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 3nc5_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLFSVLSDQF QNNPYAYFSQ LREEDPVHYE ESIDSYFISR YHDVRYILQH DATA SEQUENCE PDIFTTKSLV ERAEPVMRXX XXXXXXXXXX SAKRRIVVRS FIGDALDHLS DATA SEQUENCE PLIKQNAENL LAPYLERGKS DLVNDFGKTF AVCVTMDMLG LDKRDHEKIS DATA SEQUENCE EWHSGVADFI TSISQSPEAR AHSLWCSEQL SQYLMPVIKE RRVNPGSDLI DATA SEQUENCE SILCTSEYXX MALSDKDILA LILNVLLAAT EPADKTLALM IYHLLNNPEQ DATA SEQUENCE MNDVLADRSL VPRAIAETLR YKPPVQLIPR QLSQDTVVGG MEIKKDTIVF DATA SEQUENCE CMIGAANRDP EAFEQPDVFN IHREDLGIKS AFSGAARHLA FGSGIHNCVG DATA SEQUENCE TAFAKNEIEI VANIVLDKMR NIRLEEDFCY AESGLYTRGP VSLLVAFD 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.746 176.600 0.243 0.000 0.988 6 K CA 0.000 56.463 56.287 0.293 0.000 0.838 6 K CB 0.000 32.607 32.500 0.179 0.000 1.064 7 L N 2.090 123.436 121.223 0.205 0.000 2.818 7 L HA 0.314 4.675 4.340 0.035 0.000 0.243 7 L C 0.236 177.212 176.870 0.176 0.000 1.185 7 L CA -0.330 54.596 54.840 0.143 0.000 0.988 7 L CB 0.198 42.312 42.059 0.092 0.000 1.292 7 L HN 0.078 nan 8.230 nan 0.000 0.519 8 F N 0.713 120.713 119.950 0.084 0.000 2.375 8 F HA 0.423 4.972 4.527 0.036 0.000 0.313 8 F C 0.735 176.526 175.800 -0.016 0.000 1.176 8 F CA -0.702 57.293 58.000 -0.008 0.000 1.142 8 F CB 1.083 40.045 39.000 -0.063 0.000 1.275 8 F HN -0.034 nan 8.300 nan 0.000 0.544 9 S N 1.632 116.685 115.700 -1.079 0.000 2.536 9 S HA 0.479 4.970 4.470 0.035 0.000 0.287 9 S C -0.315 173.633 174.600 -1.086 0.000 1.101 9 S CA -0.268 57.460 58.200 -0.788 0.000 0.950 9 S CB 1.119 63.989 63.200 -0.550 0.000 1.056 9 S HN 0.953 nan 8.310 nan 0.000 0.481 10 V N 0.356 119.692 119.914 -0.963 0.000 3.421 10 V HA 0.416 4.557 4.120 0.035 0.000 0.316 10 V C 0.490 175.998 176.094 -0.976 0.000 1.347 10 V CA 0.256 61.729 62.300 -1.377 0.000 1.183 10 V CB -1.254 29.603 31.823 -1.611 0.000 1.092 10 V HN 0.842 nan 8.190 nan 0.000 0.433 11 L N 0.678 121.520 121.223 -0.635 0.000 2.817 11 L HA 0.332 4.693 4.340 0.035 0.000 0.248 11 L C 1.331 178.053 176.870 -0.247 0.000 1.133 11 L CA 0.319 54.938 54.840 -0.369 0.000 0.935 11 L CB 0.334 42.188 42.059 -0.342 0.000 1.266 11 L HN 0.444 nan 8.230 nan 0.000 0.535 12 S N -1.074 114.434 115.700 -0.319 0.000 2.584 12 S HA 0.024 4.516 4.470 0.035 0.000 0.270 12 S C 0.796 175.331 174.600 -0.109 0.000 1.346 12 S CA -0.572 57.478 58.200 -0.250 0.000 1.018 12 S CB 1.004 63.960 63.200 -0.407 0.000 0.899 12 S HN 0.107 nan 8.310 nan 0.000 0.542 13 D N 0.569 120.921 120.400 -0.080 0.000 2.221 13 D HA -0.145 4.516 4.640 0.035 0.000 0.204 13 D C 1.826 178.127 176.300 0.001 0.000 0.982 13 D CA 1.476 55.457 54.000 -0.032 0.000 0.857 13 D CB -0.145 40.637 40.800 -0.030 0.000 0.934 13 D HN 0.722 nan 8.370 nan 0.000 0.475 14 Q N -0.111 119.692 119.800 0.005 0.000 2.046 14 Q HA -0.129 4.232 4.340 0.035 0.000 0.200 14 Q C 1.941 178.021 176.000 0.134 0.000 0.975 14 Q CA 1.105 56.964 55.803 0.093 0.000 0.836 14 Q CB -0.564 28.262 28.738 0.148 0.000 0.896 14 Q HN 0.278 nan 8.270 nan 0.000 0.428 15 F N 0.663 120.559 119.950 -0.091 0.000 2.113 15 F HA -0.121 4.425 4.527 0.032 0.000 0.297 15 F C 2.281 178.051 175.800 -0.049 0.000 1.103 15 F CA 1.786 59.722 58.000 -0.107 0.000 1.248 15 F CB -0.288 38.577 39.000 -0.226 0.000 0.999 15 F HN 0.176 nan 8.300 nan 0.000 0.475 16 Q N 0.089 119.936 119.800 0.077 0.000 2.248 16 Q HA -0.285 4.076 4.340 0.035 0.000 0.208 16 Q C 1.849 177.810 176.000 -0.065 0.000 0.984 16 Q CA 1.690 57.498 55.803 0.008 0.000 0.875 16 Q CB -0.375 28.383 28.738 0.033 0.000 0.910 16 Q HN 0.458 nan 8.270 nan 0.000 0.433 17 N N 0.752 119.424 118.700 -0.046 0.000 2.171 17 N HA -0.122 4.640 4.740 0.035 0.000 0.184 17 N C 0.013 175.486 175.510 -0.062 0.000 1.021 17 N CA 1.100 54.127 53.050 -0.038 0.000 0.854 17 N CB 0.195 38.683 38.487 0.002 0.000 0.994 17 N HN 0.192 nan 8.380 nan 0.000 0.426 18 N N -1.254 117.388 118.700 -0.097 0.000 2.751 18 N HA 0.192 4.953 4.740 0.035 0.000 0.238 18 N C -2.567 172.737 175.510 -0.344 0.000 1.351 18 N CA -1.090 51.885 53.050 -0.125 0.000 0.751 18 N CB 1.246 39.702 38.487 -0.053 0.000 1.342 18 N HN -0.092 nan 8.380 nan 0.000 0.540 19 P HA -0.098 nan 4.420 nan 0.000 0.218 19 P C 0.465 176.823 177.300 -1.570 0.000 1.148 19 P CA 1.113 63.283 63.100 -1.549 0.000 0.822 19 P CB 0.011 30.902 31.700 -1.348 0.000 0.784 20 Y N -0.507 119.248 120.300 -0.907 0.000 2.497 20 Y HA 0.021 4.592 4.550 0.035 0.000 0.292 20 Y C 2.388 177.982 175.900 -0.511 0.000 1.137 20 Y CA 0.729 58.387 58.100 -0.737 0.000 1.285 20 Y CB -1.222 37.063 38.460 -0.293 0.000 0.991 20 Y HN -0.073 nan 8.280 nan 0.000 0.556 21 A N -1.514 121.065 122.820 -0.402 0.000 2.206 21 A HA -0.031 4.311 4.320 0.035 0.000 0.211 21 A C 0.815 177.945 177.584 -0.756 0.000 1.158 21 A CA 0.970 52.679 52.037 -0.546 0.000 0.761 21 A CB -0.629 17.959 19.000 -0.687 0.000 0.801 21 A HN 0.572 nan 8.150 nan 0.000 0.473 22 Y N -3.746 116.389 120.300 -0.275 0.000 2.499 22 Y HA 0.249 4.816 4.550 0.028 0.000 0.253 22 Y C 1.326 177.267 175.900 0.067 0.000 1.105 22 Y CA -0.816 57.202 58.100 -0.137 0.000 1.240 22 Y CB 0.136 38.545 38.460 -0.086 0.000 1.289 22 Y HN 0.221 nan 8.280 nan 0.000 0.534 23 F N 0.453 120.507 119.950 0.173 0.000 2.134 23 F HA -0.211 4.334 4.527 0.031 0.000 0.299 23 F C 2.338 178.213 175.800 0.124 0.000 1.097 23 F CA 1.335 59.431 58.000 0.159 0.000 1.264 23 F CB -1.150 37.929 39.000 0.131 0.000 1.001 23 F HN -0.078 nan 8.300 nan 0.000 0.479 24 S N -0.360 115.503 115.700 0.272 0.000 2.351 24 S HA -0.303 4.188 4.470 0.035 0.000 0.220 24 S C 1.964 176.651 174.600 0.145 0.000 1.035 24 S CA 1.496 59.800 58.200 0.173 0.000 1.031 24 S CB -0.637 62.627 63.200 0.108 0.000 0.928 24 S HN 0.329 nan 8.310 nan 0.000 0.433 25 Q N 0.447 120.317 119.800 0.118 0.000 2.173 25 Q HA -0.139 4.222 4.340 0.035 0.000 0.208 25 Q C 1.956 178.040 176.000 0.140 0.000 0.989 25 Q CA 1.220 57.085 55.803 0.103 0.000 0.872 25 Q CB -0.374 28.409 28.738 0.075 0.000 0.909 25 Q HN 0.335 nan 8.270 nan 0.000 0.420 26 L N 0.117 121.454 121.223 0.190 0.000 2.023 26 L HA -0.108 4.253 4.340 0.035 0.000 0.205 26 L C 2.117 179.100 176.870 0.188 0.000 1.073 26 L CA 2.006 56.969 54.840 0.204 0.000 0.745 26 L CB -0.519 41.704 42.059 0.273 0.000 0.900 26 L HN 0.280 nan 8.230 nan 0.000 0.435 27 R N -1.224 119.384 120.500 0.180 0.000 2.236 27 R HA -0.029 4.332 4.340 0.035 0.000 0.208 27 R C 1.806 178.178 176.300 0.120 0.000 1.036 27 R CA 0.892 57.080 56.100 0.146 0.000 1.001 27 R CB -0.404 29.978 30.300 0.138 0.000 0.896 27 R HN 0.361 nan 8.270 nan 0.000 0.464 28 E N 1.192 121.461 120.200 0.116 0.000 2.170 28 E HA -0.119 4.252 4.350 0.035 0.000 0.191 28 E C 1.149 177.801 176.600 0.088 0.000 0.981 28 E CA 1.278 57.732 56.400 0.091 0.000 0.830 28 E CB 0.359 30.107 29.700 0.081 0.000 0.775 28 E HN 0.620 nan 8.360 nan 0.000 0.470 29 E N -1.035 119.229 120.200 0.106 0.000 2.676 29 E HA 0.080 4.451 4.350 0.035 0.000 0.225 29 E C -0.256 176.424 176.600 0.133 0.000 0.944 29 E CA 0.032 56.494 56.400 0.104 0.000 1.156 29 E CB 0.718 30.472 29.700 0.090 0.000 1.117 29 E HN -0.110 nan 8.360 nan 0.000 0.523 30 D N 1.419 121.921 120.400 0.169 0.000 3.118 30 D HA 0.125 4.786 4.640 0.035 0.000 0.286 30 D C -2.001 174.443 176.300 0.240 0.000 1.255 30 D CA -1.724 52.408 54.000 0.220 0.000 0.748 30 D CB 1.197 42.189 40.800 0.320 0.000 1.332 30 D HN -0.090 nan 8.370 nan 0.000 0.575 31 P HA -0.035 nan 4.420 nan 0.000 0.230 31 P C 0.362 177.781 177.300 0.199 0.000 1.158 31 P CA 0.432 63.635 63.100 0.172 0.000 0.769 31 P CB 0.545 32.316 31.700 0.119 0.000 0.807 32 V N 0.460 120.510 119.914 0.227 0.000 2.361 32 V HA 0.157 4.298 4.120 0.035 0.000 0.252 32 V C -0.093 176.264 176.094 0.439 0.000 0.986 32 V CA -0.802 61.666 62.300 0.280 0.000 1.033 32 V CB -0.621 31.283 31.823 0.135 0.000 1.282 32 V HN 0.080 nan 8.190 nan 0.000 0.514 33 H N 2.067 121.353 119.070 0.359 0.000 2.899 33 H HA 0.284 4.857 4.556 0.028 0.000 0.303 33 H C -0.540 175.013 175.328 0.374 0.000 1.042 33 H CA 0.235 56.474 56.048 0.319 0.000 1.479 33 H CB 0.285 30.173 29.762 0.209 0.000 1.493 33 H HN 0.578 nan 8.280 nan 0.000 0.534 34 Y N 4.050 124.214 120.300 -0.226 0.000 2.309 34 Y HA 0.208 4.777 4.550 0.031 0.000 0.327 34 Y C -0.041 175.647 175.900 -0.353 0.000 1.172 34 Y CA -0.641 57.216 58.100 -0.405 0.000 1.280 34 Y CB 0.738 38.934 38.460 -0.440 0.000 1.234 34 Y HN 0.689 nan 8.280 nan 0.000 0.512 35 E N 2.628 122.350 120.200 -0.796 0.000 2.221 35 E HA 0.217 4.588 4.350 0.035 0.000 0.268 35 E C -0.129 175.919 176.600 -0.920 0.000 0.933 35 E CA -0.363 55.655 56.400 -0.636 0.000 0.809 35 E CB 1.783 31.285 29.700 -0.331 0.000 1.190 35 E HN 0.718 nan 8.360 nan 0.000 0.406 36 E N 0.354 120.247 120.200 -0.512 0.000 2.060 36 E HA -0.018 4.353 4.350 0.035 0.000 0.189 36 E C 1.510 177.953 176.600 -0.261 0.000 0.974 36 E CA 1.141 57.326 56.400 -0.357 0.000 0.808 36 E CB 0.041 29.624 29.700 -0.195 0.000 0.768 36 E HN 0.439 nan 8.360 nan 0.000 0.453 37 S N 0.836 116.406 115.700 -0.217 0.000 2.378 37 S HA -0.136 4.355 4.470 0.035 0.000 0.221 37 S C 1.136 175.673 174.600 -0.105 0.000 1.037 37 S CA 1.406 59.523 58.200 -0.138 0.000 1.069 37 S CB -0.576 62.544 63.200 -0.133 0.000 1.006 37 S HN 0.305 nan 8.310 nan 0.000 0.423 38 I N -0.407 120.104 120.570 -0.099 0.000 2.577 38 I HA 0.442 4.633 4.170 0.035 0.000 0.300 38 I C 0.119 176.113 176.117 -0.204 0.000 0.990 38 I CA -0.439 60.829 61.300 -0.053 0.000 1.283 38 I CB 0.691 38.722 38.000 0.052 0.000 1.411 38 I HN 0.054 nan 8.210 nan 0.000 0.515 39 D N 1.656 121.946 120.400 -0.183 0.000 3.077 39 D HA -0.158 4.503 4.640 0.035 0.000 0.212 39 D C -0.412 175.961 176.300 0.122 0.000 1.125 39 D CA 1.134 55.174 54.000 0.066 0.000 0.970 39 D CB -0.718 40.120 40.800 0.064 0.000 1.110 39 D HN 0.756 nan 8.370 nan 0.000 0.419 40 S N -1.121 114.622 115.700 0.071 0.000 2.556 40 S HA 0.631 5.123 4.470 0.035 0.000 0.271 40 S C -0.996 173.698 174.600 0.157 0.000 1.135 40 S CA -0.667 57.653 58.200 0.200 0.000 0.858 40 S CB 2.016 65.439 63.200 0.372 0.000 1.114 40 S HN 0.109 nan 8.310 nan 0.000 0.468 41 Y N 0.603 121.063 120.300 0.266 0.000 2.377 41 Y HA 0.585 5.153 4.550 0.031 0.000 0.339 41 Y C -0.680 175.349 175.900 0.216 0.000 1.011 41 Y CA -0.614 57.682 58.100 0.326 0.000 1.093 41 Y CB 1.069 39.682 38.460 0.255 0.000 1.201 41 Y HN 0.562 nan 8.280 nan 0.000 0.455 42 F N 4.061 124.239 119.950 0.379 0.000 2.411 42 F HA 0.525 5.073 4.527 0.035 0.000 0.352 42 F C -0.413 175.542 175.800 0.258 0.000 1.123 42 F CA -0.609 57.568 58.000 0.294 0.000 1.044 42 F CB 0.888 39.994 39.000 0.175 0.000 1.135 42 F HN 0.192 nan 8.300 nan 0.000 0.461 43 I N 2.923 123.666 120.570 0.289 0.000 2.355 43 I HA 0.188 4.379 4.170 0.035 0.000 0.288 43 I C 0.441 176.643 176.117 0.141 0.000 0.999 43 I CA 0.022 61.437 61.300 0.192 0.000 1.163 43 I CB 1.738 39.801 38.000 0.105 0.000 1.316 43 I HN 0.649 nan 8.210 nan 0.000 0.454 44 S N 4.166 119.952 115.700 0.144 0.000 2.505 44 S HA 0.213 4.704 4.470 0.035 0.000 0.216 44 S C 0.928 175.582 174.600 0.089 0.000 1.018 44 S CA -0.306 57.956 58.200 0.102 0.000 0.911 44 S CB 0.113 63.404 63.200 0.151 0.000 0.818 44 S HN 0.538 nan 8.310 nan 0.000 0.497 45 R N 0.782 121.347 120.500 0.109 0.000 2.234 45 R HA 0.269 4.630 4.340 0.035 0.000 0.324 45 R C 0.790 177.186 176.300 0.160 0.000 1.054 45 R CA -0.448 55.734 56.100 0.136 0.000 0.912 45 R CB 0.157 30.531 30.300 0.123 0.000 1.030 45 R HN 0.338 nan 8.270 nan 0.000 0.455 46 Y N 3.409 123.749 120.300 0.066 0.000 2.062 46 Y HA -0.448 4.122 4.550 0.033 0.000 0.273 46 Y C 1.989 177.930 175.900 0.068 0.000 1.206 46 Y CA 2.735 60.868 58.100 0.056 0.000 1.125 46 Y CB -0.339 38.150 38.460 0.048 0.000 0.951 46 Y HN 0.855 nan 8.280 nan 0.000 0.501 47 H N -0.269 118.899 119.070 0.163 0.000 2.289 47 H HA -0.202 4.376 4.556 0.037 0.000 0.296 47 H C 1.971 177.302 175.328 0.004 0.000 1.091 47 H CA 2.287 58.380 56.048 0.075 0.000 1.274 47 H CB -0.239 29.584 29.762 0.101 0.000 1.364 47 H HN 0.447 nan 8.280 nan 0.000 0.490 48 D N -0.407 120.100 120.400 0.179 0.000 2.117 48 D HA -0.140 4.521 4.640 0.035 0.000 0.197 48 D C 2.438 178.730 176.300 -0.014 0.000 0.987 48 D CA 1.232 55.282 54.000 0.084 0.000 0.829 48 D CB -0.390 40.443 40.800 0.055 0.000 0.961 48 D HN 0.263 nan 8.370 nan 0.000 0.460 49 V N 1.153 121.028 119.914 -0.065 0.000 2.261 49 V HA -0.251 3.890 4.120 0.035 0.000 0.246 49 V C 2.643 178.609 176.094 -0.213 0.000 1.047 49 V CA 1.802 64.017 62.300 -0.142 0.000 1.015 49 V CB -0.476 31.270 31.823 -0.129 0.000 0.642 49 V HN 0.112 nan 8.190 nan 0.000 0.446 50 R N -1.136 119.173 120.500 -0.320 0.000 2.091 50 R HA -0.249 4.112 4.340 0.035 0.000 0.238 50 R C 2.368 178.558 176.300 -0.184 0.000 1.136 50 R CA 2.234 58.129 56.100 -0.341 0.000 0.959 50 R CB -0.582 29.404 30.300 -0.523 0.000 0.856 50 R HN 0.595 nan 8.270 nan 0.000 0.437 51 Y N 1.066 121.243 120.300 -0.205 0.000 2.114 51 Y HA -0.274 4.298 4.550 0.037 0.000 0.282 51 Y C 1.924 177.804 175.900 -0.034 0.000 1.165 51 Y CA 2.166 60.237 58.100 -0.048 0.000 1.148 51 Y CB -0.235 38.204 38.460 -0.034 0.000 0.972 51 Y HN 0.066 nan 8.280 nan 0.000 0.504 52 I N -0.373 120.046 120.570 -0.251 0.000 2.142 52 I HA -0.368 3.824 4.170 0.035 0.000 0.240 52 I C 2.316 178.218 176.117 -0.358 0.000 1.078 52 I CA 