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 2v9j_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 0.000 174.816 174.600 0.360 0.000 1.055 23 S CA 0.000 58.372 58.200 0.287 0.000 1.107 23 S CB 0.000 63.451 63.200 0.418 0.000 0.593 24 N N 2.205 121.038 118.700 0.221 0.000 2.452 24 N HA 0.476 5.211 4.740 -0.009 0.000 0.266 24 N C 0.559 176.161 175.510 0.153 0.000 1.209 24 N CA 0.865 54.015 53.050 0.167 0.000 0.929 24 N CB 0.840 39.394 38.487 0.112 0.000 1.063 24 N HN 0.340 nan 8.380 nan 0.000 0.472 25 S N 1.336 117.130 115.700 0.158 0.000 1.470 25 S HA -0.275 4.189 4.470 -0.009 0.000 0.246 25 S C 0.027 174.747 174.600 0.200 0.000 0.739 25 S CA 1.318 59.606 58.200 0.146 0.000 1.221 25 S CB -1.628 61.635 63.200 0.105 0.000 1.423 25 S HN 1.406 nan 8.310 nan 0.000 0.506 26 S N -0.902 114.938 115.700 0.233 0.000 3.282 26 S HA -0.128 4.336 4.470 -0.009 0.000 0.856 26 S C 0.663 175.418 174.600 0.258 0.000 1.110 26 S CA 0.791 59.180 58.200 0.315 0.000 1.106 26 S CB -1.002 62.489 63.200 0.485 0.000 0.770 26 S HN 1.546 nan 8.310 nan 0.000 0.262 27 V N 5.877 125.909 119.914 0.196 0.000 2.568 27 V HA -0.159 3.955 4.120 -0.009 0.000 0.253 27 V C 1.910 178.063 176.094 0.100 0.000 1.072 27 V CA 2.492 64.843 62.300 0.085 0.000 1.084 27 V CB -1.143 30.640 31.823 -0.066 0.000 0.676 27 V HN 0.835 nan 8.190 nan 0.000 0.469 28 Y N 0.276 120.705 120.300 0.215 0.000 2.184 28 Y HA -0.151 4.393 4.550 -0.010 0.000 0.290 28 Y C 2.884 178.974 175.900 0.316 0.000 1.129 28 Y CA 1.840 60.082 58.100 0.236 0.000 1.144 28 Y CB -0.916 37.675 38.460 0.218 0.000 0.995 28 Y HN 0.085 nan 8.280 nan 0.000 0.513 29 T N -0.781 114.043 114.554 0.449 0.000 2.746 29 T HA -0.163 4.182 4.350 -0.009 0.000 0.267 29 T C 1.903 176.781 174.700 0.296 0.000 1.039 29 T CA 2.071 64.402 62.100 0.386 0.000 1.142 29 T CB -0.427 68.628 68.868 0.311 0.000 0.866 29 T HN 0.373 nan 8.240 nan 0.000 0.444 30 T N 1.503 116.203 114.554 0.244 0.000 2.737 30 T HA -0.033 4.311 4.350 -0.009 0.000 0.265 30 T C 1.520 176.362 174.700 0.237 0.000 1.038 30 T CA 1.025 63.232 62.100 0.178 0.000 1.144 30 T CB -0.538 68.415 68.868 0.142 0.000 0.866 30 T HN 0.375 nan 8.240 nan 0.000 0.434 31 F N 1.624 121.678 119.950 0.173 0.000 2.091 31 F HA -0.159 4.364 4.527 -0.007 0.000 0.299 31 F C 2.296 178.296 175.800 0.334 0.000 1.103 31 F CA 1.534 59.681 58.000 0.245 0.000 1.228 31 F CB -0.358 38.736 39.000 0.158 0.000 0.984 31 F HN 0.063 nan 8.300 nan 0.000 0.477 32 M N -0.222 119.704 119.600 0.545 0.000 2.213 32 M HA -0.212 4.263 4.480 -0.009 0.000 0.263 32 M C 1.948 178.433 176.300 0.308 0.000 1.062 32 M CA 1.637 57.210 55.300 0.455 0.000 1.105 32 M CB -0.327 32.578 32.600 0.510 0.000 1.385 32 M HN 0.042 nan 8.290 nan 0.000 0.417 33 K N -0.311 120.219 120.400 0.217 0.000 2.366 33 K HA -0.028 4.287 4.320 -0.009 0.000 0.198 33 K C 1.586 178.194 176.600 0.013 0.000 1.044 33 K CA 1.382 57.711 56.287 0.070 0.000 0.973 33 K CB 0.007 32.468 32.500 -0.065 0.000 0.767 33 K HN 0.331 nan 8.250 nan 0.000 0.475 34 S N -0.708 114.984 115.700 -0.013 0.000 2.578 34 S HA 0.119 4.584 4.470 -0.009 0.000 0.231 34 S C -0.210 174.175 174.600 -0.360 0.000 0.994 34 S CA -0.618 57.488 58.200 -0.156 0.000 0.956 34 S CB -0.017 63.080 63.200 -0.172 0.000 0.870 34 S HN 0.144 nan 8.310 nan 0.000 0.494 35 H N 1.178 120.149 119.070 -0.164 0.000 2.572 35 H HA 0.575 5.126 4.556 -0.008 0.000 0.359 35 H C -0.126 175.165 175.328 -0.061 0.000 1.134 35 H CA -0.734 55.220 56.048 -0.157 0.000 1.187 35 H CB 1.127 30.741 29.762 -0.246 0.000 1.597 35 H HN 0.111 nan 8.280 nan 0.000 0.524 36 R N 1.261 121.794 120.500 0.054 0.000 2.531 36 R HA 0.116 4.451 4.340 -0.009 0.000 0.273 36 R C 0.444 176.764 176.300 0.033 0.000 1.070 36 R CA -0.386 55.745 56.100 0.051 0.000 1.112 36 R CB 0.812 31.149 30.300 0.063 0.000 1.049 36 R HN 0.736 nan 8.270 nan 0.000 0.508 37 C N 1.084 120.401 119.300 0.029 0.000 2.403 37 C HA -0.189 4.266 4.460 -0.009 0.000 0.277 37 C C 2.406 177.372 174.990 -0.040 0.000 1.248 37 C CA 0.714 59.724 59.018 -0.013 0.000 1.762 37 C CB -1.120 26.635 27.740 0.025 0.000 2.014 37 C HN 0.880 nan 8.230 nan 0.000 0.486 38 Y N 2.411 122.658 120.300 -0.089 0.000 2.139 38 Y HA -0.270 4.276 4.550 -0.008 0.000 0.282 38 Y C 1.966 177.775 175.900 -0.153 0.000 1.179 38 Y CA 2.189 60.228 58.100 -0.101 0.000 1.161 38 Y CB -0.441 37.979 38.460 -0.067 0.000 0.970 38 Y HN 0.357 nan 8.280 nan 0.000 0.511 39 D N 0.038 120.344 120.400 -0.156 0.000 2.309 39 D HA -0.120 4.515 4.640 -0.009 0.000 0.212 39 D C 1.821 177.815 176.300 -0.511 0.000 0.968 39 D CA 1.085 54.933 54.000 -0.254 0.000 0.882 39 D CB -0.071 40.710 40.800 -0.031 0.000 0.918 39 D HN 0.454 nan 8.370 nan 0.000 0.503 40 L N 0.190 121.034 121.223 -0.632 0.000 2.554 40 L HA 0.203 4.538 4.340 -0.009 0.000 0.225 40 L C 0.972 177.534 176.870 -0.514 0.000 1.104 40 L CA 0.076 54.489 54.840 -0.711 0.000 0.866 40 L CB 0.063 41.737 42.059 -0.642 0.000 1.047 40 L HN -0.088 nan 8.230 nan 0.000 0.468 41 I N 3.216 123.426 120.570 -0.600 0.000 2.618 41 I HA 0.049 4.214 4.170 -0.009 0.000 0.284 41 I C -1.577 174.180 176.117 -0.600 0.000 1.146 41 I CA -1.341 59.464 61.300 -0.826 0.000 1.425 41 I CB 0.385 37.994 38.000 -0.652 0.000 1.383 41 I HN -0.083 nan 8.210 nan 0.000 0.562 42 P HA 0.120 nan 4.420 nan 0.000 0.274 42 P C 0.537 177.704 177.300 -0.223 0.000 1.246 42 P CA -0.340 62.593 63.100 -0.278 0.000 0.795 42 P CB 0.614 32.209 31.700 -0.175 0.000 1.006 43 T N -0.960 113.517 114.554 -0.128 0.000 2.803 43 T HA -0.059 4.286 4.350 -0.009 0.000 0.269 43 T C 0.967 175.628 174.700 -0.066 0.000 1.052 43 T CA 1.624 63.670 62.100 -0.089 0.000 1.136 43 T CB -0.227 68.616 68.868 -0.042 0.000 0.864 43 T HN 0.601 nan 8.240 nan 0.000 0.467 44 S N 0.619 116.286 115.700 -0.054 0.000 2.614 44 S HA 0.579 5.044 4.470 -0.009 0.000 0.275 44 S C -0.900 173.695 174.600 -0.008 0.000 1.161 44 S CA -0.684 57.502 58.200 -0.024 0.000 0.969 44 S CB 1.471 64.666 63.200 -0.008 0.000 1.059 44 S HN 0.355 nan 8.310 nan 0.000 0.482 45 S N 3.291 119.001 115.700 0.017 0.000 2.579 45 S HA 0.738 5.203 4.470 -0.009 0.000 0.272 45 S C -1.254 173.378 174.600 0.053 0.000 1.141 45 S CA -1.101 57.138 58.200 0.065 0.000 0.843 45 S CB 1.367 64.666 63.200 0.166 0.000 1.122 45 S HN 0.967 nan 8.310 nan 0.000 0.468 46 K N 0.406 120.834 120.400 0.046 0.000 2.156 46 K HA 0.843 5.157 4.320 -0.009 0.000 0.250 46 K C -1.402 175.198 176.600 -0.000 0.000 0.955 46 K CA -0.981 55.316 56.287 0.017 0.000 0.855 46 K CB 1.406 33.908 32.500 0.004 0.000 1.101 46 K HN 0.525 nan 8.250 nan 0.000 0.434 47 L N 1.464 122.670 121.223 -0.027 0.000 2.464 47 L HA 0.384 4.719 4.340 -0.009 0.000 0.266 47 L C -1.726 175.084 176.870 -0.100 0.000 0.965 47 L CA -0.652 54.148 54.840 -0.067 0.000 0.833 47 L CB 2.453 44.481 42.059 -0.052 0.000 1.296 47 L HN 0.589 nan 8.230 nan 0.000 0.405 48 V N 5.393 125.205 119.914 -0.170 0.000 2.398 48 V HA 0.593 4.708 4.120 -0.009 0.000 0.286 48 V C -0.438 175.426 176.094 -0.385 0.000 1.026 48 V CA -0.587 61.552 62.300 -0.269 0.000 0.868 48 V CB 1.701 33.317 31.823 -0.345 0.000 0.982 48 V HN 0.529 nan 8.190 nan 0.000 0.443 49 V N 5.566 125.306 119.914 -0.290 0.000 2.495 49 V HA 0.532 4.646 4.120 -0.009 0.000 0.298 49 V C -0.563 175.455 176.094 -0.127 0.000 1.031 49 V CA -0.555 61.641 62.300 -0.173 0.000 0.871 49 V CB 1.757 33.618 31.823 0.063 0.000 0.988 49 V HN 0.677 nan 8.190 nan 0.000 0.432 50 F N 2.467 122.495 119.950 0.130 0.000 2.427 50 F HA 0.358 4.880 4.527 -0.009 0.000 0.346 50 F C 0.625 176.533 175.800 0.180 0.000 1.120 50 F CA -0.714 57.350 58.000 0.107 0.000 1.033 50 F CB 1.391 40.421 39.000 0.051 0.000 1.126 50 F HN 0.483 nan 8.300 nan 0.000 0.462 51 D N 2.160 122.784 120.400 0.373 0.000 2.424 51 D HA -0.045 4.590 4.640 -0.009 0.000 0.244 51 D C 1.294 177.737 176.300 0.237 0.000 1.134 51 D CA 0.167 54.365 54.000 0.330 0.000 0.881 51 D CB 1.639 42.596 40.800 0.263 0.000 1.191 51 D HN 0.748 nan 8.370 nan 0.000 0.445 52 T N -0.216 114.454 114.554 0.193 0.000 3.025 52 T HA -0.160 4.185 4.350 -0.009 0.000 0.270 52 T C 1.603 176.356 174.700 0.088 0.000 1.126 52 T CA 1.164 63.343 62.100 0.132 0.000 1.105 52 T CB -0.229 68.697 68.868 0.096 0.000 0.884 52 T HN 0.305 nan 8.240 nan 0.000 0.522 53 S N 0.263 116.014 115.700 0.084 0.000 2.603 53 S HA 0.277 4.742 4.470 -0.009 0.000 0.220 53 S C 0.683 175.309 174.600 0.043 0.000 0.967 53 S CA -0.598 57.637 58.200 0.059 0.000 0.920 53 S CB -0.599 62.636 63.200 0.058 0.000 0.773 53 S HN 0.549 nan 8.310 nan 0.000 0.529 54 L N 2.122 123.363 121.223 0.031 0.000 2.397 54 L HA 0.223 4.558 4.340 -0.009 0.000 0.271 54 L C 0.300 177.138 176.870 -0.055 0.000 1.148 54 L CA -0.242 54.582 54.840 -0.027 0.000 0.825 54 L CB 0.929 42.931 42.059 -0.095 0.000 1.117 54 L HN 0.366 nan 8.230 nan 0.000 0.456 55 Q N 2.250 122.018 119.800 -0.052 0.000 2.255 55 Q HA -0.028 4.307 4.340 -0.009 0.000 0.280 55 Q C 1.190 177.129 176.000 -0.102 0.000 1.068 55 Q CA -0.239 55.542 55.803 -0.036 0.000 0.911 55 Q CB 1.406 30.134 28.738 -0.016 0.000 1.157 55 Q HN 0.627 nan 8.270 nan 0.000 0.380 56 V N 4.215 124.100 119.914 -0.049 0.000 2.313 56 V HA -0.380 3.735 4.120 -0.009 0.000 0.253 56 V C 2.222 178.300 176.094 -0.027 0.000 1.070 56 V CA 2.337 64.586 62.300 -0.086 0.000 1.057 56 V CB -0.379 31.500 31.823 0.093 0.000 0.653 56 V HN 0.777 nan 8.190 nan 0.000 0.450 57 K N -0.413 120.024 120.400 0.060 0.000 2.026 57 K HA -0.215 4.100 4.320 -0.009 0.000 0.208 57 K C 2.223 178.888 176.600 0.107 0.000 1.048 57 K CA 1.697 58.074 56.287 0.151 0.000 0.929 57 K CB -0.098 32.450 32.500 0.080 0.000 0.713 57 K HN 0.474 nan 8.250 nan 0.000 0.439 58 K N -0.078 120.308 120.400 -0.023 0.000 2.097 58 K HA -0.072 4.243 4.320 -0.009 0.000 0.205 58 K C 2.096 178.613 176.600 -0.139 0.000 1.050 58 K CA 1.126 57.387 56.287 -0.043 0.000 0.938 58 K CB -0.103 32.351 32.500 -0.076 0.000 0.718 58 K HN 0.132 nan 8.250 nan 0.000 0.442 59 A N 0.941 123.496 122.820 -0.443 0.000 1.902 59 A HA -0.127 4.188 4.320 -0.009 0.000 0.217 59 A C 1.928 179.158 177.584 -0.592 0.000 1.181 59 A CA 1.280 52.708 52.037 -1.015 0.000 0.623 59 A CB -0.739 17.425 19.000 -1.392 0.000 0.818 59 A HN 0.246 nan 8.150 nan 0.000 0.443 60 F N -2.365 117.511 119.950 -0.123 0.000 2.367 60 F HA 0.023 4.545 4.527 -0.009 0.000 0.298 60 F C 1.919 177.656 175.800 -0.104 0.000 1.094 60 F CA 0.695 58.613 58.000 -0.136 0.000 1.409 60 F CB -0.281 38.602 39.000 -0.194 0.000 1.064 60 F HN 0.297 nan 8.300 nan 0.000 0.528 61 F N 0.831 120.793 119.950 0.020 0.000 2.293 61 F HA -0.096 4.426 4.527 -0.008 0.000 0.300 61 F C 2.272 178.070 175.800 -0.002 0.000 1.086 61 F CA 0.939 58.931 58.000 -0.014 0.000 1.375 61 F CB -0.348 38.648 39.000 -0.007 0.000 1.045 61 F HN -0.079 nan 8.300 nan 0.000 0.516 62 A N 0.220 123.117 122.820 0.127 0.000 1.929 62 A HA -0.061 4.254 4.320 -0.009 0.000 0.216 62 A C 2.247 179.887 177.584 0.092 0.000 1.176 62 A CA 1.260 53.387 52.037 0.150 0.000 0.628 62 A CB -0.928 18.277 19.000 0.342 0.000 0.816 62 A HN 0.425 nan 8.150 nan 0.000 0.444 63 L N -0.398 120.893 121.223 0.113 0.000 1.989 63 L HA -0.209 4.126 4.340 -0.009 0.000 0.211 63 L C 2.566 179.384 176.870 -0.086 0.000 1.071 63 L CA 1.571 56.430 54.840 0.032 0.000 0.749 63 L CB -0.960 41.129 42.059 0.050 0.000 0.890 63 L HN 0.252 nan 8.230 nan 0.000 0.431 64 V N -0.183 119.614 119.914 -0.196 0.000 2.255 64 V HA -0.319 3.795 4.120 -0.009 0.000 0.247 64 V C 2.612 178.551 176.094 -0.258 0.000 1.051 64 V CA 2.534 64.666 62.300 -0.280 0.000 1.018 64 V CB -1.137 30.428 31.823 -0.431 0.000 0.641 64 V HN 0.533 nan 8.190 nan 0.000 0.445 65 T N 0.275 114.634 114.554 -0.326 0.000 2.699 65 T HA -0.213 4.132 4.350 -0.009 0.000 0.268 65 T C 1.635 176.272 174.700 -0.105 0.000 1.036 65 T CA 1.802 63.762 62.100 -0.233 0.000 1.147 65 T CB -0.377 68.386 68.868 -0.175 0.000 0.862 65 T HN 0.464 nan 8.240 nan 0.000 0.446 66 N N 0.548 119.206 118.700 -0.070 0.000 2.422 66 N HA 0.128 4.863 4.740 -0.009 0.000 0.181 66 N C 1.134 176.629 175.510 -0.026 0.000 1.080 66 N CA 0.638 53.668 53.050 -0.034 0.000 0.893 66 N CB 0.242 38.716 38.487 -0.022 0.000 0.973 66 N HN 0.565 nan 8.380 nan 0.000 0.456 67 G N 1.169 109.950 108.800 -0.032 0.000 2.370 67 G HA2 -0.205 3.750 3.960 -0.009 0.000 0.295 67 G HA3 -0.205 3.750 3.960 -0.009 0.000 0.295 67 G C -0.613 174.299 174.900 0.021 0.000 1.045 67 G CA 0.121 45.226 45.100 0.007 0.000 1.199 67 G HN 0.191 nan 8.290 nan 0.000 0.513 68 V N 0.048 119.968 119.914 0.010 0.000 3.012 68 V HA 0.669 4.784 4.120 -0.009 0.000 0.307 68 V C 0.899 177.000 176.094 0.012 0.000 1.166 68 V CA -0.801 61.499 62.300 -0.001 0.000 0.974 68 V CB 2.069 33.871 31.823 -0.036 0.000 1.040 68 V HN 0.398 nan 8.190 nan 0.000 0.428 69 R N 1.705 122.211 120.500 0.010 0.000 2.225 69 R HA 0.675 5.010 4.340 -0.009 0.000 0.194 69 R C 0.172 176.488 176.300 0.027 0.000 0.957 69 R CA 1.029 57.146 56.100 0.028 0.000 1.042 69 R CB 0.869 31.187 30.300 0.030 0.000 1.004 69 R HN 0.834 nan 8.270 nan 0.000 0.509 70 A N -0.753 122.064 122.820 -0.005 0.000 2.549 70 A HA 0.843 5.157 4.320 -0.009 0.000 0.297 70 A C -1.620 175.920 177.584 -0.073 0.000 1.061 70 A CA -0.366 51.671 52.037 -0.000 0.000 0.690 70 A CB 1.787 20.787 19.000 -0.001 0.000 1.287 70 A HN 0.094 nan 8.150 nan 0.000 0.402 71 A N 2.336 125.109 122.820 -0.078 0.000 2.375 71 A HA 0.821 5.136 4.320 -0.009 0.000 0.295 71 A C -3.124 174.392 177.584 -0.114 0.000 1.066 71 A CA -1.603 50.290 52.037 -0.239 0.000 0.722 71 A CB 1.027 19.637 19.000 -0.649 0.000 1.206 71 A HN 0.468 nan 8.150 nan 0.000 0.435 72 P HA 0.254 nan 4.420 nan 0.000 0.268 72 P C -0.806 176.616 177.300 0.203 0.000 1.208 72 P CA 0.259 63.362 63.100 0.006 0.000 0.777 72 P CB 0.427 32.025 31.700 -0.170 0.000 0.875 73 L N 2.391 123.819 121.223 0.341 0.000 2.322 73 L HA 0.478 4.813 4.340 -0.009 0.000 0.281 73 L C -0.262 176.917 176.870 0.514 0.000 1.014 73 L CA -0.467 54.610 54.840 0.394 0.000 0.815 73 L CB 1.430 43.668 42.059 0.298 0.000 1.247 73 L HN 0.450 nan 8.230 nan 0.000 0.421 74 W N 4.997 126.424 121.300 0.210 0.000 2.417 74 W HA 0.250 4.904 4.660 -0.009 0.000 0.315 74 W C -1.089 175.444 176.519 0.024 0.000 1.045 74 W CA -0.497 56.864 57.345 0.026 0.000 1.221 74 W CB 1.750 31.163 29.460 -0.079 0.000 1.309 74 W HN 0.495 nan 8.180 nan 0.000 0.453 75 D N 3.799 123.884 120.400 -0.526 0.000 2.380 75 D HA 0.054 4.689 4.640 -0.009 0.000 0.230 75 D C 0.805 176.657 176.300 -0.748 0.000 1.154 75 D CA 0.238 53.974 54.000 -0.441 0.000 0.859 75 D CB 1.854 42.494 40.800 -0.267 0.000 1.045 75 D HN 0.375 nan 8.370 nan 0.000 0.495 76 S N 3.588 119.056 115.700 -0.386 0.000 2.383 76 S HA -0.117 4.348 4.470 -0.009 0.000 0.227 76 S C 1.706 176.220 174.600 -0.144 0.000 1.026 76 S CA 1.020 59.118 58.200 -0.169 0.000 0.981 76 S CB 0.163 63.433 63.200 0.117 0.000 0.818 76 S HN 0.484 nan 8.310 nan 0.000 0.472 77 K N 0.499 120.824 120.400 -0.126 0.000 2.063 77 K HA -0.049 4.266 4.320 -0.009 0.000 0.208 77 K C 1.984 178.504 176.600 -0.134 0.000 1.048 77 K CA 1.350 57.582 56.287 -0.092 0.000 0.928 77 K CB -0.011 32.450 32.500 -0.066 0.000 0.713 77 K HN 0.241 nan 8.250 nan 0.000 0.442 78 K N -0.033 120.238 120.400 -0.215 0.000 2.361 78 K HA 0.039 4.354 4.320 -0.009 0.000 0.196 78 K C -0.206 176.209 176.600 -0.308 0.000 1.039 78 K CA 0.140 56.297 56.287 -0.217 0.000 1.001 78 K CB 0.592 32.974 32.500 -0.195 0.000 0.795 78 K HN 0.052 nan 8.250 nan 0.000 0.495 79 Q N 0.490 119.985 119.800 -0.509 0.000 2.463 79 Q HA -0.152 4.182 4.340 -0.009 0.000 0.299 79 Q C -0.787 174.698 176.000 -0.858 0.000 1.353 79 Q CA 1.220 56.626 55.803 -0.661 0.000 0.828 79 Q CB -2.258 26.392 28.738 -0.147 0.000 1.157 79 Q HN 0.466 nan 8.270 nan 0.000 0.436 80 S N -2.045 112.937 115.700 -1.197 0.000 2.587 80 S HA 0.750 5.215 4.470 -0.009 0.000 0.269 80 S C -0.495 173.768 174.600 -0.562 0.000 1.154 80 S CA -1.022 56.763 58.200 -0.692 0.000 0.824 80 S CB 1.202 64.260 63.200 -0.238 0.000 1.118 80 S HN 0.122 nan 8.310 nan 0.000 0.462 81 F N 1.426 121.398 119.950 0.037 0.000 2.471 81 F HA 0.403 4.925 4.527 -0.008 0.000 0.353 81 F C 1.645 177.470 175.800 0.041 0.000 1.113 81 F CA 0.249 58.319 58.000 0.117 0.000 1.262 81 F CB 1.461 40.568 39.000 0.177 0.000 1.146 81 F HN 0.575 nan 8.300 nan 0.000 0.578 82 V N -0.584 119.478 119.914 0.247 0.000 3.548 82 V HA 0.743 4.858 4.120 -0.009 0.000 0.279 82 V C 0.557 176.767 176.094 0.193 0.000 1.446 82 V CA 0.504 62.907 62.300 0.172 0.000 1.023 82 V CB 0.057 31.946 31.823 0.110 0.000 0.820 82 V HN 0.971 nan 8.190 nan 0.000 0.438 83 G N -0.087 108.841 108.800 0.214 0.000 2.335 83 G HA2 0.507 4.462 3.960 -0.009 0.000 0.291 83 G HA3 0.507 4.462 3.960 -0.009 0.000 0.291 83 G C -1.738 173.269 174.900 0.178 0.000 1.261 83 G CA -0.669 44.541 45.100 0.184 0.000 0.871 83 G HN 0.047 nan 8.290 nan 0.000 0.491 84 M N -0.188 119.514 119.600 0.170 0.000 2.662 84 M HA 0.669 5.143 4.480 -0.009 0.000 0.310 84 M C -1.439 174.987 176.300 0.210 0.000 1.204 84 M CA -0.791 54.599 55.300 0.151 0.000 0.891 84 M CB 1.822 34.490 32.600 0.114 0.000 1.732 84 M HN 0.463 nan 8.290 nan 0.000 0.467 85 L N 1.989 123.335 121.223 0.204 0.000 2.343 85 L HA 0.600 4.935 4.340 -0.009 0.000 0.278 85 L C -0.063 176.948 176.870 0.235 0.000 0.996 85 L CA 0.147 55.141 54.840 0.256 0.000 0.831 85 L CB 1.455 43.674 42.059 0.266 0.000 1.232 85 L HN 0.911 nan 8.230 nan 0.000 0.413 86 T N 1.222 115.931 114.554 0.259 0.000 2.883 86 T HA 0.447 4.792 4.350 -0.009 0.000 0.284 86 T C 1.312 176.152 174.700 0.234 0.000 1.041 86 T CA -0.850 61.370 62.100 0.201 0.000 1.007 86 T CB 0.859 69.814 68.868 0.145 0.000 1.220 86 T HN 0.282 nan 8.240 nan 0.000 0.552 87 I N 0.676 121.319 120.570 0.122 0.000 2.361 87 I HA -0.118 4.047 4.170 -0.009 0.000 0.251 87 I C 2.569 178.714 176.117 0.046 0.000 1.133 87 I CA 1.292 62.636 61.300 0.073 0.000 1.413 87 I CB -2.286 35.694 38.000 -0.034 0.000 1.073 87 I HN 0.754 nan 8.210 nan 0.000 0.424 88 T N 1.064 115.637 114.554 0.032 0.000 2.720 88 T HA -0.177 4.168 4.350 -0.009 0.000 0.268 88 T C 1.520 176.246 174.700 0.044 0.000 1.037 88 T CA 1.641 63.751 62.100 0.017 0.000 1.144 88 T CB -0.280 68.626 68.868 0.063 0.000 0.864 88 T HN 0.389 nan 8.240 nan 0.000 0.444 89 D N 0.522 120.996 120.400 0.124 0.000 2.117 89 D HA -0.073 4.562 4.640 -0.009 0.000 0.197 89 D C 1.848 178.016 176.300 -0.221 0.000 0.987 89 D CA 0.823 54.861 54.000 0.063 0.000 0.829 89 D CB -0.392 40.543 40.800 0.224 0.000 0.961 89 D HN 0.326 nan 8.370 nan 0.000 0.460 90 F N 1.813 121.503 119.950 -0.433 0.000 2.095 90 F HA -0.164 4.358 4.527 -0.009 0.000 0.298 90 F C 2.234 177.708 175.800 -0.544 0.000 1.104 90 F CA 0.980 58.381 58.000 -0.997 0.000 1.232 90 F CB -0.401 37.971 39.000 -1.046 0.000 0.987 90 F HN -0.171 nan 8.300 nan 0.000 0.475 91 I N 0.290 120.645 120.570 -0.359 0.000 2.179 91 I HA -0.356 3.809 4.170 -0.009 0.000 0.242 91 I C 2.111 178.098 176.117 -0.217 0.000 1.088 91 I CA 1.375 62.487 61.300 -0.314 0.000 1.357 91 I CB -0.665 37.226 38.000 -0.183 0.000 1.051 91 I HN 0.122 nan 8.210 nan 0.000 0.409 92 N N 0.914 119.529 118.700 -0.141 0.000 2.094 92 N HA -0.190 4.545 4.740 -0.009 0.000 0.191 92 N C 1.845 177.321 175.510 -0.056 0.000 1.023 92 N CA 1.573 54.602 53.050 -0.035 0.000 0.857 92 N CB -0.406 38.125 38.487 0.072 0.000 1.013 92 N HN 0.337 nan 8.380 nan 0.000 0.426 93 I N 0.449 120.832 120.570 -0.311 0.000 2.286 93 I HA -0.160 4.005 4.170 -0.009 0.000 0.245 93 I C 2.071 178.024 176.117 -0.273 0.000 1.104 93 I CA 0.587 61.669 61.300 -0.364 0.000 1.397 93 I CB -0.051 37.567 38.000 -0.637 0.000 1.072 93 I HN 0.084 nan 8.210 nan 0.000 0.417 94 L N -0.311 120.652 121.223 -0.433 0.000 2.056 94 L HA -0.269 4.066 4.340 -0.009 0.000 0.207 94 L C 2.705 179.578 176.870 0.004 0.000 1.078 94 L CA 1.409 56.066 54.840 -0.305 0.000 0.749 94 L CB -0.906 40.855 42.059 -0.497 0.000 0.901 94 L HN 0.435 nan 8.230 nan 0.000 0.433 95 H N 0.237 119.270 119.070 -0.061 0.000 2.353 95 H HA -0.152 4.399 4.556 -0.009 0.000 0.300 95 H C 2.376 177.761 175.328 0.094 0.000 1.090 95 H CA 1.403 57.486 56.048 0.058 0.000 1.327 95 H CB 0.308 30.096 29.762 0.045 0.000 1.383 95 H HN 0.133 nan 8.280 nan 0.000 0.508 96 R N -0.077 120.454 120.500 0.051 0.000 2.092 96 R HA -0.139 4.195 4.340 -0.009 0.000 0.231 96 R C 2.212 178.494 176.300 -0.030 0.000 1.119 96 R CA 1.063 57.168 56.100 0.009 0.000 0.970 96 R CB -0.827 29.548 30.300 0.125 0.000 0.864 96 R HN 0.447 nan 8.270 nan 0.000 0.440 97 Y N 0.092 120.326 120.300 -0.109 0.000 2.163 97 Y HA -0.301 4.244 4.550 -0.009 0.000 0.288 97 Y C 2.210 178.051 175.900 -0.099 0.000 1.136 97 Y CA 1.668 59.692 58.100 -0.127 0.000 1.147 97 Y CB -0.627 37.724 38.460 -0.181 0.000 0.987 97 Y HN 0.071 nan 8.280 nan 0.000 0.509 98 Y N 1.355 121.572 120.300 -0.139 0.000 2.128 98 Y HA -0.212 4.333 4.550 -0.008 0.000 0.284 98 Y C 2.127 177.837 175.900 -0.317 0.000 1.154 98 Y CA 2.144 60.116 58.100 -0.213 0.000 1.149 98 Y CB -0.307 38.095 38.460 -0.096 0.000 0.976 98 Y HN -0.028 nan 8.280 nan 0.000 0.505 99 K N -0.261 119.902 120.400 -0.395 0.000 2.103 99 K HA -0.053 4.262 4.320 -0.009 0.000 0.204 99 K C 2.274 178.622 176.600 -0.420 0.000 1.052 99 K CA 1.236 57.258 56.287 -0.441 0.000 0.945 99 K CB -0.471 31.846 32.500 -0.306 0.000 0.722 99 K HN 0.280 nan 8.250 nan 0.000 0.443 100 S N 1.361 116.829 115.700 -0.387 0.000 2.383 100 S HA -0.104 4.361 4.470 -0.009 0.000 0.227 100 S C 2.142 176.419 174.600 -0.538 0.000 1.026 100 S CA 1.142 59.106 58.200 -0.393 0.000 0.981 100 S CB -0.187 62.819 63.200 -0.324 0.000 0.818 100 S HN 0.418 nan 8.310 nan 0.000 0.472 101 A N 1.497 123.931 122.820 -0.643 0.000 1.940 101 A HA -0.031 4.284 4.320 -0.009 0.000 0.219 101 A C 2.019 179.347 177.584 -0.426 0.000 1.176 101 A CA 1.176 52.876 52.037 -0.561 0.000 0.631 101 A CB -0.732 17.942 19.000 -0.543 0.000 0.814 101 A HN 0.473 nan 8.150 nan 0.000 0.446 102 L N -1.146 119.794 121.223 -0.472 0.000 2.362 102 L HA -0.032 4.302 4.340 -0.009 0.000 0.219 102 L C 1.674 178.371 176.870 -0.287 0.000 1.134 102 L CA 0.483 55.098 54.840 -0.374 0.000 0.807 102 L CB 0.046 41.838 42.059 -0.445 0.000 0.927 102 L HN 0.276 nan 8.230 nan 0.000 0.447 103 V N -0.715 119.005 119.914 -0.323 0.000 3.176 103 V HA 0.097 4.212 4.120 -0.009 0.000 0.332 103 V C 0.091 175.999 176.094 -0.310 0.000 1.414 103 V CA 0.048 62.191 62.300 -0.262 0.000 1.133 103 V CB -0.150 31.541 31.823 -0.219 0.000 1.088 103 V HN 0.597 nan 8.190 nan 0.000 0.473 104 Q N 0.032 119.573 119.800 -0.432 0.000 2.487 104 Q HA -0.185 4.150 4.340 -0.009 0.000 0.279 104 Q C -0.351 175.142 176.000 -0.845 0.000 1.228 104 Q CA 1.184 56.628 55.803 -0.598 0.000 0.873 104 Q CB -1.720 26.890 28.738 -0.213 0.000 1.260 104 Q HN 0.637 nan 8.270 nan 0.000 0.471 105 I N 0.343 120.363 120.570 -0.917 0.000 2.382 105 I HA 0.227 4.392 4.170 -0.009 0.000 0.286 105 I C 0.033 175.731 176.117 -0.698 0.000 1.002 105 I CA -0.586 60.340 61.300 -0.623 0.000 1.135 105 I CB 0.790 38.594 38.000 -0.327 0.000 1.288 105 I HN 0.147 nan 8.210 nan 0.000 0.448 106 Y N 3.610 123.855 120.300 -0.092 0.000 2.696 106 Y HA 0.221 4.766 4.550 -0.009 0.000 0.260 106 Y C 1.530 177.411 175.900 -0.032 0.000 1.165 106 Y CA -0.392 57.671 58.100 -0.062 0.000 1.189 106 Y CB 0.164 38.608 38.460 -0.027 0.000 1.180 106 Y HN 0.528 nan 8.280 nan 0.000 0.538 107 E N 0.699 120.909 120.200 0.015 0.000 2.049 107 E HA -0.210 4.135 4.350 -0.009 0.000 0.198 107 E C 1.690 178.136 176.600 -0.256 0.000 1.007 107 E CA 1.387 57.755 56.400 -0.053 0.000 0.809 107 E CB -0.084 29.596 29.700 -0.033 0.000 0.749 107 E HN 0.314 nan 8.360 nan 0.000 0.450 108 L N 1.124 122.163 121.223 -0.306 0.000 2.030 108 L HA -0.265 4.070 4.340 -0.009 0.000 0.222 108 L C 2.331 179.033 176.870 -0.279 0.000 1.082 108 L CA 1.866 56.443 54.840 -0.439 0.000 0.785 108 L CB -1.228 40.796 42.059 -0.058 0.000 0.895 108 L HN 0.160 nan 8.230 nan 0.000 0.439 109 E N -0.313 119.824 120.200 -0.104 0.000 2.268 109 E HA -0.145 4.199 4.350 -0.009 0.000 0.195 109 E C 1.858 178.441 176.600 -0.029 0.000 0.995 109 E CA 0.573 56.904 56.400 -0.115 0.000 0.836 109 E CB -0.018 29.577 29.700 -0.174 0.000 0.763 109 E HN 0.371 nan 8.360 nan 0.000 0.491 110 E N -0.294 119.909 120.200 0.006 0.000 2.479 110 E HA 0.014 4.358 4.350 -0.009 0.000 0.193 110 E C -0.234 176.469 176.600 0.171 0.000 1.049 110 E CA -0.005 56.438 56.400 0.071 0.000 0.870 110 E CB -0.263 29.480 29.700 0.072 0.000 0.944 110 E HN 0.270 nan 8.360 nan 0.000 0.492 111 H N 2.430 121.545 119.070 0.076 0.000 2.928 111 H HA 0.012 4.563 4.556 -0.009 0.000 0.338 111 H C 0.900 176.276 175.328 0.080 0.000 1.047 111 H CA 0.115 56.225 56.048 0.104 0.000 1.435 111 H CB 0.450 30.314 29.762 0.170 0.000 1.428 111 H HN -0.034 nan 8.280 nan 0.000 0.590 112 K N 3.680 124.181 120.400 0.169 0.000 2.118 112 K HA 0.143 4.458 4.320 -0.009 0.000 0.264 112 K C 1.091 177.770 176.600 0.132 0.000 1.000 112 K CA -0.585 55.764 56.287 0.103 0.000 0.929 112 K CB 1.250 33.787 32.500 0.062 0.000 1.021 112 K HN 0.469 nan 8.250 nan 0.000 0.463 113 I N 1.068 121.698 120.570 0.101 0.000 2.113 113 I HA -0.402 3.763 4.170 -0.009 0.000 0.242 113 I C 2.598 178.825 176.117 0.184 0.000 1.057 113 I CA 1.816 63.212 61.300 0.160 0.000 1.314 113 I CB -0.391 37.669 38.000 0.100 0.000 1.022 113 I HN 0.822 nan 8.210 nan 0.000 0.408 114 E N 0.334 120.596 120.200 0.104 0.000 2.095 114 E HA -0.336 4.009 4.350 -0.009 0.000 0.212 114 E C 2.109 178.720 176.600 0.019 0.000 1.044 114 E CA 2.899 59.331 56.400 0.054 0.000 0.857 114 E CB -0.080 29.638 29.700 0.030 0.000 0.764 114 E HN 0.687 nan 8.360 nan 0.000 0.462 115 T N -2.359 112.194 114.554 -0.002 0.000 2.942 115 T HA -0.148 4.197 4.350 -0.009 0.000 0.265 115 T C 1.465 176.068 174.700 -0.162 0.000 1.062 115 T CA 0.880 62.905 62.100 -0.125 0.000 1.139 115 T CB -0.518 68.222 68.868 -0.213 0.000 0.883 115 T HN 0.429 nan 8.240 nan 0.000 0.468 116 W N 2.275 123.488 121.300 -0.145 0.000 2.409 116 W HA 0.185 4.840 4.660 -0.009 0.000 0.299 116 W C 2.473 179.024 176.519 0.054 0.000 1.203 116 W CA 0.437 57.787 57.345 0.008 0.000 1.298 116 W CB -0.110 29.458 29.460 0.180 0.000 1.127 116 W HN 0.014 nan 8.180 nan 0.000 0.528 117 R N 0.116 120.610 120.500 -0.011 0.000 2.105 117 R HA -0.207 4.128 4.340 -0.009 0.000 0.239 117 R C 2.148 178.282 176.300 -0.277 0.000 1.135 117 R CA 1.920 57.900 56.100 -0.201 0.000 0.967 117 R CB -0.558 29.738 30.300 -0.008 0.000 0.861 117 R HN 0.311 nan 8.270 nan 0.000 0.442 118 E N 0.102 120.182 120.200 -0.201 0.000 2.150 118 E HA -0.123 4.221 4.350 -0.009 0.000 0.193 118 E C 1.752 178.220 176.600 -0.221 0.000 0.985 118 E CA 0.669 56.948 56.400 -0.200 0.000 0.814 118 E CB 0.271 29.887 29.700 -0.141 0.000 0.752 118 E HN 0.089 nan 8.360 nan 0.000 0.466 119 V N 0.084 119.851 119.914 -0.245 0.000 2.427 119 V HA -0.204 3.910 4.120 -0.009 0.000 0.248 119 V C 1.641 177.609 176.094 -0.210 0.000 1.051 119 V CA 1.680 63.865 62.300 -0.191 0.000 1.048 119 V CB -0.298 31.467 31.823 -0.096 0.000 0.666 119 V HN 0.396 nan 8.190 nan 0.000 0.456 120 Y N -1.340 118.626 120.300 -0.557 0.000 2.539 120 Y HA 0.290 4.835 4.550 -0.008 0.000 0.284 120 Y C 1.661 177.347 175.900 -0.357 0.000 1.134 120 Y CA 0.270 58.081 58.100 -0.481 0.000 1.251 120 Y CB 0.393 38.445 38.460 -0.679 0.000 1.260 120 Y HN -0.018 nan 8.280 nan 0.000 0.528 121 L N 2.604 123.595 121.223 -0.387 0.000 2.949 121 L HA -0.080 4.255 4.340 -0.009 0.000 0.263 121 L C 1.191 177.817 176.870 -0.407 0.000 1.190 121 L CA 0.885 55.497 54.840 -0.379 0.000 1.022 121 L CB -1.649 40.196 42.059 -0.357 0.000 1.313 121 L HN 0.517 nan 8.230 nan 0.000 0.413 122 Q N 0.979 120.545 119.800 -0.390 0.000 0.897 122 Q HA -0.273 4.062 4.340 -0.009 0.000 0.812 122 Q C 1.442 177.296 176.000 -0.244 0.000 0.910 122 Q CA 2.498 58.127 55.803 -0.291 0.000 0.856 122 Q CB -0.155 28.425 28.738 -0.263 0.000 0.911 122 Q HN 0.566 nan 8.270 nan 0.000 0.235 123 D N 0.350 120.642 120.400 -0.179 0.000 2.137 123 D HA -0.072 4.562 4.640 -0.009 0.000 0.202 123 D C 0.713 176.961 176.300 -0.088 0.000 0.970 123 D CA 0.911 54.846 54.000 -0.109 0.000 0.837 123 D CB -0.467 40.290 40.800 -0.072 0.000 0.981 123 D HN 0.238 nan 8.370 nan 0.000 0.475 124 S N -0.420 115.208 115.700 -0.120 0.000 2.498 124 S HA 0.144 4.609 4.470 -0.009 0.000 0.281 124 S C -0.279 174.280 174.600 -0.069 0.000 1.265 124 S CA -0.916 57.242 58.200 -0.069 0.000 1.071 124 S CB -0.435 62.704 63.200 -0.102 0.000 0.894 124 S HN 0.188 nan 8.310 nan 0.000 0.491 125 F N 2.689 122.607 119.950 -0.055 0.000 2.404 125 F HA 0.458 4.979 4.527 -0.009 0.000 0.339 125 F C 0.702 176.489 175.800 -0.021 0.000 1.105 125 F CA -0.601 57.376 58.000 -0.039 0.000 1.087 125 F CB 1.234 40.216 39.000 -0.029 0.000 1.143 125 F HN 0.539 nan 8.300 nan 0.000 0.491 126 K N 6.953 127.546 120.400 0.321 0.000 2.621 126 K HA 0.305 4.620 4.320 -0.009 0.000 0.233 126 K C -2.455 174.334 176.600 0.314 0.000 0.972 126 K CA -1.727 54.705 56.287 0.241 0.000 0.988 126 K CB 1.301 33.876 32.500 0.125 0.000 1.187 126 K HN 0.359 nan 8.250 nan 0.000 0.471 127 P HA 0.062 nan 4.420 nan 0.000 0.274 127 P C -0.457 176.931 177.300 0.147 0.000 1.246 127 P CA -0.809 62.413 63.100 0.203 0.000 0.795 127 P CB 0.692 32.425 31.700 0.054 0.000 1.006 128 L N 1.964 123.268 121.223 0.136 0.000 2.462 128 L HA 0.173 4.508 4.340 -0.009 0.000 0.272 128 L C -0.129 176.786 176.870 0.075 0.000 1.166 128 L CA -0.198 54.708 54.840 0.111 0.000 0.880 128 L CB 0.213 42.348 42.059 0.127 0.000 1.142 128 L HN 0.207 nan 8.230 nan 0.000 0.473 129 V N 6.633 126.583 119.914 0.059 0.000 2.439 129 V HA 0.736 4.851 4.120 -0.009 0.000 0.282 129 V C -0.063 176.042 176.094 0.019 0.000 1.039 129 V CA 0.070 62.391 62.300 0.036 0.000 0.913 129 V CB 0.765 32.606 31.823 0.029 0.000 0.983 129 V HN 1.204 nan 8.190 nan 0.000 0.460 130 C N 5.278 124.587 119.300 0.015 0.000 3.340 130 C HA 0.859 5.314 4.460 -0.009 0.000 0.333 130 C C -0.825 174.169 174.990 0.007 0.000 1.464 130 C CA -0.939 58.078 59.018 -0.001 0.000 1.337 130 C CB 0.838 28.576 27.740 -0.003 0.000 1.740 130 C HN 1.174 nan 8.230 nan 0.000 0.450 131 I N 1.091 121.664 120.570 0.005 0.000 2.722 131 I HA 0.535 4.700 4.170 -0.009 0.000 0.295 131 I C 0.131 176.264 176.117 0.026 0.000 1.161 131 I CA 0.173 61.482 61.300 0.017 0.000 1.032 131 I CB 2.203 40.210 38.000 0.012 0.000 1.244 131 I HN 1.042 nan 8.210 nan 0.000 0.421 132 S N 7.110 122.829 115.700 0.032 0.000 2.572 132 S HA 0.295 4.760 4.470 -0.009 0.000 0.279 132 S C -1.537 173.089 174.600 0.044 0.000 1.341 132 S CA -0.939 57.283 58.200 0.036 0.000 1.043 132 S CB 0.891 64.109 63.200 0.030 0.000 0.887 132 S HN 0.527 nan 8.310 nan 0.000 0.516 133 P HA -0.052 nan 4.420 nan 0.000 0.225 133 P C 0.373 177.712 177.300 0.066 0.000 1.148 133 P CA 0.934 64.085 63.100 0.085 0.000 0.779 133 P CB -0.005 31.762 31.700 0.112 0.000 0.780 134 N N -0.422 118.294 118.700 0.027 0.000 2.336 134 N HA 0.103 4.837 4.740 -0.009 0.000 0.189 134 N C 0.768 176.288 175.510 0.016 0.000 1.113 134 N CA 0.063 53.115 53.050 0.004 0.000 0.858 134 N CB 0.109 38.585 38.487 -0.020 0.000 0.970 134 N HN 0.113 nan 8.380 nan 0.000 0.471 135 A N 0.994 123.832 122.820 0.031 0.000 2.371 135 A HA 0.377 4.691 4.320 -0.009 0.000 0.257 135 A C 0.786 178.403 177.584 0.055 0.000 1.089 135 A CA -0.463 51.599 52.037 0.041 0.000 0.794 135 A CB 0.317 19.345 19.000 0.046 0.000 1.029 135 A HN 0.252 nan 8.150 nan 0.000 0.488 136 S N 1.211 116.956 115.700 0.074 0.000 2.566 136 S HA 0.088 4.553 4.470 -0.009 0.000 0.280 136 S C 0.925 175.605 174.600 0.133 0.000 1.343 136 S CA 0.118 58.382 58.200 0.107 0.000 1.036 136 S CB 0.345 63.628 63.200 0.138 0.000 0.866 136 S HN 1.260 nan 8.310 nan 0.000 0.526 137 L N 2.532 123.844 121.223 0.149 0.000 2.201 137 L HA 0.117 4.452 4.340 -0.009 0.000 0.212 137 L C 1.811 178.784 176.870 0.172 0.000 1.105 137 L CA 1.488 56.412 54.840 0.139 0.000 0.775 137 L CB -1.171 40.988 42.059 0.167 0.000 0.913 137 L HN 0.868 nan 8.230 nan 0.000 0.440 138 F N 0.475 120.481 119.950 0.093 