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 2v8q_1_E DATA FIRST_RESID 23 DATA SEQUENCE SNSSVYTTFM KSHRCYDLIP TSSKLVVFDT SLQVKKAFFA LVTNGVRAAP DATA SEQUENCE LWDSKKQSFV GMLTITDFIN ILHRYYKSAL VQIYELEEHK IETWREVYLQ DATA SEQUENCE DSFKPLVCIS PNASLFDAVS SLIRNKIHRL PVIDPESGNT LYILTHKRIL DATA SEQUENCE KFLKLFITEF PKPEFMSKSL EELQIGTYAN IAMVRTTTPV YVALGIFVQH DATA SEQUENCE RVSALPVVDE KGRVVDIYSK FDVINLAAEK TYNNLDVSVT KALQHRSHYF DATA SEQUENCE EGVLKCYLHE TLEAIINRLV EAEVHRLVVV DEHDVVKGIV SLSDILQALV DATA SEQUENCE LTGG 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 23 S HA 0.000 nan 4.470 nan 0.000 0.327 23 S C 0.000 174.812 174.600 0.354 0.000 1.055 23 S CA 0.000 58.393 58.200 0.321 0.000 1.107 23 S CB 0.000 63.324 63.200 0.206 0.000 0.593 24 N N 0.624 119.448 118.700 0.207 0.000 4.707 24 N HA -0.188 4.552 4.740 0.000 0.000 0.346 24 N C 0.390 176.014 175.510 0.190 0.000 1.724 24 N CA 0.600 53.762 53.050 0.187 0.000 2.904 24 N CB -0.601 38.013 38.487 0.211 0.000 0.410 24 N HN 0.818 nan 8.380 nan 0.000 0.805 25 S N 1.069 116.854 115.700 0.141 0.000 2.248 25 S HA 0.087 4.557 4.470 0.000 0.000 0.186 25 S C 0.303 175.025 174.600 0.202 0.000 1.369 25 S CA 1.581 59.861 58.200 0.133 0.000 2.325 25 S CB -0.005 63.250 63.200 0.092 0.000 0.513 25 S HN 0.714 nan 8.310 nan 0.000 0.352 26 S N -1.747 114.070 115.700 0.196 0.000 2.582 26 S HA 0.380 4.851 4.470 0.000 0.000 0.287 26 S C 0.311 175.034 174.600 0.206 0.000 1.146 26 S CA -0.340 58.029 58.200 0.281 0.000 0.941 26 S CB 1.289 64.731 63.200 0.404 0.000 1.115 26 S HN 0.402 nan 8.310 nan 0.000 0.458 27 V N 5.066 125.061 119.914 0.135 0.000 2.370 27 V HA -0.238 3.882 4.120 0.000 0.000 0.252 27 V C 1.628 177.736 176.094 0.023 0.000 1.068 27 V CA 2.195 64.502 62.300 0.011 0.000 1.061 27 V CB -0.937 30.792 31.823 -0.156 0.000 0.656 27 V HN 0.931 nan 8.190 nan 0.000 0.455 28 Y N 0.436 120.854 120.300 0.197 0.000 2.153 28 Y HA -0.177 4.373 4.550 0.000 0.000 0.289 28 Y C 2.819 178.900 175.900 0.301 0.000 1.127 28 Y CA 1.869 60.108 58.100 0.231 0.000 1.131 28 Y CB -0.983 37.617 38.460 0.233 0.000 0.995 28 Y HN 0.166 nan 8.280 nan 0.000 0.505 29 T N -0.919 113.892 114.554 0.429 0.000 2.746 29 T HA -0.179 4.171 4.350 0.000 0.000 0.267 29 T C 1.877 176.696 174.700 0.199 0.000 1.039 29 T CA 1.951 64.252 62.100 0.336 0.000 1.142 29 T CB -0.611 68.396 68.868 0.231 0.000 0.866 29 T HN 0.356 nan 8.240 nan 0.000 0.444 30 T N 1.783 116.444 114.554 0.179 0.000 2.674 30 T HA -0.068 4.282 4.350 0.000 0.000 0.265 30 T C 1.546 176.364 174.700 0.197 0.000 1.039 30 T CA 1.173 63.350 62.100 0.128 0.000 1.150 30 T CB -0.611 68.327 68.868 0.116 0.000 0.864 30 T HN 0.350 nan 8.240 nan 0.000 0.427 31 F N 1.402 121.438 119.950 0.144 0.000 2.091 31 F HA -0.141 4.386 4.527 0.000 0.000 0.299 31 F C 2.328 178.312 175.800 0.306 0.000 1.103 31 F CA 1.491 59.622 58.000 0.218 0.000 1.228 31 F CB -0.340 38.729 39.000 0.115 0.000 0.984 31 F HN 0.078 nan 8.300 nan 0.000 0.477 32 M N -0.230 119.660 119.600 0.484 0.000 2.175 32 M HA -0.215 4.265 4.480 0.000 0.000 0.264 32 M C 2.042 178.504 176.300 0.271 0.000 1.063 32 M CA 1.727 57.280 55.300 0.422 0.000 1.119 32 M CB -0.376 32.543 32.600 0.531 0.000 1.377 32 M HN 0.034 nan 8.290 nan 0.000 0.415 33 K N -0.105 120.392 120.400 0.162 0.000 2.217 33 K HA -0.065 4.255 4.320 0.000 0.000 0.202 33 K C 1.932 178.528 176.600 -0.006 0.000 1.051 33 K CA 1.605 57.909 56.287 0.027 0.000 0.952 33 K CB -0.101 32.320 32.500 -0.132 0.000 0.736 33 K HN 0.344 nan 8.250 nan 0.000 0.453 34 S N -0.424 115.262 115.700 -0.024 0.000 2.548 34 S HA 0.025 4.495 4.470 0.000 0.000 0.215 34 S C 0.119 174.513 174.600 -0.344 0.000 0.976 34 S CA -0.260 57.845 58.200 -0.158 0.000 0.908 34 S CB -0.111 62.984 63.200 -0.176 0.000 0.781 34 S HN 0.179 nan 8.310 nan 0.000 0.519 35 H N 1.147 120.098 119.070 -0.198 0.000 2.492 35 H HA 0.595 5.151 4.556 0.000 0.000 0.345 35 H C -0.119 175.157 175.328 -0.087 0.000 1.136 35 H CA -0.720 55.213 56.048 -0.191 0.000 1.202 35 H CB 1.063 30.635 29.762 -0.317 0.000 1.524 35 H HN 0.141 nan 8.280 nan 0.000 0.506 36 R N 1.352 121.866 120.500 0.024 0.000 2.459 36 R HA 0.150 4.490 4.340 0.000 0.000 0.281 36 R C 0.468 176.777 176.300 0.015 0.000 1.050 36 R CA -0.490 55.628 56.100 0.030 0.000 1.055 36 R CB 0.843 31.169 30.300 0.042 0.000 1.045 36 R HN 0.734 nan 8.270 nan 0.000 0.495 37 C N 1.211 120.519 119.300 0.014 0.000 2.403 37 C HA -0.200 4.260 4.460 0.000 0.000 0.277 37 C C 2.365 177.332 174.990 -0.038 0.000 1.248 37 C CA 0.781 59.786 59.018 -0.022 0.000 1.762 37 C CB -1.096 26.653 27.740 0.014 0.000 2.014 37 C HN 0.883 nan 8.230 nan 0.000 0.486 38 Y N 2.378 122.625 120.300 -0.088 0.000 2.181 38 Y HA -0.281 4.269 4.550 0.000 0.000 0.284 38 Y C 2.001 177.816 175.900 -0.142 0.000 1.179 38 Y CA 2.199 60.242 58.100 -0.096 0.000 1.179 38 Y CB -0.427 37.993 38.460 -0.066 0.000 0.973 38 Y HN 0.358 nan 8.280 nan 0.000 0.519 39 D N 0.095 120.397 120.400 -0.165 0.000 2.218 39 D HA -0.142 4.498 4.640 0.000 0.000 0.204 39 D C 1.801 177.819 176.300 -0.469 0.000 0.976 39 D CA 1.343 55.199 54.000 -0.239 0.000 0.853 39 D CB -0.161 40.617 40.800 -0.037 0.000 0.939 39 D HN 0.451 nan 8.370 nan 0.000 0.481 40 L N 0.251 121.098 121.223 -0.627 0.000 2.592 40 L HA 0.220 4.560 4.340 0.000 0.000 0.227 40 L C 0.815 177.394 176.870 -0.485 0.000 1.127 40 L CA 0.035 54.469 54.840 -0.675 0.000 0.884 40 L CB -0.066 41.602 42.059 -0.652 0.000 1.065 40 L HN -0.095 nan 8.230 nan 0.000 0.457 41 I N 3.093 123.317 120.570 -0.576 0.000 2.496 41 I HA 0.110 4.280 4.170 0.000 0.000 0.285 41 I C -1.558 174.204 176.117 -0.592 0.000 1.080 41 I CA -1.529 59.288 61.300 -0.806 0.000 1.404 41 I CB 0.644 38.269 38.000 -0.625 0.000 1.403 41 I HN -0.092 nan 8.210 nan 0.000 0.539 42 P HA 0.113 nan 4.420 nan 0.000 0.274 42 P C 0.503 177.670 177.300 -0.222 0.000 1.246 42 P CA -0.303 62.627 63.100 -0.283 0.000 0.795 42 P CB 0.663 32.249 31.700 -0.191 0.000 1.006 43 T N -0.824 113.655 114.554 -0.125 0.000 2.746 43 T HA -0.059 4.291 4.350 0.000 0.000 0.267 43 T C 1.034 175.696 174.700 -0.063 0.000 1.039 43 T CA 1.485 63.534 62.100 -0.084 0.000 1.142 43 T CB -0.188 68.656 68.868 -0.040 0.000 0.866 43 T HN 0.508 nan 8.240 nan 0.000 0.444 44 S N 0.478 116.149 115.700 -0.050 0.000 2.521 44 S HA 0.623 5.093 4.470 0.000 0.000 0.295 44 S C -0.846 173.747 174.600 -0.012 0.000 1.098 44 S CA -0.723 57.462 58.200 -0.024 0.000 0.999 44 S CB 1.314 64.509 63.200 -0.008 0.000 1.034 44 S HN 0.452 nan 8.310 nan 0.000 0.483 45 S N 3.074 118.781 115.700 0.010 0.000 2.596 45 S HA 0.697 5.167 4.470 0.000 0.000 0.270 45 S C -1.385 173.240 174.600 0.041 0.000 1.155 45 S CA -1.106 57.126 58.200 0.052 0.000 0.827 45 S CB 1.295 64.576 63.200 0.135 0.000 1.130 45 S HN 0.931 nan 8.310 nan 0.000 0.467 46 K N 0.119 120.541 120.400 0.037 0.000 2.221 46 K HA 0.856 5.177 4.320 0.000 0.000 0.243 46 K C -1.573 175.022 176.600 -0.009 0.000 0.968 46 K CA -1.032 55.260 56.287 0.008 0.000 0.846 46 K CB 1.611 34.107 32.500 -0.006 0.000 1.141 46 K HN 0.553 nan 8.250 nan 0.000 0.434 47 L N 1.900 123.102 121.223 -0.035 0.000 2.476 47 L HA 0.357 4.697 4.340 0.000 0.000 0.269 47 L C -1.727 175.079 176.870 -0.108 0.000 0.965 47 L CA -0.581 54.215 54.840 -0.073 0.000 0.845 47 L CB 2.297 44.322 42.059 -0.058 0.000 1.259 47 L HN 0.599 nan 8.230 nan 0.000 0.403 48 V N 5.617 125.426 119.914 -0.174 0.000 2.407 48 V HA 0.578 4.698 4.120 0.000 0.000 0.278 48 V C -0.303 175.547 176.094 -0.407 0.000 1.037 48 V CA -0.555 61.580 62.300 -0.275 0.000 0.900 48 V CB 1.583 33.211 31.823 -0.325 0.000 0.983 48 V HN 0.515 nan 8.190 nan 0.000 0.459 49 V N 5.604 125.316 119.914 -0.336 0.000 2.540 49 V HA 0.532 4.652 4.120 0.000 0.000 0.302 49 V C -0.590 175.379 176.094 -0.208 0.000 1.035 49 V CA -0.567 61.594 62.300 -0.231 0.000 0.873 49 V CB 1.735 33.581 31.823 0.039 0.000 0.992 49 V HN 0.680 nan 8.190 nan 0.000 0.428 50 F N 2.299 122.316 119.950 0.113 0.000 2.436 50 F HA 0.370 4.897 4.527 0.000 0.000 0.340 50 F C 0.698 176.591 175.800 0.155 0.000 1.113 50 F CA -0.662 57.391 58.000 0.089 0.000 1.022 50 F CB 1.200 40.219 39.000 0.031 0.000 1.128 50 F HN 0.468 nan 8.300 nan 0.000 0.466 51 D N 2.034 122.637 120.400 0.338 0.000 2.455 51 D HA -0.050 4.590 4.640 0.000 0.000 0.241 51 D C 1.252 177.685 176.300 0.223 0.000 1.138 51 D CA 0.225 54.400 54.000 0.291 0.000 0.877 51 D CB 1.509 42.445 40.800 0.227 0.000 1.187 51 D HN 0.764 nan 8.370 nan 0.000 0.451 52 T N -0.338 114.324 114.554 0.181 0.000 3.098 52 T HA -0.137 4.213 4.350 0.000 0.000 0.266 52 T C 1.592 176.344 174.700 0.086 0.000 1.145 52 T CA 1.009 63.187 62.100 0.129 0.000 1.092 52 T CB -0.155 68.771 68.868 0.097 0.000 0.908 52 T HN 0.299 nan 8.240 nan 0.000 0.526 53 S N 0.196 115.944 115.700 0.081 0.000 2.593 53 S HA 0.297 4.767 4.470 0.000 0.000 0.217 53 S C 0.709 175.334 174.600 0.042 0.000 0.966 53 S CA -0.632 57.601 58.200 0.055 0.000 0.914 53 S CB -0.524 62.708 63.200 0.053 0.000 0.776 53 S HN 0.524 nan 8.310 nan 0.000 0.523 54 L N 2.418 123.663 121.223 0.038 0.000 2.490 54 L HA 0.133 4.473 4.340 0.000 0.000 0.274 54 L C 0.331 177.175 176.870 -0.043 0.000 1.201 54 L CA -0.000 54.832 54.840 -0.013 0.000 0.869 54 L CB 0.658 42.678 42.059 -0.064 0.000 1.123 54 L HN 0.414 nan 8.230 nan 0.000 0.484 55 Q N 2.208 121.988 119.800 -0.034 0.000 2.315 55 Q HA -0.034 4.306 4.340 0.000 0.000 0.289 55 Q C 1.101 177.047 176.000 -0.090 0.000 1.044 55 Q CA -0.290 55.502 55.803 -0.018 0.000 0.920 55 Q CB 1.458 30.203 28.738 0.011 0.000 1.214 55 Q HN 0.610 nan 8.270 nan 0.000 0.392 56 V N 3.789 123.677 119.914 -0.043 0.000 2.332 56 V HA -0.315 3.805 4.120 0.000 0.000 0.248 56 V C 2.204 178.269 176.094 -0.048 0.000 1.055 56 V CA 2.019 64.248 62.300 -0.117 0.000 1.038 56 V CB -0.357 31.496 31.823 0.050 0.000 0.651 56 V HN 0.765 nan 8.190 nan 0.000 0.450 57 K N -0.331 120.125 120.400 0.093 0.000 2.103 57 K HA -0.227 4.093 4.320 0.000 0.000 0.207 57 K C 2.207 178.870 176.600 0.105 0.000 1.048 57 K CA 1.626 58.025 56.287 0.187 0.000 0.930 57 K CB -0.075 32.516 32.500 0.151 0.000 0.716 57 K HN 0.454 nan 8.250 nan 0.000 0.444 58 K N -0.209 120.186 120.400 -0.008 0.000 2.103 58 K HA -0.064 4.256 4.320 0.000 0.000 0.204 58 K C 2.100 178.600 176.600 -0.168 0.000 1.052 58 K CA 1.063 57.337 56.287 -0.022 0.000 0.945 58 K CB -0.087 32.390 32.500 -0.039 0.000 0.722 58 K HN 0.112 nan 8.250 nan 0.000 0.443 59 A N 0.991 123.518 122.820 -0.489 0.000 1.883 59 A HA -0.143 4.177 4.320 0.000 0.000 0.217 59 A C 1.984 179.166 177.584 -0.670 0.000 1.186 59 A CA 1.325 52.682 52.037 -1.133 0.000 0.624 59 A CB -0.820 17.283 19.000 -1.495 0.000 0.822 59 A HN 0.236 nan 8.150 nan 0.000 0.444 60 F N -2.088 117.745 119.950 -0.196 0.000 2.186 60 F HA -0.062 4.465 4.527 0.000 0.000 0.299 60 F C 2.031 177.775 175.800 -0.094 0.000 1.090 60 F CA 1.005 58.910 58.000 -0.158 0.000 1.307 60 F CB -0.334 38.550 39.000 -0.193 0.000 1.019 60 F HN 0.319 nan 8.300 nan 0.000 0.489 61 F N 1.108 121.061 119.950 0.005 0.000 2.171 61 F HA -0.116 4.412 4.527 0.000 0.000 0.300 61 F C 2.291 178.088 175.800 -0.006 0.000 1.090 61 F CA 0.899 58.883 58.000 -0.027 0.000 1.293 61 F CB -0.726 38.256 39.000 -0.030 0.000 1.013 61 F HN -0.092 nan 8.300 nan 0.000 0.486 62 A N 0.376 123.184 122.820 -0.021 0.000 1.972 62 A HA -0.107 4.213 4.320 0.000 0.000 0.219 62 A C 2.328 179.931 177.584 0.031 0.000 1.169 62 A CA 1.555 53.587 52.037 -0.008 0.000 0.635 62 A CB -1.029 18.092 19.000 0.202 0.000 0.810 62 A HN 0.471 nan 8.150 nan 0.000 0.446 63 L N -0.719 120.564 121.223 0.101 0.000 2.017 63 L HA -0.163 4.177 4.340 0.000 0.000 0.208 63 L C 2.552 179.397 176.870 -0.042 0.000 1.073 63 L CA 1.215 56.100 54.840 0.074 0.000 0.745 63 L CB -0.778 41.354 42.059 0.122 0.000 0.894 63 L HN 0.242 nan 8.230 nan 0.000 0.432 64 V N -0.348 119.492 119.914 -0.123 0.000 2.255 64 V HA -0.316 3.804 4.120 0.000 0.000 0.247 64 V C 2.598 178.558 176.094 -0.223 0.000 1.051 64 V CA 2.493 64.687 62.300 -0.176 0.000 1.018 64 V CB -0.861 30.844 31.823 -0.197 0.000 0.641 64 V HN 0.480 nan 8.190 nan 0.000 0.445 65 T N 0.278 114.599 114.554 -0.389 0.000 2.699 65 T HA -0.184 4.166 4.350 0.000 0.000 0.268 65 T C 1.613 176.210 174.700 -0.172 0.000 1.036 65 T CA 1.696 63.578 62.100 -0.365 0.000 1.147 65 T CB -0.341 68.231 68.868 -0.494 0.000 0.862 65 T HN 0.460 nan 8.240 nan 0.000 0.446 66 N N 0.263 118.893 118.700 -0.117 0.000 2.353 66 N HA 0.117 4.857 4.740 0.000 0.000 0.185 66 N C 1.158 176.648 175.510 -0.034 0.000 1.098 66 N CA 0.554 53.568 53.050 -0.060 0.000 0.872 66 N CB 0.381 38.842 38.487 -0.043 0.000 0.970 66 N HN 0.514 nan 8.380 nan 0.000 0.467 67 G N 1.163 109.947 108.800 -0.027 0.000 2.314 67 G HA2 -0.227 3.733 3.960 0.000 0.000 0.292 67 G HA3 -0.227 3.733 3.960 0.000 0.000 0.292 67 G C -0.439 174.481 174.900 0.034 0.000 1.059 67 G CA 0.160 45.273 45.100 0.021 0.000 0.982 67 G HN 0.185 nan 8.290 nan 0.000 0.505 68 V N -0.072 119.859 119.914 0.029 0.000 2.876 68 V HA 0.593 4.713 4.120 0.000 0.000 0.312 68 V C 1.058 177.179 176.094 0.045 0.000 1.085 68 V CA -0.947 61.360 62.300 0.013 0.000 0.945 68 V CB 1.902 33.708 31.823 -0.028 0.000 1.017 68 V HN 0.403 nan 8.190 nan 0.000 0.428 69 R N 2.109 122.626 120.500 0.028 0.000 2.397 69 R HA 0.638 4.978 4.340 0.000 0.000 0.241 69 R C 0.076 176.400 176.300 0.039 0.000 0.914 69 R CA 0.472 56.604 56.100 0.054 0.000 1.071 69 R CB 1.181 31.499 30.300 0.031 0.000 1.116 69 R HN 0.675 nan 8.270 nan 0.000 0.524 70 A N 0.656 123.479 122.820 0.006 0.000 2.594 70 A HA 0.743 5.063 4.320 0.000 0.000 0.296 70 A C -1.780 175.762 177.584 -0.070 0.000 1.061 70 A CA -0.508 51.530 52.037 0.001 0.000 0.689 70 A CB 1.751 20.740 19.000 -0.018 0.000 1.280 70 A HN 0.102 nan 8.150 nan 0.000 0.406 71 A N 2.260 125.035 122.820 -0.075 0.000 2.408 71 A HA 0.858 5.178 4.320 0.000 0.000 0.295 71 A C -3.185 174.333 177.584 -0.110 0.000 1.040 71 A CA -1.575 50.324 52.037 -0.231 0.000 0.707 71 A CB 1.171 19.785 19.000 -0.643 0.000 1.235 71 A HN 0.473 nan 8.150 nan 0.000 0.418 72 P HA 0.293 nan 4.420 nan 0.000 0.268 72 P C -0.830 176.588 177.300 0.196 0.000 1.208 72 P CA 0.182 63.288 63.100 0.010 0.000 0.777 72 P CB 0.433 32.034 31.700 -0.165 0.000 0.875 73 L N 1.994 123.419 121.223 0.336 0.000 2.305 73 L HA 0.429 4.769 4.340 0.000 0.000 0.284 73 L C -0.183 176.961 176.870 0.456 0.000 1.013 73 L CA -0.497 54.561 54.840 0.363 0.000 0.819 73 L CB 1.360 43.583 42.059 0.273 0.000 1.227 73 L HN 0.437 nan 8.230 nan 0.000 0.417 74 W N 5.102 126.501 121.300 0.166 0.000 2.349 74 W HA 0.215 4.876 4.660 0.000 0.000 0.309 74 W C -0.811 175.707 176.519 -0.001 0.000 1.083 74 W CA -0.351 56.980 57.345 -0.022 0.000 1.224 74 W CB 1.654 31.031 29.460 -0.138 0.000 1.256 74 W HN 0.493 nan 8.180 nan 0.000 0.461 75 D N 3.803 123.914 120.400 -0.482 0.000 2.347 75 D HA 0.033 4.673 4.640 0.000 0.000 0.235 75 D C 0.878 176.771 176.300 -0.679 0.000 1.149 75 D CA 0.245 54.005 54.000 -0.401 0.000 0.850 75 D CB 1.839 42.471 40.800 -0.280 0.000 1.061 75 D HN 0.383 nan 8.370 nan 0.000 0.487 76 S N 3.791 119.315 115.700 -0.293 0.000 2.368 76 S HA -0.105 4.365 4.470 0.000 0.000 0.224 76 S C 1.690 176.220 174.600 -0.117 0.000 1.029 76 S CA 0.953 59.096 58.200 -0.096 0.000 0.988 76 S CB 0.120 63.406 63.200 0.143 0.000 0.838 76 S HN 0.464 nan 8.310 nan 0.000 0.462 77 K N 0.697 121.032 120.400 -0.109 0.000 2.032 77 K HA -0.078 4.242 4.320 0.000 0.000 0.209 77 K C 2.084 178.607 176.600 -0.128 0.000 1.048 77 K CA 1.278 57.514 56.287 -0.084 0.000 0.927 77 K CB -0.179 32.285 32.500 -0.061 0.000 0.712 77 K HN 0.335 nan 8.250 nan 0.000 0.441 78 K N 0.411 120.687 120.400 -0.207 0.000 2.365 78 K HA -0.009 4.312 4.320 0.000 0.000 0.197 78 K C 0.062 176.471 176.600 -0.318 0.000 1.042 78 K CA 0.160 56.312 56.287 -0.225 0.000 0.987 78 K CB 0.297 32.663 32.500 -0.224 0.000 0.779 78 K HN 0.053 nan 8.250 nan 0.000 0.484 79 Q N 0.261 119.762 119.800 -0.498 0.000 2.470 79 Q HA -0.143 4.198 4.340 0.000 0.000 0.294 79 Q C -1.017 174.395 176.000 -0.980 0.000 1.356 79 Q CA 1.214 56.645 55.803 -0.619 0.000 0.805 79 Q CB -2.268 26.398 28.738 -0.122 0.000 1.157 79 Q HN 0.469 nan 8.270 nan 0.000 0.431 80 S N -2.161 112.709 115.700 -1.384 0.000 2.565 80 S HA 0.753 5.223 4.470 0.000 0.000 0.269 80 S C -0.318 173.810 174.600 -0.787 0.000 1.153 80 S CA -1.052 56.587 58.200 -0.934 0.000 0.835 80 S CB 1.131 64.135 63.200 -0.327 0.000 1.122 80 S HN 0.133 nan 8.310 nan 0.000 0.462 81 F N 1.510 121.417 119.950 -0.072 0.000 2.538 81 F HA 0.317 4.844 4.527 0.000 0.000 0.371 81 F C 1.673 177.468 175.800 -0.008 0.000 1.087 81 F CA 0.164 58.207 58.000 0.072 0.000 1.250 81 F CB 1.043 40.140 39.000 0.161 0.000 1.110 81 F HN 0.574 nan 8.300 nan 0.000 0.570 82 V N 0.001 120.032 119.914 0.195 0.000 3.502 82 V HA 0.751 4.871 4.120 0.000 0.000 0.288 82 V C 0.580 176.758 176.094 0.141 0.000 1.461 82 V CA 0.487 62.855 62.300 0.113 0.000 1.029 82 V CB 0.019 31.870 31.823 0.047 0.000 0.843 82 V HN 0.983 nan 8.190 nan 0.000 0.438 83 G N 0.020 108.927 108.800 0.178 0.000 2.323 83 G HA2 0.482 4.442 3.960 0.000 0.000 0.291 83 G HA3 0.482 4.442 3.960 0.000 0.000 0.291 83 G C -1.723 173.272 174.900 0.159 0.000 1.278 83 G CA -0.661 44.534 45.100 0.158 0.000 0.860 83 G HN 0.074 nan 8.290 nan 0.000 0.504 84 M N -0.208 119.485 119.600 0.155 0.000 2.591 84 M HA 0.673 5.153 4.480 0.000 0.000 0.306 84 M C -1.443 174.973 176.300 0.193 0.000 1.190 84 M CA -0.784 54.599 55.300 0.139 0.000 0.889 84 M CB 1.807 34.464 32.600 0.095 0.000 1.728 84 M HN 0.512 nan 8.290 nan 0.000 0.458 85 L N 2.008 123.344 121.223 0.189 0.000 2.349 85 L HA 0.663 5.003 4.340 0.000 0.000 0.278 85 L C -0.058 176.939 176.870 0.212 0.000 0.996 85 L CA 0.199 55.175 54.840 0.226 0.000 0.825 85 L CB 1.523 43.716 42.059 0.223 0.000 1.243 85 L HN 0.936 nan 8.230 nan 0.000 0.412 86 T N 1.282 115.971 114.554 0.224 0.000 2.883 86 T HA 0.435 4.785 4.350 0.000 0.000 0.284 86 T C 1.152 175.975 174.700 0.205 0.000 1.041 86 T CA -0.800 61.402 62.100 0.171 0.000 1.007 86 T CB 0.769 69.702 68.868 0.108 0.000 1.220 86 T HN 0.262 nan 8.240 nan 0.000 0.552 87 I N 0.742 121.374 120.570 0.103 0.000 2.454 87 I HA -0.071 4.099 4.170 0.000 0.000 0.254 87 I C 2.615 178.729 176.117 -0.005 0.000 1.156 87 I CA 1.186 62.517 61.300 0.052 0.000 1.433 87 I CB -2.266 35.717 38.000 -0.029 0.000 1.082 87 I HN 0.760 nan 8.210 nan 0.000 0.432 88 T N 1.048 115.586 114.554 -0.027 0.000 2.684 88 T HA -0.181 4.169 4.350 0.000 0.000 0.267 88 T C 1.533 176.229 174.700 -0.006 0.000 1.036 88 T CA 1.683 63.753 62.100 -0.050 0.000 1.148 88 T CB -0.238 68.629 68.868 -0.002 0.000 0.863 88 T HN 0.370 nan 8.240 nan 0.000 0.436 89 D N 0.409 120.854 120.400 0.075 0.000 2.144 89 D HA -0.074 4.566 4.640 0.000 0.000 0.199 89 D C 1.818 177.995 176.300 -0.205 0.000 0.984 89 D CA 0.790 54.799 54.000 0.016 0.000 0.834 89 D CB -0.355 40.526 40.800 0.135 0.000 0.955 89 D HN 0.331 nan 8.370 nan 0.000 0.465 90 F N 1.842 121.537 119.950 -0.425 0.000 2.102 90 F HA -0.143 4.384 4.527 0.000 0.000 0.298 90 F C 2.213 177.657 175.800 -0.594 0.000 1.105 90 F CA 0.967 58.329 58.000 -1.063 0.000 1.239 90 F CB -0.423 37.908 39.000 -1.114 0.000 0.991 90 F HN -0.163 nan 8.300 nan 0.000 0.474 91 I N 0.350 120.674 120.570 -0.410 0.000 2.226 91 I HA -0.348 3.822 4.170 0.000 0.000 0.245 91 I C 2.068 178.048 176.117 -0.229 0.000 1.100 91 I CA 1.227 62.314 61.300 -0.355 0.000 1.374 91 I CB -0.646 37.225 38.000 -0.214 0.000 1.057 91 I HN 0.160 nan 8.210 nan 0.000 0.413 92 N N 1.120 119.736 118.700 -0.140 0.000 2.104 92 N HA -0.156 4.584 4.740 0.000 0.000 0.190 92 N C 1.898 177.406 175.510 -0.004 0.000 1.024 92 N CA 1.541 54.598 53.050 0.012 0.000 0.853 92 N CB -0.378 38.215 38.487 0.175 0.000 1.008 92 N HN 0.361 nan 8.380 nan 0.000 0.424 93 I N 0.867 121.277 120.570 -0.267 0.000 2.202 93 I HA -0.182 3.988 4.170 0.000 0.000 0.242 93 I C 2.294 178.231 176.117 -0.300 0.000 1.091 93 I CA 0.662 61.763 61.300 -0.332 0.000 1.368 93 I CB -0.197 37.438 38.000 -0.608 0.000 1.058 93 I HN 0.062 nan 8.210 nan 0.000 0.410 94 L N 0.026 120.923 121.223 -0.543 0.000 2.042 94 L HA -0.304 4.036 4.340 0.000 0.000 0.210 94 L C 2.776 179.601 176.870 -0.074 0.000 1.076 94 L CA 1.666 56.217 54.840 -0.481 0.000 0.749 94 L CB -0.822 40.769 42.059 -0.780 0.000 0.893 94 L HN 0.464 nan 8.230 nan 0.000 0.432 95 H N -0.221 118.775 119.070 -0.124 0.000 2.326 95 H HA -0.144 4.412 4.556 0.000 0.000 0.301 95 H C 2.407 177.776 175.328 0.069 0.000 1.081 95 H CA 1.176 57.231 56.048 0.012 0.000 1.334 95 H CB 0.299 30.065 29.762 0.007 0.000 1.385 95 H HN 0.135 nan 8.280 nan 0.000 0.504 96 R N 0.224 120.723 120.500 -0.003 0.000 2.091 96 R HA -0.184 4.156 4.340 0.000 0.000 0.238 96 R C 2.303 178.570 176.300 -0.054 0.000 1.136 96 R CA 1.531 57.611 56.100 -0.034 0.000 0.959 96 R CB -1.143 29.211 30.300 0.091 0.000 0.856 96 R HN 0.483 nan 8.270 nan 0.000 0.437 97 Y N 0.103 120.319 120.300 -0.140 0.000 2.145 97 Y HA -0.326 4.224 4.550 0.000 0.000 0.286 97 Y C 2.275 178.102 175.900 -0.122 0.000 1.145 97 Y CA 1.883 59.895 58.100 -0.147 0.000 1.148 97 Y CB -0.725 37.613 38.460 -0.203 0.000 0.981 97 Y HN 0.122 nan 8.280 nan 0.000 0.507 98 Y N 1.365 121.553 120.300 -0.186 0.000 2.128 98 Y HA -0.223 4.327 4.550 0.000 0.000 0.284 98 Y C 2.200 177.892 175.900 -0.346 0.000 1.154 98 Y CA 2.222 60.161 58.100 -0.268 0.000 1.149 98 Y CB -0.308 