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 1rp8_1_A DATA FIRST_RESID 1 DATA SEQUENCE HQVLFQGFNW ESWKQSGGWY NMMMGKVDDI AAAGVTHVWL PPPSHSVSNE DATA SEQUENCE GYMPGRLYDI DASKYGNAAE LKSLIGALHG KGVQAIADIV INHRCADYKD DATA SEQUENCE SRGIYCIFEG GTSDGRLDWG PHMICRDDTK YSDGTANLDT GADFAAAPDI DATA SEQUENCE DHLNDRVQRE LKEWLLWLKS DLGFDAWRLA FARGYSPEMA KVYIDGTSPS DATA SEQUENCE LAVAEVWDNM ATGGDGKPNY DQDAHRQNLV NWVDKVGGAA SAGMVFDFTT DATA SEQUENCE KGILNAAVEG ELWRLIDPQG KAPGVMGWWP AKAVTFVDNH DTGSTQAMWP DATA SEQUENCE FPSDKVMQGY AYILTHPGIP CIFYDHFFNW GFKDQIAALV AIRKRNGITA DATA SEQUENCE TSALKILMHE GDAYVAEIDG KVVVKIGSRY DVGAVIPAGF VTSAHGNDYA DATA SEQUENCE VWEK 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.366 175.328 0.064 0.000 0.993 1 H CA 0.000 56.074 56.048 0.044 0.000 1.023 1 H CB 0.000 29.784 29.762 0.037 0.000 1.292 2 Q N 4.445 123.966 119.800 -0.466 0.000 2.331 2 Q HA 0.580 4.921 4.340 0.001 0.000 0.249 2 Q C -2.116 173.700 176.000 -0.306 0.000 0.913 2 Q CA -0.695 54.926 55.803 -0.304 0.000 0.874 2 Q CB 1.945 30.612 28.738 -0.118 0.000 1.384 2 Q HN 0.465 nan 8.270 nan 0.000 0.427 3 V N 4.603 124.387 119.914 -0.218 0.000 2.524 3 V HA 0.424 4.545 4.120 0.001 0.000 0.297 3 V C -0.636 175.510 176.094 0.087 0.000 1.035 3 V CA -0.680 61.582 62.300 -0.063 0.000 0.867 3 V CB 1.538 33.333 31.823 -0.047 0.000 1.004 3 V HN 0.712 nan 8.190 nan 0.000 0.426 4 L N 4.011 125.305 121.223 0.118 0.000 2.454 4 L HA 0.632 4.972 4.340 0.001 0.000 0.256 4 L C -0.629 176.435 176.870 0.324 0.000 1.136 4 L CA 0.019 54.994 54.840 0.225 0.000 0.804 4 L CB 1.055 43.225 42.059 0.184 0.000 1.181 4 L HN 0.628 nan 8.230 nan 0.000 0.469 5 F N 0.840 120.916 119.950 0.209 0.000 2.689 5 F HA 0.299 4.827 4.527 0.001 0.000 0.332 5 F C -0.386 175.580 175.800 0.278 0.000 1.209 5 F CA -0.659 57.443 58.000 0.171 0.000 1.028 5 F CB 1.144 40.173 39.000 0.047 0.000 1.291 5 F HN 0.484 nan 8.300 nan 0.000 0.500 6 Q N 4.290 124.050 119.800 -0.067 0.000 2.324 6 Q HA 0.348 4.688 4.340 0.001 0.000 0.257 6 Q C 0.579 176.496 176.000 -0.138 0.000 1.080 6 Q CA 0.176 55.913 55.803 -0.109 0.000 0.907 6 Q CB 0.974 29.537 28.738 -0.293 0.000 1.274 6 Q HN 0.946 nan 8.270 nan 0.000 0.434 7 G N 5.019 114.012 108.800 0.322 0.000 3.530 7 G HA2 0.346 4.307 3.960 0.001 0.000 0.269 7 G HA3 0.346 4.307 3.960 0.001 0.000 0.269 7 G C -0.745 174.523 174.900 0.613 0.000 1.314 7 G CA -0.127 45.371 45.100 0.663 0.000 1.441 7 G HN 0.629 nan 8.290 nan 0.000 0.595 8 F N -1.434 118.468 119.950 -0.080 0.000 2.799 8 F HA 0.578 5.105 4.527 0.001 0.000 0.316 8 F C -1.377 174.183 175.800 -0.399 0.000 1.155 8 F CA -1.991 55.719 58.000 -0.484 0.000 0.916 8 F CB 0.606 39.214 39.000 -0.655 0.000 1.294 8 F HN 0.078 nan 8.300 nan 0.000 0.447 9 N N -0.155 118.301 118.700 -0.406 0.000 3.038 9 N HA 0.226 4.967 4.740 0.001 0.000 0.307 9 N C -0.214 175.421 175.510 0.208 0.000 1.441 9 N CA -0.947 52.069 53.050 -0.056 0.000 0.772 9 N CB 0.714 39.215 38.487 0.023 0.000 1.651 9 N HN 0.980 nan 8.380 nan 0.000 0.593 10 W N -0.056 121.341 121.300 0.162 0.000 2.421 10 W HA -0.044 4.616 4.660 0.001 0.000 0.270 10 W C -0.001 176.637 176.519 0.199 0.000 1.233 10 W CA 1.007 58.499 57.345 0.246 0.000 1.226 10 W CB 0.375 29.986 29.460 0.252 0.000 1.121 10 W HN 0.556 nan 8.180 nan 0.000 0.579 11 E N -0.526 119.718 120.200 0.072 0.000 2.474 11 E HA -0.019 4.331 4.350 0.001 0.000 0.195 11 E C 1.925 178.298 176.600 -0.378 0.000 1.039 11 E CA 0.247 56.543 56.400 -0.174 0.000 0.881 11 E CB 0.026 29.676 29.700 -0.084 0.000 0.970 11 E HN 0.080 nan 8.360 nan 0.000 0.486 12 S N 1.625 117.089 115.700 -0.393 0.000 2.374 12 S HA -0.166 4.305 4.470 0.001 0.000 0.227 12 S C 1.626 176.045 174.600 -0.301 0.000 1.037 12 S CA 1.451 59.250 58.200 -0.669 0.000 1.024 12 S CB -0.497 61.852 63.200 -1.417 0.000 0.861 12 S HN 0.619 nan 8.310 nan 0.000 0.456 13 W N 2.310 123.397 121.300 -0.355 0.000 2.364 13 W HA -0.077 4.583 4.660 0.001 0.000 0.281 13 W C 0.919 177.271 176.519 -0.278 0.000 1.219 13 W CA 0.914 57.936 57.345 -0.538 0.000 1.220 13 W CB -0.695 28.292 29.460 -0.790 0.000 1.127 13 W HN 0.280 nan 8.180 nan 0.000 0.556 14 K N 0.881 120.643 120.400 -1.063 0.000 2.486 14 K HA -0.104 4.217 4.320 0.001 0.000 0.194 14 K C 0.895 177.279 176.600 -0.359 0.000 1.033 14 K CA 0.260 55.985 56.287 -0.937 0.000 1.004 14 K CB -0.258 31.599 32.500 -1.072 0.000 0.798 14 K HN -0.071 nan 8.250 nan 0.000 0.495 15 Q N 2.185 121.891 119.800 -0.157 0.000 2.262 15 Q HA -0.060 4.280 4.340 0.001 0.000 0.298 15 Q C -0.375 175.619 176.000 -0.010 0.000 1.083 15 Q CA 0.314 56.129 55.803 0.020 0.000 0.962 15 Q CB 0.507 29.412 28.738 0.277 0.000 1.104 15 Q HN 0.062 nan 8.270 nan 0.000 0.376 16 S N 3.642 119.327 115.700 -0.025 0.000 2.515 16 S HA 0.367 4.838 4.470 0.001 0.000 0.285 16 S C 1.035 175.629 174.600 -0.011 0.000 1.265 16 S CA 0.824 59.009 58.200 -0.025 0.000 1.079 16 S CB -0.447 62.737 63.200 -0.028 0.000 0.877 16 S HN 1.232 nan 8.310 nan 0.000 0.493 17 G N 2.982 111.779 108.800 -0.006 0.000 2.176 17 G HA2 0.084 4.044 3.960 0.001 0.000 0.253 17 G HA3 0.084 4.044 3.960 0.001 0.000 0.253 17 G C 1.020 175.925 174.900 0.009 0.000 0.979 17 G CA 0.153 45.253 45.100 -0.001 0.000 0.641 17 G HN 2.220 nan 8.290 nan 0.000 0.530 18 G N -2.043 106.768 108.800 0.020 0.000 2.907 18 G HA2 0.005 3.965 3.960 0.001 0.000 0.686 18 G HA3 0.005 3.965 3.960 0.001 0.000 0.686 18 G C 0.525 175.464 174.900 0.066 0.000 1.115 18 G CA 0.460 45.581 45.100 0.035 0.000 0.760 18 G HN 1.193 nan 8.290 nan 0.000 0.620 19 W N 2.451 123.687 121.300 -0.106 0.000 2.379 19 W HA -0.142 4.518 4.660 0.001 0.000 0.307 19 W C 1.862 178.393 176.519 0.020 0.000 1.200 19 W CA 2.222 59.529 57.345 -0.063 0.000 1.297 19 W CB -0.149 29.305 29.460 -0.010 0.000 1.140 19 W HN 0.701 nan 8.180 nan 0.000 0.507 20 Y N 1.291 121.638 120.300 0.079 0.000 2.181 20 Y HA -0.249 4.302 4.550 0.001 0.000 0.288 20 Y C 2.450 178.273 175.900 -0.129 0.000 1.146 20 Y CA 1.478 59.549 58.100 -0.049 0.000 1.164 20 Y CB -1.649 36.834 38.460 0.038 0.000 0.982 20 Y HN 0.008 nan 8.280 nan 0.000 0.515 21 N N -0.268 118.474 118.700 0.071 0.000 2.104 21 N HA -0.198 4.543 4.740 0.001 0.000 0.190 21 N C 2.018 177.469 175.510 -0.098 0.000 1.024 21 N CA 1.397 54.443 53.050 -0.007 0.000 0.853 21 N CB -0.550 37.940 38.487 0.004 0.000 1.008 21 N HN 0.370 nan 8.380 nan 0.000 0.424 22 M N -0.071 119.420 119.600 -0.180 0.000 2.175 22 M HA -0.048 4.433 4.480 0.001 0.000 0.264 22 M C 1.449 177.545 176.300 -0.341 0.000 1.063 22 M CA 1.117 56.256 55.300 -0.268 0.000 1.119 22 M CB -0.013 32.376 32.600 -0.352 0.000 1.377 22 M HN 0.002 nan 8.290 nan 0.000 0.415 23 M N 0.181 119.518 119.600 -0.439 0.000 2.279 23 M HA -0.189 4.292 4.480 0.001 0.000 0.264 23 M C 1.925 178.122 176.300 -0.172 0.000 1.062 23 M CA 1.172 56.265 55.300 -0.344 0.000 1.099 23 M CB -0.992 31.427 32.600 -0.303 0.000 1.394 23 M HN 0.350 nan 8.290 nan 0.000 0.426 24 M N -0.709 118.810 119.600 -0.135 0.000 2.195 24 M HA -0.119 4.362 4.480 0.001 0.000 0.260 24 M C 2.013 178.260 176.300 -0.089 0.000 1.066 24 M CA 1.524 56.768 55.300 -0.094 0.000 1.089 24 M CB -1.897 30.659 32.600 -0.074 0.000 1.377 24 M HN 0.332 nan 8.290 nan 0.000 0.411 25 G N -0.705 108.029 108.800 -0.111 0.000 2.920 25 G HA2 -0.070 3.891 3.960 0.001 0.000 0.208 25 G HA3 -0.070 3.891 3.960 0.001 0.000 0.208 25 G C 1.534 176.377 174.900 -0.094 0.000 1.159 25 G CA 0.214 45.256 45.100 -0.096 0.000 0.784 25 G HN 0.269 nan 8.290 nan 0.000 0.535 26 K N -0.053 120.286 120.400 -0.101 0.000 2.380 26 K HA 0.240 4.560 4.320 0.001 0.000 0.198 26 K C 2.205 178.820 176.600 0.025 0.000 1.070 26 K CA -0.077 56.184 56.287 -0.043 0.000 1.040 26 K CB 0.203 32.626 32.500 -0.128 0.000 0.903 26 K HN 0.176 nan 8.250 nan 0.000 0.549 27 V N 2.307 122.204 119.914 -0.027 0.000 2.252 27 V HA -0.291 3.830 4.120 0.001 0.000 0.249 27 V C 1.531 177.606 176.094 -0.031 0.000 1.056 27 V CA 2.243 64.519 62.300 -0.041 0.000 1.022 27 V CB -0.345 31.445 31.823 -0.055 0.000 0.641 27 V HN 0.231 nan 8.190 nan 0.000 0.445 28 D N -0.226 120.166 120.400 -0.012 0.000 2.117 28 D HA -0.150 4.491 4.640 0.001 0.000 0.197 28 D C 1.948 178.259 176.300 0.020 0.000 0.987 28 D CA 1.380 55.378 54.000 -0.003 0.000 0.829 28 D CB -0.440 40.360 40.800 0.000 0.000 0.961 28 D HN 0.421 nan 8.370 nan 0.000 0.460 29 D N 0.085 120.528 120.400 0.072 0.000 2.117 29 D HA -0.076 4.565 4.640 0.001 0.000 0.197 29 D C 2.280 178.626 176.300 0.076 0.000 0.987 29 D CA 0.410 54.494 54.000 0.141 0.000 0.829 29 D CB -0.252 40.732 40.800 0.307 0.000 0.961 29 D HN 0.257 nan 8.370 nan 0.000 0.460 30 I N 0.990 121.534 120.570 -0.043 0.000 2.179 30 I HA -0.262 3.909 4.170 0.001 0.000 0.242 30 I C 2.437 178.409 176.117 -0.242 0.000 1.088 30 I CA 1.152 62.239 61.300 -0.355 0.000 1.357 30 I CB -0.209 37.496 38.000 -0.492 0.000 1.051 30 I HN -0.066 nan 8.210 nan 0.000 0.409 31 A N 0.596 123.342 122.820 -0.124 0.000 1.898 31 A HA -0.092 4.229 4.320 0.001 0.000 0.216 31 A C 2.483 180.043 177.584 -0.040 0.000 1.181 31 A CA 1.664 53.656 52.037 -0.074 0.000 0.620 31 A CB -0.769 18.201 19.000 -0.049 0.000 0.819 31 A HN 0.428 nan 8.150 nan 0.000 0.442 32 A N -0.449 122.359 122.820 -0.021 0.000 2.067 32 A HA 0.307 4.627 4.320 0.001 0.000 0.219 32 A C 2.166 179.758 177.584 0.013 0.000 1.158 32 A CA 1.472 53.510 52.037 0.002 0.000 0.661 32 A CB -0.627 18.384 19.000 0.018 0.000 0.801 32 A HN 1.013 nan 8.150 nan 0.000 0.452 33 A N -1.665 121.157 122.820 0.003 0.000 2.238 33 A HA 0.409 4.730 4.320 0.001 0.000 0.208 33 A C 1.701 179.289 177.584 0.007 0.000 1.177 33 A CA 1.158 53.209 52.037 0.022 0.000 0.804 33 A CB -0.853 18.150 19.000 0.004 0.000 0.823 33 A HN 1.795 nan 8.150 nan 0.000 0.482 34 G N -1.690 107.119 108.800 0.016 0.000 2.141 34 G HA2 -0.180 3.780 3.960 0.001 0.000 0.231 34 G HA3 -0.180 3.780 3.960 0.001 0.000 0.231 34 G C 0.135 175.144 174.900 0.181 0.000 0.984 34 G CA 0.030 45.198 45.100 0.114 0.000 0.660 34 G HN 0.699 nan 8.290 nan 0.000 0.525 35 V N 1.538 121.465 119.914 0.022 0.000 2.555 35 V HA 0.467 4.588 4.120 0.001 0.000 0.286 35 V C 1.776 177.893 176.094 0.039 0.000 1.044 35 V CA 1.171 63.477 62.300 0.011 0.000 1.026 35 V CB 1.334 33.085 31.823 -0.121 0.000 0.981 35 V HN 0.723 nan 8.190 nan 0.000 0.480 36 T N 0.579 115.182 114.554 0.081 0.000 2.990 36 T HA 0.205 4.556 4.350 0.001 0.000 0.249 36 T C 0.312 174.939 174.700 -0.122 0.000 1.039 36 T CA 0.217 62.335 62.100 0.030 0.000 1.036 36 T CB 0.046 68.975 68.868 0.103 0.000 0.994 36 T HN 0.678 nan 8.240 nan 0.000 0.489 37 H N -0.173 118.937 119.070 0.066 0.000 2.856 37 H HA 0.697 5.254 4.556 0.001 0.000 0.355 37 H C -1.469 173.981 175.328 0.203 0.000 1.079 37 H CA -0.741 55.375 56.048 0.112 0.000 1.240 37 H CB 2.088 31.905 29.762 0.092 0.000 1.701 37 H HN 0.029 nan 8.280 nan 0.000 0.527 38 V N 2.730 122.842 119.914 0.331 0.000 2.417 38 V HA 0.112 4.233 4.120 0.001 0.000 0.291 38 V C -0.880 175.521 176.094 0.511 0.000 1.024 38 V CA -0.871 61.679 62.300 0.416 0.000 0.861 38 V CB 1.268 33.275 31.823 0.306 0.000 0.985 38 V HN 0.765 nan 8.190 nan 0.000 0.436 39 W N 7.645 129.172 121.300 0.379 0.000 2.332 39 W HA 0.639 5.300 4.660 0.002 0.000 0.306 39 W C -1.180 175.631 176.519 0.487 0.000 1.149 39 W CA -1.271 56.307 57.345 0.388 0.000 1.271 39 W CB 0.340 30.026 29.460 0.376 0.000 1.243 39 W HN 0.416 nan 8.180 nan 0.000 0.459 40 L N 9.259 130.852 121.223 0.617 0.000 2.352 40 L HA 0.525 4.866 4.340 0.001 0.000 0.269 40 L C -1.373 175.445 176.870 -0.088 0.000 1.034 40 L CA -2.280 52.732 54.840 0.287 0.000 0.806 40 L CB 1.629 43.906 42.059 0.363 0.000 1.244 40 L HN 0.286 nan 8.230 nan 0.000 0.447 41 P HA 0.174 nan 4.420 nan 0.000 0.273 41 P C -2.690 174.326 177.300 -0.473 0.000 1.250 41 P CA -1.692 60.675 63.100 -1.221 0.000 0.793 41 P CB -0.421 29.981 31.700 -2.164 0.000 1.011 42 P HA 0.046 nan 4.420 nan 0.000 0.263 42 P C -1.621 175.653 177.300 -0.043 0.000 1.195 42 P CA -0.619 62.361 63.100 -0.199 0.000 0.762 42 P CB -0.501 30.982 31.700 -0.360 0.000 0.799 43 P HA 0.016 nan 4.420 nan 0.000 0.245 43 P C -0.214 177.238 177.300 0.254 0.000 1.203 43 P CA 0.563 63.811 63.100 0.248 0.000 0.792 43 P CB 0.580 32.470 31.700 0.318 0.000 0.997 44 S N -0.107 115.706 115.700 0.189 0.000 2.669 44 S HA 0.143 4.614 4.470 0.001 0.000 0.270 44 S C 0.345 174.988 174.600 0.072 0.000 1.225 44 S CA -0.546 57.753 58.200 0.164 0.000 0.991 44 S CB 0.070 63.332 63.200 0.103 0.000 0.987 44 S HN 0.290 nan 8.310 nan 0.000 0.552 45 H N 0.813 119.893 119.070 0.015 0.000 3.038 45 H HA 0.160 4.716 4.556 0.001 0.000 0.338 45 H C -0.431 174.851 175.328 -0.076 0.000 1.041 45 H CA 0.824 56.851 56.048 -0.036 0.000 1.394 45 H CB 0.323 30.058 29.762 -0.044 0.000 1.357 45 H HN 0.460 nan 8.280 nan 0.000 0.600 46 S N 3.215 118.396 115.700 -0.865 0.000 2.536 46 S HA 0.237 4.708 4.470 0.001 0.000 0.271 46 S C 0.683 174.912 174.600 -0.619 0.000 1.134 46 S CA -0.524 57.276 58.200 -0.666 0.000 0.897 46 S CB 1.468 64.459 63.200 -0.349 0.000 1.094 46 S HN 0.463 nan 8.310 nan 0.000 0.473 47 V N 3.038 122.705 119.914 -0.412 0.000 2.626 47 V HA 0.027 4.147 4.120 0.001 0.000 0.252 47 V C 1.278 177.241 176.094 -0.218 0.000 1.067 47 V CA 1.613 63.766 62.300 -0.246 0.000 1.081 47 V CB -0.818 30.908 31.823 -0.162 0.000 0.686 47 V HN 0.867 nan 8.190 nan 0.000 0.468 48 S N -0.151 115.424 115.700 -0.210 0.000 2.578 48 S HA 0.300 4.771 4.470 0.001 0.000 0.283 48 S C 0.748 175.106 174.600 -0.403 0.000 1.195 48 S CA -0.649 57.416 58.200 -0.224 0.000 1.050 48 S CB 1.146 64.307 63.200 -0.066 0.000 1.012 48 S HN 0.268 nan 8.310 nan 0.000 0.511 49 N N 1.784 120.099 118.700 -0.642 0.000 2.289 49 N HA -0.098 4.643 4.740 0.001 0.000 0.184 49 N C 0.999 175.892 175.510 -1.028 0.000 1.016 49 N CA 1.251 53.652 53.050 -1.081 0.000 0.872 49 N CB -0.308 36.910 38.487 -2.117 0.000 0.973 49 N HN 0.749 nan 8.380 nan 0.000 0.433 50 E N -0.690 119.060 120.200 -0.750 0.000 2.435 50 E HA 0.153 4.503 4.350 0.001 0.000 0.195 50 E C 1.269 177.750 176.600 -0.198 0.000 1.029 50 E CA 0.584 56.712 56.400 -0.454 0.000 0.865 50 E CB -0.098 29.251 29.700 -0.584 0.000 0.833 50 E HN 0.376 