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 2v92_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 0.000 174.800 174.600 0.333 0.000 1.055 23 S CA 0.000 58.317 58.200 0.195 0.000 1.107 23 S CB 0.000 63.431 63.200 0.385 0.000 0.593 24 N N 1.725 120.590 118.700 0.275 0.000 2.381 24 N HA 0.346 5.086 4.740 0.000 0.000 0.241 24 N C 0.679 176.297 175.510 0.181 0.000 1.279 24 N CA 0.851 54.035 53.050 0.223 0.000 0.896 24 N CB 0.365 38.937 38.487 0.142 0.000 1.118 24 N HN 0.470 nan 8.380 nan 0.000 0.438 25 S N -0.056 115.742 115.700 0.163 0.000 2.156 25 S HA -0.321 4.149 4.470 0.000 0.000 0.234 25 S C 0.090 174.806 174.600 0.193 0.000 1.141 25 S CA 1.548 59.834 58.200 0.144 0.000 1.592 25 S CB -1.445 61.816 63.200 0.102 0.000 2.054 25 S HN 1.063 nan 8.310 nan 0.000 0.586 26 S N -1.369 114.480 115.700 0.249 0.000 3.278 26 S HA -0.136 4.334 4.470 0.000 0.000 0.857 26 S C 0.671 175.426 174.600 0.258 0.000 1.108 26 S CA 0.524 58.929 58.200 0.342 0.000 1.109 26 S CB -0.778 62.709 63.200 0.477 0.000 0.774 26 S HN 1.405 nan 8.310 nan 0.000 0.261 27 V N 6.151 126.185 119.914 0.200 0.000 2.594 27 V HA -0.179 3.941 4.120 0.000 0.000 0.253 27 V C 1.775 177.932 176.094 0.103 0.000 1.069 27 V CA 2.488 64.838 62.300 0.084 0.000 1.082 27 V CB -0.917 30.866 31.823 -0.067 0.000 0.680 27 V HN 0.865 nan 8.190 nan 0.000 0.469 28 Y N 0.440 120.869 120.300 0.214 0.000 2.184 28 Y HA -0.177 4.373 4.550 0.000 0.000 0.290 28 Y C 2.864 178.951 175.900 0.311 0.000 1.129 28 Y CA 1.899 60.142 58.100 0.238 0.000 1.144 28 Y CB -1.046 37.552 38.460 0.231 0.000 0.995 28 Y HN 0.104 nan 8.280 nan 0.000 0.513 29 T N -0.729 114.096 114.554 0.452 0.000 2.720 29 T HA -0.184 4.166 4.350 0.000 0.000 0.268 29 T C 1.862 176.717 174.700 0.258 0.000 1.037 29 T CA 2.104 64.428 62.100 0.372 0.000 1.144 29 T CB -0.479 68.561 68.868 0.287 0.000 0.864 29 T HN 0.388 nan 8.240 nan 0.000 0.444 30 T N 1.381 116.071 114.554 0.227 0.000 2.812 30 T HA 0.015 4.365 4.350 0.000 0.000 0.264 30 T C 1.540 176.378 174.700 0.229 0.000 1.042 30 T CA 0.801 62.999 62.100 0.164 0.000 1.140 30 T CB -0.466 68.485 68.868 0.139 0.000 0.870 30 T HN 0.387 nan 8.240 nan 0.000 0.445 31 F N 1.584 121.630 119.950 0.160 0.000 2.126 31 F HA -0.036 4.492 4.527 0.000 0.000 0.299 31 F C 2.201 178.174 175.800 0.287 0.000 1.096 31 F CA 1.299 59.425 58.000 0.209 0.000 1.255 31 F CB -0.363 38.688 39.000 0.086 0.000 0.997 31 F HN 0.046 