38.090 38.460 -0.104 0.000 0.976 98 Y HN -0.031 nan 8.280 nan 0.000 0.505 99 K N -0.028 120.196 120.400 -0.294 0.000 2.057 99 K HA -0.092 4.229 4.320 0.000 0.000 0.206 99 K C 2.268 178.639 176.600 -0.381 0.000 1.050 99 K CA 1.425 57.503 56.287 -0.349 0.000 0.935 99 K CB -0.716 31.624 32.500 -0.267 0.000 0.715 99 K HN 0.299 nan 8.250 nan 0.000 0.439 100 S N 1.401 116.889 115.700 -0.353 0.000 2.382 100 S HA -0.122 4.348 4.470 0.000 0.000 0.228 100 S C 2.141 176.426 174.600 -0.526 0.000 1.027 100 S CA 1.179 59.159 58.200 -0.367 0.000 0.991 100 S CB -0.235 62.786 63.200 -0.298 0.000 0.823 100 S HN 0.433 nan 8.310 nan 0.000 0.469 101 A N 1.551 123.996 122.820 -0.626 0.000 1.933 101 A HA 0.001 4.321 4.320 0.000 0.000 0.218 101 A C 1.992 179.284 177.584 -0.488 0.000 1.175 101 A CA 1.078 52.730 52.037 -0.642 0.000 0.628 101 A CB -0.724 17.935 19.000 -0.568 0.000 0.814 101 A HN 0.480 nan 8.150 nan 0.000 0.444 102 L N -1.105 119.823 121.223 -0.492 0.000 2.456 102 L HA -0.049 4.291 4.340 0.000 0.000 0.224 102 L C 1.584 178.281 176.870 -0.287 0.000 1.148 102 L CA 0.478 55.088 54.840 -0.383 0.000 0.825 102 L CB -0.045 41.758 42.059 -0.426 0.000 0.937 102 L HN 0.265 nan 8.230 nan 0.000 0.450 103 V N -0.905 118.815 119.914 -0.325 0.000 3.253 103 V HA 0.088 4.208 4.120 0.000 0.000 0.320 103 V C 0.094 176.001 176.094 -0.312 0.000 1.442 103 V CA 0.034 62.178 62.300 -0.259 0.000 1.097 103 V CB 0.046 31.736 31.823 -0.221 0.000 1.008 103 V HN 0.574 nan 8.190 nan 0.000 0.463 104 Q N -0.097 119.430 119.800 -0.455 0.000 2.487 104 Q HA -0.196 4.144 4.340 0.000 0.000 0.279 104 Q C -0.293 175.222 176.000 -0.807 0.000 1.228 104 Q CA 1.160 56.592 55.803 -0.619 0.000 0.873 104 Q CB -1.809 26.839 28.738 -0.150 0.000 1.260 104 Q HN 0.616 nan 8.270 nan 0.000 0.471 105 I N 1.007 121.059 120.570 -0.863 0.000 2.328 105 I HA 0.262 4.432 4.170 0.000 0.000 0.287 105 I C -0.445 175.267 176.117 -0.676 0.000 1.012 105 I CA -0.656 60.306 61.300 -0.564 0.000 1.195 105 I CB 0.649 38.463 38.000 -0.310 0.000 1.350 105 I HN 0.095 nan 8.210 nan 0.000 0.464 106 Y N 5.355 125.612 120.300 -0.072 0.000 2.748 106 Y HA 0.341 4.891 4.550 0.000 0.000 0.359 106 Y C 0.628 176.530 175.900 0.003 0.000 1.030 106 Y CA -0.484 57.593 58.100 -0.039 0.000 1.169 106 Y CB 0.556 39.005 38.460 -0.017 0.000 1.127 106 Y HN 0.554 nan 8.280 nan 0.000 0.644 107 E N 0.787 121.024 120.200 0.061 0.000 2.290 107 E HA 0.055 4.405 4.350 0.000 0.000 0.195 107 E C 1.599 178.157 176.600 -0.070 0.000 0.938 107 E CA 0.026 56.438 56.400 0.020 0.000 1.018 107 E CB 0.198 29.863 29.700 -0.059 0.000 1.042 107 E HN 0.492 nan 8.360 nan 0.000 0.483 108 L N 1.554 122.628 121.223 -0.248 0.000 2.103 108 L HA -0.262 4.078 4.340 0.000 0.000 0.215 108 L C 2.327 179.176 176.870 -0.035 0.000 1.080 108 L CA 1.261 55.884 54.840 -0.363 0.000 0.764 108 L CB -0.293 41.686 42.059 -0.133 0.000 0.890 108 L HN 0.127 nan 8.230 nan 0.000 0.435 109 E N -0.306 119.928 120.200 0.057 0.000 2.274 109 E HA -0.151 4.199 4.350 0.000 0.000 0.194 109 E C 1.745 178.410 176.600 0.109 0.000 0.996 109 E CA 0.632 57.067 56.400 0.058 0.000 0.840 109 E CB 0.146 29.858 29.700 0.020 0.000 0.772 109 E HN 0.254 nan 8.360 nan 0.000 0.491 110 E N -0.742 119.541 120.200 0.138 0.000 2.479 110 E HA 0.047 4.397 4.350 0.000 0.000 0.193 110 E C -0.442 176.290 176.600 0.220 0.000 1.049 110 E CA 0.046 56.536 56.400 0.149 0.000 0.870 110 E CB -0.155 29.623 29.700 0.130 0.000 0.944 110 E HN 0.224 nan 8.360 nan 0.000 0.492 111 H N 1.708 120.839 119.070 0.102 0.000 3.001 111 H HA -0.002 4.554 4.556 0.000 0.000 0.334 111 H C 0.765 176.148 175.328 0.092 0.000 1.034 111 H CA 0.221 56.340 56.048 0.118 0.000 1.420 111 H CB 0.433 30.302 29.762 0.178 0.000 1.405 111 H HN 0.007 nan 8.280 nan 0.000 0.593 112 K N 3.332 123.802 120.400 0.117 0.000 2.090 112 K HA 0.163 4.483 4.320 0.000 0.000 0.250 112 K C 0.913 177.581 176.600 0.113 0.000 1.004 112 K CA -0.593 55.740 56.287 0.077 0.000 0.919 112 K CB 1.021 33.544 32.500 0.038 0.000 1.045 112 K HN 0.493 nan 8.250 nan 0.000 0.471 113 I N 0.996 121.618 120.570 0.087 0.000 2.151 113 I HA -0.316 3.854 4.170 0.000 0.000 0.243 113 I C 2.513 178.748 176.117 0.197 0.000 1.080 113 I CA 1.588 62.977 61.300 0.147 0.000 1.339 113 I CB -0.311 37.743 38.000 0.090 0.000 1.039 113 I HN 0.758 nan 8.210 nan 0.000 0.409 114 E N 0.331 120.599 120.200 0.113 0.000 2.086 114 E HA -0.315 4.035 4.350 0.000 0.000 0.205 114 E C 2.190 178.818 176.600 0.046 0.000 1.027 114 E CA 2.642 59.085 56.400 0.071 0.000 0.830 114 E CB -0.213 29.504 29.700 0.029 0.000 0.751 114 E HN 0.657 nan 8.360 nan 0.000 0.456 115 T N -2.035 112.515 114.554 -0.006 0.000 2.904 115 T HA -0.172 4.178 4.350 0.000 0.000 0.267 115 T C 1.557 176.229 174.700 -0.047 0.000 1.059 115 T CA 0.922 62.936 62.100 -0.144 0.000 1.137 115 T CB -0.553 68.066 68.868 -0.416 0.000 0.879 115 T HN 0.375 nan 8.240 nan 0.000 0.467 116 W N 2.366 123.677 121.300 0.018 0.000 2.381 116 W HA 0.107 4.767 4.660 0.000 0.000 0.301 116 W C 2.505 179.121 176.519 0.163 0.000 1.205 116 W CA 0.782 58.258 57.345 0.218 0.000 1.285 116 W CB -0.106 29.518 29.460 0.273 0.000 1.133 116 W HN 0.066 nan 8.180 nan 0.000 0.521 117 R N -0.141 120.432 120.500 0.122 0.000 2.081 117 R HA -0.194 4.146 4.340 0.000 0.000 0.235 117 R C 2.027 178.243 176.300 -0.140 0.000 1.131 117 R CA 1.816 57.884 56.100 -0.054 0.000 0.960 117 R CB -0.599 29.773 30.300 0.120 0.000 0.856 117 R HN 0.121 nan 8.270 nan 0.000 0.436 118 E N 0.426 120.575 120.200 -0.086 0.000 2.150 118 E HA -0.118 4.232 4.350 0.000 0.000 0.193 118 E C 1.711 178.230 176.600 -0.136 0.000 0.985 118 E CA 0.838 57.176 56.400 -0.103 0.000 0.814 118 E CB 0.061 29.718 29.700 -0.072 0.000 0.752 118 E HN 0.029 nan 8.360 nan 0.000 0.466 119 V N 0.043 119.873 119.914 -0.140 0.000 2.626 119 V HA -0.175 3.945 4.120 0.000 0.000 0.252 119 V C 1.621 177.623 176.094 -0.153 0.000 1.067 119 V CA 1.808 64.041 62.300 -0.111 0.000 1.081 119 V CB -0.377 31.450 31.823 0.007 0.000 0.686 119 V HN 0.411 nan 8.190 nan 0.000 0.468 120 Y N -0.323 119.709 120.300 -0.447 0.000 2.472 120 Y HA 0.294 4.845 4.550 0.000 0.000 0.288 120 Y C 1.484 177.218 175.900 -0.277 0.000 1.154 120 Y CA 0.472 58.334 58.100 -0.397 0.000 1.238 120 Y CB 0.248 38.355 38.460 -0.589 0.000 1.287 120 Y HN 0.081 nan 8.280 nan 0.000 0.524 121 L N 2.502 123.535 121.223 -0.317 0.000 2.912 121 L HA 0.023 4.363 4.340 0.000 0.000 0.246 121 L C 0.910 177.590 176.870 -0.315 0.000 1.371 121 L CA -0.169 54.486 54.840 -0.308 0.000 1.196 121 L CB -0.684 41.301 42.059 -0.124 0.000 1.596 121 L HN 0.386 nan 8.230 nan 0.000 0.429 122 Q N 0.443 120.029 119.800 -0.358 0.000 1.806 122 Q HA -0.197 4.143 4.340 0.000 0.000 0.277 122 Q C 1.195 176.977 176.000 -0.363 0.000 0.993 122 Q CA 2.067 57.694 55.803 -0.295 0.000 0.888 122 Q CB -0.162 28.424 28.738 -0.254 0.000 0.941 122 Q HN 0.396 nan 8.270 nan 0.000 0.420 123 D N 0.163 120.332 120.400 -0.384 0.000 2.271 123 D HA 0.000 4.641 4.640 0.000 0.000 0.206 123 D C -0.087 175.818 176.300 -0.657 0.000 0.967 123 D CA 0.714 54.411 54.000 -0.505 0.000 0.867 123 D CB 0.038 40.651 40.800 -0.312 0.000 0.960 123 D HN 0.217 nan 8.370 nan 0.000 0.509 124 S N 1.108 116.542 115.700 -0.443 0.000 2.671 124 S HA 0.037 4.507 4.470 0.000 0.000 0.331 124 S C -0.040 174.408 174.600 -0.253 0.000 1.182 124 S CA -0.543 57.470 58.200 -0.312 0.000 1.276 124 S CB -1.310 61.705 63.200 -0.308 0.000 1.360 124 S HN 0.011 nan 8.310 nan 0.000 0.563 125 F N 2.796 122.710 119.950 -0.060 0.000 2.571 125 F HA 0.218 4.746 4.527 0.000 0.000 0.384 125 F C 1.270 177.063 175.800 -0.013 0.000 1.058 125 F CA -0.001 57.978 58.000 -0.034 0.000 1.200 125 F CB 0.568 39.554 39.000 -0.023 0.000 1.077 125 F HN 0.319 nan 8.300 nan 0.000 0.558 126 K N 5.274 125.784 120.400 0.184 0.000 2.646 126 K HA 0.299 4.619 4.320 0.000 0.000 0.210 126 K C -2.438 174.242 176.600 0.134 0.000 1.020 126 K CA -1.509 54.862 56.287 0.140 0.000 1.040 126 K CB 0.769 33.342 32.500 0.122 0.000 1.253 126 K HN 0.333 nan 8.250 nan 0.000 0.532 127 P HA 0.157 nan 4.420 nan 0.000 0.274 127 P C -0.107 177.241 177.300 0.080 0.000 1.246 127 P CA -0.874 62.280 63.100 0.090 0.000 0.795 127 P CB 0.812 32.542 31.700 0.049 0.000 1.006 128 L N 2.333 123.603 121.223 0.079 0.000 2.462 128 L HA 0.135 4.475 4.340 0.000 0.000 0.272 128 L C -0.092 176.807 176.870 0.049 0.000 1.166 128 L CA -0.112 54.772 54.840 0.074 0.000 0.880 128 L CB -0.022 42.093 42.059 0.092 0.000 1.142 128 L HN 0.239 nan 8.230 nan 0.000 0.473 129 V N 5.869 125.805 119.914 0.037 0.000 2.394 129 V HA 0.766 4.886 4.120 0.000 0.000 0.282 129 V C -0.028 176.067 176.094 0.001 0.000 1.031 129 V CA -0.112 62.200 62.300 0.019 0.000 0.881 129 V CB 0.753 32.585 31.823 0.015 0.000 0.982 129 V HN 1.169 nan 8.190 nan 0.000 0.451 130 C N 4.852 124.151 119.300 -0.002 0.000 3.318 130 C HA 0.910 5.370 4.460 0.000 0.000 0.329 130 C C -0.704 174.281 174.990 -0.008 0.000 1.449 130 C CA -0.883 58.125 59.018 -0.016 0.000 1.397 130 C CB 0.923 28.653 27.740 -0.016 0.000 1.810 130 C HN 1.254 nan 8.230 nan 0.000 0.449 131 I N 0.787 121.351 120.570 -0.009 0.000 2.827 131 I HA 0.533 4.703 4.170 0.000 0.000 0.298 131 I C -0.067 176.057 176.117 0.012 0.000 1.235 131 I CA 0.167 61.468 61.300 0.002 0.000 1.021 131 I CB 2.230 40.228 38.000 -0.003 0.000 1.259 131 I HN 1.029 nan 8.210 nan 0.000 0.427 132 S N 6.879 122.590 115.700 0.019 0.000 2.564 132 S HA 0.349 4.819 4.470 0.000 0.000 0.278 132 S C -1.556 173.065 174.600 0.034 0.000 1.333 132 S CA -1.084 57.131 58.200 0.025 0.000 1.048 132 S CB 0.984 64.196 63.200 0.020 0.000 0.900 132 S HN 0.543 nan 8.310 nan 0.000 0.505 133 P HA -0.079 nan 4.420 nan 0.000 0.219 133 P C 0.453 177.792 177.300 0.065 0.000 1.146 133 P CA 1.053 64.203 63.100 0.084 0.000 0.808 133 P CB 0.002 31.773 31.700 0.118 0.000 0.779 134 N N -0.394 118.319 118.700 0.021 0.000 2.412 134 N HA 0.086 4.826 4.740 0.000 0.000 0.184 134 N C 0.894 176.408 175.510 0.007 0.000 1.101 134 N CA 0.136 53.185 53.050 -0.002 0.000 0.881 134 N CB -0.121 38.350 38.487 -0.026 0.000 0.969 134 N HN 0.135 nan 8.380 nan 0.000 0.459 135 A N 0.799 123.631 122.820 0.020 0.000 2.332 135 A HA 0.416 4.737 4.320 0.000 0.000 0.258 135 A C 0.712 178.318 177.584 0.038 0.000 1.087 135 A CA -0.478 51.575 52.037 0.027 0.000 0.802 135 A CB 0.287 19.305 19.000 0.030 0.000 1.042 135 A HN 0.258 nan 8.150 nan 0.000 0.489 136 S N 0.663 116.398 115.700 0.058 0.000 2.585 136 S HA 0.195 4.665 4.470 0.000 0.000 0.273 136 S C 0.963 175.625 174.600 0.103 0.000 1.339 136 S CA -0.108 58.143 58.200 0.085 0.000 1.028 136 S CB 0.556 63.829 63.200 0.122 0.000 0.906 136 S HN 1.124 nan 8.310 nan 0.000 0.528 137 L N 1.689 