1.614 62.492 61.300 -0.704 0.000 1.343 52 I CB -0.531 36.954 38.000 -0.859 0.000 1.046 52 I HN 0.237 nan 8.210 nan 0.000 0.405 53 L N -0.141 120.936 121.223 -0.243 0.000 2.083 53 L HA -0.225 4.136 4.340 0.035 0.000 0.209 53 L C 2.556 179.330 176.870 -0.160 0.000 1.083 53 L CA 1.144 55.892 54.840 -0.152 0.000 0.752 53 L CB -0.709 41.275 42.059 -0.124 0.000 0.899 53 L HN 0.333 nan 8.230 nan 0.000 0.433 54 Q N -0.488 119.166 119.800 -0.244 0.000 2.364 54 Q HA -0.081 4.281 4.340 0.035 0.000 0.207 54 Q C 0.099 175.750 176.000 -0.582 0.000 0.970 54 Q CA 1.018 56.584 55.803 -0.396 0.000 0.888 54 Q CB -0.008 28.432 28.738 -0.496 0.000 0.951 54 Q HN 0.625 nan 8.270 nan 0.000 0.469 55 H N -0.113 118.842 119.070 -0.191 0.000 2.418 55 H HA 0.132 4.709 4.556 0.035 0.000 0.238 55 H C -1.619 173.724 175.328 0.026 0.000 1.403 55 H CA -1.600 54.380 56.048 -0.114 0.000 1.419 55 H CB 0.936 30.562 29.762 -0.227 0.000 1.463 55 H HN 0.022 nan 8.280 nan 0.000 0.515 56 P HA -0.097 nan 4.420 nan 0.000 0.222 56 P C 0.595 177.878 177.300 -0.028 0.000 1.153 56 P CA 0.830 63.911 63.100 -0.031 0.000 0.798 56 P CB 0.709 32.331 31.700 -0.130 0.000 0.796 57 D N 0.056 120.450 120.400 -0.011 0.000 2.149 57 D HA -0.105 4.556 4.640 0.035 0.000 0.198 57 D C 1.994 178.252 176.300 -0.069 0.000 0.990 57 D CA 1.084 55.067 54.000 -0.029 0.000 0.839 57 D CB -0.532 40.263 40.800 -0.009 0.000 0.948 57 D HN 0.278 nan 8.370 nan 0.000 0.460 58 I N -1.388 119.135 120.570 -0.078 0.000 2.494 58 I HA -0.038 4.153 4.170 0.035 0.000 0.250 58 I C 0.142 175.953 176.117 -0.511 0.000 1.112 58 I CA 0.346 61.464 61.300 -0.302 0.000 1.438 58 I CB 0.192 37.980 38.000 -0.354 0.000 1.111 58 I HN -0.196 nan 8.210 nan 0.000 0.431 59 F N 2.108 122.028 119.950 -0.049 0.000 2.307 59 F HA 0.247 4.795 4.527 0.035 0.000 0.369 59 F C 0.787 176.522 175.800 -0.110 0.000 1.076 59 F CA -1.007 56.952 58.000 -0.069 0.000 1.149 59 F CB 0.575 39.540 39.000 -0.057 0.000 1.410 59 F HN -0.132 nan 8.300 nan 0.000 0.481 60 T N -1.373 113.177 114.554 -0.008 0.000 2.904 60 T HA 0.571 4.942 4.350 0.035 0.000 0.290 60 T C 0.084 174.744 174.700 -0.067 0.000 1.018 60 T CA -0.456 61.605 62.100 -0.066 0.000 1.075 60 T CB 2.112 70.939 68.868 -0.069 0.000 0.986 60 T HN 0.487 nan 8.240 nan 0.000 0.523 61 T N -0.047 114.444 114.554 -0.104 0.000 2.693 61 T HA 0.483 4.854 4.350 0.035 0.000 0.278 61 T C -0.836 173.854 174.700 -0.017 0.000 0.994 61 T CA -0.991 61.074 62.100 -0.059 0.000 1.033 61 T CB 1.207 70.043 68.868 -0.053 0.000 1.342 61 T HN 0.702 nan 8.240 nan 0.000 0.538 62 K N 1.306 121.724 120.400 0.029 0.000 2.118 62 K HA 0.480 4.821 4.320 0.035 0.000 0.264 62 K C 0.081 176.734 176.600 0.088 0.000 1.000 62 K CA -0.469 55.845 56.287 0.045 0.000 0.929 62 K CB 1.259 33.783 32.500 0.039 0.000 1.021 62 K HN 0.540 nan 8.250 nan 0.000 0.463 63 S N 1.101 116.844 115.700 0.071 0.000 2.593 63 S HA 0.019 4.510 4.470 0.035 0.000 0.269 63 S C 1.183 175.828 174.600 0.076 0.000 1.334 63 S CA -0.521 57.729 58.200 0.083 0.000 1.015 63 S CB 0.479 63.712 63.200 0.056 0.000 0.912 63 S HN 0.529 nan 8.310 nan 0.000 0.541 64 L N 4.223 125.486 121.223 0.067 0.000 2.191 64 L HA 0.010 4.372 4.340 0.035 0.000 0.212 64 L C 1.921 178.819 176.870 0.047 0.000 1.103 64 L CA 1.795 56.666 54.840 0.050 0.000 0.769 64 L CB -0.496 41.581 42.059 0.029 0.000 0.908 64 L HN 0.761 nan 8.230 nan 0.000 0.438 65 V N -3.866 116.074 119.914 0.044 0.000 3.596 65 V HA 0.202 4.343 4.120 0.035 0.000 0.289 65 V C 0.654 176.770 176.094 0.036 0.000 1.336 65 V CA -0.304 62.019 62.300 0.038 0.000 1.137 65 V CB -0.431 31.413 31.823 0.034 0.000 0.966 65 V HN 0.245 nan 8.190 nan 0.000 0.428 66 E N 1.462 121.686 120.200 0.041 0.000 2.242 66 E HA 0.507 4.878 4.350 0.035 0.000 0.275 66 E C 0.194 176.820 176.600 0.043 0.000 1.002 66 E CA -0.688 55.734 56.400 0.038 0.000 0.841 66 E CB 1.427 31.148 29.700 0.035 0.000 1.109 66 E HN 0.407 nan 8.360 nan 0.000 0.394 67 R N 2.118 122.644 120.500 0.042 0.000 2.747 67 R HA 0.510 4.871 4.340 0.035 0.000 0.278 67 R C -0.775 175.560 176.300 0.058 0.000 1.153 67 R CA 0.374 56.504 56.100 0.051 0.000 1.206 67 R CB 0.061 30.392 30.300 0.051 0.000 1.161 67 R HN 0.563 nan 8.270 nan 0.000 0.589 68 A N 1.292 124.156 122.820 0.074 0.000 2.462 68 A HA 0.359 4.700 4.320 0.035 0.000 0.243 68 A C -0.458 177.169 177.584 0.070 0.000 1.076 68 A CA 0.102 52.184 52.037 0.075 0.000 0.773 68 A CB 0.159 19.228 19.000 0.115 0.000 1.010 68 A HN 0.637 nan 8.150 nan 0.000 0.493 69 E N 1.498 121.689 120.200 -0.016 0.000 2.413 69 E HA 0.607 4.978 4.350 0.035 0.000 0.277 69 E C -3.025 173.434 176.600 -0.235 0.000 0.958 69 E CA -1.954 54.398 56.400 -0.080 0.000 0.779 69 E CB 1.651 31.327 29.700 -0.040 0.000 1.278 69 E HN 0.328 nan 8.360 nan 0.000 0.456 70 P HA 0.004 nan 4.420 nan 0.000 0.264 70 P C 0.313 177.478 177.300 -0.225 0.000 1.193 70 P CA -0.038 62.821 63.100 -0.401 0.000 0.763 70 P CB 0.761 32.232 31.700 -0.382 0.000 0.810 71 V N 3.253 123.021 119.914 -0.243 0.000 2.255 71 V HA -0.196 3.945 4.120 0.035 0.000 0.243 71 V C 2.129 178.234 176.094 0.018 0.000 1.038 71 V CA 1.774 63.971 62.300 -0.171 0.000 1.008 71 V CB -0.842 30.714 31.823 -0.445 0.000 0.645 71 V HN 0.499 nan 8.190 nan 0.000 0.449 72 M N -0.294 119.284 119.600 -0.036 0.000 2.062 72 M HA -0.009 4.492 4.480 0.035 0.000 0.259 72 M C 1.469 177.788 176.300 0.032 0.000 1.076 72 M CA 1.335 56.639 55.300 0.006 0.000 1.122 72 M CB -1.109 31.447 32.600 -0.073 0.000 1.312 72 M HN 0.203 nan 8.290 nan 0.000 0.412 87 A N -0.435 122.405 122.820 0.034 0.000 2.585 87 A HA 0.631 4.972 4.320 0.035 0.000 0.266 87 A C 0.186 177.779 177.584 0.015 0.000 1.178 87 A CA -0.155 51.896 52.037 0.022 0.000 0.966 87 A CB -0.302 18.711 19.000 0.022 0.000 1.170 87 A HN 0.827 nan 8.150 nan 0.000 0.558 88 K N -0.039 120.370 120.400 0.016 0.000 3.353 88 K HA -0.144 4.198 4.320 0.035 0.000 0.272 88 K C 0.410 176.996 176.600 -0.023 0.000 1.071 88 K CA 0.604 56.888 56.287 -0.006 0.000 0.789 88 K CB -1.594 30.898 32.500 -0.013 0.000 1.325 88 K HN 0.728 nan 8.250 nan 0.000 0.464 89 R N 0.112 120.602 120.500 -0.016 0.000 2.240 89 R HA 0.088 4.449 4.340 0.035 0.000 0.203 89 R C 2.041 178.301 176.300 -0.067 0.000 1.011 89 R CA 0.415 56.500 56.100 -0.026 0.000 1.007 89 R CB 0.087 30.393 30.300 0.010 0.000 0.911 89 R HN 0.266 nan 8.270 nan 0.000 0.468 90 R N 0.667 121.122 120.500 -0.075 0.000 2.112 90 R HA -0.194 4.167 4.340 0.035 0.000 0.242 90 R C 2.111 178.340 176.300 -0.119 0.000 1.137 90 R CA 1.842 57.877 56.100 -0.108 0.000 0.944 90 R CB -0.556 29.655 30.300 -0.148 0.000 0.857 90 R HN 0.191 nan 8.270 nan 0.000 0.435 91 I N 0.263 120.762 120.570 -0.118 0.000 2.091 91 I HA -0.323 3.868 4.170 0.035 0.000 0.239 91 I C 2.421 178.408 176.117 -0.217 0.000 1.061 91 I CA 1.517 62.733 61.300 -0.140 0.000 1.317 91 I CB -0.524 37.400 38.000 -0.126 0.000 1.031 91 I HN -0.016 nan 8.210 nan 0.000 0.401 92 V N 0.298 120.061 119.914 -0.252 0.000 2.282 92 V HA -0.272 3.870 4.120 0.035 0.000 0.249 92 V C 2.411 178.066 176.094 -0.731 0.000 1.057 92 V CA 1.831 63.853 62.300 -0.463 0.000 1.032 92 V CB -0.755 30.911 31.823 -0.261 0.000 0.645 92 V HN 0.284 nan 8.190 nan 0.000 0.447 93 V N -0.247 119.476 119.914 -0.318 0.000 2.358 93 V HA -0.243 3.898 4.120 0.035 0.000 0.246 93 V C 2.610 178.649 176.094 -0.091 0.000 1.047 93 V CA 2.318 64.552 62.300 -0.109 0.000 1.035 93 V CB -0.762 31.061 31.823 -0.001 0.000 0.658 93 V HN 0.473 nan 8.190 nan 0.000 0.452 94 R N -0.143 120.283 120.500 -0.124 0.000 2.096 94 R HA -0.141 4.220 4.340 0.035 0.000 0.235 94 R C 2.450 178.714 176.300 -0.061 0.000 1.127 94 R CA 1.733 57.787 56.100 -0.075 0.000 0.968 94 R CB -0.195 30.054 30.300 -0.084 0.000 0.861 94 R HN 0.510 nan 8.270 nan 0.000 0.440 95 S N 0.224 115.833 115.700 -0.152 0.000 2.383 95 S HA -0.088 4.403 4.470 0.035 0.000 0.227 95 S C 1.469 176.105 174.600 0.059 0.000 1.026 95 S CA 1.023 59.160 58.200 -0.104 0.000 0.981 95 S CB -0.229 62.839 63.200 -0.221 0.000 0.818 95 S HN 0.211 nan 8.310 nan 0.000 0.472 96 F N 1.991 121.969 119.950 0.046 0.000 2.060 96 F HA 0.026 4.574 4.527 0.035 0.000 0.295 96 F C 2.228 178.055 175.800 0.045 0.000 1.120 96 F CA -0.135 57.893 58.000 0.046 0.000 1.205 96 F CB -1.223 37.797 39.000 0.033 0.000 0.986 96 F HN 0.112 nan 8.300 nan 0.000 0.470 97 I N 0.268 120.968 120.570 0.217 0.000 2.300 97 I HA -0.282 3.909 4.170 0.035 0.000 0.252 97 I C 2.548 178.774 176.117 0.183 0.000 1.119 97 I CA 1.755 63.130 61.300 0.125 0.000 1.384 97 I CB -1.941 36.082 38.000 0.038 0.000 1.062 97 I HN 0.218 nan 8.210 nan 0.000 0.426 98 G N 0.656 109.547 108.800 0.151 0.000 2.396 98 G HA2 -0.173 3.808 3.960 0.035 0.000 0.214 98 G HA3 -0.173 3.808 3.960 0.035 0.000 0.214 98 G C 1.183 176.168 174.900 0.142 0.000 1.166 98 G CA 0.403 45.581 45.100 0.128 0.000 0.793 98 G HN 0.322 nan 8.290 nan 0.000 0.533 99 D N 1.112 121.612 120.400 0.167 0.000 2.264 99 D HA 0.048 4.710 4.640 0.035 0.000 0.208 99 D C 2.608 179.020 176.300 0.186 0.000 0.966 99 D CA 0.940 55.034 54.000 0.158 0.000 0.864 99 D CB -0.172 40.730 40.800 0.170 0.000 0.933 99 D HN 0.330 nan 8.370 nan 0.000 0.499 100 A N 1.278 124.234 122.820 0.227 0.000 1.897 100 A HA -0.036 4.305 4.320 0.035 0.000 0.215 100 A C 2.265 180.027 177.584 0.296 0.000 1.181 100 A CA 0.813 53.035 52.037 0.308 0.000 0.620 100 A CB -0.797 18.358 19.000 0.259 0.000 0.821 100 A HN 0.364 nan 8.150 nan 0.000 0.443 101 L N -1.774 119.592 121.223 0.238 0.000 2.191 101 L HA -0.141 4.221 4.340 0.035 0.000 0.212 101 L C 1.213 178.108 176.870 0.042 0.000 1.103 101 L CA 2.186 57.108 54.840 0.137 0.000 0.769 101 L CB -0.779 41.324 42.059 0.072 0.000 0.908 101 L HN 0.257 nan 8.230 nan 0.000 0.438 102 D N 0.144 120.599 120.400 0.092 0.000 2.224 102 D HA -0.191 4.470 4.640 0.035 0.000 0.205 102 D C 1.974 178.334 176.300 0.099 0.000 0.965 102 D CA 1.490 55.532 54.000 0.071 0.000 0.852 102 D CB -0.318 40.529 40.800 0.078 0.000 0.947 102 D HN 0.748 nan 8.370 nan 0.000 0.494 103 H N 0.446 119.539 119.070 0.038 0.000 2.563 103 H HA 0.147 4.724 4.556 0.035 0.000 0.264 103 H C 1.848 177.199 175.328 0.039 0.000 0.957 103 H CA 0.004 56.072 56.048 0.033 0.000 1.173 103 H CB -0.104 29.677 29.762 0.032 0.000 1.420 103 H HN 0.108 nan 8.280 nan 0.000 0.551 104 L N 0.097 121.096 121.223 -0.373 0.000 2.416 104 L HA 0.035 4.396 4.340 0.035 0.000 0.216 104 L C 2.425 179.209 176.870 -0.143 0.000 1.098 104 L CA 0.295 54.944 54.840 -0.318 0.000 0.840 104 L CB -0.120 41.849 42.059 -0.151 0.000 0.981 104 L HN 0.141 nan 8.230 nan 0.000 0.462 105 S N 0.797 116.435 115.700 -0.104 0.000 2.374 105 S HA -0.101 4.390 4.470 0.035 0.000 0.227 105 S C -0.638 173.937 174.600 -0.043 0.000 1.037 105 S CA 1.573 59.725 58.200 -0.079 0.000 1.024 105 S CB -0.850 62.311 63.200 -0.066 0.000 0.861 105 S HN 0.314 nan 8.310 nan 0.000 0.456 106 P HA 0.077 nan 4.420 nan 0.000 0.229 106 P C 0.921 178.217 177.300 -0.006 0.000 1.160 106 P CA 0.667 63.762 63.100 -0.010 0.000 0.777 106 P CB -0.010 31.691 31.700 0.001 0.000 0.814 107 L N -1.374 119.832 121.223 -0.029 0.000 2.202 107 L HA 0.001 4.362 4.340 0.035 0.000 0.205 107 L C 2.266 179.138 176.870 0.003 0.000 1.083 107 L CA 0.623 55.450 54.840 -0.022 0.000 0.790 107 L CB -0.642 41.383 42.059 -0.056 0.000 0.942 107 L HN -0.126 nan 8.230 nan 0.000 0.452 108 I N 0.172 120.744 120.570 0.003 0.000 2.208 108 I HA -0.317 3.874 4.170 0.035 0.000 0.245 108 I C 2.471 178.689 176.117 0.168 0.000 1.097 108 I CA 1.595 62.941 61.300 0.076 0.000 1.363 108 I CB -0.921 37.108 38.000 0.049 0.000 1.051 108 I HN 0.323 nan 8.210 nan 0.000 0.413 109 K N 0.903 121.356 120.400 0.088 0.000 2.032 109 K HA -0.236 4.106 4.320 0.035 0.000 0.209 109 K C 2.275 178.927 176.600 0.086 0.000 1.048 109 K CA 1.776 58.109 56.287 0.077 0.000 0.927 109 K CB -0.025 32.494 32.500 0.032 0.000 0.712 109 K HN 0.367 nan 8.250 nan 0.000 0.441 110 Q N 0.198 120.037 119.800 0.065 0.000 2.020 110 Q HA -0.165 4.196 4.340 0.035 0.000 0.202 110 Q C 1.953 178.010 176.000 0.094 0.000 0.982 110 Q CA 1.610 57.450 55.803 0.061 0.000 0.838 110 Q CB -0.193 28.566 28.738 0.036 0.000 0.899 110 Q HN 0.309 nan 8.270 nan 0.000 0.423 111 N N 0.777 119.542 118.700 0.108 0.000 2.027 111 N HA -0.288 4.473 4.740 0.035 0.000 0.200 111 N C 1.751 177.437 175.510 0.294 0.000 1.042 111 N CA 1.788 54.932 53.050 0.157 0.000 0.871 111 N CB -0.773 37.786 38.487 0.120 0.000 1.063 111 N HN 0.317 nan 8.380 nan 0.000 0.438 112 A N 1.449 124.502 122.820 0.388 0.000 1.859 112 A HA -0.251 4.090 4.320 0.035 0.000 0.218 112 A C 2.160 179.901 177.584 0.263 0.000 1.209 112 A CA 2.204 54.462 52.037 0.368 0.000 0.639 112 A CB -1.006 18.103 19.000 0.181 0.000 0.835 112 A HN 0.494 nan 8.150 nan 0.000 0.450 113 E N -0.549 119.735 120.200 0.140 0.000 2.097 113 E HA -0.224 4.147 4.350 0.035 0.000 0.196 113 E C 1.909 178.567 176.600 0.096 0.000 1.000 113 E CA 1.315 57.764 56.400 0.081 0.000 0.804 113 E CB -0.250 29.480 29.700 0.051 0.000 0.740 113 E HN 0.582 nan 8.360 nan 0.000 0.454 114 N N 0.419 119.185 118.700 0.110 0.000 2.188 114 N HA -0.089 4.672 4.740 0.035 0.000 0.184 114 N C 1.839 177.418 175.510 0.115 0.000 1.018 114 N CA 0.858 53.959 53.050 0.084 0.000 0.858 114 N CB -0.095 38.426 38.487 0.056 0.000 0.989 114 N HN 0.156 nan 8.380 nan 0.000 0.426 115 L N 0.094 