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 1xev_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDFG KAVQQPDGLA VLGIFLKVGS DATA SEQUENCE AKPGLQKVVD VLDSIKTKGK SADFTNFDPR GLLPESLDYW TYPGSLTTPP DATA SEQUENCE LLECVTWIVL KEPISVSSEQ VLKFRKLNFN GEGEPEELMV DNWRPAQPLK DATA SEQUENCE NRQIKASFK 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.231 175.328 -0.162 0.000 0.993 3 H CA 0.000 55.934 56.048 -0.190 0.000 1.023 3 H CB 0.000 29.679 29.762 -0.138 0.000 1.292 4 H N 0.073 119.056 119.070 -0.145 0.000 2.654 4 H HA -0.003 4.544 4.556 -0.015 0.000 0.376 4 H C 0.793 175.990 175.328 -0.217 0.000 1.503 4 H CA 0.747 56.700 56.048 -0.157 0.000 1.464 4 H CB 0.269 29.872 29.762 -0.264 0.000 1.565 4 H HN 0.521 nan 8.280 nan 0.000 0.614 5 W N -0.146 121.169 121.300 0.025 0.000 2.150 5 W HA 0.481 5.132 4.660 -0.015 0.000 0.341 5 W C -0.092 176.352 176.519 -0.126 0.000 1.276 5 W CA -0.285 57.029 57.345 -0.051 0.000 1.238 5 W CB -0.134 29.191 29.460 -0.225 0.000 1.128 5 W HN 0.630 nan 8.180 nan 0.000 0.581 6 G N 0.989 109.863 108.800 0.122 0.000 2.604 6 G HA2 0.367 4.318 3.960 -0.015 0.000 0.242 6 G HA3 0.367 4.318 3.960 -0.015 0.000 0.242 6 G C -1.834 172.937 174.900 -0.215 0.000 1.208 6 G CA -0.693 44.276 45.100 -0.217 0.000 0.912 6 G HN 0.438 nan 8.290 nan 0.000 0.502 7 Y N 0.882 121.133 120.300 -0.081 0.000 2.707 7 Y HA 0.469 5.012 4.550 -0.012 0.000 0.249 7 Y C 1.481 177.308 175.900 -0.122 0.000 1.166 7 Y CA -0.212 57.841 58.100 -0.078 0.000 1.184 7 Y CB 0.989 39.398 38.460 -0.085 0.000 1.240 7 Y HN 0.671 nan 8.280 nan 0.000 0.547 8 G N 0.225 109.009 108.800 -0.027 0.000 2.535 8 G HA2 0.094 4.045 3.960 -0.015 0.000 0.282 8 G HA3 0.094 4.045 3.960 -0.015 0.000 0.282 8 G C 0.802 175.685 174.900 -0.029 0.000 1.350 8 G CA -0.437 44.654 45.100 -0.015 0.000 1.039 8 G HN 0.211 nan 8.290 nan 0.000 0.509 9 K N -1.510 118.871 120.400 -0.031 0.000 2.296 9 K HA 0.002 4.313 4.320 -0.015 0.000 0.200 9 K C 1.372 177.815 176.600 -0.262 0.000 1.048 9 K CA 0.813 57.022 56.287 -0.131 0.000 0.966 9 K CB -0.002 32.395 32.500 -0.172 0.000 0.754 9 K HN 0.611 nan 8.250 nan 0.000 0.466 10 H N -0.909 118.131 119.070 -0.050 0.000 2.755 10 H HA 0.113 4.660 4.556 -0.015 0.000 0.273 10 H C 0.033 175.085 175.328 -0.460 0.000 1.055 10 H CA 0.143 56.079 56.048 -0.186 0.000 1.191 10 H CB 0.594 30.350 29.762 -0.011 0.000 1.536 10 H HN 0.294 nan 8.280 nan 0.000 0.529 11 N N -0.723 117.841 118.700 -0.226 0.000 2.110 11 N HA 0.088 4.819 4.740 -0.015 0.000 0.230 11 N C 0.620 176.171 175.510 0.068 0.000 1.353 11 N CA 0.190 53.130 53.050 -0.183 0.000 0.807 11 N CB -0.034 38.246 38.487 -0.345 0.000 1.244 11 N HN 0.149 nan 8.380 nan 0.000 0.504 12 G N 1.538 110.348 108.800 0.017 0.000 2.553 12 G HA2 0.327 4.278 3.960 -0.015 0.000 0.278 12 G HA3 0.327 4.278 3.960 -0.015 0.000 0.278 12 G C -1.456 173.057 174.900 -0.644 0.000 1.349 12 G CA -1.080 43.920 45.100 -0.167 0.000 1.037 12 G HN -0.095 nan 8.290 nan 0.000 0.508 13 P HA -0.169 nan 4.420 nan 0.000 0.219 13 P C 1.472 178.340 177.300 -0.719 0.000 1.153 13 P CA 1.330 63.545 63.100 -1.475 0.000 0.865 13 P CB 0.238 31.404 31.700 -0.890 0.000 0.788 14 E N -2.340 117.623 120.200 -0.395 0.000 2.427 14 E HA -0.095 4.246 4.350 -0.015 0.000 0.196 14 E C 1.595 178.107 176.600 -0.147 0.000 1.028 14 E CA 0.793 57.056 56.400 -0.227 0.000 0.864 14 E CB -0.610 28.943 29.700 -0.245 0.000 0.813 14 E HN 0.547 nan 8.360 nan 0.000 0.514 15 H N -1.948 117.096 119.070 -0.044 0.000 2.654 15 H HA 0.018 4.565 4.556 -0.015 0.000 0.264 15 H C 1.119 176.534 175.328 0.145 0.000 0.954 15 H CA -0.001 56.078 56.048 0.053 0.000 1.199 15 H CB 0.194 30.009 29.762 0.088 0.000 1.446 15 H HN 0.197 nan 8.280 nan 0.000 0.516 16 W N 2.005 123.388 121.300 0.138 0.000 2.341 16 W HA -0.166 4.484 4.660 -0.017 0.000 0.283 16 W C 2.379 178.978 176.519 0.133 0.000 1.215 16 W CA 1.442 58.868 57.345 0.135 0.000 1.211 16 W CB -1.191 28.308 29.460 0.064 0.000 1.131 16 W HN 0.590 nan 8.180 nan 0.000 0.552 17 H N -0.964 118.280 119.070 0.291 0.000 2.456 17 H HA -0.010 4.537 4.556 -0.015 0.000 0.296 17 H C 1.864 177.265 175.328 0.122 0.000 1.079 17 H CA 1.800 57.958 56.048 0.182 0.000 1.322 17 H CB -0.681 29.141 29.762 0.101 0.000 1.388 17 H HN 0.015 nan 8.280 nan 0.000 0.538 18 K N 0.076 120.211 120.400 -0.441 0.000 2.057 18 K HA -0.128 4.184 4.320 -0.015 0.000 0.207 18 K C 1.365 177.875 176.600 -0.149 0.000 1.049 18 K CA 1.587 57.715 56.287 -0.265 0.000 0.931 18 K CB 0.085 32.438 32.500 -0.245 0.000 0.714 18 K HN 0.407 nan 8.250 nan 0.000 0.440 19 D N -0.850 119.434 120.400 -0.192 0.000 2.301 19 D HA 0.022 4.653 4.640 -0.015 0.000 0.206 19 D C -0.313 175.535 176.300 -0.753 0.000 0.979 19 D CA 0.740 54.446 54.000 -0.491 0.000 0.874 19 D CB 0.453 40.846 40.800 -0.679 0.000 0.968 19 D HN 0.010 nan 8.370 nan 0.000 0.510 20 F N 0.065 120.009 119.950 -0.010 0.000 2.564 20 F HA 0.313 4.832 4.527 -0.014 0.000 0.361 20 F C -1.812 174.012 175.800 0.039 0.000 1.161 20 F CA -2.088 55.900 58.000 -0.020 0.000 1.198 20 F CB 1.830 40.772 39.000 -0.097 0.000 1.424 20 F HN -0.238 nan 8.300 nan 0.000 0.517 21 P HA -0.208 nan 4.420 nan 0.000 0.218 21 P C 1.975 179.357 177.300 0.136 0.000 1.146 21 P CA 1.303 64.486 63.100 0.139 0.000 0.813 21 P CB 0.359 32.108 31.700 0.083 0.000 0.778 22 I N -1.274 119.377 120.570 0.134 0.000 3.083 22 I HA -0.177 3.984 4.170 -0.015 0.000 0.273 22 I C 1.762 177.942 176.117 0.105 0.000 1.297 22 I CA 0.448 61.807 61.300 0.099 0.000 1.452 22 I CB -0.165 37.880 38.000 0.075 0.000 1.078 22 I HN -0.094 nan 8.210 nan 0.000 0.484 23 A N 0.474 123.386 122.820 0.153 0.000 2.024 23 A HA -0.195 4.117 4.320 -0.015 0.000 0.220 23 A C 1.840 179.491 177.584 0.112 0.000 1.164 23 A CA 1.345 53.481 52.037 0.165 0.000 0.643 23 A CB -0.289 18.872 19.000 0.268 0.000 0.806 23 A HN 0.457 nan 8.150 nan 0.000 0.451 24 K N 0.021 120.473 120.400 0.086 0.000 2.814 24 K HA 0.276 4.588 4.320 -0.015 0.000 0.213 24 K C 0.725 177.347 176.600 0.036 0.000 1.113 24 K CA 0.042 56.351 56.287 0.037 0.000 1.145 24 K CB 0.612 33.112 32.500 0.000 0.000 0.948 24 K HN 0.378 nan 8.250 nan 0.000 0.464 25 G N 0.601 109.431 108.800 0.050 0.000 2.535 25 G HA2 0.019 3.971 3.960 -0.015 0.000 0.282 25 G HA3 0.019 3.971 3.960 -0.015 0.000 0.282 25 G C 0.551 175.477 174.900 0.044 0.000 1.350 25 G CA -0.345 44.783 45.100 0.046 0.000 1.039 25 G HN 0.101 nan 8.290 nan 0.000 0.509 26 E N -0.518 119.710 120.200 0.047 0.000 2.385 26 E HA -0.018 4.324 4.350 -0.015 0.000 0.194 26 E C 1.100 177.741 176.600 0.069 0.000 1.013 26 E CA 0.405 56.834 56.400 0.049 0.000 0.866 26 E CB 0.278 30.004 29.700 0.044 0.000 0.832 26 E HN 0.626 nan 8.360 nan 0.000 0.500 27 R N 0.682 121.233 120.500 0.085 0.000 2.674 27 R HA 0.286 4.617 4.340 -0.015 0.000 0.270 27 R C -0.143 176.245 176.300 0.146 0.000 1.492 27 R CA -0.391 55.784 56.100 0.125 0.000 1.624 27 R CB 0.425 30.801 30.300 0.128 0.000 1.307 27 R HN -0.223 nan 8.270 nan 0.000 0.683 28 Q N 0.840 120.715 119.800 0.125 0.000 2.221 28 Q HA 0.448 4.780 4.340 -0.015 0.000 0.242 28 Q C -0.449 175.634 176.000 0.139 0.000 0.940 28 Q CA -0.344 55.533 55.803 0.124 0.000 0.896 28 Q CB 2.221 31.010 28.738 0.085 0.000 1.226 28 Q HN 0.374 nan 8.270 nan 0.000 0.463 29 S N 1.747 117.525 115.700 0.130 0.000 2.568 29 S HA 0.658 5.119 4.470 -0.015 0.000 0.293 29 S C -2.305 172.275 174.600 -0.033 0.000 1.089 29 S CA -1.059 57.163 58.200 0.038 0.000 0.945 29 S CB 2.151 65.391 63.200 0.066 0.000 1.077 29 S HN 0.452 nan 8.310 nan 0.000 0.485 30 P HA 0.607 nan 4.420 nan 0.000 0.317 30 P C -0.960 176.154 177.300 -0.310 0.000 1.307 30 P CA -0.424 62.361 63.100 -0.526 0.000 0.749 30 P CB 0.573 31.723 31.700 -0.917 0.000 1.377 31 V N -4.881 114.819 119.914 -0.358 0.000 3.232 31 V HA 0.563 4.674 4.120 -0.015 0.000 0.303 31 V C -1.297 174.693 176.094 -0.173 0.000 1.311 31 V CA -0.993 61.164 62.300 -0.239 0.000 1.061 31 V CB 1.316 32.938 31.823 -0.335 0.000 1.085 31 V HN 0.509 nan 8.190 nan 0.000 0.447 32 D N 0.869 121.178 120.400 -0.151 0.000 2.210 32 D HA 0.508 5.139 4.640 -0.015 0.000 0.249 32 D C -0.471 175.717 176.300 -0.186 0.000 1.062 32 D CA -0.524 53.400 54.000 -0.126 0.000 0.891 32 D CB 1.263 42.000 40.800 -0.105 0.000 1.186 32 D HN 0.609 nan 8.370 nan 0.000 0.432 33 I N 3.483 123.919 120.570 -0.223 0.000 2.307 33 I HA 0.152 4.313 4.170 -0.015 0.000 0.287 33 I C 0.025 175.978 176.117 -0.273 0.000 1.054 33 I CA -0.492 60.590 61.300 -0.362 0.000 1.218 33 I CB 0.395 37.970 38.000 -0.709 0.000 1.398 33 I HN 0.476 nan 8.210 nan 0.000 0.475 34 D N 4.628 124.920 120.400 -0.179 0.000 2.352 34 D HA -0.003 4.628 4.640 -0.015 0.000 0.245 34 D C 1.235 177.511 176.300 -0.039 0.000 1.224 34 D CA 0.135 54.086 54.000 -0.082 0.000 0.879 34 D CB 1.211 41.988 40.800 -0.038 0.000 1.057 34 D HN 0.493 nan 8.370 nan 0.000 0.491 35 T N 2.490 117.048 114.554 0.007 