122.983 121.223 0.118 0.000 2.083 137 L HA 0.050 4.390 4.340 0.000 0.000 0.209 137 L C 1.910 178.872 176.870 0.155 0.000 1.083 137 L CA 1.658 56.567 54.840 0.115 0.000 0.752 137 L CB -1.266 40.883 42.059 0.149 0.000 0.899 137 L HN 0.859 nan 8.230 nan 0.000 0.433 138 F N 0.409 120.402 119.950 0.071 0.000 2.126 138 F HA -0.247 4.280 4.527 0.000 0.000 0.299 138 F C 2.111 177.932 175.800 0.035 0.000 1.096 138 F CA 2.006 60.046 58.000 0.067 0.000 1.255 138 F CB -0.247 38.797 39.000 0.074 0.000 0.997 138 F HN 0.199 nan 8.300 nan 0.000 0.479 139 D N 0.226 120.732 120.400 0.178 0.000 2.144 139 D HA -0.125 4.515 4.640 0.000 0.000 0.200 139 D C 2.369 178.651 176.300 -0.029 0.000 0.978 139 D CA 1.332 55.372 54.000 0.067 0.000 0.833 139 D CB -0.626 40.231 40.800 0.096 0.000 0.961 139 D HN 0.365 nan 8.370 nan 0.000 0.470 140 A N 0.458 123.266 122.820 -0.021 0.000 1.858 140 A HA -0.158 4.162 4.320 0.000 0.000 0.216 140 A C 2.517 180.030 177.584 -0.118 0.000 1.190 140 A CA 1.465 53.468 52.037 -0.057 0.000 0.617 140 A CB -0.868 18.109 19.000 -0.038 0.000 0.827 140 A HN 0.141 nan 8.150 nan 0.000 0.443 141 V N 0.101 119.929 119.914 -0.143 0.000 2.287 141 V HA -0.249 3.871 4.120 0.000 0.000 0.248 141 V C 2.813 178.770 176.094 -0.228 0.000 1.053 141 V CA 2.414 64.594 62.300 -0.199 0.000 1.027 141 V CB -0.945 30.766 31.823 -0.186 0.000 0.646 141 V HN 0.574 nan 8.190 nan 0.000 0.447 142 S N -0.353 115.171 115.700 -0.292 0.000 2.370 142 S HA -0.239 4.231 4.470 0.000 0.000 0.226 142 S C 2.222 176.740 174.600 -0.137 0.000 1.033 142 S CA 1.802 59.852 58.200 -0.250 0.000 1.011 142 S CB -0.445 62.583 63.200 -0.287 0.000 0.852 142 S HN 0.605 nan 8.310 nan 0.000 0.457 143 S N 1.117 116.751 115.700 -0.110 0.000 2.368 143 S HA -0.001 4.470 4.470 0.000 0.000 0.225 143 S C 1.794 176.348 174.600 -0.077 0.000 1.030 143 S CA 0.862 59.019 58.200 -0.072 0.000 0.999 143 S CB -0.450 62.718 63.200 -0.054 0.000 0.844 143 S HN 0.420 nan 8.310 nan 0.000 0.459 144 L N 0.780 121.933 121.223 -0.117 0.000 1.994 144 L HA -0.119 4.221 4.340 0.000 0.000 0.208 144 L C 2.367 179.195 176.870 -0.070 0.000 1.071 144 L CA 1.507 56.270 54.840 -0.128 0.000 0.745 144 L CB -0.579 41.303 42.059 -0.295 0.000 0.892 144 L HN 0.370 nan 8.230 nan 0.000 0.431 145 I N -0.531 119.998 120.570 -0.068 0.000 2.113 145 I HA -0.329 3.841 4.170 0.000 0.000 0.238 145 I C 2.830 178.929 176.117 -0.030 0.000 1.070 145 I CA 1.483 62.765 61.300 -0.031 0.000 1.332 145 I CB -0.452 37.518 38.000 -0.050 0.000 1.044 145 I HN 0.233 nan 8.210 nan 0.000 0.402 146 R N 1.259 121.736 120.500 -0.039 0.000 2.105 146 R HA -0.163 4.177 4.340 0.000 0.000 0.239 146 R C 1.630 177.925 176.300 -0.008 0.000 1.135 146 R CA 1.808 57.895 56.100 -0.022 0.000 0.967 146 R CB -0.225 30.060 30.300 -0.024 0.000 0.861 146 R HN 0.413 nan 8.270 nan 0.000 0.442 147 N N 0.933 119.626 118.700 -0.011 0.000 2.398 147 N HA -0.014 4.726 4.740 0.000 0.000 0.188 147 N C -0.458 175.057 175.510 0.009 0.000 1.122 147 N CA 0.320 53.373 53.050 0.005 0.000 0.866 147 N CB 0.391 38.881 38.487 0.006 0.000 0.970 147 N HN 0.171 nan 8.380 nan 0.000 0.462 148 K N 0.424 120.818 120.400 -0.010 0.000 3.419 148 K HA -0.190 4.130 4.320 0.000 0.000 0.272 148 K C -1.006 175.568 176.600 -0.044 0.000 0.973 148 K CA 0.326 56.600 56.287 -0.021 0.000 0.749 148 K CB -1.178 31.332 32.500 0.017 0.000 1.403 148 K HN 0.151 nan 8.250 nan 0.000 0.456 149 I N -1.062 119.451 120.570 -0.095 0.000 2.934 149 I HA 0.252 4.422 4.170 0.000 0.000 0.306 149 I C 0.615 176.638 176.117 -0.156 0.000 1.110 149 I CA -0.605 60.658 61.300 -0.061 0.000 1.019 149 I CB 1.787 39.791 38.000 0.007 0.000 1.227 149 I HN 0.223 nan 8.210 nan 0.000 0.434 150 H N 3.497 122.632 119.070 0.109 0.000 2.893 150 H HA 0.418 4.974 4.556 0.000 0.000 0.270 150 H C -0.680 174.684 175.328 0.061 0.000 1.095 150 H CA -0.138 55.997 56.048 0.145 0.000 1.186 150 H CB 0.533 30.303 29.762 0.012 0.000 1.562 150 H HN 0.029 nan 8.280 nan 0.000 0.536 151 R N 1.271 121.827 120.500 0.094 0.000 2.502 151 R HA 0.337 4.677 4.340 0.000 0.000 0.298 151 R C -1.631 174.649 176.300 -0.034 0.000 1.018 151 R CA -0.866 55.238 56.100 0.007 0.000 0.899 151 R CB 2.245 32.547 30.300 0.003 0.000 1.181 151 R HN 0.026 nan 8.270 nan 0.000 0.444 152 L N 5.224 126.400 121.223 -0.078 0.000 2.353 152 L HA 0.455 4.795 4.340 0.000 0.000 0.270 152 L C -2.414 174.394 176.870 -0.102 0.000 1.003 152 L CA -1.812 52.981 54.840 -0.078 0.000 0.862 152 L CB 1.634 43.646 42.059 -0.078 0.000 1.221 152 L HN 0.347 nan 8.230 nan 0.000 0.430 153 P HA 0.066 nan 4.420 nan 0.000 0.271 153 P C -0.712 176.537 177.300 -0.085 0.000 1.220 153 P CA -0.007 63.012 63.100 -0.134 0.000 0.768 153 P CB 1.219 32.809 31.700 -0.182 0.000 0.848 154 V N 6.138 126.021 119.914 -0.051 0.000 2.368 154 V HA 0.257 4.377 4.120 0.000 0.000 0.266 154 V C 0.696 176.786 176.094 -0.007 0.000 1.045 154 V CA -0.183 62.119 62.300 0.003 0.000 0.899 154 V CB 0.226 32.092 31.823 0.071 0.000 1.006 154 V HN 0.401 nan 8.190 nan 0.000 0.470 155 I N 3.693 124.261 120.570 -0.004 0.000 2.389 155 I HA 0.313 4.483 4.170 0.000 0.000 0.288 155 I C -0.265 175.877 176.117 0.043 0.000 0.999 155 I CA -0.657 60.648 61.300 0.008 0.000 1.129 155 I CB 1.913 39.913 38.000 0.001 0.000 1.288 155 I HN 0.498 nan 8.210 nan 0.000 0.444 156 D N 9.741 130.174 120.400 0.056 0.000 2.382 156 D HA 0.084 4.724 4.640 0.000 0.000 0.259 156 D C -1.358 174.978 176.300 0.060 0.000 1.224 156 D CA -1.779 52.253 54.000 0.054 0.000 0.894 156 D CB 1.219 42.051 40.800 0.053 0.000 1.127 156 D HN 0.243 nan 8.370 nan 0.000 0.487 157 P HA -0.147 nan 4.420 nan 0.000 0.218 157 P C 0.775 178.103 177.300 0.046 0.000 1.149 157 P CA 1.051 64.180 63.100 0.048 0.000 0.817 157 P CB 0.357 32.076 31.700 0.032 0.000 0.785 158 E N -0.163 120.058 120.200 0.034 0.000 2.047 158 E HA -0.070 4.280 4.350 0.000 0.000 0.191 158 E C 2.149 178.773 176.600 0.041 0.000 0.987 158 E CA 1.132 57.550 56.400 0.029 0.000 0.799 158 E CB -0.385 29.323 29.700 0.014 0.000 0.752 158 E HN 0.218 nan 8.360 nan 0.000 0.449 159 S N -1.299 114.431 115.700 0.050 0.000 2.421 159 S HA 0.084 4.554 4.470 0.000 0.000 0.224 159 S C 1.471 176.128 174.600 0.094 0.000 1.035 159 S CA 0.764 59.000 58.200 0.060 0.000 0.953 159 S CB 0.466 63.700 63.200 0.057 0.000 0.810 159 S HN 0.522 nan 8.310 nan 0.000 0.497 160 G N 1.788 110.661 108.800 0.121 0.000 2.179 160 G HA2 -0.258 3.702 3.960 0.000 0.000 0.260 160 G HA3 -0.258 3.702 3.960 0.000 0.000 0.260 160 G C -0.167 174.902 174.900 0.281 0.000 0.977 160 G CA 0.022 45.240 45.100 0.198 0.000 0.641 160 G HN 0.551 nan 8.290 nan 0.000 0.533 161 N N 1.164 119.974 118.700 0.184 0.000 2.497 161 N HA 0.409 5.149 4.740 0.000 0.000 0.271 161 N C 0.088 175.663 175.510 0.109 0.000 1.142 161 N CA 0.171 53.325 53.050 0.175 0.000 0.965 161 N CB 0.604 39.147 38.487 0.094 0.000 1.077 161 N HN 0.117 nan 8.380 nan 0.000 0.462 162 T N 2.719 117.297 114.554 0.041 0.000 2.834 162 T HA 0.102 4.452 4.350 0.000 0.000 0.298 162 T C 1.478 176.165 174.700 -0.022 0.000 0.966 162 T CA -0.061 61.969 62.100 -0.116 0.000 1.141 162 T CB 0.519 69.156 68.868 -0.385 0.000 0.905 162 T HN 0.357 nan 8.240 nan 0.000 0.535 163 L N 2.238 123.470 121.223 0.015 0.000 2.470 163 L HA 0.404 4.744 4.340 0.000 0.000 0.219 163 L C -0.001 176.955 176.870 0.144 0.000 1.071 163 L CA 0.145 55.027 54.840 0.070 0.000 0.850 163 L CB 0.209 42.321 42.059 0.089 0.000 1.040 163 L HN 0.584 nan 8.230 nan 0.000 0.475 164 Y N -0.444 119.813 120.300 -0.071 0.000 2.638 164 Y HA 0.430 4.980 4.550 0.000 0.000 0.334 164 Y C -1.726 174.126 175.900 -0.082 0.000 1.182 164 Y CA -1.623 56.433 58.100 -0.073 0.000 1.102 164 Y CB 1.097 39.514 38.460 -0.071 0.000 1.343 164 Y HN -0.166 nan 8.280 nan 0.000 0.463 165 I N 5.885 125.990 120.570 -0.774 0.000 2.354 165 I HA 0.274 4.444 4.170 0.000 0.000 0.286 165 I C -0.959 174.705 176.117 -0.755 0.000 1.007 165 I CA -0.844 60.113 61.300 -0.572 0.000 1.167 165 I CB 1.056 38.830 38.000 -0.377 0.000 1.320 165 I HN 0.345 nan 8.210 nan 0.000 0.458 166 L N 6.927 127.928 121.223 -0.369 0.000 2.380 166 L HA 0.450 4.790 4.340 0.000 0.000 0.273 166 L C 0.544 177.335 176.870 -0.131 0.000 1.138 166 L CA 0.460 55.193 54.840 -0.179 0.000 0.832 166 L CB 1.115 43.143 42.059 -0.052 0.000 1.124 166 L HN 0.744 nan 8.230 nan 0.000 0.454 167 T N -0.986 113.533 114.554 -0.058 0.000 2.901 167 T HA 0.378 4.728 4.350 0.000 0.000 0.293 167 T C 1.028 175.765 174.700 0.061 0.000 1.084 167 T CA -0.511 61.602 62.100 0.022 0.000 1.008 167 T CB 0.827 69.724 68.868 0.048 0.000 1.170 167 T HN 0.577 nan 8.240 nan 0.000 0.509 168 H N 0.220 119.350 119.070 0.099 0.000 2.352 168 H HA 0.034 4.590 4.556 0.000 0.000 0.299 168 H C 2.262 177.650 175.328 0.100 0.000 1.097 168 H CA 2.185 58.298 56.048 0.109 0.000 1.311 168 H CB 0.037 29.909 29.762 0.183 0.000 1.377 168 H HN 0.656 nan 8.280 nan 0.000 0.504 169 K N 0.359 120.912 120.400 0.255 0.000 2.009 169 K HA -0.241 4.079 4.320 0.000 0.000 0.210 169 K C 2.388 179.069 176.600 0.136 0.000 1.049 169 K CA 1.535 57.919 56.287 0.162 0.000 0.929 169 K CB 0.055 32.634 32.500 0.131 0.000 0.714 169 K HN 0.017 nan 8.250 nan 0.000 0.440 170 R N 1.101 121.682 120.500 0.135 0.000 2.083 170 R HA -0.072 4.269 4.340 0.000 0.000 0.237 170 R C 2.035 178.441 176.300 0.177 0.000 1.137 170 R CA 1.630 57.824 56.100 0.156 0.000 0.951 170 R CB -0.550 29.854 30.300 0.174 0.000 0.851 170 R HN 0.280 nan 8.270 nan 0.000 0.434 171 I N 0.026 120.679 120.570 0.137 0.000 2.127 171 I HA -0.273 3.897 4.170 0.000 0.000 0.241 171 I C 2.108 178.344 176.117 0.199 0.000 1.075 171 I CA 1.083 62.470 61.300 0.146 0.000 1.334 171 I CB -0.356 37.684 38.000 0.067 0.000 1.040 171 I HN 0.199 nan 8.210 nan 0.000 0.405 172 L N 1.022 122.335 121.223 0.150 0.000 2.083 172 L HA -0.221 4.119 4.340 0.000 0.000 0.209 172 L C 2.456 179.405 176.870 0.132 0.000 1.083 172 L CA 1.849 56.765 54.840 0.127 0.000 0.752 172 L CB -0.641 41.467 42.059 0.080 0.000 0.899 172 L HN 0.107 nan 8.230 nan 0.000 0.433 173 K N -1.340 119.146 120.400 0.143 0.000 2.026 173 K HA -0.266 4.054 4.320 0.000 0.000 0.208 173 K C 2.231 178.935 176.600 0.174 0.000 1.048 173 K CA 1.966 58.329 56.287 0.127 0.000 0.929 173 K CB -0.455 32.121 32.500 0.126 0.000 0.713 173 K HN 0.292 nan 8.250 nan 0.000 0.439 174 F N 1.662 121.683 119.950 0.118 0.000 2.095 174 F HA -0.226 4.301 4.527 0.000 0.000 0.298 174 F C 1.812 177.699 175.800 0.146 0.000 1.104 174 F CA 1.465 59.590 58.000 0.208 0.000 1.232 174 F CB -0.121 38.987 39.000 0.180 0.000 0.987 174 F HN -0.006 nan 8.300 nan 0.000 0.475 175 L N 0.141 121.494 121.223 0.216 0.000 1.989 175 L HA -0.282 4.058 4.340 0.000 0.000 0.211 175 L C 