0.115 0.000 0.220 130 D C -1.157 175.184 176.300 0.068 0.000 1.158 130 D CA 0.128 54.164 54.000 0.060 0.000 0.992 130 D CB -0.552 40.304 40.800 0.093 0.000 1.058 130 D HN 0.510 nan 8.370 nan 0.000 0.516 131 Y N 1.498 121.914 120.300 0.193 0.000 2.610 131 Y HA 0.383 4.858 4.550 -0.126 0.000 0.332 131 Y C 1.562 177.635 175.900 0.288 0.000 1.201 131 Y CA 0.780 59.001 58.100 0.201 0.000 1.465 131 Y CB 1.160 39.706 38.460 0.144 0.000 1.283 131 Y HN 0.430 nan 8.280 nan 0.000 0.563 132 G N 2.528 111.480 108.800 0.253 0.000 2.561 132 G HA2 0.260 4.151 3.960 -0.115 0.000 0.310 132 G HA3 0.260 4.151 3.960 -0.115 0.000 0.310 132 G C -2.610 172.066 174.900 -0.373 0.000 1.292 132 G CA -1.031 43.928 45.100 -0.234 0.000 0.811 132 G HN 0.246 nan 8.290 nan 0.000 0.482 133 P HA -0.031 nan 4.420 nan 0.000 0.215 133 P C 1.058 178.142 177.300 -0.360 0.000 1.157 133 P CA 1.878 64.478 63.100 -0.833 0.000 0.874 133 P CB 0.054 30.687 31.700 -1.779 0.000 0.790 134 S N -2.338 113.206 115.700 -0.259 0.000 2.638 134 S HA 0.634 5.035 4.470 -0.115 0.000 0.298 134 S C -0.319 174.276 174.600 -0.008 0.000 1.111 134 S CA -0.609 57.557 58.200 -0.056 0.000 1.027 134 S CB 1.628 64.827 63.200 -0.001 0.000 1.064 134 S HN -0.175 nan 8.310 nan 0.000 0.525 135 S N 0.475 116.202 115.700 0.045 0.000 2.594 135 S HA 0.766 5.167 4.470 -0.115 0.000 0.296 135 S C -0.072 174.527 174.600 -0.002 0.000 1.124 135 S CA -0.797 57.419 58.200 0.025 0.000 1.011 135 S CB 1.486 64.700 63.200 0.023 0.000 1.016 135 S HN 1.121 nan 8.310 nan 0.000 0.485 136 G N 0.925 109.719 108.800 -0.010 0.000 2.420 136 G HA2 0.674 4.565 3.960 -0.115 0.000 0.331 136 G HA3 0.674 4.565 3.960 -0.115 0.000 0.331 136 G C -0.857 174.012 174.900 -0.053 0.000 1.168 136 G CA -0.569 44.526 45.100 -0.007 0.000 0.936 136 G HN 0.634 nan 8.290 nan 0.000 0.479 137 S N -0.212 115.456 115.700 -0.054 0.000 2.595 137 S HA 0.593 4.994 4.470 -0.115 0.000 0.281 137 S C 1.269 175.836 174.600 -0.054 0.000 1.117 137 S CA 0.344 58.495 58.200 -0.082 0.000 0.873 137 S CB 1.621 64.743 63.200 -0.128 0.000 1.108 137 S HN 1.390 nan 8.310 nan 0.000 0.477 138 A N 2.250 125.033 122.820 -0.062 0.000 2.076 138 A HA 0.406 4.658 4.320 -0.115 0.000 0.220 138 A C 1.715 179.272 177.584 -0.044 0.000 1.160 138 A CA 1.964 53.973 52.037 -0.045 0.000 0.653 138 A CB -1.718 17.253 19.000 -0.048 0.000 0.801 138 A HN 2.316 nan 8.150 nan 0.000 0.455 139 G N -1.535 107.223 108.800 -0.070 0.000 2.596 139 G HA2 -0.322 3.569 3.960 -0.115 0.000 0.258 139 G HA3 -0.322 3.569 3.960 -0.115 0.000 0.258 139 G C 1.211 176.003 174.900 -0.180 0.000 1.207 139 G CA 0.722 45.794 45.100 -0.048 0.000 0.954 139 G HN 0.776 nan 8.290 nan 0.000 0.551 140 S N 1.049 116.694 115.700 -0.093 0.000 2.372 140 S HA -0.214 4.187 4.470 -0.115 0.000 0.227 140 S C 2.796 177.274 174.600 -0.204 0.000 1.044 140 S CA 3.571 61.651 58.200 -0.201 0.000 1.050 140 S CB -0.734 62.454 63.200 -0.020 0.000 0.901 140 S HN 1.886 nan 8.310 nan 0.000 0.447 141 S N 1.915 117.545 115.700 -0.117 0.000 2.382 141 S HA -0.071 4.330 4.470 -0.115 0.000 0.228 141 S C 1.844 176.368 174.600 -0.127 0.000 1.027 141 S CA 0.635 58.780 58.200 -0.091 0.000 0.991 141 S CB -0.316 62.854 63.200 -0.050 0.000 0.823 141 S HN 0.332 nan 8.310 nan 0.000 0.469 142 R N 0.834 121.234 120.500 -0.167 0.000 2.075 142 R HA 0.199 4.470 4.340 -0.115 0.000 0.226 142 R C 2.453 178.602 176.300 -0.251 0.000 1.114 142 R CA 1.035 57.014 56.100 -0.201 0.000 0.972 142 R CB -1.387 28.783 30.300 -0.216 0.000 0.869 142 R HN 0.439 nan 8.270 nan 0.000 0.437 143 V N 2.466 122.178 119.914 -0.336 0.000 2.295 143 V HA -0.305 3.746 4.120 -0.115 0.000 0.246 143 V C 2.606 178.518 176.094 -0.303 0.000 1.049 143 V CA 2.298 64.348 62.300 -0.417 0.000 1.024 143 V CB -0.618 30.717 31.823 -0.813 0.000 0.648 143 V HN 0.369 nan 8.190 nan 0.000 0.447 144 Q N 0.945 120.588 119.800 -0.261 0.000 2.084 144 Q HA -0.218 4.053 4.340 -0.115 0.000 0.202 144 Q C 2.214 178.155 176.000 -0.098 0.000 0.978 144 Q CA 2.006 57.711 55.803 -0.164 0.000 0.844 144 Q CB -0.708 27.962 28.738 -0.113 0.000 0.898 144 Q HN 0.511 nan 8.270 nan 0.000 0.426 145 R N 0.454 120.894 