0.000 3.025 35 T HA -0.211 4.130 4.350 -0.015 0.000 0.270 35 T C 1.442 176.222 174.700 0.133 0.000 1.126 35 T CA 1.233 63.398 62.100 0.109 0.000 1.105 35 T CB -0.162 68.820 68.868 0.189 0.000 0.884 35 T HN 0.487 nan 8.240 nan 0.000 0.522 36 H N 0.106 119.187 119.070 0.019 0.000 2.497 36 H HA 0.122 4.669 4.556 -0.015 0.000 0.282 36 H C 2.120 177.455 175.328 0.012 0.000 1.003 36 H CA 1.750 57.809 56.048 0.018 0.000 1.307 36 H CB 0.290 30.055 29.762 0.005 0.000 1.437 36 H HN 0.429 nan 8.280 nan 0.000 0.544 37 T N -2.746 111.845 114.554 0.061 0.000 3.054 37 T HA 0.448 4.789 4.350 -0.015 0.000 0.255 37 T C 0.730 175.426 174.700 -0.006 0.000 1.035 37 T CA 0.030 62.135 62.100 0.008 0.000 0.941 37 T CB 0.186 69.073 68.868 0.032 0.000 1.026 37 T HN 0.337 nan 8.240 nan 0.000 0.533 38 A N 2.130 124.954 122.820 0.007 0.000 2.391 38 A HA 0.503 4.814 4.320 -0.015 0.000 0.316 38 A C 0.135 177.743 177.584 0.041 0.000 1.381 38 A CA -0.773 51.284 52.037 0.034 0.000 0.998 38 A CB 0.026 19.061 19.000 0.057 0.000 1.147 38 A HN 0.450 nan 8.150 nan 0.000 0.545 39 K N 1.817 122.230 120.400 0.021 0.000 2.368 39 K HA 0.114 4.425 4.320 -0.015 0.000 0.282 39 K C -0.453 176.153 176.600 0.009 0.000 1.035 39 K CA -0.151 56.140 56.287 0.008 0.000 0.973 39 K CB 0.650 33.144 32.500 -0.011 0.000 0.957 39 K HN 0.678 nan 8.250 nan 0.000 0.474 40 Y N 2.809 123.032 120.300 -0.128 0.000 2.526 40 Y HA -0.012 4.529 4.550 -0.015 0.000 0.330 40 Y C -0.332 175.506 175.900 -0.104 0.000 1.156 40 Y CA -0.454 57.542 58.100 -0.174 0.000 1.419 40 Y CB 0.504 38.860 38.460 -0.174 0.000 1.250 40 Y HN 0.514 nan 8.280 nan 0.000 0.540 41 D N 8.414 128.496 120.400 -0.530 0.000 2.453 41 D HA 0.313 4.944 4.640 -0.015 0.000 0.238 41 D C -2.276 173.604 176.300 -0.700 0.000 1.088 41 D CA -2.480 51.214 54.000 -0.510 0.000 0.854 41 D CB 1.892 42.568 40.800 -0.207 0.000 1.076 41 D HN 0.363 nan 8.370 nan 0.000 0.533 42 P HA -0.099 nan 4.420 nan 0.000 0.226 42 P C 1.029 178.207 177.300 -0.205 0.000 1.146 42 P CA 0.843 63.636 63.100 -0.511 0.000 0.773 42 P CB 0.279 31.779 31.700 -0.334 0.000 0.772 43 S N -2.210 113.386 115.700 -0.174 0.000 2.524 43 S HA 0.084 4.545 4.470 -0.015 0.000 0.216 43 S C 0.725 175.303 174.600 -0.035 0.000 0.987 43 S CA -0.170 57.983 58.200 -0.078 0.000 0.909 43 S CB -0.887 62.276 63.200 -0.062 0.000 0.781 43 S HN 0.014 nan 8.310 nan 0.000 0.521 44 L N 2.350 123.549 121.223 -0.040 0.000 2.453 44 L HA 0.241 4.572 4.340 -0.015 0.000 0.272 44 L C 0.415 177.326 176.870 0.068 0.000 1.182 44 L CA 0.034 54.897 54.840 0.038 0.000 0.858 44 L CB 0.470 42.552 42.059 0.039 0.000 1.120 44 L HN 0.185 nan 8.230 nan 0.000 0.474 45 K N 3.480 123.943 120.400 0.106 0.000 2.132 45 K HA 0.460 4.771 4.320 -0.015 0.000 0.241 45 K C -2.347 174.342 176.600 0.149 0.000 1.000 45 K CA -1.770 54.573 56.287 0.093 0.000 0.911 45 K CB 0.499 33.031 32.500 0.054 0.000 1.093 45 K HN 0.273 nan 8.250 nan 0.000 0.460 46 P HA 0.019 nan 4.420 nan 0.000 0.271 46 P C -0.941 176.402 177.300 0.071 0.000 1.218 46 P CA -0.386 62.781 63.100 0.113 0.000 0.780 46 P CB 0.426 32.157 31.700 0.051 0.000 0.901 47 L N 2.387 123.649 121.223 0.066 0.000 2.371 47 L HA 0.399 4.730 4.340 -0.015 0.000 0.272 47 L C 0.177 176.987 176.870 -0.100 0.000 1.124 47 L CA 0.490 55.276 54.840 -0.089 0.000 0.816 47 L CB 0.796 42.748 42.059 -0.178 0.000 1.129 47 L HN 0.241 nan 8.230 nan 0.000 0.448 48 S N 3.725 119.339 115.700 -0.143 0.000 2.596 48 S HA 0.688 5.149 4.470 -0.015 0.000 0.318 48 S C -1.176 173.299 174.600 -0.209 0.000 1.097 48 S CA -0.625 57.491 58.200 -0.141 0.000 1.080 48 S CB 0.730 63.867 63.200 -0.104 0.000 0.991 48 S HN 0.398 nan 8.310 nan 0.000 0.471 49 V N 4.839 124.603 119.914 -0.250 0.000 2.378 49 V HA 0.517 4.629 4.120 -0.015 0.000 0.288 49 V C -0.315 175.565 176.094 -0.357 0.000 1.016 49 V CA -0.657 61.397 62.300 -0.409 0.000 0.840 49 V CB 1.681 33.180 31.823 -0.539 0.000 0.994 49 V HN 0.868 nan 8.190 nan 0.000 0.431 50 S N 4.826 120.360 115.700 -0.277 0.000 2.532 50 S HA 0.463 4.924 4.470 -0.015 0.000 0.256 50 S C -0.402 174.261 174.600 0.105 0.000 1.298 50 S CA -0.382 57.761 58.200 -0.096 0.000 1.166 50 S CB 0.205 63.383 63.200 -0.038 0.000 1.022 50 S HN 0.657 nan 8.310 nan 0.000 0.480 51 Y N 1.612 121.890 120.300 -0.036 0.000 2.584 51 Y HA 0.123 4.664 4.550 -0.014 0.000 0.254 51 Y C 1.807 177.698 175.900 -0.014 0.000 1.177 51 Y CA -1.526 56.554 58.100 -0.032 0.000 1.216 51 Y CB -0.330 38.106 38.460 -0.041 0.000 1.172 51 Y HN 0.574 nan 8.280 nan 0.000 0.529 52 D N -0.210 120.267 120.400 0.128 0.000 2.178 52 D HA -0.213 4.418 4.640 -0.015 0.000 0.201 52 D C 0.765 177.106 176.300 0.068 0.000 0.980 52 D CA 1.120 55.165 54.000 0.075 0.000 0.842 52 D CB -0.094 40.729 40.800 0.039 0.000 0.948 52 D HN 0.376 nan 8.370 nan 0.000 0.472 53 Q N 0.261 120.105 119.800 0.075 0.000 2.201 53 Q HA 0.366 4.697 4.340 -0.015 0.000 0.217 53 Q C 0.031 176.084 176.000 0.088 0.000 0.860 53 Q CA -0.422 55.421 55.803 0.067 0.000 0.984 53 Q CB 0.969 29.740 28.738 0.054 0.000 1.095 53 Q HN 0.264 nan 8.270 nan 0.000 0.477 54 A N 0.997 123.878 122.820 0.101 0.000 2.524 54 A HA 0.166 4.477 4.320 -0.015 0.000 0.250 54 A C 0.054 177.781 177.584 0.239 0.000 1.078 54 A CA 0.477 52.597 52.037 0.139 0.000 0.761 54 A CB 0.284 19.318 19.000 0.056 0.000 1.012 54 A HN 0.090 nan 8.150 nan 0.000 0.500 55 T N 2.825 117.566 114.554 0.312 0.000 2.912 55 T HA 0.445 4.786 4.350 -0.015 0.000 0.326 55 T C 0.303 175.125 174.700 0.204 0.000 1.080 55 T CA -0.089 62.144 62.100 0.221 0.000 1.000 55 T CB 0.513 69.462 68.868 0.136 0.000 1.008 55 T HN 0.918 nan 8.240 nan 0.000 0.473 56 S N 3.265 118.973 115.700 0.013 0.000 2.610 56 S HA 0.604 5.065 4.470 -0.015 0.000 0.273 56 S C 0.711 175.205 174.600 -0.177 0.000 1.274 56 S CA -0.802 57.166 58.200 -0.387 0.000 1.023 56 S CB 0.974 63.923 63.200 -0.418 0.000 0.962 56 S HN 0.577 nan 8.310 nan 0.000 0.523 57 L N 0.199 121.303 121.223 -0.198 0.000 2.713 57 L HA 0.516 4.847 4.340 -0.015 0.000 0.223 57 L C 1.001 177.847 176.870 -0.040 0.000 1.040 57 L CA -0.126 54.665 54.840 -0.082 0.000 0.894 57 L CB 0.221 42.243 42.059 -0.060 0.000 1.361 57 L HN 0.719 nan 8.230 nan 0.000 0.490 58 R N -0.227 120.227 120.500 -0.076 0.000 2.734 58 R HA 0.596 4.928 4.340 -0.015 0.000 0.271 58 R C -2.116 174.089 176.300 -0.158 0.000 1.021 58 R CA -0.639 55.429 56.100 -0.054 0.000 0.893 58 R CB 2.655 32.916 30.300 -0.065 0.000 1.244 58 R HN -0.065 nan 8.270 nan 0.000 0.464 59 I N 2.588 123.037 120.570 -0.201 0.000 2.569 59 I HA 0.640 4.801 4.170 -0.015 0.000 0.296 59 I C -1.850 174.147 176.117 -0.200 0.000 1.028 59 I CA -0.732 60.365 61.300 -0.337 0.000 1.082 59 I CB 1.870 39.486 38.000 -0.639 0.000 1.264 59 I HN 0.659 nan 8.210 nan 0.000 0.429 60 L N 6.554 127.689 121.223 -0.146 0.000 2.518 60 L HA 0.588 4.920 4.340 -0.015 0.000 0.257 60 L C -1.925 174.924 176.870 -0.035 0.000 0.980 60 L CA -0.564 54.221 54.840 -0.092 0.000 0.837 60 L CB 1.985 43.992 42.059 -0.087 0.000 1.410 60 L HN 0.686 nan 8.230 nan 0.000 0.410 61 N N 1.935 120.615 118.700 -0.034 0.000 2.437 61 N HA 0.255 4.986 4.740 -0.015 0.000 0.259 61 N C -0.544 174.938 175.510 -0.048 0.000 0.983 61 N CA -0.356 52.693 53.050 -0.002 0.000 0.937 61 N CB 1.138 39.627 38.487 0.004 0.000 1.122 61 N HN 0.817 nan 8.380 nan 0.000 0.499 62 N N 2.923 121.555 118.700 -0.113 0.000 2.236 62 N HA 0.183 4.914 4.740 -0.015 0.000 0.196 62 N C 1.014 176.430 175.510 -0.157 0.000 1.114 62 N CA 0.421 53.368 53.050 -0.171 0.000 0.859 62 N CB 0.337 38.651 38.487 -0.287 0.000 0.982 62 N HN 0.682 nan 8.380 nan 0.000 0.493 63 G N 0.311 109.071 108.800 -0.067 0.000 2.218 63 G HA2 -0.277 3.674 3.960 -0.015 0.000 0.216 63 G HA3 -0.277 3.674 3.960 -0.015 0.000 0.216 63 G C 0.429 175.472 174.900 0.239 0.000 0.994 63 G CA 0.382 45.521 45.100 0.066 0.000 0.637 63 G HN 0.753 nan 8.290 nan 0.000 0.505 64 H N -1.570 117.620 119.070 0.200 0.000 3.650 64 H HA 0.789 5.337 4.556 -0.013 0.000 0.260 64 H C 0.496 175.956 175.328 0.219 0.000 1.194 64 H CA 0.716 56.960 56.048 0.327 0.000 1.135 64 H CB 0.031 29.963 29.762 0.283 0.000 1.612 64 H HN 1.476 nan 8.280 nan 0.000 0.703 65 A N 0.537 123.353 122.820 -0.006 0.000 2.361 65 A HA 0.481 4.792 4.320 -0.015 0.000 0.297 65 A C -2.007 175.613 177.584 0.061 0.000 1.036 65 A CA -0.603 51.435 52.037 0.001 0.000 0.589 65 A CB 0.161 19.085 19.000 -0.127 0.000 1.418 65 A HN 0.486 nan 8.150 nan 0.000 0.539 66 F N 0.183 120.170 119.950 0.062 0.000 2.529 66 F HA 0.772 5.302 4.527 0.005 0.000 0.320 66 F C -0.608 175.157 175.800 -0.058 0.000 1.118 66 F CA -0.874 57.099 58.000 -0.044 0.000 0.915 66 F CB 1.232 40.185 39.000 -0.080 0.000 1.161 66 F HN 0.515 nan 8.300 nan 0.000 0.445 67 N N 2.124 120.824 118.700 -0.000 0.000 2.399 67 N HA 0.601 5.332 4.740 -0.015 0.000 0.295 67 N C -1.625 173.745 175.510 -0.233 0.000 1.048 67 N CA -1.097 51.881 