121.444 121.223 0.213 0.000 2.341 115 L HA 0.093 4.455 4.340 0.035 0.000 0.214 115 L C 1.855 178.981 176.870 0.427 0.000 1.115 115 L CA 0.338 55.363 54.840 0.308 0.000 0.820 115 L CB -0.137 42.136 42.059 0.357 0.000 0.944 115 L HN 0.057 nan 8.230 nan 0.000 0.452 116 L N -0.484 120.930 121.223 0.318 0.000 2.341 116 L HA 0.016 4.377 4.340 0.035 0.000 0.214 116 L C 2.749 179.723 176.870 0.174 0.000 1.115 116 L CA 0.487 55.458 54.840 0.219 0.000 0.820 116 L CB -0.496 41.531 42.059 -0.053 0.000 0.944 116 L HN 0.203 nan 8.230 nan 0.000 0.452 117 A N 0.881 123.753 122.820 0.086 0.000 1.972 117 A HA -0.079 4.262 4.320 0.035 0.000 0.219 117 A C -0.281 177.271 177.584 -0.053 0.000 1.169 117 A CA 1.204 53.255 52.037 0.024 0.000 0.635 117 A CB -1.496 17.513 19.000 0.015 0.000 0.810 117 A HN 0.290 nan 8.150 nan 0.000 0.446 118 P HA 0.039 nan 4.420 nan 0.000 0.245 118 P C 0.024 177.021 177.300 -0.504 0.000 1.212 118 P CA 0.790 63.653 63.100 -0.395 0.000 0.774 118 P CB -0.105 31.245 31.700 -0.584 0.000 0.999 119 Y N -2.190 118.163 120.300 0.088 0.000 2.467 119 Y HA 0.199 4.771 4.550 0.036 0.000 0.259 119 Y C 2.086 178.068 175.900 0.138 0.000 1.084 119 Y CA -0.289 57.878 58.100 0.111 0.000 1.275 119 Y CB -0.437 38.117 38.460 0.157 0.000 1.208 119 Y HN -0.254 nan 8.280 nan 0.000 0.511 120 L N 0.261 121.648 121.223 0.273 0.000 2.043 120 L HA -0.250 4.111 4.340 0.035 0.000 0.212 120 L C 2.320 179.256 176.870 0.110 0.000 1.075 120 L CA 1.426 56.428 54.840 0.270 0.000 0.752 120 L CB -0.377 41.784 42.059 0.170 0.000 0.891 120 L HN 0.292 nan 8.230 nan 0.000 0.432 121 E N 0.108 120.340 120.200 0.052 0.000 2.070 121 E HA -0.261 4.110 4.350 0.035 0.000 0.197 121 E C 2.258 178.834 176.600 -0.040 0.000 1.004 121 E CA 1.370 57.772 56.400 0.002 0.000 0.805 121 E CB -0.161 29.537 29.700 -0.005 0.000 0.744 121 E HN 0.375 nan 8.360 nan 0.000 0.451 122 R N -0.654 119.823 120.500 -0.039 0.000 2.092 122 R HA -0.085 4.276 4.340 0.035 0.000 0.231 122 R C 1.038 177.198 176.300 -0.235 0.000 1.119 122 R CA 1.202 57.252 56.100 -0.084 0.000 0.970 122 R CB -0.087 30.205 30.300 -0.013 0.000 0.864 122 R HN 0.310 nan 8.270 nan 0.000 0.440 123 G N 0.840 109.368 108.800 -0.453 0.000 2.212 123 G HA2 -0.315 3.667 3.960 0.035 0.000 0.255 123 G HA3 -0.315 3.667 3.960 0.035 0.000 0.255 123 G C -0.344 173.864 174.900 -1.154 0.000 1.062 123 G CA 0.641 45.118 45.100 -1.038 0.000 0.815 123 G HN 0.422 nan 8.290 nan 0.000 0.497 124 K N -0.904 119.016 120.400 -0.800 0.000 2.579 124 K HA 0.592 4.933 4.320 0.035 0.000 0.257 124 K C -1.025 175.579 176.600 0.006 0.000 0.950 124 K CA -0.019 56.107 56.287 -0.268 0.000 0.862 124 K CB 1.335 33.739 32.500 -0.159 0.000 1.317 124 K HN 0.594 nan 8.250 nan 0.000 0.436 125 S N 1.902 117.648 115.700 0.077 0.000 2.638 125 S HA 0.379 4.870 4.470 0.035 0.000 0.274 125 S C -2.101 172.431 174.600 -0.113 0.000 1.157 125 S CA -0.691 57.450 58.200 -0.097 0.000 0.826 125 S CB 1.659 64.775 63.200 -0.140 0.000 1.139 125 S HN 0.682 nan 8.310 nan 0.000 0.474 126 D N 2.456 122.755 120.400 -0.170 0.000 2.460 126 D HA 0.319 4.981 4.640 0.035 0.000 0.232 126 D C 1.125 177.385 176.300 -0.067 0.000 1.079 126 D CA -0.364 53.578 54.000 -0.097 0.000 0.864 126 D CB 0.859 41.629 40.800 -0.051 0.000 1.048 126 D HN 0.533 nan 8.370 nan 0.000 0.523 127 L N 3.002 124.197 121.223 -0.047 0.000 2.131 127 L HA -0.166 4.196 4.340 0.035 0.000 0.210 127 L C 2.295 179.241 176.870 0.126 0.000 1.092 127 L CA 0.798 55.661 54.840 0.039 0.000 0.759 127 L CB -0.039 42.018 42.059 -0.002 0.000 0.903 127 L HN 0.336 nan 8.230 nan 0.000 0.435 128 V N -0.193 119.767 119.914 0.077 0.000 2.255 128 V HA -0.217 3.924 4.120 0.035 0.000 0.243 128 V C 2.013 178.158 176.094 0.085 0.000 1.038 128 V CA 1.974 64.329 62.300 0.091 0.000 1.008 128 V CB -0.515 31.353 31.823 0.075 0.000 0.645 128 V HN 0.504 nan 8.190 nan 0.000 0.449 129 N N -0.222 118.515 118.700 0.062 0.000 2.368 129 N HA -0.065 4.696 4.740 0.035 0.000 0.178 129 N C 1.381 176.930 175.510 0.066 0.000 1.021 129 N CA 1.075 54.162 53.050 0.062 0.000 0.875 129 N CB -0.194 38.324 38.487 0.051 0.000 1.020 129 N HN 0.396 nan 8.380 nan 0.000 0.433 130 D N -0.419 119.992 120.400 0.019 0.000 2.317 130 D HA 0.011 4.672 4.640 0.035 0.000 0.211 130 D C 0.934 177.300 176.300 0.111 0.000 0.966 130 D CA 0.474 54.460 54.000 -0.022 0.000 0.876 130 D CB 0.220 40.785 40.800 -0.393 0.000 0.927 130 D HN 0.227 nan 8.370 nan 0.000 0.519 131 F N -0.893 119.041 119.950 -0.026 0.000 2.360 131 F HA 0.262 4.810 4.527 0.035 0.000 0.295 131 F C 1.964 177.829 175.800 0.108 0.000 0.844 131 F CA 0.656 58.681 58.000 0.041 0.000 1.072 131 F CB -0.087 38.884 39.000 -0.049 0.000 1.005 131 F HN -0.126 nan 8.300 nan 0.000 0.727 132 G N 1.581 110.394 108.800 0.022 0.000 2.453 132 G HA2 -0.215 3.767 3.960 0.035 0.000 0.215 132 G HA3 -0.215 3.767 3.960 0.035 0.000 0.215 132 G C 1.508 176.412 174.900 0.005 0.000 1.201 132 G CA 1.147 46.241 45.100 -0.011 0.000 0.784 132 G HN 0.329 nan 8.290 nan 0.000 0.545 133 K N -0.121 120.307 120.400 0.046 0.000 2.063 133 K HA -0.071 4.270 4.320 0.035 0.000 0.208 133 K C 2.754 179.366 176.600 0.020 0.000 1.048 133 K CA 1.706 58.029 56.287 0.061 0.000 0.928 133 K CB -0.349 32.204 32.500 0.090 0.000 0.713 133 K HN 0.247 nan 8.250 nan 0.000 0.442 134 T N 0.997 115.554 114.554 0.005 0.000 2.821 134 T HA -0.124 4.247 4.350 0.035 0.000 0.267 134 T C 1.456 176.096 174.700 -0.100 0.000 1.046 134 T CA 1.047 63.146 62.100 -0.001 0.000 1.139 134 T CB -0.306 68.589 68.868 0.045 0.000 0.871 134 T HN 0.226 nan 8.240 nan 0.000 0.454 135 F N 2.626 122.370 119.950 -0.343 0.000 2.075 135 F HA -0.020 4.528 4.527 0.035 0.000 0.297 135 F C 2.461 178.139 175.800 -0.202 0.000 1.113 135 F CA 1.140 58.897 58.000 -0.404 0.000 1.218 135 F CB -0.798 37.704 39.000 -0.831 0.000 0.984 135 F HN 0.137 nan 8.300 nan 0.000 0.472 136 A N 0.279 122.922 122.820 -0.294 0.000 1.883 136 A HA -0.138 4.203 4.320 0.035 0.000 0.217 136 A C 2.326 179.740 177.584 -0.284 0.000 1.186 136 A CA 2.161 54.026 52.037 -0.288 0.000 0.624 136 A CB -1.481 17.510 19.000 -0.015 0.000 0.822 136 A HN 0.329 nan 8.150 nan 0.000 0.444 137 V N -0.497 119.293 119.914 -0.206 0.000 2.255 137 V HA -0.382 3.759 4.120 0.035 0.000 0.247 137 V C 2.715 178.701 176.094 -0.179 0.000 1.051 137 V CA 2.236 64.429 62.300 -0.178 0.000 1.018 137 V CB -1.292 30.469 31.823 -0.103 0.000 0.641 137 V HN 0.728 nan 8.190 nan 0.000 0.445 138 C N -0.641 118.534 119.300 -0.207 0.000 2.398 138 C HA -0.148 4.334 4.460 0.035 0.000 0.276 138 C C 2.761 177.622 174.990 -0.215 0.000 1.222 138 C CA 0.968 59.868 59.018 -0.197 0.000 1.746 138 C CB -1.062 26.546 27.740 -0.219 0.000 2.039 138 C HN 0.452 nan 8.230 nan 0.000 0.470 139 V N 1.037 120.740 119.914 -0.352 0.000 2.287 139 V HA -0.249 3.893 4.120 0.035 0.000 0.248 139 V C 2.493 178.529 176.094 -0.097 0.000 1.053 139 V CA 2.685 64.841 62.300 -0.240 0.000 1.027 139 V CB -1.171 30.444 31.823 -0.346 0.000 0.646 139 V HN 0.652 nan 8.190 nan 0.000 0.447 140 T N -0.527 113.947 114.554 -0.133 0.000 2.867 140 T HA -0.165 4.207 4.350 0.035 0.000 0.268 140 T C 1.852 176.500 174.700 -0.086 0.000 1.057 140 T CA 1.539 63.568 62.100 -0.120 0.000 1.136 140 T CB -0.265 68.524 68.868 -0.132 0.000 0.874 140 T HN 0.322 nan 8.240 nan 0.000 0.466 141 M N 1.221 120.776 119.600 -0.077 0.000 2.117 141 M HA -0.109 4.392 4.480 0.035 0.000 0.262 141 M C 1.967 178.257 176.300 -0.016 0.000 1.065 141 M CA 1.437 56.718 55.300 -0.032 0.000 1.114 141 M CB -0.435 32.149 32.600 -0.026 0.000 1.361 141 M HN 0.097 nan 8.290 nan 0.000 0.408 142 D N 0.161 120.543 120.400 -0.030 0.000 2.178 142 D HA -0.152 4.510 4.640 0.035 0.000 0.202 142 D C 1.829 178.128 176.300 -0.001 0.000 0.974 142 D CA 1.145 55.137 54.000 -0.013 0.000 0.841 142 D CB -0.232 40.549 40.800 -0.031 0.000 0.953 142 D HN 0.396 nan 8.370 nan 0.000 0.478 143 M N 0.070 119.657 119.600 -0.022 0.000 2.099 143 M HA -0.115 4.386 4.480 0.035 0.000 0.262 143 M C 1.718 178.005 176.300 -0.023 0.000 1.067 143 M CA 1.345 56.620 55.300 -0.041 0.000 1.124 143 M CB 0.075 32.574 32.600 -0.170 0.000 1.353 143 M HN -0.078 nan 8.290 nan 0.000 0.410 144 L N -0.227 120.981 121.223 -0.024 0.000 2.492 144 L HA 0.163 4.525 4.340 0.035 0.000 0.223 144 L C 1.282 178.161 176.870 0.015 0.000 1.132 144 L CA 0.458 55.296 54.840 -0.004 0.000 0.850 144 L CB -0.649 41.414 42.059 0.007 0.000 0.966 144 L HN 0.720 nan 8.230 nan 0.000 0.454 145 G N 0.891 109.705 108.800 0.023 0.000 2.160 145 G HA2 -0.263 3.718 3.960 0.035 0.000 0.244 145 G HA3 -0.263 3.718 3.960 0.035 0.000 0.244 145 G C 0.041 174.964 174.900 0.038 0.000 1.022 145 G CA -0.136 44.983 45.100 0.032 0.000 0.741 145 G HN 0.236 nan 8.290 nan 0.000 0.508 146 L N 0.105 121.360 121.223 0.054 0.000 2.325 146 L HA 0.435 4.796 4.340 0.035 0.000 0.279 146 L C 0.433 177.354 176.870 0.084 0.000 1.054 146 L CA -1.124 53.772 54.840 0.093 0.000 0.804 146 L CB 0.960 43.119 42.059 0.166 0.000 1.200 146 L HN -0.001 nan 8.230 nan 0.000 0.436 147 D N 2.148 122.608 120.400 0.100 0.000 2.412 147 D HA -0.031 4.630 4.640 0.035 0.000 0.257 147 D C 0.748 177.099 176.300 0.085 0.000 1.217 147 D CA 0.406 54.456 54.000 0.082 0.000 0.897 147 D CB 0.907 41.760 40.800 0.088 0.000 1.132 147 D HN 0.418 nan 8.370 nan 0.000 0.493 148 K N 2.710 123.146 120.400 0.059 0.000 2.555 148 K HA -0.105 4.236 4.320 0.035 0.000 0.193 148 K C 1.811 178.488 176.600 0.128 0.000 1.032 148 K CA 0.257 56.581 56.287 0.061 0.000 1.004 148 K CB 0.210 32.709 32.500 -0.003 0.000 0.804 148 K HN 0.436 nan 8.250 nan 0.000 0.496 149 R N 0.401 120.965 120.500 0.107 0.000 2.152 149 R HA -0.088 4.273 4.340 0.035 0.000 0.232 149 R C 0.615 176.963 176.300 0.080 0.000 1.117 149 R CA 1.445 57.615 56.100 0.116 0.000 0.981 149 R CB -0.192 30.151 30.300 0.072 0.000 0.870 149 R HN -0.003 nan 8.270 nan 0.000 0.451 150 D N 0.882 121.310 120.400 0.046 0.000 2.319 150 D HA -0.020 4.641 4.640 0.035 0.000 0.230 150 D C 1.127 177.321 176.300 -0.176 0.000 1.094 150 D CA 0.430 54.384 54.000 -0.076 0.000 0.856 150 D CB -0.050 40.736 40.800 -0.023 0.000 0.915 150 D HN 0.653 nan 8.370 nan 0.000 0.517 151 H N -0.138 118.856 119.070 -0.127 0.000 2.421 151 H HA 0.023 4.600 4.556 0.035 0.000 0.298 151 H C 1.583 176.802 175.328 -0.181 0.000 1.087 151 H CA 1.317 57.281 56.048 -0.141 0.000 1.330 151 H CB -0.042 29.667 29.762 -0.088 0.000 1.388 151 H HN 0.093 nan 8.280 nan 0.000 0.526 152 E N 0.826 120.562 120.200 -0.773 0.000 2.106 152 E HA -0.109 4.262 4.350 0.035 0.000 0.192 152 E C 2.034 178.352 176.600 -0.470 0.000 0.984 152 E CA 0.774 56.852 56.400 -0.537 0.000 0.806 152 E CB 0.099 29.508 29.700 -0.485 0.000 0.750 152 E HN 0.533 nan 8.360 nan 0.000 0.458 153 K N 0.466 120.502 120.400 -0.607 0.000 2.032 153 K HA -0.154 4.187 4.320 0.035 0.000 0.209 153 K C 2.093 177.843 176.600 -1.416 0.000 1.048 153 K CA 1.020 56.675 56.287 -1.054 0.000 0.927 153 K CB -0.060 31.728 32.500 -1.187 0.000 0.712 153 K HN 0.147 nan 8.250 nan 0.000 0.441 154 I N 0.625 120.653 120.570 -0.902 0.000 2.286 154 I HA -0.174 4.017 4.170 0.035 0.000 0.245 154 I C 2.500 178.484 176.117 -0.221 0.000 1.104 154 I CA 1.101 62.083 61.300 -0.530 0.000 1.397 154 I CB -1.128 36.692 38.000 -0.300 0.000 1.072 154 I HN 0.102 nan 8.210 nan 0.000 0.417 155 S N 0.191 115.781 115.700 -0.183 0.000 2.382 155 S HA -0.212 4.280 4.470 0.035 0.000 0.228 155 S C 1.957 176.593 174.600 0.060 0.000 1.027 155 S CA 1.423 59.620 58.200 -0.005 0.000 0.991 155 S CB -0.059 63.139 63.200 -0.003 0.000 0.823 155 S HN 0.405 nan 8.310 nan 0.000 0.469 156 E N -0.449 119.710 120.200 -0.069 0.000 2.015 156 E HA -0.133 4.238 4.350 0.035 0.000 0.191 156 E C 1.810 178.524 176.600 0.190 0.000 0.991 156 E CA 1.375 57.801 56.400 0.043 0.000 0.802 156 E CB -0.143 29.534 29.700 -0.038 0.000 0.759 156 E HN 0.608 nan 8.360 nan 0.000 0.447 157 W N 0.284 121.599 121.300 0.025 0.000 2.342 157 W HA -0.175 4.506 4.660 0.035 0.000 0.297 157 W C 2.348 178.869 176.519 0.004 0.000 1.213 157 W CA 1.433 58.746 57.345 -0.054 0.000 1.251 157 W CB -1.463 27.901 29.460 -0.160 0.000 1.136 157 W HN 0.449 nan 8.180 nan 0.000 0.526 158 H N -0.619 118.567 119.070 0.194 0.000 2.423 158 H HA -0.072 4.505 4.556 0.035 0.000 0.297 158 H C 2.109 177.520 175.328 0.138 0.000 1.075 158 H CA 2.290 58.419 56.048 0.136 0.000 1.342 158 H CB -0.148 29.669 29.762 0.091 0.000 1.395 158 H HN -0.192 nan 8.280 nan 0.000 0.530 159 S N -0.439 115.205 115.700 -0.094 0.000 2.368 159 S HA -0.052 4.439 4.470 0.035 0.000 0.224 159 S C 2.377 176.992 174.600 0.026 0.000 1.029 159 S CA 0.796 58.940 58.200 -0.093 0.000 0.988 159 S CB -0.779 62.464 63.200 0.072 0.000 0.838 159 S HN 0.766 nan 8.310 nan 0.000 0.462 160 G N 1.674 110.550 108.800 0.127 0.000 2.529 160 G HA2 -0.235 3.746 3.960 0.035 0.000 0.219 160 G HA3 -0.235 3.746 3.960 0.035 0.000 0.219 160 G C 1.464 176.425 174.900 0.102 0.000 1.177 160 G CA 1.509 46.690 45.100 0.135 0.000 0.773 160 G HN 0.437 nan 8.290 nan 0.000 0.573 161 V N 1.585 121.535 119.914 0.062 0.000 2.295 161 V HA -0.101 4.040 4.120 0.035 0.000 0.246 161 V C 3.337 179.497 176.094 0.108 0.000 1.049 161 V CA 2.041 64.403 62.300 0.102 0.000 1.024 161 V CB -1.143 30.732 31.823 0.085 0.000 0.648 161 V HN 0.508 nan 8.190 nan 0.000 0.447 162 A N 0.236 123.043 