nan 8.360 nan 0.000 0.510 51 G N -0.226 108.419 108.800 -0.258 0.000 2.176 51 G HA2 -0.315 3.646 3.960 0.001 0.000 0.232 51 G HA3 -0.315 3.646 3.960 0.001 0.000 0.232 51 G C 0.405 175.105 174.900 -0.333 0.000 0.986 51 G CA 0.064 44.996 45.100 -0.279 0.000 0.643 51 G HN 0.314 nan 8.290 nan 0.000 0.522 52 Y N 0.287 120.628 120.300 0.069 0.000 2.462 52 Y HA 0.512 5.062 4.550 0.001 0.000 0.293 52 Y C 1.806 177.776 175.900 0.116 0.000 1.195 52 Y CA 0.474 58.647 58.100 0.121 0.000 1.276 52 Y CB 0.438 39.043 38.460 0.242 0.000 1.082 52 Y HN 0.226 nan 8.280 nan 0.000 0.514 53 M N 2.051 121.717 119.600 0.109 0.000 3.124 53 M HA 0.249 4.729 4.480 0.001 0.000 0.298 53 M C -2.894 173.371 176.300 -0.058 0.000 1.403 53 M CA -1.586 53.776 55.300 0.104 0.000 0.651 53 M CB 0.567 33.215 32.600 0.079 0.000 1.412 53 M HN -0.147 nan 8.290 nan 0.000 0.477 54 P HA 0.092 nan 4.420 nan 0.000 0.265 54 P C 0.245 177.460 177.300 -0.140 0.000 1.193 54 P CA 0.627 63.621 63.100 -0.178 0.000 0.765 54 P CB 1.582 33.160 31.700 -0.204 0.000 0.823 55 G N 4.066 112.785 108.800 -0.135 0.000 2.463 55 G HA2 0.108 4.068 3.960 0.001 0.000 0.211 55 G HA3 0.108 4.068 3.960 0.001 0.000 0.211 55 G C -0.001 174.923 174.900 0.040 0.000 1.881 55 G CA -0.369 44.761 45.100 0.050 0.000 0.722 55 G HN 0.393 nan 8.290 nan 0.000 0.709 56 R N 1.906 122.541 120.500 0.225 0.000 2.308 56 R HA 0.341 4.682 4.340 0.001 0.000 0.325 56 R C 1.149 177.415 176.300 -0.057 0.000 1.161 56 R CA -0.293 55.800 56.100 -0.011 0.000 1.022 56 R CB 0.775 31.035 30.300 -0.067 0.000 1.091 56 R HN 0.281 nan 8.270 nan 0.000 0.497 57 L N 1.521 122.563 121.223 -0.301 0.000 2.127 57 L HA -0.221 4.120 4.340 0.001 0.000 0.211 57 L C 1.221 177.986 176.870 -0.175 0.000 1.089 57 L CA 1.600 56.129 54.840 -0.519 0.000 0.757 57 L CB -0.319 40.882 42.059 -1.430 0.000 0.899 57 L HN 0.629 nan 8.230 nan 0.000 0.434 58 Y N -0.995 119.234 120.300 -0.118 0.000 2.544 58 Y HA -0.045 4.506 4.550 0.001 0.000 0.286 58 Y C 1.149 177.099 175.900 0.084 0.000 1.141 58 Y CA 0.133 58.204 58.100 -0.047 0.000 1.299 58 Y CB -0.063 38.205 38.460 -0.320 0.000 1.030 58 Y HN 0.049 nan 8.280 nan 0.000 0.543 59 D N 0.834 121.357 120.400 0.206 0.000 2.551 59 D HA 0.048 4.688 4.640 0.001 0.000 0.223 59 D C 1.128 177.572 176.300 0.240 0.000 1.144 59 D CA 0.220 54.332 54.000 0.186 0.000 1.025 59 D CB -0.153 40.703 40.800 0.094 0.000 1.085 59 D HN 0.121 nan 8.370 nan 0.000 0.506 60 I N 1.123 121.883 120.570 0.317 0.000 2.439 60 I HA -0.159 4.012 4.170 0.001 0.000 0.251 60 I C 1.472 177.739 176.117 0.250 0.000 1.139 60 I CA 0.611 62.101 61.300 0.318 0.000 1.438 60 I CB -0.548 37.673 38.000 0.369 0.000 1.085 60 I HN 0.183 nan 8.210 nan 0.000 0.427 61 D N 1.506 122.034 120.400 0.212 0.000 2.218 61 D HA -0.100 4.540 4.640 0.001 0.000 0.204 61 D C 2.107 178.485 176.300 0.130 0.000 0.976 61 D CA 1.302 55.398 54.000 0.161 0.000 0.853 61 D CB 0.058 40.937 40.800 0.131 0.000 0.939 61 D HN 0.327 nan 8.370 nan 0.000 0.481 62 A N 0.099 122.998 122.820 0.131 0.000 2.208 62 A HA 0.049 4.370 4.320 0.001 0.000 0.209 62 A C 1.387 179.030 177.584 0.099 0.000 1.161 62 A CA 0.056 52.159 52.037 0.110 0.000 0.782 62 A CB -0.072 18.998 19.000 0.116 0.000 0.816 62 A HN 0.136 nan 8.150 nan 0.000 0.477 63 S N -0.314 115.455 115.700 0.114 0.000 2.573 63 S HA 0.125 4.596 4.470 0.001 0.000 0.277 63 S C 1.111 175.700 174.600 -0.018 0.000 1.346 63 S CA -0.285 57.952 58.200 0.061 0.000 1.034 63 S CB 0.456 63.760 63.200 0.173 0.000 0.879 63 S HN 0.343 nan 8.310 nan 0.000 0.528 64 K N 2.678 122.979 120.400 -0.166 0.000 2.365 64 K HA 0.022 4.342 4.320 0.001 0.000 0.197 64 K C 1.284 177.745 176.600 -0.232 0.000 1.042 64 K CA 0.973 57.144 56.287 -0.194 0.000 0.987 64 K CB -0.317 32.023 32.500 -0.267 0.000 0.779 64 K HN 0.716 nan 8.250 nan 0.000 0.484 65 Y N 0.467 120.672 120.300 -0.157 0.000 2.395 65 Y HA 0.085 4.636 4.550 0.001 0.000 0.293 65 Y C 1.451 176.983 175.900 -0.614 0.000 1.123 65 Y CA 0.732 58.582 58.100 -0.415 0.000 1.227 65 Y CB 0.304 38.377 38.460 -0.644 0.000 1.012 65 Y HN 0.124 nan 8.280 nan 0.000 0.552 66 G N -0.430 108.285 108.800 -0.142 0.000 2.361 66 G HA2 0.106 4.066 3.960 0.001 0.000 0.305 66 G HA3 0.106 4.066 3.960 0.001 0.000 0.305 66 G C -1.531 173.542 174.900 0.287 0.000 1.367 66 G CA -0.799 44.347 45.100 0.076 0.000 0.951 66 G HN 0.220 nan 8.290 nan 0.000 0.615 67 N N -0.471 118.388 118.700 0.265 0.000 2.448 67 N HA 0.681 5.422 4.740 0.001 0.000 0.274 67 N C 1.661 177.306 175.510 0.225 0.000 1.239 67 N CA 0.460 53.647 53.050 0.228 0.000 0.982 67 N CB 0.848 39.425 38.487 0.151 0.000 1.199 67 N HN 1.309 nan 8.380 nan 0.000 0.576 68 A N -0.265 122.660 122.820 0.176 0.000 1.908 68 A HA -0.040 4.281 4.320 0.001 0.000 0.218 68 A C 2.159 179.767 177.584 0.039 0.000 1.181 68 A CA 2.457 54.564 52.037 0.117 0.000 0.627 68 A CB -1.554 17.537 19.000 0.151 0.000 0.818 68 A HN 0.878 nan 8.150 nan 0.000 0.445 69 A N -0.252 122.602 122.820 0.057 0.000 1.877 69 A HA -0.169 4.151 4.320 0.001 0.000 0.216 69 A C 1.929 179.516 177.584 0.004 0.000 1.186 69 A CA 1.652 53.702 52.037 0.021 0.000 0.620 69 A CB -0.573 18.449 19.000 0.037 0.000 0.822 69 A HN 0.632 nan 8.150 nan 0.000 0.443 70 E N -0.757 119.478 120.200 0.059 0.000 2.077 70 E HA -0.184 4.166 4.350 0.001 0.000 0.193 70 E C 1.949 178.536 176.600 -0.022 0.000 0.989 70 E CA 1.191 57.640 56.400 0.081 0.000 0.800 70 E CB -0.253 29.573 29.700 0.210 0.000 0.746 70 E HN 0.479 nan 8.360 nan 0.000 0.452 71 L N 1.756 122.910 121.223 -0.115 0.000 2.027 71 L HA -0.158 4.183 4.340 0.001 0.000 0.206 71 L C 2.150 178.772 176.870 -0.413 0.000 1.074 71 L CA 1.908 56.435 54.840 -0.523 0.000 0.745 71 L CB -0.396 41.368 42.059 -0.492 0.000 0.898 71 L HN -0.112 nan 8.230 nan 0.000 0.433 72 K N -1.268 118.968 120.400 -0.273 0.000 2.103 72 K HA -0.189 4.131 4.320 0.001 0.000 0.207 72 K C 2.346 178.812 176.600 -0.224 0.000 1.048 72 K CA 1.453 57.584 56.287 -0.261 0.000 0.930 72 K CB -0.212 32.185 32.500 -0.172 0.000 0.716 72 K HN 0.444 nan 8.250 nan 0.000 0.444 73 S N 0.533 116.134 115.700 -0.166 0.000 2.355 73 S HA -0.133 4.338 4.470 0.001 0.000 0.222 73 S C 1.879 176.381 174.600 -0.163 0.000 1.031 73 S CA 1.120 59.243 58.200 -0.129 0.000 0.993 73 S CB -0.264 62.891 63.200 -0.076 0.000 0.859 73 S HN 0.377 nan 8.310 nan 0.000 0.453 74 L N 1.451 122.554 121.223 -0.199 0.000 2.083 74 L HA 0.124 4.465 4.340 0.001 0.000 0.209 74 L C 2.035 178.738 176.870 -0.279 0.000 1.083 74 L CA 1.685 56.401 54.840 -0.207 0.000 0.752 74 L CB -0.534 41.400 42.059 -0.209 0.000 0.899 74 L HN 0.418 nan 8.230 nan 0.000 0.433 75 I N -0.543 119.789 120.570 -0.397 0.000 2.315 75 I HA -0.171 4.000 4.170 0.001 0.000 0.248 75 I C 2.445 178.236 176.117 -0.543 0.000 1.117 75 I CA 1.141 62.109 61.300 -0.554 0.000 1.404 75 I CB -0.999 36.579 38.000 -0.703 0.000 1.071 75 I HN 0.425 nan 8.210 nan 0.000 0.419 76 G N 0.550 109.154 108.800 -0.328 0.000 2.418 76 G HA2 -0.237 3.724 3.960 0.001 0.000 0.217 76 G HA3 -0.237 3.724 3.960 0.001 0.000 0.217 76 G C 1.857 176.682 174.900 -0.126 0.000 1.158 76 G CA 0.831 45.824 45.100 -0.177 0.000 0.771 76 G HN 0.482 nan 8.290 nan 0.000 0.545 77 A N 0.528 123.264 122.820 -0.140 0.000 1.898 77 A HA 0.127 4.448 4.320 0.001 0.000 0.216 77 A C 2.443 179.972 177.584 -0.092 0.000 1.181 77 A CA 1.200 53.178 52.037 -0.097 0.000 0.620 77 A CB -0.425 18.518 19.000 -0.095 0.000 0.819 77 A HN 0.344 nan 8.150 nan 0.000 0.442 78 L N -1.363 119.772 121.223 -0.145 0.000 1.989 78 L HA -0.261 4.079 4.340 0.001 0.000 0.211 78 L C 2.590 179.433 176.870 -0.045 0.000 1.071 78 L CA 1.954 56.720 54.840 -0.122 0.000 0.749 78 L CB -0.823 41.126 42.059 -0.184 0.000 0.890 78 L HN 0.555 nan 8.230 nan 0.000 0.431 79 H N -1.157 117.852 119.070 -0.101 0.000 2.387 79 H HA -0.136 4.421 4.556 0.002 0.000 0.299 79 H C 2.229 177.510 175.328 -0.079 0.000 1.099 79 H CA 0.547 56.536 56.048 -0.097 0.000 1.315 79 H CB -0.155 29.544 29.762 -0.105 0.000 1.380 79 H HN 0.434 nan 8.280 nan 0.000 0.513 80 G N 0.716 109.547 108.800 0.052 0.000 2.470 80 G HA2 -0.194 3.767 3.960 0.001 0.000 0.220 80 G HA3 -0.194 3.767 3.960 0.001 0.000 0.220 80 G C 1.360 176.256 174.900 -0.006 0.000 1.121 80 G CA 0.520 45.625 45.100 0.008 0.000 0.766 80 G HN 0.200 nan 8.290 nan 0.000 0.553 81 K N 0.181 120.575 120.400 -0.009 0.000 2.440 81 K HA 0.231 4.551 4.320 0.001 0.000 0.206 81 K C 1.326 177.916 176.600 -0.017 0.000 1.025 81 K CA 0.216 56.493 56.287 -0.018 0.000 1.135 81 K CB 0.386 32.870 32.500 -0.027 0.000 0.856 81 K HN 0.289 nan 8.250 nan 0.000 0.502 82 G N 1.194 109.987 108.800 -0.011 0.000 2.179 82 G HA2 -0.238 3.722 3.960 0.001 0.000 0.257 82 G HA3 -0.238 3.722 3.960 0.001 0.000 0.257 82 G C 0.025 174.903 174.900 -0.037 0.000 1.010 82 G CA 0.313 45.398 45.100 -0.024 0.000 0.736 82 G HN 0.136 nan 8.290 nan 0.000 0.513 83 V N 0.637 120.540 119.914 -0.019 0.000 2.435 83 V HA 0.438 4.559 4.120 0.001 0.000 0.290 83 V C 0.654 176.742 176.094 -0.011 0.000 1.030 83 V CA -0.695 61.573 62.300 -0.052 0.000 0.881 83 V CB 1.707 33.502 31.823 -0.048 0.000 0.983 83 V HN 0.460 nan 8.190 nan 0.000 0.445 84 Q N 2.139 121.858 119.800 -0.134 0.000 2.317 84 Q HA 0.714 5.054 4.340 0.001 0.000 0.229 84 Q C -0.194 175.833 176.000 0.044 0.000 0.984 84 Q CA -0.466 55.310 55.803 -0.045 0.000 0.911 84 Q CB 1.594 30.186 28.738 -0.244 0.000 1.217 84 Q HN 0.892 nan 8.270 nan 0.000 0.501 85 A N 2.097 124.982 122.820 0.109 0.000 2.318 85 A HA 0.575 4.896 4.320 0.001 0.000 0.317 85 A C -0.754 177.051 177.584 0.368 0.000 1.159 85 A CA -0.637 51.511 52.037 0.186 0.000 0.799 85 A CB 0.524 19.502 19.000 -0.036 0.000 1.194 85 A HN 0.656 nan 8.150 nan 0.000 0.479 86 I N 2.274 123.087 120.570 0.405 0.000 2.336 86 I HA 0.518 4.688 4.170 0.001 0.000 0.292 86 I C 0.650 176.953 176.117 0.311 0.000 0.991 86 I CA -0.338 61.147 61.300 0.309 0.000 1.227 86 I CB 1.872 40.034 38.000 0.270 0.000 1.366 86 I HN 0.694 nan 8.210 nan 0.000 0.466 87 A N 4.841 127.646 122.820 -0.024 0.000 2.301 87 A HA 0.312 4.633 4.320 0.001 0.000 0.312 87 A C -0.469 177.118 177.584 0.004 0.000 1.182 87 A CA -0.542 51.251 52.037 -0.406 0.000 0.826 87 A CB 0.670 18.875 19.000 -1.325 0.000 1.134 87 A HN 0.690 nan 8.150 nan 0.000 0.501 88 D N 2.383 122.844 120.400 0.101 0.000 2.336 88 D HA 0.224 4.865 4.640 0.001 0.000 0.249 88 D C -0.490 175.848 176.300 0.064 0.000 1.213 88 D CA 0.087 54.219 54.000 0.221 0.000 0.870 88 D CB 0.348 41.391 40.800 0.405 0.000 1.076 88 D HN 0.223 nan 8.370 nan 0.000 0.483 89 I N 4.950 125.552 120.570 0.053 0.000 2.307 89 I HA 0.124 4.294 4.170 0.001 0.000 0.289 89 I C 0.064 176.215 176.117 0.056 0.000 1.021 89 I CA -0.719 60.570 61.300 -0.017 0.000 1.224 89 I CB 1.230 39.109 38.000 -0.202 0.000 1.376 89 I HN 0.072 nan 8.210 nan 0.000 0.470 90 V N 8.181 128.116 119.914 0.036 0.000 2.257 90 V HA 0.297 4.418 4.120 0.001 0.000 0.269 90 V C 1.044 177.049 176.094 -0.149 0.000 1.040 90 V CA -0.199 62.086 62.300 -0.024 0.000 0.813 90 V CB 0.960 32.755 31.823 -0.048 0.000 1.065 90 V HN 0.679 nan 8.190 nan 0.000 0.457 91 I N 0.514 121.016 120.570 -0.114 0.000 4.240 91 I HA 0.318 4.489 4.170 0.001 0.000 0.331 91 I C 1.604 177.726 176.117 0.007 0.000 1.381 91 I CA 0.138 61.347 61.300 -0.151 0.000 1.136 91 I CB 0.186 38.008 38.000 -0.296 0.000 1.137 91 I HN 0.489 nan 8.210 nan 0.000 0.411 92 N N 2.220 120.985 118.700 0.110 0.000 2.120 92 N HA -0.162 4.578 4.740 0.001 0.000 0.188 92 N C 0.774 176.468 175.510 0.305 0.000 1.024 92 N CA 1.698 54.978 53.050 0.383 0.000 0.852 92 N CB -0.011 38.828 38.487 0.586 0.000 1.003 92 N HN 0.698 nan 8.380 nan 0.000 0.424 93 H N -2.725 116.448 119.070 0.172 0.000 2.908 93 H HA 0.628 5.185 4.556 0.001 0.000 0.350 93 H C -0.891 174.472 175.328 0.058 0.000 1.217 93 H CA -1.163 54.962 56.048 0.130 0.000 1.168 93 H CB 1.253 31.116 29.762 0.169 0.000 1.891 93 H HN 0.057 nan 8.280 nan 0.000 0.566 94 R N 0.702 121.352 120.500 0.250 0.000 2.644 94 R HA 0.379 4.720 4.340 0.001 0.000 0.257 94 R C -1.922 174.568 176.300 0.317 0.000 1.082 94 R CA -0.454 55.748 56.100 0.170 0.000 0.927 94 R CB 1.732 32.038 30.300 0.011 0.000 1.258 94 R HN 0.729 nan 8.270 nan 0.000 0.459 95 C N 2.620 122.028 119.300 0.181 0.000 2.401 95 C HA 0.728 5.189 4.460 0.001 0.000 0.365 95 C C 0.655 175.615 174.990 -0.050 0.000 1.250 95 C CA -0.348 58.688 59.018 0.030 0.000 2.131 95 C CB 0.738 28.443 27.740 -0.058 0.000 2.445 95 C HN 0.731 nan 8.230 nan 0.000 0.550 96 A N 2.525 125.093 122.820 -0.421 0.000 2.290 96 A HA 0.411 4.731 4.320 0.001 0.000 0.310 96 A C 0.580 177.948 177.584 -0.359 0.000 1.202 96 A CA -0.233 51.358 52.037 -0.743 0.000 0.837 96 A CB 0.320 18.583 19.000 -1.229 0.000 1.139 96 A HN 0.910 nan 8.150 nan 0.000 0.509 97 D N 0.245 120.387 120.400 -0.430 0.000 2.144 97 D HA 0.002 4.643 4.640 0.001 0.000 0.200 97 D C -0.254 175.793 176.300 -0.422 0.000 0.978 97 D CA 2.032 55.689 54.000 -0.571 0.000 0.833 97 D CB -0.096 40.068 40.800 -1.060 0.000 0.961 97 D HN 0.625 nan 8.370 nan 0.000 0.470 98 Y N -0.294 120.066 120.300 0.100 0.000 2.549 98 Y HA 0.467 5.018 4.550 0.001 0.000 0.339 98 Y C 0.423 176.304 175.900 -0.032 0.000 1.053 98 Y CA -1.246 56.902 58.100 0.080 0.000 1.105 98 Y CB 1.136 39.599 38.460 0.006 0.000 1.258 98 Y HN -0.452 nan 8.280 nan 0.000 0.478 99 K N 1.648 122.016 120.400 -0.053 0.000 2.118 99 K HA 0.261 4.581 4.320 0.001 0.000 0.267 99 K C -0.730 175.822 176.600 -0.080 0.000 0.991 99 K CA -0.903 55.233 56.287 -0.251 0.000 0.916 99 K CB 0.843 33.062 32.500 -0.468 0.000 1.041 99 K HN 0.712 nan 8.250 nan 0.000 0.455 100 D N -0.111 120.253 120.400 -0.060 0.000 2.507 100 D HA -0.030 4.611 4.640 0.001 0.000 0.280 100 D C 0.909 177.187 176.300 -0.036 0.000 1.219 100 D CA -0.530 53.460 54.000 -0.018 0.000 1.085 100 D CB 0.071 40.881 40.800 0.016 0.000 1.134 100 D HN 0.394 nan 8.370 nan 0.000 0.583 101 S N -1.207 114.482 115.700 -0.019 0.000 2.474 101 S HA -0.130 4.340 4.470 0.001 0.000 0.235 101 S C 1.493 176.077 174.600 -0.026 0.000 0.997 101 S CA 0.381 58.568 58.200 -0.023 0.000 0.949 101 S CB -0.454 62.738 63.200 -0.013 0.000 0.766 101 S HN 0.462 nan 8.310 nan 0.000 