0.000 2.069 138 F HA -0.262 4.260 4.527 -0.009 0.000 0.298 138 F C 2.144 177.976 175.800 0.055 0.000 1.113 138 F CA 2.085 60.137 58.000 0.087 0.000 1.214 138 F CB -0.268 38.785 39.000 0.088 0.000 0.978 138 F HN 0.181 nan 8.300 nan 0.000 0.474 139 D N 0.521 121.093 120.400 0.287 0.000 2.149 139 D HA -0.187 4.448 4.640 -0.009 0.000 0.198 139 D C 2.328 178.637 176.300 0.015 0.000 0.990 139 D CA 1.411 55.501 54.000 0.151 0.000 0.839 139 D CB -0.636 40.256 40.800 0.153 0.000 0.948 139 D HN 0.424 nan 8.370 nan 0.000 0.460 140 A N 0.559 123.385 122.820 0.010 0.000 1.855 140 A HA -0.123 4.191 4.320 -0.009 0.000 0.215 140 A C 2.554 180.081 177.584 -0.094 0.000 1.191 140 A CA 1.274 53.291 52.037 -0.033 0.000 0.613 140 A CB -0.777 18.213 19.000 -0.017 0.000 0.829 140 A HN 0.138 nan 8.150 nan 0.000 0.442 141 V N 0.571 120.414 119.914 -0.118 0.000 2.332 141 V HA -0.258 3.857 4.120 -0.009 0.000 0.248 141 V C 2.749 178.719 176.094 -0.207 0.000 1.055 141 V CA 2.425 64.624 62.300 -0.168 0.000 1.038 141 V CB -1.018 30.708 31.823 -0.163 0.000 0.651 141 V HN 0.581 nan 8.190 nan 0.000 0.450 142 S N -0.209 115.321 115.700 -0.284 0.000 2.402 142 S HA -0.196 4.268 4.470 -0.009 0.000 0.229 142 S C 2.170 176.705 174.600 -0.109 0.000 1.021 142 S CA 1.572 59.632 58.200 -0.234 0.000 0.974 142 S CB -0.380 62.666 63.200 -0.256 0.000 0.800 142 S HN 0.634 nan 8.310 nan 0.000 0.484 143 S N 1.421 117.071 115.700 -0.083 0.000 2.387 143 S HA 0.051 4.516 4.470 -0.009 0.000 0.226 143 S C 1.794 176.360 174.600 -0.058 0.000 1.026 143 S CA 0.624 58.795 58.200 -0.048 0.000 0.972 143 S CB -0.427 62.755 63.200 -0.030 0.000 0.814 143 S HN 0.437 nan 8.310 nan 0.000 0.477 144 L N 0.802 121.968 121.223 -0.095 0.000 2.046 144 L HA -0.038 4.297 4.340 -0.009 0.000 0.208 144 L C 2.373 179.213 176.870 -0.050 0.000 1.077 144 L CA 1.280 56.054 54.840 -0.109 0.000 0.747 144 L CB -0.520 41.380 42.059 -0.264 0.000 0.896 144 L HN 0.348 nan 8.230 nan 0.000 0.432 145 I N -0.620 119.927 120.570 -0.039 0.000 2.163 145 I HA -0.269 3.896 4.170 -0.009 0.000 0.240 145 I C 2.825 178.929 176.117 -0.021 0.000 1.081 145 I CA 1.296 62.587 61.300 -0.015 0.000 1.353 145 I CB -0.372 37.609 38.000 -0.031 0.000 1.054 145 I HN 0.191 nan 8.210 nan 0.000 0.407 146 R N 1.129 121.613 120.500 -0.027 0.000 2.115 146 R HA -0.110 4.225 4.340 -0.009 0.000 0.230 146 R C 1.585 177.884 176.300 -0.002 0.000 1.111 146 R CA 1.480 57.573 56.100 -0.012 0.000 0.976 146 R CB -0.125 30.169 30.300 -0.010 0.000 0.870 146 R HN 0.377 nan 8.270 nan 0.000 0.445 147 N N 1.078 119.775 118.700 -0.005 0.000 2.398 147 N HA -0.015 4.719 4.740 -0.009 0.000 0.188 147 N C -0.514 175.002 175.510 0.009 0.000 1.122 147 N CA 0.375 53.430 53.050 0.009 0.000 0.866 147 N CB 0.396 38.890 38.487 0.012 0.000 0.970 147 N HN 0.161 nan 8.380 nan 0.000 0.462 148 K N 0.294 120.688 120.400 -0.010 0.000 3.372 148 K HA -0.192 4.123 4.320 -0.009 0.000 0.272 148 K C -0.990 175.580 176.600 -0.050 0.000 1.037 148 K CA 0.348 56.621 56.287 -0.023 0.000 0.777 148 K CB -1.571 30.936 32.500 0.012 0.000 1.347 148 K HN 0.152 nan 8.250 nan 0.000 0.460 149 I N -0.641 119.869 120.570 -0.100 0.000 2.769 149 I HA 0.227 4.392 4.170 -0.009 0.000 0.298 149 I C 0.576 176.614 176.117 -0.132 0.000 1.128 149 I CA -0.604 60.653 61.300 -0.072 0.000 1.031 149 I CB 1.701 39.703 38.000 0.003 0.000 1.235 149 I HN 0.246 nan 8.210 nan 0.000 0.423 150 H N 4.651 123.817 119.070 0.161 0.000 2.652 150 H HA 0.417 4.968 4.556 -0.009 0.000 0.274 150 H C -0.632 174.745 175.328 0.082 0.000 1.021 150 H CA -0.141 56.038 56.048 0.219 0.000 1.187 150 H CB 0.430 30.324 29.762 0.220 0.000 1.505 150 H HN 0.050 nan 8.280 nan 0.000 0.530 151 R N 1.283 121.849 120.500 0.110 0.000 2.483 151 R HA 0.323 4.657 4.340 -0.009 0.000 0.303 151 R C -1.602 174.682 176.300 -0.026 0.000 0.987 151 R CA -0.893 55.221 56.100 0.022 0.000 0.881 151 R CB 2.122 32.438 30.300 0.026 0.000 1.177 151 R HN 0.027 nan 8.270 nan 0.000 0.451 152 L N 5.235 126.417 121.223 -0.070 0.000 2.324 152 L HA 0.453 4.788 4.340 -0.009 0.000 0.274 152 L C -2.390 174.427 176.870 -0.088 0.000 1.012 152 L CA -1.967 52.832 54.840 -0.068 0.000 0.859 152 L CB 1.533 43.549 42.059 -0.071 0.000 1.224 152 L HN 0.349 nan 8.230 nan 0.000 0.429 153 P HA 0.048 nan 4.420 nan 0.000 0.271 153 P C -0.627 176.629 177.300 -0.074 0.000 1.226 153 P CA 0.011 63.036 63.100 -0.125 0.000 0.765 153 P CB 1.069 32.663 31.700 -0.177 0.000 0.835 154 V N 6.269 126.161 119.914 -0.037 0.000 2.408 154 V HA 0.230 4.345 4.120 -0.009 0.000 0.267 154 V C 0.740 176.838 176.094 0.008 0.000 1.047 154 V CA -0.075 62.235 62.300 0.018 0.000 0.937 154 V CB 0.086 31.962 31.823 0.089 0.000 0.999 154 V HN 0.399 nan 8.190 nan 0.000 0.472 155 I N 3.709 124.287 120.570 0.012 0.000 2.418 155 I HA 0.313 4.478 4.170 -0.009 0.000 0.287 155 I C -0.314 175.838 176.117 0.057 0.000 1.008 155 I CA -0.674 60.643 61.300 0.028 0.000 1.104 155 I CB 1.993 40.009 38.000 0.028 0.000 1.264 155 I HN 0.506 nan 8.210 nan 0.000 0.438 156 D N 9.446 129.888 120.400 0.069 0.000 2.382 156 D HA 0.098 4.733 4.640 -0.009 0.000 0.259 156 D C -1.401 174.940 176.300 0.069 0.000 1.224 156 D CA -1.687 52.351 54.000 0.064 0.000 0.894 156 D CB 1.157 41.994 40.800 0.062 0.000 1.127 156 D HN 0.245 nan 8.370 nan 0.000 0.487 157 P HA -0.103 nan 4.420 nan 0.000 0.226 157 P C 0.663 177.992 177.300 0.048 0.000 1.153 157 P CA 0.831 63.963 63.100 0.054 0.000 0.777 157 P CB 0.414 32.136 31.700 0.038 0.000 0.794 158 E N 0.313 120.536 120.200 0.039 0.000 2.051 158 E HA -0.074 4.271 4.350 -0.009 0.000 0.189 158 E C 2.097 178.723 176.600 0.044 0.000 0.979 158 E CA 1.780 58.199 56.400 0.032 0.000 0.803 158 E CB -0.196 29.516 29.700 0.019 0.000 0.761 158 E HN 0.366 nan 8.360 nan 0.000 0.451 159 S N -1.246 114.486 115.700 0.054 0.000 2.483 159 S HA 0.211 4.675 4.470 -0.009 0.000 0.221 159 S C 1.689 176.344 174.600 0.092 0.000 1.030 159 S CA 0.601 58.837 58.200 0.061 0.000 0.925 159 S CB 0.893 64.125 63.200 0.053 0.000 0.795 159 S HN 0.355 nan 8.310 nan 0.000 0.511 160 G N 1.529 110.401 108.800 0.121 0.000 2.176 160 G HA2 -0.258 3.697 3.960 -0.009 0.000 0.253 160 G HA3 -0.258 3.697 3.960 -0.009 0.000 0.253 160 G C -0.222 174.844 174.900 0.277 0.000 0.979 160 G CA 0.001 45.217 45.100 0.193 0.000 0.641 160 G HN 0.635 nan 8.290 nan 0.000 0.530 161 N N 1.191 120.004 118.700 0.188 0.000 2.513 161 N HA 0.412 5.146 4.740 -0.009 0.000 0.268 161 N C 0.075 175.664 175.510 0.131 0.000 1.180 161 N CA 0.310 53.471 53.050 0.186 0.000 0.948 161 N CB 0.601 39.151 38.487 0.104 0.000 1.083 161 N HN 0.118 nan 8.380 nan 0.000 0.455 162 T N 2.584 117.181 114.554 0.072 0.000 2.834 162 T HA 0.094 4.438 4.350 -0.009 0.000 0.298 162 T C 1.490 176.188 174.700 -0.003 0.000 0.966 162 T CA -0.106 61.941 62.100 -0.087 0.000 1.141 162 T CB 0.445 69.115 68.868 -0.330 0.000 0.905 162 T HN 0.357 nan 8.240 nan 0.000 0.535 163 L N 2.466 123.708 121.223 0.032 0.000 2.354 163 L HA 0.372 4.707 4.340 -0.009 0.000 0.212 163 L C 0.062 177.027 176.870 0.159 0.000 1.091 163 L CA 0.236 55.125 54.840 0.083 0.000 0.828 163 L CB 0.131 42.249 42.059 0.097 0.000 0.973 163 L HN 0.620 nan 8.230 nan 0.000 0.461 164 Y N -0.641 119.621 120.300 -0.064 0.000 2.755 164 Y HA 0.362 4.907 4.550 -0.009 0.000 0.368 164 Y C -1.778 174.077 175.900 -0.075 0.000 1.177 164 Y CA -1.593 56.467 58.100 -0.067 0.000 1.290 164 Y CB 0.873 39.294 38.460 -0.065 0.000 1.415 164 Y HN -0.182 nan 8.280 nan 0.000 0.501 165 I N 5.822 125.901 120.570 -0.818 0.000 2.355 165 I HA 0.333 4.498 4.170 -0.009 0.000 0.288 165 I C -1.063 174.597 176.117 -0.762 0.000 0.999 165 I CA -0.928 60.020 61.300 -0.587 0.000 1.163 165 I CB 1.365 39.129 38.000 -0.393 0.000 1.316 165 I HN 0.398 nan 8.210 nan 0.000 0.454 166 L N 7.215 128.240 121.223 -0.330 0.000 2.312 166 L HA 0.572 4.907 4.340 -0.009 0.000 0.281 166 L C 0.327 177.130 176.870 -0.112 0.000 1.070 166 L CA 0.398 55.155 54.840 -0.138 0.000 0.805 166 L CB 1.476 43.529 42.059 -0.010 0.000 1.174 166 L HN 0.750 nan 8.230 nan 0.000 0.434 167 T N -0.964 113.562 114.554 -0.047 0.000 2.906 167 T HA 0.372 4.717 4.350 -0.009 0.000 0.295 167 T C 1.019 175.730 174.700 0.018 0.000 1.075 167 T CA -0.434 61.668 62.100 0.003 0.000 1.005 167 T CB 0.845 69.756 68.868 0.072 0.000 1.136 167 T HN 0.646 nan 8.240 nan 0.000 0.498 168 H N 0.451 119.570 119.070 0.081 0.000 2.319 168 H HA -0.051 4.500 4.556 -0.009 0.000 0.297 168 H C 2.290 177.637 175.328 0.032 0.000 1.097 168 H CA 2.432 58.507 56.048 0.045 0.000 1.285 168 H CB 0.084 29.861 29.762 0.024 0.000 1.368 168 H HN 0.681 nan 8.280 nan 0.000 0.495 169 K N 0.531 121.035 120.400 0.174 0.000 2.009 169 K HA -0.252 4.063 4.320 -0.009 0.000 0.210 169 K C 2.407 179.074 176.600 0.112 0.000 1.049 169 K CA 1.573 57.921 56.287 0.101 0.000 0.929 169 K CB 0.030 32.583 32.500 0.088 0.000 0.714 169 K HN 0.028 nan 8.250 nan 0.000 0.440 170 R N 1.149 121.723 120.500 0.123 0.000 2.080 170 R HA -0.074 4.261 4.340 -0.009 0.000 0.236 170 R C 2.116 178.515 176.300 0.166 0.000 1.137 170 R CA 1.787 57.975 56.100 0.147 0.000 0.943 170 R CB -0.619 29.780 30.300 0.164 0.000 0.846 170 R HN 0.321 nan 8.270 nan 0.000 0.431 171 I N 0.127 120.775 120.570 0.131 0.000 2.163 171 I HA -0.277 3.888 4.170 -0.009 0.000 0.243 171 I C 2.128 178.372 176.117 0.212 0.000 1.085 171 I CA 1.054 62.444 61.300 0.151 0.000 1.347 171 I CB -0.364 37.688 38.000 0.086 0.000 1.044 171 I HN 0.205 nan 8.210 nan 0.000 0.408 172 L N 1.036 122.355 121.223 0.159 0.000 2.046 172 L HA -0.227 4.108 4.340 -0.009 0.000 0.208 172 L C 2.463 179.422 176.870 0.149 0.000 1.077 172 L CA 1.878 56.802 54.840 0.140 0.000 0.747 172 L CB -0.640 41.468 42.059 0.083 0.000 0.896 172 L HN 0.097 nan 8.230 nan 0.000 0.432 173 K N -1.417 119.076 120.400 0.154 0.000 2.057 173 K HA -0.260 4.054 4.320 -0.009 0.000 0.207 173 K C 2.229 178.945 176.600 0.194 0.000 1.049 173 K CA 1.925 58.296 56.287 0.141 0.000 0.931 173 K CB -0.406 32.177 32.500 0.138 0.000 0.714 173 K HN 0.323 nan 8.250 nan 0.000 0.440 174 F N 1.454 121.481 119.950 0.127 0.000 2.134 174 F HA -0.191 4.331 4.527 -0.008 0.000 0.299 174 F C 1.755 177.662 175.800 0.179 0.000 1.097 174 F CA 1.232 59.360 58.000 0.214 0.000 1.264 174 F CB 0.010 39.120 39.000 0.184 0.000 1.001 174 F HN -0.018 nan 8.300 nan 0.000 0.479 175 L N 0.181 121.533 121.223 0.215 0.000 1.994 175 L HA -0.255 4.079 4.340 -0.009 0.000 0.208 175 L C 2.482 179.289 176.870 -0.105 0.000 1.071 175 L CA 1.851 56.680 54.840 -0.019 0.000 0.745 175 L CB -0.834 41.330 42.059 0.175 0.000 0.892 175 L HN 0.082 nan 8.230 nan 0.000 0.431 176 K N 0.741 121.150 120.400 0.014 0.000 2.113 176 K HA -0.194 