120.500 -0.101 0.000 2.073 145 R HA -0.077 4.194 4.340 -0.115 0.000 0.234 145 R C 2.161 178.416 176.300 -0.075 0.000 1.134 145 R CA 1.606 57.663 56.100 -0.070 0.000 0.952 145 R CB -0.628 29.628 30.300 -0.074 0.000 0.850 145 R HN 0.422 nan 8.270 nan 0.000 0.433 146 A N 1.300 124.047 122.820 -0.121 0.000 1.902 146 A HA -0.122 4.129 4.320 -0.115 0.000 0.217 146 A C 2.324 179.969 177.584 0.101 0.000 1.181 146 A CA 1.158 53.139 52.037 -0.092 0.000 0.623 146 A CB -0.566 18.382 19.000 -0.086 0.000 0.818 146 A HN 0.350 nan 8.150 nan 0.000 0.443 147 L N -0.877 120.392 121.223 0.077 0.000 2.042 147 L HA -0.238 4.034 4.340 -0.115 0.000 0.210 147 L C 2.663 179.684 176.870 0.252 0.000 1.076 147 L CA 1.895 56.809 54.840 0.123 0.000 0.749 147 L CB -0.369 41.568 42.059 -0.202 0.000 0.893 147 L HN 0.384 nan 8.230 nan 0.000 0.432 148 K N -0.468 120.013 120.400 0.134 0.000 2.005 148 K HA -0.096 4.155 4.320 -0.115 0.000 0.206 148 K C 2.054 178.716 176.600 0.104 0.000 1.044 148 K CA 1.103 57.474 56.287 0.140 0.000 0.942 148 K CB -0.024 32.524 32.500 0.080 0.000 0.727 148 K HN 0.286 nan 8.250 nan 0.000 0.439 149 E N 0.623 120.848 120.200 0.041 0.000 2.046 149 E HA -0.119 4.162 4.350 -0.115 0.000 0.190 149 E C 1.593 178.173 176.600 -0.034 0.000 0.982 149 E CA 1.250 57.657 56.400 0.011 0.000 0.800 149 E CB -0.025 29.676 29.700 0.002 0.000 0.756 149 E HN 0.314 nan 8.360 nan 0.000 0.449 150 N N -0.531 118.085 118.700 -0.140 0.000 2.387 150 N HA 0.034 4.705 4.740 -0.115 0.000 0.176 150 N C 1.150 176.399 175.510 -0.435 0.000 1.022 150 N CA 0.507 53.334 53.050 -0.372 0.000 0.883 150 N CB 0.146 38.231 38.487 -0.671 0.000 1.019 150 N HN 0.015 nan 8.380 nan 0.000 0.435 151 F N -0.334 119.701 119.950 0.143 0.000 2.749 151 F HA 0.348 4.805 4.527 -0.117 0.000 0.300 151 F C 1.542 177.505 175.800 0.271 0.000 1.103 151 F CA -0.063 58.076 58.000 0.232 0.000 1.342 151 F CB 0.455 39.627 39.000 0.287 0.000 1.098 151 F HN 0.023 nan 8.300 nan 0.000 0.586 152 G N 0.022 109.028 108.800 0.343 0.000 2.160 152 G HA2 -0.337 3.554 3.960 -0.115 0.000 0.251 152 G HA3 -0.337 3.554 3.960 -0.115 0.000 0.251 152 G C 0.030 175.143 174.900 0.355 0.000 1.008 152 G CA -0.362 44.903 45.100 0.276 0.000 0.724 152 G HN 0.270 nan 8.290 nan 0.000 0.514 153 Y N 0.353 120.815 120.300 0.269 0.000 2.459 153 Y HA 0.209 4.691 4.550 -0.114 0.000 0.349 153 Y C 1.379 177.306 175.900 0.046 0.000 1.266 153 Y CA 0.027 58.213 58.100 0.144 0.000 1.483 153 Y CB 0.324 38.826 38.460 0.069 0.000 1.362 153 Y HN 0.239 nan 8.280 nan 0.000 0.628 154 N N 1.556 120.306 118.700 0.085 0.000 2.395 154 N HA -0.133 4.538 4.740 -0.115 0.000 0.246 154 N C 0.948 176.497 175.510 0.065 0.000 1.246 154 N CA 0.206 53.273 53.050 0.028 0.000 0.879 154 N CB 0.657 39.126 38.487 -0.029 0.000 1.098 154 N HN 0.785 nan 8.380 nan 0.000 0.444 155 Q N 1.682 121.508 119.800 0.042 0.000 2.297 155 Q HA -0.177 4.094 4.340 -0.115 0.000 0.208 155 Q C 1.542 177.569 176.000 0.045 0.000 0.981 155 Q CA 1.658 57.485 55.803 0.040 0.000 0.876 155 Q CB -0.001 28.749 28.738 0.021 0.000 0.921 155 Q HN 0.778 nan 8.270 nan 0.000 0.446 156 S N -0.976 114.751 115.700 0.046 0.000 2.440 156 S HA -0.057 4.344 4.470 -0.115 0.000 0.238 156 S C 0.849 175.557 174.600 0.179 0.000 1.010 156 S CA 0.411 58.658 58.200 0.078 0.000 0.972 156 S CB -0.448 62.781 63.200 0.049 0.000 0.774 156 S HN 0.155 nan 8.310 nan 0.000 0.501 157 V N 5.291 125.273 119.914 0.113 0.000 2.509 157 V HA 0.208 4.259 4.120 -0.115 0.000 0.297 157 V C 0.453 176.637 176.094 0.149 0.000 1.014 157 V CA 0.362 62.705 62.300 0.072 0.000 1.127 157 V CB -0.896 30.940 31.823 0.020 0.000 0.925 157 V HN 0.783 nan 8.190 nan 0.000 0.480 158 H N 3.316 122.355 119.070 -0.052 0.000 3.042 158 H HA 0.397 4.884 4.556 -0.115 0.000 0.346 158 H C -0.910 174.390 175.328 -0.045 0.000 1.294 158 H CA -1.057 54.968 56.048 -0.039 0.000 1.141 158 H CB 1.531 31.287 29.762 -0.010 0.000 1.872 158 H HN 0.545 nan 8.280 nan 0.000 0.541 159 Q N 2.054 121.853 119.800 -0.002 0.000 2.288 159 Q HA 0.497 4.768 4.340 -0.115 0.000 0.254 159 Q C -0.391 175.644 176.000 0.058 0.000 0.932 159 Q CA -0.695 55.085 55.803 -0.037 0.000 