122.820 -0.021 0.000 1.908 162 A HA -0.319 4.023 4.320 0.035 0.000 0.218 162 A C 2.077 179.688 177.584 0.044 0.000 1.181 162 A CA 2.307 54.325 52.037 -0.032 0.000 0.627 162 A CB -0.712 18.158 19.000 -0.217 0.000 0.818 162 A HN 0.580 nan 8.150 nan 0.000 0.445 163 D N -1.488 118.955 120.400 0.072 0.000 2.117 163 D HA -0.133 4.528 4.640 0.035 0.000 0.198 163 D C 1.587 177.969 176.300 0.136 0.000 0.982 163 D CA 1.148 55.210 54.000 0.103 0.000 0.828 163 D CB -0.309 40.566 40.800 0.124 0.000 0.967 163 D HN 0.350 nan 8.370 nan 0.000 0.464 164 F N 0.441 120.404 119.950 0.021 0.000 2.293 164 F HA 0.046 4.595 4.527 0.036 0.000 0.300 164 F C 1.807 177.606 175.800 -0.002 0.000 1.086 164 F CA 0.881 58.890 58.000 0.015 0.000 1.375 164 F CB -0.101 38.908 39.000 0.015 0.000 1.045 164 F HN -0.005 nan 8.300 nan 0.000 0.516 165 I N -0.424 120.092 120.570 -0.090 0.000 2.296 165 I HA -0.207 3.985 4.170 0.035 0.000 0.242 165 I C 2.484 178.474 176.117 -0.211 0.000 1.087 165 I CA 1.525 62.695 61.300 -0.217 0.000 1.393 165 I CB -0.745 37.207 38.000 -0.079 0.000 1.093 165 I HN 0.153 nan 8.210 nan 0.000 0.421 166 T N -1.943 112.561 114.554 -0.083 0.000 2.867 166 T HA 0.011 4.382 4.350 0.035 0.000 0.268 166 T C 1.138 175.818 174.700 -0.034 0.000 1.057 166 T CA 0.292 62.373 62.100 -0.032 0.000 1.136 166 T CB -0.438 68.498 68.868 0.113 0.000 0.874 166 T HN 0.064 nan 8.240 nan 0.000 0.466 167 S N 0.660 116.338 115.700 -0.037 0.000 2.576 167 S HA 0.421 4.913 4.470 0.035 0.000 0.276 167 S C 1.266 175.834 174.600 -0.054 0.000 1.339 167 S CA -0.643 57.545 58.200 -0.020 0.000 1.039 167 S CB 0.691 63.898 63.200 0.012 0.000 0.902 167 S HN 0.298 nan 8.310 nan 0.000 0.516 168 I N 1.663 122.210 120.570 -0.039 0.000 2.141 168 I HA -0.089 4.102 4.170 0.035 0.000 0.236 168 I C 1.271 177.365 176.117 -0.039 0.000 1.071 168 I CA 0.750 62.020 61.300 -0.051 0.000 1.345 168 I CB -0.156 37.811 38.000 -0.054 0.000 1.066 168 I HN 0.606 nan 8.210 nan 0.000 0.406 169 S N -0.629 115.060 115.700 -0.019 0.000 2.600 169 S HA 0.647 5.139 4.470 0.035 0.000 0.300 169 S C -0.721 173.894 174.600 0.025 0.000 1.087 169 S CA -0.804 57.396 58.200 -0.000 0.000 0.965 169 S CB 2.524 65.720 63.200 -0.007 0.000 1.089 169 S HN 0.170 nan 8.310 nan 0.000 0.496 170 Q N 0.575 120.402 119.800 0.045 0.000 2.421 170 Q HA 0.536 4.898 4.340 0.035 0.000 0.280 170 Q C -1.002 175.031 176.000 0.054 0.000 1.085 170 Q CA -0.801 55.043 55.803 0.067 0.000 0.807 170 Q CB 2.532 31.343 28.738 0.122 0.000 1.405 170 Q HN 0.957 nan 8.270 nan 0.000 0.419 171 S N 0.515 116.244 115.700 0.049 0.000 2.584 171 S HA 0.283 4.775 4.470 0.035 0.000 0.273 171 S C -1.988 172.638 174.600 0.043 0.000 1.311 171 S CA -1.039 57.183 58.200 0.036 0.000 1.034 171 S CB 1.006 64.220 63.200 0.023 0.000 0.939 171 S HN 0.373 nan 8.310 nan 0.000 0.513 172 P HA -0.193 nan 4.420 nan 0.000 0.218 172 P C 1.302 178.619 177.300 0.029 0.000 1.152 172 P CA 1.603 64.720 63.100 0.028 0.000 0.857 172 P CB 0.083 31.793 31.700 0.016 0.000 0.787 173 E N -0.765 119.450 120.200 0.025 0.000 2.072 173 E HA -0.143 4.228 4.350 0.035 0.000 0.190 173 E C 1.975 178.612 176.600 0.062 0.000 0.982 173 E CA 1.061 57.475 56.400 0.024 0.000 0.803 173 E CB -0.502 29.198 29.700 -0.000 0.000 0.755 173 E HN 0.077 nan 8.360 nan 0.000 0.453 174 A N 1.446 124.308 122.820 0.069 0.000 1.877 174 A HA -0.206 4.135 4.320 0.035 0.000 0.216 174 A C 2.205 179.872 177.584 0.139 0.000 1.186 174 A CA 1.701 53.808 52.037 0.115 0.000 0.620 174 A CB -0.582 18.477 19.000 0.098 0.000 0.822 174 A HN 0.251 nan 8.150 nan 0.000 0.443 175 R N -0.347 120.213 120.500 0.099 0.000 2.075 175 R HA -0.057 4.305 4.340 0.035 0.000 0.232 175 R C 2.264 178.562 176.300 -0.002 0.000 1.126 175 R CA 1.508 57.638 56.100 0.049 0.000 0.963 175 R CB -0.467 29.867 30.300 0.057 0.000 0.858 175 R HN 0.404 nan 8.270 nan 0.000 0.435 176 A N 0.080 122.921 122.820 0.036 0.000 1.883 176 A HA -0.266 4.076 4.320 0.035 0.000 0.217 176 A C 2.030 179.672 177.584 0.096 0.000 1.186 176 A CA 2.002 54.062 52.037 0.039 0.000 0.624 176 A CB -0.954 18.066 19.000 0.032 0.000 0.822 176 A HN 0.676 nan 8.150 nan 0.000 0.444 177 H N -0.336 118.761 119.070 0.045 0.000 2.428 177 H HA 0.028 4.605 4.556 0.035 0.000 0.296 177 H C 2.153 177.583 175.328 0.170 0.000 1.062 177 H CA 1.686 57.808 56.048 0.122 0.000 1.350 177 H CB -0.025 29.788 29.762 0.085 0.000 1.403 177 H HN 0.395 nan 8.280 nan 0.000 0.533 178 S N -0.074 115.649 115.700 0.038 0.000 2.387 178 S HA -0.074 4.417 4.470 0.035 0.000 0.226 178 S C 1.969 176.454 174.600 -0.191 0.000 1.026 178 S CA 0.981 59.140 58.200 -0.068 0.000 0.972 178 S CB -0.224 62.958 63.200 -0.030 0.000 0.814 178 S HN 0.441 nan 8.310 nan 0.000 0.477 179 L N 0.159 121.267 121.223 -0.192 0.000 2.179 179 L HA 0.157 4.518 4.340 0.035 0.000 0.208 179 L C 1.754 178.556 176.870 -0.114 0.000 1.096 179 L CA 1.265 55.983 54.840 -0.202 0.000 0.779 179 L CB -0.592 41.357 42.059 -0.183 0.000 0.922 179 L HN 0.456 nan 8.230 nan 0.000 0.443 180 W N -0.531 120.632 121.300 -0.228 0.000 2.402 180 W HA -0.176 4.505 4.660 0.035 0.000 0.286 180 W C 2.381 178.704 176.519 -0.327 0.000 1.221 180 W CA 1.613 58.821 57.345 -0.229 0.000 1.257 180 W CB -0.521 28.837 29.460 -0.169 0.000 1.120 180 W HN 0.210 nan 8.180 nan 0.000 0.551 181 C N 0.268 119.366 119.300 -0.338 0.000 2.446 181 C HA -0.168 4.314 4.460 0.035 0.000 0.277 181 C C 3.115 177.769 174.990 -0.559 0.000 1.275 181 C CA 1.989 60.706 59.018 -0.502 0.000 1.727 181 C CB -1.419 26.208 27.740 -0.188 0.000 2.010 181 C HN 0.514 nan 8.230 nan 0.000 0.486 182 S N 0.235 115.724 115.700 -0.353 0.000 2.436 182 S HA -0.112 4.379 4.470 0.035 0.000 0.228 182 S C 1.553 175.945 174.600 -0.347 0.000 1.014 182 S CA 1.119 59.153 58.200 -0.277 0.000 0.950 182 S CB -0.499 62.605 63.200 -0.160 0.000 0.784 182 S HN 0.694 nan 8.310 nan 0.000 0.504 183 E N 0.904 120.863 120.200 -0.401 0.000 2.077 183 E HA -0.136 4.235 4.350 0.035 0.000 0.193 183 E C 2.338 178.610 176.600 -0.545 0.000 0.989 183 E CA 1.241 57.411 56.400 -0.384 0.000 0.800 183 E CB -0.034 29.479 29.700 -0.312 0.000 0.746 183 E HN 0.401 nan 8.360 nan 0.000 0.452 184 Q N 0.052 119.292 119.800 -0.935 0.000 2.046 184 Q HA -0.134 4.227 4.340 0.035 0.000 0.200 184 Q C 2.421 177.775 176.000 -1.077 0.000 0.975 184 Q CA 1.034 56.060 55.803 -1.296 0.000 0.836 184 Q CB -0.305 26.980 28.738 -2.422 0.000 0.896 184 Q HN 0.359 nan 8.270 nan 0.000 0.428 185 L N 0.163 120.879 121.223 -0.844 0.000 2.017 185 L HA -0.202 4.159 4.340 0.035 0.000 0.208 185 L C 2.656 179.443 176.870 -0.139 0.000 1.073 185 L CA 1.428 56.082 54.840 -0.310 0.000 0.745 185 L CB -0.733 41.251 42.059 -0.124 0.000 0.894 185 L HN 0.181 nan 8.230 nan 0.000 0.432 186 S N -0.459 115.130 115.700 -0.185 0.000 2.359 186 S HA -0.304 4.187 4.470 0.035 0.000 0.223 186 S C 1.997 176.534 174.600 -0.105 0.000 1.039 186 S CA 1.805 59.934 58.200 -0.118 0.000 1.042 186 S CB -0.211 62.911 63.200 -0.130 0.000 0.915 186 S HN 0.448 nan 8.310 nan 0.000 0.439 187 Q N -1.582 118.121 119.800 -0.162 0.000 2.291 187 Q HA -0.112 4.249 4.340 0.035 0.000 0.206 187 Q C 1.747 177.719 176.000 -0.048 0.000 0.976 187 Q CA 1.542 57.273 55.803 -0.121 0.000 0.875 187 Q CB -0.161 28.477 28.738 -0.166 0.000 0.927 187 Q HN 0.828 nan 8.270 nan 0.000 0.450 188 Y N -0.088 120.112 120.300 -0.166 0.000 2.262 188 Y HA -0.012 4.559 4.550 0.035 0.000 0.295 188 Y C 1.575 177.469 175.900 -0.009 0.000 1.121 188 Y CA 0.889 58.963 58.100 -0.044 0.000 1.144 188 Y CB 0.214 38.709 38.460 0.058 0.000 1.043 188 Y HN -0.044 nan 8.280 nan 0.000 0.528 189 L N -0.685 120.591 121.223 0.088 0.000 2.375 189 L HA -0.069 4.293 4.340 0.035 0.000 0.215 189 L C 2.183 179.025 176.870 -0.047 0.000 1.108 189 L CA 0.462 55.314 54.840 0.021 0.000 0.830 189 L CB -0.269 41.853 42.059 0.106 0.000 0.959 189 L HN 0.297 nan 8.230 nan 0.000 0.457 190 M N 0.822 120.393 119.600 -0.049 0.000 2.117 190 M HA -0.063 4.438 4.480 0.035 0.000 0.262 190 M C -0.761 175.498 176.300 -0.067 0.000 1.065 190 M CA 2.073 57.342 55.300 -0.052 0.000 1.114 190 M CB -0.936 31.635 32.600 -0.049 0.000 1.361 190 M HN -0.083 nan 8.290 nan 0.000 0.408 191 P HA -0.074 nan 4.420 nan 0.000 0.222 191 P C 1.543 178.782 177.300 -0.101 0.000 1.147 191 P CA 0.970 64.014 63.100 -0.093 0.000 0.790 191 P CB -0.082 31.553 31.700 -0.109 0.000 0.780 192 V N -0.017 119.823 119.914 -0.124 0.000 2.323 192 V HA -0.179 3.963 4.120 0.035 0.000 0.244 192 V C 2.341 178.393 176.094 -0.070 0.000 1.041 192 V CA 1.360 63.595 62.300 -0.108 0.000 1.025 192 V CB -0.998 30.749 31.823 -0.127 0.000 0.656 192 V HN 0.037 nan 8.190 nan 0.000 0.451 193 I N 0.144 120.680 120.570 -0.058 0.000 2.248 193 I HA -0.213 3.978 4.170 0.035 0.000 0.248 193 I C 2.506 178.595 176.117 -0.045 0.000 1.107 193 I CA 1.583 62.856 61.300 -0.045 0.000 1.373 193 I CB -1.192 36.787 38.000 -0.035 0.000 1.055 193 I HN 0.348 nan 8.210 nan 0.000 0.418 194 K N 0.852 121.223 120.400 -0.048 0.000 2.025 194 K HA -0.133 4.209 4.320 0.035 0.000 0.207 194 K C 1.944 178.518 176.600 -0.044 0.000 1.049 194 K CA 0.933 57.194 56.287 -0.043 0.000 0.933 194 K CB -0.585 31.890 32.500 -0.043 0.000 0.714 194 K HN 0.294 nan 8.250 nan 0.000 0.438 195 E N 1.030 121.200 120.200 -0.051 0.000 2.086 195 E HA -0.191 4.180 4.350 0.035 0.000 0.200 195 E C 1.944 178.516 176.600 -0.046 0.000 1.012 195 E CA 1.388 57.759 56.400 -0.049 0.000 0.812 195 E CB -0.007 29.659 29.700 -0.056 0.000 0.743 195 E HN 0.289 nan 8.360 nan 0.000 0.453 196 R N -0.278 120.192 120.500 -0.050 0.000 2.300 196 R HA 0.078 4.440 4.340 0.035 0.000 0.199 196 R C 2.178 178.445 176.300 -0.055 0.000 0.920 196 R CA 0.138 56.207 56.100 -0.052 0.000 1.046 196 R CB 0.085 30.353 30.300 -0.054 0.000 0.984 196 R HN -0.087 nan 8.270 nan 0.000 0.493 197 R N 1.022 121.493 120.500 -0.049 0.000 2.115 197 R HA -0.091 4.270 4.340 0.035 0.000 0.230 197 R C 1.681 177.954 176.300 -0.046 0.000 1.111 197 R CA 1.747 57.818 56.100 -0.047 0.000 0.976 197 R CB 0.068 30.344 30.300 -0.040 0.000 0.870 197 R HN 0.223 nan 8.270 nan 0.000 0.445 198 V N -3.547 116.342 119.914 -0.042 0.000 3.572 198 V HA 0.341 4.483 4.120 0.035 0.000 0.260 198 V C 0.217 176.287 176.094 -0.039 0.000 1.324 198 V CA 0.318 62.595 62.300 -0.038 0.000 1.068 198 V CB -0.114 31.689 31.823 -0.032 0.000 0.837 198 V HN 0.234 nan 8.190 nan 0.000 0.450 199 N N 2.601 121.276 118.700 -0.041 0.000 2.904 199 N HA 0.465 5.226 4.740 0.035 0.000 0.257 199 N C -2.747 172.735 175.510 -0.047 0.000 1.363 199 N CA -1.690 51.336 53.050 -0.040 0.000 0.856 199 N CB 1.441 39.907 38.487 -0.034 0.000 1.166 199 N HN 0.351 nan 8.380 nan 0.000 0.499 200 P HA 0.392 nan 4.420 nan 0.000 0.276 200 P C 0.077 177.339 177.300 -0.063 0.000 1.261 200 P CA -0.176 62.884 63.100 -0.066 0.000 0.800 200 P CB 1.681 33.332 31.700 -0.082 0.000 1.066 201 G N -0.661 108.097 108.800 -0.069 0.000 3.259 201 G HA2 0.326 4.307 3.960 0.035 0.000 0.178 201 G HA3 0.326 4.307 3.960 0.035 0.000 0.178 201 G C 0.256 175.102 174.900 -0.091 0.000 1.129 201 G CA -0.266 44.794 45.100 -0.066 0.000 0.816 201 G HN 0.385 nan 8.290 nan 0.000 0.634 202 S N 0.890 116.533 115.700 -0.095 0.000 2.540 202 S HA 0.159 4.650 4.470 0.035 0.000 0.218 202 S C 0.476 175.024 174.600 -0.086 0.000 0.977 202 S CA -0.148 57.967 58.200 -0.142 0.000 0.918 202 S CB -0.165 62.876 63.200 -0.265 0.000 0.806 202 S HN 0.686 nan 8.310 nan 0.000 0.496 203 D N 1.094 121.473 120.400 -0.035 0.000 2.360 203 D HA 0.052 4.713 4.640 0.035 0.000 0.242 203 D C 1.195 177.467 176.300 -0.046 0.000 1.184 203 D CA -0.506 53.498 54.000 0.006 0.000 0.930 203 D CB 1.059 41.864 40.800 0.008 0.000 1.161 203 D HN -0.028 nan 8.370 nan 0.000 0.447 204 L N 1.055 122.261 121.223 -0.028 0.000 2.083 204 L HA -0.129 4.232 4.340 0.035 0.000 0.209 204 L C 2.313 179.135 176.870 -0.079 0.000 1.083 204 L CA 1.304 56.108 54.840 -0.058 0.000 0.752 204 L CB -0.383 41.658 42.059 -0.030 0.000 0.899 204 L HN 0.542 nan 8.230 nan 0.000 0.433 205 I N -1.536 119.002 120.570 -0.053 0.000 2.142 205 I HA -0.328 3.863 4.170 0.035 0.000 0.240 205 I C 2.436 178.504 176.117 -0.081 0.000 1.078 205 I CA 1.436 62.706 61.300 -0.050 0.000 1.343 205 I CB -0.544 37.438 38.000 -0.031 0.000 1.046 205 I HN 0.169 nan 8.210 nan 0.000 0.405 206 S N 0.910 116.556 115.700 -0.091 0.000 2.374 206 S HA -0.170 4.321 4.470 0.035 0.000 0.227 206 S C 1.978 176.479 174.600 -0.167 0.000 1.037 206 S CA 1.501 59.636 58.200 -0.110 0.000 1.024 206 S CB -0.397 62.743 63.200 -0.100 0.000 0.861 206 S HN 0.333 nan 8.310 nan 0.000 0.456 207 I N 1.212 121.637 120.570 -0.243 0.000 2.252 207 I HA -0.158 4.033 4.170 0.035 0.000 0.245 207 I C 1.976 177.863 176.117 -0.383 0.000 1.102 207 I CA 0.961 62.004 61.300 -0.429 0.000 1.385 207 I CB -0.422 37.145 38.000 -0.722 0.000 1.064 207 I HN 0.214 nan 8.210 nan 0.000 0.414 208 L N -0.169 120.919 121.223 -0.226 0.000 2.083 208 L HA -0.242 4.119 4.340 0.035 0.000 0.209 208 L C 2.646 179.477 176.870 -0.066 0.000 1.083 208 L CA 1.095 55.887 54.840 -0.080 0.000 0.752 208 L CB -0.716 41.332 42.059 -0.018 0.000 0.899 208 L HN 0.412 nan 8.230 nan 0.000 0.433 209 C N -0.759 118.488 119.300 -0.087 0.000 2.446 209 C HA -0.106 4.376 4.460 0.035 0.000 0.277 209 C C 2.587 177.529 174.990 -0.080 0.000 1.275 209 C CA 1.345 60.321 59.018 -0.070 0.000 