53.050 -0.120 0.000 0.886 67 N CB 2.724 41.143 38.487 -0.114 0.000 1.185 67 N HN 0.447 nan 8.380 nan 0.000 0.487 68 V N 2.284 121.907 119.914 -0.484 0.000 2.311 68 V HA 0.146 4.258 4.120 -0.015 0.000 0.275 68 V C -0.120 175.710 176.094 -0.439 0.000 1.022 68 V CA -0.518 61.408 62.300 -0.624 0.000 0.830 68 V CB 0.638 31.790 31.823 -1.118 0.000 1.012 68 V HN 0.648 nan 8.190 nan 0.000 0.452 69 E N 4.396 124.404 120.200 -0.319 0.000 2.301 69 E HA 0.514 4.855 4.350 -0.015 0.000 0.275 69 E C -1.174 175.255 176.600 -0.284 0.000 1.030 69 E CA -0.231 56.064 56.400 -0.175 0.000 0.852 69 E CB 1.366 30.994 29.700 -0.120 0.000 1.060 69 E HN 0.466 nan 8.360 nan 0.000 0.401 70 F N 0.594 120.524 119.950 -0.033 0.000 2.541 70 F HA 0.170 4.688 4.527 -0.015 0.000 0.331 70 F C 0.536 176.352 175.800 0.028 0.000 1.057 70 F CA -0.993 57.014 58.000 0.012 0.000 0.975 70 F CB 1.075 40.080 39.000 0.009 0.000 1.246 70 F HN 0.293 nan 8.300 nan 0.000 0.484 71 D N 1.457 121.994 120.400 0.229 0.000 2.325 71 D HA 0.077 4.708 4.640 -0.015 0.000 0.251 71 D C -0.266 176.144 176.300 0.182 0.000 1.196 71 D CA -0.041 54.053 54.000 0.157 0.000 0.866 71 D CB 0.672 41.544 40.800 0.119 0.000 1.101 71 D HN 0.606 nan 8.370 nan 0.000 0.476 72 D N 1.189 121.703 120.400 0.190 0.000 2.593 72 D HA -0.059 4.572 4.640 -0.015 0.000 0.241 72 D C 0.894 177.333 176.300 0.232 0.000 1.257 72 D CA -0.215 53.919 54.000 0.223 0.000 0.828 72 D CB -0.237 40.783 40.800 0.366 0.000 1.049 72 D HN 0.215 nan 8.370 nan 0.000 0.490 73 S N -0.939 114.861 115.700 0.166 0.000 2.481 73 S HA -0.029 4.432 4.470 -0.015 0.000 0.231 73 S C 0.848 175.517 174.600 0.114 0.000 0.996 73 S CA 0.398 58.686 58.200 0.146 0.000 0.942 73 S CB 0.011 63.274 63.200 0.104 0.000 0.768 73 S HN 0.152 nan 8.310 nan 0.000 0.520 74 Q N 0.364 120.216 119.800 0.086 0.000 2.605 74 Q HA 0.359 4.690 4.340 -0.015 0.000 0.296 74 Q C -1.573 174.437 176.000 0.017 0.000 1.056 74 Q CA -0.659 55.174 55.803 0.049 0.000 0.778 74 Q CB 0.822 29.586 28.738 0.044 0.000 1.497 74 Q HN 0.165 nan 8.270 nan 0.000 0.443 75 D N 1.615 122.012 120.400 -0.005 0.000 2.767 75 D HA 0.077 4.708 4.640 -0.015 0.000 0.231 75 D C 0.546 176.845 176.300 -0.001 0.000 1.105 75 D CA 0.318 54.301 54.000 -0.029 0.000 1.024 75 D CB 0.406 41.182 40.800 -0.039 0.000 1.123 75 D HN 0.283 nan 8.370 nan 0.000 0.470 76 K N 0.562 120.973 120.400 0.017 0.000 2.005 76 K HA 0.109 4.420 4.320 -0.015 0.000 0.214 76 K C 0.960 177.589 176.600 0.049 0.000 1.030 76 K CA 0.358 56.668 56.287 0.039 0.000 0.955 76 K CB 0.099 32.636 32.500 0.061 0.000 0.767 76 K HN 0.096 nan 8.250 nan 0.000 0.446 77 A N 2.277 125.127 122.820 0.049 0.000 2.343 77 A HA 0.383 4.694 4.320 -0.015 0.000 0.305 77 A C -0.241 177.419 177.584 0.127 0.000 1.308 77 A CA -0.498 51.606 52.037 0.112 0.000 0.949 77 A CB -0.289 18.676 19.000 -0.059 0.000 1.148 77 A HN 0.215 nan 8.150 nan 0.000 0.545 78 V N 1.116 121.105 119.914 0.124 0.000 2.914 78 V HA 0.876 4.987 4.120 -0.015 0.000 0.314 78 V C -0.850 175.229 176.094 -0.024 0.000 1.084 78 V CA -1.088 61.238 62.300 0.043 0.000 0.963 78 V CB 1.670 33.478 31.823 -0.025 0.000 1.025 78 V HN 0.817 nan 8.190 nan 0.000 0.432 79 L N 3.592 124.748 121.223 -0.113 0.000 2.362 79 L HA 0.896 5.228 4.340 -0.015 0.000 0.275 79 L C -0.329 176.452 176.870 -0.147 0.000 0.998 79 L CA -0.003 54.684 54.840 -0.254 0.000 0.820 79 L CB 1.499 43.201 42.059 -0.595 0.000 1.270 79 L HN 1.105 nan 8.230 nan 0.000 0.415 80 K N 2.889 123.200 120.400 -0.148 0.000 2.428 80 K HA 0.929 5.241 4.320 -0.015 0.000 0.279 80 K C -0.049 176.485 176.600 -0.110 0.000 1.041 80 K CA -0.659 55.578 56.287 -0.083 0.000 0.887 80 K CB 0.591 33.065 32.500 -0.043 0.000 1.535 80 K HN 0.972 nan 8.250 nan 0.000 0.417 81 G N -0.569 108.190 108.800 -0.067 0.000 2.598 81 G HA2 0.133 4.084 3.960 -0.015 0.000 0.244 81 G HA3 0.133 4.084 3.960 -0.015 0.000 0.244 81 G C 0.642 175.494 174.900 -0.080 0.000 1.302 81 G CA 0.586 45.651 45.100 -0.059 0.000 0.903 81 G HN 1.815 nan 8.290 nan 0.000 0.575 82 G N -0.712 108.061 108.800 -0.045 0.000 2.622 82 G HA2 -0.087 3.864 3.960 -0.015 0.000 0.307 82 G HA3 -0.087 3.864 3.960 -0.015 0.000 0.307 82 G C -0.318 174.595 174.900 0.023 0.000 1.226 82 G CA 1.846 46.928 45.100 -0.029 0.000 0.997 82 G HN 1.633 nan 8.290 nan 0.000 0.551 83 P HA 0.307 nan 4.420 nan 0.000 0.261 83 P C 0.670 177.963 177.300 -0.012 0.000 1.268 83 P CA 0.099 63.214 63.100 0.025 0.000 0.833 83 P CB 0.054 31.788 31.700 0.057 0.000 1.231 84 L N 1.329 122.523 121.223 -0.048 0.000 2.421 84 L HA 0.287 4.618 4.340 -0.015 0.000 0.263 84 L C 1.270 178.163 176.870 0.040 0.000 1.122 84 L CA -0.311 54.524 54.840 -0.009 0.000 0.804 84 L CB 0.552 42.579 42.059 -0.053 0.000 1.150 84 L HN -0.134 nan 8.230 nan 0.000 0.457 85 D N -0.608 119.843 120.400 0.084 0.000 2.535 85 D HA 0.279 4.910 4.640 -0.015 0.000 0.229 85 D C 0.151 176.471 176.300 0.033 0.000 1.238 85 D CA -0.074 53.954 54.000 0.047 0.000 0.824 85 D CB 0.849 41.669 40.800 0.032 0.000 1.045 85 D HN 0.568 nan 8.370 nan 0.000 0.500 86 G N -1.014 107.836 108.800 0.084 0.000 2.782 86 G HA2 0.515 4.466 3.960 -0.015 0.000 0.304 86 G HA3 0.515 4.466 3.960 -0.015 0.000 0.304 86 G C -1.351 173.561 174.900 0.020 0.000 1.315 86 G CA -0.621 44.467 45.100 -0.021 0.000 0.791 86 G HN -0.022 nan 8.290 nan 0.000 0.519 87 T N 0.574 115.049 114.554 -0.131 0.000 2.779 87 T HA 0.594 4.935 4.350 -0.015 0.000 0.280 87 T C -1.580 172.992 174.700 -0.214 0.000 0.987 87 T CA 0.051 62.103 62.100 -0.080 0.000 0.966 87 T CB 0.883 69.682 68.868 -0.115 0.000 0.933 87 T HN 0.289 nan 8.240 nan 0.000 0.442 88 Y N 1.641 121.831 120.300 -0.184 0.000 2.364 88 Y HA 0.507 5.048 4.550 -0.015 0.000 0.340 88 Y C 0.753 176.520 175.900 -0.222 0.000 0.975 88 Y CA -1.198 56.781 58.100 -0.203 0.000 1.089 88 Y CB 1.267 39.647 38.460 -0.133 0.000 1.192 88 Y HN 0.345 nan 8.280 nan 0.000 0.454 89 R N 2.366 122.675 120.500 -0.317 0.000 2.349 89 R HA 0.403 4.735 4.340 -0.015 0.000 0.299 89 R C -0.938 175.299 176.300 -0.105 0.000 1.027 89 R CA -1.116 54.791 56.100 -0.321 0.000 0.958 89 R CB 1.202 31.081 30.300 -0.701 0.000 1.047 89 R HN 0.559 nan 8.270 nan 0.000 0.468 90 L N 4.164 125.398 121.223 0.019 0.000 2.410 90 L HA 0.128 4.459 4.340 -0.015 0.000 0.273 90 L C 0.432 177.258 176.870 -0.073 0.000 1.144 90 L CA 0.821 55.562 54.840 -0.165 0.000 0.863 90 L CB 0.580 42.425 42.059 -0.357 0.000 1.140 90 L HN 0.808 nan 8.230 nan 0.000 0.463 91 I N 2.449 123.011 120.570 -0.014 0.000 4.124 91 I HA 0.216 4.377 4.170 -0.015 0.000 0.311 91 I C -0.489 175.700 176.117 0.121 0.000 1.259 91 I CA 0.042 61.414 61.300 0.121 0.000 1.315 91 I CB 0.284 38.382 38.000 0.162 0.000 1.223 91 I HN 0.903 nan 8.210 nan 0.000 0.441 92 Q N 0.505 120.342 119.800 0.062 0.000 2.721 92 Q HA 0.360 4.691 4.340 -0.015 0.000 0.282 92 Q C -1.377 174.691 176.000 0.113 0.000 0.932 92 Q CA -0.818 55.051 55.803 0.111 0.000 0.816 92 Q CB 1.145 29.891 28.738 0.013 0.000 1.506 92 Q HN 0.142 nan 8.270 nan 0.000 0.399 93 F N -1.032 118.965 119.950 0.078 0.000 2.613 93 F HA 0.947 5.461 4.527 -0.023 0.000 0.314 93 F C -0.917 174.789 175.800 -0.157 0.000 1.075 93 F CA -0.570 57.363 58.000 -0.112 0.000 0.945 93 F CB 1.907 40.811 39.000 -0.159 0.000 1.310 93 F HN 0.907 nan 8.300 nan 0.000 0.467 94 H N -0.740 118.325 119.070 -0.008 0.000 2.918 94 H HA 0.625 5.172 4.556 -0.016 0.000 0.303 94 H C -2.215 172.778 175.328 -0.558 0.000 1.380 94 H CA -1.091 54.769 56.048 -0.313 0.000 1.134 94 H CB 1.635 31.247 29.762 -0.249 0.000 1.842 94 H HN 0.661 nan 8.280 nan 0.000 0.533 95 F N -0.461 119.344 119.950 -0.242 0.000 2.654 95 F HA 0.539 5.064 4.527 -0.003 0.000 0.334 95 F C 0.082 175.757 175.800 -0.208 0.000 1.078 95 F CA -0.685 57.250 58.000 -0.109 0.000 0.986 95 F CB 1.702 40.730 39.000 0.047 0.000 1.362 95 F HN 0.408 nan 8.300 nan 0.000 0.498 96 H N -0.230 119.109 119.070 0.448 0.000 2.759 96 H HA 0.323 4.872 4.556 -0.013 0.000 0.354 96 H C -1.643 173.956 175.328 0.451 0.000 1.074 96 H CA -0.943 55.232 56.048 0.212 0.000 1.226 96 H CB 2.018 31.887 29.762 0.179 0.000 1.648 96 H HN 0.787 nan 8.280 nan 0.000 0.529 97 W N 1.815 123.345 121.300 0.383 0.000 3.042 97 W HA 0.706 5.373 4.660 0.011 0.000 0.342 97 W C -0.761 175.966 176.519 0.348 0.000 1.240 97 W CA -1.315 56.232 57.345 0.337 0.000 1.166 97 W CB 0.502 30.188 29.460 0.376 0.000 1.469 97 W HN 0.689 nan 8.180 nan 0.000 0.579 98 G N -0.270 108.841 108.800 0.518 0.000 2.705 98 G HA2 0.432 4.383 3.960 -0.015 0.000 0.299 98 G HA3 0.432 4.383 3.960 -0.015 0.000 0.299 98 G C 0.160 175.305 174.900 0.408 0.000 1.315 98 G CA -0.441 44.915 45.100 0.427 0.000 1.045 98 G HN 0.948 nan 8.290 nan 0.000 0.517 99 S N -1.509 114.378 115.700 0.312 0.000 2.558 99 S HA 0.337 4.798 4.470 -0.015 0.000 0.217 99 S C 0.554 175.261 174.600 0.178 0.000 0.975 99 S CA 0.039 58.382 58.200 0.239 0.000 0.912 99 S