0.902 159 Q CB 0.658 29.397 28.738 0.002 0.000 1.203 159 Q HN 0.597 nan 8.270 nan 0.000 0.415 160 I N 1.064 121.657 120.570 0.039 0.000 2.509 160 I HA 0.542 4.643 4.170 -0.115 0.000 0.293 160 I C -1.096 175.272 176.117 0.419 0.000 1.020 160 I CA -1.109 60.354 61.300 0.272 0.000 1.088 160 I CB 1.969 40.015 38.000 0.077 0.000 1.267 160 I HN 0.412 nan 8.210 nan 0.000 0.430 161 N N 4.266 123.243 118.700 0.461 0.000 2.400 161 N HA 0.257 4.928 4.740 -0.115 0.000 0.288 161 N C 0.601 176.131 175.510 0.033 0.000 1.024 161 N CA -0.654 52.517 53.050 0.201 0.000 0.894 161 N CB 2.257 40.794 38.487 0.083 0.000 1.173 161 N HN 0.668 nan 8.380 nan 0.000 0.487 162 R N 1.777 121.966 120.500 -0.519 0.000 2.103 162 R HA -0.132 4.139 4.340 -0.115 0.000 0.242 162 R C 1.597 177.604 176.300 -0.487 0.000 1.142 162 R CA 2.142 57.560 56.100 -1.136 0.000 0.960 162 R CB -0.570 29.071 30.300 -1.100 0.000 0.858 162 R HN 0.649 nan 8.270 nan 0.000 0.439 163 S N -0.847 114.681 115.700 -0.288 0.000 2.607 163 S HA 0.010 4.411 4.470 -0.115 0.000 0.224 163 S C 0.724 175.230 174.600 -0.156 0.000 0.969 163 S CA 0.655 58.735 58.200 -0.199 0.000 0.927 163 S CB 0.042 63.129 63.200 -0.187 0.000 0.772 163 S HN 0.264 nan 8.310 nan 0.000 0.533 164 D N 0.517 120.827 120.400 -0.150 0.000 2.349 164 D HA 0.285 4.857 4.640 -0.115 0.000 0.224 164 D C -0.544 175.341 176.300 -0.691 0.000 1.029 164 D CA 0.383 54.160 54.000 -0.372 0.000 0.879 164 D CB 0.020 40.566 40.800 -0.423 0.000 0.906 164 D HN 0.431 nan 8.370 nan 0.000 0.528 165 F N -0.239 119.721 119.950 0.017 0.000 2.588 165 F HA 0.254 4.712 4.527 -0.115 0.000 0.314 165 F C 0.694 176.519 175.800 0.042 0.000 1.069 165 F CA -1.378 56.676 58.000 0.090 0.000 0.931 165 F CB 1.238 40.401 39.000 0.272 0.000 1.260 165 F HN -0.360 nan 8.300 nan 0.000 0.465 166 S N 0.866 116.715 115.700 0.248 0.000 2.589 166 S HA 0.140 4.541 4.470 -0.115 0.000 0.265 166 S C 1.188 175.917 174.600 0.214 0.000 1.342 166 S CA -0.556 57.742 58.200 0.164 0.000 1.005 166 S CB 1.063 64.341 63.200 0.131 0.000 0.909 166 S HN 0.854 nan 8.310 nan 0.000 0.555 167 K N 0.975 121.461 120.400 0.143 0.000 2.032 167 K HA -0.250 4.001 4.320 -0.115 0.000 0.209 167 K C 2.505 179.233 176.600 0.212 0.000 1.048 167 K CA 1.967 58.355 56.287 0.168 0.000 0.927 167 K CB -0.429 32.136 32.500 0.107 0.000 0.712 167 K HN 0.891 nan 8.250 nan 0.000 0.441 168 Q N -0.092 119.804 119.800 0.160 0.000 2.084 168 Q HA -0.199 4.072 4.340 -0.115 0.000 0.202 168 Q C 1.083 177.173 176.000 0.150 0.000 0.978 168 Q CA 1.692 57.578 55.803 0.139 0.000 0.844 168 Q CB -0.210 28.589 28.738 0.102 0.000 0.898 168 Q HN 0.282 nan 8.270 nan 0.000 0.426 169 D N 0.185 120.702 120.400 0.194 0.000 2.149 169 D HA -0.117 4.454 4.640 -0.115 0.000 0.201 169 D C 1.503 177.867 176.300 0.107 0.000 0.972 169 D CA 0.700 54.812 54.000 0.186 0.000 0.835 169 D CB -0.512 40.478 40.800 0.317 0.000 0.966 169 D HN 0.413 nan 8.370 nan 0.000 0.476 170 W N 2.239 123.523 121.300 -0.026 0.000 2.332 170 W HA -0.192 4.398 4.660 -0.116 0.000 0.321 170 W C 1.774 178.232 176.519 -0.102 0.000 1.219 170 W CA 1.330 58.591 57.345 -0.139 0.000 1.277 170 W CB 0.054 29.507 29.460 -0.011 0.000 1.161 170 W HN 0.010 nan 8.180 nan 0.000 0.476 171 E N 0.336 120.605 120.200 0.115 0.000 2.118 171 E HA -0.202 4.079 4.350 -0.115 0.000 0.195 171 E C 2.298 178.891 176.600 -0.012 0.000 0.992 171 E CA 1.289 57.718 56.400 0.048 0.000 0.804 171 E CB -0.587 29.235 29.700 0.202 0.000 0.741 171 E HN 0.270 nan 8.360 nan 0.000 0.458 172 A N 1.619 124.437 122.820 -0.004 0.000 1.908 172 A HA -0.269 3.982 4.320 -0.115 0.000 0.218 172 A C 2.109 179.631 177.584 -0.103 0.000 1.181 172 A CA 1.503 53.526 52.037 -0.024 0.000 0.627 172 A CB -0.457 18.545 19.000 0.004 0.000 0.818 172 A HN 0.202 nan 8.150 nan 0.000 0.445 173 Q N -0.727 118.942 119.800 -0.217 0.000 2.079 173 Q HA -0.123 4.148 4.340 -0.115 0.000 0.200 173 Q C 2.071 177.881 176.000 -0.317 0.000 0.974 173 Q CA 1.282 56.902 55.803 -0.305 0.000 0.840 173 Q CB -0.280 28.156 28.738 -0.503 0.000 0.898 173 Q HN 0.631 nan 8.270 nan 0.000 0.430 174 I N 1.534 121.865 120.570 -0.398 0.000 2.142 174 I HA -0.249 3.852 4.170 -0.115 0.000 0.240 174 I C 1.711 177.761 176.117 -0.111 0.000 1.078 174 I CA 1.389 62.493 61.300 -0.326 0.000 1.343 174 I CB -1.348 36.368 38.000 -0.473 0.000 1.046 174 I HN 0.171 nan 8.210 nan 0.000 0.405 175 D N 1.049 121.445 120.400 -0.007 0.000 2.116 175 D HA -0.246 4.325 4.640 -0.115 0.000 0.193 175 D C 2.159 178.454 176.300 -0.008 0.000 0.998 175 D CA 1.480 55.511 54.000 0.053 0.000 0.836 175 D CB -0.286 40.553 40.800 0.065 0.000 0.951 175 D HN 0.350 nan 8.370 nan 0.000 0.449 176 K N 0.592 120.966 120.400 -0.043 0.000 2.063 176 K HA -0.170 4.081 4.320 -0.115 0.000 0.208 176 K C 1.868 178.438 176.600 -0.050 0.000 1.048 176 K CA 1.139 57.401 56.287 -0.043 0.000 0.928 176 K CB 0.191 32.659 32.500 -0.053 0.000 0.713 176 K HN -0.057 nan 8.250 nan 0.000 0.442 177 E N 0.969 121.120 120.200 -0.081 0.000 2.070 177 E HA -0.220 4.061 4.350 -0.115 0.000 0.197 177 E C 2.136 178.698 176.600 -0.064 0.000 1.004 177 E CA 1.316 57.667 56.400 -0.082 0.000 0.805 177 E CB -0.321 29.303 29.700 -0.126 0.000 0.744 177 E HN 0.405 nan 8.360 nan 0.000 0.451 178 L N 0.813 122.003 121.223 -0.054 0.000 2.093 178 L HA -0.130 4.141 4.340 -0.115 0.000 0.208 178 L C 2.480 179.331 176.870 -0.031 0.000 1.085 178 L CA 0.988 55.800 54.840 -0.045 0.000 0.755 178 L CB -0.393 41.667 42.059 0.001 0.000 0.904 178 L HN 0.005 nan 8.230 nan 0.000 0.435 179 S N -0.652 115.037 115.700 -0.018 0.000 2.419 179 S HA -0.182 4.219 4.470 -0.115 0.000 0.233 179 S C 1.675 176.269 174.600 -0.009 0.000 1.016 179 S CA 1.059 59.252 58.200 -0.011 0.000 0.974 179 S CB -0.168 63.028 63.200 -0.008 0.000 0.786 179 S HN 0.483 nan 8.310 nan 0.000 0.492 180 Q N 0.849 120.642 119.800 -0.012 0.000 2.320 180 Q HA 0.181 4.452 4.340 -0.115 0.000 0.201 180 Q C -0.514 175.497 176.000 0.019 0.000 0.910 180 Q CA -0.295 55.509 55.803 0.001 0.000 0.946 180 Q CB 0.083 28.819 28.738 -0.003 0.000 1.062 180 Q HN 0.385 nan 8.270 nan 0.000 0.503 181 N N 1.756 120.456 118.700 -0.000 0.000 2.740 181 N HA -0.173 4.498 4.740 -0.115 0.000 0.248 181 N C -1.088 174.412 175.510 -0.017 0.000 1.062 181 N CA 0.960 54.012 53.050 0.003 0.000 0.704 181 N CB -1.171 37.381 38.487 0.108 0.000 0.968 181 N HN 0.471 nan 8.380 nan 0.000 0.547 182 Q N -0.203 119.555 119.800 -0.070 0.000 2.464 182 Q HA 0.340 4.611 4.340 -0.115 0.000 0.256 182 Q C -2.503 173.406 176.000 -0.151 0.000 1.020 182 Q CA -1.516 54.267 55.803 -0.034 0.000 0.716 182 Q CB 1.710 30.464 28.738 0.028 0.000 1.230 182 Q HN 0.050 nan 8.270 nan 0.000 0.494 183 P HA -0.097 nan 4.420 nan 0.000 0.266 183 P C -0.757 176.449 177.300 -0.157 0.000 1.193 183 P CA 0.122 63.056 63.100 -0.276 0.000 0.770 183 P CB 0.640 32.108 31.700 -0.386 0.000 0.836 184 V N 3.947 123.766 119.914 -0.160 0.000 2.398 184 V HA 0.204 4.255 4.120 -0.115 0.000 0.286 184 V C -0.259 175.762 176.094 -0.121 0.000 1.026 184 V CA -0.680 61.540 62.300 -0.133 0.000 0.868 184 V CB 0.882 32.615 31.823 -0.151 0.000 0.982 184 V HN 0.417 nan 8.190 nan 0.000 0.443 185 Y N 5.607 125.779 120.300 -0.214 0.000 2.377 185 Y HA 0.469 4.949 4.550 -0.117 0.000 0.330 185 Y C -0.904 174.844 175.900 -0.252 0.000 1.108 185 Y CA 0.069 58.019 58.100 -0.249 0.000 1.308 185 Y CB 0.482 38.788 38.460 -0.256 0.000 1.216 185 Y HN 0.639 nan 8.280 nan 0.000 0.518 186 Y N 5.405 124.960 120.300 -1.242 0.000 2.534 186 Y HA 0.370 4.850 4.550 -0.116 0.000 0.345 186 Y C -1.293 173.637 175.900 -1.615 0.000 1.031 186 Y CA -0.789 56.673 58.100 -1.064 0.000 1.022 186 Y CB 1.644 39.635 38.460 -0.782 0.000 1.292 186 Y HN 0.708 nan 8.280 nan 0.000 0.459 187 Q N 2.909 122.191 119.800 -0.864 0.000 2.511 187 Q HA 0.880 5.152 4.340 -0.115 0.000 0.289 187 Q C -1.650 174.302 176.000 -0.079 0.000 1.021 187 Q CA -1.127 54.288 55.803 -0.646 0.000 0.785 187 Q CB 2.956 31.451 28.738 -0.405 0.000 1.472 187 Q HN 0.893 nan 8.270 nan 0.000 0.411 188 G N -0.101 108.812 108.800 0.187 0.000 2.550 188 G HA2 0.574 4.465 3.960 -0.115 0.000 0.293 188 G HA3 0.574 4.465 3.960 -0.115 0.000 0.293 188 G C -1.713 173.448 174.900 0.435 0.000 1.402 188 G CA -0.475 44.843 45.100 0.365 0.000 0.784 188 G HN 0.541 nan 8.290 nan 0.000 0.482 189 