nan 8.300 nan 0.000 0.479 32 M N -0.225 119.668 119.600 0.487 0.000 2.229 32 M HA -0.181 4.299 4.480 0.000 0.000 0.264 32 M C 1.961 178.431 176.300 0.284 0.000 1.063 32 M CA 1.573 57.124 55.300 0.418 0.000 1.114 32 M CB -0.262 32.648 32.600 0.517 0.000 1.387 32 M HN 0.032 nan 8.290 nan 0.000 0.420 33 K N -0.266 120.246 120.400 0.185 0.000 2.228 33 K HA -0.029 4.291 4.320 0.000 0.000 0.202 33 K C 1.688 178.299 176.600 0.019 0.000 1.051 33 K CA 1.419 57.735 56.287 0.048 0.000 0.960 33 K CB 0.034 32.470 32.500 -0.106 0.000 0.743 33 K HN 0.292 nan 8.250 nan 0.000 0.458 34 S N -0.373 115.338 115.700 0.018 0.000 2.572 34 S HA 0.100 4.570 4.470 0.000 0.000 0.228 34 S C -0.233 174.198 174.600 -0.282 0.000 0.963 34 S CA -0.535 57.606 58.200 -0.099 0.000 0.939 34 S CB -0.098 63.041 63.200 -0.102 0.000 0.804 34 S HN 0.137 nan 8.310 nan 0.000 0.480 35 H N 1.148 120.104 119.070 -0.189 0.000 2.600 35 H HA 0.579 5.136 4.556 0.000 0.000 0.357 35 H C -0.185 175.091 175.328 -0.086 0.000 1.106 35 H CA -0.711 55.223 56.048 -0.191 0.000 1.193 35 H CB 1.142 30.708 29.762 -0.327 0.000 1.594 35 H HN 0.161 nan 8.280 nan 0.000 0.526 36 R N 1.229 121.740 120.500 0.018 0.000 2.531 36 R HA 0.157 4.498 4.340 0.000 0.000 0.273 36 R C 0.437 176.750 176.300 0.022 0.000 1.070 36 R CA -0.476 55.642 56.100 0.031 0.000 1.112 36 R CB 0.727 31.050 30.300 0.039 0.000 1.049 36 R HN 0.705 nan 8.270 nan 0.000 0.508 37 C N 0.932 120.248 119.300 0.027 0.000 2.403 37 C HA -0.177 4.283 4.460 0.000 0.000 0.277 37 C C 2.382 177.359 174.990 -0.022 0.000 1.248 37 C CA 0.637 59.652 59.018 -0.004 0.000 1.762 37 C CB -1.119 26.639 27.740 0.031 0.000 2.014 37 C HN 0.867 nan 8.230 nan 0.000 0.486 38 Y N 2.541 122.793 120.300 -0.081 0.000 2.139 38 Y HA -0.263 4.287 4.550 0.000 0.000 0.282 38 Y C 1.974 177.791 175.900 -0.138 0.000 1.179 38 Y CA 2.177 60.222 58.100 -0.092 0.000 1.161 38 Y CB -0.471 37.951 38.460 -0.064 0.000 0.970 38 Y HN 0.347 nan 8.280 nan 0.000 0.511 39 D N 0.171 120.509 120.400 -0.104 0.000 2.265 39 D HA -0.164 4.476 4.640 0.000 0.000 0.208 39 D C 1.806 177.852 176.300 -0.423 0.000 0.977 39 D CA 1.481 55.369 54.000 -0.187 0.000 0.871 39 D CB -0.182 40.613 40.800 -0.008 0.000 0.925 39 D HN 0.475 nan 8.370 nan 0.000 0.485 40 L N -0.025 120.850 121.223 -0.581 0.000 2.554 40 L HA 0.229 4.569 4.340 0.000 0.000 0.225 40 L C 0.878 177.470 176.870 -0.464 0.000 1.104 40 L CA -0.064 54.398 54.840 -0.630 