0.517 102 R N 0.784 121.270 120.500 -0.023 0.000 2.313 102 R HA 0.245 4.586 4.340 0.001 0.000 0.199 102 R C 1.527 177.800 176.300 -0.044 0.000 0.958 102 R CA 0.394 56.480 56.100 -0.024 0.000 1.047 102 R CB -0.381 29.915 30.300 -0.008 0.000 0.955 102 R HN 0.576 nan 8.270 nan 0.000 0.481 103 G N 1.564 110.322 108.800 -0.070 0.000 2.143 103 G HA2 -0.272 3.688 3.960 0.001 0.000 0.248 103 G HA3 -0.272 3.688 3.960 0.001 0.000 0.248 103 G C 0.087 174.901 174.900 -0.144 0.000 0.991 103 G CA -0.088 44.944 45.100 -0.114 0.000 0.689 103 G HN 0.248 nan 8.290 nan 0.000 0.522 104 I N 0.046 120.558 120.570 -0.098 0.000 2.412 104 I HA 0.358 4.529 4.170 0.001 0.000 0.296 104 I C 0.146 176.244 176.117 -0.032 0.000 0.987 104 I CA -1.305 59.980 61.300 -0.025 0.000 1.180 104 I CB 1.084 39.114 38.000 0.050 0.000 1.340 104 I HN 0.019 nan 8.210 nan 0.000 0.455 105 Y N 5.421 125.777 120.300 0.094 0.000 2.644 105 Y HA 0.088 4.639 4.550 0.001 0.000 0.354 105 Y C 1.026 176.867 175.900 -0.098 0.000 1.166 105 Y CA -0.169 57.927 58.100 -0.006 0.000 1.591 105 Y CB 0.210 38.661 38.460 -0.015 0.000 1.346 105 Y HN 0.685 nan 8.280 nan 0.000 0.497 106 C N 0.596 119.870 119.300 -0.043 0.000 3.722 106 C HA 0.466 4.927 4.460 0.001 0.000 0.279 106 C C -0.258 174.616 174.990 -0.194 0.000 1.819 106 C CA -0.677 58.248 59.018 -0.155 0.000 1.744 106 C CB -0.979 26.821 27.740 0.100 0.000 3.247 106 C HN 0.446 nan 8.230 nan 0.000 0.549 107 I N 2.881 123.353 120.570 -0.163 0.000 2.330 107 I HA 0.454 4.625 4.170 0.001 0.000 0.286 107 I C -0.421 175.661 176.117 -0.059 0.000 1.025 107 I CA -0.426 60.899 61.300 0.043 0.000 1.197 107 I CB -0.013 38.094 38.000 0.178 0.000 1.358 107 I HN 0.112 nan 8.210 nan 0.000 0.467 108 F N 4.014 124.023 119.950 0.100 0.000 2.370 108 F HA 0.438 4.966 4.527 0.002 0.000 0.319 108 F C 0.758 176.524 175.800 -0.057 0.000 1.129 108 F CA -0.485 57.496 58.000 -0.032 0.000 1.109 108 F CB 0.745 39.703 39.000 -0.070 0.000 1.262 108 F HN 0.357 nan 8.300 nan 0.000 0.534 109 E N -0.409 119.815 120.200 0.040 0.000 2.260 109 E HA 0.388 4.738 4.350 0.001 0.000 0.266 109 E C 0.429 176.967 176.600 -0.103 0.000 0.887 109 E CA -0.404 55.987 56.400 -0.015 0.000 0.777 109 E CB 1.452 31.135 29.700 -0.028 0.000 1.205 109 E HN 0.563 nan 8.360 nan 0.000 0.414 110 G N 2.607 111.329 108.800 -0.131 0.000 2.448 110 G HA2 0.245 4.206 3.960 0.001 0.000 0.218 110 G HA3 0.245 4.206 3.960 0.001 0.000 0.218 110 G C 0.991 175.866 174.900 -0.042 0.000 1.135 110 G CA 0.432 45.444 45.100 -0.147 0.000 0.784 110 G HN 1.310 nan 8.290 nan 0.000 0.543 111 G N -1.307 107.461 108.800 -0.054 0.000 2.192 111 G HA2 -0.065 3.895 3.960 0.001 0.000 0.193 111 G HA3 -0.065 3.895 3.960 0.001 0.000 0.193 111 G C 0.375 175.232 174.900 -0.071 0.000 0.999 111 G CA 0.802 45.883 45.100 -0.032 0.000 0.659 111 G HN 1.356 nan 8.290 nan 0.000 0.503 112 T N -2.303 112.167 114.554 -0.141 0.000 2.910 112 T HA 0.714 5.065 4.350 0.001 0.000 0.287 112 T C 1.653 176.282 174.700 -0.117 0.000 1.050 112 T CA 0.816 62.803 62.100 -0.189 0.000 1.011 112 T CB 1.502 70.145 68.868 -0.375 0.000 1.195 112 T HN 1.013 nan 8.240 nan 0.000 0.540 113 S N -0.113 115.526 115.700 -0.101 0.000 2.428 113 S HA -0.024 4.447 4.470 0.001 0.000 0.230 113 S C 0.731 175.296 174.600 -0.058 0.000 1.014 113 S CA 0.677 58.840 58.200 -0.062 0.000 0.957 113 S CB -0.825 62.347 63.200 -0.048 0.000 0.784 113 S HN 0.942 nan 8.310 nan 0.000 0.499 114 D N 0.964 121.315 120.400 -0.083 0.000 2.469 114 D HA 0.353 4.994 4.640 0.001 0.000 0.278 114 D C 1.289 177.558 176.300 -0.052 0.000 1.231 114 D CA -0.112 53.851 54.000 -0.062 0.000 1.075 114 D CB -0.066 40.693 40.800 -0.068 0.000 1.121 114 D HN 0.133 nan 8.370 nan 0.000 0.571 115 G N -1.283 107.503 108.800 -0.024 0.000 3.088 115 G HA2 -0.025 3.936 3.960 0.001 0.000 0.212 115 G HA3 -0.025 3.936 3.960 0.001 0.000 0.212 115 G C 0.561 175.463 174.900 0.004 0.000 1.173 115 G CA -0.434 44.669 45.100 0.005 0.000 0.779 115 G HN 0.263 nan 8.290 nan 0.000 0.540 116 R N 0.336 120.810 120.500 -0.044 0.000 2.480 116 R HA 0.229 4.570 4.340 0.001 0.000 0.303 116 R C 0.641 176.886 176.300 -0.092 0.000 0.985 116 R CA 0.058 56.140 56.100 -0.030 0.000 1.051 116 R CB 0.109 30.354 30.300 -0.092 0.000 0.935 116 R HN 0.269 nan 8.270 nan 0.000 0.410 117 L N 0.911 122.042 121.223 -0.153 0.000 4.884 117 L HA -0.264 4.077 4.340 0.001 0.000 0.430 117 L C -0.495 175.964 176.870 -0.685 0.000 1.087 117 L CA 0.595 54.990 54.840 -0.741 0.000 1.033 117 L CB -1.073 40.553 42.059 -0.722 0.000 2.030 117 L HN 0.698 nan 8.230 nan 0.000 0.762 118 D N 0.808 121.107 120.400 -0.167 0.000 2.688 118 D HA 0.142 4.782 4.640 0.001 0.000 0.228 118 D C 0.412 176.865 176.300 0.256 0.000 1.116 118 D CA 0.075 54.099 54.000 0.039 0.000 1.023 118 D CB 0.034 40.882 40.800 0.081 0.000 1.100 118 D HN 0.149 nan 8.370 nan 0.000 0.487 119 W N 0.829 122.204 121.300 0.125 0.000 2.030 119 W HA 0.567 5.228 4.660 0.001 0.000 0.360 119 W C 1.125 177.855 176.519 0.352 0.000 1.370 119 W CA -1.038 56.384 57.345 0.127 0.000 1.433 119 W CB 0.037 29.395 29.460 -0.169 0.000 1.204 119 W HN 0.064 nan 8.180 nan 0.000 0.649 120 G N -0.236 108.885 108.800 0.534 0.000 3.015 120 G HA2 0.451 4.412 3.960 0.001 0.000 0.281 120 G HA3 0.451 4.412 3.960 0.001 0.000 0.281 120 G C -2.167 172.976 174.900 0.404 0.000 1.386 120 G CA -0.979 44.376 45.100 0.425 0.000 0.959 120 G HN 0.101 nan 8.290 nan 0.000 0.522 121 P HA -0.170 nan 4.420 nan 0.000 0.226 121 P C 0.967 178.383 177.300 0.194 0.000 1.146 121 P CA 1.073 64.325 63.100 0.254 0.000 0.773 121 P CB 0.098 31.912 31.700 0.191 0.000 0.772 122 H N -0.148 118.972 119.070 0.083 0.000 2.521 122 H HA 0.056 4.612 4.556 0.001 0.000 0.286 122 H C 1.401 176.692 175.328 -0.062 0.000 1.034 122 H CA 1.305 57.360 56.048 0.012 0.000 1.278 122 H CB -0.462 29.299 29.762 -0.002 0.000 1.386 122 H HN -0.029 nan 8.280 nan 0.000 0.567 123 M N 0.044 119.532 119.600 -0.187 0.000 2.431 123 M HA 0.240 4.720 4.480 0.001 0.000 0.237 123 M C -0.424 175.705 176.300 -0.285 0.000 1.130 123 M CA 0.290 55.333 55.300 -0.429 0.000 1.002 123 M CB 0.543 32.723 32.600 -0.700 0.000 1.524 123 M HN 0.070 nan 8.290 nan 0.000 0.482 124 I N -0.295 120.227 120.570 -0.079 0.000 2.336 124 I HA 0.178 4.349 4.170 0.001 0.000 0.292 124 I C -0.127 175.987 176.117 -0.005 0.000 0.991 124 I CA -0.979 60.336 61.300 0.024 0.000 1.227 124 I CB 1.246 39.356 38.000 0.183 0.000 1.366 124 I HN 0.018 nan 8.210 nan 0.000 0.466 125 C N 6.033 125.331 119.300 -0.004 0.000 2.298 125 C HA -0.075 4.385 4.460 0.001 0.000 0.395 125 C C 2.190 177.206 174.990 0.043 0.000 1.526 125 C CA -0.161 58.862 59.018 0.009 0.000 1.458 125 C CB -1.096 26.677 27.740 0.055 0.000 2.506 125 C HN 0.939 nan 8.230 nan 0.000 0.604 126 R N 2.826 123.340 120.500 0.023 0.000 2.139 126 R HA -0.162 4.179 4.340 0.001 0.000 0.243 126 R C 1.224 177.558 176.300 0.056 0.000 1.145 126 R CA 2.242 58.367 56.100 0.043 0.000 0.976 126 R CB -0.418 29.901 30.300 0.033 0.000 0.866 126 R HN 0.828 nan 8.270 nan 0.000 0.449 127 D N 0.229 120.663 120.400 0.057 0.000 2.363 127 D HA -0.130 4.510 4.640 0.001 0.000 0.220 127 D C -0.052 176.295 176.300 0.078 0.000 0.994 127 D CA 0.369 54.405 54.000 0.060 0.000 0.890 127 D CB -0.350 40.483 40.800 0.055 0.000 0.906 127 D HN 0.203 nan 8.370 nan 0.000 0.530 128 D N 1.541 122.004 120.400 0.106 0.000 2.563 128 D HA 0.009 4.650 4.640 0.001 0.000 0.222 128 D C 1.352 177.731 176.300 0.131 0.000 1.145 128 D CA 0.022 54.109 54.000 0.145 0.000 1.001 128 D CB 0.433 41.360 40.800 0.212 0.000 1.049 128 D HN 0.096 nan 8.370 nan 0.000 0.515 129 T N -0.034 114.564 114.554 0.072 0.000 2.881 129 T HA -0.216 4.135 4.350 0.001 0.000 0.270 129 T C 1.705 176.401 174.700 -0.007 0.000 1.068 129 T CA 0.921 63.044 62.100 0.038 0.000 1.131 129 T CB -0.061 68.817 68.868 0.016 0.000 0.871 129 T HN 0.328 nan 8.240 nan 0.000 0.479 130 K N -0.272 120.087 120.400 -0.069 0.000 2.280 130 K HA -0.120 4.200 4.320 0.001 0.000 0.202 130 K C 1.039 177.410 176.600 -0.382 0.000 1.047 130 K CA 1.243 57.366 56.287 -0.274 0.000 0.942 130 K CB -0.092 32.147 32.500 -0.435 0.000 0.739 130 K HN 0.578 nan 8.250 nan 0.000 0.457 131 Y N -0.567 119.771 120.300 0.062 0.000 2.494 131 Y HA 0.130 4.681 4.550 0.001 0.000 0.271 131 Y C 1.103 177.055 175.900 0.086 0.000 1.113 131 Y CA -0.143 58.005 58.100 0.079 0.000 1.240 131 Y CB 0.308 38.834 38.460 0.111 0.000 1.268 131 Y HN 0.009 nan 8.280 nan 0.000 0.510 132 S N 1.013 116.851 115.700 0.230 0.000 2.608 132 S HA 0.052 4.523 4.470 0.001 0.000 0.261 132 S C 0.512 175.185 174.600 0.121 0.000 1.314 132 S CA 0.091 58.391 58.200 0.165 0.000 0.992 132 S CB 0.764 64.038 63.200 0.124 0.000 0.935 132 S HN 0.399 nan 8.310 nan 0.000 0.564 133 D N -1.735 118.732 120.400 0.112 0.000 2.462 133 D HA 0.241 4.881 4.640 0.001 0.000 0.221 133 D C 1.253 177.600 176.300 0.078 0.000 1.173 133 D CA 0.151 54.206 54.000 0.090 0.000 0.831 133 D CB -0.664 40.196 40.800 0.099 0.000 1.001 133 D HN 1.093 nan 8.370 nan 0.000 0.499 134 G N 0.779 109.623 108.800 0.074 0.000 2.196 134 G HA2 -0.390 3.570 3.960 0.001 0.000 0.268 134 G HA3 -0.390 3.570 3.960 0.001 0.000 0.268 134 G C 1.126 176.067 174.900 0.068 0.000 0.975 134 G CA 1.257 46.394 45.100 0.061 0.000 0.648 134 G HN 0.666 nan 8.290 nan 0.000 0.538 135 T N -2.880 111.736 114.554 0.102 0.000 3.044 135 T HA 0.681 5.032 4.350 0.001 0.000 0.250 135 T C 1.458 176.247 174.700 0.148 0.000 1.081 135 T CA 1.349 63.538 62.100 0.147 0.000 1.040 135 T CB 0.362 69.363 68.868 0.223 0.000 0.962 135 T HN 1.513 nan 8.240 nan 0.000 0.506 136 A N 1.977 124.812 122.820 0.026 0.000 2.250 136 A HA 0.545 4.865 4.320 0.001 0.000 0.283 136 A C 0.506 178.053 177.584 -0.063 0.000 1.206 136 A CA -0.792 51.164 52.037 -0.134 0.000 0.840 136 A CB 0.150 19.022 19.000 -0.215 0.000 1.220 136 A HN 0.450 nan 8.150 nan 0.000 0.505 137 N N -0.935 117.709 118.700 -0.094 0.000 2.347 137 N HA 0.315 5.056 4.740 0.001 0.000 0.253 137 N C -0.399 175.098 175.510 -0.023 0.000 1.274 137 N CA -0.114 52.910 53.050 -0.044 0.000 0.941 137 N CB 0.283 38.739 38.487 -0.052 0.000 1.200 137 N HN 0.491 nan 8.380 nan 0.000 0.514 138 L N 0.347 121.571 121.223 0.002 0.000 2.439 138 L HA 0.103 4.443 4.340 0.001 0.000 0.261 138 L C 0.819 177.709 176.870 0.034 0.000 1.153 138 L CA -0.547 54.306 54.840 0.022 0.000 0.808 138 L CB 0.295 42.371 42.059 0.028 0.000 1.126 138 L HN 0.414 nan 8.230 nan 0.000 0.460 139 D N 0.440 120.875 120.400 0.057 0.000 2.458 139 D HA -0.043 4.598 4.640 0.001 0.000 0.243 139 D C 1.084 177.442 176.300 0.096 0.000 1.146 139 D CA 0.092 54.146 54.000 0.090 0.000 0.877 139 D CB 1.353 42.224 40.800 0.118 0.000 1.176 139 D HN 0.661 nan 8.370 nan 0.000 0.461 140 T N 0.468 115.098 114.554 0.126 0.000 3.118 140 T HA 0.280 4.630 4.350 0.001 0.000 0.260 140 T C 0.919 175.688 174.700 0.116 0.000 1.139 140 T CA 0.430 62.602 62.100 0.120 0.000 1.085 140 T CB 0.219 69.176 68.868 0.149 0.000 0.934 140 T HN 0.364 nan 8.240 nan 0.000 0.518 141 G N 0.271 109.147 108.800 0.127 0.000 2.947 141 G HA2 0.643 4.604 3.960 0.001 0.000 0.293 141 G HA3 0.643 4.604 3.960 0.001 0.000 0.293 141 G C -0.862 174.087 174.900 0.081 0.000 1.243 141 G CA -0.552 44.591 45.100 0.072 0.000 0.802 141 G HN 0.454 nan 8.290 nan 0.000 0.560 142 A N -0.649 122.190 122.820 0.031 0.000 2.406 142 A HA 0.537 4.858 4.320 0.001 0.000 0.243 142 A C -0.151 177.604 177.584 0.286 0.000 1.082 142 A CA 0.516 52.631 52.037 0.130 0.000 0.786 142 A CB 0.341 19.422 19.000 0.135 0.000 1.029 142 A HN 0.714 nan 8.150 nan 0.000 0.495 143 D N -0.924 119.667 120.400 0.318 0.000 2.181 143 D HA 0.475 5.115 4.640 0.001 0.000 0.248 143 D C -1.052 175.503 176.300 0.424 0.000 1.020 143 D CA -0.326 53.884 54.000 0.350 0.000 0.891 143 D CB 0.690 41.617 40.800 0.212 0.000 1.187 143 D HN 0.297 nan 8.370 nan 0.000 0.443 144 F N 3.613 123.688 119.950 0.209 0.000 2.361 144 F HA 0.523 5.051 4.527 0.001 0.000 0.364 144 F C 0.806 176.579 175.800 -0.044 0.000 1.117 144 F CA -0.871 57.105 58.000 -0.041 0.000 1.071 144 F CB 1.010 39.895 39.000 -0.191 0.000 1.188 144 F HN 0.511 nan 8.300 nan 0.000 0.464 145 A N 4.718 127.304 122.820 -0.391 0.000 1.978 145 A HA -0.034 4.287 4.320 0.001 0.000 0.220 145 A C 2.061 179.438 177.584 -0.344 0.000 1.170 145 A CA 1.663 53.522 52.037 -0.297 0.000 0.636 145 A CB -0.997 17.853 19.000 -0.251 0.000 0.810 145 A HN 0.964 nan 8.150 nan 0.000 0.448 146 A N -1.754 120.585 122.820 -0.802 0.000 2.235 146 A HA 0.590 4.911 4.320 0.001 0.000 0.208 146 A C 0.865 178.382 177.584 -0.111 0.000 1.172 146 A CA 1.139 52.891 52.037 -0.475 0.000 0.786 146 A CB -0.672 17.975 19.000 -0.588 0.000 0.804 146 A HN 1.526 nan 8.150 nan 0.000 0.479 147 A N -1.251 121.578 122.820 0.016 0.000 2.601 147 A HA 0.635 4.956 4.320 0.001 0.000 0.291 147 A C -3.327 174.253 177.584 -0.007 0.000 1.075 147 A CA -1.361 50.697 52.037 0.035 0.000 0.671 147 A CB 0.277 19.388 19.000 0.185 0.000 1.277 147 A HN -0.055 nan 8.150 nan 0.000 0.417 148 P HA 0.276 nan 4.420 nan 0.000 0.266 148 P C -1.025 176.391 177.300 0.194 0.000 1.215 148 P CA 0.613 63.646 63.100 -0.111 0.000 0.763 148 P CB 0.241 31.890 31.700 -0.084 0.000 0.806 149 D N 3.075 123.617 120.400 0.237 0.000 2.308 149 D HA 0.169 4.810 4.640 0.001 0.000 0.251 149 D C 0.367 176.740 176.300 0.121 0.000 1.127 149 D CA -0.008 54.145 54.000 0.254 0.000 0.876 149 D CB 0.357 41.322 40.800 0.275 0.000 1.176 149 D HN 0.132 nan 8.370 nan 0.000 0.446 150 I N 1.925 122.517 120.570 0.037 0.000 2.519 150 I HA 0.048 4.219 4.170 0.001 0.000 0.287 150 I C 0.545 176.424 176.117 -0.396 0.000 1.047 150 I CA -0.332 60.832 61.300 -0.228 0.000 1.381 150 I CB 0.822 38.628 38.000 -0.323 0.000 1.417 150 I HN 0.347 nan 8.210 nan 0.000 0.540 151 D N 5.252 125.387 120.400 -0.442 0.000 2.453 151 D HA 0.059 4.700 4.640 0.001 0.000 0.223 151 D C 1.163 177.199 176.300 -0.440 0.000 1.183 151 D CA -0.062 53.722 54.000 -0.359 0.000 0.933 151 D CB 0.186 40.798 40.800 -0.313 0.000 1.038 151 D HN 0.285 nan 8.370 nan 0.000 0.513 152 H N 2.922 121.937 119.070 -0.092 0.000 2.561 152 H HA -0.014 4.543 4.556 0.001 0.000 0.278 152 H C 1.529 176.809 