1.727 209 C CB -1.036 26.663 27.740 -0.068 0.000 2.010 209 C HN 0.625 nan 8.230 nan 0.000 0.486 210 T N -0.652 113.832 114.554 -0.116 0.000 3.235 210 T HA 0.296 4.668 4.350 0.035 0.000 0.251 210 T C 0.905 175.518 174.700 -0.145 0.000 1.060 210 T CA 0.954 62.981 62.100 -0.122 0.000 0.949 210 T CB -0.403 68.385 68.868 -0.134 0.000 1.020 210 T HN 0.827 nan 8.240 nan 0.000 0.564 211 S N 1.801 117.430 115.700 -0.118 0.000 4.138 211 S HA -0.373 4.119 4.470 0.035 0.000 0.574 211 S C 0.590 175.053 174.600 -0.229 0.000 1.895 211 S CA 1.164 59.302 58.200 -0.103 0.000 4.239 211 S CB -1.612 61.532 63.200 -0.094 0.000 0.264 211 S HN 0.641 nan 8.310 nan 0.000 0.489 212 E N 0.627 120.502 120.200 -0.542 0.000 2.815 212 E HA 0.427 4.798 4.350 0.035 0.000 0.211 212 E C -1.049 175.381 176.600 -0.284 0.000 1.004 212 E CA -0.451 55.726 56.400 -0.372 0.000 1.173 212 E CB 0.193 29.700 29.700 -0.320 0.000 1.163 212 E HN 0.459 nan 8.360 nan 0.000 0.449 217 A N 3.906 126.750 122.820 0.040 0.000 2.880 217 A HA 0.768 5.110 4.320 0.035 0.000 0.328 217 A C -0.346 177.249 177.584 0.017 0.000 1.440 217 A CA -0.518 51.532 52.037 0.022 0.000 1.068 217 A CB 0.021 19.029 19.000 0.013 0.000 1.163 217 A HN 0.874 nan 8.150 nan 0.000 0.510 218 L N 1.874 123.109 121.223 0.020 0.000 2.417 218 L HA 0.309 4.670 4.340 0.035 0.000 0.268 218 L C 1.270 178.144 176.870 0.006 0.000 1.158 218 L CA -0.288 54.563 54.840 0.018 0.000 0.819 218 L CB 1.191 43.266 42.059 0.027 0.000 1.112 218 L HN 0.748 nan 8.230 nan 0.000 0.458 219 S N -0.027 115.677 115.700 0.006 0.000 2.669 219 S HA 0.151 4.642 4.470 0.035 0.000 0.270 219 S C 0.590 175.189 174.600 -0.002 0.000 1.225 219 S CA -0.764 57.436 58.200 -0.000 0.000 0.991 219 S CB 1.225 64.425 63.200 0.001 0.000 0.987 219 S HN 0.609 nan 8.310 nan 0.000 0.552 220 D N 0.777 121.173 120.400 -0.008 0.000 2.097 220 D HA -0.093 4.568 4.640 0.035 0.000 0.195 220 D C 1.684 177.979 176.300 -0.008 0.000 0.989 220 D CA 1.373 55.366 54.000 -0.011 0.000 0.827 220 D CB -0.255 40.535 40.800 -0.017 0.000 0.966 220 D HN 0.552 nan 8.370 nan 0.000 0.456 221 K N 0.933 121.330 120.400 -0.006 0.000 2.057 221 K HA -0.113 4.229 4.320 0.035 0.000 0.207 221 K C 1.535 178.138 176.600 0.004 0.000 1.049 221 K CA 1.140 57.425 56.287 -0.004 0.000 0.931 221 K CB -0.075 32.423 32.500 -0.004 0.000 0.714 221 K HN 0.013 nan 8.250 nan 0.000 0.440 222 D N 0.123 120.528 120.400 0.007 0.000 2.097 222 D HA -0.151 4.510 4.640 0.035 0.000 0.195 222 D C 1.980 178.290 176.300 0.017 0.000 0.989 222 D CA 1.383 55.392 54.000 0.015 0.000 0.827 222 D CB -0.142 40.668 40.800 0.017 0.000 0.966 222 D HN 0.239 nan 8.370 nan 0.000 0.456 223 I N 0.752 121.330 120.570 0.012 0.000 2.127 223 I HA -0.266 3.925 4.170 0.035 0.000 0.241 223 I C 2.504 178.629 176.117 0.014 0.000 1.075 223 I CA 0.520 61.827 61.300 0.012 0.000 1.334 223 I CB -0.293 37.708 38.000 0.002 0.000 1.040 223 I HN 0.006 nan 8.210 nan 0.000 0.405 224 L N 1.543 122.771 121.223 0.008 0.000 1.997 224 L HA -0.278 4.083 4.340 0.035 0.000 0.216 224 L C 2.591 179.474 176.870 0.021 0.000 1.074 224 L CA 2.420 57.266 54.840 0.011 0.000 0.763 224 L CB -1.005 41.054 42.059 0.000 0.000 0.890 224 L HN 0.244 nan 8.230 nan 0.000 0.434 225 A N -0.720 122.112 122.820 0.021 0.000 1.883 225 A HA -0.236 4.105 4.320 0.035 0.000 0.217 225 A C 2.400 180.007 177.584 0.037 0.000 1.186 225 A CA 2.126 54.181 52.037 0.030 0.000 0.624 225 A CB -1.087 17.930 19.000 0.028 0.000 0.822 225 A HN 0.583 nan 8.150 nan 0.000 0.444 226 L N 0.400 121.643 121.223 0.034 0.000 1.970 226 L HA -0.204 4.157 4.340 0.035 0.000 0.212 226 L C 2.595 179.487 176.870 0.037 0.000 1.071 226 L CA 2.234 57.097 54.840 0.037 0.000 0.751 226 L CB -0.358 41.723 42.059 0.038 0.000 0.889 226 L HN 0.658 nan 8.230 nan 0.000 0.432 227 I N -2.651 117.938 120.570 0.032 0.000 2.361 227 I HA -0.282 3.909 4.170 0.035 0.000 0.251 227 I C 2.370 178.513 176.117 0.043 0.000 1.133 227 I CA 1.338 62.656 61.300 0.030 0.000 1.413 227 I CB -0.698 37.317 38.000 0.026 0.000 1.073 227 I HN 0.289 nan 8.210 nan 0.000 0.424 228 L N 1.386 122.640 121.223 0.052 0.000 2.042 228 L HA -0.217 4.145 4.340 0.035 0.000 0.210 228 L C 2.601 179.520 176.870 0.082 0.000 1.076 228 L CA 1.623 56.505 54.840 0.069 0.000 0.749 228 L CB -0.806 41.290 42.059 0.061 0.000 0.893 228 L HN 0.382 nan 8.230 nan 0.000 0.432 229 N N -0.523 118.219 118.700 0.070 0.000 2.142 229 N HA -0.130 4.631 4.740 0.035 0.000 0.186 229 N C 1.847 177.399 175.510 0.070 0.000 1.023 229 N CA 1.209 54.306 53.050 0.078 0.000 0.852 229 N CB -0.284 38.243 38.487 0.068 0.000 0.998 229 N HN 0.114 nan 8.380 nan 0.000 0.424 230 V N 1.777 121.717 119.914 0.043 0.000 2.332 230 V HA -0.202 3.939 4.120 0.035 0.000 0.248 230 V C 2.451 178.553 176.094 0.014 0.000 1.055 230 V CA 1.095 63.404 62.300 0.015 0.000 1.038 230 V CB -0.596 31.219 31.823 -0.014 0.000 0.651 230 V HN 0.193 nan 8.190 nan 0.000 0.450 231 L N -0.147 121.094 121.223 0.030 0.000 2.013 231 L HA -0.192 4.170 4.340 0.035 0.000 0.212 231 L C 2.213 179.121 176.870 0.065 0.000 1.073 231 L CA 2.032 56.887 54.840 0.024 0.000 0.753 231 L CB -0.540 41.556 42.059 0.061 0.000 0.890 231 L HN 0.226 nan 8.230 nan 0.000 0.432 232 L N -0.841 120.477 121.223 0.158 0.000 2.093 232 L HA -0.131 4.231 4.340 0.035 0.000 0.208 232 L C 2.624 179.612 176.870 0.198 0.000 1.085 232 L CA 1.086 56.074 54.840 0.247 0.000 0.755 232 L CB -0.930 41.261 42.059 0.220 0.000 0.904 232 L HN 0.373 nan 8.230 nan 0.000 0.435 233 A N -0.092 122.809 122.820 0.136 0.000 1.897 233 A HA 0.033 4.374 4.320 0.035 0.000 0.215 233 A C 2.319 179.971 177.584 0.113 0.000 1.181 233 A CA 1.396 53.511 52.037 0.129 0.000 0.620 233 A CB -0.521 18.539 19.000 0.099 0.000 0.821 233 A HN 0.344 nan 8.150 nan 0.000 0.443 234 A N -1.654 121.201 122.820 0.058 0.000 2.275 234 A HA 0.301 4.642 4.320 0.035 0.000 0.212 234 A C 1.800 179.409 177.584 0.041 0.000 1.201 234 A CA 1.371 53.431 52.037 0.038 0.000 0.843 234 A CB -0.346 18.617 19.000 -0.062 0.000 0.873 234 A HN 0.383 nan 8.150 nan 0.000 0.492 235 T N -0.815 113.758 114.554 0.032 0.000 3.146 235 T HA 0.027 4.398 4.350 0.035 0.000 0.235 235 T C 1.686 176.438 174.700 0.085 0.000 0.985 235 T CA 0.915 63.000 62.100 -0.024 0.000 1.265 235 T CB -0.137 68.559 68.868 -0.287 0.000 0.946 235 T HN 0.491 nan 8.240 nan 0.000 0.418 236 E N 1.340 121.644 120.200 0.173 0.000 2.038 236 E HA -0.115 4.256 4.350 0.035 0.000 0.195 236 E C -0.836 175.865 176.600 0.169 0.000 1.000 236 E CA 1.546 58.066 56.400 0.201 0.000 0.803 236 E CB -0.934 28.906 29.700 0.233 0.000 0.750 236 E HN 0.349 nan 8.360 nan 0.000 0.448 237 P HA -0.184 nan 4.420 nan 0.000 0.219 237 P C 0.791 178.204 177.300 0.188 0.000 1.146 237 P CA 1.725 64.926 63.100 0.169 0.000 0.808 237 P CB 0.029 31.841 31.700 0.186 0.000 0.779 238 A N 1.039 123.977 122.820 0.198 0.000 1.841 238 A HA -0.218 4.123 4.320 0.035 0.000 0.214 238 A C 1.967 179.685 177.584 0.223 0.000 1.195 238 A CA 2.192 54.365 52.037 0.228 0.000 0.611 238 A CB -1.545 17.598 19.000 0.238 0.000 0.835 238 A HN 0.263 nan 8.150 nan 0.000 0.443 239 D N 0.130 120.654 120.400 0.206 0.000 2.144 239 D HA -0.183 4.479 4.640 0.035 0.000 0.199 239 D C 1.675 178.075 176.300 0.168 0.000 0.984 239 D CA 1.642 55.758 54.000 0.193 0.000 0.834 239 D CB -0.373 40.524 40.800 0.161 0.000 0.955 239 D HN 0.523 nan 8.370 nan 0.000 0.465 240 K N -0.029 120.467 120.400 0.160 0.000 2.002 240 K HA -0.087 4.254 4.320 0.035 0.000 0.209 240 K C 2.299 178.995 176.600 0.159 0.000 1.048 240 K CA 1.763 58.140 56.287 0.150 0.000 0.930 240 K CB -0.512 32.072 32.500 0.140 0.000 0.714 240 K HN 0.159 nan 8.250 nan 0.000 0.438 241 T N 2.526 117.176 114.554 0.161 0.000 2.665 241 T HA -0.192 4.179 4.350 0.035 0.000 0.268 241 T C 1.806 176.600 174.700 0.156 0.000 1.035 241 T CA 1.453 63.648 62.100 0.158 0.000 1.151 241 T CB -0.379 68.589 68.868 0.167 0.000 0.862 241 T HN 0.098 nan 8.240 nan 0.000 0.438 242 L N 1.523 122.838 121.223 0.153 0.000 2.013 242 L HA -0.048 4.313 4.340 0.035 0.000 0.212 242 L C 2.631 179.572 176.870 0.117 0.000 1.073 242 L CA 2.115 57.029 54.840 0.124 0.000 0.753 242 L CB -1.182 40.949 42.059 0.121 0.000 0.890 242 L HN 0.252 nan 8.230 nan 0.000 0.432 243 A N -0.586 122.317 122.820 0.138 0.000 1.877 243 A HA -0.173 4.168 4.320 0.035 0.000 0.216 243 A C 2.234 179.930 177.584 0.186 0.000 1.186 243 A CA 2.079 54.203 52.037 0.144 0.000 0.620 243 A CB -0.953 18.137 19.000 0.149 0.000 0.822 243 A HN 0.518 nan 8.150 nan 0.000 0.443 244 L N -1.267 120.084 121.223 0.214 0.000 1.994 244 L HA -0.218 4.143 4.340 0.035 0.000 0.208 244 L C 2.837 179.858 176.870 0.252 0.000 1.071 244 L CA 1.936 56.950 54.840 0.289 0.000 0.745 244 L CB -0.561 41.670 42.059 0.286 0.000 0.892 244 L HN 0.526 nan 8.230 nan 0.000 0.431 245 M N -0.169 119.538 119.600 0.179 0.000 2.082 245 M HA -0.257 4.245 4.480 0.035 0.000 0.258 245 M C 2.325 178.661 176.300 0.061 0.000 1.069 245 M CA 1.947 57.327 55.300 0.134 0.000 1.102 245 M CB -0.059 32.620 32.600 0.133 0.000 1.336 245 M HN 0.169 nan 8.290 nan 0.000 0.404 246 I N -0.353 120.248 120.570 0.051 0.000 2.226 246 I HA -0.286 3.905 4.170 0.035 0.000 0.245 246 I C 2.423 178.514 176.117 -0.043 0.000 1.100 246 I CA 1.486 62.783 61.300 -0.005 0.000 1.374 246 I CB -1.719 36.271 38.000 -0.017 0.000 1.057 246 I HN 0.413 nan 8.210 nan 0.000 0.413 247 Y N 1.980 122.197 120.300 -0.138 0.000 2.145 247 Y HA -0.258 4.312 4.550 0.035 0.000 0.286 247 Y C 2.904 178.534 175.900 -0.450 0.000 1.145 247 Y CA 1.889 59.816 58.100 -0.289 0.000 1.148 247 Y CB -0.545 37.685 38.460 -0.382 0.000 0.981 247 Y HN 0.230 nan 8.280 nan 0.000 0.507 248 H N -0.319 118.407 119.070 -0.575 0.000 2.428 248 H HA -0.045 4.532 4.556 0.035 0.000 0.296 248 H C 2.391 177.254 175.328 -0.774 0.000 1.062 248 H CA 1.549 57.014 56.048 -0.972 0.000 1.350 248 H CB -0.137 28.768 29.762 -1.427 0.000 1.403 248 H HN 0.389 nan 8.280 nan 0.000 0.533 249 L N 0.307 121.347 121.223 -0.305 0.000 2.046 249 L HA -0.166 4.196 4.340 0.035 0.000 0.208 249 L C 2.477 179.254 176.870 -0.153 0.000 1.077 249 L CA 0.836 55.624 54.840 -0.088 0.000 0.747 249 L CB -0.325 41.730 42.059 -0.006 0.000 0.896 249 L HN 0.180 nan 8.230 nan 0.000 0.432 250 L N -0.375 120.708 121.223 -0.234 0.000 2.291 250 L HA -0.147 4.214 4.340 0.035 0.000 0.214 250 L C 2.015 178.711 176.870 -0.290 0.000 1.120 250 L CA 0.573 55.281 54.840 -0.219 0.000 0.799 250 L CB -0.337 41.611 42.059 -0.185 0.000 0.925 250 L HN 0.319 nan 8.230 nan 0.000 0.446 251 N N 0.455 118.864 118.700 -0.486 0.000 2.446 251 N HA -0.084 4.677 4.740 0.035 0.000 0.179 251 N C 0.071 175.426 175.510 -0.259 0.000 1.054 251 N CA 0.624 53.383 53.050 -0.485 0.000 0.905 251 N CB 0.128 38.108 38.487 -0.844 0.000 0.973 251 N HN 0.244 nan 8.380 nan 0.000 0.448 252 N N 0.305 118.892 118.700 -0.189 0.000 2.886 252 N HA 0.217 4.978 4.740 0.035 0.000 0.285 252 N C -2.144 173.343 175.510 -0.039 0.000 1.706 252 N CA -1.243 51.768 53.050 -0.065 0.000 0.904 252 N CB 1.626 40.138 38.487 0.041 0.000 1.224 252 N HN 0.170 nan 8.380 nan 0.000 0.488 253 P HA -0.200 nan 4.420 nan 0.000 0.220 253 P C 0.901 178.191 177.300 -0.017 0.000 1.144 253 P CA 1.269 64.343 63.100 -0.044 0.000 0.800 253 P CB 0.584 32.257 31.700 -0.045 0.000 0.772 254 E N -0.219 119.978 120.200 -0.005 0.000 2.371 254 E HA -0.080 4.291 4.350 0.035 0.000 0.194 254 E C 2.216 178.837 176.600 0.034 0.000 1.012 254 E CA 0.751 57.156 56.400 0.008 0.000 0.860 254 E CB -0.459 29.243 29.700 0.004 0.000 0.811 254 E HN 0.315 nan 8.360 nan 0.000 0.502 255 Q N -0.775 119.053 119.800 0.047 0.000 2.137 255 Q HA -0.095 4.266 4.340 0.035 0.000 0.198 255 Q C 2.009 178.037 176.000 0.047 0.000 0.960 255 Q CA 1.197 57.043 55.803 0.072 0.000 0.847 255 Q CB -0.150 28.636 28.738 0.081 0.000 0.915 255 Q HN 0.268 nan 8.270 nan 0.000 0.448 256 M N 1.595 121.210 119.600 0.025 0.000 2.082 256 M HA -0.191 4.311 4.480 0.035 0.000 0.258 256 M C 1.314 177.616 176.300 0.003 0.000 1.069 256 M CA 1.614 56.916 55.300 0.002 0.000 1.102 256 M CB -0.215 32.371 32.600 -0.024 0.000 1.336 256 M HN 0.042 nan 8.290 nan 0.000 0.404 257 N N 0.531 119.236 118.700 0.008 0.000 2.244 257 N HA -0.128 4.633 4.740 0.035 0.000 0.183 257 N C 1.213 176.733 175.510 0.018 0.000 1.016 257 N CA 1.516 54.570 53.050 0.006 0.000 0.866 257 N CB -0.551 37.938 38.487 0.003 0.000 0.980 257 N HN 0.473 nan 8.380 nan 0.000 0.430 258 D N 0.239 120.664 120.400 0.042 0.000 2.117 258 D HA -0.071 4.591 4.640 0.035 0.000 0.197 258 D C 2.044 178.375 176.300 0.050 0.000 0.987 258 D CA 0.566 54.608 54.000 0.069 0.000 0.829 258 D CB -0.263 40.639 40.800 0.169 0.000 0.961 258 D HN 0.038 nan 8.370 nan 0.000 0.460 259 V N 1.166 121.098 119.914 0.030 0.000 2.358 259 V HA -0.186 3.955 4.120 0.035 0.000 0.246 259 V C 2.672 178.766 176.094 -0.000 0.000 1.047 259 V CA 1.004 63.309 62.300 0.008 0.000 1.035 259 V CB -0.484 31.337 31.823 -0.003 0.000 0.658 259 V HN 0.167 nan 8.190 nan 0.000 0.452 260 L N 0.235 121.455 121.223 -0.005 0.000 2.079 260 L HA -0.164 4.197 4.340 0.035 0.000 0.210 260 L C 2.492 179.358 176.870 -0.008 0.000 1.081 260 L CA 1.674 56.507 54.840 -0.013 0.000 0.752 260 L CB -0.593 41.457 42.059 -0.016 0.000 0.896 260 L HN 0.378 nan 8.230 nan 0.000 0.433 261 A N -2.050 120.771 122.820 0.001 0.000 2.178 