4.121 4.320 -0.009 0.000 0.208 176 K C 1.884 178.419 176.600 -0.109 0.000 1.047 176 K CA 1.705 57.985 56.287 -0.012 0.000 0.928 176 K CB -0.343 32.169 32.500 0.020 0.000 0.716 176 K HN 0.219 nan 8.250 nan 0.000 0.446 177 L N -1.189 119.931 121.223 -0.171 0.000 2.068 177 L HA 0.023 4.358 4.340 -0.009 0.000 0.204 177 L C 1.739 178.300 176.870 -0.515 0.000 1.076 177 L CA 0.958 55.589 54.840 -0.350 0.000 0.753 177 L CB -0.184 41.611 42.059 -0.440 0.000 0.910 177 L HN 0.109 nan 8.230 nan 0.000 0.439 178 F N -0.805 118.899 119.950 -0.410 0.000 2.765 178 F HA 0.142 4.666 4.527 -0.005 0.000 0.302 178 F C 1.805 177.401 175.800 -0.339 0.000 1.111 178 F CA 0.334 58.117 58.000 -0.361 0.000 1.359 178 F CB 0.189 38.918 39.000 -0.451 0.000 1.097 178 F HN -0.043 nan 8.300 nan 0.000 0.577 179 I N -1.644 118.712 120.570 -0.356 0.000 4.070 179 I HA 0.019 4.183 4.170 -0.009 0.000 0.328 179 I C 0.485 176.495 176.117 -0.178 0.000 1.298 179 I CA 0.132 61.225 61.300 -0.345 0.000 1.173 179 I CB -0.463 37.161 38.000 -0.626 0.000 1.051 179 I HN -0.247 nan 8.210 nan 0.000 0.409 180 T N 4.996 119.463 114.554 -0.145 0.000 2.656 180 T HA -0.020 4.325 4.350 -0.009 0.000 0.263 180 T C 0.074 174.693 174.700 -0.135 0.000 1.017 180 T CA 0.931 62.995 62.100 -0.061 0.000 1.216 180 T CB -0.677 68.129 68.868 -0.104 0.000 0.989 180 T HN 0.666 nan 8.240 nan 0.000 0.507 181 E N 2.950 123.035 120.200 -0.192 0.000 3.797 181 E HA -0.002 4.343 4.350 -0.009 0.000 0.349 181 E C -1.932 174.554 176.600 -0.191 0.000 1.177 181 E CA -0.873 55.321 56.400 -0.344 0.000 1.289 181 E CB -0.462 29.137 29.700 -0.169 0.000 1.033 181 E HN 0.497 nan 8.360 nan 0.000 0.488 182 F N 1.200 121.108 119.950 -0.070 0.000 2.686 182 F HA 0.471 4.990 4.527 -0.013 0.000 0.365 182 F C -2.381 173.384 175.800 -0.059 0.000 1.196 182 F CA -1.937 56.019 58.000 -0.073 0.000 1.198 182 F CB 0.801 39.760 39.000 -0.068 0.000 1.454 182 F HN 0.079 nan 8.300 nan 0.000 0.539 183 P HA 0.147 nan 4.420 nan 0.000 0.271 183 P C -0.542 176.782 177.300 0.039 0.000 1.380 183 P CA -0.166 62.958 63.100 0.041 0.000 0.992 183 P CB 0.753 32.461 31.700 0.013 0.000 1.230 184 K N 4.484 124.911 120.400 0.046 0.000 2.211 184 K HA 0.382 4.697 4.320 -0.009 0.000 0.275 184 K C -2.336 174.190 176.600 -0.124 0.000 1.024 184 K CA -2.087 54.184 56.287 -0.026 0.000 0.887 184 K CB 0.634 33.114 32.500 -0.033 0.000 1.084 184 K HN 0.196 nan 8.250 nan 0.000 0.463 185 P HA 0.089 nan 4.420 nan 0.000 0.271 185 P C -0.230 176.805 177.300 -0.441 0.000 1.216 185 P CA -0.142 62.701 63.100 -0.428 0.000 0.771 185 P CB 0.895 32.023 31.700 -0.953 0.000 0.864 186 E N 1.212 121.283 120.200 -0.215 0.000 2.208 186 E HA -0.237 4.108 4.350 -0.009 0.000 0.202 186 E C 1.344 177.901 176.600 -0.070 0.000 1.014 186 E CA 1.638 57.981 56.400 -0.095 0.000 0.819 186 E CB -0.709 28.994 29.700 0.005 0.000 0.735 186 E HN 0.660 nan 8.360 nan 0.000 0.469 187 F N -1.168 118.799 119.950 0.029 0.000 2.502 187 F HA 0.013 4.535 4.527 -0.009 0.000 0.298 187 F C 1.708 177.508 175.800 0.000 0.000 1.111 187 F CA 0.508 58.516 58.000 0.013 0.000 1.445 187 F CB -0.412 38.595 39.000 0.012 0.000 1.081 187 F HN -0.071 nan 8.300 nan 0.000 0.558 188 M N 0.560 120.083 119.600 -0.128 0.000 2.213 188 M HA -0.095 4.380 4.480 -0.009 0.000 0.263 188 M C 1.609 177.899 176.300 -0.015 0.000 1.062 188 M CA 1.116 56.396 55.300 -0.033 0.000 1.105 188 M CB -1.434 31.076 32.600 -0.149 0.000 1.385 188 M HN 0.222 nan 8.290 nan 0.000 0.417 189 S N -0.088 115.592 115.700 -0.032 0.000 2.634 189 S HA 0.151 4.616 4.470 -0.009 0.000 0.221 189 S C 0.502 175.113 174.600 0.020 0.000 0.952 189 S CA -0.048 58.140 58.200 -0.020 0.000 0.930 189 S CB 0.221 63.397 63.200 -0.040 0.000 0.780 189 S HN 0.364 nan 8.310 nan 0.000 0.498 190 K N 1.901 122.335 120.400 0.056 0.000 2.139 190 K HA 0.477 4.792 4.320 -0.009 0.000 0.243 190 K C 0.178 176.811 176.600 0.055 0.000 0.983 190 K CA -0.471 55.855 56.287 0.065 0.000 0.890 190 K CB 1.315 33.873 32.500 0.097 0.000 1.090 190 K HN 0.247 nan 8.250 nan 0.000 0.445 191 S N 0.523 116.246 115.700 0.038 0.000 2.713 191 S HA 0.247 4.712 4.470 -0.009 0.000 0.283 191 S C 1.371 175.968 174.600 -0.005 0.000 1.161 191 S CA -0.786 57.426 58.200 0.021 0.000 0.999 191 S CB 0.568 63.781 63.200 0.021 0.000 1.039 191 S HN 0.579 nan 8.310 nan 0.000 0.548 192 L N 0.334 121.549 121.223 -0.014 0.000 2.043 192 L HA -0.152 4.183 4.340 -0.009 0.000 0.212 192 L C 2.901 179.724 176.870 -0.078 0.000 1.075 192 L CA 2.139 56.974 54.840 -0.008 0.000 0.752 192 L CB -0.835 41.249 42.059 0.043 0.000 0.891 192 L HN 0.921 nan 8.230 nan 0.000 0.432 193 E N 1.070 121.154 120.200 -0.194 0.000 2.048 193 E HA -0.301 4.044 4.350 -0.009 0.000 0.202 193 E C 1.943 178.460 176.600 -0.138 0.000 1.021 193 E CA 2.283 58.523 56.400 -0.268 0.000 0.825 193 E CB -0.095 29.376 29.700 -0.382 0.000 0.756 193 E HN 0.658 nan 8.360 nan 0.000 0.454 194 E N -0.123 120.031 120.200 -0.076 0.000 2.285 194 E HA -0.085 4.260 4.350 -0.009 0.000 0.194 194 E C 2.131 178.723 176.600 -0.015 0.000 0.997 194 E CA 0.659 57.041 56.400 -0.031 0.000 0.845 194 E CB -0.147 29.552 29.700 -0.002 0.000 0.782 194 E HN 0.355 nan 8.360 nan 0.000 0.491 195 L N 0.277 121.492 121.223 -0.013 0.000 2.446 195 L HA 0.051 4.386 4.340 -0.009 0.000 0.219 195 L C 0.477 177.341 176.870 -0.011 0.000 1.116 195 L CA 0.127 54.959 54.840 -0.013 0.000 0.844 195 L CB -0.250 41.802 42.059 -0.012 0.000 0.970 195 L HN 0.093 nan 8.230 nan 0.000 0.457 196 Q N 0.884 120.684 119.800 -0.001 0.000 2.453 196 Q HA -0.182 4.153 4.340 -0.009 0.000 0.330 196 Q C -0.625 175.428 176.000 0.087 0.000 1.417 196 Q CA 0.415 56.245 55.803 0.046 0.000 0.902 196 Q CB -1.287 27.469 28.738 0.030 0.000 1.154 196 Q HN 0.445 nan 8.270 nan 0.000 0.395 197 I N 0.414 121.050 120.570 0.109 0.000 2.336 197 I HA 0.676 4.841 4.170 -0.009 0.000 0.292 197 I C 0.990 177.193 176.117 0.144 0.000 0.991 197 I CA 0.361 61.708 61.300 0.079 0.000 1.227 197 I CB 1.630 39.642 38.000 0.019 0.000 1.366 197 I HN 0.437 nan 8.210 nan 0.000 0.466 198 G N 3.877 112.678 108.800 0.001 0.000 2.408 198 G HA2 -0.051 3.903 3.960 -0.009 0.000 0.682 198 G HA3 -0.051 3.903 3.960 -0.009 0.000 0.682 198 G C -0.868 173.762 174.900 -0.450 0.000 1.303 198 G CA -1.027 43.932 45.100 -0.235 0.000 0.966 198 G HN 0.483 nan 8.290 nan 0.000 0.560 199 T N 0.421 114.556 114.554 -0.699 0.000 2.792 199 T HA 0.616 4.961 4.350 -0.009 0.000 0.280 199 T C -0.267 173.937 174.700 -0.826 0.000 0.990 199 T CA -0.078 61.707 62.100 -0.525 0.000 0.960 199 T CB 1.438 70.163 68.868 -0.238 0.000 0.939 199 T HN 0.520 nan 8.240 nan 0.000 0.439 200 Y N 0.739 121.042 120.300 0.005 0.000 2.588 200 Y HA 0.624 5.168 4.550 -0.010 0.000 0.247 200 Y C 0.855 176.761 175.900 0.011 0.000 1.157 200 Y CA -0.693 57.410 58.100 0.005 0.000 1.215 200 Y CB 0.773 39.232 38.460 -0.002 0.000 1.245 200 Y HN 0.770 nan 8.280 nan 0.000 0.534 201 A N -0.205 122.660 122.820 0.075 0.000 2.566 201 A HA 0.534 4.849 4.320 -0.009 0.000 0.292 201 A C -0.071 177.535 177.584 0.036 0.000 1.112 201 A CA -0.864 51.211 52.037 0.063 0.000 0.707 201 A CB 0.532 19.573 19.000 0.068 0.000 1.302 201 A HN 0.450 nan 8.150 nan 0.000 0.409 202 N N -0.492 118.232 118.700 0.041 0.000 2.727 202 N HA -0.139 4.596 4.740 -0.009 0.000 0.249 202 N C -0.390 175.141 175.510 0.034 0.000 1.048 202 N CA 0.353 53.433 53.050 0.050 0.000 0.714 202 N CB -1.039 37.490 38.487 0.070 0.000 0.959 202 N HN 0.518 nan 8.380 nan 0.000 0.544 203 I N 1.019 121.590 120.570 0.002 0.000 2.452 203 I HA 0.212 4.377 4.170 -0.009 0.000 0.287 203 I C 1.206 177.277 176.117 -0.077 0.000 1.079 203 I CA -0.213 61.069 61.300 -0.030 0.000 1.387 203 I CB 0.120 38.106 38.000 -0.024 0.000 1.404 203 I HN 0.168 nan 8.210 nan 0.000 0.522 204 A N 8.922 131.661 122.820 -0.135 0.000 2.409 204 A HA 0.703 5.018 4.320 -0.009 0.000 0.267 204 A C 0.046 177.515 177.584 -0.191 0.000 1.127 204 A CA -0.184 51.694 52.037 -0.265 0.000 0.795 204 A CB 0.392 19.120 19.000 -0.453 0.000 1.061 204 A HN 0.796 nan 8.150 nan 0.000 0.502 205 M N 2.105 121.593 119.600 -0.187 0.000 2.578 205 M HA 0.528 5.003 4.480 -0.009 0.000 0.276 205 M C -0.644 175.565 176.300 -0.153 0.000 1.245 205 M CA -0.738 54.483 55.300 -0.132 0.000 0.871 205 M CB 2.431 34.983 32.600 -0.081 0.000 1.722 205 M HN 0.678 nan 8.290 nan 0.000 0.473 206 V N -1.411 118.425 119.914 -0.132 0.000 3.156 206 V HA 0.764 4.878 4.120 -0.009 0.000 0.311 206 V C -1.041 174.988 176.094 -0.109 0.000 1.208 206 V CA -1.036 61.175 62.300 -0.149 0.000 1.063 206 V CB 2.283 33.984 31.823 -0.203 0.000 1.098 206 V HN 0.921 nan 8.190 nan 0.000 0.452 207 R N -0.206 120.225 120.500 -0.117 0.000 2.732 207 R HA 0.505 4.840 4.340 -0.009 0.000 0.278 207 R C 1.134 177.377 176.300 -0.095 0.000 0.976 207 R CA -0.095 55.953 56.100 -0.086 0.000 0.963 207 R CB 1.564 31.819 30.300 -0.074 0.000 1.150 207 R HN 0.911 nan 8.270 nan 0.000 0.478 208 T N 0.576 115.091 114.554 -0.066 0.000 2.731 208 T HA -0.298 4.047 4.350 -0.009 0.000 0.259 208 T C 1.668 176.316 174.700 -0.087 0.000 1.054 208 T CA 2.751 64.814 62.100 -0.062 0.000 1.158 208 T CB -0.405 68.440 68.868 -0.038 0.000 0.847 208 T HN 0.852 nan 8.240 nan 0.000 0.470 209 T N -1.144 113.357 114.554 -0.089 0.000 3.060 209 T HA 0.130 4.475 4.350 -0.009 0.000 0.249 209 T C 0.806 175.423 174.700 -0.139 0.000 1.079 209 T CA -0.025 62.017 62.100 -0.097 0.000 1.013 209 T CB -0.367 68.458 68.868 -0.070 0.000 0.975 209 T HN 0.261 nan 8.240 nan 0.000 0.518 210 T N 5.124 119.575 114.554 -0.171 0.000 2.822 210 T HA 0.174 4.519 4.350 -0.009 0.000 0.288 210 T C -2.448 172.069 174.700 -0.305 0.000 0.991 210 T CA -0.609 61.352 62.100 -0.232 0.000 1.176 210 T CB 0.300 69.023 68.868 -0.242 0.000 0.951 210 T HN 0.244 nan 8.240 nan 0.000 0.526 211 P HA 0.040 nan 4.420 nan 0.000 0.267 211 P C 1.125 178.120 177.300 -0.508 0.000 1.200 211 P CA -0.237 62.592 63.100 -0.452 0.000 0.772 211 P CB 0.472 31.715 31.700 -0.762 0.000 0.855 212 V N 2.714 122.419 119.914 -0.350 0.000 2.287 212 V HA -0.293 3.821 4.120 -0.009 0.000 0.248 212 V C 2.060 178.032 176.094 -0.202 0.000 1.053 212 V CA 2.335 64.472 62.300 -0.272 0.000 1.027 212 V CB -1.713 30.044 31.823 -0.111 0.000 0.646 212 V HN 0.657 nan 8.190 nan 0.000 0.447 213 Y N -0.396 119.772 120.300 -0.221 0.000 2.274 213 Y HA -0.135 4.410 4.550 -0.008 0.000 0.290 213 Y C 2.254 178.071 175.900 -0.138 0.000 1.145 213 Y CA 1.365 59.292 58.100 -0.288 0.000 1.203 213 Y CB -1.441 36.572 38.460 -0.746 0.000 0.984 213 Y HN 0.043 nan 8.280 nan 0.000 0.533 214 V N 1.383 120.918 119.914 -0.632 0.000 2.343 214 V HA -0.289 3.826 4.120 -0.009 0.000 0.247 214 V C 2.888 178.844 176.094 -0.230 