175.328 -0.079 0.000 1.014 152 H CA 0.482 56.496 56.048 -0.056 0.000 1.211 152 H CB 0.549 30.317 29.762 0.009 0.000 1.365 152 H HN 0.476 nan 8.280 nan 0.000 0.594 153 L N 0.212 121.413 121.223 -0.036 0.000 2.492 153 L HA -0.016 4.324 4.340 0.001 0.000 0.223 153 L C 1.228 178.043 176.870 -0.092 0.000 1.132 153 L CA 0.033 54.844 54.840 -0.048 0.000 0.850 153 L CB -0.046 41.990 42.059 -0.039 0.000 0.966 153 L HN 0.135 nan 8.230 nan 0.000 0.454 154 N N 0.799 119.402 118.700 -0.163 0.000 2.475 154 N HA -0.083 4.657 4.740 0.001 0.000 0.267 154 N C 0.252 175.681 175.510 -0.135 0.000 1.169 154 N CA 0.056 52.991 53.050 -0.192 0.000 0.947 154 N CB 1.205 39.483 38.487 -0.348 0.000 1.061 154 N HN 0.046 nan 8.380 nan 0.000 0.466 155 D N 3.290 123.642 120.400 -0.081 0.000 2.116 155 D HA -0.208 4.433 4.640 0.001 0.000 0.193 155 D C 1.629 177.912 176.300 -0.028 0.000 0.998 155 D CA 1.277 55.253 54.000 -0.040 0.000 0.836 155 D CB 0.082 40.873 40.800 -0.016 0.000 0.951 155 D HN 0.660 nan 8.370 nan 0.000 0.449 156 R N 0.671 121.140 120.500 -0.052 0.000 2.081 156 R HA -0.099 4.242 4.340 0.001 0.000 0.235 156 R C 2.248 178.535 176.300 -0.022 0.000 1.131 156 R CA 0.890 56.979 56.100 -0.020 0.000 0.960 156 R CB -0.241 30.041 30.300 -0.030 0.000 0.856 156 R HN -0.005 nan 8.270 nan 0.000 0.436 157 V N 1.383 121.161 119.914 -0.226 0.000 2.287 157 V HA -0.286 3.835 4.120 0.001 0.000 0.248 157 V C 2.393 178.564 176.094 0.129 0.000 1.053 157 V CA 2.005 64.150 62.300 -0.259 0.000 1.027 157 V CB -0.527 30.920 31.823 -0.626 0.000 0.646 157 V HN 0.474 nan 8.190 nan 0.000 0.447 158 Q N -0.558 119.307 119.800 0.109 0.000 2.050 158 Q HA -0.253 4.087 4.340 0.001 0.000 0.202 158 Q C 2.496 178.631 176.000 0.224 0.000 0.980 158 Q CA 1.895 57.816 55.803 0.197 0.000 0.840 158 Q CB -0.273 28.465 28.738 0.000 0.000 0.898 158 Q HN 0.547 nan 8.270 nan 0.000 0.424 159 R N 0.993 121.583 120.500 0.150 0.000 2.075 159 R HA -0.153 4.188 4.340 0.001 0.000 0.232 159 R C 1.777 178.206 176.300 0.215 0.000 1.126 159 R CA 1.521 57.715 56.100 0.156 0.000 0.963 159 R CB 0.098 30.466 30.300 0.112 0.000 0.858 159 R HN 0.278 nan 8.270 nan 0.000 0.435 160 E N 0.264 120.618 120.200 0.257 0.000 2.107 160 E HA -0.133 4.218 4.350 0.001 0.000 0.191 160 E C 2.087 178.872 176.600 0.308 0.000 0.982 160 E CA 0.917 57.494 56.400 0.296 0.000 0.809 160 E CB 0.032 29.948 29.700 0.361 0.000 0.756 160 E HN 0.361 nan 8.360 nan 0.000 0.459 161 L N 0.804 122.226 121.223 0.331 0.000 2.093 161 L HA -0.164 4.177 4.340 0.001 0.000 0.208 161 L C 2.344 179.385 176.870 0.285 0.000 1.085 161 L CA 1.116 56.119 54.840 0.271 0.000 0.755 161 L CB -0.188 41.947 42.059 0.127 0.000 0.904 161 L HN 0.019 nan 8.230 nan 0.000 0.435 162 K N -0.028 120.568 120.400 0.325 0.000 2.057 162 K HA -0.229 4.091 4.320 0.001 0.000 0.207 162 K C 2.051 178.792 176.600 0.236 0.000 1.049 162 K CA 1.425 57.879 56.287 0.277 0.000 0.931 162 K CB -0.045 32.611 32.500 0.259 0.000 0.714 162 K HN 0.243 nan 8.250 nan 0.000 0.440 163 E N -0.209 120.147 120.200 0.259 0.000 2.077 163 E HA -0.240 4.111 4.350 0.001 0.000 0.193 163 E C 1.804 178.612 176.600 0.346 0.000 0.989 163 E CA 1.300 57.866 56.400 0.277 0.000 0.800 163 E CB -0.143 29.716 29.700 0.266 0.000 0.746 163 E HN 0.421 nan 8.360 nan 0.000 0.452 164 W N 1.336 122.704 121.300 0.113 0.000 2.355 164 W HA -0.159 4.502 4.660 0.002 0.000 0.309 164 W C 1.771 178.327 176.519 0.061 0.000 1.206 164 W CA 1.473 58.789 57.345 -0.048 0.000 1.284 164 W CB -0.485 28.762 29.460 -0.355 0.000 1.145 164 W HN 0.064 nan 8.180 nan 0.000 0.502 165 L N 0.208 121.317 121.223 -0.190 0.000 2.012 165 L HA -0.265 4.075 4.340 0.001 0.000 0.210 165 L C 2.603 179.488 176.870 0.025 0.000 1.073 165 L CA 1.445 56.024 54.840 -0.435 0.000 0.748 165 L CB -1.067 40.766 42.059 -0.377 0.000 0.891 165 L HN 0.044 nan 8.230 nan 0.000 0.431 166 L N -1.781 119.543 121.223 0.168 0.000 2.131 166 L HA -0.240 4.101 4.340 0.001 0.000 0.210 166 L C 2.387 179.395 176.870 0.230 0.000 1.092 166 L CA 1.275 56.250 54.840 0.225 0.000 0.759 166 L CB -0.516 41.671 42.059 0.214 0.000 0.903 166 L HN 0.441 nan 8.230 nan 0.000 0.435 167 W N 0.763 122.096 121.300 0.054 0.000 2.381 167 W HA -0.141 4.519 4.660 0.001 0.000 0.301 167 W C 2.188 178.731 176.519 0.040 0.000 1.205 167 W CA 1.066 58.462 57.345 0.085 0.000 1.285 167 W CB -0.123 29.464 29.460 0.211 0.000 1.133 167 W HN -0.060 nan 8.180 nan 0.000 0.521 168 L N 0.762 121.963 121.223 -0.037 0.000 2.127 168 L HA -0.250 4.090 4.340 0.001 0.000 0.211 168 L C 2.400 179.303 176.870 0.056 0.000 1.089 168 L CA 1.608 56.391 54.840 -0.097 0.000 0.757 168 L CB -0.724 41.261 42.059 -0.124 0.000 0.899 168 L HN -0.005 nan 8.230 nan 0.000 0.434 169 K N -0.337 120.128 120.400 0.109 0.000 2.021 169 K HA -0.096 4.224 4.320 0.001 0.000 0.205 169 K C 2.395 178.972 176.600 -0.039 0.000 1.047 169 K CA 1.571 57.898 56.287 0.068 0.000 0.943 169 K CB -0.191 32.358 32.500 0.083 0.000 0.725 169 K HN 0.303 nan 8.250 nan 0.000 0.439 170 S N 0.818 116.488 115.700 -0.050 0.000 2.387 170 S HA -0.167 4.304 4.470 0.001 0.000 0.226 170 S C 1.766 176.263 174.600 -0.172 0.000 1.026 170 S CA 1.773 59.931 58.200 -0.070 0.000 0.972 170 S CB -0.128 63.078 63.200 0.010 0.000 0.814 170 S HN 0.291 nan 8.310 nan 0.000 0.477 171 D N 0.428 120.592 120.400 -0.393 0.000 2.262 171 D HA 0.192 4.833 4.640 0.001 0.000 0.212 171 D C 1.826 177.866 176.300 -0.433 0.000 0.964 171 D CA 0.543 54.242 54.000 -0.502 0.000 0.875 171 D CB 0.017 40.167 40.800 -1.083 0.000 0.996 171 D HN 0.397 nan 8.370 nan 0.000 0.497 172 L N -1.316 119.631 121.223 -0.461 0.000 2.408 172 L HA 0.362 4.703 4.340 0.001 0.000 0.215 172 L C 1.613 178.260 176.870 -0.373 0.000 1.081 172 L CA 0.591 55.198 54.840 -0.388 0.000 0.840 172 L CB 0.405 42.252 42.059 -0.353 0.000 1.002 172 L HN 0.331 nan 8.230 nan 0.000 0.468 173 G N -0.353 108.303 108.800 -0.240 0.000 2.176 173 G HA2 -0.259 3.702 3.960 0.001 0.000 0.232 173 G HA3 -0.259 3.702 3.960 0.001 0.000 0.232 173 G C 0.122 174.968 174.900 -0.089 0.000 0.986 173 G CA -0.600 44.422 45.100 -0.131 0.000 0.643 173 G HN 0.062 nan 8.290 nan 0.000 0.522 174 F N 1.853 121.753 119.950 -0.083 0.000 2.602 174 F HA 0.277 4.804 4.527 0.001 0.000 0.367 174 F C 1.544 177.247 175.800 -0.161 0.000 1.126 174 F CA 0.844 58.791 58.000 -0.088 0.000 1.321 174 F CB 0.619 39.602 39.000 -0.029 0.000 1.094 174 F HN 0.088 nan 8.300 nan 0.000 0.594 175 D N 1.236 121.673 120.400 0.062 0.000 2.431 175 D HA 0.273 4.914 4.640 0.001 0.000 0.227 175 D C 0.445 176.533 176.300 -0.354 0.000 1.030 175 D CA 0.550 54.485 54.000 -0.109 0.000 0.897 175 D CB 0.556 41.356 40.800 -0.001 0.000 1.058 175 D HN 0.438 nan 8.370 nan 0.000 0.500 176 A N 0.066 122.647 122.820 -0.399 0.000 2.552 176 A HA 0.629 4.949 4.320 0.001 0.000 0.288 176 A C -1.969 175.301 177.584 -0.524 0.000 1.193 176 A CA -0.827 50.863 52.037 -0.577 0.000 0.713 176 A CB 1.029 19.916 19.000 -0.188 0.000 1.305 176 A HN 0.120 nan 8.150 nan 0.000 0.424 177 W N -0.196 121.071 121.300 -0.054 0.000 2.864 177 W HA 0.748 5.408 4.660 0.001 0.000 0.343 177 W C 0.264 176.698 176.519 -0.142 0.000 1.109 177 W CA -0.772 56.511 57.345 -0.104 0.000 1.192 177 W CB 1.438 30.852 29.460 -0.076 0.000 1.426 177 W HN 0.610 nan 8.180 nan 0.000 0.529 178 R N 2.978 123.541 120.500 0.106 0.000 2.388 178 R HA 0.394 4.735 4.340 0.001 0.000 0.314 178 R C -1.378 174.947 176.300 0.041 0.000 0.959 178 R CA -0.544 55.496 56.100 -0.099 0.000 0.851 178 R CB 0.748 30.801 30.300 -0.412 0.000 1.168 178 R HN 0.740 nan 8.270 nan 0.000 0.472 179 L N 4.444 125.693 121.223 0.042 0.000 2.295 179 L HA 0.339 4.679 4.340 0.001 0.000 0.288 179 L C 0.738 177.675 176.870 0.112 0.000 1.079 179 L CA -0.534 54.364 54.840 0.097 0.000 0.830 179 L CB 1.108 43.239 42.059 0.119 0.000 1.200 179 L HN 0.578 nan 8.230 nan 0.000 0.438 180 A N 3.698 126.635 122.820 0.196 0.000 2.440 180 A HA 0.240 4.561 4.320 0.001 0.000 0.251 180 A C 0.280 178.035 177.584 0.286 0.000 1.089 180 A CA -0.257 51.947 52.037 0.278 0.000 0.779 180 A CB -0.162 19.069 19.000 0.386 0.000 1.022 180 A HN 0.705 nan 8.150 nan 0.000 0.492 181 F N 1.271 121.269 119.950 0.080 0.000 2.866 181 F HA -0.311 4.217 4.527 0.002 0.000 0.254 181 F C 1.327 177.075 175.800 -0.087 0.000 1.009 181 F CA 0.390 58.410 58.000 0.033 0.000 0.907 181 F CB -1.169 37.884 39.000 0.088 0.000 0.859 181 F HN 0.823 nan 8.300 nan 0.000 0.842 182 A N 2.071 124.699 122.820 -0.319 0.000 2.125 182 A HA -0.149 4.171 4.320 0.001 0.000 0.219 182 A C 2.142 179.277 177.584 -0.748 0.000 1.156 182 A CA 1.322 52.971 52.037 -0.648 0.000 0.671 182 A CB -0.500 18.169 19.000 -0.551 0.000 0.794 182 A HN 0.729 nan 8.150 nan 0.000 0.459 183 R N -0.646 119.449 120.500 -0.675 0.000 2.323 183 R HA 0.079 4.420 4.340 0.001 0.000 0.198 183 R C 1.639 177.542 176.300 -0.661 0.000 0.988 183 R CA 0.841 56.620 56.100 -0.536 0.000 1.041 183 R CB -0.665 29.422 30.300 -0.354 0.000 0.926 183 R HN 0.260 nan 8.270 nan 0.000 0.476 184 G N 0.759 108.953 108.800 -1.011 0.000 2.511 184 G HA2 -0.086 3.875 3.960 0.001 0.000 0.217 184 G HA3 -0.086 3.875 3.960 0.001 0.000 0.217 184 G C -0.007 174.900 174.900 0.012 0.000 1.133 184 G CA 0.265 45.044 45.100 -0.534 0.000 0.792 184 G HN 0.479 nan 8.290 nan 0.000 0.539 185 Y N -0.901 119.366 120.300 -0.054 0.000 2.609 185 Y HA 0.692 5.243 4.550 0.001 0.000 0.342 185 Y C 0.129 176.067 175.900 0.064 0.000 1.058 185 Y CA -1.907 56.225 58.100 0.053 0.000 1.055 185 Y CB 0.528 39.032 38.460 0.074 0.000 1.292 185 Y HN 0.005 nan 8.280 nan 0.000 0.476 186 S N 0.753 116.583 115.700 0.217 0.000 2.593 186 S HA 0.240 4.711 4.470 0.001 0.000 0.269 186 S C -1.940 172.727 174.600 0.111 0.000 1.334 186 S CA -0.868 57.403 58.200 0.118 0.000 1.015 186 S CB 1.040 64.288 63.200 0.080 0.000 0.912 186 S HN 0.677 nan 8.310 nan 0.000 0.541 187 P HA -0.053 nan 4.420 nan 0.000 0.219 187 P C 0.879 178.063 177.300 -0.195 0.000 1.150 187 P CA 1.047 63.972 63.100 -0.291 0.000 0.814 187 P CB -0.001 31.320 31.700 -0.632 0.000 0.787 188 E N -0.641 119.498 120.200 -0.103 0.000 2.118 188 E HA -0.141 4.209 4.350 0.001 0.000 0.195 188 E C 2.161 178.727 176.600 -0.057 0.000 0.992 188 E CA 1.401 57.753 56.400 -0.081 0.000 0.804 188 E CB -0.715 28.956 29.700 -0.048 0.000 0.741 188 E HN 0.158 nan 8.360 nan 0.000 0.458 189 M N -0.351 119.261 119.600 0.019 0.000 2.156 189 M HA 0.054 4.535 4.480 0.001 0.000 0.264 189 M C 2.324 178.643 176.300 0.032 0.000 1.067 189 M CA 1.349 56.651 55.300 0.004 0.000 1.131 189 M CB -1.073 31.608 32.600 0.134 0.000 1.368 189 M HN 0.170 nan 8.290 nan 0.000 0.416 190 A N 0.438 123.412 122.820 0.257 0.000 1.940 190 A HA -0.228 4.093 4.320 0.001 0.000 0.219 190 A C 2.317 179.982 177.584 0.135 0.000 1.176 190 A CA 2.141 54.401 52.037 0.373 0.000 0.631 190 A CB -0.750 18.532 19.000 0.470 0.000 0.814 190 A HN 0.518 nan 8.150 nan 0.000 0.446 191 K N -0.286 120.095 120.400 -0.032 0.000 2.063 191 K HA -0.121 4.199 4.320 0.001 0.000 0.208 191 K C 1.813 178.372 176.600 -0.069 0.000 1.048 191 K CA 1.661 57.903 56.287 -0.075 0.000 0.928 191 K CB -0.320 32.105 32.500 -0.126 0.000 0.713 191 K HN 0.237 nan 8.250 nan 0.000 0.442 192 V N 0.735 120.551 119.914 -0.162 0.000 2.255 192 V HA -0.278 3.843 4.120 0.001 0.000 0.247 192 V C 2.096 178.061 176.094 -0.214 0.000 1.051 192 V CA 1.906 64.050 62.300 -0.260 0.000 1.018 192 V CB -0.673 30.851 31.823 -0.498 0.000 0.641 192 V HN 0.315 nan 8.190 nan 0.000 0.445 193 Y N -0.495 119.815 120.300 0.017 0.000 2.242 193 Y HA -0.089 4.462 4.550 0.001 0.000 0.291 193 Y C 2.216 178.176 175.900 0.101 0.000 1.137 193 Y CA 1.117 59.232 58.100 0.026 0.000 1.181 193 Y CB -0.675 37.756 38.460 -0.048 0.000 0.989 193 Y HN 0.173 nan 8.280 nan 0.000 0.527 194 I N -0.103 120.615 120.570 0.247 0.000 2.163 194 I HA -0.276 3.894 4.170 0.001 0.000 0.240 194 I C 1.799 178.017 176.117 0.168 0.000 1.081 194 I CA 1.589 63.037 61.300 0.246 0.000 1.353 194 I CB -0.327 37.784 38.000 0.186 0.000 1.054 194 I HN 0.097 nan 8.210 nan 0.000 0.407 195 D N 0.789 121.243 120.400 0.090 0.000 2.219 195 D HA -0.112 4.528 4.640 0.001 0.000 0.205 195 D C 2.117 178.462 176.300 0.075 0.000 0.970 195 D CA 1.354 55.389 54.000 0.058 0.000 0.851 195 D CB -0.436 40.373 40.800 0.016 0.000 0.943 195 D HN 0.409 nan 8.370 nan 0.000 0.488 196 G N -0.108 108.747 108.800 0.093 0.000 2.650 196 G HA2 -0.115 3.846 3.960 0.001 0.000 0.214 196 G HA3 -0.115 3.846 3.960 0.001 0.000 0.214 196 G C 1.408 176.403 174.900 0.157 0.000 1.136 196 G CA 1.262 46.426 45.100 0.106 0.000 0.789 196 G HN 0.411 nan 8.290 nan 0.000 0.536 197 T N -3.879 110.804 114.554 0.215 0.000 3.040 197 T HA 0.278 4.628 4.350 0.001 0.000 0.266 197 T C 1.036 175.854 174.700 0.196 0.000 1.005 197 T CA 0.762 63.025 62.100 0.271 0.000 0.906 197 T CB 0.102 69.255 68.868 0.476 0.000 1.082 197 T HN 0.125 nan 8.240 nan 0.000 0.531 198 S N 2.875 118.653 115.700 0.129 0.000 3.550 198 S HA -0.083 4.388 4.470 0.001 0.000 0.372 198 S C -2.047 172.530 174.600 -0.037 0.000 0.966 198 S CA 0.525 58.753 58.200 0.046 0.000 1.229 198 S CB -1.419 61.799 63.200 0.030 0.000 0.917 198 S HN 0.708 nan 8.310 nan 0.000 0.496 199 P HA 0.270 nan 4.420 nan 0.000 0.274 199 P C 1.038 178.218 177.300 -0.199 0.000 1.237 199 P CA -0.241 62.650 63.100 -0.348 0.000 0.793 199 P CB 0.898 32.213 31.700 -0.642 0.000 0.977 200 S N 1.474 117.055 115.700 -0.199 0.000 2.402 200 S HA -0.035 4.435 4.470 0.001 0.000 0.229 200 S C 0.887 175.429 174.600 -0.096 0.000 1.021 200 S CA 0.793 58.937 58.200 -0.094 0.000 0.974 200 S CB -0.995 62.191 63.200 -0.023 0.000 0.800 200 S HN 0.549 nan 8.310 nan 0.000 0.484 201 L N -3.345 117.791 121.223 -0.144 0.000 2.653 201 L HA 0.894 5.235 4.340 0.001 0.000 0.257 201 L C -1.215 175.579 176.870 -0.127 0.000 0.969 201 L CA -0.894 53.864 54.840 -0.137 0.000 0.869 201 L CB 1.421 43.368 42.059 -0.187 0.000 1.439 201 L HN 0.013 nan 8.230 nan 0.000 0.414 202 A N 1.808 124.594 122.820 -0.056 0.000 2.702 202 A HA 0.651 4.972 4.320 0.001 0.000 0.305 202 A C -0.965 176.595 177.584 -0.040 0.000 1.213 202 A CA -0.404 51.664 52.037 0.051 0.000 0.745 202 A CB 1.194 20.329 