261 A HA -0.029 4.312 4.320 0.035 0.000 0.211 261 A C 0.275 177.863 177.584 0.006 0.000 1.157 261 A CA 0.490 52.529 52.037 0.002 0.000 0.780 261 A CB 0.014 19.017 19.000 0.004 0.000 0.828 261 A HN 0.316 nan 8.150 nan 0.000 0.476 262 D N -1.367 119.039 120.400 0.010 0.000 2.470 262 D HA 0.285 4.946 4.640 0.035 0.000 0.233 262 D C 0.580 176.885 176.300 0.008 0.000 1.372 262 D CA -0.448 53.559 54.000 0.012 0.000 0.994 262 D CB 0.774 41.588 40.800 0.023 0.000 1.377 262 D HN -0.093 nan 8.370 nan 0.000 0.586 263 R N 1.193 121.692 120.500 -0.001 0.000 2.236 263 R HA -0.002 4.359 4.340 0.035 0.000 0.208 263 R C 1.730 178.027 176.300 -0.004 0.000 1.036 263 R CA 0.605 56.701 56.100 -0.007 0.000 1.001 263 R CB -0.463 29.828 30.300 -0.015 0.000 0.896 263 R HN 0.482 nan 8.270 nan 0.000 0.464 264 S N 0.559 116.260 115.700 0.002 0.000 2.469 264 S HA -0.051 4.441 4.470 0.035 0.000 0.238 264 S C 1.999 176.606 174.600 0.013 0.000 0.998 264 S CA 0.622 58.825 58.200 0.006 0.000 0.957 264 S CB -0.399 62.808 63.200 0.011 0.000 0.764 264 S HN 0.235 nan 8.310 nan 0.000 0.514 265 L N 0.900 122.130 121.223 0.011 0.000 2.275 265 L HA -0.026 4.335 4.340 0.035 0.000 0.215 265 L C 2.498 179.365 176.870 -0.005 0.000 1.119 265 L CA 0.399 55.239 54.840 0.000 0.000 0.790 265 L CB -0.626 41.428 42.059 -0.009 0.000 0.919 265 L HN 0.234 nan 8.230 nan 0.000 0.443 266 V N 0.704 120.619 119.914 0.002 0.000 2.231 266 V HA -0.252 3.889 4.120 0.035 0.000 0.250 266 V C -0.016 176.105 176.094 0.045 0.000 1.058 266 V CA 2.370 64.676 62.300 0.011 0.000 1.022 266 V CB -1.542 30.280 31.823 -0.002 0.000 0.640 266 V HN 0.346 nan 8.190 nan 0.000 0.445 267 P HA -0.195 nan 4.420 nan 0.000 0.216 267 P C 1.706 179.148 177.300 0.236 0.000 1.154 267 P CA 1.690 64.871 63.100 0.137 0.000 0.865 267 P CB -0.157 31.601 31.700 0.096 0.000 0.789 268 R N -0.706 119.858 120.500 0.107 0.000 2.062 268 R HA -0.049 4.312 4.340 0.035 0.000 0.231 268 R C 2.348 178.623 176.300 -0.040 0.000 1.136 268 R CA 1.540 57.653 56.100 0.021 0.000 0.948 268 R CB -1.321 28.943 30.300 -0.060 0.000 0.845 268 R HN 0.135 nan 8.270 nan 0.000 0.430 269 A N 1.638 124.433 122.820 -0.042 0.000 1.927 269 A HA -0.216 4.126 4.320 0.035 0.000 0.220 269 A C 2.205 179.833 177.584 0.073 0.000 1.185 269 A CA 1.564 53.597 52.037 -0.007 0.000 0.639 269 A CB -0.656 18.364 19.000 0.033 0.000 0.820 269 A HN 0.213 nan 8.150 nan 0.000 0.451 270 I N -0.477 120.165 120.570 0.120 0.000 2.099 270 I HA -0.309 3.882 4.170 0.035 0.000 0.239 270 I C 3.034 179.203 176.117 0.086 0.000 1.066 270 I CA 1.263 62.668 61.300 0.175 0.000 1.324 270 I CB -0.463 37.721 38.000 0.307 0.000 1.037 270 I HN 0.366 nan 8.210 nan 0.000 0.401 271 A N 0.330 123.179 122.820 0.048 0.000 1.908 271 A HA -0.302 4.039 4.320 0.035 0.000 0.218 271 A C 2.210 179.605 177.584 -0.315 0.000 1.181 271 A CA 2.335 54.215 52.037 -0.262 0.000 0.627 271 A CB -0.670 18.170 19.000 -0.267 0.000 0.818 271 A HN 0.486 nan 8.150 nan 0.000 0.445 272 E N -0.406 119.668 120.200 -0.210 0.000 2.204 272 E HA -0.087 4.284 4.350 0.035 0.000 0.194 272 E C 1.896 178.462 176.600 -0.056 0.000 0.989 272 E CA 1.798 58.042 56.400 -0.259 0.000 0.824 272 E CB -0.506 28.908 29.700 -0.477 0.000 0.756 272 E HN 0.537 nan 8.360 nan 0.000 0.477 273 T N 1.006 115.615 114.554 0.092 0.000 2.701 273 T HA -0.097 4.274 4.350 0.035 0.000 0.263 273 T C 1.841 176.556 174.700 0.026 0.000 1.040 273 T CA 1.349 63.555 62.100 0.178 0.000 1.147 273 T CB -0.388 68.593 68.868 0.187 0.000 0.865 273 T HN 0.130 nan 8.240 nan 0.000 0.426 274 L N 0.601 121.758 121.223 -0.110 0.000 2.051 274 L HA -0.232 4.130 4.340 0.035 0.000 0.214 274 L C 2.928 179.652 176.870 -0.244 0.000 1.076 274 L CA 1.646 56.333 54.840 -0.254 0.000 0.758 274 L CB -0.534 41.190 42.059 -0.559 0.000 0.890 274 L HN 0.211 nan 8.230 nan 0.000 0.433 275 R N -0.986 119.333 120.500 -0.303 0.000 2.061 275 R HA -0.219 4.142 4.340 0.035 0.000 0.230 275 R C 2.501 178.780 176.300 -0.034 0.000 1.140 275 R CA 1.739 57.721 56.100 -0.198 0.000 0.940 275 R CB -0.484 29.599 30.300 -0.363 0.000 0.839 275 R HN 0.188 nan 8.270 nan 0.000 0.429 276 Y N 0.680 120.895 120.300 -0.142 0.000 2.181 276 Y HA -0.105 4.467 4.550 0.036 0.000 0.288 276 Y C 0.526 176.390 175.900 -0.060 0.000 1.146 276 Y CA 1.566 59.598 58.100 -0.114 0.000 1.164 276 Y CB 0.419 38.817 38.460 -0.102 0.000 0.982 276 Y HN -0.097 nan 8.280 nan 0.000 0.515 277 K N 0.732 121.152 120.400 0.034 0.000 3.207 277 K HA 0.225 4.566 4.320 0.035 0.000 0.166 277 K C -2.939 173.757 176.600 0.160 0.000 1.079 277 K CA -1.654 54.698 56.287 0.107 0.000 0.818 277 K CB 1.100 33.654 32.500 0.090 0.000 0.967 277 K HN 0.041 nan 8.250 nan 0.000 0.594 278 P HA 0.004 nan 4.420 nan 0.000 0.261 278 P C -2.213 175.136 177.300 0.082 0.000 1.183 278 P CA -0.633 62.508 63.100 0.068 0.000 0.761 278 P CB 0.627 32.362 31.700 0.057 0.000 0.785 279 P HA -0.136 nan 4.420 nan 0.000 0.213 279 P C 0.214 177.526 177.300 0.021 0.000 1.170 279 P CA 1.094 64.235 63.100 0.067 0.000 0.898 279 P CB -0.104 31.642 31.700 0.077 0.000 0.787 280 V N 2.248 122.149 119.914 -0.022 0.000 2.421 280 V HA 0.005 4.146 4.120 0.035 0.000 0.271 280 V C 1.534 177.574 176.094 -0.091 0.000 1.031 280 V CA 0.542 62.761 62.300 -0.135 0.000 1.032 280 V CB 0.312 32.058 31.823 -0.128 0.000 1.009 280 V HN 0.141 nan 8.190 nan 0.000 0.477 281 Q N 3.816 123.560 119.800 -0.093 0.000 2.402 281 Q HA 0.299 4.660 4.340 0.035 0.000 0.206 281 Q C -0.145 175.895 176.000 0.066 0.000 0.919 281 Q CA 0.600 56.420 55.803 0.028 0.000 0.923 281 Q CB 0.716 29.512 28.738 0.098 0.000 1.048 281 Q HN 0.632 nan 8.270 nan 0.000 0.515 282 L N 0.802 122.026 121.223 0.002 0.000 2.436 282 L HA 0.506 4.867 4.340 0.035 0.000 0.268 282 L C -0.829 176.148 176.870 0.178 0.000 0.974 282 L CA -0.525 54.427 54.840 0.188 0.000 0.826 282 L CB 2.248 44.563 42.059 0.426 0.000 1.291 282 L HN -0.097 nan 8.230 nan 0.000 0.406 283 I N 5.029 125.705 120.570 0.177 0.000 2.359 283 I HA 0.331 4.522 4.170 0.035 0.000 0.284 283 I C -2.168 173.992 176.117 0.072 0.000 1.018 283 I CA -1.767 59.622 61.300 0.148 0.000 1.173 283 I CB 1.708 39.749 38.000 0.069 0.000 1.326 283 I HN 0.271 nan 8.210 nan 0.000 0.462 284 P HA 0.350 nan 4.420 nan 0.000 0.279 284 P C -0.846 176.328 177.300 -0.210 0.000 1.239 284 P CA -0.487 62.411 63.100 -0.336 0.000 0.789 284 P CB 1.324 32.842 31.700 -0.304 0.000 0.933 285 R N 1.393 121.738 120.500 -0.258 0.000 2.774 285 R HA 0.461 4.822 4.340 0.035 0.000 0.272 285 R C -0.601 175.652 176.300 -0.078 0.000 1.000 285 R CA -0.774 55.270 56.100 -0.094 0.000 0.906 285 R CB 2.115 32.429 30.300 0.022 0.000 1.227 285 R HN 0.562 nan 8.270 nan 0.000 0.468 286 Q N 1.927 121.713 119.800 -0.023 0.000 2.356 286 Q HA 0.473 4.834 4.340 0.035 0.000 0.270 286 Q C -0.802 175.174 176.000 -0.039 0.000 1.058 286 Q CA -0.698 55.088 55.803 -0.029 0.000 0.802 286 Q CB 1.756 30.463 28.738 -0.051 0.000 1.303 286 Q HN 0.506 nan 8.270 nan 0.000 0.444 287 L N 1.859 123.041 121.223 -0.069 0.000 2.417 287 L HA 0.240 4.601 4.340 0.035 0.000 0.268 287 L C 1.038 177.814 176.870 -0.158 0.000 1.158 287 L CA -0.152 54.568 54.840 -0.201 0.000 0.819 287 L CB 0.867 42.808 42.059 -0.197 0.000 1.112 287 L HN 0.797 nan 8.230 nan 0.000 0.458 288 S N -0.202 115.380 115.700 -0.197 0.000 2.523 288 S HA 0.125 4.616 4.470 0.035 0.000 0.217 288 S C 0.160 174.686 174.600 -0.125 0.000 0.996 288 S CA -0.495 57.626 58.200 -0.132 0.000 0.921 288 S CB 0.136 63.265 63.200 -0.118 0.000 0.829 288 S HN 0.754 nan 8.310 nan 0.000 0.495 289 Q N 0.232 119.934 119.800 -0.162 0.000 2.426 289 Q HA 0.389 4.750 4.340 0.035 0.000 0.278 289 Q C -2.302 173.617 176.000 -0.135 0.000 1.007 289 Q CA -0.997 54.728 55.803 -0.130 0.000 0.850 289 Q CB 0.554 29.218 28.738 -0.123 0.000 1.427 289 Q HN -0.072 nan 8.270 nan 0.000 0.391 290 D N 2.528 122.873 120.400 -0.092 0.000 2.502 290 D HA 0.118 4.779 4.640 0.035 0.000 0.249 290 D C -0.423 175.827 176.300 -0.084 0.000 1.188 290 D CA 0.946 54.899 54.000 -0.078 0.000 0.890 290 D CB 0.936 41.702 40.800 -0.057 0.000 1.140 290 D HN 0.508 nan 8.370 nan 0.000 0.505 291 T N 0.245 114.749 114.554 -0.084 0.000 2.906 291 T HA 0.355 4.726 4.350 0.035 0.000 0.295 291 T C -0.900 173.785 174.700 -0.024 0.000 1.061 291 T CA -0.859 61.206 62.100 -0.059 0.000 1.000 291 T CB 1.793 70.600 68.868 -0.100 0.000 1.103 291 T HN 0.085 nan 8.240 nan 0.000 0.486 292 V N 5.431 125.334 119.914 -0.019 0.000 2.405 292 V HA 0.628 4.770 4.120 0.035 0.000 0.264 292 V C -0.835 175.243 176.094 -0.026 0.000 1.048 292 V CA 0.089 62.365 62.300 -0.040 0.000 0.966 292 V CB 0.404 32.187 31.823 -0.066 0.000 1.015 292 V HN 0.719 nan 8.190 nan 0.000 0.477 293 V N 8.304 128.206 119.914 -0.019 0.000 2.443 293 V HA 0.783 4.924 4.120 0.035 0.000 0.293 293 V C 0.981 177.050 176.094 -0.041 0.000 1.021 293 V CA 0.536 62.830 62.300 -0.010 0.000 0.848 293 V CB 0.584 32.447 31.823 0.066 0.000 0.998 293 V HN 1.336 nan 8.190 nan 0.000 0.424 294 G N 5.340 114.105 108.800 -0.057 0.000 2.620 294 G HA2 -0.252 3.729 3.960 0.035 0.000 0.315 294 G HA3 -0.252 3.729 3.960 0.035 0.000 0.315 294 G C 1.016 175.885 174.900 -0.053 0.000 1.179 294 G CA 0.787 45.861 45.100 -0.044 0.000 0.971 294 G HN 1.395 nan 8.290 nan 0.000 0.544 295 G N -0.667 108.113 108.800 -0.034 0.000 2.724 295 G HA2 0.480 4.461 3.960 0.035 0.000 0.205 295 G HA3 0.480 4.461 3.960 0.035 0.000 0.205 295 G C 0.955 175.830 174.900 -0.041 0.000 1.112 295 G CA 0.959 46.039 45.100 -0.034 0.000 0.793 295 G HN 0.639 nan 8.290 nan 0.000 0.526 296 M N 1.096 120.667 119.600 -0.048 0.000 2.247 296 M HA 0.387 4.888 4.480 0.035 0.000 0.326 296 M C -0.857 175.384 176.300 -0.098 0.000 1.134 296 M CA -0.081 55.175 55.300 -0.074 0.000 1.136 296 M CB 1.234 33.775 32.600 -0.098 0.000 1.454 296 M HN -0.053 nan 8.290 nan 0.000 0.467 297 E N 3.116 123.252 120.200 -0.107 0.000 2.113 297 E HA 0.377 4.748 4.350 0.035 0.000 0.273 297 E C -0.962 175.547 176.600 -0.152 0.000 0.924 297 E CA -0.252 56.085 56.400 -0.105 0.000 0.764 297 E CB 0.827 30.483 29.700 -0.073 0.000 1.104 297 E HN 0.479 nan 8.360 nan 0.000 0.406 298 I N -0.726 119.746 120.570 -0.164 0.000 2.392 298 I HA 0.562 4.753 4.170 0.035 0.000 0.295 298 I C -0.286 175.780 176.117 -0.086 0.000 0.985 298 I CA -1.298 59.888 61.300 -0.190 0.000 1.221 298 I CB 1.279 39.124 38.000 -0.257 0.000 1.366 298 I HN 0.043 nan 8.210 nan 0.000 0.467 299 K N 4.983 125.356 120.400 -0.044 0.000 2.130 299 K HA 0.472 4.814 4.320 0.035 0.000 0.268 299 K C -0.135 176.458 176.600 -0.012 0.000 0.983 299 K CA -0.453 55.820 56.287 -0.023 0.000 0.893 299 K CB 1.320 33.816 32.500 -0.007 0.000 1.066 299 K HN 0.683 nan 8.250 nan 0.000 0.450 300 K N 0.520 120.903 120.400 -0.028 0.000 1.699 300 K HA -0.247 4.094 4.320 0.035 0.000 0.127 300 K C -0.374 176.204 176.600 -0.036 0.000 1.157 300 K CA 2.229 58.499 56.287 -0.028 0.000 0.341 300 K CB -0.726 31.767 32.500 -0.011 0.000 0.645 300 K HN 1.000 nan 8.250 nan 0.000 0.848 301 D N 1.276 121.665 120.400 -0.019 0.000 2.943 301 D HA 0.121 4.782 4.640 0.035 0.000 0.347 301 D C -0.293 176.008 176.300 0.001 0.000 1.305 301 D CA -0.100 53.885 54.000 -0.024 0.000 0.870 301 D CB 0.373 41.155 40.800 -0.029 0.000 1.081 301 D HN 0.496 nan 8.370 nan 0.000 0.492 302 T N -2.170 112.400 114.554 0.027 0.000 2.910 302 T HA 0.641 5.012 4.350 0.035 0.000 0.279 302 T C 0.502 175.230 174.700 0.047 0.000 0.989 302 T CA -0.781 61.355 62.100 0.061 0.000 0.968 302 T CB 1.736 70.683 68.868 0.132 0.000 1.135 302 T HN 0.122 nan 8.240 nan 0.000 0.562 303 I N 1.282 121.878 120.570 0.043 0.000 2.437 303 I HA 0.544 4.736 4.170 0.035 0.000 0.298 303 I C -0.166 175.913 176.117 -0.063 0.000 0.984 303 I CA -1.220 60.040 61.300 -0.067 0.000 1.214 303 I CB 1.909 39.811 38.000 -0.163 0.000 1.365 303 I HN 0.652 nan 8.210 nan 0.000 0.469 304 V N 2.204 122.008 119.914 -0.183 0.000 2.769 304 V HA 0.584 4.725 4.120 0.035 0.000 0.312 304 V C -1.155 174.658 176.094 -0.469 0.000 1.061 304 V CA -0.729 61.485 62.300 -0.142 0.000 0.931 304 V CB 1.875 33.720 31.823 0.036 0.000 1.010 304 V HN 0.457 nan 8.190 nan 0.000 0.433 305 F N 1.890 121.639 119.950 -0.335 0.000 2.375 305 F HA 0.530 5.078 4.527 0.034 0.000 0.361 305 F C 0.533 176.221 175.800 -0.187 0.000 1.117 305 F CA -0.483 57.284 58.000 -0.388 0.000 1.037 305 F CB 1.256 39.685 39.000 -0.953 0.000 1.192 305 F HN 0.587 nan 8.300 nan 0.000 0.452 306 C N 5.430 124.750 119.300 0.033 0.000 2.610 306 C HA 0.202 4.683 4.460 0.035 0.000 0.382 306 C C 0.786 175.831 174.990 0.092 0.000 1.287 306 C CA -0.732 58.305 59.018 0.031 0.000 1.640 306 C CB -1.243 26.479 27.740 -0.029 0.000 2.335 306 C HN 0.637 nan 8.230 nan 0.000 0.577 307 M N 4.998 124.658 119.600 0.101 0.000 2.618 307 M HA 0.074 4.575 4.480 0.035 0.000 0.322 307 M C 0.804 177.076 176.300 -0.047 0.000 1.471 307 M CA -0.263 55.086 55.300 0.082 0.000 1.450 307 M CB 0.032 32.688 32.600 0.092 0.000 1.444 307 M HN 0.582 nan 8.290 nan 0.000 0.471 308 I N 2.464 123.030 120.570 -0.007 0.000 2.208 308 I HA -0.144 4.047 4.170 0.035 0.000 0.245 308 I C 2.440 178.518 176.117 -0.066 0.000 1.097 308 I CA 1.490 62.783 61.300 -0.012 0.000 1.363 308 I CB -1.391 36.623 38.000 0.023 0.000 1.051 308 I HN 0.724 nan 8.210 nan 0.000 0.413 309 G N 0.126 108.842 108.800 -0.140 0.000 2.442 309 G