0.000 1.051 214 V CA 1.792 63.870 62.300 -0.371 0.000 1.036 214 V CB -1.406 30.135 31.823 -0.471 0.000 0.654 214 V HN 0.649 nan 8.190 nan 0.000 0.451 215 A N -0.330 122.324 122.820 -0.277 0.000 1.972 215 A HA -0.148 4.167 4.320 -0.009 0.000 0.219 215 A C 2.224 179.712 177.584 -0.160 0.000 1.169 215 A CA 1.629 53.494 52.037 -0.287 0.000 0.635 215 A CB -0.474 18.347 19.000 -0.298 0.000 0.810 215 A HN 0.497 nan 8.150 nan 0.000 0.446 216 L N -0.848 120.424 121.223 0.082 0.000 1.994 216 L HA -0.168 4.167 4.340 -0.009 0.000 0.208 216 L C 2.906 179.821 176.870 0.076 0.000 1.071 216 L CA 1.417 56.396 54.840 0.231 0.000 0.745 216 L CB -1.172 41.020 42.059 0.221 0.000 0.892 216 L HN 0.498 nan 8.230 nan 0.000 0.431 217 G N 0.308 109.136 108.800 0.047 0.000 2.469 217 G HA2 -0.275 3.680 3.960 -0.009 0.000 0.220 217 G HA3 -0.275 3.680 3.960 -0.009 0.000 0.220 217 G C 1.553 176.418 174.900 -0.059 0.000 1.136 217 G CA 0.997 46.059 45.100 -0.064 0.000 0.759 217 G HN 0.312 nan 8.290 nan 0.000 0.562 218 I N -0.513 120.007 120.570 -0.084 0.000 2.252 218 I HA -0.044 4.121 4.170 -0.009 0.000 0.245 218 I C 2.474 178.564 176.117 -0.045 0.000 1.102 218 I CA 0.702 61.935 61.300 -0.112 0.000 1.385 218 I CB -0.272 37.534 38.000 -0.324 0.000 1.064 218 I HN 0.134 nan 8.210 nan 0.000 0.414 219 F N 0.144 120.088 119.950 -0.011 0.000 2.095 219 F HA -0.269 4.253 4.527 -0.009 0.000 0.298 219 F C 2.490 178.281 175.800 -0.015 0.000 1.104 219 F CA 1.280 59.276 58.000 -0.007 0.000 1.232 219 F CB -0.515 38.475 39.000 -0.017 0.000 0.987 219 F HN -0.159 nan 8.300 nan 0.000 0.475 220 V N -0.480 119.496 119.914 0.102 0.000 2.307 220 V HA -0.309 3.806 4.120 -0.009 0.000 0.245 220 V C 2.173 178.276 176.094 0.014 0.000 1.045 220 V CA 1.997 64.284 62.300 -0.022 0.000 1.024 220 V CB -0.692 30.964 31.823 -0.279 0.000 0.651 220 V HN 0.370 nan 8.190 nan 0.000 0.449 221 Q N -1.277 118.543 119.800 0.033 0.000 2.123 221 Q HA -0.135 4.200 4.340 -0.009 0.000 0.199 221 Q C 2.124 178.110 176.000 -0.023 0.000 0.966 221 Q CA 1.211 57.024 55.803 0.017 0.000 0.845 221 Q CB 0.062 28.820 28.738 0.034 0.000 0.907 221 Q HN 0.751 nan 8.270 nan 0.000 0.439 222 H N -0.539 118.539 119.070 0.014 0.000 2.595 222 H HA 0.203 4.754 4.556 -0.008 0.000 0.265 222 H C -0.220 175.141 175.328 0.056 0.000 0.953 222 H CA -0.003 56.059 56.048 0.025 0.000 1.197 222 H CB 0.611 30.375 29.762 0.002 0.000 1.438 222 H HN 0.125 nan 8.280 nan 0.000 0.531 223 R N 0.759 121.372 120.500 0.190 0.000 2.877 223 R HA -0.112 4.223 4.340 -0.009 0.000 0.275 223 R C -1.407 174.994 176.300 0.167 0.000 0.924 223 R CA 0.009 56.205 56.100 0.159 0.000 0.715 223 R CB -1.565 28.808 30.300 0.122 0.000 1.761 223 R HN -0.004 nan 8.270 nan 0.000 0.498 224 V N 0.870 120.905 119.914 0.200 0.000 2.851 224 V HA 0.166 4.281 4.120 -0.009 0.000 0.307 224 V C 1.045 177.257 176.094 0.196 0.000 1.129 224 V CA 0.086 62.488 62.300 0.171 0.000 0.932 224 V CB 2.371 34.284 31.823 0.149 0.000 1.024 224 V HN 0.626 nan 8.190 nan 0.000 0.426 225 S N 2.616 118.349 115.700 0.055 0.000 2.461 225 S HA 0.455 4.920 4.470 -0.009 0.000 0.228 225 S C 0.531 175.162 174.600 0.051 0.000 1.005 225 S CA 0.537 58.684 58.200 -0.089 0.000 0.942 225 S CB 0.337 63.310 63.200 -0.378 0.000 0.776 225 S HN 1.424 nan 8.310 nan 0.000 0.514 226 A N 0.444 123.385 122.820 0.202 0.000 2.609 226 A HA 0.770 5.085 4.320 -0.009 0.000 0.291 226 A C -1.688 176.007 177.584 0.185 0.000 1.096 226 A CA -0.944 51.244 52.037 0.251 0.000 0.684 226 A CB 0.985 20.050 19.000 0.108 0.000 1.282 226 A HN 0.301 nan 8.150 nan 0.000 0.412 227 L N 1.049 122.359 121.223 0.145 0.000 2.376 227 L HA 0.465 4.800 4.340 -0.009 0.000 0.275 227 L C -2.681 174.216 176.870 0.045 0.000 0.987 227 L CA -2.025 52.821 54.840 0.010 0.000 0.828 227 L CB 2.401 44.378 42.059 -0.137 0.000 1.249 227 L HN 0.370 nan 8.230 nan 0.000 0.409 228 P HA 0.066 nan 4.420 nan 0.000 0.271 228 P C -0.673 176.632 177.300 0.010 0.000 1.216 228 P CA -0.162 62.955 63.100 0.028 0.000 0.771 228 P CB 0.859 32.567 31.700 0.012 0.000 0.864 229 V N 4.980 124.912 119.914 0.030 0.000 2.383 229 V HA 0.325 4.439 4.120 -0.009 0.000 0.275 229 V C 0.682 176.781 176.094 0.009 0.000 1.036 229 V CA -0.367 61.935 62.300 0.003 0.000 0.889 229 V CB 1.128 32.957 31.823 0.010 0.000 0.985 229 V HN 0.396 nan 8.190 nan 0.000 0.459 230 V N 1.724 121.632 119.914 -0.010 0.000 3.019 230 V HA 0.853 4.968 4.120 -0.009 0.000 0.317 230 V C -0.326 175.765 176.094 -0.005 0.000 1.094 230 V CA -0.813 61.487 62.300 0.000 0.000 1.000 230 V CB 2.083 33.904 31.823 -0.003 0.000 1.060 230 V HN 0.800 nan 8.190 nan 0.000 0.443 231 D N 0.607 121.010 120.400 0.005 0.000 2.539 231 D HA 0.231 4.866 4.640 -0.009 0.000 0.280 231 D C 0.980 177.278 176.300 -0.003 0.000 1.208 231 D CA 0.151 54.152 54.000 0.002 0.000 1.088 231 D CB 0.317 41.124 40.800 0.012 0.000 1.149 231 D HN 0.780 nan 8.370 nan 0.000 0.596 232 E N -0.648 119.551 120.200 -0.003 0.000 2.274 232 E HA -0.137 4.208 4.350 -0.009 0.000 0.194 232 E C 1.070 177.669 176.600 -0.003 0.000 0.996 232 E CA 0.716 57.113 56.400 -0.006 0.000 0.840 232 E CB -0.291 29.405 29.700 -0.006 0.000 0.772 232 E HN 0.318 nan 8.360 nan 0.000 0.491 233 K N 0.181 120.582 120.400 0.002 0.000 2.410 233 K HA 0.143 4.457 4.320 -0.009 0.000 0.200 233 K C 0.592 177.199 176.600 0.012 0.000 1.023 233 K CA 0.354 56.643 56.287 0.003 0.000 1.149 233 K CB 0.758 33.257 32.500 -0.001 0.000 0.859 233 K HN 0.310 nan 8.250 nan 0.000 0.514 234 G N 2.329 111.136 108.800 0.012 0.000 2.179 234 G HA2 -0.324 3.631 3.960 -0.009 0.000 0.257 234 G HA3 -0.324 3.631 3.960 -0.009 0.000 0.257 234 G C -0.240 174.678 174.900 0.031 0.000 1.010 234 G CA 0.053 45.163 45.100 0.016 0.000 0.736 234 G HN 0.301 nan 8.290 nan 0.000 0.513 235 R N -0.581 119.941 120.500 0.036 0.000 2.390 235 R HA 0.467 4.802 4.340 -0.009 0.000 0.291 235 R C 0.558 176.884 176.300 0.044 0.000 1.070 235 R CA -0.410 55.721 56.100 0.051 0.000 1.014 235 R CB 1.756 32.091 30.300 0.058 0.000 1.007 235 R HN 0.187 nan 8.270 nan 0.000 0.466 236 V N 5.048 124.991 119.914 0.049 0.000 2.555 236 V HA 0.044 4.159 4.120 -0.009 0.000 0.286 236 V C 0.845 176.977 176.094 0.063 0.000 1.044 236 V CA 0.378 62.707 62.300 0.050 0.000 1.026 236 V CB 1.248 33.099 31.823 0.047 0.000 0.981 236 V HN 0.740 nan 8.190 nan 0.000 0.480 237 V N 2.045 122.003 119.914 0.072 0.000 3.485 237 V HA 0.585 4.700 4.120 -0.009 0.000 0.280 237 V C 0.337 176.519 176.094 0.147 0.000 1.495 237 V CA 0.359 62.716 62.300 0.096 0.000 1.018 237 V CB 0.539 32.406 31.823 0.073 0.000 0.818 237 V HN 0.791 nan 8.190 nan 0.000 0.436 238 D N -0.796 119.684 120.400 0.134 0.000 2.779 238 D HA 0.562 5.197 4.640 -0.009 0.000 0.331 238 D C -1.870 174.514 176.300 0.139 0.000 1.331 238 D CA -0.261 53.839 54.000 0.166 0.000 0.866 238 D CB 2.990 43.828 40.800 0.063 0.000 1.409 238 D HN 0.184 nan 8.370 nan 0.000 0.486 239 I N 1.178 121.827 120.570 0.132 0.000 2.607 239 I HA 0.428 4.593 4.170 -0.009 0.000 0.290 239 I C -2.014 174.196 176.117 0.155 0.000 1.129 239 I CA -0.541 60.842 61.300 0.139 0.000 1.042 239 I CB 1.869 39.968 38.000 0.165 0.000 1.242 239 I HN 0.321 nan 8.210 nan 0.000 0.421 240 Y N 6.682 127.010 120.300 0.047 0.000 2.388 240 Y HA 0.638 5.182 4.550 -0.009 0.000 0.328 240 Y C -0.285 175.760 175.900 0.242 0.000 0.963 240 Y CA -0.147 58.009 58.100 0.094 0.000 1.240 240 Y CB 1.316 39.810 38.460 0.056 0.000 1.118 240 Y HN 0.638 nan 8.280 nan 0.000 0.484 241 S N 4.040 119.635 115.700 -0.175 0.000 2.687 241 S HA 0.312 4.776 4.470 -0.009 0.000 0.283 241 S C 1.067 175.423 174.600 -0.407 0.000 1.170 241 S CA -0.663 57.464 58.200 -0.121 0.000 1.008 241 S CB 1.239 64.410 63.200 -0.047 0.000 1.026 241 S HN 0.903 nan 8.310 nan 0.000 0.541 242 K N 1.068 121.163 120.400 -0.508 0.000 2.074 242 K HA -0.147 4.168 4.320 -0.009 0.000 0.209 242 K C 1.726 178.132 176.600 -0.324 0.000 1.048 242 K CA 1.717 57.620 56.287 -0.639 0.000 0.926 242 K CB -0.432 31.737 32.500 -0.552 0.000 0.713 242 K HN 0.703 nan 8.250 nan 0.000 0.444 243 F N 2.987 122.751 119.950 -0.310 0.000 2.154 243 F HA -0.247 4.276 4.527 -0.007 0.000 0.301 243 F C 1.359 177.030 175.800 -0.214 0.000 1.087 243 F CA 1.661 59.532 58.000 -0.216 0.000 1.274 243 F CB -0.103 38.801 39.000 -0.160 0.000 1.009 243 F HN 0.037 nan 8.300 nan 0.000 0.485 244 D N -0.013 120.240 120.400 -0.245 0.000 2.392 244 D HA -0.077 4.558 4.640 -0.009 0.000 0.228 244 D C 2.214 178.318 176.300 -0.327 0.000 1.003 244 D CA 0.792 54.592 54.000 -0.333 0.000 0.917 244 D CB -0.025 40.527 40.800 -0.412 0.000 0.890 244 D HN 0.314 nan 8.370 nan 0.000 0.532 245 V N 0.752 120.478 119.914 -0.314 0.000 2.949 245 V HA -0.089 4.026 4.120 -0.009 0.000 0.245 245 V C 2.113 178.236 176.094 0.049 0.000 1.086 245 V CA 0.449 62.694 62.300 -0.093 0.000 1.097 245 V CB -0.164 31.594 31.823 -0.108 0.000 0.762 245 V HN 0.143 nan 8.190 nan 0.000 0.470 246 I N 0.629 121.090 120.570 -0.182 0.000 3.334 246 I HA -0.075 4.090 4.170 -0.009 0.000 0.282 246 I C 1.964 177.900 176.117 -0.302 0.000 1.313 246 I CA 1.253 62.338 61.300 -0.358 0.000 1.396 246 I CB -1.262 36.423 38.000 -0.526 0.000 1.054 246 I HN 0.342 nan 8.210 nan 0.000 0.495 247 N N 1.860 120.408 118.700 -0.254 0.000 2.289 247 N HA -0.180 4.555 4.740 -0.009 0.000 0.184 247 N C 1.527 177.004 175.510 -0.056 0.000 1.016 247 N CA 1.146 54.102 53.050 -0.158 0.000 0.872 247 N CB -0.001 38.424 38.487 -0.103 0.000 0.973 247 N HN 0.323 nan 8.380 nan 0.000 0.433 248 L N 1.114 122.342 121.223 0.009 0.000 2.549 248 L HA 0.062 4.397 4.340 -0.009 0.000 0.229 248 L C 2.170 178.996 176.870 -0.074 0.000 1.158 248 L CA 0.742 55.602 54.840 0.033 0.000 0.842 248 L CB -1.272 40.885 42.059 0.162 0.000 0.952 248 L HN 0.239 nan 8.230 nan 0.000 0.452 249 A N -1.410 121.369 122.820 -0.068 0.000 2.307 249 A HA 0.446 4.761 4.320 -0.009 0.000 0.218 249 A C 2.250 179.793 177.584 -0.069 0.000 1.228 249 A CA 0.746 52.713 52.037 -0.117 0.000 0.857 249 A CB -0.216 18.690 19.000 -0.157 0.000 0.897 249 A HN 0.267 nan 8.150 nan 0.000 0.495 250 A N 0.812 123.580 122.820 -0.088 0.000 1.878 250 A HA 0.078 4.392 4.320 -0.009 0.000 0.213 250 A C 1.097 178.700 177.584 0.032 0.000 1.192 250 A CA 0.700 52.725 52.037 -0.020 0.000 0.619 250 A CB -0.476 18.517 19.000 -0.013 0.000 0.837 250 A HN 0.688 nan 8.150 nan 0.000 0.446 251 E N 0.317 120.484 120.200 -0.056 0.000 2.415 251 E HA 0.124 4.469 4.350 -0.009 0.000 0.262 251 E C -0.632 175.894 176.600 -0.122 0.000 1.038 251 E CA -0.191 56.159 56.400 -0.082 0.000 0.921 251 E CB 0.419 30.046 29.700 -0.121 0.000 0.950 251 E HN 0.252 nan 8.360 nan 0.000 0.438 252 K N 1.430 121.784 120.400 -0.076 0.000 2.708 252 