V N -0.580 119.601 119.914 0.445 0.000 2.841 189 V HA 0.966 5.017 4.120 -0.115 0.000 0.310 189 V C 0.572 176.871 176.094 0.341 0.000 1.090 189 V CA 0.257 62.801 62.300 0.407 0.000 0.930 189 V CB 1.578 33.539 31.823 0.231 0.000 1.014 189 V HN 1.561 nan 8.190 nan 0.000 0.425 190 G N 1.152 110.108 108.800 0.259 0.000 2.827 190 G HA2 0.459 4.350 3.960 -0.115 0.000 0.296 190 G HA3 0.459 4.350 3.960 -0.115 0.000 0.296 190 G C 0.210 175.152 174.900 0.070 0.000 1.362 190 G CA -0.270 44.895 45.100 0.108 0.000 0.809 190 G HN 0.596 nan 8.290 nan 0.000 0.522 191 K N -1.242 119.173 120.400 0.025 0.000 2.159 191 K HA -0.230 4.021 4.320 -0.115 0.000 0.217 191 K C 2.203 178.809 176.600 0.010 0.000 1.048 191 K CA 2.457 58.749 56.287 0.008 0.000 0.941 191 K CB -0.347 32.139 32.500 -0.023 0.000 0.738 191 K HN 0.226 nan 8.250 nan 0.000 0.469 192 V N -0.762 119.141 119.914 -0.018 0.000 3.306 192 V HA 0.122 4.173 4.120 -0.115 0.000 0.264 192 V C 0.577 176.741 176.094 0.116 0.000 1.149 192 V CA 1.336 63.636 62.300 0.000 0.000 1.143 192 V CB -0.203 31.555 31.823 -0.108 0.000 0.767 192 V HN 0.703 nan 8.190 nan 0.000 0.476 193 G N -1.237 107.667 108.800 0.172 0.000 2.343 193 G HA2 0.270 4.161 3.960 -0.115 0.000 0.562 193 G HA3 0.270 4.161 3.960 -0.115 0.000 0.562 193 G C -0.115 175.015 174.900 0.383 0.000 1.269 193 G CA -0.403 44.836 45.100 0.232 0.000 1.011 193 G HN 1.011 nan 8.290 nan 0.000 0.498 194 G N -1.184 107.792 108.800 0.293 0.000 2.420 194 G HA2 0.735 4.626 3.960 -0.115 0.000 0.331 194 G HA3 0.735 4.626 3.960 -0.115 0.000 0.331 194 G C -1.055 173.919 174.900 0.124 0.000 1.168 194 G CA 0.147 45.397 45.100 0.250 0.000 0.936 194 G HN 1.360 nan 8.290 nan 0.000 0.479 195 H N -0.146 118.745 119.070 -0.299 0.000 2.996 195 H HA 0.700 5.186 4.556 -0.117 0.000 0.368 195 H C -0.639 174.530 175.328 -0.265 0.000 1.185 195 H CA -0.012 55.785 56.048 -0.419 0.000 1.160 195 H CB 1.972 31.119 29.762 -1.026 0.000 1.820 195 H HN 0.770 nan 8.280 nan 0.000 0.547 196 A N 3.400 125.783 122.820 -0.730 0.000 2.340 196 A HA 0.762 5.014 4.320 -0.115 0.000 0.331 196 A C -1.389 175.695 177.584 -0.832 0.000 1.140 196 A CA -0.234 51.303 52.037 -0.834 0.000 0.801 196 A CB 0.349 19.017 19.000 -0.553 0.000 1.234 196 A HN 0.618 nan 8.150 nan 0.000 0.469 197 F N -1.033 118.464 119.950 -0.756 0.000 3.052 197 F HA 0.709 5.166 4.527 -0.116 0.000 0.323 197 F C -1.236 174.226 175.800 -0.563 0.000 1.178 197 F CA -1.282 56.346 58.000 -0.620 0.000 0.892 197 F CB 0.984 39.639 39.000 -0.575 0.000 1.416 197 F HN 0.341 nan 8.300 nan 0.000 0.488 198 V N 2.187 121.940 119.914 -0.268 0.000 2.540 198 V HA 0.478 4.529 4.120 -0.115 0.000 0.302 198 V C -0.357 175.581 176.094 -0.259 0.000 1.035 198 V CA -0.689 61.445 62.300 -0.278 0.000 0.873 198 V CB 1.738 33.422 31.823 -0.232 0.000 0.992 198 V HN 0.619 nan 8.190 nan 0.000 0.428 199 I N 4.986 125.414 120.570 -0.237 0.000 2.315 199 I HA 0.410 4.512 4.170 -0.115 0.000 0.291 199 I C -0.006 176.011 176.117 -0.166 0.000 1.006 199 I CA -0.010 61.159 61.300 -0.219 0.000 1.265 199 I CB 1.495 39.334 38.000 -0.268 0.000 1.387 199 I HN 0.850 nan 8.210 nan 0.000 0.475 200 D N 3.898 124.228 120.400 -0.118 0.000 2.563 200 D HA 0.251 4.822 4.640 -0.115 0.000 0.256 200 D C -0.047 176.193 176.300 -0.101 0.000 1.400 200 D CA -0.128 53.786 54.000 -0.144 0.000 0.800 200 D CB 0.724 41.410 40.800 -0.191 0.000 1.145 200 D HN 0.576 nan 8.370 nan 0.000 0.501 201 G N -0.684 108.110 108.800 -0.010 0.000 2.550 201 G HA2 0.700 4.591 3.960 -0.115 0.000 0.293 201 G HA3 0.700 4.591 3.960 -0.115 0.000 0.293 201 G C -1.913 173.080 174.900 0.156 0.000 1.402 201 G CA -0.315 44.805 45.100 0.034 0.000 0.784 201 G HN 0.548 nan 8.290 nan 0.000 0.482 202 A N -0.360 122.581 122.820 0.203 0.000 2.566 202 A HA 0.662 4.913 4.320 -0.115 0.000 0.297 202 A C -0.345 177.334 177.584 0.159 0.000 1.059 202 A CA 0.206 52.309 52.037 0.111 0.000 0.691 202 A CB 1.790 20.736 19.000 -0.089 0.000 1.282 202 A HN 0.956 nan 8.150 nan 0.000 0.401 203 D N 0.503 120.933 120.400 0.050 0.000 2.369 203 D HA 0.310 4.881 4.640 -0.115 0.000 0.211 203 D C 1.152 177.381 176.300 -0.119 0.000 1.077 203 