19.000 0.227 0.000 1.161 202 A HN 1.276 nan 8.150 nan 0.000 0.445 203 V N 3.433 123.224 119.914 -0.206 0.000 2.389 203 V HA 0.615 4.736 4.120 0.001 0.000 0.264 203 V C 0.586 176.421 176.094 -0.431 0.000 1.049 203 V CA 0.192 62.223 62.300 -0.448 0.000 0.932 203 V CB 0.593 31.925 31.823 -0.819 0.000 1.011 203 V HN 1.196 nan 8.190 nan 0.000 0.475 204 A N 5.579 128.136 122.820 -0.439 0.000 2.331 204 A HA 0.453 4.774 4.320 0.001 0.000 0.283 204 A C 0.282 177.702 177.584 -0.272 0.000 1.142 204 A CA -0.447 51.305 52.037 -0.475 0.000 0.812 204 A CB 0.470 18.776 19.000 -1.156 0.000 1.074 204 A HN 0.890 nan 8.150 nan 0.000 0.497 205 E N 2.825 123.002 120.200 -0.039 0.000 1.993 205 E HA 0.392 4.742 4.350 0.001 0.000 0.271 205 E C -1.422 175.174 176.600 -0.008 0.000 1.008 205 E CA -0.192 56.335 56.400 0.211 0.000 0.814 205 E CB 0.494 30.352 29.700 0.264 0.000 1.098 205 E HN 0.341 nan 8.360 nan 0.000 0.407 206 V N 6.363 126.242 119.914 -0.058 0.000 2.275 206 V HA 0.161 4.282 4.120 0.001 0.000 0.272 206 V C -0.651 175.392 176.094 -0.084 0.000 1.028 206 V CA -0.817 61.385 62.300 -0.164 0.000 0.810 206 V CB 0.398 32.039 31.823 -0.304 0.000 1.043 206 V HN 0.595 nan 8.190 nan 0.000 0.453 207 W N 5.380 126.452 121.300 -0.380 0.000 2.278 207 W HA 0.524 5.185 4.660 0.001 0.000 0.317 207 W C -0.405 175.913 176.519 -0.334 0.000 1.030 207 W CA -1.066 55.896 57.345 -0.638 0.000 1.334 207 W CB 0.842 29.823 29.460 -0.799 0.000 1.215 207 W HN 0.505 nan 8.180 nan 0.000 0.405 208 D N 3.374 123.821 120.400 0.079 0.000 2.299 208 D HA 0.172 4.812 4.640 0.001 0.000 0.243 208 D C -0.148 176.205 176.300 0.088 0.000 0.982 208 D CA -0.544 53.437 54.000 -0.032 0.000 0.924 208 D CB 1.496 42.214 40.800 -0.137 0.000 1.238 208 D HN 0.173 nan 8.370 nan 0.000 0.484 209 N N 1.141 119.830 118.700 -0.018 0.000 2.492 209 N HA 0.064 4.804 4.740 0.001 0.000 0.260 209 N C -0.098 175.527 175.510 0.191 0.000 1.215 209 N CA 0.225 53.271 53.050 -0.006 0.000 0.923 209 N CB 0.867 39.302 38.487 -0.086 0.000 1.092 209 N HN 0.405 nan 8.380 nan 0.000 0.448 210 M N 1.939 121.634 119.600 0.157 0.000 2.080 210 M HA 0.334 4.815 4.480 0.001 0.000 0.350 210 M C -0.237 176.119 176.300 0.094 0.000 1.173 210 M CA -0.622 54.789 55.300 0.184 0.000 1.052 210 M CB 0.685 33.356 32.600 0.118 0.000 1.577 210 M HN 0.562 nan 8.290 nan 0.000 0.455 211 A N 4.102 126.985 122.820 0.105 0.000 2.548 211 A HA 0.386 4.706 4.320 0.001 0.000 0.247 211 A C 0.285 177.902 177.584 0.055 0.000 1.067 211 A CA 0.344 52.422 52.037 0.068 0.000 0.757 211 A CB -0.461 18.584 19.000 0.076 0.000 0.996 211 A HN 0.865 nan 8.150 nan 0.000 0.504 212 T N 0.497 115.076 114.554 0.042 0.000 2.927 212 T HA 0.796 5.147 4.350 0.001 0.000 0.286 212 T C 0.438 175.165 174.700 0.045 0.000 1.040 212 T CA -0.160 61.966 62.100 0.044 0.000 1.010 212 T CB 1.682 70.569 68.868 0.032 0.000 1.177 212 T HN 1.114 nan 8.240 nan 0.000 0.546 213 G N -0.915 107.916 108.800 0.051 0.000 2.642 213 G HA2 0.515 4.475 3.960 0.001 0.000 0.291 213 G HA3 0.515 4.475 3.960 0.001 0.000 0.291 213 G C 1.080 176.002 174.900 0.036 0.000 1.345 213 G CA -0.466 44.663 45.100 0.049 0.000 1.043 213 G HN 1.022 nan 8.290 nan 0.000 0.528 214 G N -0.099 108.721 108.800 0.033 0.000 2.450 214 G HA2 -0.192 3.768 3.960 0.001 0.000 0.220 214 G HA3 -0.192 3.768 3.960 0.001 0.000 0.220 214 G C 1.180 176.095 174.900 0.024 0.000 1.130 214 G CA 1.613 46.727 45.100 0.025 0.000 0.760 214 G HN 0.666 nan 8.290 nan 0.000 0.557 215 D N -0.462 119.957 120.400 0.033 0.000 2.349 215 D HA 0.195 4.836 4.640 0.001 0.000 0.224 215 D C 1.760 178.079 176.300 0.031 0.000 1.029 215 D CA 0.743 54.763 54.000 0.032 0.000 0.879 215 D CB -0.575 40.250 40.800 0.041 0.000 0.906 215 D HN 0.506 nan 8.370 nan 0.000 0.528 216 G N 0.073 108.890 108.800 0.029 0.000 2.205 216 G HA2 -0.329 3.631 3.960 0.001 0.000 0.261 216 G HA3 -0.329 3.631 3.960 0.001 0.000 0.261 216 G C 0.241 175.163 174.900 0.036 0.000 0.980 216 G CA 0.358 45.474 45.100 0.025 0.000 0.632 216 G HN 0.496 nan 8.290 nan 0.000 0.533 217 K N 1.782 122.209 120.400 0.046 0.000 2.144 217 K HA 0.458 4.779 4.320 0.001 0.000 0.270 217 K C -2.064 174.570 176.600 0.057 0.000 1.005 217 K CA -1.677 54.639 56.287 0.049 0.000 0.932 217 K CB 1.242 33.775 32.500 0.055 0.000 1.021 217 K HN 0.087 nan 8.250 nan 0.000 0.462 218 P HA -0.050 nan 4.420 nan 0.000 0.269 218 P C -0.924 176.413 177.300 0.063 0.000 1.209 218 P CA -0.146 62.983 63.100 0.048 0.000 0.776 218 P CB 0.474 32.189 31.700 0.025 0.000 0.876 219 N N 1.094 119.837 118.700 0.073 0.000 2.482 219 N HA -0.049 4.692 4.740 0.001 0.000 0.260 219 N C 1.082 176.671 175.510 0.132 0.000 1.236 219 N CA -0.128 52.995 53.050 0.121 0.000 0.938 219 N CB -0.059 38.491 38.487 0.106 0.000 1.128 219 N HN 0.521 nan 8.380 nan 0.000 0.448 220 Y N 0.929 121.299 120.300 0.118 0.000 2.145 220 Y HA -0.175 4.376 4.550 0.001 0.000 0.286 220 Y C 0.611 176.551 175.900 0.067 0.000 1.145 220 Y CA 1.298 59.482 58.100 0.140 0.000 1.148 220 Y CB -0.005 38.618 38.460 0.273 0.000 0.981 220 Y HN 0.458 nan 8.280 nan 0.000 0.507 221 D N 1.086 121.501 120.400 0.025 0.000 2.344 221 D HA 0.032 4.673 4.640 0.001 0.000 0.253 221 D C -0.277 175.980 176.300 -0.072 0.000 1.255 221 D CA 0.136 54.091 54.000 -0.075 0.000 0.894 221 D CB 0.670 41.538 40.800 0.114 0.000 1.067 221 D HN 0.393 nan 8.370 nan 0.000 0.492 222 Q N 2.718 122.421 119.800 -0.161 0.000 2.175 222 Q HA 0.066 4.407 4.340 0.001 0.000 0.225 222 Q C 0.262 176.218 176.000 -0.073 0.000 0.837 222 Q CA -0.232 55.514 55.803 -0.095 0.000 1.032 222 Q CB 0.809 29.451 28.738 -0.159 0.000 1.137 222 Q HN 0.489 nan 8.270 nan 0.000 0.483 223 D N 1.133 121.493 120.400 -0.066 0.000 2.149 223 D HA -0.144 4.497 4.640 0.001 0.000 0.198 223 D C 1.671 178.050 176.300 0.131 0.000 0.990 223 D CA 1.421 55.407 54.000 -0.023 0.000 0.839 223 D CB 0.210 41.116 40.800 0.177 0.000 0.948 223 D HN 0.321 nan 8.370 nan 0.000 0.460 224 A N 0.097 123.002 122.820 0.141 0.000 1.930 224 A HA -0.216 4.104 4.320 0.001 0.000 0.217 224 A C 2.085 179.766 177.584 0.161 0.000 1.175 224 A CA 1.446 53.577 52.037 0.157 0.000 0.627 224 A CB -0.689 18.386 19.000 0.126 0.000 0.815 224 A HN 0.336 nan 8.150 nan 0.000 0.443 225 H N 1.017 120.126 119.070 0.064 0.000 2.299 225 H HA -0.123 4.434 4.556 0.001 0.000 0.302 225 H C 2.319 177.700 175.328 0.088 0.000 1.078 225 H CA 1.987 58.081 56.048 0.076 0.000 1.323 225 H CB -0.083 29.719 29.762 0.067 0.000 1.381 225 H HN 0.640 nan 8.280 nan 0.000 0.498 226 R N 0.367 120.991 120.500 0.207 0.000 2.148 226 R HA -0.099 4.242 4.340 0.001 0.000 0.227 226 R C 2.223 178.680 176.300 0.261 0.000 1.103 226 R CA 1.369 57.557 56.100 0.146 0.000 0.983 226 R CB -0.303 29.925 30.300 -0.120 0.000 0.874 226 R HN 0.210 nan 8.270 nan 0.000 0.451 227 Q N 1.775 121.766 119.800 0.319 0.000 2.119 227 Q HA -0.162 4.178 4.340 0.001 0.000 0.201 227 Q C 1.716 177.866 176.000 0.251 0.000 0.972 227 Q CA 1.966 58.008 55.803 0.399 0.000 0.847 227 Q CB -0.287 28.666 28.738 0.358 0.000 0.903 227 Q HN 0.451 nan 8.270 nan 0.000 0.433 228 N N -0.706 118.090 118.700 0.161 0.000 2.120 228 N HA -0.130 4.611 4.740 0.001 0.000 0.188 228 N C 1.407 177.006 175.510 0.148 0.000 1.024 228 N CA 1.463 54.577 53.050 0.107 0.000 0.852 228 N CB -0.163 38.326 38.487 0.003 0.000 1.003 228 N HN 0.355 nan 8.380 nan 0.000 0.424 229 L N -0.760 120.554 121.223 0.152 0.000 2.072 229 L HA -0.039 4.302 4.340 0.001 0.000 0.205 229 L C 2.183 179.223 176.870 0.284 0.000 1.079 229 L CA 0.517 55.469 54.840 0.187 0.000 0.752 229 L CB -0.359 41.800 42.059 0.166 0.000 0.906 229 L HN 0.054 nan 8.230 nan 0.000 0.436 230 V N 0.206 120.320 119.914 0.333 0.000 2.427 230 V HA -0.230 3.891 4.120 0.001 0.000 0.248 230 V C 2.198 178.511 176.094 0.365 0.000 1.051 230 V CA 1.528 64.084 62.300 0.427 0.000 1.048 230 V CB -0.645 31.490 31.823 0.520 0.000 0.666 230 V HN 0.479 nan 8.190 nan 0.000 0.456 231 N N -0.894 117.976 118.700 0.282 0.000 2.166 231 N HA -0.228 4.513 4.740 0.001 0.000 0.186 231 N C 1.435 177.063 175.510 0.195 0.000 1.019 231 N CA 1.713 54.887 53.050 0.206 0.000 0.856 231 N CB -0.456 38.127 38.487 0.160 0.000 0.993 231 N HN 0.716 nan 8.380 nan 0.000 0.426 232 W N 1.787 123.124 121.300 0.062 0.000 2.355 232 W HA -0.153 4.509 4.660 0.002 0.000 0.309 232 W C 1.992 178.517 176.519 0.009 0.000 1.206 232 W CA 1.187 58.542 57.345 0.018 0.000 1.284 232 W CB -0.342 29.113 29.460 -0.009 0.000 1.145 232 W HN -0.215 nan 8.180 nan 0.000 0.502 233 V N 0.938 121.022 119.914 0.284 0.000 2.332 233 V HA -0.338 3.783 4.120 0.001 0.000 0.248 233 V C 2.091 178.164 176.094 -0.036 0.000 1.055 233 V CA 2.354 64.675 62.300 0.036 0.000 1.038 233 V CB -1.057 30.683 31.823 -0.137 0.000 0.651 233 V HN 0.124 nan 8.190 nan 0.000 0.450 234 D N 0.214 120.708 120.400 0.157 0.000 2.104 234 D HA -0.166 4.475 4.640 0.001 0.000 0.194 234 D C 2.269 178.567 176.300 -0.004 0.000 0.994 234 D CA 1.355 55.459 54.000 0.172 0.000 0.830 234 D CB -0.208 40.703 40.800 0.185 0.000 0.959 234 D HN 0.450 nan 8.370 nan 0.000 0.452 235 K N 0.467 120.809 120.400 -0.095 0.000 2.147 235 K HA -0.087 4.233 4.320 0.001 0.000 0.205 235 K C 2.118 178.554 176.600 -0.273 0.000 1.049 235 K CA 0.933 57.115 56.287 -0.175 0.000 0.936 235 K CB -0.008 32.372 32.500 -0.200 0.000 0.722 235 K HN 0.175 nan 8.250 nan 0.000 0.446 236 V N -3.168 116.483 119.914 -0.438 0.000 3.217 236 V HA 0.215 4.335 4.120 0.001 0.000 0.264 236 V C 1.139 177.100 176.094 -0.221 0.000 1.135 236 V CA 1.203 63.239 62.300 -0.439 0.000 1.142 236 V CB -0.014 31.355 31.823 -0.757 0.000 0.754 236 V HN 0.416 nan 8.190 nan 0.000 0.484 237 G N -2.098 106.618 108.800 -0.140 0.000 2.425 237 G HA2 0.281 4.242 3.960 0.001 0.000 0.177 237 G HA3 0.281 4.242 3.960 0.001 0.000 0.177 237 G C 1.098 176.005 174.900 0.012 0.000 0.999 237 G CA 0.297 45.364 45.100 -0.056 0.000 0.723 237 G HN 1.713 nan 8.290 nan 0.000 0.491 238 G N 0.675 109.490 108.800 0.025 0.000 2.611 238 G HA2 0.066 4.026 3.960 0.001 0.000 0.301 238 G HA3 0.066 4.026 3.960 0.001 0.000 0.301 238 G C 1.598 176.582 174.900 0.139 0.000 1.233 238 G CA 2.507 47.720 45.100 0.188 0.000 0.993 238 G HN 1.855 nan 8.290 nan 0.000 0.553 239 A N -0.289 122.727 122.820 0.327 0.000 2.125 239 A HA 0.423 4.743 4.320 0.001 0.000 0.219 239 A C 2.594 180.240 177.584 0.104 0.000 1.156 239 A CA 2.569 54.751 52.037 0.242 0.000 0.671 239 A CB -0.572 18.594 19.000 0.277 0.000 0.794 239 A HN 2.204 nan 8.150 nan 0.000 0.459 240 A N -0.933 121.932 122.820 0.075 0.000 2.337 240 A HA 0.475 4.796 4.320 0.001 0.000 0.227 240 A C 0.969 178.560 177.584 0.012 0.000 1.259 240 A CA 0.671 52.730 52.037 0.037 0.000 0.870 240 A CB -0.324 18.695 19.000 0.031 0.000 0.927 240 A HN 0.450 nan 8.150 nan 0.000 0.497 241 S N -1.715 113.983 115.700 -0.003 0.000 2.600 241 S HA 0.604 5.075 4.470 0.001 0.000 0.300 241 S C 0.835 175.419 174.600 -0.028 0.000 1.087 241 S CA 0.103 58.289 58.200 -0.023 0.000 0.965 241 S CB 1.695 64.862 63.200 -0.056 0.000 1.089 241 S HN 0.696 nan 8.310 nan 0.000 0.496 242 A N 2.575 125.388 122.820 -0.012 0.000 2.208 242 A HA 0.395 4.715 4.320 0.001 0.000 0.209 242 A C 1.175 178.748 177.584 -0.018 0.000 1.161 242 A CA 0.501 52.526 52.037 -0.020 0.000 0.782 242 A CB -1.056 17.938 19.000 -0.011 0.000 0.816 242 A HN 1.024 nan 8.150 nan 0.000 0.477 243 G N 0.122 108.930 108.800 0.013 0.000 2.491 243 G HA2 0.470 4.431 3.960 0.001 0.000 0.242 243 G HA3 0.470 4.431 3.960 0.001 0.000 0.242 243 G C -0.187 174.729 174.900 0.026 0.000 1.266 243 G CA 0.347 45.507 45.100 0.099 0.000 0.844 243 G HN 0.696 nan 8.290 nan 0.000 0.571 244 M N -0.040 119.590 119.600 0.051 0.000 2.880 244 M HA 0.720 5.201 4.480 0.001 0.000 0.269 244 M C -1.027 175.168 176.300 -0.175 0.000 1.248 244 M CA -1.170 54.066 55.300 -0.106 0.000 0.821 244 M CB 2.022 34.495 32.600 -0.212 0.000 1.650 244 M HN 0.735 nan 8.290 nan 0.000 0.479 245 V N -1.601 118.182 119.914 -0.219 0.000 2.962 245 V HA 0.695 4.815 4.120 0.001 0.000 0.313 245 V C -1.088 174.875 176.094 -0.218 0.000 1.099 245 V CA -0.749 61.397 62.300 -0.257 0.000 0.971 245 V CB 1.926 33.678 31.823 -0.118 0.000 1.028 245 V HN 0.785 nan 8.190 nan 0.000 0.430 246 F N 1.518 121.413 119.950 -0.093 0.000 2.495 246 F HA 0.333 4.861 4.527 0.002 0.000 0.365 246 F C 1.059 176.887 175.800 0.047 0.000 1.090 246 F CA 0.129 58.070 58.000 -0.099 0.000 1.235 246 F CB 0.540 39.356 39.000 -0.307 0.000 1.119 246 F HN 0.703 nan 8.300 nan 0.000 0.562 247 D N 3.945 124.488 120.400 0.240 0.000 2.608 247 D HA 0.019 4.659 4.640 0.001 0.000 0.224 247 D C 0.951 177.281 176.300 0.051 0.000 1.123 247 D CA 0.219 54.302 54.000 0.139 0.000 1.030 247 D CB -0.506 40.320 40.800 0.043 0.000 1.093 247 D HN 0.351 nan 8.370 nan 0.000 0.497 248 F N 0.201 120.280 119.950 0.216 0.000 2.365 248 F HA -0.119 4.408 4.527 0.001 0.000 0.300 248 F C 2.424 178.230 175.800 0.009 0.000 1.090 248 F CA 0.793 58.878 58.000 0.143 0.000 1.408 248 F CB -0.061 39.110 39.000 0.286 0.000 1.060 248 F HN 0.203 nan 8.300 nan 0.000 0.534 249 T N -1.629 113.035 114.554 0.183 0.000 2.737 249 T HA -0.160 4.191 4.350 0.001 0.000 0.265 249 T C 2.053 176.624 174.700 -0.214 0.000 1.038 249 T CA 1.899 63.946 62.100 -0.089 0.000 1.144 249 T CB -0.594 68.290 68.868 0.027 0.000 0.866 249 T HN 0.188 nan 8.240 nan 0.000 0.434 250 T N 1.670 116.101 114.554 -0.205 0.000 2.821 250 T HA -0.074 4.277 4.350 0.001 0.000 0.267 250 T C 2.033 176.465 174.700 -0.448 0.000 1.046 250 T CA 1.330 63.258 62.100 -0.286 0.000 1.139 250 T CB -0.188 68.562 68.868 -0.196 0.000 0.871 250 T HN 0.278 nan 8.240 nan 0.000 0.454 251 K N 1.609 121.659 120.400 -0.583 0.000 2.002 251 K HA 0.004 4.324 4.320 0.001 0.000 0.209 251 K C 2.365 178.473 176.600 -0.819 0.000 1.048 251 K CA 1.954 57.738 56.287 -0.839 0.000 0.930 251 K CB -1.134 30.655 32.500 -1.185 0.000 0.714 251 K HN 0.268 nan 8.250 nan 0.000 0.438 252 G N 0.718 109.096 108.800 -0.704 0.000 2.418 252 G HA2 -0.162 3.799 3.960 0.001 0.000 0.217 252 G HA3 -0.162 3.799 3.960 0.001 0.000 0.217 252 G C 1.678 176.334 174.900 -0.407 0.000 1.158 252 G CA 1.048 45.782 45.100 -0.610 0.000 0.771 252 G HN 0.344 nan 