0.000 0.866 40 L CB 0.014 41.691 42.059 -0.636 0.000 1.047 40 L HN -0.104 nan 8.230 nan 0.000 0.468 41 I N 3.336 123.559 120.570 -0.579 0.000 2.618 41 I HA 0.052 4.222 4.170 0.000 0.000 0.284 41 I C -1.590 174.174 176.117 -0.589 0.000 1.146 41 I CA -1.432 59.364 61.300 -0.839 0.000 1.425 41 I CB 0.277 37.889 38.000 -0.647 0.000 1.383 41 I HN -0.093 nan 8.210 nan 0.000 0.562 42 P HA 0.086 nan 4.420 nan 0.000 0.272 42 P C 0.607 177.781 177.300 -0.211 0.000 1.230 42 P CA -0.278 62.666 63.100 -0.260 0.000 0.788 42 P CB 0.528 32.132 31.700 -0.160 0.000 0.949 43 T N -0.747 113.735 114.554 -0.120 0.000 2.737 43 T HA -0.091 4.259 4.350 0.000 0.000 0.269 43 T C 1.006 175.668 174.700 -0.063 0.000 1.040 43 T CA 1.638 63.689 62.100 -0.082 0.000 1.142 43 T CB -0.199 68.649 68.868 -0.035 0.000 0.861 43 T HN 0.537 nan 8.240 nan 0.000 0.456 44 S N 0.510 116.180 115.700 -0.051 0.000 2.557 44 S HA 0.599 5.069 4.470 0.000 0.000 0.291 44 S C -0.788 173.805 174.600 -0.011 0.000 1.116 44 S CA -0.748 57.438 58.200 -0.024 0.000 0.992 44 S CB 1.280 64.476 63.200 -0.007 0.000 1.028 44 S HN 0.431 nan 8.310 nan 0.000 0.484 45 S N 3.333 119.039 115.700 0.009 0.000 2.638 45 S HA 0.732 5.203 4.470 0.000 0.000 0.274 45 S C -1.306 173.319 174.600 0.043 0.000 1.157 45 S CA -1.113 57.119 58.200 0.053 0.000 0.826 45 S CB 1.345 64.625 63.200 0.134 0.000 1.139 45 S HN 0.920 nan 8.310 nan 0.000 0.474 46 K N -0.046 120.379 120.400 0.042 0.000 2.221 46 K HA 0.849 5.169 4.320 0.000 0.000 0.243 46 K C -1.589 175.008 176.600 -0.005 0.000 0.968 46 K CA -1.012 55.282 56.287 0.011 0.000 0.846 46 K CB 1.535 34.032 32.500 -0.004 0.000 1.141 46 K HN 0.523 nan 8.250 nan 0.000 0.434 47 L N 1.738 122.939 121.223 -0.036 0.000 2.470 47 L HA 0.360 4.700 4.340 0.000 0.000 0.268 47 L C -1.711 175.089 176.870 -0.116 0.000 0.964 47 L CA -0.603 54.191 54.840 -0.077 0.000 0.839 47 L CB 2.351 44.371 42.059 -0.064 0.000 1.276 47 L HN 0.597 nan 8.230 nan 0.000 0.403 48 V N 5.620 125.423 119.914 -0.185 0.000 2.370 48 V HA 0.588 4.708 4.120 0.000 0.000 0.279 48 V C -0.329 175.506 176.094 -0.430 0.000 1.029 48 V CA -0.560 61.565 62.300 -0.291 0.000 0.870 48 V CB 1.582 33.206 31.823 -0.331 0.000 0.984 48 V HN 0.519 nan 8.190 nan 0.000 0.451 49 V N 5.544 125.242 119.914 -0.359 0.000 2.555 49 V HA 0.551 4.671 4.120 0.000 0.000 0.302 49 V C -0.595 175.356 176.094 -0.239 0.000 1.038 49 V CA -0.604 61.546 62.300 -0.251 0.000 