K HA 0.036 4.350 4.320 -0.009 0.000 0.219 252 K C 0.483 177.046 176.600 -0.061 0.000 1.068 252 K CA 0.531 56.770 56.287 -0.081 0.000 1.212 252 K CB 0.141 32.609 32.500 -0.053 0.000 0.978 252 K HN 0.732 nan 8.250 nan 0.000 0.475 253 T N -4.677 109.830 114.554 -0.078 0.000 3.280 253 T HA 0.047 4.392 4.350 -0.009 0.000 0.256 253 T C 0.931 175.697 174.700 0.110 0.000 0.995 253 T CA -0.054 62.050 62.100 0.006 0.000 1.144 253 T CB -0.178 68.693 68.868 0.005 0.000 1.140 253 T HN 0.274 nan 8.240 nan 0.000 0.423 254 Y N 1.458 121.760 120.300 0.003 0.000 4.174 254 Y HA -0.307 4.238 4.550 -0.009 0.000 0.342 254 Y C 1.326 177.254 175.900 0.047 0.000 1.178 254 Y CA 1.086 59.183 58.100 -0.004 0.000 1.879 254 Y CB -1.954 36.445 38.460 -0.102 0.000 0.896 254 Y HN 0.364 nan 8.280 nan 0.000 0.429 255 N N 0.780 119.602 118.700 0.203 0.000 2.494 255 N HA -0.030 4.705 4.740 -0.009 0.000 0.182 255 N C 0.341 175.927 175.510 0.127 0.000 1.076 255 N CA 0.280 53.440 53.050 0.183 0.000 0.908 255 N CB -0.128 38.443 38.487 0.139 0.000 0.967 255 N HN 0.356 nan 8.380 nan 0.000 0.449 256 N N 1.231 119.981 118.700 0.083 0.000 2.683 256 N HA 0.052 4.786 4.740 -0.009 0.000 0.256 256 N C 0.347 175.887 175.510 0.051 0.000 1.270 256 N CA 0.179 53.256 53.050 0.044 0.000 0.954 256 N CB 0.237 38.719 38.487 -0.008 0.000 1.289 256 N HN 0.358 nan 8.380 nan 0.000 0.508 257 L N -0.642 120.629 121.223 0.080 0.000 2.585 257 L HA 0.092 4.427 4.340 -0.009 0.000 0.226 257 L C 1.153 178.103 176.870 0.133 0.000 1.113 257 L CA 0.323 55.202 54.840 0.065 0.000 0.876 257 L CB 0.160 42.227 42.059 0.012 0.000 1.072 257 L HN -0.032 nan 8.230 nan 0.000 0.468 258 D N 0.439 120.928 120.400 0.148 0.000 2.347 258 D HA -0.010 4.625 4.640 -0.009 0.000 0.213 258 D C 1.001 177.373 176.300 0.120 0.000 0.985 258 D CA 0.488 54.636 54.000 0.246 0.000 0.879 258 D CB 0.192 41.096 40.800 0.174 0.000 0.919 258 D HN 0.211 nan 8.370 nan 0.000 0.526 259 V N 0.095 120.032 119.914 0.038 0.000 3.096 259 V HA 0.202 4.317 4.120 -0.009 0.000 0.306 259 V C 0.861 176.908 176.094 -0.079 0.000 1.088 259 V CA -1.127 61.162 62.300 -0.018 0.000 1.129 259 V CB 1.035 32.840 31.823 -0.029 0.000 1.014 259 V HN 0.090 nan 8.190 nan 0.000 0.486 260 S N 2.179 117.825 115.700 -0.091 0.000 2.589 260 S HA 0.137 4.602 4.470 -0.009 0.000 0.265 260 S C 0.885 175.376 174.600 -0.182 0.000 1.342 260 S CA 0.319 58.436 58.200 -0.138 0.000 1.005 260 S CB 1.275 64.413 63.200 -0.104 0.000 0.909 260 S HN 1.219 nan 8.310 nan 0.000 0.555 261 V N 2.648 122.410 119.914 -0.254 0.000 2.515 261 V HA -0.106 4.009 4.120 -0.009 0.000 0.250 261 V C 2.518 178.491 176.094 -0.201 0.000 1.058 261 V CA 2.628 64.713 62.300 -0.359 0.000 1.064 261 V CB -1.276 30.268 31.823 -0.464 0.000 0.675 261 V HN 1.128 nan 8.190 nan 0.000 0.461 262 T N -0.443 114.032 114.554 -0.132 0.000 2.674 262 T HA -0.250 4.095 4.350 -0.009 0.000 0.265 262 T C 1.906 176.572 174.700 -0.057 0.000 1.039 262 T CA 2.130 64.184 62.100 -0.076 0.000 1.150 262 T CB -0.212 68.623 68.868 -0.055 0.000 0.864 262 T HN 0.453 nan 8.240 nan 0.000 0.427 263 K N 0.720 121.083 120.400 -0.060 0.000 2.097 263 K HA -0.015 4.300 4.320 -0.009 0.000 0.206 263 K C 2.415 178.997 176.600 -0.030 0.000 1.049 263 K CA 1.151 57.413 56.287 -0.042 0.000 0.933 263 K CB -0.304 32.169 32.500 -0.045 0.000 0.717 263 K HN 0.273 nan 8.250 nan 0.000 0.442 264 A N 0.827 123.623 122.820 -0.040 0.000 1.940 264 A HA -0.139 4.176 4.320 -0.009 0.000 0.219 264 A C 2.019 179.655 177.584 0.088 0.000 1.176 264 A CA 1.345 53.393 52.037 0.019 0.000 0.631 264 A CB -0.532 18.474 19.000 0.010 0.000 0.814 264 A HN 0.321 nan 8.150 nan 0.000 0.446 265 L N -1.051 120.207 121.223 0.058 0.000 2.313 265 L HA -0.148 4.187 4.340 -0.009 0.000 0.214 265 L C 2.652 179.507 176.870 -0.026 0.000 1.119 265 L CA 0.750 55.609 54.840 0.032 0.000 0.809 265 L CB -0.410 41.638 42.059 -0.018 0.000 0.933 265 L HN 0.465 nan 8.230 nan 0.000 0.449 266 Q N -0.812 118.981 119.800 -0.012 0.000 2.248 266 Q HA -0.259 4.076 4.340 -0.009 0.000 0.208 266 Q C 1.778 177.791 176.000 0.021 0.000 0.984 266 Q CA 1.264 57.056 55.803 -0.018 0.000 0.875 266 Q CB -0.172 28.567 28.738 0.001 0.000 0.910 266 Q HN 0.561 nan 8.270 nan 0.000 0.433 267 H N 0.167 119.200 119.070 -0.061 0.000 2.556 267 H HA 0.088 4.639 4.556 -0.008 0.000 0.268 267 H C 0.199 175.489 175.328 -0.064 0.000 0.996 267 H CA -0.311 55.703 56.048 -0.057 0.000 1.157 267 H CB 0.346 30.083 29.762 -0.043 0.000 1.355 267 H HN 0.073 nan 8.280 nan 0.000 0.597 268 R N 0.957 121.427 120.500 -0.050 0.000 2.758 268 R HA -0.064 4.271 4.340 -0.009 0.000 0.263 268 R C 0.095 176.339 176.300 -0.093 0.000 1.010 268 R CA 0.218 56.283 56.100 -0.057 0.000 1.114 268 R CB 0.552 30.814 30.300 -0.063 0.000 0.985 268 R HN 0.073 nan 8.270 nan 0.000 0.439 269 S N 2.449 118.134 115.700 -0.026 0.000 2.513 269 S HA 0.201 4.666 4.470 -0.009 0.000 0.276 269 S C -0.963 173.661 174.600 0.040 0.000 1.254 269 S CA -0.250 57.904 58.200 -0.077 0.000 1.053 269 S CB 0.182 63.347 63.200 -0.058 0.000 0.958 269 S HN 0.642 nan 8.310 nan 0.000 0.491 270 H N 0.557 119.640 119.070 0.022 0.000 4.861 270 H HA -0.192 4.360 4.556 -0.008 0.000 0.261 270 H C -0.984 174.393 175.328 0.082 0.000 0.539 270 H CA 0.511 56.603 56.048 0.073 0.000 0.738 270 H CB -0.922 28.894 29.762 0.090 0.000 0.876 270 H HN 0.742 nan 8.280 nan 0.000 0.310 271 Y N -0.425 120.008 120.300 0.222 0.000 2.230 271 Y HA 0.338 4.884 4.550 -0.007 0.000 0.354 271 Y C 0.480 176.544 175.900 0.272 0.000 1.343 271 Y CA 0.117 58.334 58.100 0.195 0.000 1.693 271 Y CB 0.609 39.147 38.460 0.130 0.000 1.553 271 Y HN 0.411 nan 8.280 nan 0.000 0.599 272 F N 1.689 121.867 119.950 0.379 0.000 2.941 272 F HA 0.237 4.762 4.527 -0.004 0.000 0.359 272 F C -0.338 175.583 175.800 0.202 0.000 1.231 272 F CA -1.014 57.103 58.000 0.194 0.000 1.089 272 F CB 0.841 39.892 39.000 0.084 0.000 1.407 272 F HN 0.399 nan 8.300 nan 0.000 0.538 273 E N 4.543 124.577 120.200 -0.277 0.000 2.330 273 E HA 0.444 4.789 4.350 -0.009 0.000 0.210 273 E C 0.698 177.046 176.600 -0.419 0.000 1.256 273 E CA 0.788 57.042 56.400 -0.244 0.000 1.346 273 E CB -0.603 29.004 29.700 -0.155 0.000 1.308 273 E HN 0.985 nan 8.360 nan 0.000 0.441 274 G N -0.682 107.682 108.800 -0.726 0.000 2.781 274 G HA2 -0.237 3.717 3.960 -0.009 0.000 0.683 274 G HA3 -0.237 3.717 3.960 -0.009 0.000 0.683 274 G C -0.328 174.132 174.900 -0.734 0.000 1.390 274 G CA -0.496 44.280 45.100 -0.540 0.000 0.850 274 G HN 0.729 nan 8.290 nan 0.000 0.557 275 V N 0.803 120.611 119.914 -0.177 0.000 2.715 275 V HA 0.607 4.722 4.120 -0.009 0.000 0.299 275 V C 0.872 176.918 176.094 -0.080 0.000 1.054 275 V CA -0.366 61.932 62.300 -0.003 0.000 1.077 275 V CB 0.873 32.796 31.823 0.167 0.000 0.972 275 V HN 0.856 nan 8.190 nan 0.000 0.484 276 L N 7.525 128.710 121.223 -0.062 0.000 2.313 276 L HA 0.451 4.786 4.340 -0.009 0.000 0.282 276 L C 0.467 177.295 176.870 -0.069 0.000 1.092 276 L CA 0.412 55.207 54.840 -0.076 0.000 0.831 276 L CB 0.560 42.580 42.059 -0.065 0.000 1.159 276 L HN 0.728 nan 8.230 nan 0.000 0.442 277 K N 2.552 122.887 120.400 -0.110 0.000 2.346 277 K HA 0.853 5.168 4.320 -0.009 0.000 0.238 277 K C -0.882 175.573 176.600 -0.242 0.000 1.039 277 K CA -0.706 55.482 56.287 -0.164 0.000 0.861 277 K CB 2.090 34.469 32.500 -0.201 0.000 1.278 277 K HN 0.753 nan 8.250 nan 0.000 0.460 278 C N -1.845 117.254 119.300 -0.334 0.000 3.314 278 C HA 0.638 5.093 4.460 -0.009 0.000 0.344 278 C C -1.587 173.078 174.990 -0.542 0.000 1.461 278 C CA -1.164 57.610 59.018 -0.407 0.000 1.249 278 C CB -0.053 27.602 27.740 -0.141 0.000 1.632 278 C HN 0.797 nan 8.230 nan 0.000 0.452 279 Y N -0.126 120.199 120.300 0.042 0.000 2.562 279 Y HA 0.584 5.128 4.550 -0.012 0.000 0.343 279 Y C 1.260 177.179 175.900 0.033 0.000 1.025 279 Y CA -1.056 57.076 58.100 0.054 0.000 1.082 279 Y CB 1.234 39.735 38.460 0.068 0.000 1.264 279 Y HN 0.666 nan 8.280 nan 0.000 0.478 280 L N 0.971 122.283 121.223 0.149 0.000 2.263 280 L HA -0.224 4.111 4.340 -0.009 0.000 0.216 280 L C 1.322 178.055 176.870 -0.228 0.000 1.111 280 L CA 1.489 56.257 54.840 -0.121 0.000 0.773 280 L CB -0.202 41.652 42.059 -0.343 0.000 0.906 280 L HN 0.774 nan 8.230 nan 0.000 0.439 281 H N -1.134 117.976 119.070 0.067 0.000 2.652 281 H HA 0.210 4.761 4.556 -0.009 0.000 0.274 281 H C 0.157 175.511 175.328 0.043 0.000 1.021 281 H CA -0.228 55.837 56.048 0.029 0.000 1.187 281 H CB 0.386 30.147 29.762 -0.001 0.000 1.505 281 H HN 0.402 nan 8.280 nan 0.000 0.530 282 E N 2.277 122.573 120.200 0.160 0.000 2.392 282 E HA 0.023 4.367 4.350 -0.009 0.000 0.264 282 E C 0.565 177.204 176.600 0.065 0.000 1.024 282 E CA 0.026 56.494 56.400 0.113 0.000 0.903 282 E CB 1.024 30.796 29.700 0.119 0.000 0.963 282 E HN 0.236 nan 8.360 nan 0.000 0.432 283 T N 0.071 114.653 114.554 0.047 0.000 2.900 283 T HA 0.027 4.372 4.350 -0.009 0.000 0.307 283 T C 1.337 176.054 174.700 0.028 0.000 1.065 283 T CA -0.675 61.444 62.100 0.032 0.000 1.105 283 T CB 0.720 69.594 68.868 0.010 0.000 0.979 283 T HN 0.464 nan 8.240 nan 0.000 0.544 284 L N 0.770 122.016 121.223 0.038 0.000 2.043 284 L HA -0.159 4.176 4.340 -0.009 0.000 0.212 284 L C 2.876 179.757 176.870 0.019 0.000 1.075 284 L CA 2.510 57.372 54.840 0.037 0.000 0.752 284 L CB -0.615 41.492 42.059 0.081 0.000 0.891 284 L HN 1.050 nan 8.230 nan 0.000 0.432 285 E N -0.226 119.978 120.200 0.006 0.000 2.058 285 E HA -0.268 4.077 4.350 -0.009 0.000 0.194 285 E C 2.047 178.631 176.600 -0.027 0.000 0.997 285 E CA 1.496 57.881 56.400 -0.026 0.000 0.801 285 E CB -0.086 29.562 29.700 -0.086 0.000 0.746 285 E HN 0.546 nan 8.360 nan 0.000 0.450 286 A N 0.384 123.193 122.820 -0.019 0.000 1.933 286 A HA -0.147 4.168 4.320 -0.009 0.000 0.218 286 A C 2.100 179.680 177.584 -0.005 0.000 1.175 286 A CA 1.428 53.458 52.037 -0.011 0.000 0.628 286 A CB -0.492 18.512 19.000 0.006 0.000 0.814 286 A HN 0.335 nan 8.150 nan 0.000 0.444 287 I N -0.296 120.274 120.570 -0.000 0.000 2.286 287 I HA -0.176 3.989 4.170 -0.009 0.000 0.245 287 I C 2.257 178.367 176.117 -0.013 0.000 1.104 287 I CA 0.936 62.232 61.300 -0.006 0.000 1.397 287 I CB -0.215 37.785 38.000 -0.000 0.000 1.072 287 I HN 0.300 nan 8.210 nan 0.000 0.417 288 I N 0.504 121.069 120.570 -0.008 0.000 2.179 288 I HA -0.320 3.845 4.170 -0.009 0.000 0.242 288 I C 2.094 178.209 176.117 -0.004 0.000 1.088 288 I CA 1.263 62.560 61.300 -0.005 0.000 1.357 288 I CB -0.470 37.536 38.000 0.010 0.000 1.051 288 I HN 0.287 nan 8.210 nan 0.000 0.409 289 N N 0.637 119.332 118.700 -0.008 0.000 2.104 289 N HA -0.218 4.516 4.740 -0.009 0.000 0.190 289 N C 1.853 177.354 175.510 -0.015 0.000 1.024 289 N