CB -0.339 62.979 63.200 0.198 0.000 0.776 99 S HN 0.320 nan 8.310 nan 0.000 0.526 100 L N 0.336 121.660 121.223 0.170 0.000 2.540 100 L HA 0.425 4.757 4.340 -0.015 0.000 0.256 100 L C -0.274 176.656 176.870 0.100 0.000 1.001 100 L CA -0.872 54.035 54.840 0.112 0.000 0.843 100 L CB 1.638 43.752 42.059 0.092 0.000 1.436 100 L HN -0.186 nan 8.230 nan 0.000 0.410 101 D N 1.238 121.676 120.400 0.064 0.000 2.263 101 D HA -0.101 4.530 4.640 -0.015 0.000 0.208 101 D C 1.725 178.042 176.300 0.028 0.000 0.971 101 D CA 1.455 55.485 54.000 0.050 0.000 0.867 101 D CB 0.128 40.944 40.800 0.028 0.000 0.929 101 D HN 0.848 nan 8.370 nan 0.000 0.492 102 G N 0.088 108.899 108.800 0.018 0.000 2.679 102 G HA2 -0.104 3.847 3.960 -0.015 0.000 0.212 102 G HA3 -0.104 3.847 3.960 -0.015 0.000 0.212 102 G C 0.614 175.481 174.900 -0.056 0.000 1.137 102 G CA 0.292 45.381 45.100 -0.018 0.000 0.787 102 G HN 0.402 nan 8.290 nan 0.000 0.534 103 Q N -3.709 116.063 119.800 -0.047 0.000 2.590 103 Q HA 0.615 4.946 4.340 -0.015 0.000 0.295 103 Q C 0.086 175.969 176.000 -0.194 0.000 0.973 103 Q CA -0.559 55.132 55.803 -0.186 0.000 0.768 103 Q CB 1.563 30.222 28.738 -0.132 0.000 1.479 103 Q HN 0.320 nan 8.270 nan 0.000 0.419 104 G N 0.379 108.837 108.800 -0.571 0.000 3.382 104 G HA2 -0.145 3.806 3.960 -0.015 0.000 0.214 104 G HA3 -0.145 3.806 3.960 -0.015 0.000 0.214 104 G C 0.090 174.840 174.900 -0.249 0.000 1.025 104 G CA 0.111 45.003 45.100 -0.346 0.000 0.869 104 G HN 1.068 nan 8.290 nan 0.000 0.458 105 S N 0.358 115.960 115.700 -0.162 0.000 2.614 105 S HA 0.614 5.075 4.470 -0.015 0.000 0.265 105 S C 0.820 175.443 174.600 0.040 0.000 1.303 105 S CA 0.567 58.844 58.200 0.128 0.000 1.000 105 S CB 2.091 65.513 63.200 0.370 0.000 0.935 105 S HN 0.336 nan 8.310 nan 0.000 0.551 106 E N 0.483 120.815 120.200 0.221 0.000 2.094 106 E HA 0.056 4.397 4.350 -0.015 0.000 0.193 106 E C -0.080 176.567 176.600 0.079 0.000 0.950 106 E CA 0.439 56.923 56.400 0.140 0.000 0.842 106 E CB -0.191 29.544 29.700 0.058 0.000 0.816 106 E HN 0.761 nan 8.360 nan 0.000 0.465 107 H N 0.573 119.779 119.070 0.228 0.000 2.607 107 H HA 0.182 4.729 4.556 -0.016 0.000 0.367 107 H C 0.135 175.622 175.328 0.264 0.000 1.181 107 H CA 0.429 56.608 56.048 0.218 0.000 1.402 107 H CB 0.996 30.920 29.762 0.271 0.000 1.474 107 H HN 0.035 nan 8.280 nan 0.000 0.596 108 T N -1.628 113.051 114.554 0.209 0.000 2.883 108 T HA 0.624 4.965 4.350 -0.015 0.000 0.296 108 T C -1.070 173.599 174.700 -0.052 0.000 1.117 108 T CA -1.007 61.102 62.100 0.014 0.000 1.006 108 T CB 1.122 69.951 68.868 -0.064 0.000 1.191 108 T HN 0.281 nan 8.240 nan 0.000 0.508 109 V N 2.149 121.982 119.914 -0.134 0.000 2.380 109 V HA 0.382 4.493 4.120 -0.015 0.000 0.286 109 V C -0.592 175.432 176.094 -0.116 0.000 1.015 109 V CA -0.703 61.512 62.300 -0.141 0.000 0.834 109 V CB 0.746 32.536 31.823 -0.055 0.000 1.009 109 V HN 1.133 nan 8.190 nan 0.000 0.428 110 D N 5.185 125.521 120.400 -0.106 0.000 2.705 110 D HA -0.167 4.465 4.640 -0.015 0.000 0.240 110 D C 1.054 177.299 176.300 -0.091 0.000 1.137 110 D CA 0.796 54.750 54.000 -0.077 0.000 0.677 110 D CB -0.344 40.431 40.800 -0.042 0.000 1.049 110 D HN 0.823 nan 8.370 nan 0.000 0.427 111 K N -2.575 117.766 120.400 -0.099 0.000 3.548 111 K HA -0.281 4.030 4.320 -0.015 0.000 0.310 111 K C 0.635 177.157 176.600 -0.131 0.000 1.282 111 K CA 1.701 57.929 56.287 -0.098 0.000 1.008 111 K CB -1.411 31.042 32.500 -0.077 0.000 1.265 111 K HN 0.649 nan 8.250 nan 0.000 0.430 112 K N 2.359 122.657 120.400 -0.170 0.000 2.298 112 K HA 0.153 4.464 4.320 -0.015 0.000 0.280 112 K C -0.439 175.960 176.600 -0.335 0.000 1.032 112 K CA 0.041 56.177 56.287 -0.251 0.000 0.958 112 K CB 0.549 32.871 32.500 -0.296 0.000 0.978 112 K HN 0.013 nan 8.250 nan 0.000 0.472 113 K N 3.031 123.225 120.400 -0.343 0.000 2.164 113 K HA 0.236 4.548 4.320 -0.015 0.000 0.258 113 K C -0.952 175.401 176.600 -0.412 0.000 0.951 113 K CA -0.727 55.362 56.287 -0.331 0.000 0.844 113 K CB 1.053 33.376 32.500 -0.294 0.000 1.099 113 K HN 0.379 nan 8.250 nan 0.000 0.435 114 Y N -0.257 119.935 120.300 -0.179 0.000 2.480 114 Y HA 0.249 4.790 4.550 -0.016 0.000 0.323 114 Y C 1.337 177.227 175.900 -0.016 0.000 1.267 114 Y CA -0.255 57.796 58.100 -0.082 0.000 1.336 114 Y CB 1.097 39.544 38.460 -0.022 0.000 1.361 114 Y HN 0.746 nan 8.280 nan 0.000 0.518 115 A N 0.447 123.408 122.820 0.236 0.000 2.066 115 A HA 0.453 4.764 4.320 -0.015 0.000 0.218 115 A C 0.654 178.391 177.584 0.254 0.000 1.157 115 A CA 1.411 53.553 52.037 0.175 0.000 0.670 115 A CB -0.500 18.585 19.000 0.142 0.000 0.804 115 A HN 0.743 nan 8.150 nan 0.000 0.453 116 A N -1.599 121.423 122.820 0.337 0.000 2.566 116 A HA 0.652 4.963 4.320 -0.015 0.000 0.290 116 A C -1.123 176.737 177.584 0.461 0.000 1.071 116 A CA -0.315 51.984 52.037 0.437 0.000 0.658 116 A CB 0.648 19.948 19.000 0.500 0.000 1.285 116 A HN 0.182 nan 8.150 nan 0.000 0.427 117 E N 0.085 120.570 120.200 0.476 0.000 2.278 117 E HA 0.494 4.835 4.350 -0.015 0.000 0.272 117 E C -1.959 174.781 176.600 0.232 0.000 0.890 117 E CA -0.638 55.968 56.400 0.344 0.000 0.770 117 E CB 1.721 31.605 29.700 0.307 0.000 1.212 117 E HN 0.775 nan 8.360 nan 0.000 0.415 118 L N 4.658 125.975 121.223 0.156 0.000 2.292 118 L HA 0.412 4.744 4.340 -0.015 0.000 0.284 118 L C -1.399 175.458 176.870 -0.023 0.000 1.065 118 L CA 0.006 54.770 54.840 -0.126 0.000 0.806 118 L CB 0.881 42.873 42.059 -0.111 0.000 1.175 118 L HN 0.611 nan 8.230 nan 0.000 0.431 119 H N 5.596 124.492 119.070 -0.290 0.000 2.646 119 H HA 0.466 5.014 4.556 -0.013 0.000 0.328 119 H C -1.120 174.054 175.328 -0.257 0.000 0.998 119 H CA -0.878 55.048 56.048 -0.203 0.000 1.225 119 H CB 1.478 31.120 29.762 -0.200 0.000 1.457 119 H HN 0.491 nan 8.280 nan 0.000 0.505 120 L N 4.591 125.809 121.223 -0.008 0.000 2.276 120 L HA 0.276 4.607 4.340 -0.015 0.000 0.286 120 L C -0.440 176.336 176.870 -0.158 0.000 1.024 120 L CA -0.737 54.069 54.840 -0.057 0.000 0.826 120 L CB 1.297 43.382 42.059 0.042 0.000 1.211 120 L HN 0.356 nan 8.230 nan 0.000 0.422 121 V N 2.679 122.473 119.914 -0.201 0.000 2.407 121 V HA 0.377 4.488 4.120 -0.015 0.000 0.278 121 V C -0.413 175.528 176.094 -0.256 0.000 1.037 121 V CA -0.629 61.596 62.300 -0.124 0.000 0.900 121 V CB 0.694 32.564 31.823 0.078 0.000 0.983 121 V HN 0.643 nan 8.190 nan 0.000 0.459 122 H N 3.160 122.303 119.070 0.122 0.000 2.747 122 H HA 0.678 5.225 4.556 -0.014 0.000 0.371 122 H C -0.782 174.773 175.328 0.378 0.000 1.161 122 H CA -0.793 55.357 56.048 0.170 0.000 1.167 122 H CB 1.634 31.441 29.762 0.075 0.000 1.732 122 H HN 0.795 nan 8.280 nan 0.000 0.544 123 W N 0.925 122.474 121.300 0.415 0.000 2.702 123 W HA 0.429 5.079 4.660 -0.016 0.000 0.331 123 W C -0.765 175.832 176.519 0.129 0.000 1.049 123 W CA -0.905 56.644 57.345 0.340 0.000 1.230 123 W CB 0.976 30.638 29.460 0.336 0.000 1.408 123 W HN 0.451 nan 8.180 nan 0.000 0.492 124 N N 3.387 122.133 118.700 0.076 0.000 2.414 124 N HA -0.039 4.692 4.740 -0.015 0.000 0.268 124 N C 0.713 176.162 175.510 -0.101 0.000 1.286 124 N CA 0.769 53.498 53.050 -0.536 0.000 0.896 124 N CB 0.922 39.115 38.487 -0.490 0.000 1.093 124 N HN 0.545 nan 8.380 nan 0.000 0.480 128 Y N 1.693 122.041 120.300 0.080 0.000 2.457 128 Y HA 0.338 4.879 4.550 -0.015 0.000 0.263 128 Y C 1.800 177.741 175.900 0.068 0.000 1.164 128 Y CA 0.648 58.783 58.100 0.058 0.000 1.274 128 Y CB 1.137 39.615 38.460 0.031 0.000 1.097 128 Y HN 0.483 nan 8.280 nan 0.000 0.523 129 G N 0.661 109.628 108.800 0.277 0.000 2.900 129 G HA2 -0.332 3.620 3.960 -0.015 0.000 0.223 129 G HA3 -0.332 3.620 3.960 -0.015 0.000 0.223 129 G C -0.103 174.842 174.900 0.074 0.000 1.293 129 G CA 0.577 45.797 45.100 0.199 0.000 0.792 129 G HN 0.494 nan 8.290 nan 0.000 0.527 130 D N -1.986 118.257 120.400 -0.262 0.000 2.639 130 D HA 0.557 5.188 4.640 -0.015 0.000 0.271 130 D C 0.506 176.252 176.300 -0.924 0.000 1.254 130 D CA -0.258 53.259 54.000 -0.806 0.000 0.810 130 D CB -0.021 40.571 40.800 -0.347 0.000 1.351 130 D HN 0.280 nan 8.370 nan 0.000 0.427 131 F N 1.048 120.216 119.950 -1.303 0.000 2.120 131 F HA 0.022 4.542 4.527 -0.013 0.000 0.300 131 F C 2.234 177.805 175.800 -0.382 0.000 1.095 131 F CA 2.599 60.099 58.000 -0.832 0.000 1.249 131 F CB -0.508 38.110 39.000 -0.638 0.000 0.995 131 F HN 0.550 nan 8.300 nan 0.000 0.480 132 G N 0.427 109.101 108.800 -0.209 0.000 2.476 132 G HA2 -0.290 3.661 3.960 -0.015 0.000 0.218 132 G HA3 -0.290 3.661 3.960 -0.015 0.000 0.218 132 G C 1.732 176.475 174.900 -0.262 0.000 1.164 132 G CA 1.070 46.056 45.100 -0.189 0.000 0.768 132 G HN 0.239 nan 8.290 nan 0.000 0.560 133 K N 0.809 121.062 120.400 -0.245 0.000 2.167 133 K HA 0.231 4.542 4.320 -0.015 0.000 0.203 133 K C 2.796 179.197 176.600 -0.331 0.000 1.052 133 K CA 0.968 57.117 56.287 -0.229 0.000 0.956 133 K CB -0.713 31.708 32.500 -0.133 0.000 0.735 133 K HN 0.277 nan 8.250 nan 0.000 0.451 134 A N 1.805 124.435 122.820 -0.318 0.000 1.898 134 A HA -0.120 4.191 4.320 -0.015 0.000 0.216 134 A C 2.307 179.676 177.584 -0.359 0.000 1.181 134 A CA 1.813 53.681 52.037 -0.281 0.000 0.620 134 A CB -0.868 18.140 19.000 0.015 0.000 0.819 134 A HN 0.136 nan 8.150 nan 0.000 0.442 135 V N -2.910 116.704 119.914 -0.500 0.000 3.026 135 V HA -0.184 3.927 4.120 -0.015 0.000 0.265 135 V C 1.741 177.664 176.094 -0.284 0.000 1.121 135 V CA 1.942 63.983 62.300 -0.431 0.000 1.142 135 V CB -0.834 30.664 31.823 -0.542 0.000 0.730 135 V HN 0.487 nan 8.190 nan 0.000 0.503 136 Q N 0.071 119.694 119.800 -0.295 0.000 2.425 136 Q HA 0.178 4.509 4.340 -0.015 0.000 0.204 136 Q C 0.336 176.194 176.000 -0.236 0.000 0.933 136 Q CA 0.432 56.096 55.803 -0.232 0.000 0.939 136 Q CB 0.312 28.918 28.738 -0.218 0.000 1.044 136 Q HN 0.762 nan 8.270 nan 0.000 0.513 137 Q N 0.123 119.740 119.800 -0.305 0.000 2.257 137 Q HA 0.268 4.599 4.340 -0.015 0.000 0.262 137 Q C -1.834 174.104 176.000 -0.103 0.000 0.997 137 Q CA -2.080 53.564 55.803 -0.266 0.000 0.873 137 Q CB 0.943 29.334 28.738 -0.579 0.000 1.312 137 Q HN -0.088 nan 8.270 nan 0.000 0.450 138 P HA -0.126 nan 4.420 nan 0.000 0.225 138 P C -0.048 177.289 177.300 0.062 0.000 1.148 138 P CA 1.204 64.315 63.100 0.017 0.000 0.779 138 P CB 0.361 32.078 31.700 0.029 0.000 0.780 139 D N -1.446 119.028 120.400 0.122 0.000 2.788 139 D HA 0.169 4.801 4.640 -0.015 0.000 0.289 139 D C 1.440 177.930 176.300 0.316 0.000 1.340 139 D CA -0.591 53.531 54.000 0.202 0.000 0.831 139 D CB -0.811 40.111 40.800 0.204 0.000 1.103 139 D HN 0.005 nan 8.370 nan 0.000 0.476 140 G N 0.016 108.945 108.800 0.216 0.000 2.551 140 G HA2 0.229 4.181 3.960 -0.015 0.000 0.216 140 G HA3 0.229 4.181 3.960 -0.015 0.000 0.216 140 G C 0.537 175.632 174.900 0.326 0.000 1.137 140 G CA 0.198 45.443 45.100 0.242 0.000 0.798 140 G HN 0.288 nan 8.290 nan 0.000 0.536 141 L N -0.545 120.845 121.223 0.278 0.000 2.350 141 L HA 0.773 5.104 4.340 -0.015 0.000 0.260 141 L C -0.798 176.098 176.870 0.043 0.000 1.015 141 L CA -1.240 53.763 54.840 0.272 0.000 0.821 141 L CB 2.531 44.653 42.059 0.105 0.000 1.370 141 L HN -0.023 nan 8.230 nan 0.000 0.416 142 A N 1.557 124.313 122.820 -0.108 0.000 2.385 142 A HA 0.749 5.060 4.320 -0.015 0.000 0.290 142 A C -1.223 176.214 177.584 -0.245 0.000 1.094 142 A CA -0.430 51.343 52.037 -0.440 0.000 0.729 142 A CB 1.520 19.928 19.000 -0.986 0.000 1.194 142 A HN 0.323 nan 8.150 nan 0.000 0.442 143 V N 3.193 122.836 119.914 -0.452 0.000 2.448 143 V HA 0.442 4.553 4.120 -0.015 0.000 0.295 143 V C -0.540 175.373 176.094 -0.302 0.000 1.025 143 V CA -0.555 61.479 62.300 -0.444 0.000 0.859 143 V CB 1.427 32.636 31.823 -1.023 0.000 0.988 143 V HN 0.812 nan 8.190 nan 0.000 0.431 144 L N 4.936 126.124 121.223 -0.058 0.000 2.257 144 L HA 0.823 5.154 4.340 -0.015 0.000 0.290 144 L C 0.518 177.434 176.870 0.076 0.000 1.044 144 L CA 0.378 55.223 54.840 0.009 0.000 0.810 144 L CB 0.892 42.985 42.059 0.057 0.000 1.193 144 L HN 0.726 nan 8.230 nan 0.000 0.425 145 G N 5.661 114.532 108.800 0.119 0.000 2.416 145 G HA2 0.644 4.595 3.960 -0.015 0.000 0.324 145 G HA3 0.644 4.595 3.960 -0.015 0.000 0.324 145 G C -1.232 173.629 174.900 -0.065 0.000 1.194 145 G CA -0.344 44.844 45.100 0.147 0.000 0.922 145 G HN 0.469 nan 8.290 nan 0.000 0.467 146 I N 1.718 122.244 120.570 -0.073 0.000 2.466 146 I HA 0.385 4.546 4.170 -0.015 0.000 0.289 146 I C -0.671 175.371 176.117 -0.125 0.000 1.026 146 I CA -0.565 60.664 61.300 -0.119 0.000 1.078 146 I CB 1.750 39.748 38.000 -0.004 0.000 1.249 146 I HN 0.285 nan 8.210 nan 0.000 0.429 147 F N 5.870 125.807 119.950 -0.022 0.000 2.418 147 F HA 0.437 4.954 4.527 -0.017 0.000 0.341 147 F C -0.041 175.691 175.800 -0.112 0.000 1.120 147 F CA -0.310 57.591 58.000 -0.164 0.000 1.232 147 F CB 0.501 39.065 39.000 -0.727 0.000 1.175 147 F HN 0.108 nan 8.300 nan 0.000 0.569 148 L N 3.046 124.401 121.223 0.221 0.000 2.333 148 L HA 0.441 4.772 4.340 -0.015 0.000 0.280 148 L C -0.467 176.532 176.870 0.214 0.000 1.004 148 L CA -0.731 54.224 54.840 0.193 0.000 0.820 148 L CB 1.693 43.894 42.059 0.238 0.000 1.247 148 L HN 0.595 nan 8.230 nan 0.000 0.416 149 K N 2.068 122.575 120.400 0.178 0.000 2.318 149 K HA 0.785 5.096 4.320 -0.015 0.000 0.249 149 K C -1.069 175.600 176.600 0.115 0.000 0.942 149 K CA -0.925 55.492 56.287 0.217 0.000 0.808 149 K CB 1.959 34.630 32.500 0.285 0.000 1.189 149 K HN 0.135 nan 8.250 nan 0.000 0.428 150 V N 2.113 122.078 119.914 0.086 0.000 2.585 150 V HA 0.412 4.523 4.120 -0.015 0.000 0.296 150 V C 0.795 176.909 176.094 0.032 0.000 1.035 150 V CA 1.146 63.468 62.300 0.038 0.000 1.084 150 V CB 0.200 32.036 31.823 0.022 0.000 0.953 150 V HN 1.094 nan 8.190 nan 0.000 0.483 151 G N 3.580 112.389 108.800 0.016 0.000 2.623 151 G HA2 0.209 4.160 3.960 -0.015 0.000 0.085 151 G HA3 0.209 4.160 3.960 -0.015 0.000 0.085 151 G C -0.437 174.465 174.900 0.004 0.000 1.116 151 G CA -0.155 44.953 45.100 0.014 0.000 1.200 151 G HN 0.583 nan 8.290 nan 0.000 0.556 152 S N 0.800 116.505 115.700 0.008 0.000 2.576 152 S HA 0.586 5.047 4.470 -0.015 0.000 0.276 152 S C 0.768 175.369 174.600 0.001 0.000 1.339 152 S CA 0.241 58.444 58.200 0.004 0.000 1.039 152 S CB 1.225 64.430 63.200 0.008 0.000 0.902 152 S HN 1.342 nan 8.310 nan 0.000 0.516 153 A N 2.057 124.874 122.820 -0.004 0.000 2.483 153 A HA 0.329 4.641 4.320 -0.015 0.000 0.238 153 A C 0.256 177.847 177.584 0.010 0.000 1.070 153 A CA -0.046 51.987 52.037 -0.007 0.000 0.770 153 A CB -0.011 18.983 19.000 -0.010 0.000 1.008 153 A HN 0.591 nan 8.150 nan 0.000 0.497 154 K N 2.687 123.097 120.400 0.018 0.000 2.281 154 K HA 0.456 4.767 4.320 -0.015 0.000 0.272 154 K C -2.238 174.397 176.600 0.059 0.000 1.048 154 K CA -2.106 54.207 56.287 0.044 0.000 0.898 154 K CB 1.094 33.632 32.500 0.063 0.000 1.128 154 K HN 0.292 nan 8.250 nan 0.000 0.460 155 P HA -0.116 nan 4.420 nan 0.000 0.216 155 P C 0.843 178.200 177.300 0.096 0.000 1.153 155 P CA 1.226 64.362 63.100 0.060 0.000 0.858 155 P CB 0.245 31.969 31.700 0.041 0.000 0.789 156 G N -0.911 107.953 108.800 0.107 0.000 2.625 156 G HA2 -0.160 3.792 3.960 -0.015 0.000 0.214 156 G HA3 -0.160 3.792 3.960 -0.015 0.000 0.214 156 G C 1.238 176.330 174.900 0.319 0.000 1.132 156 G CA 0.140 45.333 45.100 0.154 0.000 0.782 156 G HN 0.234 nan 8.290 nan 0.000 0.538 157 L N -0.520 120.863 121.223 0.268 0.000 2.554 157 L HA 0.349 4.680 4.340 -0.015 0.000 0.225 157 L C 2.397 179.415 176.870 0.246 0.000 1.104 157 L CA 0.794 55.820 54.840 0.309 0.000 0.866 157 L CB 0.181 42.361 42.059 0.202 0.000 1.047 157 L HN 0.116 nan 8.230 nan 0.000 0.468 158 Q N 0.415 120.328 119.800 0.189 0.000 2.124 158 Q HA -0.255 4.076 4.340 -0.015 0.000 0.202 158 Q C 2.220 178.323 176.000 0.171 0.000 0.977 158 Q CA 1.908 57.792 55.803 0.134 0.000 0.850 158 Q CB -0.180 28.615 28.738 0.094 0.000 0.901 158 Q HN 0.514 nan 8.270 nan 0.000 0.429 159 K N -0.983 119.579 120.400 0.269 0.000 2.097 159 K HA -0.119 4.192 4.320 -0.015 0.000 0.206 159 K C 1.762 178.555 176.600 0.322 0.000 1.049 159 K CA 1.356 57.821 56.287 0.297 0.000 0.933 159 K CB 0.023 32.774 32.500 0.419 0.000 0.717 159 K HN 0.120 nan 8.250 nan 0.000 0.442 160 V N 0.459 120.547 119.914 0.289 0.000 2.270 160 V HA -0.215 3.896 4.120 -0.015 0.000 0.245 160 V C 2.265 178.353 176.094 -0.010 0.000 1.043 160 V CA 1.499 63.865 62.300 0.111 0.000 1.014 160 V CB -0.219 31.686 31.823 0.135 0.000 0.645 160 V HN 0.146 nan 8.190 nan 0.000 0.447 161 V N 0.363 120.305 119.914 0.048 0.000 2.490 161 V HA -0.245 3.866 4.120 -0.015 0.000 0.250 161 V C 2.047 178.118 176.094 -0.039 0.000 1.061 161 V CA 2.058 64.351 62.300 -0.012 0.000 1.064 161 V CB -0.674 31.144 31.823 -0.009 0.000 0.670 161 V HN 0.578 nan 8.190 nan 0.000 0.461 162 D N -1.011 119.396 120.400 0.012 0.000 2.348 162 D HA -0.055 4.577 4.640 -0.015 0.000 0.216 162 D C 1.659 177.957 176.300 -0.003 0.000 0.970 162 D CA 0.703 54.709 54.000 0.011 0.000 0.889 162 D CB 0.445 41.273 40.800 0.046 0.000 0.912 162 D HN 0.373 nan 8.370 nan 0.000 0.524 163 V N 0.156 120.055 119.914 -0.025 0.000 3.643 163 V HA 0.090 4.201 4.120 -0.015 0.000 0.280 163 V C 1.744 177.743 176.094 -0.157 0.000 1.351 163 V CA 0.150 62.419 62.300 -0.052 0.000 1.073 163 V CB -0.014 31.821 31.823 0.020 0.000 0.863 163 V HN 0.115 nan 8.190 nan 0.000 0.436 164 L N -0.137 120.953 121.223 -0.221 0.000 2.349 164 L HA -0.134 4.197 4.340 -0.015 0.000 0.220 164 L C 2.053 178.818 176.870 -0.174 0.000 1.130 164 L CA 1.320 55.991 54.840 -0.282 0.000 0.791 164 L CB -0.633 41.231 42.059 -0.325 0.000 0.918 164 L HN 0.372 nan 8.230 nan 0.000 0.444 165 D N -0.071 120.259 120.400 -0.117 0.000 2.144 165 D HA -0.136 4.495 4.640 -0.015 0.000 0.199 165 D C 2.266 178.522 176.300 -0.072 0.000 0.984 165 D CA 1.748 55.701 