D CA 0.913 54.821 54.000 -0.152 0.000 0.842 203 D CB 0.194 40.694 40.800 -0.500 0.000 0.947 203 D HN 1.837 nan 8.370 nan 0.000 0.509 204 G N 1.177 109.925 108.800 -0.087 0.000 2.184 204 G HA2 -0.370 3.521 3.960 -0.115 0.000 0.264 204 G HA3 -0.370 3.521 3.960 -0.115 0.000 0.264 204 G C 0.977 175.849 174.900 -0.046 0.000 0.975 204 G CA 0.254 45.313 45.100 -0.067 0.000 0.642 204 G HN 0.466 nan 8.290 nan 0.000 0.536 205 R N -0.047 120.439 120.500 -0.023 0.000 2.613 205 R HA 0.236 4.508 4.340 -0.115 0.000 0.361 205 R C 1.021 177.388 176.300 0.111 0.000 1.072 205 R CA 0.044 56.176 56.100 0.054 0.000 1.089 205 R CB 0.084 30.424 30.300 0.068 0.000 1.343 205 R HN 0.316 nan 8.270 nan 0.000 0.571 206 N N -0.067 118.617 118.700 -0.026 0.000 2.850 206 N HA -0.192 4.479 4.740 -0.115 0.000 0.249 206 N C -0.827 174.554 175.510 -0.215 0.000 1.060 206 N CA 1.154 54.127 53.050 -0.127 0.000 0.825 206 N CB -1.319 37.133 38.487 -0.060 0.000 1.132 206 N HN 0.117 nan 8.380 nan 0.000 0.564 207 F N 0.251 120.114 119.950 -0.145 0.000 2.432 207 F HA 0.541 4.999 4.527 -0.115 0.000 0.329 207 F C 0.621 176.365 175.800 -0.095 0.000 1.076 207 F CA -0.434 57.579 58.000 0.021 0.000 1.018 207 F CB 0.757 39.819 39.000 0.104 0.000 1.201 207 F HN -0.152 nan 8.300 nan 0.000 0.489 208 Y N 0.401 120.947 120.300 0.410 0.000 2.446 208 Y HA 0.269 4.750 4.550 -0.115 0.000 0.345 208 Y C 0.023 175.950 175.900 0.046 0.000 0.984 208 Y CA -0.950 57.280 58.100 0.216 0.000 1.058 208 Y CB 1.190 39.662 38.460 0.019 0.000 1.220 208 Y HN 0.474 nan 8.280 nan 0.000 0.455 209 H N 2.852 121.782 119.070 -0.233 0.000 2.646 209 H HA 0.491 4.979 4.556 -0.115 0.000 0.325 209 H C -1.321 173.781 175.328 -0.376 0.000 1.075 209 H CA 0.023 55.646 56.048 -0.708 0.000 1.421 209 H CB 0.888 30.099 29.762 -0.918 0.000 1.461 209 H HN 0.477 nan 8.280 nan 0.000 0.525 210 V N 5.984 125.346 119.914 -0.920 0.000 2.604 210 V HA 0.098 4.149 4.120 -0.115 0.000 0.305 210 V C 0.248 175.728 176.094 -1.023 0.000 1.043 210 V CA -1.070 60.665 62.300 -0.940 0.000 0.888 210 V CB 1.714 32.684 31.823 -1.421 0.000 0.995 210 V HN 0.737 nan 8.190 nan 0.000 0.429 211 N N 2.871 121.155 118.700 -0.693 0.000 2.501 211 N HA 0.231 4.902 4.740 -0.115 0.000 0.245 211 N C 0.036 175.271 175.510 -0.459 0.000 0.974 211 N CA -0.480 52.318 53.050 -0.421 0.000 0.941 211 N CB 1.128 39.501 38.487 -0.191 0.000 1.122 211 N HN 0.729 nan 8.380 nan 0.000 0.507 212 W N 2.484 123.631 121.300 -0.256 0.000 2.937 212 W HA 0.225 4.816 4.660 -0.116 0.000 0.245 212 W C 1.660 177.848 176.519 -0.550 0.000 1.306 212 W CA 0.203 57.240 57.345 -0.513 0.000 1.470 212 W CB 0.331 29.286 29.460 -0.841 0.000 1.132 212 W HN 0.785 nan 8.180 nan 0.000 0.675 213 G N -1.040 107.701 108.800 -0.098 0.000 2.137 213 G HA2 -0.272 3.619 3.960 -0.115 0.000 0.237 213 G HA3 -0.272 3.619 3.960 -0.115 0.000 0.237 213 G C 0.035 174.997 174.900 0.104 0.000 1.002 213 G CA 0.023 45.092 45.100 -0.052 0.000 0.702 213 G HN 0.307 nan 8.290 nan 0.000 0.515 214 W N 0.258 121.694 121.300 0.225 0.000 2.862 214 W HA 0.514 5.104 4.660 -0.118 0.000 0.426 214 W C 1.434 178.047 176.519 0.156 0.000 0.950 214 W CA -0.727 56.720 57.345 0.170 0.000 2.150 214 W CB -0.360 29.191 29.460 0.151 0.000 1.161 214 W HN 1.205 nan 8.180 nan 0.000 0.696 215 G N 0.644 109.645 108.800 0.335 0.000 2.189 215 G HA2 -0.194 3.697 3.960 -0.115 0.000 0.267 215 G HA3 -0.194 3.697 3.960 -0.115 0.000 0.267 215 G C 1.090 176.148 174.900 0.263 0.000 0.975 215 G CA 0.746 46.020 45.100 0.290 0.000 0.644 215 G HN 0.956 nan 8.290 nan 0.000 0.537 216 G N -2.526 106.453 108.800 0.297 0.000 2.624 216 G HA2 0.112 4.003 3.960 -0.115 0.000 0.190 216 G HA3 0.112 4.003 3.960 -0.115 0.000 0.190 216 G C 0.410 175.484 174.900 0.291 0.000 1.008 216 G CA 0.251 45.502 45.100 0.251 0.000 0.731 216 G HN 1.506 nan 8.290 nan 0.000 0.478 217 V N 2.180 122.289 119.914 0.326 0.000 2.584 217 V HA 0.339 4.390 4.120 -0.115 0.000 0.303 217 V C 1.695 178.060 176.094 0.452 0.000 1.035 217 V CA 1.777 64.265 62.300 0.313 0.000 1.172 217 V CB 0.745 32.708 31.823 0.234 0.000 0.896 217 V HN 1.199 nan 8.190 nan 0.000 0.486 218 S N 1.467 117.381 