8.290 nan 0.000 0.545 253 I N -0.160 120.183 120.570 -0.378 0.000 2.202 253 I HA -0.078 4.093 4.170 0.001 0.000 0.242 253 I C 2.537 178.386 176.117 -0.447 0.000 1.091 253 I CA 0.466 61.548 61.300 -0.365 0.000 1.368 253 I CB -0.168 37.621 38.000 -0.352 0.000 1.058 253 I HN 0.126 nan 8.210 nan 0.000 0.410 254 L N 1.099 122.022 121.223 -0.501 0.000 2.131 254 L HA -0.188 4.153 4.340 0.001 0.000 0.210 254 L C 2.058 178.578 176.870 -0.584 0.000 1.092 254 L CA 1.752 56.278 54.840 -0.523 0.000 0.759 254 L CB -0.883 40.894 42.059 -0.471 0.000 0.903 254 L HN 0.186 nan 8.230 nan 0.000 0.435 255 N N -0.188 118.121 118.700 -0.652 0.000 2.069 255 N HA -0.149 4.592 4.740 0.001 0.000 0.191 255 N C 1.773 176.928 175.510 -0.592 0.000 1.031 255 N CA 1.690 54.261 53.050 -0.799 0.000 0.852 255 N CB -0.331 37.719 38.487 -0.729 0.000 1.018 255 N HN 0.508 nan 8.380 nan 0.000 0.423 256 A N 0.278 122.836 122.820 -0.436 0.000 1.903 256 A HA 0.251 4.571 4.320 0.001 0.000 0.213 256 A C 2.285 179.640 177.584 -0.382 0.000 1.185 256 A CA 1.416 53.253 52.037 -0.333 0.000 0.628 256 A CB -0.832 18.017 19.000 -0.251 0.000 0.830 256 A HN 0.280 nan 8.150 nan 0.000 0.446 257 A N 0.346 122.897 122.820 -0.449 0.000 1.892 257 A HA -0.123 4.197 4.320 0.001 0.000 0.218 257 A C 2.237 179.595 177.584 -0.378 0.000 1.188 257 A CA 2.413 54.168 52.037 -0.470 0.000 0.631 257 A CB -1.427 17.268 19.000 -0.508 0.000 0.822 257 A HN 1.190 nan 8.150 nan 0.000 0.447 258 V N -2.417 117.275 119.914 -0.371 0.000 3.026 258 V HA -0.057 4.064 4.120 0.001 0.000 0.265 258 V C 0.596 176.573 176.094 -0.196 0.000 1.121 258 V CA 1.480 63.623 62.300 -0.261 0.000 1.142 258 V CB -0.794 30.874 31.823 -0.259 0.000 0.730 258 V HN 0.429 nan 8.190 nan 0.000 0.503 259 E N 1.913 121.982 120.200 -0.219 0.000 2.452 259 E HA 0.313 4.664 4.350 0.001 0.000 0.293 259 E C 1.482 178.029 176.600 -0.089 0.000 1.535 259 E CA 0.486 56.804 56.400 -0.137 0.000 1.816 259 E CB -0.327 29.292 29.700 -0.135 0.000 1.494 259 E HN 0.841 nan 8.360 nan 0.000 0.464 260 G N 1.861 110.618 108.800 -0.071 0.000 2.198 260 G HA2 -0.322 3.639 3.960 0.001 0.000 0.260 260 G HA3 -0.322 3.639 3.960 0.001 0.000 0.260 260 G C 0.237 175.128 174.900 -0.014 0.000 1.025 260 G CA 0.213 45.305 45.100 -0.013 0.000 0.769 260 G HN 0.428 nan 8.290 nan 0.000 0.507 261 E N -0.608 119.481 120.200 -0.185 0.000 4.044 261 E HA 0.318 4.669 4.350 0.001 0.000 0.216 261 E C 1.607 177.760 176.600 -0.746 0.000 1.104 261 E CA -0.487 55.610 56.400 -0.506 0.000 1.383 261 E CB 0.241 29.594 29.700 -0.579 0.000 1.195 261 E HN 0.412 nan 8.360 nan 0.000 0.442 262 L N 1.006 122.042 121.223 -0.311 0.000 2.633 262 L HA -0.047 4.294 4.340 0.001 0.000 0.235 262 L C 2.075 178.931 176.870 -0.023 0.000 1.163 262 L CA 0.537 55.271 54.840 -0.177 0.000 0.859 262 L CB -0.464 41.604 42.059 0.015 0.000 0.973 262 L HN 0.550 nan 8.230 nan 0.000 0.451 263 W N -0.076 121.300 121.300 0.127 0.000 2.525 263 W HA -0.071 4.589 4.660 0.001 0.000 0.259 263 W C 1.618 178.260 176.519 0.206 0.000 1.253 263 W CA -0.113 57.348 57.345 0.193 0.000 1.262 263 W CB -0.875 28.662 29.460 0.129 0.000 1.122 263 W HN 0.157 nan 8.180 nan 0.000 0.607 264 R N 1.071 121.415 120.500 -0.260 0.000 2.280 264 R HA 0.035 4.375 4.340 0.001 0.000 0.207 264 R C 1.767 178.014 176.300 -0.088 0.000 1.043 264 R CA 0.595 56.600 56.100 -0.159 0.000 1.006 264 R CB -0.366 29.598 30.300 -0.560 0.000 0.885 264 R HN 0.250 nan 8.270 nan 0.000 0.467 265 L N 1.057 122.234 121.223 -0.077 0.000 2.682 265 L HA 0.253 4.594 4.340 0.001 0.000 0.240 265 L C 0.307 177.236 176.870 0.097 0.000 1.178 265 L CA 0.190 54.968 54.840 -0.102 0.000 0.970 265 L CB -0.086 41.739 42.059 -0.390 0.000 1.179 265 L HN 0.147 nan 8.230 nan 0.000 0.435 266 I N -0.230 120.392 120.570 0.087 0.000 2.722 266 I HA 0.184 4.355 4.170 0.001 0.000 0.292 266 I C -1.358 174.806 176.117 0.079 0.000 1.267 266 I CA -0.809 60.520 61.300 0.049 0.000 1.036 266 I CB 2.262 40.183 38.000 -0.132 0.000 1.281 266 I HN 0.000 nan 8.210 nan 0.000 0.423 267 D N 6.891 127.315 120.400 0.040 0.000 2.432 267 D HA 0.419 5.060 4.640 0.001 0.000 0.258 267 D C -2.275 174.124 176.300 0.165 0.000 1.146 267 D CA -1.972 52.075 54.000 0.078 0.000 1.015 267 D CB 0.383 41.177 40.800 -0.011 0.000 1.107 267 D HN 0.201 nan 8.370 nan 0.000 0.529 268 P HA -0.082 nan 4.420 nan 0.000 0.225 268 P C 0.746 178.119 177.300 0.122 0.000 1.148 268 P CA 1.010 64.212 63.100 0.170 0.000 0.779 268 P CB 0.137 31.945 31.700 0.181 0.000 0.780 269 Q N -1.746 118.130 119.800 0.127 0.000 2.360 269 Q HA 0.234 4.575 4.340 0.001 0.000 0.202 269 Q C 1.376 177.431 176.000 0.093 0.000 0.915 269 Q CA 0.676 56.546 55.803 0.112 0.000 0.943 269 Q CB -0.273 28.551 28.738 0.143 0.000 1.064 269 Q HN 0.247 nan 8.270 nan 0.000 0.511 270 G N 1.302 110.149 108.800 0.079 0.000 2.136 270 G HA2 -0.274 3.687 3.960 0.001 0.000 0.242 270 G HA3 -0.274 3.687 3.960 0.001 0.000 0.242 270 G C 0.015 174.958 174.900 0.072 0.000 0.989 270 G CA 0.316 45.451 45.100 0.059 0.000 0.682 270 G HN 0.283 nan 8.290 nan 0.000 0.522 271 K N -0.122 120.331 120.400 0.088 0.000 2.211 271 K HA 0.796 5.117 4.320 0.001 0.000 0.237 271 K C 0.664 177.312 176.600 0.080 0.000 1.002 271 K CA -0.360 55.987 56.287 0.100 0.000 0.885 271 K CB 1.501 34.087 32.500 0.144 0.000 1.136 271 K HN 0.540 nan 8.250 nan 0.000 0.448 272 A N 2.171 125.047 122.820 0.093 0.000 2.498 272 A HA 0.126 4.447 4.320 0.001 0.000 0.239 272 A C -1.550 176.005 177.584 -0.049 0.000 1.068 272 A CA -0.843 51.245 52.037 0.086 0.000 0.766 272 A CB -0.257 18.822 19.000 0.132 0.000 1.003 272 A HN 0.539 nan 8.150 nan 0.000 0.497 273 P HA 0.025 nan 4.420 nan 0.000 0.236 273 P C 0.861 177.972 177.300 -0.314 0.000 1.177 273 P CA 1.209 64.156 63.100 -0.255 0.000 0.773 273 P CB 0.190 31.717 31.700 -0.289 0.000 0.878 274 G N -0.062 108.608 108.800 -0.217 0.000 2.583 274 G HA2 0.258 4.219 3.960 0.001 0.000 0.280 274 G HA3 0.258 4.219 3.960 0.001 0.000 0.280 274 G C 1.084 175.885 174.900 -0.164 0.000 1.376 274 G CA -0.372 44.617 45.100 -0.185 0.000 1.043 274 G HN -0.149 nan 8.290 nan 0.000 0.538 275 V N 0.656 120.548 119.914 -0.037 0.000 2.594 275 V HA -0.224 3.897 4.120 0.001 0.000 0.253 275 V C 2.763 178.927 176.094 0.117 0.000 1.069 275 V CA 2.229 64.574 62.300 0.074 0.000 1.082 275 V CB -0.768 31.139 31.823 0.141 0.000 0.680 275 V HN 0.687 nan 8.190 nan 0.000 0.469 276 M N 0.953 120.592 119.600 0.065 0.000 2.143 276 M HA -0.184 4.297 4.480 0.001 0.000 0.258 276 M C 1.863 178.234 176.300 0.118 0.000 1.071 276 M CA 2.467 57.820 55.300 0.088 0.000 1.088 276 M CB -0.500 32.137 32.600 0.062 0.000 1.360 276 M HN 0.395 nan 8.290 nan 0.000 0.404 277 G N -1.426 107.416 108.800 0.070 0.000 2.623 277 G HA2 -0.146 3.814 3.960 0.001 0.000 0.214 277 G HA3 -0.146 3.814 3.960 0.001 0.000 0.214 277 G C 0.731 175.818 174.900 0.312 0.000 1.138 277 G CA 0.090 45.257 45.100 0.112 0.000 0.794 277 G HN 0.540 nan 8.290 nan 0.000 0.535 278 W N -1.831 119.536 121.300 0.111 0.000 2.728 278 W HA 0.458 5.119 4.660 0.002 0.000 0.270 278 W C 0.167 176.777 176.519 0.151 0.000 1.150 278 W CA -0.856 56.552 57.345 0.104 0.000 1.518 278 W CB 0.056 29.586 29.460 0.116 0.000 1.069 278 W HN 0.098 nan 8.180 nan 0.000 0.590 279 W N 3.430 124.893 121.300 0.270 0.000 1.949 279 W HA 0.289 4.949 4.660 -0.001 0.000 0.299 279 W C -1.743 174.843 176.519 0.112 0.000 0.959 279 W CA -2.787 54.654 57.345 0.161 0.000 1.665 279 W CB 0.023 29.579 29.460 0.159 0.000 1.829 279 W HN -0.251 nan 8.180 nan 0.000 0.375 280 P HA -0.209 nan 4.420 nan 0.000 0.216 280 P C 1.397 178.777 177.300 0.133 0.000 1.150 280 P CA 2.485 65.702 63.100 0.194 0.000 0.843 280 P CB 0.090 31.880 31.700 0.150 0.000 0.787 281 A N -0.138 122.789 122.820 0.180 0.000 2.125 281 A HA -0.110 4.211 4.320 0.001 0.000 0.219 281 A C 1.877 179.414 177.584 -0.079 0.000 1.156 281 A CA 1.332 53.412 52.037 0.071 0.000 0.671 281 A CB -0.597 18.488 19.000 0.141 0.000 0.794 281 A HN 0.087 nan 8.150 nan 0.000 0.459 282 K N -0.675 119.625 120.400 -0.167 0.000 2.438 282 K HA 0.396 4.716 4.320 0.001 0.000 0.205 282 K C -0.189 176.314 176.600 -0.162 0.000 1.033 282 K CA 0.494 56.596 56.287 -0.309 0.000 1.089 282 K CB 0.546 32.603 32.500 -0.739 0.000 0.857 282 K HN 0.314 nan 8.250 nan 0.000 0.522 283 A N 1.281 124.062 122.820 -0.064 0.000 2.267 283 A HA 0.486 4.806 4.320 0.001 0.000 0.315 283 A C -0.276 177.284 177.584 -0.039 0.000 1.297 283 A CA -0.507 51.518 52.037 -0.020 0.000 0.865 283 A CB 0.786 19.816 19.000 0.050 0.000 1.165 283 A HN -0.040 nan 8.150 nan 0.000 0.513 284 V N 4.053 123.927 119.914 -0.068 0.000 2.334 284 V HA 0.341 4.462 4.120 0.001 0.000 0.267 284 V C 0.830 177.017 176.094 0.154 0.000 1.040 284 V CA -0.051 62.225 62.300 -0.040 0.000 0.866 284 V CB 0.724 32.387 31.823 -0.267 0.000 1.019 284 V HN 0.998 nan 8.190 nan 0.000 0.468 285 T N 2.756 117.383 114.554 0.122 0.000 2.899 285 T HA 0.818 5.169 4.350 0.001 0.000 0.284 285 T C -0.616 174.207 174.700 0.205 0.000 1.004 285 T CA -0.430 61.727 62.100 0.095 0.000 1.043 285 T CB 1.450 70.310 68.868 -0.015 0.000 1.013 285 T HN 0.695 nan 8.240 nan 0.000 0.518 286 F N -1.498 118.343 119.950 -0.182 0.000 2.744 286 F HA 0.612 5.139 4.527 0.001 0.000 0.311 286 F C -0.262 175.307 175.800 -0.385 0.000 1.144 286 F CA -1.481 56.380 58.000 -0.233 0.000 0.938 286 F CB 0.412 39.274 39.000 -0.230 0.000 1.292 286 F HN 0.277 nan 8.300 nan 0.000 0.444 287 V N -0.269 119.393 119.914 -0.421 0.000 2.685 287 V HA 0.236 4.356 4.120 0.001 0.000 0.244 287 V C -0.224 175.654 176.094 -0.360 0.000 1.054 287 V CA 1.417 63.298 62.300 -0.699 0.000 1.076 287 V CB -0.269 30.895 31.823 -1.099 0.000 0.725 287 V HN 0.821 nan 8.190 nan 0.000 0.467 288 D N -1.390 118.940 120.400 -0.116 0.000 2.694 288 D HA 0.324 4.965 4.640 0.001 0.000 0.260 288 D C -1.325 174.646 176.300 -0.549 0.000 1.250 288 D CA -0.303 53.571 54.000 -0.210 0.000 0.763 288 D CB 2.161 42.784 40.800 -0.294 0.000 1.311 288 D HN 0.376 nan 8.370 nan 0.000 0.420 289 N N -1.637 116.610 118.700 -0.755 0.000 3.343 289 N HA 0.173 4.914 4.740 0.001 0.000 0.330 289 N C 0.992 175.954 175.510 -0.913 0.000 1.560 289 N CA -0.435 52.043 53.050 -0.953 0.000 0.752 289 N CB 0.061 38.173 38.487 -0.625 0.000 1.863 289 N HN 0.401 nan 8.380 nan 0.000 0.636 290 H N -1.754 117.001 119.070 -0.526 0.000 2.521 290 H HA 0.062 4.619 4.556 0.001 0.000 0.286 290 H C -0.409 174.813 175.328 -0.176 0.000 1.034 290 H CA 1.188 57.128 56.048 -0.180 0.000 1.278 290 H CB -0.108 29.657 29.762 0.004 0.000 1.386 290 H HN 0.497 nan 8.280 nan 0.000 0.567 291 D N 0.960 120.929 120.400 -0.719 0.000 2.290 291 D HA -0.082 4.559 4.640 0.001 0.000 0.224 291 D C 2.374 178.588 176.300 -0.143 0.000 0.967 291 D CA 2.370 56.108 54.000 -0.438 0.000 0.893 291 D CB -0.350 40.278 40.800 -0.286 0.000 1.037 291 D HN 0.563 nan 8.370 nan 0.000 0.477 292 T N -1.398 113.091 114.554 -0.108 0.000 2.867 292 T HA 0.068 4.419 4.350 0.001 0.000 0.268 292 T C 1.326 176.038 174.700 0.021 0.000 1.057 292 T CA 1.213 63.360 62.100 0.079 0.000 1.136 292 T CB -0.097 68.827 68.868 0.094 0.000 0.874 292 T HN 0.112 nan 8.240 nan 0.000 0.466 293 G N -0.267 108.458 108.800 -0.125 0.000 3.286 293 G HA2 0.510 4.471 3.960 0.001 0.000 0.166 293 G HA3 0.510 4.471 3.960 0.001 0.000 0.166 293 G C 0.118 175.040 174.900 0.037 0.000 1.155 293 G CA 0.226 45.304 45.100 -0.037 0.000 0.871 293 G HN 0.560 nan 8.290 nan 0.000 0.637 294 S N -2.005 113.811 115.700 0.194 0.000 3.469 294 S HA -0.318 4.153 4.470 0.001 0.000 0.628 294 S C 1.834 176.582 174.600 0.247 0.000 2.687 294 S CA 3.192 61.589 58.200 0.328 0.000 3.829 294 S CB -1.641 61.789 63.200 0.383 0.000 0.258 294 S HN 1.993 nan 8.310 nan 0.000 1.222 295 T N -0.341 114.371 114.554 0.264 0.000 3.100 295 T HA 0.254 4.604 4.350 0.001 0.000 0.253 295 T C 1.532 176.305 174.700 0.122 0.000 1.118 295 T CA 1.119 63.354 62.100 0.225 0.000 1.058 295 T CB -0.128 68.921 68.868 0.303 0.000 0.953 295 T HN 0.566 nan 8.240 nan 0.000 0.515 296 Q N 1.015 120.806 119.800 -0.015 0.000 2.204 296 Q HA 0.389 4.730 4.340 0.001 0.000 0.198 296 Q C 1.501 177.476 176.000 -0.042 0.000 0.946 296 Q CA 0.413 56.124 55.803 -0.153 0.000 0.859 296 Q CB -0.183 28.291 28.738 -0.441 0.000 0.946 296 Q HN 0.652 nan 8.270 nan 0.000 0.474 297 A N 0.919 123.746 122.820 0.012 0.000 2.511 297 A HA -0.250 4.071 4.320 0.001 0.000 0.297 297 A C 0.948 178.583 177.584 0.084 0.000 1.476 297 A CA 0.803 52.883 52.037 0.072 0.000 0.757 297 A CB -1.875 17.184 19.000 0.099 0.000 1.072 297 A HN 0.440 nan 8.150 nan 0.000 0.413 298 M N -2.444 117.212 119.600 0.094 0.000 2.419 298 M HA 0.045 4.526 4.480 0.001 0.000 0.264 298 M C 0.863 177.329 176.300 0.277 0.000 1.082 298 M CA 1.293 56.670 55.300 0.128 0.000 1.119 298 M CB 0.199 32.882 32.600 0.137 0.000 1.398 298 M HN 0.747 nan 8.290 nan 0.000 0.453 299 W N 1.523 122.881 121.300 0.097 0.000 1.021 299 W HA 0.284 4.945 4.660 0.001 0.000 0.324 299 W C -2.976 173.574 176.519 0.051 0.000 0.932 299 W CA -2.444 54.958 57.345 0.094 0.000 1.145 299 W CB 0.326 29.906 29.460 0.200 0.000 1.215 299 W HN -0.177 nan 8.180 nan 0.000 0.463 300 P HA 0.050 nan 4.420 nan 0.000 0.268 300 P C -0.173 177.154 177.300 0.044 0.000 1.205 300 P CA 0.179 63.355 63.100 0.127 0.000 0.771 300 P CB 0.939 32.740 31.700 0.169 0.000 0.858 301 F N 4.663 124.557 119.950 -0.094 0.000 2.471 301 F HA 0.245 4.773 4.527 0.001 0.000 0.353 301 F C -1.634 174.132 175.800 -0.056 0.000 1.113 301 F CA -1.933 55.965 58.000 -0.170 0.000 1.262 301 F CB -0.088 38.771 39.000 -0.235 0.000 1.146 301 F HN 0.239 nan 8.300 nan 0.000 0.578 302 P HA -0.081 nan 4.420 nan 0.000 0.256 302 P C 0.412 177.815 177.300 0.172 0.000 1.173 302 P CA 0.627 63.673 63.100 -0.090 0.000 0.768 302 P CB 0.456 32.007 31.700 -0.248 0.000 0.758 303 S N 2.921 118.775 115.700 0.257 0.000 2.387 303 S HA -0.240 4.231 4.470 0.001 0.000 0.230 303 S C 1.357 176.218 174.600 0.435 0.000 1.035 303 S CA 1.728 60.196 58.200 0.447 0.000 1.014 303 S CB -0.747 62.684 63.200 0.386 0.000 0.836 303 S HN 0.533 nan 8.310 nan 0.000 0.466 304 D N 0.949 121.508 120.400 0.266 0.000 2.363 304 D HA 0.008 4.649 4.640 