54.000 -0.079 0.000 0.834 165 D CB 0.063 40.831 40.800 -0.054 0.000 0.955 165 D HN 0.394 nan 8.370 nan 0.000 0.465 166 S N 0.301 115.954 115.700 -0.079 0.000 2.603 166 S HA -0.009 4.453 4.470 -0.015 0.000 0.220 166 S C 1.369 175.923 174.600 -0.076 0.000 0.967 166 S CA -0.155 58.006 58.200 -0.065 0.000 0.920 166 S CB -0.523 62.646 63.200 -0.052 0.000 0.773 166 S HN 0.440 nan 8.310 nan 0.000 0.529 167 I N -2.816 117.692 120.570 -0.102 0.000 2.860 167 I HA 0.499 4.660 4.170 -0.015 0.000 0.331 167 I C 0.740 176.807 176.117 -0.083 0.000 1.447 167 I CA -0.762 60.481 61.300 -0.096 0.000 0.847 167 I CB 0.546 38.468 38.000 -0.131 0.000 1.938 167 I HN -0.088 nan 8.210 nan 0.000 0.564 168 K N 1.630 121.993 120.400 -0.062 0.000 2.057 168 K HA -0.020 4.291 4.320 -0.015 0.000 0.206 168 K C 0.889 177.480 176.600 -0.015 0.000 1.050 168 K CA 1.893 58.154 56.287 -0.043 0.000 0.935 168 K CB 0.151 32.631 32.500 -0.033 0.000 0.715 168 K HN 0.720 nan 8.250 nan 0.000 0.439 169 T N -1.361 113.188 114.554 -0.009 0.000 2.945 169 T HA 0.203 4.544 4.350 -0.015 0.000 0.286 169 T C -0.492 174.215 174.700 0.012 0.000 1.025 169 T CA -1.051 61.056 62.100 0.011 0.000 1.039 169 T CB 1.677 70.553 68.868 0.013 0.000 1.068 169 T HN 0.049 nan 8.240 nan 0.000 0.497 170 K N 0.525 120.944 120.400 0.031 0.000 2.437 170 K HA 0.265 4.576 4.320 -0.015 0.000 0.277 170 K C 1.252 177.854 176.600 0.002 0.000 1.073 170 K CA 1.181 57.483 56.287 0.025 0.000 1.105 170 K CB -0.864 31.662 32.500 0.043 0.000 0.881 170 K HN 1.095 nan 8.250 nan 0.000 0.475 171 G N 3.539 112.332 108.800 -0.013 0.000 2.284 171 G HA2 -0.208 3.743 3.960 -0.015 0.000 0.201 171 G HA3 -0.208 3.743 3.960 -0.015 0.000 0.201 171 G C -0.427 174.457 174.900 -0.026 0.000 0.998 171 G CA -0.297 44.792 45.100 -0.020 0.000 0.651 171 G HN 0.586 nan 8.290 nan 0.000 0.489 172 K N 1.180 121.564 120.400 -0.028 0.000 2.154 172 K HA 0.630 4.941 4.320 -0.015 0.000 0.264 172 K C 0.340 176.910 176.600 -0.050 0.000 1.008 172 K CA 0.436 56.702 56.287 -0.036 0.000 0.937 172 K CB 1.438 33.916 32.500 -0.037 0.000 1.002 172 K HN 0.567 nan 8.250 nan 0.000 0.469 173 S N -0.577 115.092 115.700 -0.051 0.000 2.671 173 S HA 0.857 5.318 4.470 -0.015 0.000 0.277 173 S C -1.474 173.093 174.600 -0.055 0.000 1.165 173 S CA -0.997 57.164 58.200 -0.064 0.000 0.822 173 S CB 2.053 65.219 63.200 -0.057 0.000 1.150 173 S HN 0.758 nan 8.310 nan 0.000 0.479 174 A N 0.555 123.341 122.820 -0.056 0.000 2.605 174 A HA 0.677 4.988 4.320 -0.015 0.000 0.294 174 A C -1.628 175.960 177.584 0.008 0.000 1.062 174 A CA -0.800 51.222 52.037 -0.024 0.000 0.682 174 A CB 0.725 19.710 19.000 -0.025 0.000 1.278 174 A HN 0.783 nan 8.150 nan 0.000 0.410 175 D N -0.173 120.244 120.400 0.029 0.000 2.423 175 D HA 0.435 5.066 4.640 -0.015 0.000 0.238 175 D C -0.762 175.626 176.300 0.148 0.000 1.142 175 D CA 1.580 55.611 54.000 0.051 0.000 0.884 175 D CB 0.302 41.116 40.800 0.024 0.000 1.199 175 D HN 0.412 nan 8.370 nan 0.000 0.438 176 F N 1.678 121.577 119.950 -0.084 0.000 2.883 176 F HA 0.139 4.646 4.527 -0.034 0.000 0.383 176 F C -0.448 175.308 175.800 -0.072 0.000 1.342 176 F CA -0.450 57.499 58.000 -0.086 0.000 1.150 176 F CB 0.204 39.118 39.000 -0.143 0.000 2.189 176 F HN 0.249 nan 8.300 nan 0.000 0.593 177 T N -1.290 113.171 114.554 -0.156 0.000 2.918 177 T HA 0.368 4.710 4.350 -0.015 0.000 0.283 177 T C 0.494 175.090 174.700 -0.174 0.000 1.001 177 T CA -0.043 61.977 62.100 -0.133 0.000 1.041 177 T CB 1.347 70.175 68.868 -0.066 0.000 1.028 177 T HN 0.527 nan 8.240 nan 0.000 0.511 178 N N -1.046 117.605 118.700 -0.082 0.000 2.776 178 N HA -0.177 4.554 4.740 -0.015 0.000 0.249 178 N C -1.122 174.373 175.510 -0.024 0.000 1.111 178 N CA 0.349 53.372 53.050 -0.045 0.000 0.711 178 N CB -1.586 36.867 38.487 -0.056 0.000 1.065 178 N HN 0.648 nan 8.380 nan 0.000 0.556 179 F N 1.517 121.386 119.950 -0.135 0.000 2.411 179 F HA 0.337 4.852 4.527 -0.019 0.000 0.350 179 F C 0.161 176.062 175.800 0.169 0.000 1.114 179 F CA -0.951 57.033 58.000 -0.027 0.000 1.135 179 F CB 0.785 39.789 39.000 0.007 0.000 1.120 179 F HN -0.060 nan 8.300 nan 0.000 0.495 180 D N 8.533 128.565 120.400 -0.613 0.000 2.359 180 D HA 0.242 4.874 4.640 -0.015 0.000 0.230 180 D C -1.748 174.247 176.300 -0.508 0.000 1.118 180 D CA -2.247 51.537 54.000 -0.360 0.000 0.844 180 D CB 1.787 42.448 40.800 -0.231 0.000 1.059 180 D HN 0.329 nan 8.370 nan 0.000 0.493 181 P HA -0.025 nan 4.420 nan 0.000 0.237 181 P C 0.994 178.350 177.300 0.092 0.000 1.178 181 P CA 0.243 63.370 63.100 0.045 0.000 0.766 181 P CB 0.474 32.150 31.700 -0.040 0.000 0.876 182 R N -0.139 120.411 120.500 0.084 0.000 2.189 182 R HA 0.013 4.344 4.340 -0.015 0.000 0.223 182 R C 2.280 178.597 176.300 0.028 0.000 1.092 182 R CA 1.166 57.321 56.100 0.092 0.000 0.989 182 R CB -0.767 29.566 30.300 0.055 0.000 0.876 182 R HN 0.224 nan 8.270 nan 0.000 0.457 183 G N -0.081 108.706 108.800 -0.021 0.000 3.026 183 G HA2 -0.007 3.944 3.960 -0.015 0.000 0.208 183 G HA3 -0.007 3.944 3.960 -0.015 0.000 0.208 183 G C 0.983 175.921 174.900 0.064 0.000 1.169 183 G CA -0.034 45.067 45.100 0.001 0.000 0.788 183 G HN 0.162 nan 8.290 nan 0.000 0.533 184 L N -0.042 121.227 121.223 0.078 0.000 2.858 184 L HA 0.415 4.747 4.340 -0.015 0.000 0.251 184 L C 0.260 177.172 176.870 0.069 0.000 1.149 184 L CA -0.124 54.777 54.840 0.101 0.000 0.955 184 L CB 0.315 42.427 42.059 0.087 0.000 1.289 184 L HN 0.042 nan 8.230 nan 0.000 0.542 185 L N 1.380 122.634 121.223 0.051 0.000 2.357 185 L HA 0.425 4.756 4.340 -0.015 0.000 0.273 185 L C -1.802 175.078 176.870 0.016 0.000 1.080 185 L CA -1.725 53.131 54.840 0.026 0.000 0.803 185 L CB 0.759 42.821 42.059 0.004 0.000 1.174 185 L HN -0.138 nan 8.230 nan 0.000 0.443 186 P HA 0.098 nan 4.420 nan 0.000 0.297 186 P C 0.109 177.399 177.300 -0.016 0.000 1.303 186 P CA -0.418 62.682 63.100 -0.001 0.000 0.753 186 P CB 1.103 32.800 31.700 -0.005 0.000 1.281 187 E N -0.483 119.703 120.200 -0.022 0.000 2.051 187 E HA -0.039 4.302 4.350 -0.015 0.000 0.189 187 E C 0.703 177.277 176.600 -0.044 0.000 0.979 187 E CA 0.438 56.820 56.400 -0.030 0.000 0.803 187 E CB -0.026 29.657 29.700 -0.029 0.000 0.761 187 E HN 0.364 nan 8.360 nan 0.000 0.451 188 S N -0.448 115.217 115.700 -0.058 0.000 2.616 188 S HA 0.279 4.740 4.470 -0.015 0.000 0.277 188 S C 0.354 174.912 174.600 -0.069 0.000 1.234 188 S CA -0.655 57.499 58.200 -0.076 0.000 1.028 188 S CB 1.011 64.140 63.200 -0.117 0.000 0.988 188 S HN 0.292 nan 8.310 nan 0.000 0.522 189 L N 2.592 123.782 121.223 -0.054 0.000 2.965 189 L HA 0.335 4.666 4.340 -0.015 0.000 0.254 189 L C -0.276 176.624 176.870 0.051 0.000 1.220 189 L CA -0.348 54.487 54.840 -0.009 0.000 1.023 189 L CB 0.060 42.119 42.059 0.000 0.000 1.355 189 L HN 0.553 nan 8.230 nan 0.000 0.545 190 D N 1.076 121.428 120.400 -0.078 0.000 2.382 190 D HA 0.241 4.872 4.640 -0.015 0.000 0.240 190 D C -0.428 175.843 176.300 -0.048 0.000 1.146 190 D CA 0.694 54.607 54.000 -0.146 0.000 0.897 190 D CB 0.849 41.340 40.800 -0.516 0.000 1.197 190 D HN 0.113 nan 8.370 nan 0.000 0.432 191 Y N -2.078 118.220 120.300 -0.003 0.000 2.670 191 Y HA 0.604 5.145 4.550 -0.015 0.000 0.334 191 Y C -1.614 174.325 175.900 0.065 0.000 1.185 191 Y CA -1.446 56.654 58.100 0.000 0.000 1.053 191 Y CB 1.053 39.539 38.460 0.042 0.000 1.298 191 Y HN 0.237 nan 8.280 nan 0.000 0.459 192 W N 0.808 122.383 121.300 0.458 0.000 2.689 192 W HA 0.655 5.305 4.660 -0.016 0.000 0.340 192 W C -0.825 175.953 176.519 0.432 0.000 1.060 192 W CA -0.750 56.798 57.345 0.338 0.000 1.218 192 W CB 2.329 31.959 29.460 0.283 0.000 1.410 192 W HN 0.722 nan 8.180 nan 0.000 0.528 193 T N 2.835 117.751 114.554 0.603 0.000 2.956 193 T HA 0.635 4.977 4.350 -0.015 0.000 0.312 193 T C -1.781 173.192 174.700 0.455 0.000 1.151 193 T CA -0.217 62.167 62.100 0.472 0.000 1.024 193 T CB 1.188 70.285 68.868 0.383 0.000 1.140 193 T HN 0.317 nan 8.240 nan 0.000 0.473 194 Y N 2.157 122.598 120.300 0.235 0.000 2.641 194 Y HA 0.751 5.292 4.550 -0.015 0.000 0.333 194 Y C -3.290 172.744 175.900 0.223 0.000 1.174 194 Y CA -2.404 55.810 58.100 0.189 0.000 1.057 194 Y CB 0.620 39.171 38.460 0.152 0.000 1.322 194 Y HN 0.404 nan 8.280 nan 0.000 0.457 195 P HA 0.521 nan 4.420 nan 0.000 0.286 195 P C -0.455 176.909 177.300 0.107 0.000 1.269 195 P CA 0.429 63.556 63.100 0.046 0.000 0.787 195 P CB 1.938 33.703 31.700 0.108 0.000 0.920 196 G N 1.683 110.549 108.800 0.110 0.000 2.896 196 G HA2 0.635 4.586 3.960 -0.015 0.000 0.247 196 G HA3 0.635 4.586 3.960 -0.015 0.000 0.247 196 G C -0.883 174.175 174.900 0.264 0.000 1.187 196 G CA -0.244 45.020 45.100 0.273 0.000 0.837 196 G HN 0.660 nan 8.290 nan 0.000 0.559 197 S N -1.612 114.313 115.700 0.375 0.000 2.840 197 S HA 0.733 5.194 4.470 -0.015 0.000 0.307 197 S C -0.618 174.190 174.600 0.347 0.000 1.180 197 S CA -0.772 57.581 58.200 0.255 