2.484 179.265 176.870 -0.149 0.000 1.071 175 L CA 1.963 56.778 54.840 -0.042 0.000 0.749 175 L CB -0.842 41.312 42.059 0.159 0.000 0.890 175 L HN 0.106 nan 8.230 nan 0.000 0.431 176 K N 0.756 121.136 120.400 -0.033 0.000 2.063 176 K HA -0.179 4.141 4.320 0.000 0.000 0.208 176 K C 1.929 178.419 176.600 -0.183 0.000 1.048 176 K CA 1.683 57.926 56.287 -0.072 0.000 0.928 176 K CB -0.415 32.068 32.500 -0.029 0.000 0.713 176 K HN 0.192 nan 8.250 nan 0.000 0.442 177 L N -0.972 120.113 121.223 -0.229 0.000 2.072 177 L HA -0.020 4.320 4.340 0.000 0.000 0.205 177 L C 1.692 178.203 176.870 -0.599 0.000 1.079 177 L CA 1.057 55.645 54.840 -0.421 0.000 0.752 177 L CB -0.167 41.584 42.059 -0.513 0.000 0.906 177 L HN 0.127 nan 8.230 nan 0.000 0.436 178 F N -0.818 118.860 119.950 -0.453 0.000 2.727 178 F HA 0.240 4.767 4.527 0.000 0.000 0.302 178 F C 0.794 176.349 175.800 -0.408 0.000 1.097 178 F CA -0.145 57.603 58.000 -0.420 0.000 1.330 178 F CB 0.378 39.077 39.000 -0.502 0.000 1.084 178 F HN -0.148 nan 8.300 nan 0.000 0.578 179 I N 0.640 120.967 120.570 -0.405 0.000 2.321 179 I HA 0.151 4.322 4.170 0.000 0.000 0.291 179 I C 0.300 176.265 176.117 -0.253 0.000 0.998 179 I CA -0.645 60.420 61.300 -0.392 0.000 1.227 179 I CB 1.094 38.722 38.000 -0.620 0.000 1.368 179 I HN -0.092 nan 8.210 nan 0.000 0.466 180 T N 4.013 118.473 114.554 -0.157 0.000 2.939 180 T HA -0.080 4.271 4.350 0.000 0.000 0.319 180 T C 1.174 175.772 174.700 -0.170 0.000 1.082 180 T CA -0.086 61.944 62.100 -0.118 0.000 1.133 180 T CB 1.106 69.945 68.868 -0.047 0.000 1.019 180 T HN 0.714 nan 8.240 nan 0.000 0.548 181 E N 0.276 120.376 120.200 -0.167 0.000 2.072 181 E HA -0.069 4.281 4.350 0.000 0.000 0.190 181 E C 0.738 177.110 176.600 -0.380 0.000 0.982 181 E CA 0.974 57.182 56.400 -0.319 0.000 0.803 181 E CB 0.016 29.485 29.700 -0.385 0.000 0.755 181 E HN 0.662 nan 8.360 nan 0.000 0.453 182 F N 0.470 120.379 119.950 -0.068 0.000 2.653 182 F HA 0.254 4.781 4.527 0.000 0.000 0.304 182 F C -1.812 173.957 175.800 -0.052 0.000 1.092 182 F CA -1.232 56.734 58.000 -0.056 0.000 1.279 182 F CB 0.558 39.533 39.000 -0.043 0.000 1.044 182 F HN -0.018 nan 8.300 nan 0.000 0.564 183 P HA 0.169 nan 4.420 nan 0.000 0.262 183 P C -0.552 176.725 177.300 -0.037 0.000 1.620 183 P CA -0.121 63.002 63.100 0.038 0.000 1.089 183 P CB 0.503 32.209 31.700 0.011 0.000 1.601 184 K N 3.993 124.380 120.400 -0.022 0.000 2.265 184 K HA 0.441 4.761 4.320 0.000 0.000 0.267 184 K C -2.481 174.031 176.600 -0.146 0.000 0.994 184 K CA -2.188 54.020 56.287 -0.132 0.000 0.860 184 K CB 0.893 33.277 32.500 -0.193 0.000 1.099 184 K HN 0.128 nan 8.250 nan 0.000 0.448 185 P HA 0.029 nan 4.420 nan 0.000 0.268 185 P C -0.200 176.879 177.300 -0.368 0.000 1.204 185 P CA -0.006 62.856 63.100 -0.397 0.000 0.768 185 P CB 0.776 31.908 31.700 -0.947 0.000 0.842 186 E N 1.364 121.463 120.200 -0.169 0.000 2.130 186 E HA -0.234 4.116 4.350 0.000 0.000 0.196 186 E C 1.453 178.036 176.600 -0.028 0.000 0.998 186 E CA 1.385 57.754 56.400 -0.052 0.000 0.806 186 E CB -0.576 29.145 29.700 0.034 0.000 0.738 186 E HN 0.645 nan 8.360 nan 0.000 0.459 187 F N -0.279 119.701 119.950 0.051 0.000 2.333 187 F HA -0.073 4.454 4.527 0.000 0.000 0.300 187 F C 1.868 177.686 175.800 0.030 0.000 1.083 187 F CA 0.653 58.676 58.000 0.038 0.000 1.395 187 F CB -0.409 38.612 39.000 0.035 0.000 1.056 187 F HN -0.085 nan 8.300 nan 0.000 0.529 188 M N 0.511 120.002 119.600 -0.181 0.000 2.279 188 M HA -0.103 4.377 4.480 0.000 0.000 0.264 188 M C 1.728 178.036 176.300 0.013 0.000 1.062 188 M CA 1.134 56.401 55.300 -0.053 0.000 1.099 188 M CB -1.367 31.127 32.600 -0.177 0.000 1.394 188 M HN 0.239 nan 8.290 nan 0.000 0.426 189 S N -0.146 115.558 115.700 0.006 0.000 2.605 189 S HA 0.123 4.593 4.470 0.000 0.000 0.217 189 S C 0.501 175.136 174.600 0.058 0.000 0.958 189 S CA 0.027 58.244 58.200 0.029 0.000 0.919 189 S CB 0.189 63.402 63.200 0.022 0.000 0.780 189 S HN 0.377 nan 8.310 nan 0.000 0.507 190 K N 2.267 122.720 120.400 0.088 0.000 2.110 190 K HA 0.392 4.712 4.320 0.000 0.000 0.263 190 K C 0.317 176.970 176.600 0.088 0.000 0.975 190 K CA -0.385 55.958 56.287 0.093 0.000 0.895 190 K CB 1.210 33.780 32.500 0.117 0.000 1.060 190 K HN 0.240 nan 8.250 nan 0.000 0.448 191 S N 1.502 117.248 115.700 0.077 0.000 2.614 191 S HA 0.154 4.624 4.470 0.000 0.000 0.265 191 S C 1.419 176.043 174.600 0.040 0.000 1.303 191 S CA -0.677 57.564 58.200 0.067 0.000 1.000 191 S CB 0.448 63.702 63.200 0.091 0.000 0.935 191 S HN 0.582 nan 8.310 nan 0.000 0.551 192 L N 0.251 121.489 121.223 0.024 0.000 2.042 192 L HA -0.148 4.192 4.340 0.000 0.000 0.210 192 L C 2.934 179.776 176.870 -0.045 0.000 1.076 192 L CA 2.104 56.955 54.840 0.017 0.000 0.749 192 L CB -0.817 41.271 42.059 0.049 0.000 0.893 192 L HN 0.891 nan 8.230 nan 0.000 0.432 193 E N 1.056 121.183 120.200 -0.121 0.000 2.033 193 E HA -0.287 4.063 4.350 0.000 0.000 0.199 193 E C 1.967 178.522 176.600 -0.075 0.000 1.011 193 E CA 2.212 58.507 56.400 -0.175 0.000 0.815 193 E CB -0.113 29.475 29.700 -0.187 0.000 0.755 193 E HN 0.630 nan 8.360 nan 0.000 0.451 194 E N 0.053 120.246 120.200 -0.011 0.000 2.152 194 E HA -0.129 4.221 4.350 0.000 0.000 0.192 194 E C 2.266 178.872 176.600 0.010 0.000 0.983 194 E CA 0.944 57.350 56.400 0.010 0.000 0.818 194 E CB -0.344 29.378 29.700 0.037 0.000 0.758 194 E HN 0.349 nan 8.360 nan 0.000 0.467 195 L N 0.508 121.739 121.223 0.013 0.000 2.395 195 L HA -0.018 4.322 4.340 0.000 0.000 0.218 195 L C 0.522 177.391 176.870 -0.002 0.000 1.130 195 L CA 0.376 55.219 54.840 0.006 0.000 0.826 195 L CB -0.471 41.593 42.059 0.010 0.000 0.941 195 L HN 0.107 nan 8.230 nan 0.000 0.451 196 Q N 0.623 120.423 119.800 -0.000 0.000 2.452 196 Q HA -0.187 4.153 4.340 0.000 0.000 0.318 196 Q C -0.526 175.522 176.000 0.080 0.000 1.386 196 Q CA 0.490 56.308 55.803 0.025 0.000 0.872 196 Q CB -1.730 27.017 28.738 0.015 0.000 1.151 196 Q HN 0.487 nan 8.270 nan 0.000 0.417 197 I N 0.323 120.955 120.570 0.104 0.000 2.339 197 I HA 0.697 4.868 4.170 0.000 0.000 0.290 197 I C 0.973 177.202 176.117 0.186 0.000 0.994 197 I CA 0.111 61.465 61.300 0.090 0.000 1.191 197 I CB 1.632 39.648 38.000 0.025 0.000 1.343 197 I HN 0.431 nan 8.210 nan 0.000 0.458 198 G N 3.838 112.678 108.800 0.067 0.000 2.354 198 G HA2 -0.019 3.941 3.960 0.000 0.000 0.582 198 G HA3 -0.019 3.941 3.960 0.000 0.000 0.582 198 G C -0.977 173.707 174.900 -0.360 0.000 1.316 198 G CA -0.991 44.001 45.100 -0.180 0.000 0.995 198 G HN 0.442 nan 8.290 nan 0.000 0.573 199 T N 0.479 114.642 114.554 -0.652 0.000 2.797 199 T HA 0.614 4.964 4.350 0.000 0.000 0.279 199 T C -0.429 173.796 174.700 -0.791 0.000 0.991 199 T CA -0.008 61.802 62.100 -0.484 0.000 0.979 199 T CB 1.280 70.004 68.868 -0.240 0.000 0.943 199 T HN 0.499 nan 8.240 nan 0.000 0.444 200 Y N 0.851 121.141 120.300 -0.017 0.000 2.707 200 Y HA 0.621 5.171 4.550 0.000 0.000 0.249 200 Y C 0.690 176.582 175.900 -0.014 0.000 1.166 200 Y CA -0.706 57.383 58.100 -0.017 0.000 1.184 200 Y CB 0.751 39.199 38.460 -0.019 0.000 1.240 200 Y HN 0.764 nan 8.280 nan 0.000 0.547 201 A N -0.254 122.594 122.820 0.046 0.000 2.572 201 A HA 0.565 4.885 4.320 0.000 0.000 0.295 201 A C -0.220 177.355 177.584 -0.015 0.000 1.072 201 A CA -0.954 51.100 52.037 0.028 0.000 0.691 201 A CB 0.500 19.525 19.000 0.042 0.000 1.291 201 A HN 0.471 nan 8.150 nan 0.000 0.404 202 N N -0.194 118.493 118.700 -0.021 0.000 2.725 202 N HA -0.141 4.599 4.740 0.000 0.000 0.251 202 N C -0.329 175.118 175.510 -0.104 0.000 1.031 202 N CA 0.532 53.551 53.050 -0.052 0.000 0.720 202 N CB -1.131 37.340 38.487 -0.027 0.000 0.930 202 N HN 0.532 nan 8.380 nan 0.000 0.543 203 I N 0.698 121.211 120.570 -0.095 0.000 2.517 203 I HA 0.186 4.356 4.170 0.000 0.000 0.285 203 I C 1.227 177.243 176.117 -0.168 0.000 1.106 203 I CA -0.417 60.813 61.300 -0.117 0.000 1.402 203 I CB -0.238 37.712 38.000 -0.083 0.000 1.399 203 I HN 0.294 nan 8.210 nan 0.000 0.535 204 A N 8.959 131.641 122.820 -0.230 0.000 2.396 204 A HA 0.599 4.919 4.320 0.000 0.000 0.279 204 A C 0.158 177.629 177.584 -0.188 0.000 1.165 204 A CA -0.157 51.698 52.037 -0.303 0.000 0.824 204 A CB 0.143 18.895 19.000 -0.413 0.000 1.100 204 A HN 0.785 nan 8.150 nan 0.000 0.516 205 M N 2.181 121.682 119.600 -0.166 0.000 2.667 205 M HA 0.616 5.096 4.480 0.000 0.000 0.286 205 M C -0.415 175.804 176.300 -0.134 0.000 1.270 205 M CA -0.880 54.346 55.300 -0.123 0.000 0.826 205 M CB 2.397 34.946 32.600 -0.085 0.000 1.743 205 M HN 0.605 nan 8.290 nan 0.000 0.460 206 V N -1.674 118.168 119.914 -0.121 0.000 3.155 206 V HA 0.739 4.859 4.120 0.000 0.000 0.313 206 V C -0.820 175.210 176.094 -0.106 0.000 1.162 206 V CA -1.057 61.161 62.300 -0.136 0.000 1.048 206 V CB 2.091 33.803 31.823 -0.185 0.000 1.092 206 V HN 0.895 nan 8.190 nan 0.000 0.447 207 R N -0.076 120.356 120.500 -0.113 0.000 2.700 207 R HA 0.496 4.836 4.340 0.000 0.000 0.253 207 R C 1.157 177.394 176.300 -0.105 0.000 1.091 207 R CA -0.143 55.903 56.100 -0.090 0.000 1.104 207 R CB 0.947 31.201 30.300 -0.076 0.000 1.202 207 R HN 0.852 nan 8.270 nan 0.000 0.532 208 T N 0.768 115.274 114.554 -0.080 0.000 2.699 208 T HA -0.176 4.174 4.350 0.000 0.000 0.268 208 T C 1.603 176.242 174.700 -0.102 0.000 1.036 208 T CA 2.403 64.454 62.100 -0.081 0.000 1.147 208 T CB -0.225 68.612 68.868 -0.051 0.000 0.862 208 T HN 0.794 nan 8.240 nan 0.000 0.446 209 T N -0.657 113.840 114.554 -0.095 0.000 3.086 209 T HA 0.120 4.470 4.350 0.000 0.000 0.250 209 T C 0.780 175.403 174.700 -0.130 0.000 1.074 209 T CA -0.147 61.897 62.100 -0.095 0.000 0.988 209 T CB -0.343 68.485 68.868 -0.066 0.000 0.988 209 T HN 0.127 nan 8.240 nan 0.000 0.530 210 T N 5.208 119.663 114.554 -0.165 0.000 2.831 210 T HA 0.213 4.563 4.350 0.000 0.000 0.291 210 T C -2.464 172.065 174.700 -0.284 0.000 0.981 210 T CA -0.660 61.307 62.100 -0.221 0.000 1.174 210 T CB 0.472 69.201 68.868 -0.231 0.000 0.929 210 T HN 0.238 nan 8.240 nan 0.000 0.532 211 P HA 0.071 nan 4.420 nan 0.000 0.267 211 P C 1.117 178.145 177.300 -0.452 0.000 1.200 211 P CA -0.287 62.578 63.100 -0.392 0.000 0.772 211 P CB 0.486 31.825 31.700 -0.601 0.000 0.855 212 V N 2.588 122.322 119.914 -0.301 0.000 2.324 212 V HA -0.293 3.827 4.120 0.000 0.000 0.250 212 V C 2.087 178.066 176.094 -0.191 0.000 1.060 212 V CA 2.359 64.525 62.300 -0.224 0.000 1.042 212 V CB -1.695 30.081 31.823 -0.078 0.000 0.650 212 V HN 0.669 nan 8.190 nan 0.000 0.450 213 Y N -0.439 119.711 120.300 -0.250 0.000 2.274 213 Y HA -0.118 4.432 4.550 0.000 0.000 0.290 213 Y C 2.198 177.977 175.900 -0.202 0.000 1.145 213 Y CA 1.384 59.263 58.100 -0.368 0.000 1.203 213 Y CB -1.231 36.618 38.460 -1.018 0.000 0.984 