0.001 0.000 0.226 304 D C 1.045 177.473 176.300 0.213 0.000 1.020 304 D CA 0.462 54.601 54.000 0.232 0.000 0.892 304 D CB -0.266 40.622 40.800 0.146 0.000 0.900 304 D HN 0.557 nan 8.370 nan 0.000 0.531 305 K N 0.104 120.633 120.400 0.216 0.000 2.469 305 K HA 0.183 4.504 4.320 0.001 0.000 0.204 305 K C 1.425 178.144 176.600 0.199 0.000 1.047 305 K CA -0.115 56.283 56.287 0.185 0.000 1.072 305 K CB 1.491 34.065 32.500 0.125 0.000 0.863 305 K HN -0.116 nan 8.250 nan 0.000 0.530 306 V N 1.270 121.263 119.914 0.132 0.000 2.380 306 V HA -0.301 3.820 4.120 0.001 0.000 0.251 306 V C 2.189 178.008 176.094 -0.458 0.000 1.063 306 V CA 1.643 63.788 62.300 -0.257 0.000 1.055 306 V CB -0.333 31.281 31.823 -0.349 0.000 0.657 306 V HN 0.439 nan 8.190 nan 0.000 0.455 307 M N -0.848 118.493 119.600 -0.432 0.000 2.374 307 M HA -0.135 4.345 4.480 0.001 0.000 0.264 307 M C 2.165 178.209 176.300 -0.426 0.000 1.067 307 M CA 1.405 56.386 55.300 -0.531 0.000 1.103 307 M CB -1.043 31.211 32.600 -0.575 0.000 1.402 307 M HN 0.479 nan 8.290 nan 0.000 0.444 308 Q N -0.899 118.776 119.800 -0.209 0.000 2.172 308 Q HA -0.050 4.290 4.340 0.001 0.000 0.200 308 Q C 2.123 177.990 176.000 -0.222 0.000 0.964 308 Q CA 1.315 57.051 55.803 -0.113 0.000 0.855 308 Q CB -0.315 28.440 28.738 0.028 0.000 0.918 308 Q HN 0.633 nan 8.270 nan 0.000 0.444 309 G N -0.101 108.434 108.800 -0.442 0.000 2.418 309 G HA2 -0.250 3.710 3.960 0.001 0.000 0.217 309 G HA3 -0.250 3.710 3.960 0.001 0.000 0.217 309 G C 0.873 175.383 174.900 -0.651 0.000 1.158 309 G CA 0.647 45.279 45.100 -0.780 0.000 0.771 309 G HN 0.272 nan 8.290 nan 0.000 0.545 310 Y N 1.090 121.119 120.300 -0.451 0.000 2.263 310 Y HA 0.195 4.745 4.550 0.001 0.000 0.292 310 Y C 3.079 178.813 175.900 -0.276 0.000 1.130 310 Y CA 0.385 58.279 58.100 -0.342 0.000 1.179 310 Y CB -0.473 37.767 38.460 -0.367 0.000 0.998 310 Y HN 0.251 nan 8.280 nan 0.000 0.532 311 A N -0.700 121.983 122.820 -0.228 0.000 1.940 311 A HA -0.258 4.062 4.320 0.001 0.000 0.219 311 A C 2.044 179.627 177.584 -0.001 0.000 1.176 311 A CA 1.766 53.707 52.037 -0.160 0.000 0.631 311 A CB -1.220 17.666 19.000 -0.191 0.000 0.814 311 A HN 0.562 nan 8.150 nan 0.000 0.446 312 Y N 1.045 121.225 120.300 -0.200 0.000 2.084 312 Y HA -0.157 4.394 4.550 0.001 0.000 0.279 312 Y C 2.231 177.954 175.900 -0.295 0.000 1.119 312 Y CA 2.099 60.005 58.100 -0.323 0.000 1.101 312 Y CB -0.418 37.775 38.460 -0.445 0.000 0.989 312 Y HN 0.369 nan 8.280 nan 0.000 0.484 313 I N -1.199 119.294 120.570 -0.129 0.000 2.454 313 I HA -0.216 3.954 4.170 0.001 0.000 0.254 313 I C 1.741 177.832 176.117 -0.045 0.000 1.156 313 I CA 1.609 62.825 61.300 -0.140 0.000 1.433 313 I CB -0.641 37.304 38.000 -0.091 0.000 1.082 313 I HN 0.268 nan 8.210 nan 0.000 0.432 314 L N 1.315 122.547 121.223 0.015 0.000 2.313 314 L HA -0.050 4.290 4.340 0.001 0.000 0.214 314 L C 2.591 179.506 176.870 0.075 0.000 1.119 314 L CA 1.548 56.427 54.840 0.064 0.000 0.809 314 L CB -0.695 41.413 42.059 0.082 0.000 0.933 314 L HN 0.524 nan 8.230 nan 0.000 0.449 315 T N -5.459 109.152 114.554 0.095 0.000 3.014 315 T HA 0.071 4.422 4.350 0.001 0.000 0.250 315 T C 0.712 175.482 174.700 0.117 0.000 1.060 315 T CA -0.165 62.016 62.100 0.135 0.000 1.040 315 T CB -0.078 68.904 68.868 0.190 0.000 0.971 315 T HN 0.110 nan 8.240 nan 0.000 0.497 316 H N 2.421 121.407 119.070 -0.140 0.000 2.499 316 H HA 0.521 5.078 4.556 0.001 0.000 0.352 316 H C -2.217 173.049 175.328 -0.104 0.000 1.237 316 H CA -1.883 54.057 56.048 -0.180 0.000 1.343 316 H CB 0.474 29.975 29.762 -0.435 0.000 1.578 316 H HN 0.119 nan 8.280 nan 0.000 0.577 317 P HA 0.252 nan 4.420 nan 0.000 0.274 317 P C 0.113 177.434 177.300 0.035 0.000 1.260 317 P CA 0.111 63.225 63.100 0.024 0.000 0.793 317 P CB 0.463 32.178 31.700 0.025 0.000 1.048 318 G N -0.606 108.216 108.800 0.037 0.000 2.712 318 G HA2 -0.113 3.848 3.960 0.001 0.000 0.683 318 G HA3 -0.113 3.848 3.960 0.001 0.000 0.683 318 G C -1.060 173.842 174.900 0.005 0.000 1.320 318 G CA -0.670 44.446 45.100 0.027 0.000 0.847 318 G HN 0.492 nan 8.290 nan 0.000 0.553 319 I N 2.782 123.343 120.570 -0.014 0.000 2.330 319 I HA 0.325 4.496 4.170 0.001 0.000 0.286 319 I C -1.798 174.321 176.117 0.004 0.000 1.025 319 I CA -1.994 59.287 61.300 -0.032 0.000 1.197 319 I CB 1.989 39.938 38.000 -0.085 0.000 1.358 319 I HN 0.309 nan 8.210 nan 0.000 0.467 320 P HA 0.039 nan 4.420 nan 0.000 0.275 320 P C -0.844 176.524 177.300 0.114 0.000 1.227 320 P CA -0.328 62.813 63.100 0.069 0.000 0.781 320 P CB 1.577 33.317 31.700 0.066 0.000 0.906 321 C N 5.846 125.253 119.300 0.178 0.000 2.344 321 C HA 0.522 4.983 4.460 0.001 0.000 0.326 321 C C 0.125 175.264 174.990 0.248 0.000 1.201 321 C CA -0.825 58.330 59.018 0.228 0.000 1.410 321 C CB -1.336 26.584 27.740 0.300 0.000 2.070 321 C HN 0.477 nan 8.230 nan 0.000 0.445 322 I N 5.785 126.472 120.570 0.195 0.000 2.474 322 I HA 0.237 4.407 4.170 0.001 0.000 0.287 322 I C 0.028 176.074 176.117 -0.118 0.000 1.048 322 I CA -0.021 61.359 61.300 0.134 0.000 1.383 322 I CB 0.599 38.610 38.000 0.017 0.000 1.412 322 I HN 0.561 nan 8.210 nan 0.000 0.531 323 F N 6.864 126.718 119.950 -0.159 0.000 2.411 323 F HA 0.168 4.695 4.527 0.001 0.000 0.350 323 F C 0.795 176.350 175.800 -0.408 0.000 1.114 323 F CA -0.693 57.099 58.000 -0.347 0.000 1.135 323 F CB 0.485 39.282 39.000 -0.339 0.000 1.120 323 F HN 0.427 nan 8.300 nan 0.000 0.495 324 Y N 3.614 123.188 120.300 -1.210 0.000 2.003 324 Y HA -0.437 4.114 4.550 0.001 0.000 0.261 324 Y C 1.914 177.625 175.900 -0.314 0.000 1.211 324 Y CA 2.696 60.387 58.100 -0.681 0.000 1.098 324 Y CB -0.271 37.934 38.460 -0.426 0.000 0.925 324 Y HN 0.678 nan 8.280 nan 0.000 0.498 325 D N -1.337 118.773 120.400 -0.484 0.000 2.123 325 D HA -0.205 4.436 4.640 0.001 0.000 0.196 325 D C 1.964 178.335 176.300 0.119 0.000 0.992 325 D CA 2.197 56.199 54.000 0.004 0.000 0.833 325 D CB -0.721 40.171 40.800 0.152 0.000 0.954 325 D HN 0.661 nan 8.370 nan 0.000 0.455 326 H N -1.599 117.380 119.070 -0.152 0.000 2.421 326 H HA -0.077 4.480 4.556 0.001 0.000 0.298 326 H C 1.715 177.023 175.328 -0.032 0.000 1.087 326 H CA 0.595 56.531 56.048 -0.185 0.000 1.330 326 H CB 0.007 29.735 29.762 -0.056 0.000 1.388 326 H HN 0.095 nan 8.280 nan 0.000 0.526 327 F N -0.028 119.818 119.950 -0.173 0.000 2.187 327 F HA -0.074 4.454 4.527 0.002 0.000 0.295 327 F C 1.354 176.909 175.800 -0.409 0.000 1.091 327 F CA 1.045 58.844 58.000 -0.334 0.000 1.308 327 F CB -0.019 38.728 39.000 -0.423 0.000 1.030 327 F HN -0.033 nan 8.300 nan 0.000 0.487 328 F N -0.209 119.689 119.950 -0.087 0.000 2.437 328 F HA 0.153 4.681 4.527 0.001 0.000 0.288 328 F C 1.769 177.536 175.800 -0.055 0.000 1.085 328 F CA 0.831 58.730 58.000 -0.168 0.000 1.430 328 F CB -0.753 38.086 39.000 -0.269 0.000 1.120 328 F HN -0.082 nan 8.300 nan 0.000 0.556 329 N N -2.229 116.621 118.700 0.250 0.000 2.282 329 N HA -0.039 4.702 4.740 0.001 0.000 0.185 329 N C 0.691 176.300 175.510 0.165 0.000 1.099 329 N CA 0.058 53.245 53.050 0.227 0.000 0.878 329 N CB 0.010 38.670 38.487 0.289 0.000 0.993 329 N HN 0.137 nan 8.380 nan 0.000 0.481 330 W N 0.596 121.791 121.300 -0.175 0.000 3.278 330 W HA 0.357 5.019 4.660 0.002 0.000 0.308 330 W C 1.202 177.282 176.519 -0.732 0.000 1.253 330 W CA 0.039 57.107 57.345 -0.462 0.000 1.759 330 W CB 0.090 29.181 29.460 -0.614 0.000 1.093 330 W HN 0.027 nan 8.180 nan 0.000 0.648 331 G N -0.211 108.452 108.800 -0.229 0.000 2.160 331 G HA2 -0.322 3.638 3.960 0.001 0.000 0.244 331 G HA3 -0.322 3.638 3.960 0.001 0.000 0.244 331 G C 0.258 175.138 174.900 -0.033 0.000 1.022 331 G CA 0.261 45.264 45.100 -0.163 0.000 0.741 331 G HN 0.174 nan 8.290 nan 0.000 0.508 332 F N -0.034 119.919 119.950 0.005 0.000 2.682 332 F HA 0.336 4.864 4.527 0.001 0.000 0.308 332 F C 2.060 177.743 175.800 -0.196 0.000 1.093 332 F CA -0.165 57.801 58.000 -0.057 0.000 1.244 332 F CB 0.030 38.999 39.000 -0.052 0.000 1.052 332 F HN 0.290 nan 8.300 nan 0.000 0.573 333 K N 0.944 121.226 120.400 -0.198 0.000 2.052 333 K HA -0.242 4.078 4.320 0.001 0.000 0.215 333 K C 1.355 177.767 176.600 -0.314 0.000 1.053 333 K CA 2.387 58.308 56.287 -0.610 0.000 0.934 333 K CB -0.087 31.947 32.500 -0.775 0.000 0.717 333 K HN 0.051 nan 8.250 nan 0.000 0.450 334 D N 0.252 120.564 120.400 -0.147 0.000 2.144 334 D HA -0.139 4.501 4.640 0.001 0.000 0.200 334 D C 2.106 178.399 176.300 -0.012 0.000 0.978 334 D CA 1.159 55.122 54.000 -0.061 0.000 0.833 334 D CB -0.119 40.660 40.800 -0.035 0.000 0.961 334 D HN 0.418 nan 8.370 nan 0.000 0.470 335 Q N 0.001 119.810 119.800 0.014 0.000 2.079 335 Q HA -0.046 4.294 4.340 0.001 0.000 0.200 335 Q C 2.450 178.443 176.000 -0.012 0.000 0.974 335 Q CA 0.714 56.536 55.803 0.032 0.000 0.840 335 Q CB 0.089 28.867 28.738 0.067 0.000 0.898 335 Q HN 0.341 nan 8.270 nan 0.000 0.430 336 I N 0.596 121.145 120.570 -0.035 0.000 2.202 336 I HA -0.246 3.925 4.170 0.001 0.000 0.242 336 I C 2.448 178.602 176.117 0.061 0.000 1.091 336 I CA 0.892 62.166 61.300 -0.043 0.000 1.368 336 I CB -0.432 37.537 38.000 -0.051 0.000 1.058 336 I HN 0.152 nan 8.210 nan 0.000 0.410 337 A N 0.874 123.775 122.820 0.135 0.000 1.940 337 A HA -0.201 4.120 4.320 0.001 0.000 0.219 337 A C 2.540 180.164 177.584 0.067 0.000 1.176 337 A CA 1.958 54.075 52.037 0.134 0.000 0.631 337 A CB -0.836 18.247 19.000 0.140 0.000 0.814 337 A HN 0.447 nan 8.150 nan 0.000 0.446 338 A N -0.346 122.501 122.820 0.045 0.000 1.902 338 A HA -0.047 4.274 4.320 0.001 0.000 0.217 338 A C 2.164 179.777 177.584 0.048 0.000 1.181 338 A CA 1.524 53.583 52.037 0.037 0.000 0.623 338 A CB -0.567 18.451 19.000 0.029 0.000 0.818 338 A HN 0.484 nan 8.150 nan 0.000 0.443 339 L N -0.627 120.623 121.223 0.045 0.000 2.093 339 L HA -0.136 4.205 4.340 0.001 0.000 0.208 339 L C 2.477 179.387 176.870 0.067 0.000 1.085 339 L CA 0.908 55.780 54.840 0.052 0.000 0.755 339 L CB -0.470 41.598 42.059 0.015 0.000 0.904 339 L HN 0.243 nan 8.230 nan 0.000 0.435 340 V N 0.005 119.961 119.914 0.070 0.000 2.427 340 V HA -0.255 3.865 4.120 0.001 0.000 0.248 340 V C 2.749 178.891 176.094 0.080 0.000 1.051 340 V CA 1.658 64.019 62.300 0.101 0.000 1.048 340 V CB -0.887 30.999 31.823 0.106 0.000 0.666 340 V HN 0.465 nan 8.190 nan 0.000 0.456 341 A N 0.124 122.972 122.820 0.047 0.000 1.902 341 A HA -0.188 4.133 4.320 0.001 0.000 0.217 341 A C 2.195 179.791 177.584 0.021 0.000 1.181 341 A CA 1.942 53.988 52.037 0.015 0.000 0.623 341 A CB -0.546 18.463 19.000 0.015 0.000 0.818 341 A HN 0.500 nan 8.150 nan 0.000 0.443 342 I N -1.055 119.544 120.570 0.048 0.000 2.208 342 I HA -0.276 3.895 4.170 0.001 0.000 0.245 342 I C 2.744 178.902 176.117 0.069 0.000 1.097 342 I CA 1.768 63.106 61.300 0.063 0.000 1.363 342 I CB -0.337 37.714 38.000 0.086 0.000 1.051 342 I HN 0.401 nan 8.210 nan 0.000 0.413 343 R N 1.377 121.928 120.500 0.085 0.000 2.073 343 R HA -0.236 4.105 4.340 0.001 0.000 0.234 343 R C 2.369 178.724 176.300 0.091 0.000 1.134 343 R CA 1.882 58.046 56.100 0.107 0.000 0.952 343 R CB -0.154 30.236 30.300 0.150 0.000 0.850 343 R HN 0.218 nan 8.270 nan 0.000 0.433 344 K N 0.650 121.065 120.400 0.025 0.000 1.985 344 K HA -0.195 4.126 4.320 0.001 0.000 0.210 344 K C 2.272 178.823 176.600 -0.080 0.000 1.047 344 K CA 1.947 58.146 56.287 -0.148 0.000 0.932 344 K CB -0.184 32.069 32.500 -0.411 0.000 0.716 344 K HN 0.258 nan 8.250 nan 0.000 0.439 345 R N 0.005 120.476 120.500 -0.048 0.000 2.193 345 R HA -0.057 4.284 4.340 0.001 0.000 0.229 345 R C 1.071 177.373 176.300 0.003 0.000 1.110 345 R CA 1.500 57.586 56.100 -0.024 0.000 0.988 345 R CB -0.386 29.906 30.300 -0.012 0.000 0.871 345 R HN 0.191 nan 8.270 nan 0.000 0.458 346 N N 0.598 119.312 118.700 0.024 0.000 2.322 346 N HA 0.036 4.777 4.740 0.001 0.000 0.194 346 N C 0.345 175.880 175.510 0.041 0.000 1.126 346 N CA 0.856 53.930 53.050 0.040 0.000 0.845 346 N CB 1.003 39.528 38.487 0.064 0.000 0.976 346 N HN 0.557 nan 8.380 nan 0.000 0.475 347 G N 1.675 110.496 108.800 0.036 0.000 2.249 347 G HA2 -0.285 3.676 3.960 0.001 0.000 0.273 347 G HA3 -0.285 3.676 3.960 0.001 0.000 0.273 347 G C 0.127 175.066 174.900 0.066 0.000 1.036 347 G CA -0.036 45.092 45.100 0.047 0.000 0.824 347 G HN 0.342 nan 8.290 nan 0.000 0.504 348 I N 1.444 122.062 120.570 0.081 0.000 2.496 348 I HA 0.433 4.604 4.170 0.001 0.000 0.285 348 I C 1.224 177.398 176.117 0.094 0.000 1.080 348 I CA 0.738 62.085 61.300 0.077 0.000 1.404 348 I CB 1.006 39.050 38.000 0.074 0.000 1.403 348 I HN 0.387 nan 8.210 nan 0.000 0.539 349 T N 1.893 116.486 114.554 0.066 0.000 2.831 349 T HA 0.544 4.895 4.350 0.001 0.000 0.287 349 T C 0.876 175.599 174.700 0.038 0.000 1.070 349 T CA -0.232 61.902 62.100 0.056 0.000 1.010 349 T CB 1.533 70.434 68.868 0.055 0.000 1.264 349 T HN 0.498 nan 8.240 nan 0.000 0.532 350 A N 0.640 123.476 122.820 0.027 0.000 2.032 350 A HA 0.015 4.336 4.320 0.001 0.000 0.221 350 A C 2.082 179.695 177.584 0.049 0.000 1.165 350 A CA 2.185 54.239 52.037 0.028 0.000 0.645 350 A CB -1.538 17.469 19.000 0.013 0.000 0.807 350 A HN 1.232 nan 8.150 nan 0.000 0.453 351 T N -2.804 111.782 114.554 0.053 0.000 3.186 351 T HA 0.343 4.693 4.350 0.001 0.000 0.257 351 T C 0.439 175.166 174.700 0.046 0.000 1.029 351 T CA 0.248 62.385 62.100 0.062 0.000 0.916 351 T CB -0.229 68.682 68.868 0.070 0.000 1.041 351 T HN 0.119 nan 8.240 nan 0.000 0.562 352 S N 2.164 117.884 115.700 0.034 0.000 2.568 352 S HA 0.540 5.010 4.470 0.001 0.000 0.282 352 S C 0.777 175.381 174.600 0.008 0.000 1.338 352 S CA -0.550 57.661 58.200 0.020 0.000 1.045 352 S CB 0.336 63.542 63.200 0.011 0.000 0.873 352 S HN 0.800 nan 8.310 nan 0.000 0.516 353 A N 2.183 125.005 122.820 0.004 0.000 2.401 353 A HA 0.516 4.836 4.320 0.001 0.000 0.259 353 A C -0.456 177.106 177.584 -0.036 0.000 1.103 353 A CA -0.342 51.693 52.037 -0.003 0.000 0.789 353 A CB -0.010 18.992 19.000 0.004 0.000 1.035 353 A HN 0.643 nan 8.150 nan 0.000 0.491 354 L N 2.115 123.315 121.223 -0.038 0.000 2.333 354 L HA 0.606 4.947 4.340 0.001 0.000 0.280 354 L C -0.179 176.664 176.870 -0.044 0.000 1.004 354 L CA -0.217 54.575 54.840 -0.080 0.000 