0.000 0.846 197 S CB 0.811 64.105 63.200 0.157 0.000 1.233 197 S HN 0.613 nan 8.310 nan 0.000 0.548 198 L N 1.404 122.732 121.223 0.175 0.000 2.452 198 L HA 0.332 4.664 4.340 -0.015 0.000 0.267 198 L C 1.670 178.657 176.870 0.195 0.000 1.188 198 L CA 0.015 54.958 54.840 0.172 0.000 0.821 198 L CB 0.893 42.968 42.059 0.027 0.000 1.102 198 L HN 1.094 nan 8.230 nan 0.000 0.470 199 T N -3.722 110.994 114.554 0.269 0.000 3.086 199 T HA 0.079 4.420 4.350 -0.015 0.000 0.250 199 T C 0.509 175.292 174.700 0.139 0.000 1.074 199 T CA 0.126 62.372 62.100 0.243 0.000 0.988 199 T CB -0.236 68.821 68.868 0.314 0.000 0.988 199 T HN 0.721 nan 8.240 nan 0.000 0.530 200 T N -0.857 113.635 114.554 -0.105 0.000 2.906 200 T HA 0.648 4.989 4.350 -0.015 0.000 0.295 200 T C -3.379 170.745 174.700 -0.959 0.000 1.061 200 T CA -2.392 59.344 62.100 -0.607 0.000 1.000 200 T CB 1.776 70.378 68.868 -0.443 0.000 1.103 200 T HN -0.231 nan 8.240 nan 0.000 0.486 201 P HA 0.123 nan 4.420 nan 0.000 0.266 201 P C -1.524 175.100 177.300 -1.128 0.000 1.193 201 P CA -1.035 60.979 63.100 -1.810 0.000 0.770 201 P CB 0.083 30.131 31.700 -2.753 0.000 0.836 202 P HA -0.001 nan 4.420 nan 0.000 0.244 202 P C 0.235 177.176 177.300 -0.599 0.000 1.211 202 P CA 0.438 63.007 63.100 -0.885 0.000 0.760 202 P CB -0.143 31.357 31.700 -0.333 0.000 0.961 203 L N -2.783 118.138 121.223 -0.505 0.000 3.839 203 L HA -0.208 4.123 4.340 -0.015 0.000 0.416 203 L C 0.381 177.185 176.870 -0.110 0.000 1.195 203 L CA 0.025 54.713 54.840 -0.254 0.000 0.946 203 L CB -2.306 39.620 42.059 -0.223 0.000 1.891 203 L HN 0.084 nan 8.230 nan 0.000 0.963 204 L N 0.722 121.879 121.223 -0.109 0.000 2.490 204 L HA -0.001 4.330 4.340 -0.015 0.000 0.274 204 L C 1.277 178.137 176.870 -0.016 0.000 1.201 204 L CA 0.441 55.245 54.840 -0.060 0.000 0.869 204 L CB 0.149 42.157 42.059 -0.085 0.000 1.123 204 L HN 0.158 nan 8.230 nan 0.000 0.484 205 E N 2.616 122.818 120.200 0.002 0.000 2.110 205 E HA 0.070 4.411 4.350 -0.015 0.000 0.300 205 E C 0.151 176.759 176.600 0.013 0.000 1.278 205 E CA -0.237 56.183 56.400 0.032 0.000 1.365 205 E CB 0.032 29.760 29.700 0.046 0.000 1.283 205 E HN 0.712 nan 8.360 nan 0.000 0.490 206 C N -1.127 118.170 119.300 -0.005 0.000 2.976 206 C HA 0.446 4.898 4.460 -0.015 0.000 0.274 206 C C 0.340 175.315 174.990 -0.026 0.000 1.487 206 C CA -0.694 58.310 59.018 -0.023 0.000 1.789 206 C CB -1.095 26.604 27.740 -0.068 0.000 2.771 206 C HN 0.130 nan 8.230 nan 0.000 0.551 207 V N 1.396 121.285 119.914 -0.043 0.000 2.555 207 V HA 0.526 4.637 4.120 -0.015 0.000 0.302 207 V C 0.004 175.988 176.094 -0.183 0.000 1.038 207 V CA 0.191 62.390 62.300 -0.168 0.000 0.887 207 V CB 1.938 33.544 31.823 -0.363 0.000 0.991 207 V HN 0.424 nan 8.190 nan 0.000 0.434 208 T N 3.971 118.376 114.554 -0.250 0.000 2.753 208 T HA 0.349 4.691 4.350 -0.015 0.000 0.297 208 T C -0.661 173.847 174.700 -0.320 0.000 0.981 208 T CA -0.066 61.908 62.100 -0.210 0.000 0.956 208 T CB 0.193 68.948 68.868 -0.188 0.000 0.936 208 T HN 0.558 nan 8.240 nan 0.000 0.463 209 W N 3.426 124.524 121.300 -0.337 0.000 2.315 209 W HA 0.583 5.233 4.660 -0.017 0.000 0.316 209 W C -0.378 176.036 176.519 -0.176 0.000 1.211 209 W CA -0.765 56.393 57.345 -0.311 0.000 1.201 209 W CB 0.610 29.760 29.460 -0.517 0.000 1.184 209 W HN 0.376 nan 8.180 nan 0.000 0.544 210 I N 4.268 124.910 120.570 0.120 0.000 2.476 210 I HA 0.202 4.363 4.170 -0.015 0.000 0.281 210 I C -0.752 175.456 176.117 0.151 0.000 1.040 210 I CA -0.740 60.599 61.300 0.065 0.000 1.094 210 I CB 1.209 39.083 38.000 -0.210 0.000 1.219 210 I HN -0.030 nan 8.210 nan 0.000 0.450 211 V N 6.621 126.698 119.914 0.273 0.000 2.347 211 V HA 0.421 4.532 4.120 -0.015 0.000 0.280 211 V C 0.364 176.637 176.094 0.298 0.000 1.021 211 V CA -0.764 61.665 62.300 0.214 0.000 0.847 211 V CB 1.379 33.318 31.823 0.193 0.000 0.990 211 V HN 0.446 nan 8.190 nan 0.000 0.444 212 L N 4.248 125.553 121.223 0.136 0.000 2.426 212 L HA 0.267 4.598 4.340 -0.015 0.000 0.271 212 L C 1.686 178.623 176.870 0.112 0.000 1.169 212 L CA 0.009 54.908 54.840 0.097 0.000 0.836 212 L CB 0.547 42.621 42.059 0.025 0.000 1.112 212 L HN 0.707 nan 8.230 nan 0.000 0.465 213 K N 2.147 122.476 120.400 -0.119 0.000 2.103 213 K HA -0.065 4.246 4.320 -0.015 0.000 0.204 213 K C 0.627 177.208 176.600 -0.032 0.000 1.052 213 K CA 0.867 56.999 56.287 -0.258 0.000 0.945 213 K CB 0.266 32.300 32.500 -0.777 0.000 0.722 213 K HN 0.611 nan 8.250 nan 0.000 0.443 214 E N 2.349 122.506 120.200 -0.072 0.000 2.194 214 E HA 0.162 4.503 4.350 -0.015 0.000 0.284 214 E C -2.409 174.207 176.600 0.027 0.000 1.035 214 E CA -2.442 53.943 56.400 -0.026 0.000 0.836 214 E CB 1.126 30.786 29.700 -0.066 0.000 1.070 214 E HN 0.136 nan 8.360 nan 0.000 0.401 215 P HA 0.221 nan 4.420 nan 0.000 0.282 215 P C -0.277 177.045 177.300 0.037 0.000 1.259 215 P CA -0.473 62.643 63.100 0.026 0.000 0.826 215 P CB 1.052 32.705 31.700 -0.079 0.000 1.064 216 I N -2.017 118.585 120.570 0.054 0.000 2.677 216 I HA 0.542 4.704 4.170 -0.015 0.000 0.305 216 I C 0.135 176.293 176.117 0.069 0.000 0.988 216 I CA -0.689 60.648 61.300 0.061 0.000 1.260 216 I CB 1.516 39.564 38.000 0.080 0.000 1.410 216 I HN 0.148 nan 8.210 nan 0.000 0.523 217 S N 3.942 119.676 115.700 0.058 0.000 2.462 217 S HA 0.713 5.174 4.470 -0.015 0.000 0.294 217 S C -0.463 174.160 174.600 0.039 0.000 1.144 217 S CA -0.546 57.685 58.200 0.052 0.000 1.088 217 S CB 0.912 64.136 63.200 0.041 0.000 1.009 217 S HN 0.721 nan 8.310 nan 0.000 0.484 218 V N 2.573 122.501 119.914 0.024 0.000 3.040 218 V HA 0.888 5.000 4.120 -0.015 0.000 0.312 218 V C 0.028 176.100 176.094 -0.036 0.000 1.115 218 V CA -0.941 61.350 62.300 -0.016 0.000 0.998 218 V CB 1.402 33.193 31.823 -0.054 0.000 1.042 218 V HN 0.911 nan 8.190 nan 0.000 0.433 219 S N 0.952 116.615 115.700 -0.061 0.000 2.632 219 S HA 0.335 4.796 4.470 -0.015 0.000 0.271 219 S C 1.345 175.890 174.600 -0.092 0.000 1.260 219 S CA 0.360 58.524 58.200 -0.060 0.000 1.010 219 S CB 1.324 64.493 63.200 -0.053 0.000 0.965 219 S HN 1.460 nan 8.310 nan 0.000 0.534 220 S N 0.881 116.541 115.700 -0.068 0.000 2.370 220 S HA -0.167 4.294 4.470 -0.015 0.000 0.226 220 S C 1.515 176.053 174.600 -0.104 0.000 1.033 220 S CA 1.807 59.963 58.200 -0.074 0.000 1.011 220 S CB -0.841 62.333 63.200 -0.044 0.000 0.852 220 S HN 0.811 nan 8.310 nan 0.000 0.457 221 E N 0.985 121.128 120.200 -0.094 0.000 2.153 221 E HA -0.109 4.232 4.350 -0.015 0.000 0.194 221 E C 2.353 178.858 176.600 -0.158 0.000 0.988 221 E CA 1.219 57.558 56.400 -0.102 0.000 0.811 221 E CB -0.178 29.479 29.700 -0.072 0.000 0.746 221 E HN 0.656 nan 8.360 nan 0.000 0.466 222 Q N -0.113 119.567 119.800 -0.200 0.000 2.049 222 Q HA -0.078 4.253 4.340 -0.015 0.000 0.198 222 Q C 2.253 177.911 176.000 -0.571 0.000 0.971 222 Q CA 1.402 57.019 55.803 -0.312 0.000 0.833 222 Q CB 0.047 28.618 28.738 -0.278 0.000 0.896 222 Q HN 0.200 nan 8.270 nan 0.000 0.434 223 V N 1.222 120.806 119.914 -0.550 0.000 2.427 223 V HA -0.230 3.881 4.120 -0.015 0.000 0.248 223 V C 2.188 178.012 176.094 -0.450 0.000 1.051 223 V CA 1.274 63.155 62.300 -0.699 0.000 1.048 223 V CB -0.534 31.074 31.823 -0.358 0.000 0.666 223 V HN 0.333 nan 8.190 nan 0.000 0.456 224 L N -0.417 120.650 121.223 -0.260 0.000 2.187 224 L HA -0.220 4.112 4.340 -0.015 0.000 0.213 224 L C 2.566 179.352 176.870 -0.140 0.000 1.100 224 L CA 1.647 56.400 54.840 -0.144 0.000 0.765 224 L CB -0.390 41.611 42.059 -0.096 0.000 0.904 224 L HN 0.319 nan 8.230 nan 0.000 0.437 225 K N -1.242 119.039 120.400 -0.199 0.000 2.228 225 K HA -0.083 4.228 4.320 -0.015 0.000 0.202 225 K C 1.956 178.513 176.600 -0.072 0.000 1.051 225 K CA 0.697 56.907 56.287 -0.128 0.000 0.960 225 K CB 0.015 32.438 32.500 -0.128 0.000 0.743 225 K HN 0.099 nan 8.250 nan 0.000 0.458 226 F N 1.619 121.308 119.950 -0.434 0.000 2.171 226 F HA -0.100 4.411 4.527 -0.027 0.000 0.300 226 F C 1.834 177.344 175.800 -0.484 0.000 1.090 226 F CA 1.147 58.693 58.000 -0.756 0.000 1.293 226 F CB -0.556 37.568 39.000 -1.459 0.000 1.013 226 F HN -0.051 nan 8.300 nan 0.000 0.486 227 R N 0.092 120.558 120.500 -0.057 0.000 2.339 227 R HA -0.071 4.261 4.340 -0.015 0.000 0.199 227 R C 1.650 177.997 176.300 0.078 0.000 1.018 227 R CA 0.475 56.650 56.100 0.125 0.000 1.036 227 R CB -0.192 30.179 30.300 0.119 0.000 0.899 227 R HN 0.256 nan 8.270 nan 0.000 0.473 228 K N 0.171 120.582 120.400 0.018 0.000 2.379 228 K HA 0.115 4.426 4.320 -0.015 0.000 0.194 228 K C 0.410 177.009 176.600 -0.001 0.000 1.031 228 K CA 0.076 56.364 56.287 0.002 0.000 1.037 228 K CB 0.288 32.773 32.500 -0.025 0.000 0.824 228 K HN 0.059 nan 8.250 nan 0.000 0.516 229 L N 1.194 122.424 121.223 0.013 0.000 2.474 229 L HA 0.029 4.361 4.340 -0.015 0.000 0.259 229 L C 0.170 177.030 176.870 -0.016 0.000 1.232 229 L CA 0.064 54.909 54.840 0.009 0.000 0.821 229 