213 Y HN 0.051 nan 8.280 nan 0.000 0.533 214 V N 1.450 120.915 119.914 -0.748 0.000 2.307 214 V HA -0.268 3.852 4.120 0.000 0.000 0.245 214 V C 2.925 178.853 176.094 -0.276 0.000 1.045 214 V CA 1.772 63.798 62.300 -0.455 0.000 1.024 214 V CB -1.464 30.043 31.823 -0.528 0.000 0.651 214 V HN 0.629 nan 8.190 nan 0.000 0.449 215 A N 0.021 122.665 122.820 -0.293 0.000 1.908 215 A HA -0.189 4.131 4.320 0.000 0.000 0.218 215 A C 2.232 179.690 177.584 -0.211 0.000 1.181 215 A CA 1.946 53.817 52.037 -0.276 0.000 0.627 215 A CB -0.597 18.275 19.000 -0.214 0.000 0.818 215 A HN 0.504 nan 8.150 nan 0.000 0.445 216 L N -0.891 120.321 121.223 -0.019 0.000 2.017 216 L HA -0.163 4.177 4.340 0.000 0.000 0.208 216 L C 2.871 179.628 176.870 -0.187 0.000 1.073 216 L CA 1.323 56.209 54.840 0.078 0.000 0.745 216 L CB -1.121 40.989 42.059 0.086 0.000 0.894 216 L HN 0.510 nan 8.230 nan 0.000 0.432 217 G N 0.305 108.887 108.800 -0.363 0.000 2.442 217 G HA2 -0.223 3.737 3.960 0.000 0.000 0.219 217 G HA3 -0.223 3.737 3.960 0.000 0.000 0.219 217 G C 1.596 176.332 174.900 -0.272 0.000 1.141 217 G CA 0.676 45.421 45.100 -0.592 0.000 0.763 217 G HN 0.282 nan 8.290 nan 0.000 0.554 218 I N -0.377 120.089 120.570 -0.174 0.000 2.179 218 I HA -0.110 4.060 4.170 0.000 0.000 0.242 218 I C 2.497 178.612 176.117 -0.004 0.000 1.088 218 I CA 0.910 62.173 61.300 -0.061 0.000 1.357 218 I CB -0.318 37.593 38.000 -0.149 0.000 1.051 218 I HN 0.131 nan 8.210 nan 0.000 0.409 219 F N 0.172 120.107 119.950 -0.025 0.000 2.120 219 F HA -0.264 4.263 4.527 0.000 0.000 0.300 219 F C 2.522 178.284 175.800 -0.064 0.000 1.095 219 F CA 1.148 59.130 58.000 -0.030 0.000 1.249 219 F CB -0.497 38.469 39.000 -0.058 0.000 0.995 219 F HN -0.154 nan 8.300 nan 0.000 0.480 220 V N -0.328 119.614 119.914 0.046 0.000 2.358 220 V HA -0.321 3.800 4.120 0.000 0.000 0.246 220 V C 2.200 178.256 176.094 -0.063 0.000 1.047 220 V CA 2.156 64.430 62.300 -0.044 0.000 1.035 220 V CB -0.622 31.101 31.823 -0.166 0.000 0.658 220 V HN 0.368 nan 8.190 nan 0.000 0.452 221 Q N -1.117 118.594 119.800 -0.148 0.000 2.083 221 Q HA -0.162 4.178 4.340 0.000 0.000 0.198 221 Q C 2.122 177.935 176.000 -0.311 0.000 0.969 221 Q CA 1.367 57.006 55.803 -0.274 0.000 0.838 221 Q CB 0.032 28.496 28.738 -0.457 0.000 0.900 221 Q HN 0.723 nan 8.270 nan 0.000 0.436 222 H N -0.250 118.832 119.070 0.019 0.000 2.592 222 H HA 0.234 4.790 4.556 0.000 0.000 0.265 222 H C -0.010 175.354 175.328 0.061 0.000 0.955 222 H CA 0.375 56.441 56.048 0.030 0.000 1.175 222 H CB 0.447 30.213 29.762 0.007 0.000 1.433 222 H HN 0.206 nan 8.280 nan 0.000 0.537 223 R N 0.512 121.111 120.500 0.165 0.000 3.205 223 R HA -0.111 4.229 4.340 0.000 0.000 0.249 223 R C -1.072 175.327 176.300 0.165 0.000 0.937 223 R CA 0.112 56.299 56.100 0.145 0.000 0.641 223 R CB -1.814 28.552 30.300 0.112 0.000 1.114 223 R HN -0.010 nan 8.270 nan 0.000 0.451 224 V N 0.332 120.369 119.914 0.206 0.000 2.789 224 V HA 0.227 4.347 4.120 0.000 0.000 0.311 224 V C 1.201 177.414 176.094 0.198 0.000 1.073 224 V CA 0.256 62.668 62.300 0.188 0.000 0.921 224 V CB 2.171 34.096 31.823 0.171 0.000 1.009 224 V HN 0.480 nan 8.190 nan 0.000 0.426 225 S N 2.989 118.743 115.700 0.090 0.000 2.496 225 S HA 0.468 4.938 4.470 0.000 0.000 0.224 225 S C 0.446 175.082 174.600 0.061 0.000 0.996 225 S CA 0.513 58.671 58.200 -0.070 0.000 0.927 225 S CB 0.275 63.316 63.200 -0.264 0.000 0.774 225 S HN 1.468 nan 8.310 nan 0.000 0.524 226 A N 0.354 123.317 122.820 0.239 0.000 2.604 226 A HA 0.705 5.025 4.320 0.000 0.000 0.295 226 A C -1.606 176.103 177.584 0.209 0.000 1.067 226 A CA -0.917 51.293 52.037 0.288 0.000 0.683 226 A CB 0.908 19.999 19.000 0.151 0.000 1.281 226 A HN 0.347 nan 8.150 nan 0.000 0.407 227 L N 1.583 122.897 121.223 0.152 0.000 2.325 227 L HA 0.460 4.800 4.340 0.000 0.000 0.281 227 L C -2.556 174.338 176.870 0.040 0.000 1.004 227 L CA -2.047 52.795 54.840 0.003 0.000 0.823 227 L CB 2.030 43.990 42.059 -0.164 0.000 1.236 227 L HN 0.377 nan 8.230 nan 0.000 0.415 228 P HA 0.039 nan 4.420 nan 0.000 0.268 228 P C -0.686 176.613 177.300 -0.001 0.000 1.205 228 P CA -0.136 62.976 63.100 0.019 0.000 0.771 228 P CB 0.818 32.518 31.700 0.000 0.000 0.858 229 V N 4.543 124.466 119.914 0.015 0.000 2.370 229 V HA 0.349 4.469 4.120 0.000 0.000 0.279 229 V C 0.534 176.624 176.094 -0.006 0.000 1.029 229 V CA -0.453 61.839 62.300 -0.013 0.000 0.870 229 V CB 1.243 33.057 31.823 -0.015 0.000 0.984 229 V HN 0.394 nan 8.190 nan 0.000 0.451 230 V N 1.588 121.488 119.914 -0.022 0.000 2.864 230 V HA 0.818 4.938 4.120 0.000 0.000 0.314 230 V C -0.327 175.758 176.094 -0.016 0.000 1.073 230 V CA -0.866 61.427 62.300 -0.012 0.000 0.956 230 V CB 2.043 33.858 31.823 -0.014 0.000 1.023 230 V HN 0.803 nan 8.190 nan 0.000 0.435 231 D N 1.569 121.966 120.400 -0.005 0.000 2.478 231 D HA 0.151 4.791 4.640 0.000 0.000 0.269 231 D C 1.127 177.421 176.300 -0.010 0.000 1.232 231 D CA 0.105 54.101 54.000 -0.007 0.000 1.059 231 D CB 0.354 41.156 40.800 0.003 0.000 1.104 231 D HN 0.802 nan 8.370 nan 0.000 0.566 232 E N -0.246 119.948 120.200 -0.010 0.000 2.267 232 E HA -0.250 4.100 4.350 0.000 0.000 0.197 232 E C 0.912 177.507 176.600 -0.009 0.000 0.998 232 E CA 0.989 57.382 56.400 -0.012 0.000 0.830 232 E CB -0.387 29.306 29.700 -0.011 0.000 0.751 232 E HN 0.435 nan 8.360 nan 0.000 0.491 233 K N 0.003 120.400 120.400 -0.004 0.000 2.387 233 K HA 0.153 4.473 4.320 0.000 0.000 0.198 233 K C 0.808 177.411 176.600 0.005 0.000 1.022 233 K CA 0.365 56.651 56.287 -0.002 0.000 1.128 233 K CB 0.708 33.207 32.500 -0.002 0.000 0.853 233 K HN 0.313 nan 8.250 nan 0.000 0.523 234 G N 2.257 111.059 108.800 0.003 0.000 2.148 234 G HA2 -0.319 3.641 3.960 0.000 0.000 0.254 234 G HA3 -0.319 3.641 3.960 0.000 0.000 0.254 234 G C -0.229 174.682 174.900 0.018 0.000 0.981 234 G CA -0.027 45.076 45.100 0.006 0.000 0.670 234 G HN 0.288 nan 8.290 nan 0.000 0.528 235 R N -0.395 120.119 120.500 0.023 0.000 2.357 235 R HA 0.498 4.838 4.340 0.000 0.000 0.296 235 R C 0.406 176.723 176.300 0.028 0.000 1.052 235 R CA -0.513 55.608 56.100 0.036 0.000 0.988 235 R CB 1.996 32.323 30.300 0.045 0.000 1.025 235 R HN 0.156 nan 8.270 nan 0.000 0.469 236 V N 5.119 125.051 119.914 0.031 0.000 2.521 236 V HA 0.012 4.133 4.120 0.000 0.000 0.286 236 V C 0.921 177.041 176.094 0.044 0.000 1.034 236 V CA 0.409 62.728 62.300 0.032 0.000 1.045 236 V CB 1.175 33.015 31.823 0.028 0.000 0.974 236 V HN 0.749 nan 8.190 nan 0.000 0.480 237 V N 2.192 122.138 119.914 0.053 0.000 3.539 237 V HA 0.556 4.676 4.120 0.000 0.000 0.262 237 V C 0.453 176.624 176.094 0.128 0.000 1.381 237 V CA 0.410 62.754 62.300 0.073 0.000 1.060 237 V CB 0.636 32.487 31.823 0.047 0.000 0.842 237 V HN 0.763 nan 8.190 nan 0.000 0.445 238 D N -0.947 119.522 120.400 0.115 0.000 2.768 238 D HA 0.597 5.237 4.640 0.000 0.000 0.327 238 D C -1.812 174.569 176.300 0.135 0.000 1.302 238 D CA -0.317 53.772 54.000 0.147 0.000 0.897 238 D CB 3.029 43.838 40.800 0.015 0.000 1.420 238 D HN 0.172 nan 8.370 nan 0.000 0.494 239 I N 1.264 121.915 120.570 0.135 0.000 2.571 239 I HA 0.366 4.536 4.170 0.000 0.000 0.289 239 I C -1.921 174.303 176.117 0.178 0.000 1.115 239 I CA -0.508 60.883 61.300 0.152 0.000 1.045 239 I CB 1.717 39.828 38.000 0.185 0.000 1.238 239 I HN 0.319 nan 8.210 nan 0.000 0.424 240 Y N 6.951 127.277 120.300 0.044 0.000 2.491 240 Y HA 0.558 5.108 4.550 0.000 0.000 0.334 240 Y C 0.130 176.164 175.900 0.225 0.000 0.969 240 Y CA -0.269 57.880 58.100 0.083 0.000 1.241 240 Y CB 1.025 39.507 38.460 0.036 0.000 1.105 240 Y HN 0.658 nan 8.280 nan 0.000 0.503 241 S N 3.985 119.660 115.700 -0.041 0.000 2.632 241 S HA 0.203 4.673 4.470 0.000 0.000 0.271 241 S C 1.183 175.600 174.600 -0.305 0.000 1.260 241 S CA -0.567 57.611 58.200 -0.038 0.000 1.010 241 S CB 1.160 64.379 63.200 0.031 0.000 0.965 241 S HN 0.911 nan 8.310 nan 0.000 0.534 242 K N 1.419 121.552 120.400 -0.445 0.000 2.113 242 K HA -0.137 4.183 4.320 0.000 0.000 0.208 242 K C 1.619 178.011 176.600 -0.346 0.000 1.047 242 K CA 1.588 57.454 56.287 -0.701 0.000 0.928 242 K CB -0.377 31.700 32.500 -0.706 0.000 0.716 242 K HN 0.708 nan 8.250 nan 0.000 0.446 243 F N 2.822 122.583 119.950 -0.315 0.000 2.202 243 F HA -0.218 4.309 4.527 0.000 0.000 0.301 243 F C 1.410 177.100 175.800 -0.182 0.000 1.082 243 F CA 1.525 59.401 58.000 -0.207 0.000 1.313 243 F CB -0.091 38.824 39.000 -0.142 0.000 1.024 243 F HN 0.036 nan 8.300 nan 0.000 0.495 244 D N -0.233 119.941 120.400 -0.376 0.000 2.348 244 D HA -0.084 4.556 4.640 0.000 0.000 0.216 244 D C 2.432 178.532 176.300 -0.333 0.000 0.970 244 D CA 0.936 54.696 54.000 -0.399 0.000 0.889 244 D CB -0.040 40.588 40.800 -0.286 0.000 0.912 244 D HN 0.289 nan 8.370 nan 0.000 0.524 245 V N 1.382 121.092 119.914 -0.340 0.000 2.488 245 V HA -0.182 3.938 4.120 0.000 0.000 0.246 245 V C 2.353 178.456 176.094 0.015 0.000 1.046 245 V CA 0.865 63.106 62.300 -0.098 0.000 1.053 245 V CB -0.407 31.363 31.823 -0.087 0.000 0.679 245 V HN 0.153 nan 8.190 nan 0.000 0.458 246 I N 0.390 120.857 120.570 -0.172 0.000 2.700 246 I HA -0.179 3.991 4.170 0.000 0.000 0.261 246 I C 2.094 178.055 176.117 -0.260 0.000 1.219 246 I CA 1.413 62.516 61.300 -0.329 0.000 1.463 246 I CB -1.373 36.392 38.000 -0.391 0.000 1.092 246 I HN 0.300 nan 8.210 nan 0.000 0.452 247 N N 1.821 120.385 118.700 -0.227 0.000 2.132 247 N HA -0.225 4.515 4.740 0.000 0.000 0.191 247 N C 1.727 177.189 175.510 -0.080 0.000 1.015 247 N CA 1.666 54.626 53.050 -0.149 0.000 0.864 247 N CB -0.055 38.352 38.487 -0.134 0.000 1.006 247 N HN 0.304 nan 8.380 nan 0.000 0.430 248 L N 1.367 122.599 121.223 0.014 0.000 2.187 248 L HA -0.068 4.272 4.340 0.000 0.000 0.213 248 L C 2.553 179.511 176.870 0.148 0.000 1.100 248 L CA 1.378 56.292 54.840 0.123 0.000 0.765 248 L CB -1.411 40.834 42.059 0.310 0.000 0.904 248 L HN 0.194 nan 8.230 nan 0.000 0.437 249 A N -0.879 121.994 122.820 0.087 0.000 2.121 249 A HA 0.012 4.332 4.320 0.000 0.000 0.218 249 A C 2.465 180.082 177.584 0.055 0.000 1.154 249 A CA 1.246 53.306 52.037 0.037 0.000 0.679 249 A CB -0.529 18.294 19.000 -0.295 0.000 0.795 249 A HN 0.356 nan 8.150 nan 0.000 0.458 250 A N 0.581 123.434 122.820 0.055 0.000 1.968 250 A HA 0.000 4.321 4.320 0.000 0.000 0.217 250 A C 1.182 178.758 177.584 -0.014 0.000 1.169 250 A CA 0.816 52.952 52.037 0.164 0.000 0.638 250 A CB -0.436 18.630 19.000 0.111 0.000 0.812 250 A HN 0.760 nan 8.150 nan 0.000 0.446 251 E N -0.247 119.867 120.200 -0.143 0.000 2.373 251 E HA 0.141 4.491 4.350 0.000 0.000 0.267 251 E C -0.051 176.319 176.600 -0.385 0.000 1.032 251 E CA -0.604 55.667 56.400 -0.215 0.000 0.889 251 E CB 0.653 30.241 29.700 -0.187 0.000 0.984 251 E HN -0.001 nan 8.360 nan 0.000 0.425 252 K N 1.876 122.094 120.400 -0.303 0.000 2.418 252 K HA -0.039 4.281 4.320 0.000 0.000 0.195 252 K C 1.559 177.988 176.600 -0.284 0.000 1.035 252 K CA 0.878 56.970 56.287 -0.324 0.000 1.003 252 K CB 0.046 32.412 32.500 -0.223 0.000 0.793 252 K HN 0.677 nan 8.250 nan 0.000 0.494 253 T N -1.792 112.622 114.554 -0.233 0.000 3.033 253 T HA -0.035 4.315 4.350 0.000 0.000 0.248 253 T C 0.652 175.373 174.700 0.035 0.000 1.040 253 T CA 0.579 62.630 62.100 -0.083 0.000 1.133 253 T CB -0.055 68.795 68.868 -0.029 0.000 0.895 253 T HN 0.297 nan 8.240 nan 0.000 0.465 254 Y N 0.645 120.948 120.300 0.005 0.000 4.776 254 Y HA -0.333 4.217 4.550 0.000 0.000 0.268 254 Y C 1.337 177.315 175.900 0.129 0.000 0.987 254 Y CA 1.140 59.257 58.100 0.027 0.000 1.944 254 Y CB -1.981 36.416 38.460 -0.105 0.000 1.281 254 Y HN 0.418 nan 8.280 nan 0.000 0.480 255 N N 0.571 119.420 118.700 0.248 0.000 2.550 255 N HA -0.059 4.681 4.740 0.000 0.000 0.186 255 N C 0.335 175.945 175.510 0.167 0.000 1.110 255 N CA 0.321 53.499 53.050 0.213 0.000 0.912 255 N CB -0.120 38.450 38.487 0.139 0.000 0.968 255 N HN 0.395 nan 8.380 nan 0.000 0.448 256 N N 1.120 119.902 118.700 0.137 0.000 2.802 256 N HA 0.107 4.847 4.740 0.000 0.000 0.288 256 N C 0.030 175.605 175.510 0.107 0.000 1.268 256 N CA 0.069 53.178 53.050 0.097 0.000 1.035 256 N CB 0.333 38.848 38.487 0.047 0.000 1.353 256 N HN 0.297 nan 8.380 nan 0.000 0.522 257 L N -0.587 120.728 121.223 0.154 0.000 2.628 257 L HA 0.157 4.497 4.340 0.000 0.000 0.229 257 L C 0.814 177.783 176.870 0.165 0.000 1.137 257 L CA 0.252 55.170 54.840 0.130 0.000 0.909 257 L CB 0.231 42.366 42.059 0.126 0.000 1.137 257 L HN 0.009 nan 8.230 nan 0.000 0.470 258 D N 0.145 120.650 120.400 0.176 0.000 2.360 258 D HA 0.033 4.673 4.640 0.000 0.000 0.210 258 D C 0.938 177.293 176.300 0.092 0.000 1.047 258 D CA 0.368 54.497 54.000 0.215 0.000 0.854 258 D CB 0.664 41.583 40.800 0.197 0.000 0.936 258 D HN 0.176 nan 8.370 nan 0.000 0.514 259 V N 0.626 120.566 119.914 0.043 0.000 3.096 259 V HA 0.208 4.328 4.120 0.000 0.000 0.306 259 V C 0.826 176.878 176.094 -0.069 0.000 1.088 259 V CA -1.089 61.207 62.300 -0.007 0.000 1.129 259 V CB 0.932 32.751 31.823 -0.007 0.000 1.014 259 V HN 0.100 nan 8.190 nan 0.000 0.486 260 S N 2.349 117.998 115.700 -0.085 0.000 2.584 260 S HA 0.205 4.675 4.470 0.000 0.000 0.270 260 S C 0.916 175.393 174.600 -0.205 0.000 1.346 260 S CA 0.050 58.164 58.200 -0.142 0.000 1.018 260 S CB 1.264 64.398 63.200 -0.110 0.000 0.899 260 S HN 0.915 nan 8.310 nan 0.000 0.542 261 V N 2.531 122.260 119.914 -0.308 0.000 2.392 261 V HA -0.181 3.939 4.120 0.000 0.000 0.249 261 V C 2.738 178.662 176.094 -0.284 0.000 1.059 261 V CA 2.564 64.580 62.300 -0.474 0.000 1.051 261 V CB -1.507 29.956 31.823 -0.601 0.000 0.658 261 V HN 1.075 nan 8.190 nan 0.000 0.455 262 T N -0.702 113.743 114.554 -0.182 0.000 2.708 262 T HA -0.265 4.085 4.350 0.000 0.000 0.266 262 T C 1.961 176.615 174.700 -0.078 0.000 1.037 262 T CA 1.921 63.953 62.100 -0.113 0.000 1.146 262 T CB -0.199 68.620 68.868 -0.083 0.000 0.865 262 T HN 0.439 nan 8.240 nan 0.000 0.435 263 K N 0.975 121.335 120.400 -0.068 0.000 2.057 263 K HA 0.005 4.325 4.320 0.000 0.000 0.207 263 K C 2.442 179.041 176.600 -0.001 0.000 1.049 263 K CA 1.138 57.410 56.287 -0.025 0.000 0.931 263 K CB -0.313 32.175 32.500 -0.021 0.000 0.714 263 K HN 0.274 nan 8.250 nan 0.000 0.440 264 A N 0.737 123.533 122.820 -0.041 0.000 1.972 264 A HA -0.096 4.224 4.320 0.000 0.000 0.219 264 A C 1.881 179.506 177.584 0.069 0.000 1.169 264 A CA 1.170 53.207 52.037 -0.001 0.000 0.635 264 A CB -0.422 18.554 19.000 -0.041 0.000 0.810 264 A HN 0.331 nan 8.150 nan 0.000 0.446 265 L N -0.635 120.605 121.223 0.027 0.000 2.599 265 L HA -0.059 4.281 4.340 0.000 0.000 0.230 265 L C 2.358 179.220 176.870 -0.013 0.000 1.141 265 L CA 0.198 55.047 54.840 0.014 0.000 0.877 265 L CB -0.273 41.750 42.059 -0.059 0.000 1.009 265 L HN 0.474 nan 8.230 nan 0.000 0.447 266 Q N -0.703 119.113 119.800 0.028 0.000 2.170 266 Q HA -0.221 4.119 4.340 0.000 0.000 0.203 266 Q C 1.640 177.652 176.000 0.019 0.000 0.976 266 Q CA 1.359 57.175 55.803 0.021 0.000 0.858 266 Q CB -0.099 28.663 28.738 0.041 0.000 0.907 266 Q HN 0.553 nan 8.270 nan 0.000 0.433 267 H N 0.050 119.107 119.070 -0.022 0.000 2.524 267 H HA 0.028 4.585 4.556 0.000 0.000 0.282 267 H C 0.415 175.719 175.328 -0.039 0.000 1.016 267 H CA 0.430 56.463 56.048 -0.025 0.000 1.270 267 H CB 0.082 29.830 29.762 -0.023 0.000 1.394 267 H HN -0.031 nan 8.280 nan 0.000 0.568 268 R N 1.497 122.026 120.500 0.048 0.000 2.540 268 R HA -0.020 4.320 4.340 0.000 0.000 0.317 268 R C -0.294 176.019 176.300 0.021 0.000 1.233 268 R CA 0.018 56.125 56.100 0.012 0.000 1.003 268 R CB -0.253 30.029 30.300 -0.030 0.000 1.034 268 R HN 0.073 nan 8.270 nan 0.000 0.483 269 S N 3.000 118.690 115.700 -0.017 0.000 2.549 269 S HA 0.164 4.634 4.470 0.000 0.000 0.283 269 S C -0.468 174.096 174.600 -0.061 0.000 1.320 269 S CA 0.039 58.206 58.200 -0.054 0.000 1.058 269 S CB 0.249 63.374 63.200 -0.125 0.000 0.882 269 S HN 0.821 nan 8.310 nan 0.000 0.498 270 H N 1.072 120.217 119.070 0.124 0.000 2.894 270 H HA 0.011 4.567 4.556 0.000 0.000 0.223 270 H C -1.895 173.584 175.328 0.252 0.000 1.519 270 H CA -0.036 56.109 56.048 0.162 0.000 1.140 270 H CB -0.990 28.870 29.762 0.164 0.000 1.482 270 H HN 0.677 nan 8.280 nan 0.000 0.502 271 Y N 0.326 120.791 120.300 0.275 0.000 2.638 271 Y HA 0.570 5.120 4.550 0.000 0.000 0.339 271 Y C -1.317 174.754 175.900 0.284 0.000 1.084 271 Y CA -1.142 57.086 58.100 0.213 0.000 1.068 271 Y CB 1.690 40.228 38.460 0.131 0.000 1.294 271 Y HN 0.430 nan 8.280 nan 0.000 0.480 272 F N 3.716 123.234 119.950 -0.720 0.000 2.460 272 F HA 0.365 4.892 4.527 0.000 0.000 0.341 272 F C 0.283 175.861 175.800 -0.371 0.000 1.130 272 F CA -0.503 57.246 58.000 -0.417 0.000 0.962 272 F CB 0.721 39.505 39.000 -0.361 0.000 1.171 272 F HN 0.516 nan 8.300 nan 0.000 0.436 273 E N 2.836 122.788 120.200 -0.413 0.000 3.638 273 E HA 0.247 4.597 4.350 0.000 0.000 0.289 273 E C 0.494 176.666 176.600 -0.714 0.000 1.464 273 E CA 0.047 56.233 56.400 -0.357 0.000 1.396 273 E CB 0.256 29.824 29.700 -0.221 0.000 1.303 273 E HN 0.782 nan 8.360 nan 0.000 0.785 274 G N -0.184 108.342 108.800 -0.457 0.000 2.631 274 G HA2 0.172 4.132 3.960 0.000 0.000 0.271 274 G HA3 0.172 4.132 3.960 0.000 0.000 0.271 274 G C -0.147 174.377 174.900 -0.628 0.000 1.302 274 G CA -0.104 44.739 45.100 -0.429 0.000 1.002 274 G HN 0.279 nan 8.290 nan 0.000 0.519 275 V N -0.458 119.306 119.914 -0.250 0.000 2.715 275 V HA 0.394 4.514 4.120 0.000 0.000 0.299 275 V C 0.253 176.272 176.094 -0.125 0.000 1.054 275 V CA -0.577 61.664 62.300 -0.098 0.000 1.077 275 V CB 0.493 32.376 31.823 0.100 0.000 0.972 275 V HN 0.451 nan 8.190 nan 0.000 0.484 276 L N 7.238 128.404 121.223 -0.096 0.000 2.315 276 L HA 0.458 4.798 4.340 0.000 0.000 0.283 276 L C 0.461 177.280 176.870 -0.085 0.000 1.089 276 L CA 0.295 55.078 54.840 -0.095 0.000 0.833 276 L CB 0.376 42.390 42.059 -0.074 0.000 1.170 276 L HN 0.738 nan 8.230 nan 0.000 0.442 277 K N 2.542 122.867 120.400 -0.124 0.000 2.346 277 K HA 0.834 5.154 4.320 0.000 0.000 0.238 277 K C -0.975 175.491 176.600 -0.223 0.000 1.039 277 K CA -0.694 55.496 56.287 -0.162 0.000 0.861 277 K CB 2.231 34.613 32.500 -0.197 0.000 1.278 277 K HN 0.741 nan 8.250 nan 0.000 0.460 278 C N -1.614 117.522 119.300 -0.272 0.000 3.318 278 C HA 0.610 5.070 4.460 0.000 0.000 0.322 278 C C -1.297 173.462 174.990 -0.385 0.000 1.398 278 C CA -1.184 57.643 59.018 -0.319 0.000 1.339 278 C CB -0.183 27.485 27.740 -0.120 0.000 1.668 278 C HN 0.787 nan 8.230 nan 0.000 0.462 279 Y N 0.505 120.812 120.300 0.013 0.000 2.419 279 Y HA 0.509 5.059 4.550 0.000 0.000 0.328 279 Y C 1.496 177.377 175.900 -0.031 0.000 1.162 279 Y CA -0.890 57.215 58.100 0.007 0.000 1.174 279 Y CB 0.941 39.423 38.460 0.036 0.000 1.228 279 Y HN 0.649 nan 8.280 nan 0.000 0.473 280 L N 1.157 122.403 121.223 0.037 0.000 2.187 280 L HA -0.231 4.109 4.340 0.000 0.000 0.213 280 L C 1.323 178.015 176.870 -0.297 0.000 1.100 280 L CA 1.319 56.028 54.840 -0.219 0.000 0.765 280 L CB -0.261 41.496 42.059 -0.503 0.000 0.904 280 L HN 0.767 nan 8.230 nan 0.000 0.437 281 H N -0.876 118.244 119.070 0.085 0.000 2.549 281 H HA 0.242 4.798 4.556 0.000 0.000 0.279 281 H C 0.175 175.540 175.328 0.062 0.000 1.018 281 H CA -0.134 55.941 56.048 0.045 0.000 1.175 281 H CB 0.168 29.934 29.762 0.008 0.000 1.485 281 H HN 0.436 nan 8.280 nan 0.000 0.543 282 E N 1.762 122.058 120.200 0.160 0.000 2.373 282 E HA 0.094 4.444 4.350 0.000 0.000 0.263 282 E C 0.510 177.161 176.600 0.085 0.000 1.073 282 E CA -0.234 56.242 56.400 0.126 0.000 0.894 282 E CB 1.133 30.907 29.700 0.123 0.000 1.008 282 E HN 0.209 nan 8.360 nan 0.000 0.420 283 T N -0.662 113.935 114.554 0.072 0.000 2.860 283 T HA 0.065 4.416 4.350 0.000 0.000 0.299 283 T C 1.263 175.995 174.700 0.054 0.000 1.045 283 T CA -0.656 61.480 62.100 0.061 0.000 1.071 283 T CB 0.689 69.586 68.868 0.048 0.000 0.985 283 T HN 0.451 nan 8.240 nan 0.000 0.537 284 L N 0.321 121.584 121.223 0.067 0.000 2.042 284 L HA -0.121 4.219 4.340 0.000 0.000 0.210 284 L C 2.918 179.814 176.870 0.043 0.000 1.076 284 L CA 2.116 56.995 54.840 0.066 0.000 0.749 284 L CB -0.519 41.615 42.059 0.125 0.000 0.893 284 L HN 1.008 nan 8.230 nan 0.000 0.432 285 E N -0.226 119.995 120.200 0.036 0.000 2.038 285 E HA -0.285 4.065 4.350 0.000 0.000 0.195 285 E C 2.091 178.692 176.600 0.002 0.000 1.000 285 E CA 1.510 57.915 56.400 0.008 0.000 0.803 285 E CB -0.099 29.588 29.700 -0.022 0.000 0.750 285 E HN 0.560 nan 8.360 nan 0.000 0.448 286 A N 0.462 123.288 122.820 0.010 0.000 1.908 286 A HA -0.192 4.129 4.320 0.000 0.000 0.218 286 A C 2.132 179.718 177.584 0.003 0.000 1.181 286 A CA 1.621 53.664 52.037 0.010 0.000 0.627 286 A CB -0.593 18.424 19.000 0.027 0.000 0.818 286 A HN 0.339 nan 8.150 nan 0.000 0.445 287 I N -0.434 120.140 120.570 0.007 0.000 2.286 287 I HA -0.191 3.979 4.170 0.000 0.000 0.245 287 I C 2.274 178.383 176.117 -0.014 0.000 1.104 287 I CA 1.012 62.309 61.300 -0.005 0.000 1.397 287 I CB -0.219 37.780 38.000 -0.001 0.000 1.072 287 I HN 0.297 nan 8.210 nan 0.000 0.417 288 I N 0.657 121.222 120.570 -0.008 0.000 2.163 288 I HA -0.332 3.838 4.170 0.000 0.000 0.243 288 I C 2.165 178.275 176.117 -0.011 0.000 1.085 288 I CA 1.313 62.607 61.300 -0.010 0.000 1.347 288 I CB -0.550 37.451 38.000 0.001 0.000 1.044 288 I HN 0.304 nan 8.210 nan 0.000 0.408 289 N N 0.692 119.384 118.700 -0.014 0.000 2.069 289 N HA -0.224 4.516 4.740 0.000 0.000 0.191 289 N C 1.878 