HA2 -0.217 3.764 3.960 0.035 0.000 0.219 309 G HA3 -0.217 3.764 3.960 0.035 0.000 0.219 309 G C 1.809 176.233 174.900 -0.793 0.000 1.141 309 G CA 0.970 45.927 45.100 -0.237 0.000 0.763 309 G HN 0.516 nan 8.290 nan 0.000 0.554 310 A N 0.972 122.998 122.820 -1.323 0.000 1.930 310 A HA 0.350 4.691 4.320 0.035 0.000 0.217 310 A C 2.782 180.234 177.584 -0.219 0.000 1.175 310 A CA 2.065 53.502 52.037 -1.000 0.000 0.627 310 A CB -0.628 17.983 19.000 -0.648 0.000 0.815 310 A HN 0.716 nan 8.150 nan 0.000 0.443 311 A N 0.338 123.115 122.820 -0.071 0.000 1.898 311 A HA -0.147 4.194 4.320 0.035 0.000 0.216 311 A C 1.801 179.608 177.584 0.373 0.000 1.181 311 A CA 1.711 53.869 52.037 0.202 0.000 0.620 311 A CB -0.543 18.551 19.000 0.157 0.000 0.819 311 A HN 0.504 nan 8.150 nan 0.000 0.442 312 N N -0.392 118.471 118.700 0.272 0.000 2.459 312 N HA -0.037 4.724 4.740 0.035 0.000 0.181 312 N C 1.179 176.841 175.510 0.253 0.000 1.046 312 N CA 0.552 53.796 53.050 0.324 0.000 0.904 312 N CB -0.123 38.471 38.487 0.178 0.000 0.964 312 N HN 0.266 nan 8.380 nan 0.000 0.444 313 R N 0.488 121.115 120.500 0.212 0.000 2.359 313 R HA 0.114 4.476 4.340 0.035 0.000 0.231 313 R C -0.283 176.143 176.300 0.211 0.000 0.913 313 R CA -0.147 56.084 56.100 0.218 0.000 1.075 313 R CB -0.394 30.075 30.300 0.282 0.000 1.087 313 R HN 0.154 nan 8.270 nan 0.000 0.515 314 D N 1.830 122.353 120.400 0.205 0.000 2.358 314 D HA 0.068 4.729 4.640 0.035 0.000 0.258 314 D C -1.635 174.717 176.300 0.087 0.000 1.223 314 D CA -2.104 51.979 54.000 0.137 0.000 0.886 314 D CB 1.766 42.647 40.800 0.134 0.000 1.120 314 D HN -0.100 nan 8.370 nan 0.000 0.482 315 P HA -0.109 nan 4.420 nan 0.000 0.221 315 P C 0.459 177.757 177.300 -0.003 0.000 1.145 315 P CA 1.024 64.158 63.100 0.057 0.000 0.795 315 P CB 0.272 32.006 31.700 0.057 0.000 0.775 316 E N -1.580 118.602 120.200 -0.029 0.000 2.489 316 E HA 0.154 4.526 4.350 0.035 0.000 0.193 316 E C 1.477 177.944 176.600 -0.222 0.000 1.057 316 E CA 0.296 56.654 56.400 -0.070 0.000 0.866 316 E CB 0.051 29.749 29.700 -0.004 0.000 0.916 316 E HN 0.237 nan 8.360 nan 0.000 0.500 317 A N 0.442 123.028 122.820 -0.390 0.000 1.988 317 A HA 0.278 4.619 4.320 0.035 0.000 0.201 317 A C 0.402 177.450 177.584 -0.894 0.000 1.410 317 A CA 0.133 51.637 52.037 -0.888 0.000 0.832 317 A CB 0.456 18.500 19.000 -1.594 0.000 0.981 317 A HN 0.069 nan 8.150 nan 0.000 0.492 318 F N 0.820 120.667 119.950 -0.171 0.000 2.551 318 F HA 0.499 5.047 4.527 0.034 0.000 0.316 318 F C -0.125 175.650 175.800 -0.042 0.000 1.089 318 F CA -1.123 56.826 58.000 -0.085 0.000 0.915 318 F CB 1.537 40.507 39.000 -0.051 0.000 1.186 318 F HN 0.222 nan 8.300 nan 0.000 0.456 319 E N 0.808 121.097 120.200 0.147 0.000 2.366 319 E HA 0.228 4.600 4.350 0.035 0.000 0.266 319 E C -0.741 175.915 176.600 0.093 0.000 1.051 319 E CA -0.624 55.828 56.400 0.086 0.000 0.884 319 E CB 0.418 30.148 29.700 0.050 0.000 1.006 319 E HN 0.590 nan 8.360 nan 0.000 0.417 320 Q N 1.453 121.295 119.800 0.071 0.000 2.426 320 Q HA -0.167 4.194 4.340 0.035 0.000 0.359 320 Q C -1.524 174.530 176.000 0.090 0.000 1.381 320 Q CA 0.353 56.196 55.803 0.067 0.000 1.060 320 Q CB -0.794 27.968 28.738 0.040 0.000 1.253 320 Q HN 0.645 nan 8.270 nan 0.000 0.363 321 P HA -0.094 nan 4.420 nan 0.000 0.229 321 P C 0.102 177.515 177.300 0.189 0.000 1.160 321 P CA 0.847 64.039 63.100 0.154 0.000 0.777 321 P CB 0.326 32.143 31.700 0.194 0.000 0.814 322 D N 0.205 120.718 120.400 0.189 0.000 2.889 322 D HA 0.182 4.843 4.640 0.035 0.000 0.243 322 D C -0.326 176.162 176.300 0.312 0.000 1.270 322 D CA 0.085 54.242 54.000 0.262 0.000 0.838 322 D CB 0.499 41.391 40.800 0.154 0.000 1.040 322 D HN 0.006 nan 8.370 nan 0.000 0.480 323 V N 1.660 121.712 119.914 0.230 0.000 2.524 323 V HA 0.172 4.313 4.120 0.035 0.000 0.297 323 V C -0.502 175.425 176.094 -0.278 0.000 1.035 323 V CA -1.071 61.230 62.300 0.001 0.000 0.867 323 V CB 2.051 33.870 31.823 -0.007 0.000 1.004 323 V HN 0.042 nan 8.190 nan 0.000 0.426 324 F N 5.941 125.401 119.950 -0.816 0.000 2.502 324 F HA 0.486 5.033 4.527 0.034 0.000 0.371 324 F C 0.303 175.837 175.800 -0.443 0.000 1.083 324 F CA 0.485 57.903 58.000 -0.970 0.000 1.174 324 F CB 0.295 38.660 39.000 -1.059 0.000 1.096 324 F HN 0.582 nan 8.300 nan 0.000 0.545 325 N N 7.051 125.250 118.700 -0.835 0.000 2.571 325 N HA 0.115 4.876 4.740 0.035 0.000 0.286 325 N C 0.363 175.481 175.510 -0.653 0.000 1.138 325 N CA -0.556 52.142 53.050 -0.586 0.000 0.859 325 N CB 0.663 38.987 38.487 -0.270 0.000 1.414 325 N HN 0.704 nan 8.380 nan 0.000 0.529 326 I N -0.208 119.905 120.570 -0.762 0.000 2.830 326 I HA 0.077 4.268 4.170 0.035 0.000 0.263 326 I C 0.151 175.960 176.117 -0.513 0.000 1.230 326 I CA 0.939 61.849 61.300 -0.652 0.000 1.480 326 I CB -0.047 37.574 38.000 -0.632 0.000 1.095 326 I HN 0.333 nan 8.210 nan 0.000 0.455 327 H N 2.959 121.914 119.070 -0.193 0.000 2.507 327 H HA 0.256 4.833 4.556 0.035 0.000 0.294 327 H C 0.081 175.352 175.328 -0.095 0.000 1.064 327 H CA -0.363 55.616 56.048 -0.114 0.000 1.138 327 H CB -0.192 29.516 29.762 -0.090 0.000 1.515 327 H HN 0.531 nan 8.280 nan 0.000 0.547 328 R N 1.001 121.472 120.500 -0.048 0.000 2.347 328 R HA 0.117 4.478 4.340 0.035 0.000 0.304 328 R C 0.415 176.724 176.300 0.014 0.000 1.072 328 R CA -0.215 55.870 56.100 -0.025 0.000 0.980 328 R CB 0.991 31.251 30.300 -0.067 0.000 0.986 328 R HN 0.111 nan 8.270 nan 0.000 0.448 329 E N 1.474 121.691 120.200 0.030 0.000 2.267 329 E HA -0.188 4.183 4.350 0.035 0.000 0.197 329 E C 0.036 176.668 176.600 0.054 0.000 0.998 329 E CA 1.496 57.918 56.400 0.037 0.000 0.830 329 E CB 0.134 29.850 29.700 0.028 0.000 0.751 329 E HN 0.779 nan 8.360 nan 0.000 0.491 330 D N -0.114 120.336 120.400 0.083 0.000 2.460 330 D HA -0.033 4.628 4.640 0.035 0.000 0.229 330 D C 1.290 177.722 176.300 0.220 0.000 1.170 330 D CA -0.125 53.945 54.000 0.116 0.000 0.827 330 D CB 0.133 40.997 40.800 0.106 0.000 0.973 330 D HN 0.063 nan 8.370 nan 0.000 0.496 331 L N 1.084 122.403 121.223 0.160 0.000 2.209 331 L HA 0.292 4.653 4.340 0.035 0.000 0.207 331 L C 1.481 178.449 176.870 0.162 0.000 1.094 331 L CA 1.358 56.298 54.840 0.167 0.000 0.790 331 L CB -0.600 41.479 42.059 0.033 0.000 0.932 331 L HN 0.332 nan 8.230 nan 0.000 0.447 332 G N 0.027 108.892 108.800 0.108 0.000 2.351 332 G HA2 -0.308 3.673 3.960 0.035 0.000 0.297 332 G HA3 -0.308 3.673 3.960 0.035 0.000 0.297 332 G C 0.980 175.933 174.900 0.089 0.000 1.054 332 G CA 0.614 45.767 45.100 0.089 0.000 1.123 332 G HN 0.666 nan 8.290 nan 0.000 0.512 333 I N -1.481 119.139 120.570 0.084 0.000 2.113 333 I HA -0.210 3.981 4.170 0.035 0.000 0.242 333 I C 2.504 178.708 176.117 0.145 0.000 1.064 333 I CA 2.110 63.476 61.300 0.110 0.000 1.320 333 I CB -0.541 37.525 38.000 0.109 0.000 1.028 333 I HN 0.252 nan 8.210 nan 0.000 0.406 334 K N 0.798 121.265 120.400 0.112 0.000 2.374 334 K HA -0.178 4.163 4.320 0.035 0.000 0.202 334 K C 1.882 178.552 176.600 0.117 0.000 1.044 334 K CA 1.862 58.214 56.287 0.107 0.000 0.933 334 K CB -0.228 32.316 32.500 0.073 0.000 0.745 334 K HN 0.760 nan 8.250 nan 0.000 0.474 335 S N -2.157 113.609 115.700 0.110 0.000 2.649 335 S HA 0.246 4.737 4.470 0.035 0.000 0.246 335 S C 1.747 176.399 174.600 0.086 0.000 1.057 335 S CA 0.064 58.319 58.200 0.092 0.000 1.051 335 S CB 0.746 63.980 63.200 0.057 0.000 1.018 335 S HN 0.185 nan 8.310 nan 0.000 0.569 336 A N 1.091 123.947 122.820 0.061 0.000 2.084 336 A HA 0.159 4.500 4.320 0.035 0.000 0.221 336 A C 0.849 178.326 177.584 -0.180 0.000 1.161 336 A CA 1.013 52.999 52.037 -0.083 0.000 0.653 336 A CB -0.832 18.002 19.000 -0.277 0.000 0.802 336 A HN 0.631 nan 8.150 nan 0.000 0.457 337 F N -0.085 120.020 119.950 0.259 0.000 2.881 337 F HA 0.311 4.860 4.527 0.036 0.000 0.343 337 F C 0.834 176.651 175.800 0.028 0.000 1.233 337 F CA 0.241 58.361 58.000 0.200 0.000 1.262 337 F CB 0.334 39.417 39.000 0.138 0.000 0.980 337 F HN 0.206 nan 8.300 nan 0.000 0.506 338 S N -1.856 113.926 115.700 0.137 0.000 2.840 338 S HA 0.621 5.112 4.470 0.035 0.000 0.307 338 S C 1.081 175.698 174.600 0.028 0.000 1.180 338 S CA -0.226 58.008 58.200 0.056 0.000 0.846 338 S CB 0.937 64.174 63.200 0.061 0.000 1.233 338 S HN 0.084 nan 8.310 nan 0.000 0.548 339 G N 0.020 108.822 108.800 0.005 0.000 2.471 339 G HA2 0.249 4.230 3.960 0.035 0.000 0.219 339 G HA3 0.249 4.230 3.960 0.035 0.000 0.219 339 G C 0.976 175.866 174.900 -0.018 0.000 1.125 339 G CA 0.641 45.736 45.100 -0.008 0.000 0.775 339 G HN 1.268 nan 8.290 nan 0.000 0.548 340 A N -0.070 122.744 122.820 -0.010 0.000 2.423 340 A HA 0.762 5.103 4.320 0.035 0.000 0.246 340 A C 1.319 178.892 177.584 -0.018 0.000 1.278 340 A CA 0.559 52.587 52.037 -0.015 0.000 0.903 340 A CB -0.226 18.772 19.000 -0.003 0.000 0.997 340 A HN 0.697 nan 8.150 nan 0.000 0.510 341 A N 0.365 123.158 122.820 -0.046 0.000 2.587 341 A HA 0.206 4.547 4.320 0.035 0.000 0.233 341 A C 1.402 178.937 177.584 -0.082 0.000 1.049 341 A CA -0.047 51.918 52.037 -0.121 0.000 0.754 341 A CB 0.168 18.949 19.000 -0.365 0.000 0.977 341 A HN 0.527 nan 8.150 nan 0.000 0.509 342 R N 0.787 121.300 120.500 0.023 0.000 2.062 342 R HA -0.058 4.303 4.340 0.035 0.000 0.229 342 R C 0.732 177.236 176.300 0.340 0.000 1.128 342 R CA 1.528 57.715 56.100 0.144 0.000 0.960 342 R CB -0.703 29.703 30.300 0.175 0.000 0.855 342 R HN 1.036 nan 8.270 nan 0.000 0.432 343 H N -1.018 118.303 119.070 0.418 0.000 2.660 343 H HA 0.180 4.757 4.556 0.035 0.000 0.374 343 H C 0.684 176.135 175.328 0.203 0.000 1.291 343 H CA -0.163 56.110 56.048 0.374 0.000 1.437 343 H CB 0.514 30.331 29.762 0.091 0.000 1.509 343 H HN -0.051 nan 8.280 nan 0.000 0.614 344 L N 1.173 122.515 121.223 0.200 0.000 3.168 344 L HA 0.369 4.730 4.340 0.035 0.000 0.277 344 L C 1.804 178.723 176.870 0.081 0.000 1.245 344 L CA 0.200 55.070 54.840 0.051 0.000 1.035 344 L CB 0.183 42.258 42.059 0.026 0.000 1.399 344 L HN 0.894 nan 8.230 nan 0.000 0.580 345 A N 0.264 123.193 122.820 0.182 0.000 2.019 345 A HA -0.120 4.221 4.320 0.035 0.000 0.219 345 A C 1.579 179.093 177.584 -0.117 0.000 1.164 345 A CA 1.597 53.613 52.037 -0.034 0.000 0.644 345 A CB -0.403 18.471 19.000 -0.210 0.000 0.805 345 A HN 0.385 nan 8.150 nan 0.000 0.449 346 F N -0.821 119.223 119.950 0.157 0.000 2.727 346 F HA 0.425 4.974 4.527 0.036 0.000 0.302 346 F C 1.630 177.458 175.800 0.048 0.000 1.097 346 F CA 0.178 58.239 58.000 0.102 0.000 1.330 346 F CB -0.404 38.659 39.000 0.105 0.000 1.084 346 F HN 0.461 nan 8.300 nan 0.000 0.578 347 G N 0.184 109.076 108.800 0.154 0.000 2.508 347 G HA2 0.025 4.007 3.960 0.035 0.000 0.220 347 G HA3 0.025 4.007 3.960 0.035 0.000 0.220 347 G C -0.535 174.381 174.900 0.027 0.000 1.287 347 G CA -0.322 44.824 45.100 0.076 0.000 0.916 347 G HN 0.424 nan 8.290 nan 0.000 0.574 348 S N -0.741 114.955 115.700 -0.006 0.000 2.548 348 S HA 0.802 5.293 4.470 0.035 0.000 0.278 348 S C 0.360 174.929 174.600 -0.051 0.000 1.150 348 S CA 1.325 59.498 58.200 -0.046 0.000 0.907 348 S CB 0.875 64.010 63.200 -0.107 0.000 1.108 348 S HN 2.981 nan 8.310 nan 0.000 0.459 349 G N 3.178 111.948 108.800 -0.050 0.000 2.416 349 G HA2 -0.111 3.870 3.960 0.035 0.000 0.203 349 G HA3 -0.111 3.870 3.960 0.035 0.000 0.203 349 G C 0.179 175.064 174.900 -0.025 0.000 1.227 349 G CA -0.228 44.836 45.100 -0.061 0.000 1.041 349 G HN 0.933 nan 8.290 nan 0.000 0.546 350 I N 0.095 120.655 120.570 -0.017 0.000 3.564 350 I HA 0.181 4.373 4.170 0.035 0.000 0.294 350 I C 1.519 177.658 176.117 0.038 0.000 1.289 350 I CA 0.874 62.173 61.300 -0.002 0.000 1.325 350 I CB -0.030 37.965 38.000 -0.008 0.000 1.039 350 I HN 0.497 nan 8.210 nan 0.000 0.474 351 H N 0.632 119.680 119.070 -0.036 0.000 2.785 351 H HA 0.158 4.735 4.556 0.036 0.000 0.268 351 H C 0.840 176.170 175.328 0.004 0.000 1.153 351 H CA -0.580 55.459 56.048 -0.016 0.000 1.111 351 H CB 0.232 29.985 29.762 -0.015 0.000 1.633 351 H HN 0.290 nan 8.280 nan 0.000 0.576 352 N N -0.167 118.561 118.700 0.047 0.000 2.255 352 N HA -0.117 4.644 4.740 0.035 0.000 0.253 352 N C 0.107 175.634 175.510 0.028 0.000 1.313 352 N CA -0.230 52.858 53.050 0.064 0.000 0.912 352 N CB -0.316 38.207 38.487 0.060 0.000 1.145 352 N HN 0.177 nan 8.380 nan 0.000 0.511 353 C N 0.640 119.993 119.300 0.089 0.000 2.437 353 C HA 0.018 4.500 4.460 0.035 0.000 0.399 353 C C 2.046 177.001 174.990 -0.057 0.000 1.478 353 C CA -0.466 58.581 59.018 0.049 0.000 1.538 353 C CB -1.270 26.545 27.740 0.126 0.000 2.506 353 C HN 0.403 nan 8.230 nan 0.000 0.603 354 V N 5.868 125.751 119.914 -0.051 0.000 2.667 354 V HA 0.048 4.189 4.120 0.035 0.000 0.252 354 V C 2.139 178.200 176.094 -0.055 0.000 1.065 354 V CA 2.069 64.329 62.300 -0.067 0.000 1.083 354 V CB -0.749 31.035 31.823 -0.065 0.000 0.692 354 V HN 1.077 nan 8.190 nan 0.000 0.468 355 G N -1.064 107.711 108.800 -0.040 0.000 3.702 355 G HA2 0.078 4.059 3.960 0.035 0.000 0.288 355 G HA3 0.078 4.059 3.960 0.035 0.000 0.288 355 G C 1.137 176.028 174.900 -0.014 0.000 1.193 355 G CA 0.614 45.718 45.100 0.006 0.000 0.952 355 G HN 0.303 nan 8.290 nan 0.000 0.544 356 T N 0.618 115.066 114.554 -0.176 0.000 2.777 356 T HA -0.021 4.350 4.350 0.035 0.000 0.266 356 T C 2.740 177.356 174.700 -0.140 0.000 1.040 356 T CA 1.991 63.833 62.100 -0.430 0.000 1.141 356 T CB -0.091 