0.820 354 L CB 1.454 43.464 42.059 -0.082 0.000 1.247 354 L HN 0.674 nan 8.230 nan 0.000 0.416 355 K N 6.383 126.741 120.400 -0.069 0.000 2.559 355 K HA 0.490 4.811 4.320 0.001 0.000 0.249 355 K C -1.295 175.257 176.600 -0.079 0.000 0.958 355 K CA -0.506 55.751 56.287 -0.050 0.000 0.901 355 K CB 0.819 33.289 32.500 -0.049 0.000 1.124 355 K HN 0.706 nan 8.250 nan 0.000 0.437 356 I N 6.098 126.644 120.570 -0.040 0.000 2.416 356 I HA 0.024 4.195 4.170 0.001 0.000 0.288 356 I C 1.090 177.170 176.117 -0.060 0.000 1.051 356 I CA -0.228 61.026 61.300 -0.077 0.000 1.375 356 I CB 0.964 38.981 38.000 0.029 0.000 1.407 356 I HN 0.641 nan 8.210 nan 0.000 0.516 357 L N 5.939 127.072 121.223 -0.150 0.000 2.354 357 L HA 0.319 4.660 4.340 0.001 0.000 0.212 357 L C 0.506 177.304 176.870 -0.120 0.000 1.091 357 L CA 0.547 55.306 54.840 -0.136 0.000 0.828 357 L CB 0.146 42.081 42.059 -0.207 0.000 0.973 357 L HN 0.614 nan 8.230 nan 0.000 0.461 358 M N 0.124 119.646 119.600 -0.131 0.000 2.365 358 M HA 0.255 4.735 4.480 0.001 0.000 0.288 358 M C -1.740 174.550 176.300 -0.017 0.000 1.152 358 M CA -0.474 54.745 55.300 -0.135 0.000 0.948 358 M CB 1.838 34.361 32.600 -0.128 0.000 1.729 358 M HN 0.103 nan 8.290 nan 0.000 0.487 359 H N 1.880 120.993 119.070 0.070 0.000 2.695 359 H HA 0.448 5.005 4.556 0.001 0.000 0.222 359 H C -1.426 174.034 175.328 0.219 0.000 1.412 359 H CA -0.703 55.467 56.048 0.202 0.000 1.347 359 H CB 0.033 29.948 29.762 0.256 0.000 1.858 359 H HN 0.677 nan 8.280 nan 0.000 0.519 360 E N 0.323 120.623 120.200 0.166 0.000 2.254 360 E HA 0.270 4.621 4.350 0.001 0.000 0.261 360 E C 0.906 177.657 176.600 0.251 0.000 1.051 360 E CA -0.743 55.762 56.400 0.175 0.000 0.902 360 E CB 1.499 31.241 29.700 0.072 0.000 1.168 360 E HN 0.426 nan 8.360 nan 0.000 0.423 361 G N 1.604 110.588 108.800 0.307 0.000 2.513 361 G HA2 -0.290 3.671 3.960 0.001 0.000 0.219 361 G HA3 -0.290 3.671 3.960 0.001 0.000 0.219 361 G C 0.782 175.768 174.900 0.143 0.000 1.160 361 G CA 1.536 46.816 45.100 0.302 0.000 0.767 361 G HN 0.663 nan 8.290 nan 0.000 0.571 362 D N -0.375 120.098 120.400 0.122 0.000 2.463 362 D HA 0.515 5.155 4.640 0.001 0.000 0.224 362 D C 0.321 176.682 176.300 0.100 0.000 1.174 362 D CA 0.167 54.222 54.000 0.093 0.000 0.829 362 D CB 0.157 41.007 40.800 0.083 0.000 0.993 362 D HN 0.361 nan 8.370 nan 0.000 0.497 363 A N 0.386 123.279 122.820 0.121 0.000 2.513 363 A HA 0.445 4.766 4.320 0.001 0.000 0.285 363 A C -2.117 175.577 177.584 0.182 0.000 1.047 363 A CA -0.942 51.171 52.037 0.128 0.000 0.864 363 A CB 0.480 19.524 19.000 0.074 0.000 1.373 363 A HN 0.216 nan 8.150 nan 0.000 0.403 364 Y N 2.725 123.075 120.300 0.084 0.000 2.328 364 Y HA 0.660 5.211 4.550 0.001 0.000 0.336 364 Y C -1.182 174.788 175.900 0.118 0.000 0.960 364 Y CA -0.690 57.480 58.100 0.115 0.000 1.134 364 Y CB 1.711 40.244 38.460 0.122 0.000 1.166 364 Y HN 0.520 nan 8.280 nan 0.000 0.464 365 V N 5.801 125.514 119.914 -0.335 0.000 2.577 365 V HA 0.901 5.022 4.120 0.001 0.000 0.303 365 V C -0.638 175.170 176.094 -0.477 0.000 1.042 365 V CA -0.449 61.677 62.300 -0.290 0.000 0.872 365 V CB 1.145 32.833 31.823 -0.225 0.000 0.998 365 V HN 0.960 nan 8.190 nan 0.000 0.423 366 A N 3.575 126.189 122.820 -0.343 0.000 2.515 366 A HA 0.900 5.221 4.320 0.001 0.000 0.296 366 A C -0.981 176.476 177.584 -0.211 0.000 1.094 366 A CA -0.660 51.202 52.037 -0.292 0.000 0.718 366 A CB 2.009 20.866 19.000 -0.238 0.000 1.307 366 A HN 0.804 nan 8.150 nan 0.000 0.408 367 E N 0.761 120.835 120.200 -0.211 0.000 2.176 367 E HA 0.588 4.939 4.350 0.001 0.000 0.267 367 E C -1.698 174.820 176.600 -0.137 0.000 0.893 367 E CA -0.493 55.792 56.400 -0.191 0.000 0.761 367 E CB 1.044 30.616 29.700 -0.214 0.000 1.133 367 E HN 0.474 nan 8.360 nan 0.000 0.409 368 I N 4.248 124.763 120.570 -0.092 0.000 2.362 368 I HA 0.195 4.365 4.170 0.001 0.000 0.289 368 I C -0.165 175.952 176.117 0.000 0.000 0.994 368 I CA -0.308 60.947 61.300 -0.075 0.000 1.158 368 I CB 1.698 39.637 38.000 -0.102 0.000 1.315 368 I HN 0.601 nan 8.210 nan 0.000 0.451 369 D N 4.867 125.267 120.400 -0.000 0.000 2.955 369 D HA -0.215 4.425 4.640 0.001 0.000 0.226 369 D C 1.376 177.709 176.300 0.055 0.000 1.178 369 D CA 1.725 55.741 54.000 0.027 0.000 0.808 369 D CB -1.053 39.767 40.800 0.034 0.000 1.099 369 D HN 1.156 nan 8.370 nan 0.000 0.421 370 G N -0.479 108.361 108.800 0.067 0.000 2.187 370 G HA2 -0.433 3.527 3.960 0.001 0.000 0.261 370 G HA3 -0.433 3.527 3.960 0.001 0.000 0.261 370 G C 1.031 176.070 174.900 0.232 0.000 1.000 370 G CA 1.257 46.435 45.100 0.130 0.000 0.718 370 G HN 0.532 nan 8.290 nan 0.000 0.519 371 K N -1.659 118.872 120.400 0.218 0.000 2.436 371 K HA 0.445 4.765 4.320 0.001 0.000 0.198 371 K C 0.323 177.150 176.600 0.379 0.000 1.174 371 K CA 0.439 56.865 56.287 0.232 0.000 0.951 371 K CB 1.495 34.065 32.500 0.116 0.000 1.040 371 K HN 0.234 nan 8.250 nan 0.000 0.536 372 V N 1.721 121.817 119.914 0.304 0.000 2.709 372 V HA 0.355 4.476 4.120 0.001 0.000 0.308 372 V C -0.922 175.234 176.094 0.104 0.000 1.062 372 V CA -0.953 61.515 62.300 0.280 0.000 0.901 372 V CB 2.352 34.282 31.823 0.177 0.000 1.003 372 V HN -0.219 nan 8.190 nan 0.000 0.425 373 V N 4.546 124.510 119.914 0.083 0.000 2.555 373 V HA 0.695 4.816 4.120 0.001 0.000 0.302 373 V C -0.517 175.721 176.094 0.240 0.000 1.038 373 V CA -0.610 61.635 62.300 -0.091 0.000 0.887 373 V CB 2.060 33.560 31.823 -0.538 0.000 0.991 373 V HN 0.629 nan 8.190 nan 0.000 0.434 374 V N 4.928 124.958 119.914 0.194 0.000 2.876 374 V HA 0.773 4.894 4.120 0.001 0.000 0.312 374 V C -1.004 175.288 176.094 0.331 0.000 1.085 374 V CA -0.506 62.005 62.300 0.351 0.000 0.945 374 V CB 1.987 34.006 31.823 0.326 0.000 1.017 374 V HN 0.885 nan 8.190 nan 0.000 0.428 375 K N 6.504 127.166 120.400 0.437 0.000 2.464 375 K HA 0.630 4.951 4.320 0.001 0.000 0.253 375 K C -1.597 175.217 176.600 0.356 0.000 0.933 375 K CA -0.497 56.008 56.287 0.364 0.000 0.801 375 K CB 2.050 34.785 32.500 0.391 0.000 1.271 375 K HN 0.877 nan 8.250 nan 0.000 0.430 376 I N -1.150 119.616 120.570 0.326 0.000 2.865 376 I HA 0.888 5.059 4.170 0.001 0.000 0.302 376 I C -0.250 175.985 176.117 0.197 0.000 1.140 376 I CA -0.725 60.730 61.300 0.258 0.000 1.021 376 I CB 2.366 40.487 38.000 0.202 0.000 1.233 376 I HN 0.752 nan 8.210 nan 0.000 0.427 377 G N 2.499 111.389 108.800 0.149 0.000 2.334 377 G HA2 0.073 4.034 3.960 0.001 0.000 0.566 377 G HA3 0.073 4.034 3.960 0.001 0.000 0.566 377 G C 0.006 174.972 174.900 0.111 0.000 1.413 377 G CA -0.174 44.994 45.100 0.114 0.000 0.993 377 G HN 1.271 nan 8.290 nan 0.000 0.642 378 S N -0.650 115.107 115.700 0.094 0.000 2.489 378 S HA 0.042 4.513 4.470 0.001 0.000 0.228 378 S C 1.171 175.840 174.600 0.116 0.000 0.995 378 S CA 1.047 59.307 58.200 0.099 0.000 0.934 378 S CB 0.044 63.291 63.200 0.078 0.000 0.771 378 S HN 0.810 nan 8.310 nan 0.000 0.522 379 R N 0.231 120.794 120.500 0.106 0.000 2.370 379 R HA 0.097 4.438 4.340 0.001 0.000 0.309 379 R C 0.782 177.154 176.300 0.120 0.000 1.059 379 R CA -0.312 55.853 56.100 0.108 0.000 0.981 379 R CB 0.096 30.442 30.300 0.078 0.000 0.972 379 R HN 0.378 nan 8.270 nan 0.000 0.437 380 Y N 3.206 123.535 120.300 0.049 0.000 2.133 380 Y HA -0.124 4.427 4.550 0.001 0.000 0.287 380 Y C 0.361 176.297 175.900 0.060 0.000 1.134 380 Y CA 1.652 59.779 58.100 0.046 0.000 1.133 380 Y CB 0.081 38.558 38.460 0.028 0.000 0.987 380 Y HN 0.629 nan 8.280 nan 0.000 0.502 381 D N -0.126 120.235 120.400 -0.065 0.000 2.313 381 D HA 0.277 4.918 4.640 0.001 0.000 0.239 381 D C 0.083 176.346 176.300 -0.061 0.000 1.142 381 D CA 0.099 54.032 54.000 -0.111 0.000 0.847 381 D CB 1.062 41.883 40.800 0.036 0.000 1.082 381 D HN 0.105 nan 8.370 nan 0.000 0.480 382 V N 1.761 121.630 119.914 -0.075 0.000 3.166 382 V HA 0.442 4.563 4.120 0.001 0.000 0.332 382 V C 1.697 177.730 176.094 -0.102 0.000 1.434 382 V CA 0.171 62.428 62.300 -0.072 0.000 1.121 382 V CB 0.414 32.198 31.823 -0.065 0.000 1.062 382 V HN 0.483 nan 8.190 nan 0.000 0.489 383 G N 1.615 110.380 108.800 -0.058 0.000 2.469 383 G HA2 -0.247 3.714 3.960 0.001 0.000 0.219 383 G HA3 -0.247 3.714 3.960 0.001 0.000 0.219 383 G C 1.574 176.424 174.900 -0.084 0.000 1.150 383 G CA 1.415 46.487 45.100 -0.046 0.000 0.763 383 G HN 0.952 nan 8.290 nan 0.000 0.561 384 A N -0.431 122.346 122.820 -0.071 0.000 2.070 384 A HA 0.155 4.476 4.320 0.001 0.000 0.220 384 A C 2.369 179.887 177.584 -0.110 0.000 1.159 384 A CA 1.686 53.680 52.037 -0.072 0.000 0.656 384 A CB -0.308 18.660 19.000 -0.052 0.000 0.800 384 A HN 0.564 nan 8.150 nan 0.000 0.453 385 V N 0.045 119.865 119.914 -0.158 0.000 3.650 385 V HA 0.185 4.306 4.120 0.001 0.000 0.271 385 V C 0.034 175.947 176.094 -0.302 0.000 1.281 385 V CA -0.094 62.086 62.300 -0.201 0.000 1.120 385 V CB -0.303 31.404 31.823 -0.193 0.000 0.856 385 V HN 0.352 nan 8.190 nan 0.000 0.443 386 I N 2.892 123.240 120.570 -0.369 0.000 2.452 386 I HA 0.309 4.480 4.170 0.001 0.000 0.287 386 I C -1.810 174.124 176.117 -0.304 0.000 1.079 386 I CA -2.412 58.563 61.300 -0.541 0.000 1.387 386 I CB 0.138 37.731 38.000 -0.679 0.000 1.404 386 I HN 0.173 nan 8.210 nan 0.000 0.522 387 P HA 0.133 nan 4.420 nan 0.000 0.271 387 P C -0.333 177.048 177.300 0.135 0.000 1.233 387 P CA -0.323 62.751 63.100 -0.044 0.000 0.789 387 P CB 0.593 32.292 31.700 -0.003 0.000 0.951 388 A N 1.314 124.201 122.820 0.112 0.000 2.462 388 A HA 0.462 4.783 4.320 0.001 0.000 0.243 388 A C 1.422 179.079 177.584 0.122 0.000 1.076 388 A CA 0.707 52.803 52.037 0.097 0.000 0.773 388 A CB -1.104 17.924 19.000 0.048 0.000 1.010 388 A HN 0.851 nan 8.150 nan 0.000 0.493 389 G N 0.585 109.425 108.800 0.067 0.000 2.232 389 G HA2 -0.205 3.756 3.960 0.001 0.000 0.226 389 G HA3 -0.205 3.756 3.960 0.001 0.000 0.226 389 G C 0.034 174.861 174.900 -0.122 0.000 0.996 389 G CA 0.173 45.242 45.100 -0.052 0.000 0.626 389 G HN 0.659 nan 8.290 nan 0.000 0.509 390 F N 0.774 120.753 119.950 0.048 0.000 2.384 390 F HA 0.663 5.191 4.527 0.001 0.000 0.338 390 F C 0.607 176.559 175.800 0.254 0.000 1.103 390 F CA -0.556 57.521 58.000 0.127 0.000 1.157 390 F CB 1.969 41.001 39.000 0.052 0.000 1.167 390 F HN 0.033 nan 8.300 nan 0.000 0.529 391 V N 1.353 121.556 119.914 0.481 0.000 2.808 391 V HA 0.284 4.404 4.120 0.001 0.000 0.308 391 V C -0.366 175.869 176.094 0.235 0.000 1.099 391 V CA -1.208 61.307 62.300 0.357 0.000 0.920 391 V CB 2.019 33.936 31.823 0.156 0.000 1.014 391 V HN 0.766 nan 8.190 nan 0.000 0.425 392 T N 2.884 117.393 114.554 -0.075 0.000 2.946 392 T HA 0.169 4.520 4.350 0.001 0.000 0.312 392 T C 1.090 175.715 174.700 -0.124 0.000 1.066 392 T CA 0.777 62.624 62.100 -0.422 0.000 1.138 392 T CB 0.782 69.347 68.868 -0.506 0.000 1.014 392 T HN 1.084 nan 8.240 nan 0.000 0.544 393 S N 0.706 116.347 115.700 -0.099 0.000 2.930 393 S HA 0.568 5.039 4.470 0.001 0.000 0.253 393 S C 0.457 175.053 174.600 -0.008 0.000 1.083 393 S CA 0.018 58.215 58.200 -0.006 0.000 0.836 393 S CB 0.467 63.693 63.200 0.042 0.000 0.814 393 S HN 0.960 nan 8.310 nan 0.000 0.467 394 A N 1.324 124.135 122.820 -0.017 0.000 2.435 394 A HA 0.879 5.199 4.320 0.001 0.000 0.304 394 A C -0.874 176.678 177.584 -0.054 0.000 1.064 394 A CA -0.623 51.394 52.037 -0.033 0.000 0.727 394 A CB 1.053 20.093 19.000 0.066 0.000 1.284 394 A HN 0.955 nan 8.150 nan 0.000 0.415 395 H N -1.304 117.641 119.070 -0.208 0.000 3.003 395 H HA 0.844 5.400 4.556 0.001 0.000 0.327 395 H C -0.223 174.652 175.328 -0.754 0.000 1.353 395 H CA -0.349 55.366 56.048 -0.556 0.000 1.142 395 H CB 0.858 30.368 29.762 -0.420 0.000 1.864 395 H HN 1.520 nan 8.280 nan 0.000 0.529 396 G N -0.508 107.673 108.800 -1.033 0.000 2.500 396 G HA2 0.159 4.119 3.960 0.001 0.000 0.299 396 G HA3 0.159 4.119 3.960 0.001 0.000 0.299 396 G C -1.424 173.280 174.900 -0.327 0.000 1.242 396 G CA -1.230 43.514 45.100 -0.593 0.000 0.859 396 G HN 0.777 nan 8.290 nan 0.000 0.481 397 N N 1.702 120.398 118.700 -0.006 0.000 2.423 397 N HA 0.258 4.999 4.740 0.001 0.000 0.275 397 N C -0.830 174.776 175.510 0.159 0.000 1.283 397 N CA 0.212 53.321 53.050 0.098 0.000 0.932 397 N CB 0.217 38.792 38.487 0.147 0.000 1.185 397 N HN 0.444 nan 8.380 nan 0.000 0.483 398 D N 0.783 121.251 120.400 0.113 0.000 2.945 398 D HA -0.217 4.424 4.640 0.001 0.000 0.225 398 D C -1.102 175.328 176.300 0.217 0.000 1.158 398 D CA 1.286 55.376 54.000 0.149 0.000 0.805 398 D CB -1.530 39.358 40.800 0.148 0.000 1.098 398 D HN 0.661 nan 8.370 nan 0.000 0.426 399 Y N -2.329 118.019 120.300 0.081 0.000 2.581 399 Y HA 0.761 5.311 4.550 0.001 0.000 0.337 399 Y C -1.400 174.535 175.900 0.058 0.000 1.108 399 Y CA -0.808 57.341 58.100 0.082 0.000 1.033 399 Y CB 1.077 39.572 38.460 0.058 0.000 1.318 399 Y HN 0.144 nan 8.280 nan 0.000 0.459 400 A N 1.919 124.820 122.820 0.135 0.000 2.605 400 A HA 0.790 5.110 4.320 0.001 0.000 0.294 400 A C -2.300 175.289 177.584 0.009 0.000 1.062 400 A CA -0.650 51.309 52.037 -0.131 0.000 0.682 400 A CB 1.465 20.173 19.000 -0.486 0.000 1.278 400 A HN 1.089 nan 8.150 nan 0.000 0.410 401 V N 1.065 120.910 119.914 -0.115 0.000 2.789 401 V HA 0.639 4.760 4.120 0.001 0.000 0.311 401 V C -0.904 175.206 176.094 0.027 0.000 1.073 401 V CA -0.518 61.865 62.300 0.140 0.000 0.921 401 V CB 1.917 33.855 31.823 0.191 0.000 1.009 401 V HN 0.852 nan 8.190 nan 0.000 0.426 402 W N 1.576 122.957 121.300 0.136 0.000 2.761 402 W HA 0.686 5.347 4.660 0.001 0.000 0.340 402 W C -0.311 176.407 176.519 0.331 0.000 1.072 402 W CA -0.563 56.910 57.345 0.212 0.000 1.215 402 W CB 2.416 32.011 29.460 0.224 0.000 1.420 402 W HN 0.545 nan 8.180 nan 0.000 0.519 403 E N 0.670 121.180 120.200 0.517 0.000 2.369 403 E HA 0.475 4.826 4.350 0.001 0.000 0.270 403 E C 0.084 176.711 176.600 0.044 0.000 0.909 403 E CA -0.667 55.925 56.400 0.319 0.000 0.775 403 E CB 1.888 31.686 29.700 0.164 0.000 1.270 403 E HN 0.340 nan 8.360 nan 0.000 0.445 404 K N 0.000 120.250 120.400 -0.250 0.000 2.780 404 K HA 0.000 4.321 4.320 0.001 0.000 0.191 404 K CA 0.000 55.985 56.287 -0.503 0.000 0.838 404 K CB 0.000 32.171 32.500 -0.548 0.000 1.064 404 K HN 0.000 nan 8.250 nan 0.000 0.543