L CB 0.283 42.384 42.059 0.069 0.000 1.108 229 L HN 0.139 nan 8.230 nan 0.000 0.495 230 N N -0.731 117.960 118.700 -0.015 0.000 2.319 230 N HA 0.273 5.004 4.740 -0.015 0.000 0.305 230 N C -0.082 175.446 175.510 0.030 0.000 1.103 230 N CA -0.729 52.312 53.050 -0.015 0.000 0.815 230 N CB 1.724 40.231 38.487 0.033 0.000 1.288 230 N HN 0.350 nan 8.380 nan 0.000 0.493 231 F N 0.559 120.559 119.950 0.083 0.000 2.293 231 F HA -0.011 4.511 4.527 -0.008 0.000 0.297 231 F C 1.626 177.448 175.800 0.036 0.000 1.089 231 F CA 0.270 58.311 58.000 0.068 0.000 1.377 231 F CB -0.245 38.799 39.000 0.074 0.000 1.051 231 F HN 0.493 nan 8.300 nan 0.000 0.511 232 N N 0.615 119.451 118.700 0.227 0.000 2.381 232 N HA 0.211 4.942 4.740 -0.015 0.000 0.254 232 N C 0.426 175.983 175.510 0.078 0.000 1.264 232 N CA 0.278 53.403 53.050 0.125 0.000 0.942 232 N CB 0.681 39.229 38.487 0.102 0.000 1.190 232 N HN 0.094 nan 8.380 nan 0.000 0.495 233 G N -0.914 107.917 108.800 0.052 0.000 2.522 233 G HA2 0.181 4.133 3.960 -0.015 0.000 0.304 233 G HA3 0.181 4.133 3.960 -0.015 0.000 0.304 233 G C -0.643 174.273 174.900 0.027 0.000 1.210 233 G CA -0.623 44.496 45.100 0.032 0.000 0.960 233 G HN 0.739 nan 8.290 nan 0.000 0.497 234 E N -0.526 119.684 120.200 0.017 0.000 2.480 234 E HA 0.354 4.695 4.350 -0.015 0.000 0.258 234 E C 1.041 177.649 176.600 0.014 0.000 0.984 234 E CA 1.020 57.428 56.400 0.013 0.000 0.930 234 E CB -0.066 29.637 29.700 0.006 0.000 0.936 234 E HN 1.147 nan 8.360 nan 0.000 0.466 235 G N 3.674 112.483 108.800 0.015 0.000 2.248 235 G HA2 -0.242 3.709 3.960 -0.015 0.000 0.252 235 G HA3 -0.242 3.709 3.960 -0.015 0.000 0.252 235 G C -0.348 174.562 174.900 0.018 0.000 1.085 235 G CA 0.294 45.402 45.100 0.014 0.000 0.845 235 G HN 0.571 nan 8.290 nan 0.000 0.494 236 E N -0.981 119.233 120.200 0.024 0.000 2.456 236 E HA 0.469 4.810 4.350 -0.015 0.000 0.276 236 E C -2.830 173.791 176.600 0.034 0.000 0.981 236 E CA -2.283 54.133 56.400 0.027 0.000 0.814 236 E CB 1.312 31.030 29.700 0.030 0.000 1.382 236 E HN 0.039 nan 8.360 nan 0.000 0.459 237 P HA -0.043 nan 4.420 nan 0.000 0.261 237 P C -0.781 176.554 177.300 0.059 0.000 1.203 237 P CA 0.390 63.516 63.100 0.043 0.000 0.767 237 P CB 0.283 32.008 31.700 0.042 0.000 0.785 238 E N 3.373 123.606 120.200 0.055 0.000 2.417 238 E HA -0.029 4.312 4.350 -0.015 0.000 0.261 238 E C -0.526 176.127 176.600 0.089 0.000 1.000 238 E CA 0.369 56.808 56.400 0.065 0.000 0.919 238 E CB 0.325 30.054 29.700 0.049 0.000 0.955 238 E HN 0.404 nan 8.360 nan 0.000 0.455 239 E N 4.711 124.983 120.200 0.120 0.000 2.343 239 E HA 0.196 4.537 4.350 -0.015 0.000 0.260 239 E C -0.788 175.901 176.600 0.148 0.000 0.908 239 E CA -0.425 56.081 56.400 0.177 0.000 0.814 239 E CB 1.205 31.060 29.700 0.258 0.000 1.302 239 E HN 0.498 nan 8.360 nan 0.000 0.408 240 L N 2.935 124.202 121.223 0.073 0.000 2.490 240 L HA 0.141 4.473 4.340 -0.015 0.000 0.274 240 L C 0.798 177.473 176.870 -0.324 0.000 1.201 240 L CA 0.394 55.208 54.840 -0.043 0.000 0.869 240 L CB 0.172 42.247 42.059 0.028 0.000 1.123 240 L HN 0.533 nan 8.230 nan 0.000 0.484 241 M N 5.972 125.245 119.600 -0.545 0.000 3.042 241 M HA 0.268 4.739 4.480 -0.015 0.000 0.283 241 M C -0.750 175.380 176.300 -0.284 0.000 1.473 241 M CA -0.260 54.382 55.300 -1.098 0.000 1.583 241 M CB -0.290 31.988 32.600 -0.538 0.000 1.221 241 M HN 0.477 nan 8.290 nan 0.000 0.518 242 V N 0.219 120.007 119.914 -0.211 0.000 3.078 242 V HA 0.572 4.684 4.120 -0.015 0.000 0.311 242 V C -0.324 175.807 176.094 0.062 0.000 1.138 242 V CA -1.001 61.345 62.300 0.076 0.000 1.007 242 V CB 1.914 33.863 31.823 0.209 0.000 1.045 242 V HN 0.667 nan 8.190 nan 0.000 0.432 243 D N 2.428 122.887 120.400 0.099 0.000 2.705 243 D HA -0.148 4.483 4.640 -0.015 0.000 0.240 243 D C 0.160 176.295 176.300 -0.274 0.000 1.137 243 D CA 1.335 55.409 54.000 0.122 0.000 0.677 243 D CB -0.837 40.034 40.800 0.117 0.000 1.049 243 D HN 1.063 nan 8.370 nan 0.000 0.427 244 N N 0.311 118.783 118.700 -0.380 0.000 2.714 244 N HA 0.077 4.808 4.740 -0.015 0.000 0.298 244 N C -0.152 175.086 175.510 -0.454 0.000 1.298 244 N CA -0.637 51.823 53.050 -0.983 0.000 1.007 244 N CB -0.328 37.703 38.487 -0.761 0.000 1.318 244 N HN 0.421 nan 8.380 nan 0.000 0.516 245 W N -0.421 120.759 121.300 -0.199 0.000 2.761 245 W HA 0.556 5.206 4.660 -0.017 0.000 0.340 245 W C -0.507 176.101 176.519 0.149 0.000 1.072 245 W CA -1.049 56.319 57.345 0.039 0.000 1.215 245 W CB 0.792 30.274 29.460 0.036 0.000 1.420 245 W HN -0.145 nan 8.180 nan 0.000 0.519 246 R N 2.925 123.630 120.500 0.342 0.000 2.368 246 R HA 0.455 4.786 4.340 -0.015 0.000 0.302 246 R C -2.279 174.168 176.300 0.245 0.000 1.002 246 R CA -1.434 54.775 56.100 0.181 0.000 0.929 246 R CB 1.356 31.784 30.300 0.213 0.000 1.073 246 R HN 0.120 nan 8.270 nan 0.000 0.464 247 P HA 0.082 nan 4.420 nan 0.000 0.274 247 P C -1.133 176.208 177.300 0.068 0.000 1.256 247 P CA -0.262 62.956 63.100 0.197 0.000 0.795 247 P CB 0.681 32.440 31.700 0.099 0.000 1.038 248 A N 1.651 124.494 122.820 0.038 0.000 2.483 248 A HA 0.189 4.500 4.320 -0.015 0.000 0.238 248 A C 0.126 177.688 177.584 -0.038 0.000 1.070 248 A CA 0.271 52.286 52.037 -0.037 0.000 0.770 248 A CB -0.322 18.648 19.000 -0.049 0.000 1.008 248 A HN 0.414 nan 8.150 nan 0.000 0.497 249 Q N 0.855 120.622 119.800 -0.055 0.000 2.306 249 Q HA 0.520 4.851 4.340 -0.015 0.000 0.269 249 Q C -2.489 173.485 176.000 -0.042 0.000 1.053 249 Q CA -1.966 53.816 55.803 -0.035 0.000 0.879 249 Q CB 0.652 29.383 28.738 -0.011 0.000 1.344 249 Q HN 0.644 nan 8.270 nan 0.000 0.464 250 P HA 0.006 nan 4.420 nan 0.000 0.268 250 P C 0.447 177.731 177.300 -0.027 0.000 1.204 250 P CA -0.125 62.957 63.100 -0.029 0.000 0.768 250 P CB 0.818 32.506 31.700 -0.020 0.000 0.842 251 L N 3.450 124.649 121.223 -0.040 0.000 2.109 251 L HA -0.004 4.327 4.340 -0.015 0.000 0.207 251 L C 0.793 177.659 176.870 -0.006 0.000 1.086 251 L CA 1.172 55.987 54.840 -0.041 0.000 0.760 251 L CB -0.895 41.126 42.059 -0.064 0.000 0.910 251 L HN 0.439 nan 8.230 nan 0.000 0.437 252 K N 2.238 122.636 120.400 -0.003 0.000 4.418 252 K HA -0.245 4.066 4.320 -0.015 0.000 0.285 252 K C -0.037 176.573 176.600 0.017 0.000 0.874 252 K CA 0.661 56.954 56.287 0.009 0.000 0.844 252 K CB -1.885 30.626 32.500 0.018 0.000 1.691 252 K HN 0.807 nan 8.250 nan 0.000 0.433 253 N N -0.581 118.125 118.700 0.011 0.000 2.708 253 N HA -0.273 4.459 4.740 -0.015 0.000 0.251 253 N C -0.892 174.636 175.510 0.030 0.000 1.017 253 N CA 1.505 54.565 53.050 0.016 0.000 0.742 253 N CB -0.711 37.787 38.487 0.017 0.000 0.943 253 N HN 0.541 nan 8.380 nan 0.000 0.539 254 R N 0.236 120.756 120.500 0.033 0.000 2.598 254 R HA 0.348 4.679 4.340 -0.015 0.000 0.279 254 R C 0.162 176.489 176.300 0.045 0.000 0.984 254 R CA -0.663 55.474 56.100 0.063 0.000 0.999 254 R CB 1.173 31.532 30.300 0.099 0.000 1.114 254 R HN 0.506 nan 8.270 nan 0.000 0.493 255 Q N 1.733 121.574 119.800 0.069 0.000 2.353 255 Q HA 0.455 4.786 4.340 -0.015 0.000 0.268 255 Q C -0.995 175.062 176.000 0.094 0.000 1.045 255 Q CA -0.937 54.899 55.803 0.054 0.000 0.811 255 Q CB 1.916 30.681 28.738 0.045 0.000 1.305 255 Q HN 0.308 nan 8.270 nan 0.000 0.447 256 I N 2.215 122.823 120.570 0.062 0.000 2.331 256 I HA 0.274 4.435 4.170 -0.015 0.000 0.292 256 I C -0.203 176.000 176.117 0.142 0.000 0.998 256 I CA -0.185 61.185 61.300 0.118 0.000 1.267 256 I CB 1.235 39.238 38.000 0.004 0.000 1.386 256 I HN 0.488 nan 8.210 nan 0.000 0.476 257 K N 4.745 125.265 120.400 0.201 0.000 2.156 257 K HA 0.881 5.193 4.320 -0.015 0.000 0.254 257 K C -0.723 175.984 176.600 0.179 0.000 0.950 257 K CA -0.857 55.518 56.287 0.147 0.000 0.849 257 K CB 1.928 34.491 32.500 0.106 0.000 1.100 257 K HN 0.653 nan 8.250 nan 0.000 0.434 258 A N 0.752 123.587 122.820 0.025 0.000 2.342 258 A HA 0.296 4.607 4.320 -0.015 0.000 0.323 258 A C 0.472 177.895 177.584 -0.268 0.000 1.125 258 A CA -0.704 51.202 52.037 -0.217 0.000 0.785 258 A CB 1.014 19.704 19.000 -0.517 0.000 1.221 258 A HN 0.758 nan 8.150 nan 0.000 0.463 259 S N 0.769 116.223 115.700 -0.409 0.000 2.631 259 S HA 0.386 4.847 4.470 -0.015 0.000 0.217 259 S C -0.043 174.579 174.600 0.036 0.000 0.958 259 S CA 0.001 58.037 58.200 -0.273 0.000 0.920 259 S CB -0.977 61.756 63.200 -0.777 0.000 0.776 259 S HN 1.194 nan 8.310 nan 0.000 0.517 260 F N -1.019 118.879 119.950 -0.088 0.000 2.601 260 F HA 0.739 5.258 4.527 -0.014 0.000 0.309 260 F C -0.391 175.192 175.800 -0.361 0.000 1.089 260 F CA -1.641 56.221 58.000 -0.229 0.000 0.940 260 F CB 0.934 39.782 39.000 -0.253 0.000 1.273 260 F HN -0.309 nan 8.300 nan 0.000 0.450 261 K N 0.000 120.076 120.400 -0.540 0.000 2.780 261 K HA 0.000 4.311 4.320 -0.015 0.000 0.191 261 K CA 0.000 55.955 56.287 -0.554 0.000 0.838 261 K CB 0.000 32.179 32.500 -0.535 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543