177.375 175.510 -0.022 0.000 1.031 289 N CA 1.293 54.330 53.050 -0.021 0.000 0.852 289 N CB -0.502 37.971 38.487 -0.025 0.000 1.018 289 N HN 0.310 nan 8.380 nan 0.000 0.423 290 R N 0.208 120.695 120.500 -0.022 0.000 2.083 290 R HA -0.057 4.283 4.340 0.000 0.000 0.237 290 R C 1.796 178.078 176.300 -0.029 0.000 1.137 290 R CA 0.966 57.049 56.100 -0.028 0.000 0.951 290 R CB -0.278 30.002 30.300 -0.033 0.000 0.851 290 R HN 0.054 nan 8.270 nan 0.000 0.434 291 L N 0.325 121.531 121.223 -0.028 0.000 2.046 291 L HA -0.143 4.197 4.340 0.000 0.000 0.208 291 L C 2.334 179.195 176.870 -0.015 0.000 1.077 291 L CA 1.387 56.211 54.840 -0.027 0.000 0.747 291 L CB -0.787 41.251 42.059 -0.035 0.000 0.896 291 L HN 0.102 nan 8.230 nan 0.000 0.432 292 V N -0.528 119.380 119.914 -0.010 0.000 2.358 292 V HA -0.237 3.883 4.120 0.000 0.000 0.246 292 V C 2.421 178.510 176.094 -0.009 0.000 1.047 292 V CA 1.414 63.713 62.300 -0.001 0.000 1.035 292 V CB -0.455 31.367 31.823 -0.001 0.000 0.658 292 V HN 0.473 nan 8.190 nan 0.000 0.452 293 E N 0.689 120.878 120.200 -0.019 0.000 2.051 293 E HA -0.199 4.151 4.350 0.000 0.000 0.192 293 E C 2.268 178.853 176.600 -0.024 0.000 0.991 293 E CA 1.444 57.830 56.400 -0.023 0.000 0.799 293 E CB -0.327 29.357 29.700 -0.028 0.000 0.748 293 E HN 0.585 nan 8.360 nan 0.000 0.449 294 A N 0.839 123.644 122.820 -0.025 0.000 2.066 294 A HA -0.140 4.180 4.320 0.000 0.000 0.218 294 A C 0.572 178.146 177.584 -0.018 0.000 1.157 294 A CA 0.658 52.679 52.037 -0.027 0.000 0.670 294 A CB -0.239 18.743 19.000 -0.031 0.000 0.804 294 A HN 0.295 nan 8.150 nan 0.000 0.453 295 E N -1.536 118.658 120.200 -0.009 0.000 2.416 295 E HA -0.142 4.208 4.350 0.000 0.000 0.249 295 E C -0.614 175.987 176.600 0.002 0.000 1.124 295 E CA 0.491 56.891 56.400 -0.001 0.000 0.732 295 E CB -2.132 27.564 29.700 -0.008 0.000 1.286 295 E HN 0.310 nan 8.360 nan 0.000 0.394 296 V N -0.241 119.680 119.914 0.011 0.000 2.864 296 V HA 0.244 4.364 4.120 0.000 0.000 0.314 296 V C 0.821 176.945 176.094 0.048 0.000 1.073 296 V CA -0.244 62.073 62.300 0.028 0.000 0.956 296 V CB 1.900 33.735 31.823 0.021 0.000 1.023 296 V HN 0.385 nan 8.190 nan 0.000 0.435 297 H N 3.893 122.946 119.070 -0.028 0.000 2.512 297 H HA 0.264 4.820 4.556 0.000 0.000 0.279 297 H C 0.806 176.114 175.328 -0.034 0.000 0.999 297 H CA 0.866 56.894 56.048 -0.033 0.000 1.283 297 H CB 0.230 29.958 29.762 -0.056 0.000 1.421 297 H HN 0.487 nan 8.280 nan 0.000 0.554 298 R N 0.220 120.703 120.500 -0.029 0.000 2.764 298 R HA 0.295 4.635 4.340 0.000 0.000 0.270 298 R C -1.964 174.313 176.300 -0.038 0.000 1.014 298 R CA -0.855 55.201 56.100 -0.073 0.000 0.904 298 R CB 0.587 30.863 30.300 -0.039 0.000 1.236 298 R HN 0.166 nan 8.270 nan 0.000 0.466 299 L N 1.083 122.272 121.223 -0.056 0.000 2.334 299 L HA 0.578 4.918 4.340 0.000 0.000 0.273 299 L C -0.094 176.745 176.870 -0.052 0.000 1.013 299 L CA -1.560 53.249 54.840 -0.052 0.000 0.816 299 L CB 2.150 44.170 42.059 -0.065 0.000 1.278 299 L HN 0.272 nan 8.230 nan 0.000 0.431 300 V N 2.802 122.688 119.914 -0.047 0.000 2.432 300 V HA 0.173 4.294 4.120 0.000 0.000 0.271 300 V C 0.242 176.303 176.094 -0.055 0.000 1.046 300 V CA -0.619 61.655 62.300 -0.043 0.000 0.945 300 V CB 1.445 33.255 31.823 -0.022 0.000 0.992 300 V HN 0.400 nan 8.190 nan 0.000 0.471 301 V N 6.192 126.086 119.914 -0.032 0.000 2.488 301 V HA 0.398 4.518 4.120 0.000 0.000 0.277 301 V C 0.162 176.273 176.094 0.028 0.000 1.046 301 V CA -0.096 62.211 62.300 0.012 0.000 0.986 301 V CB 1.285 33.184 31.823 0.127 0.000 0.989 301 V HN 0.592 nan 8.190 nan 0.000 0.475 302 V N 3.942 123.865 119.914 0.016 0.000 3.007 302 V HA 0.462 4.582 4.120 0.000 0.000 0.311 302 V C -0.530 175.654 176.094 0.151 0.000 1.120 302 V CA -0.745 61.583 62.300 0.047 0.000 0.980 302 V CB 2.539 34.350 31.823 -0.020 0.000 1.033 302 V HN 1.076 nan 8.190 nan 0.000 0.429 303 D N 2.068 122.561 120.400 0.155 0.000 2.478 303 D HA 0.151 4.791 4.640 0.000 0.000 0.274 303 D C 0.847 177.250 176.300 0.171 0.000 1.234 303 D CA -0.319 53.784 54.000 0.171 0.000 1.069 303 D CB 0.572 41.447 40.800 0.125 0.000 1.113 303 D HN 0.429 nan 8.370 nan 0.000 0.571 304 E N -1.418 118.772 120.200 -0.015 0.000 2.233 304 E HA -0.196 4.154 4.350 0.000 0.000 0.199 304 E C 0.966 177.388 176.600 -0.297 0.000 1.004 304 E CA 1.412 57.666 56.400 -0.243 0.000 0.819 304 E CB -0.163 29.233 29.700 -0.507 0.000 0.738 304 E HN 0.425 nan 8.360 nan 0.000 0.478 305 H N -0.916 118.211 119.070 0.095 0.000 2.592 305 H HA 0.154 4.710 4.556 0.000 0.000 0.279 305 H C -0.125 175.243 175.328 0.067 0.000 1.089 305 H CA 0.309 56.399 56.048 0.069 0.000 1.150 305 H CB 0.751 30.541 29.762 0.046 0.000 1.575 305 H HN 0.036 nan 8.280 nan 0.000 0.547 306 D N -0.088 120.402 120.400 0.150 0.000 2.911 306 D HA -0.146 4.495 4.640 0.000 0.000 0.199 306 D C 0.112 176.465 176.300 0.087 0.000 1.041 306 D CA 0.439 54.499 54.000 0.100 0.000 1.013 306 D CB -1.485 39.362 40.800 0.080 0.000 1.093 306 D HN 0.117 nan 8.370 nan 0.000 0.431 307 V N 1.345 121.326 119.914 0.112 0.000 2.529 307 V HA 0.098 4.218 4.120 0.000 0.000 0.292 307 V C 1.191 177.327 176.094 0.069 0.000 1.028 307 V CA -0.246 62.105 62.300 0.084 0.000 1.074 307 V CB 1.431 33.312 31.823 0.096 0.000 0.958 307 V HN 0.155 nan 8.190 nan 0.000 0.481 308 V N 6.774 126.715 119.914 0.045 0.000 2.585 308 V HA 0.237 4.357 4.120 0.000 0.000 0.296 308 V C 0.983 177.107 176.094 0.049 0.000 1.035 308 V CA 0.251 62.572 62.300 0.035 0.000 1.084 308 V CB 0.814 32.644 31.823 0.011 0.000 0.953 308 V HN 0.905 nan 8.190 nan 0.000 0.483 309 K N 4.854 125.298 120.400 0.072 0.000 2.399 309 K HA 0.441 4.761 4.320 0.000 0.000 0.196 309 K C 0.585 177.280 176.600 0.159 0.000 1.117 309 K CA 0.842 57.201 56.287 0.120 0.000 0.965 309 K CB 1.289 33.876 32.500 0.145 0.000 0.983 309 K HN 0.967 nan 8.250 nan 0.000 0.531 310 G N 0.650 109.488 108.800 0.065 0.000 2.341 310 G HA2 0.474 4.434 3.960 0.000 0.000 0.299 310 G HA3 0.474 4.434 3.960 0.000 0.000 0.299 310 G C -1.861 172.932 174.900 -0.178 0.000 1.274 310 G CA -0.759 44.261 45.100 -0.132 0.000 0.853 310 G HN -0.044 nan 8.290 nan 0.000 0.493 311 I N -0.236 120.141 120.570 -0.322 0.000 2.582 311 I HA 0.580 4.750 4.170 0.000 0.000 0.292 311 I C -0.685 175.282 176.117 -0.250 0.000 1.066 311 I CA -1.034 60.141 61.300 -0.210 0.000 1.053 311 I CB 2.369 40.285 38.000 -0.139 0.000 1.241 311 I HN 0.398 nan 8.210 nan 0.000 0.421 312 V N 6.110 125.935 119.914 -0.148 0.000 2.326 312 V HA 0.613 4.733 4.120 0.000 0.000 0.281 312 V C -0.339 175.678 176.094 -0.127 0.000 1.015 312 V CA 0.044 62.271 62.300 -0.123 0.000 0.823 312 V CB 1.438 33.227 31.823 -0.058 0.000 1.009 312 V HN 0.786 nan 8.190 nan 0.000 0.436 313 S N 5.115 120.722 115.700 -0.154 0.000 2.690 313 S HA 0.522 4.992 4.470 0.000 0.000 0.291 313 S C 1.058 175.483 174.600 -0.291 0.000 1.138 313 S CA -0.718 57.336 58.200 -0.242 0.000 1.013 313 S CB 1.668 64.752 63.200 -0.193 0.000 1.053 313 S HN 0.724 nan 8.310 nan 0.000 0.539 314 L N 2.475 123.393 121.223 -0.509 0.000 2.131 314 L HA -0.082 4.259 4.340 0.000 0.000 0.210 314 L C 2.612 179.371 176.870 -0.185 0.000 1.092 314 L CA 1.032 55.672 54.840 -0.333 0.000 0.759 314 L CB -0.710 41.142 42.059 -0.345 0.000 0.903 314 L HN 0.631 nan 8.230 nan 0.000 0.435 315 S N -0.286 115.220 115.700 -0.323 0.000 2.370 315 S HA -0.189 4.281 4.470 0.000 0.000 0.226 315 S C 1.528 176.099 174.600 -0.048 0.000 1.033 315 S CA 1.409 59.521 58.200 -0.147 0.000 1.011 315 S CB -0.252 62.858 63.200 -0.151 0.000 0.852 315 S HN 0.479 nan 8.310 nan 0.000 0.457 316 D N 1.212 121.560 120.400 -0.088 0.000 2.097 316 D HA -0.006 4.634 4.640 0.000 0.000 0.197 316 D C 1.944 178.207 176.300 -0.061 0.000 0.984 316 D CA 0.879 54.839 54.000 -0.067 0.000 0.826 316 D CB -0.322 40.430 40.800 -0.080 0.000 0.973 316 D HN 0.340 nan 8.370 nan 0.000 0.460 317 I N 0.508 121.036 120.570 -0.070 0.000 2.179 317 I HA -0.256 3.914 4.170 0.000 0.000 0.242 317 I C 2.232 178.306 176.117 -0.071 0.000 1.088 317 I CA 0.620 61.877 61.300 -0.072 0.000 1.357 317 I CB -0.038 37.921 38.000 -0.070 0.000 1.051 317 I HN -0.030 nan 8.210 nan 0.000 0.409 318 L N 0.176 121.386 121.223 -0.021 0.000 2.093 318 L HA -0.203 4.137 4.340 0.000 0.000 0.208 318 L C 2.516 179.360 176.870 -0.043 0.000 1.085 318 L CA 1.640 56.474 54.840 -0.011 0.000 0.755 318 L CB -1.002 41.095 42.059 0.063 0.000 0.904 318 L HN 0.302 nan 8.230 nan 0.000 0.435 319 Q N -0.853 118.927 119.800 -0.033 0.000 2.096 319 Q HA -0.225 4.116 4.340 0.000 0.000 0.204 319 Q C 2.193 178.147 176.000 -0.077 0.000 0.982 319 Q CA 1.885 57.657 55.803 -0.052 0.000 0.850 319 Q CB -0.032 28.685 28.738 -0.034 0.000 0.901 319 Q HN 0.508 nan 8.270 nan 0.000 0.422 320 A N 0.646 123.408 122.820 -0.097 0.000 1.902 320 A HA -0.140 4.180 4.320 0.000 0.000 0.217 320 A C 2.009 179.469 177.584 -0.206 0.000 1.181 320 A CA 1.166 53.111 52.037 -0.153 0.000 0.623 320 A CB -0.690 18.210 19.000 -0.168 0.000 0.818 320 A HN 0.461 nan 8.150 nan 0.000 0.443 321 L N -0.837 120.274 121.223 -0.187 0.000 2.275 321 L HA -0.080 4.260 4.340 0.000 0.000 0.215 321 L C 2.269 179.129 176.870 -0.017 0.000 1.119 321 L CA 0.573 55.303 54.840 -0.185 0.000 0.790 321 L CB -0.258 41.662 42.059 -0.233 0.000 0.919 321 L HN 0.297 nan 8.230 nan 0.000 0.443 322 V N -0.190 119.710 119.914 -0.023 0.000 3.052 322 V HA -0.036 4.084 4.120 0.000 0.000 0.254 322 V C 1.631 177.785 176.094 0.099 0.000 1.100 322 V CA 0.884 63.201 62.300 0.028 0.000 1.112 322 V CB 0.296 32.013 31.823 -0.177 0.000 0.738 322 V HN 0.347 nan 8.190 nan 0.000 0.469 323 L N 0.757 121.988 121.223 0.014 0.000 2.769 323 L HA 0.312 4.652 4.340 0.000 0.000 0.240 323 L C 0.534 177.388 176.870 -0.026 0.000 1.163 323 L CA 0.572 55.423 54.840 0.018 0.000 0.962 323 L CB -0.306 41.741 42.059 -0.020 0.000 1.258 323 L HN 0.500 nan 8.230 nan 0.000 0.513 324 T N -2.569 111.952 114.554 -0.055 0.000 0.543 324 T HA -0.148 4.202 4.350 0.000 0.000 0.774 324 T C 0.539 174.899 174.700 -0.568 0.000 0.992 324 T CA -0.368 61.605 62.100 -0.211 0.000 4.075 324 T CB -1.192 67.667 68.868 -0.015 0.000 2.302 324 T HN 0.518 nan 8.240 nan 0.000 0.398 325 G N 2.422 110.357 108.800 -1.442 0.000 2.134 325 G HA2 0.542 4.502 3.960 0.000 0.000 0.253 325 G HA3 0.542 4.502 3.960 0.000 0.000 0.253 325 G C 0.896 175.447 174.900 -0.581 0.000 0.960 325 G CA 0.526 44.802 45.100 -1.374 0.000 0.922 325 G HN 2.591 nan 8.290 nan 0.000 0.394 326 G N 0.000 108.617 108.800 -0.304 0.000 5.446 326 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 326 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 326 G CA 0.000 45.015 45.100 -0.142 0.000 0.502 326 G HN 0.000 nan 8.290 nan 0.000 0.925