CA 1.206 54.249 53.050 -0.011 0.000 0.853 289 N CB -0.460 38.017 38.487 -0.018 0.000 1.008 289 N HN 0.304 nan 8.380 nan 0.000 0.424 290 R N 0.075 120.564 120.500 -0.018 0.000 2.066 290 R HA -0.031 4.304 4.340 -0.009 0.000 0.232 290 R C 1.789 178.072 176.300 -0.028 0.000 1.131 290 R CA 0.828 56.913 56.100 -0.025 0.000 0.955 290 R CB -0.297 29.986 30.300 -0.028 0.000 0.851 290 R HN 0.049 nan 8.270 nan 0.000 0.432 291 L N 0.425 121.632 121.223 -0.027 0.000 1.989 291 L HA -0.165 4.170 4.340 -0.009 0.000 0.211 291 L C 2.359 179.216 176.870 -0.021 0.000 1.071 291 L CA 1.468 56.290 54.840 -0.030 0.000 0.749 291 L CB -0.895 41.143 42.059 -0.035 0.000 0.890 291 L HN 0.068 nan 8.230 nan 0.000 0.431 292 V N 0.634 120.542 119.914 -0.011 0.000 2.255 292 V HA -0.309 3.806 4.120 -0.009 0.000 0.247 292 V C 2.530 178.619 176.094 -0.008 0.000 1.051 292 V CA 2.107 64.407 62.300 -0.000 0.000 1.018 292 V CB -0.803 31.025 31.823 0.009 0.000 0.641 292 V HN 0.683 nan 8.190 nan 0.000 0.445 293 E N 0.818 121.008 120.200 -0.016 0.000 2.358 293 E HA -0.068 4.277 4.350 -0.009 0.000 0.195 293 E C 1.898 178.481 176.600 -0.029 0.000 1.010 293 E CA 1.162 57.549 56.400 -0.021 0.000 0.856 293 E CB -0.173 29.513 29.700 -0.023 0.000 0.795 293 E HN 0.535 nan 8.360 nan 0.000 0.504 294 A N 1.278 124.079 122.820 -0.032 0.000 2.123 294 A HA -0.023 4.292 4.320 -0.009 0.000 0.214 294 A C 0.633 178.192 177.584 -0.041 0.000 1.152 294 A CA 0.537 52.550 52.037 -0.041 0.000 0.728 294 A CB -0.277 18.697 19.000 -0.043 0.000 0.814 294 A HN 0.331 nan 8.150 nan 0.000 0.464 295 E N -1.344 118.838 120.200 -0.031 0.000 2.389 295 E HA -0.143 4.202 4.350 -0.009 0.000 0.243 295 E C -0.538 176.041 176.600 -0.035 0.000 1.154 295 E CA 0.564 56.947 56.400 -0.028 0.000 0.723 295 E CB -1.707 27.971 29.700 -0.036 0.000 1.261 295 E HN 0.322 nan 8.360 nan 0.000 0.390 296 V N -0.833 119.065 119.914 -0.025 0.000 3.001 296 V HA 0.267 4.382 4.120 -0.009 0.000 0.314 296 V C 0.749 176.851 176.094 0.014 0.000 1.099 296 V CA -0.253 62.041 62.300 -0.011 0.000 0.989 296 V CB 1.970 33.785 31.823 -0.013 0.000 1.040 296 V HN 0.378 nan 8.190 nan 0.000 0.434 297 H N 2.981 122.021 119.070 -0.050 0.000 2.470 297 H HA 0.263 4.814 4.556 -0.009 0.000 0.289 297 H C 0.799 176.101 175.328 -0.044 0.000 1.033 297 H CA 1.006 57.026 56.048 -0.046 0.000 1.331 297 H CB 0.227 29.947 29.762 -0.070 0.000 1.414 297 H HN 0.473 nan 8.280 nan 0.000 0.545 298 R N 0.130 120.664 120.500 0.056 0.000 2.692 298 R HA 0.234 4.569 4.340 -0.009 0.000 0.269 298 R C -2.075 174.225 176.300 0.000 0.000 1.030 298 R CA -0.799 55.309 56.100 0.012 0.000 0.882 298 R CB 0.482 30.816 30.300 0.057 0.000 1.250 298 R HN 0.136 nan 8.270 nan 0.000 0.465 299 L N 1.474 122.683 121.223 -0.022 0.000 2.322 299 L HA 0.528 4.863 4.340 -0.009 0.000 0.279 299 L C 0.042 176.896 176.870 -0.027 0.000 1.036 299 L CA -1.509 53.313 54.840 -0.030 0.000 0.807 299 L CB 2.020 44.051 42.059 -0.047 0.000 1.226 299 L HN 0.283 nan 8.230 nan 0.000 0.433 300 V N 3.557 123.456 119.914 -0.026 0.000 2.455 300 V HA 0.115 4.230 4.120 -0.009 0.000 0.273 300 V C 0.382 176.453 176.094 -0.039 0.000 1.045 300 V CA -0.545 61.742 62.300 -0.021 0.000 0.976 300 V CB 1.275 33.097 31.823 -0.002 0.000 0.993 300 V HN 0.404 nan 8.190 nan 0.000 0.475 301 V N 6.392 126.303 119.914 -0.006 0.000 2.555 301 V HA 0.338 4.452 4.120 -0.009 0.000 0.286 301 V C 0.256 176.376 176.094 0.044 0.000 1.044 301 V CA 0.078 62.398 62.300 0.034 0.000 1.026 301 V CB 1.326 33.257 31.823 0.180 0.000 0.981 301 V HN 0.605 nan 8.190 nan 0.000 0.480 302 V N 3.896 123.818 119.914 0.013 0.000 3.102 302 V HA 0.544 4.659 4.120 -0.009 0.000 0.312 302 V C -0.666 175.545 176.094 0.194 0.000 1.135 302 V CA -0.642 61.693 62.300 0.058 0.000 1.022 302 V CB 2.566 34.372 31.823 -0.029 0.000 1.056 302 V HN 1.080 nan 8.190 nan 0.000 0.436 303 D N 1.218 121.736 120.400 0.197 0.000 2.564 303 D HA 0.246 4.881 4.640 -0.009 0.000 0.273 303 D C 0.703 177.108 176.300 0.176 0.000 1.192 303 D CA -0.384 53.740 54.000 0.208 0.000 1.080 303 D CB 0.757 41.650 40.800 0.155 0.000 1.160 303 D HN 0.387 nan 8.370 nan 0.000 0.607 304 E N -1.099 119.087 120.200 -0.023 0.000 2.233 304 E HA -0.193 4.152 4.350 -0.009 0.000 0.199 304 E C 0.977 177.387 176.600 -0.316 0.000 1.004 304 E CA 1.514 57.748 56.400 -0.277 0.000 0.819 304 E CB -0.218 29.151 29.700 -0.552 0.000 0.738 304 E HN 0.436 nan 8.360 nan 0.000 0.478 305 H N -0.891 118.230 119.070 0.084 0.000 2.592 305 H HA 0.158 4.710 4.556 -0.008 0.000 0.279 305 H C -0.141 175.232 175.328 0.074 0.000 1.089 305 H CA 0.277 56.365 56.048 0.066 0.000 1.150 305 H CB 0.753 30.542 29.762 0.045 0.000 1.575 305 H HN 0.026 nan 8.280 nan 0.000 0.547 306 D N 0.142 120.642 120.400 0.167 0.000 3.028 306 D HA -0.143 4.492 4.640 -0.009 0.000 0.207 306 D C 0.101 176.464 176.300 0.105 0.000 1.100 306 D CA 0.429 54.502 54.000 0.123 0.000 0.995 306 D CB -1.479 39.381 40.800 0.099 0.000 1.108 306 D HN 0.116 nan 8.370 nan 0.000 0.421 307 V N 1.024 121.014 119.914 0.126 0.000 2.637 307 V HA 0.178 4.292 4.120 -0.009 0.000 0.296 307 V C 1.219 177.366 176.094 0.087 0.000 1.046 307 V CA -0.362 61.997 62.300 0.097 0.000 1.066 307 V CB 1.541 33.427 31.823 0.104 0.000 0.968 307 V HN 0.157 nan 8.190 nan 0.000 0.483 308 V N 4.232 124.185 119.914 0.065 0.000 2.508 308 V HA 0.361 4.476 4.120 -0.009 0.000 0.281 308 V C 0.680 176.821 176.094 0.078 0.000 1.041 308 V CA 0.066 62.403 62.300 0.061 0.000 1.016 308 V CB 0.766 32.611 31.823 0.036 0.000 0.984 308 V HN 0.912 nan 8.190 nan 0.000 0.478 309 K N 3.931 124.395 120.400 0.107 0.000 2.391 309 K HA 0.512 4.827 4.320 -0.009 0.000 0.197 309 K C 0.661 177.401 176.600 0.233 0.000 1.087 309 K CA 0.528 56.908 56.287 0.154 0.000 1.012 309 K CB 1.147 33.741 32.500 0.157 0.000 0.925 309 K HN 1.042 nan 8.250 nan 0.000 0.547 310 G N 0.612 109.502 108.800 0.150 0.000 2.335 310 G HA2 0.377 4.332 3.960 -0.009 0.000 0.291 310 G HA3 0.377 4.332 3.960 -0.009 0.000 0.291 310 G C -1.954 172.892 174.900 -0.090 0.000 1.261 310 G CA -0.825 44.271 45.100 -0.006 0.000 0.871 310 G HN -0.021 nan 8.290 nan 0.000 0.491 311 I N -0.370 120.048 120.570 -0.252 0.000 2.722 311 I HA 0.589 4.754 4.170 -0.009 0.000 0.295 311 I C -1.027 174.965 176.117 -0.209 0.000 1.161 311 I CA -1.071 60.131 61.300 -0.163 0.000 1.032 311 I CB 2.594 40.533 38.000 -0.102 0.000 1.244 311 I HN 0.465 nan 8.210 nan 0.000 0.421 312 V N 5.886 125.736 119.914 -0.106 0.000 2.409 312 V HA 0.639 4.754 4.120 -0.009 0.000 0.290 312 V C -0.444 175.608 176.094 -0.069 0.000 1.017 312 V CA 0.020 62.268 62.300 -0.087 0.000 0.841 312 V CB 1.681 33.482 31.823 -0.036 0.000 1.003 312 V HN 0.780 nan 8.190 nan 0.000 0.426 313 S N 5.409 121.061 115.700 -0.079 0.000 2.718 313 S HA 0.543 5.008 4.470 -0.009 0.000 0.300 313 S C 1.059 175.551 174.600 -0.181 0.000 1.117 313 S CA -0.669 57.474 58.200 -0.095 0.000 1.002 313 S CB 1.745 64.933 63.200 -0.020 0.000 1.092 313 S HN 0.708 nan 8.310 nan 0.000 0.542 314 L N 2.171 123.183 121.223 -0.352 0.000 2.042 314 L HA -0.106 4.229 4.340 -0.009 0.000 0.210 314 L C 2.766 179.471 176.870 -0.275 0.000 1.076 314 L CA 1.527 56.169 54.840 -0.330 0.000 0.749 314 L CB -0.864 40.919 42.059 -0.460 0.000 0.893 314 L HN 0.701 nan 8.230 nan 0.000 0.432 315 S N -0.261 115.197 115.700 -0.403 0.000 2.359 315 S HA -0.216 4.249 4.470 -0.009 0.000 0.224 315 S C 1.551 176.084 174.600 -0.112 0.000 1.035 315 S CA 1.542 59.568 58.200 -0.290 0.000 1.018 315 S CB -0.443 62.616 63.200 -0.234 0.000 0.876 315 S HN 0.456 nan 8.310 nan 0.000 0.448 316 D N 1.534 121.872 120.400 -0.104 0.000 2.092 316 D HA -0.074 4.561 4.640 -0.009 0.000 0.193 316 D C 1.948 178.205 176.300 -0.072 0.000 0.994 316 D CA 1.068 55.023 54.000 -0.075 0.000 0.828 316 D CB -0.404 40.351 40.800 -0.075 0.000 0.963 316 D HN 0.363 nan 8.370 nan 0.000 0.450 317 I N 0.261 120.784 120.570 -0.078 0.000 2.179 317 I HA -0.257 3.908 4.170 -0.009 0.000 0.242 317 I C 2.316 178.389 176.117 -0.073 0.000 1.088 317 I CA 0.600 61.853 61.300 -0.077 0.000 1.357 317 I CB -0.108 37.849 38.000 -0.070 0.000 1.051 317 I HN -0.030 nan 8.210 nan 0.000 0.409 318 L N 0.353 121.558 121.223 -0.030 0.000 2.093 318 L HA -0.221 4.114 4.340 -0.009 0.000 0.208 318 L C 2.582 179.435 176.870 -0.028 0.000 1.085 318 L CA 1.668 56.510 54.840 0.004 0.000 0.755 318 L CB -0.800 41.327 42.059 0.114 0.000 0.904 318 L HN 0.288 nan 8.230 nan 0.000 0.435 319 Q N -0.778 119.003 119.800 -0.032 0.000 2.124 319 Q HA -0.196 4.138 4.340 -0.009 0.000 0.202 319 Q C 2.169 178.124 176.000 -0.074 0.000 0.977 319 Q CA 1.829 57.603 55.803 -0.049 0.000 0.850 319 Q CB -0.080 28.634 28.738 -0.040 0.000 0.901 319 Q HN 0.478 nan 8.270 nan 0.000 0.429 320 A N 0.587 123.349 122.820 -0.097 0.000 1.873 320 A HA -0.092 4.223 4.320 -0.009 0.000 0.215 320 A C 2.032 179.496 177.584 -0.199 0.000 1.186 320 A CA 1.167 53.115 52.037 -0.149 0.000 0.616 320 A CB -0.697 18.207 19.000 -0.161 0.000 0.823 320 A HN 0.463 nan 8.150 nan 0.000 0.442 321 L N -0.853 120.259 121.223 -0.184 0.000 2.265 321 L HA -0.098 4.237 4.340 -0.009 0.000 0.215 321 L C 2.309 179.153 176.870 -0.043 0.000 1.117 321 L CA 0.734 55.459 54.840 -0.191 0.000 0.782 321 L CB -0.258 41.668 42.059 -0.221 0.000 0.914 321 L HN 0.320 nan 8.230 nan 0.000 0.441 322 V N -0.478 119.415 119.914 -0.035 0.000 2.949 322 V HA 0.003 4.118 4.120 -0.009 0.000 0.245 322 V C 1.695 177.820 176.094 0.051 0.000 1.086 322 V CA 0.583 62.889 62.300 0.010 0.000 1.097 322 V CB 0.407 32.147 31.823 -0.138 0.000 0.762 322 V HN 0.290 nan 8.190 nan 0.000 0.470 323 L N 0.837 122.055 121.223 -0.009 0.000 2.672 323 L HA 0.241 4.575 4.340 -0.009 0.000 0.236 323 L C 0.291 177.152 176.870 -0.015 0.000 1.186 323 L CA 0.182 55.027 54.840 0.008 0.000 0.977 323 L CB -0.877 41.171 42.059 -0.019 0.000 1.203 323 L HN 0.353 nan 8.230 nan 0.000 0.448 324 T N 0.263 114.806 114.554 -0.019 0.000 0.709 324 T HA -0.119 4.226 4.350 -0.009 0.000 0.756 324 T C 0.844 175.343 174.700 -0.335 0.000 0.989 324 T CA 0.135 62.187 62.100 -0.081 0.000 3.990 324 T CB -0.781 68.099 68.868 0.021 0.000 2.255 324 T HN 0.704 nan 8.240 nan 0.000 0.391 325 G N 2.620 110.970 108.800 -0.749 0.000 2.937 325 G HA2 0.327 4.282 3.960 -0.009 0.000 0.313 325 G HA3 0.327 4.282 3.960 -0.009 0.000 0.313 325 G C 1.191 175.667 174.900 -0.708 0.000 0.257 325 G CA 0.935 45.265 45.100 -1.284 0.000 1.209 325 G HN 2.310 nan 8.290 nan 0.000 0.211 326 G N 0.000 108.562 108.800 -0.396 0.000 5.446 326 G HA2 0.000 3.955 3.960 -0.009 0.000 0.244 326 G HA3 0.000 3.955 3.960 -0.009 0.000 0.244 326 G CA 0.000 44.982 45.100 -0.197 0.000 0.502 326 G HN 0.000 nan 8.290 nan 0.000 0.925