68.445 68.868 -0.554 0.000 0.868 356 T HN 0.344 nan 8.240 nan 0.000 0.444 357 A N -0.017 122.780 122.820 -0.038 0.000 1.930 357 A HA 0.065 4.406 4.320 0.035 0.000 0.217 357 A C 2.031 179.623 177.584 0.014 0.000 1.175 357 A CA 1.312 53.344 52.037 -0.008 0.000 0.627 357 A CB -0.970 18.040 19.000 0.016 0.000 0.815 357 A HN 0.617 nan 8.150 nan 0.000 0.443 358 F N 0.707 120.629 119.950 -0.046 0.000 2.146 358 F HA 0.002 4.550 4.527 0.035 0.000 0.298 358 F C 2.559 178.362 175.800 0.006 0.000 1.096 358 F CA 1.117 59.107 58.000 -0.018 0.000 1.275 358 F CB -0.282 38.716 39.000 -0.004 0.000 1.008 358 F HN 0.262 nan 8.300 nan 0.000 0.480 359 A N 0.557 123.529 122.820 0.252 0.000 1.851 359 A HA -0.275 4.066 4.320 0.035 0.000 0.216 359 A C 2.306 179.954 177.584 0.107 0.000 1.195 359 A CA 2.076 54.261 52.037 0.247 0.000 0.622 359 A CB -1.061 18.152 19.000 0.357 0.000 0.831 359 A HN 0.448 nan 8.150 nan 0.000 0.444 360 K N -0.512 119.896 120.400 0.014 0.000 2.000 360 K HA -0.318 4.023 4.320 0.035 0.000 0.218 360 K C 2.034 178.501 176.600 -0.222 0.000 1.053 360 K CA 2.212 58.343 56.287 -0.260 0.000 0.946 360 K CB -0.420 31.617 32.500 -0.771 0.000 0.723 360 K HN 0.428 nan 8.250 nan 0.000 0.446 361 N N 0.895 119.453 118.700 -0.238 0.000 2.061 361 N HA -0.235 4.526 4.740 0.035 0.000 0.193 361 N C 1.708 177.097 175.510 -0.201 0.000 1.030 361 N CA 2.006 54.916 53.050 -0.232 0.000 0.856 361 N CB -0.197 38.126 38.487 -0.274 0.000 1.023 361 N HN 0.380 nan 8.380 nan 0.000 0.424 362 E N -0.251 119.800 120.200 -0.249 0.000 2.013 362 E HA -0.183 4.188 4.350 0.035 0.000 0.202 362 E C 1.897 178.529 176.600 0.052 0.000 1.018 362 E CA 1.712 58.053 56.400 -0.097 0.000 0.834 362 E CB -0.140 29.529 29.700 -0.052 0.000 0.770 362 E HN 0.316 nan 8.360 nan 0.000 0.459 363 I N 1.245 121.861 120.570 0.077 0.000 2.248 363 I HA -0.259 3.933 4.170 0.035 0.000 0.248 363 I C 2.492 178.624 176.117 0.025 0.000 1.107 363 I CA 1.506 62.860 61.300 0.090 0.000 1.373 363 I CB -1.521 36.559 38.000 0.134 0.000 1.055 363 I HN 0.361 nan 8.210 nan 0.000 0.418 364 E N 1.353 121.541 120.200 -0.020 0.000 2.051 364 E HA -0.204 4.168 4.350 0.035 0.000 0.192 364 E C 2.405 178.982 176.600 -0.038 0.000 0.991 364 E CA 1.214 57.590 56.400 -0.040 0.000 0.799 364 E CB 0.017 29.668 29.700 -0.082 0.000 0.748 364 E HN 0.455 nan 8.360 nan 0.000 0.449 365 I N 0.334 120.882 120.570 -0.036 0.000 2.113 365 I HA -0.286 3.905 4.170 0.035 0.000 0.238 365 I C 2.452 178.552 176.117 -0.028 0.000 1.070 365 I CA 0.871 62.157 61.300 -0.024 0.000 1.332 365 I CB -0.314 37.680 38.000 -0.009 0.000 1.044 365 I HN 0.052 nan 8.210 nan 0.000 0.402 366 V N 1.148 121.044 119.914 -0.029 0.000 2.255 366 V HA -0.365 3.777 4.120 0.035 0.000 0.247 366 V C 2.764 178.782 176.094 -0.128 0.000 1.051 366 V CA 2.153 64.368 62.300 -0.140 0.000 1.018 366 V CB -1.256 30.371 31.823 -0.327 0.000 0.641 366 V HN 0.541 nan 8.190 nan 0.000 0.445 367 A N 0.312 123.082 122.820 -0.083 0.000 1.884 367 A HA -0.335 4.006 4.320 0.035 0.000 0.219 367 A C 2.120 179.649 177.584 -0.092 0.000 1.197 367 A CA 2.501 54.492 52.037 -0.076 0.000 0.637 367 A CB -0.862 18.119 19.000 -0.032 0.000 0.827 367 A HN 0.623 nan 8.150 nan 0.000 0.450 368 N N -0.141 118.516 118.700 -0.072 0.000 2.084 368 N HA -0.125 4.636 4.740 0.035 0.000 0.190 368 N C 1.707 177.164 175.510 -0.089 0.000 1.030 368 N CA 1.666 54.674 53.050 -0.069 0.000 0.849 368 N CB -0.365 38.093 38.487 -0.050 0.000 1.012 368 N HN 0.410 nan 8.380 nan 0.000 0.423 369 I N 1.123 121.636 120.570 -0.095 0.000 2.163 369 I HA -0.189 4.003 4.170 0.035 0.000 0.243 369 I C 2.411 178.420 176.117 -0.180 0.000 1.085 369 I CA 0.776 62.009 61.300 -0.112 0.000 1.347 369 I CB -1.404 36.543 38.000 -0.089 0.000 1.044 369 I HN -0.112 nan 8.210 nan 0.000 0.408 370 V N 1.400 121.171 119.914 -0.238 0.000 2.252 370 V HA -0.293 3.849 4.120 0.035 0.000 0.249 370 V C 2.666 178.589 176.094 -0.286 0.000 1.056 370 V CA 1.861 63.959 62.300 -0.335 0.000 1.022 370 V CB -0.732 30.882 31.823 -0.349 0.000 0.641 370 V HN 0.343 nan 8.190 nan 0.000 0.445 371 L N -0.289 120.815 121.223 -0.198 0.000 2.191 371 L HA -0.174 4.187 4.340 0.035 0.000 0.212 371 L C 2.276 179.065 176.870 -0.135 0.000 1.103 371 L CA 1.337 56.083 54.840 -0.156 0.000 0.769 371 L CB -0.767 41.229 42.059 -0.105 0.000 0.908 371 L HN 0.358 nan 8.230 nan 0.000 0.438 372 D N 0.196 120.521 120.400 -0.125 0.000 2.085 372 D HA -0.116 4.545 4.640 0.035 0.000 0.199 372 D C 2.145 178.383 176.300 -0.103 0.000 0.981 372 D CA 1.109 55.053 54.000 -0.093 0.000 0.834 372 D CB -0.035 40.720 40.800 -0.075 0.000 0.992 372 D HN 0.126 nan 8.370 nan 0.000 0.457 373 K N -0.026 120.288 120.400 -0.143 0.000 2.366 373 K HA 0.129 4.470 4.320 0.035 0.000 0.198 373 K C 0.776 177.251 176.600 -0.209 0.000 1.044 373 K CA 0.240 56.445 56.287 -0.137 0.000 0.973 373 K CB 0.235 32.651 32.500 -0.140 0.000 0.767 373 K HN 0.273 nan 8.250 nan 0.000 0.475 374 M N 1.929 121.324 119.600 -0.342 0.000 3.157 374 M HA 0.207 4.708 4.480 0.035 0.000 0.213 374 M C -0.454 175.737 176.300 -0.181 0.000 1.177 374 M CA -0.176 54.805 55.300 -0.532 0.000 1.109 374 M CB 0.536 32.505 32.600 -1.052 0.000 1.262 374 M HN -0.207 nan 8.290 nan 0.000 0.570 375 R N 1.885 122.369 120.500 -0.026 0.000 2.570 375 R HA 0.043 4.404 4.340 0.035 0.000 0.277 375 R C 0.490 176.829 176.300 0.065 0.000 1.039 375 R CA 0.169 56.278 56.100 0.014 0.000 1.065 375 R CB 0.211 30.528 30.300 0.028 0.000 0.964 375 R HN 0.563 nan 8.270 nan 0.000 0.428 376 N N 0.892 119.610 118.700 0.030 0.000 2.741 376 N HA -0.240 4.521 4.740 0.035 0.000 0.251 376 N C 0.046 175.590 175.510 0.057 0.000 1.112 376 N CA 0.785 53.858 53.050 0.037 0.000 0.750 376 N CB -1.040 37.471 38.487 0.040 0.000 1.119 376 N HN 0.674 nan 8.380 nan 0.000 0.561 377 I N 1.282 121.881 120.570 0.048 0.000 2.989 377 I HA -0.192 3.999 4.170 0.035 0.000 0.311 377 I C 0.948 177.076 176.117 0.020 0.000 1.221 377 I CA 0.770 62.099 61.300 0.048 0.000 1.449 377 I CB 0.228 38.189 38.000 -0.064 0.000 1.325 377 I HN 0.211 nan 8.210 nan 0.000 0.557 378 R N 6.353 126.873 120.500 0.034 0.000 2.799 378 R HA 0.592 4.953 4.340 0.035 0.000 0.270 378 R C -1.741 174.554 176.300 -0.009 0.000 1.010 378 R CA -1.143 54.959 56.100 0.003 0.000 0.916 378 R CB 1.004 31.310 30.300 0.010 0.000 1.228 378 R HN 0.528 nan 8.270 nan 0.000 0.469 379 L N 1.664 122.879 121.223 -0.012 0.000 2.367 379 L HA 0.212 4.573 4.340 0.035 0.000 0.275 379 L C 0.701 177.582 176.870 0.019 0.000 1.129 379 L CA -0.180 54.651 54.840 -0.017 0.000 0.839 379 L CB 0.833 42.943 42.059 0.086 0.000 1.133 379 L HN 0.698 nan 8.230 nan 0.000 0.453 380 E N 2.428 122.618 120.200 -0.016 0.000 2.481 380 E HA -0.059 4.312 4.350 0.035 0.000 0.263 380 E C -0.278 176.390 176.600 0.113 0.000 0.992 380 E CA -0.397 56.023 56.400 0.033 0.000 0.938 380 E CB 0.639 30.346 29.700 0.013 0.000 0.933 380 E HN 0.345 nan 8.360 nan 0.000 0.453 381 E N 2.700 122.948 120.200 0.081 0.000 2.373 381 E HA -0.005 4.367 4.350 0.035 0.000 0.267 381 E C -0.393 176.269 176.600 0.104 0.000 1.032 381 E CA 0.192 56.644 56.400 0.085 0.000 0.889 381 E CB 0.685 30.413 29.700 0.048 0.000 0.984 381 E HN 0.537 nan 8.360 nan 0.000 0.425 382 D N 0.333 120.792 120.400 0.099 0.000 3.077 382 D HA -0.273 4.388 4.640 0.035 0.000 0.217 382 D C 0.048 176.415 176.300 0.112 0.000 1.162 382 D CA 0.650 54.696 54.000 0.077 0.000 0.943 382 D CB -2.094 38.735 40.800 0.048 0.000 1.122 382 D HN 0.399 nan 8.370 nan 0.000 0.413 383 F N 1.057 121.024 119.950 0.027 0.000 2.602 383 F HA 0.216 4.765 4.527 0.036 0.000 0.367 383 F C 0.301 176.127 175.800 0.043 0.000 1.126 383 F CA -0.782 57.239 58.000 0.035 0.000 1.321 383 F CB 0.621 39.653 39.000 0.054 0.000 1.094 383 F HN 0.169 nan 8.300 nan 0.000 0.594 384 C N 8.772 127.623 119.300 -0.749 0.000 2.362 384 C HA 0.326 4.808 4.460 0.035 0.000 0.309 384 C C -0.848 173.570 174.990 -0.953 0.000 1.110 384 C CA -0.859 57.763 59.018 -0.660 0.000 1.485 384 C CB -1.702 25.861 27.740 -0.296 0.000 1.949 384 C HN 0.765 nan 8.230 nan 0.000 0.419 385 Y N 4.395 124.025 120.300 -1.117 0.000 2.721 385 Y HA 0.375 4.946 4.550 0.035 0.000 0.329 385 Y C 0.337 175.974 175.900 -0.438 0.000 1.211 385 Y CA 1.193 58.814 58.100 -0.798 0.000 1.512 385 Y CB 0.373 38.453 38.460 -0.634 0.000 1.249 385 Y HN 0.874 nan 8.280 nan 0.000 0.549 386 A N 5.965 128.198 122.820 -0.979 0.000 2.517 386 A HA 0.569 4.910 4.320 0.035 0.000 0.297 386 A C -1.184 176.019 177.584 -0.635 0.000 1.050 386 A CA -0.951 50.718 52.037 -0.614 0.000 0.694 386 A CB 1.228 20.022 19.000 -0.343 0.000 1.277 386 A HN 0.742 nan 8.150 nan 0.000 0.400 387 E N 0.199 120.163 120.200 -0.394 0.000 2.249 387 E HA 0.761 5.132 4.350 0.035 0.000 0.263 387 E C -0.696 175.835 176.600 -0.115 0.000 0.950 387 E CA -0.796 55.465 56.400 -0.232 0.000 0.827 387 E CB 2.099 31.737 29.700 -0.104 0.000 1.220 387 E HN 0.575 nan 8.360 nan 0.000 0.411 388 S N 0.009 115.676 115.700 -0.055 0.000 2.535 388 S HA 0.675 5.166 4.470 0.035 0.000 0.272 388 S C -1.031 173.581 174.600 0.020 0.000 1.149 388 S CA 0.251 58.438 58.200 -0.022 0.000 0.888 388 S CB 1.458 64.641 63.200 -0.028 0.000 1.110 388 S HN 0.921 nan 8.310 nan 0.000 0.463 389 G N 2.360 111.180 108.800 0.034 0.000 2.697 389 G HA2 -0.045 3.936 3.960 0.035 0.000 0.686 389 G HA3 -0.045 3.936 3.960 0.035 0.000 0.686 389 G C -0.200 174.753 174.900 0.089 0.000 1.179 389 G CA -0.220 44.921 45.100 0.068 0.000 0.765 389 G HN 0.884 nan 8.290 nan 0.000 0.649 390 L N 0.495 121.791 121.223 0.122 0.000 2.349 390 L HA 0.207 4.569 4.340 0.035 0.000 0.200 390 L C 2.374 179.368 176.870 0.207 0.000 1.064 390 L CA 0.741 55.677 54.840 0.159 0.000 0.821 390 L CB -0.274 41.862 42.059 0.128 0.000 1.027 390 L HN 0.704 nan 8.230 nan 0.000 0.476 391 Y N 1.397 121.751 120.300 0.089 0.000 2.153 391 Y HA -0.047 4.524 4.550 0.035 0.000 0.289 391 Y C 1.376 177.349 175.900 0.122 0.000 1.119 391 Y CA 1.110 59.276 58.100 0.110 0.000 1.116 391 Y CB -0.189 38.329 38.460 0.096 0.000 1.004 391 Y HN 0.086 nan 8.280 nan 0.000 0.501 392 T N 0.200 114.808 114.554 0.091 0.000 2.945 392 T HA 0.576 4.947 4.350 0.035 0.000 0.286 392 T C -0.841 173.908 174.700 0.083 0.000 1.025 392 T CA -0.978 61.139 62.100 0.028 0.000 1.039 392 T CB 2.398 71.322 68.868 0.094 0.000 1.068 392 T HN 0.307 nan 8.240 nan 0.000 0.497 393 R N 0.248 120.794 120.500 0.078 0.000 2.515 393 R HA 0.587 4.948 4.340 0.035 0.000 0.278 393 R C -0.881 175.478 176.300 0.098 0.000 1.107 393 R CA -0.454 55.698 56.100 0.087 0.000 0.945 393 R CB 1.473 31.829 30.300 0.093 0.000 1.219 393 R HN 1.085 nan 8.270 nan 0.000 0.434 394 G N 3.069 111.916 108.800 0.078 0.000 2.788 394 G HA2 0.582 4.563 3.960 0.035 0.000 0.293 394 G HA3 0.582 4.563 3.960 0.035 0.000 0.293 394 G C -3.048 171.857 174.900 0.009 0.000 1.392 394 G CA -1.258 43.890 45.100 0.080 0.000 0.810 394 G HN 0.331 nan 8.290 nan 0.000 0.508 395 P HA 0.231 nan 4.420 nan 0.000 0.269 395 P C 0.994 178.241 177.300 -0.088 0.000 1.215 395 P CA -0.413 62.596 63.100 -0.153 0.000 0.780 395 P CB 1.396 33.080 31.700 -0.027 0.000 0.898 396 V N 0.608 120.435 119.914 -0.144 0.000 2.323 396 V HA -0.094 4.047 4.120 0.035 0.000 0.244 396 V C 1.109 177.207 176.094 0.005 0.000 1.041 396 V CA 2.278 64.541 62.300 -0.062 0.000 1.025 396 V CB -0.631 31.139 31.823 -0.088 0.000 0.656 396 V HN 0.779 nan 8.190 nan 0.000 0.451 397 S N -1.169 114.560 115.700 0.048 0.000 2.651 397 S HA 0.740 5.231 4.470 0.035 0.000 0.279 397 S C -1.304 173.416 174.600 0.201 0.000 1.148 397 S CA -0.660 57.615 58.200 0.124 0.000 0.837 397 S CB 2.531 65.824 63.200 0.156 0.000 1.138 397 S HN 0.074 nan 8.310 nan 0.000 0.478 398 L N 1.332 122.583 121.223 0.048 0.000 2.529 398 L HA 0.513 4.874 4.340 0.035 0.000 0.258 398 L C -1.696 174.956 176.870 -0.364 0.000 1.032 398 L CA -0.449 54.275 54.840 -0.193 0.000 0.899 398 L CB 0.851 42.881 42.059 -0.049 0.000 1.174 398 L HN 0.781 nan 8.230 nan 0.000 0.458 399 L N 5.573 126.375 121.223 -0.701 0.000 2.283 399 L HA 0.597 4.958 4.340 0.035 0.000 0.287 399 L C -0.077 176.547 176.870 -0.411 0.000 1.073 399 L CA -0.770 53.834 54.840 -0.395 0.000 0.822 399 L CB 0.975 42.935 42.059 -0.164 0.000 1.186 399 L HN 0.415 nan 8.230 nan 0.000 0.436 400 V N 0.681 120.484 119.914 -0.186 0.000 2.769 400 V HA 0.978 5.119 4.120 0.035 0.000 0.312 400 V C -0.139 175.990 176.094 0.058 0.000 1.061 400 V CA -0.643 61.613 62.300 -0.073 0.000 0.931 400 V CB 1.723 33.522 31.823 -0.041 0.000 1.010 400 V HN 0.730 nan 8.190 nan 0.000 0.433 401 A N 4.111 126.973 122.820 0.069 0.000 2.365 401 A HA 1.056 5.397 4.320 0.035 0.000 0.318 401 A C -0.886 176.779 177.584 0.136 0.000 1.091 401 A CA -0.585 51.456 52.037 0.007 0.000 0.763 401 A CB 1.307 20.274 19.000 -0.055 0.000 1.248 401 A HN 1.839 nan 8.150 nan 0.000 0.442 402 F N -0.644 119.277 119.950 -0.049 0.000 2.711 402 F HA 0.690 5.239 4.527 0.035 0.000 0.313 402 F C -0.790 174.991 175.800 -0.032 0.000 1.141 402 F CA -1.381 56.591 58.000 -0.046 0.000 0.941 402 F CB 0.303 39.268 39.000 -0.060 0.000 1.349 402 F HN 0.405 nan 8.300 nan 0.000 0.464 403 D N 0.000 120.486 120.400 0.144 0.000 6.856 403 D HA 0.000 4.661 4.640 0.035 0.000 0.175 403 D CA 0.000 54.038 54.000 0.063 0.000 0.868 403 D CB 0.000 40.837 40.800 0.061 0.000 0.688 403 D HN 0.000 nan 8.370 nan 0.000 0.683