115.700 0.356 0.000 2.981 218 S HA -0.186 4.215 4.470 -0.115 0.000 0.274 218 S C 0.349 175.382 174.600 0.723 0.000 1.297 218 S CA 1.215 59.672 58.200 0.428 0.000 1.266 218 S CB -1.196 62.127 63.200 0.205 0.000 1.542 218 S HN 0.994 nan 8.310 nan 0.000 0.674 219 D N 1.358 122.110 120.400 0.587 0.000 2.506 219 D HA 0.510 5.082 4.640 -0.115 0.000 0.234 219 D C 0.869 177.325 176.300 0.261 0.000 1.143 219 D CA 1.915 56.115 54.000 0.333 0.000 0.871 219 D CB 0.554 41.478 40.800 0.208 0.000 1.190 219 D HN 0.666 nan 8.370 nan 0.000 0.459 220 G N 0.061 108.863 108.800 0.002 0.000 2.344 220 G HA2 0.229 4.120 3.960 -0.115 0.000 0.282 220 G HA3 0.229 4.120 3.960 -0.115 0.000 0.282 220 G C -1.600 173.164 174.900 -0.227 0.000 1.281 220 G CA -1.003 44.086 45.100 -0.017 0.000 0.877 220 G HN 0.241 nan 8.290 nan 0.000 0.494 221 F N 0.188 120.031 119.950 -0.178 0.000 2.404 221 F HA 0.828 5.287 4.527 -0.114 0.000 0.339 221 F C -0.136 175.503 175.800 -0.268 0.000 1.105 221 F CA -0.175 57.790 58.000 -0.059 0.000 1.087 221 F CB 1.608 40.578 39.000 -0.049 0.000 1.143 221 F HN 0.273 nan 8.300 nan 0.000 0.491 222 F N 0.903 121.148 119.950 0.491 0.000 2.613 222 F HA 0.556 5.015 4.527 -0.113 0.000 0.310 222 F C -0.129 175.835 175.800 0.274 0.000 1.085 222 F CA -1.255 57.010 58.000 0.442 0.000 0.945 222 F CB 1.718 40.867 39.000 0.248 0.000 1.298 222 F HN 0.212 nan 8.300 nan 0.000 0.455 223 R N 1.652 122.253 120.500 0.169 0.000 2.490 223 R HA 0.390 4.661 4.340 -0.115 0.000 0.278 223 R C 0.885 177.268 176.300 0.137 0.000 1.069 223 R CA -0.514 55.546 56.100 -0.067 0.000 1.080 223 R CB 0.737 30.840 30.300 -0.327 0.000 1.030 223 R HN 0.716 nan 8.270 nan 0.000 0.491 224 L N 1.532 122.841 121.223 0.143 0.000 2.265 224 L HA -0.173 4.098 4.340 -0.115 0.000 0.215 224 L C 1.342 178.306 176.870 0.157 0.000 1.117 224 L CA 1.061 55.979 54.840 0.131 0.000 0.782 224 L CB -0.365 41.789 42.059 0.158 0.000 0.914 224 L HN 0.731 nan 8.230 nan 0.000 0.441 225 D N -0.340 120.128 120.400 0.115 0.000 2.328 225 D HA 0.057 4.628 4.640 -0.115 0.000 0.221 225 D C 0.710 177.069 176.300 0.099 0.000 1.072 225 D CA 0.356 54.413 54.000 0.095 0.000 0.850 225 D CB 0.435 41.269 40.800 0.057 0.000 0.922 225 D HN 0.116 nan 8.370 nan 0.000 0.516 226 A N 0.701 123.601 122.820 0.133 0.000 3.415 226 A HA 0.341 4.592 4.320 -0.115 0.000 0.244 226 A C -0.312 177.424 177.584 0.253 0.000 0.988 226 A CA -0.587 51.546 52.037 0.160 0.000 0.991 226 A CB -0.488 18.605 19.000 0.155 0.000 1.240 226 A HN 0.176 nan 8.150 nan 0.000 0.541 227 L N 1.483 122.817 121.223 0.185 0.000 2.391 227 L HA 0.212 4.483 4.340 -0.115 0.000 0.249 227 L C -0.341 176.499 176.870 -0.049 0.000 1.308 227 L CA -0.300 54.622 54.840 0.136 0.000 1.209 227 L CB -0.397 41.781 42.059 0.198 0.000 1.401 227 L HN 0.383 nan 8.230 nan 0.000 0.416 228 N N 2.517 121.221 118.700 0.006 0.000 2.918 228 N HA 0.256 4.927 4.740 -0.115 0.000 0.270 228 N C -2.444 173.049 175.510 -0.028 0.000 1.536 228 N CA -1.242 51.756 53.050 -0.086 0.000 0.877 228 N CB 0.690 39.212 38.487 0.058 0.000 1.190 228 N HN 0.201 nan 8.380 nan 0.000 0.492 229 P HA 0.027 nan 4.420 nan 0.000 0.269 229 P C 0.982 178.219 177.300 -0.104 0.000 1.209 229 P CA -0.045 62.858 63.100 -0.328 0.000 0.776 229 P CB 0.987 32.004 31.700 -1.138 0.000 0.876 230 S N 1.786 117.510 115.700 0.041 0.000 2.419 230 S HA -0.191 4.210 4.470 -0.115 0.000 0.235 230 S C 1.907 176.459 174.600 -0.079 0.000 1.019 230 S CA 1.012 59.217 58.200 0.008 0.000 0.982 230 S CB -1.274 61.958 63.200 0.052 0.000 0.789 230 S HN 0.557 nan 8.310 nan 0.000 0.490 231 A N 1.695 124.429 122.820 -0.143 0.000 2.125 231 A HA 0.176 4.427 4.320 -0.115 0.000 0.219 231 A C 2.136 179.565 177.584 -0.259 0.000 1.156 231 A CA 1.051 52.929 52.037 -0.265 0.000 0.671 231 A CB -0.771 17.904 19.000 -0.541 0.000 0.794 231 A HN 0.606 nan 8.150 nan 0.000 0.459 232 L N -1.204 119.891 121.223 -0.214 0.000 2.376 232 L HA 0.140 4.411 4.340 -0.115 0.000 0.219 232 L C 1.543 178.332 176.870 -0.136 0.000 1.133 232 L CA 0.328 55.053 54.840 -0.191 0.000 0.816 232 L CB -1.324 40.593 42.059 -0.237 0.000 0.933 232 L HN 0.607 nan 8.230 nan 0.000 0.449 239 G N 0.554 109.286 108.800 -0.113 0.000 2.361 239 G HA2 0.516 4.407 3.960 -0.115 0.000 0.260 239 G HA3 0.516 4.407 3.960 -0.115 0.000 0.260 239 G C 0.653 175.417 174.900 -0.227 0.000 1.261 239 G CA 0.517 45.547 45.100 -0.117 0.000 0.897 239 G HN 0.925 nan 8.290 nan 0.000 0.499 240 G N 0.498 109.142 108.800 -0.260 0.000 2.525 240 G HA2 0.378 4.269 3.960 -0.115 0.000 0.276 240 G HA3 0.378 4.269 3.960 -0.115 0.000 0.276 240 G C -0.324 174.345 174.900 -0.385 0.000 1.388 240 G CA -0.769 44.028 45.100 -0.505 0.000 1.050 240 G HN 0.439 nan 8.290 nan 0.000 0.520 241 F N 0.853 120.856 119.950 0.089 0.000 2.733 241 F HA 0.277 4.735 4.527 -0.115 0.000 0.344 241 F C 1.305 177.250 175.800 0.242 0.000 1.179 241 F CA -0.770 57.354 58.000 0.206 0.000 1.316 241 F CB -0.055 39.146 39.000 0.336 0.000 1.577 241 F HN 0.137 nan 8.300 nan 0.000 0.591 242 N N 0.144 118.999 118.700 0.259 0.000 2.220 242 N HA 0.123 4.794 4.740 -0.115 0.000 0.195 242 N C 0.991 176.598 175.510 0.161 0.000 1.123 242 N CA 0.180 53.349 53.050 0.198 0.000 0.874 242 N CB 0.956 39.510 38.487 0.112 0.000 0.995 242 N HN 0.426 nan 8.380 nan 0.000 0.498 243 G N -1.119 107.806 108.800 0.208 0.000 2.489 243 G HA2 0.429 4.320 3.960 -0.115 0.000 0.327 243 G HA3 0.429 4.320 3.960 -0.115 0.000 0.327 243 G C -0.765 174.298 174.900 0.271 0.000 1.189 243 G CA -0.519 44.692 45.100 0.185 0.000 0.962 243 G HN 0.184 nan 8.290 nan 0.000 0.486 244 Y N -1.268 119.044 120.300 0.019 0.000 3.108 244 Y HA -0.223 4.259 4.550 -0.112 0.000 0.208 244 Y C 1.232 177.122 175.900 -0.015 0.000 1.245 244 Y CA 0.640 58.739 58.100 -0.002 0.000 1.171 244 Y CB -1.740 36.734 38.460 0.024 0.000 1.331 244 Y HN 0.507 nan 8.280 nan 0.000 0.534 245 Q N 0.714 120.517 119.800 0.006 0.000 2.314 245 Q HA 0.516 4.788 4.340 -0.115 0.000 0.258 245 Q C 0.283 176.188 176.000 -0.159 0.000 0.954 245 Q CA 0.243 56.014 55.803 -0.052 0.000 0.890 245 Q CB 1.402 30.123 28.738 -0.028 0.000 1.210 245 Q HN 0.475 nan 8.270 nan 0.000 0.410 246 S N 0.190 115.767 115.700 -0.204 0.000 2.607 246 S HA 0.910 5.311 4.470 -0.115 0.000 0.273 246 S C -1.330 173.076 174.600 -0.323 0.000 1.148 246 S CA -0.863 57.272 58.200 -0.107 0.000 0.833 246 S CB 1.980 65.173 63.200 -0.012 0.000 1.130 246 S HN 0.688 nan 8.310 nan 0.000 0.470 247 A N 0.473 123.193 122.820 -0.166 0.000 2.566 247 A HA 0.840 5.091 4.320 -0.115 0.000 0.292 247 A C -1.402 176.115 177.584 -0.113 0.000 1.112 247 A CA -0.851 51.035 52.037 -0.252 0.000 0.707 247 A CB 1.652 20.386 19.000 -0.444 0.000 1.302 247 A HN 1.180 nan 8.150 nan 0.000 0.409 248 V N 1.685 121.573 119.914 -0.042 0.000 2.378 248 V HA 0.580 4.631 4.120 -0.115 0.000 0.288 248 V C 0.125 176.092 176.094 -0.212 0.000 1.016 248 V CA -0.293 61.909 62.300 -0.163 0.000 0.840 248 V CB 0.964 32.659 31.823 -0.213 0.000 0.994 248 V HN 1.149 nan 8.190 nan 0.000 0.431 249 V N 1.673 121.377 119.914 -0.350 0.000 3.204 249 V HA 1.032 5.083 4.120 -0.115 0.000 0.316 249 V C 0.976 176.913 176.094 -0.261 0.000 1.160 249 V CA -0.108 61.997 62.300 -0.326 0.000 1.044 249 V CB 1.244 32.821 31.823 -0.411 0.000 1.136 249 V HN 1.442 nan 8.190 nan 0.000 0.455 250 G N 0.515 109.231 108.800 -0.140 0.000 2.153 250 G HA2 -0.218 3.673 3.960 -0.115 0.000 0.252 250 G HA3 -0.218 3.673 3.960 -0.115 0.000 0.252 250 G C -0.071 174.811 174.900 -0.030 0.000 0.994 250 G CA 0.390 45.470 45.100 -0.033 0.000 0.698 250 G HN 1.046 nan 8.290 nan 0.000 0.521 251 I N 1.354 121.888 120.570 -0.059 0.000 2.389 251 I HA 0.349 4.450 4.170 -0.115 0.000 0.295 251 I C 0.723 176.791 176.117 -0.081 0.000 1.117 251 I CA 0.391 61.658 61.300 -0.055 0.000 1.317 251 I CB 0.140 38.080 38.000 -0.101 0.000 1.431 251 I HN 0.404 nan 8.210 nan 0.000 0.521 252 K N 5.985 126.349 120.400 -0.060 0.000 2.575 252 K HA 0.658 4.909 4.320 -0.115 0.000 0.279 252 K C -3.219 173.171 176.600 -0.349 0.000 0.969 252 K CA -1.847 54.260 56.287 -0.300 0.000 0.868 252 K CB 1.544 33.938 32.500 -0.177 0.000 1.457 252 K HN -0.080 nan 8.250 nan 0.000 0.426 253 P HA 0.000 nan 4.420 nan 0.000 0.216 253 P CA 0.000 62.459 63.100 -1.069 0.000 0.800 253 P CB 0.000 30.750 31.700 -1.583 0.000 0.726