0.887 49 V CB 1.822 33.658 31.823 0.022 0.000 0.991 49 V HN 0.675 nan 8.190 nan 0.000 0.434 50 F N 1.993 122.006 119.950 0.105 0.000 2.436 50 F HA 0.380 4.907 4.527 0.000 0.000 0.340 50 F C 0.608 176.503 175.800 0.159 0.000 1.113 50 F CA -0.708 57.343 58.000 0.085 0.000 1.022 50 F CB 1.373 40.387 39.000 0.024 0.000 1.128 50 F HN 0.467 nan 8.300 nan 0.000 0.466 51 D N 1.972 122.579 120.400 0.346 0.000 2.424 51 D HA -0.038 4.602 4.640 0.000 0.000 0.244 51 D C 1.272 177.705 176.300 0.222 0.000 1.134 51 D CA 0.204 54.382 54.000 0.297 0.000 0.881 51 D CB 1.568 42.506 40.800 0.230 0.000 1.191 51 D HN 0.767 nan 8.370 nan 0.000 0.445 52 T N 0.087 114.750 114.554 0.182 0.000 3.025 52 T HA -0.127 4.224 4.350 0.000 0.000 0.270 52 T C 1.529 176.278 174.700 0.082 0.000 1.126 52 T CA 0.920 63.094 62.100 0.123 0.000 1.105 52 T CB -0.109 68.811 68.868 0.087 0.000 0.884 52 T HN 0.273 nan 8.240 nan 0.000 0.522 53 S N 0.761 116.508 115.700 0.077 0.000 2.561 53 S HA 0.272 4.743 4.470 0.000 0.000 0.225 53 S C 0.775 175.398 174.600 0.038 0.000 0.977 53 S CA -0.311 57.920 58.200 0.052 0.000 0.926 53 S CB -0.409 62.821 63.200 0.050 0.000 0.769 53 S HN 0.509 nan 8.310 nan 0.000 0.533 54 L N 2.727 123.969 121.223 0.032 0.000 2.455 54 L HA 0.076 4.416 4.340 0.000 0.000 0.272 54 L C 0.368 177.206 176.870 -0.054 0.000 1.174 54 L CA -0.004 54.820 54.840 -0.025 0.000 0.869 54 L CB 0.503 42.511 42.059 -0.085 0.000 1.130 54 L HN 0.323 nan 8.230 nan 0.000 0.474 55 Q N 2.514 122.286 119.800 -0.047 0.000 2.269 55 Q HA -0.056 4.284 4.340 0.000 0.000 0.300 55 Q C 1.175 177.117 176.000 -0.097 0.000 1.070 55 Q CA -0.223 55.562 55.803 -0.030 0.000 0.957 55 Q CB 1.314 30.045 28.738 -0.012 0.000 1.131 55 Q HN 0.625 nan 8.270 nan 0.000 0.377 56 V N 4.060 123.948 119.914 -0.044 0.000 2.324 56 V HA -0.339 3.781 4.120 0.000 0.000 0.250 56 V C 2.245 178.317 176.094 -0.037 0.000 1.060 56 V CA 2.251 64.497 62.300 -0.090 0.000 1.042 56 V CB -0.389 31.469 31.823 0.058 0.000 0.650 56 V HN 0.770 nan 8.190 nan 0.000 0.450 57 K N -0.313 120.114 120.400 0.045 0.000 2.057 57 K HA -0.224 4.096 4.320 0.000 0.000 0.207 57 K C 2.220 178.862 176.600 0.070 0.000 1.049 57 K CA 1.665 58.021 56.287 0.115 0.000 0.931 57 K CB -0.074 32.470 32.500 0.073 0.000 0.714 57 K HN 0.424 nan 8.250 nan 0.000 0.440 58 K N -0.105 120.272 120.400 -0.039 0.000 2.103 58 K HA -0.049 4.272 4.320 0.000 0.000 0.204 58 K C 2.074 178.573 176.600 -0.168 0.000 1.052 58 K CA 1.065 57.321 56.287 -0.052 0.000 0.945 58 K CB -0.094 32.364 32.500 -0.071 0.000 0.722 58 K HN 0.150 nan 8.250 nan 0.000 0.443 59 A N 0.822 123.352 122.820 -0.485 0.000 1.908 59 A HA -0.157 4.163 4.320 0.000 0.000 0.218 59 A C 1.964 179.146 177.584 -0.670 0.000 1.181 59 A CA 1.388 52.755 52.037 -1.115 0.000 0.627 59 A CB -0.812 17.303 19.000 -1.475 0.000 0.818 59 A HN 0.248 nan 8.150 nan 0.000 0.445 60 F N -2.211 117.615 119.950 -0.206 0.000 2.259 60 F HA -0.020 4.508 4.527 0.000 0.000 0.298 60 F C 1.976 177.684 175.800 -0.153 0.000 1.088 60 F CA 0.937 58.820 58.000 -0.196 0.000 1.358 60 F CB -0.325 38.507 39.000 -0.281 0.000 1.040 60 F HN 0.313 nan 8.300 nan 0.000 0.505 61 F N 0.940 120.874 119.950 -0.027 0.000 2.216 61 F HA -0.122 4.405 4.527 0.000 0.000 0.300 61 F C 2.277 178.055 175.800 -0.038 0.000 1.085 61 F CA 0.969 58.938 58.000 -0.052 0.000 1.326 61 F CB -0.493 38.486 39.000 -0.036 0.000 1.027 61 F HN -0.085 nan 8.300 nan 0.000 0.497 62 A N 0.316 123.160 122.820 0.040 0.000 1.969 62 A HA -0.090 4.230 4.320 0.000 0.000 0.218 62 A C 2.303 179.906 177.584 0.033 0.000 1.169 62 A CA 1.407 53.481 52.037 0.063 0.000 0.635 62 A CB -0.991 18.174 19.000 0.275 0.000 0.810 62 A HN 0.457 nan 8.150 nan 0.000 0.445 63 L N -0.477 120.784 121.223 0.064 0.000 1.989 63 L HA -0.202 4.138 4.340 0.000 0.000 0.211 63 L C 2.594 179.378 176.870 -0.142 0.000 1.071 63 L CA 1.545 56.381 54.840 -0.006 0.000 0.749 63 L CB -0.781 41.288 42.059 0.017 0.000 0.890 63 L HN 0.271 nan 8.230 nan 0.000 0.431 64 V N -0.418 119.351 119.914 -0.240 0.000 2.233 64 V HA -0.337 3.783 4.120 0.000 0.000 0.247 64 V C 2.560 178.466 176.094 -0.313 0.000 1.050 64 V CA 2.530 64.638 62.300 -0.320 0.000 1.010 64 V CB -1.107 30.467 31.823 -0.415 0.000 0.637 64 V HN 0.502 nan 8.190 nan 0.000 0.444 65 T N 0.397 114.701 114.554 -0.416 0.000 2.685 65 T HA -0.236 4.114 4.350 0.000 0.000 0.268 65 T C 1.631 176.227 174.700 -0.173 0.000 1.034 65 T CA 1.952 63.852 62.100 -0.332 0.000 1.149 65 T CB -0.387 68.280 68.868 -0.336 0.000 0.860 65 T HN 0.474 nan 8.240 nan 0.000 0.449 66 N N 0.251 118.872 118.700 -0.132 0.000 2.353 66 N HA 0.137 4.877 4.740 0.000 0.000 0.185 66 N C 1.085 176.553 175.510 -0.071 0.000 1.098 66 N CA 0.638 53.640 53.050 -0.081 0.000 0.872 66 N CB 0.454 38.904 38.487 -0.060 0.000 0.970 66 N HN 0.546 nan 8.380 nan 0.000 0.467 67 G N 1.104 109.848 108.800 -0.093 0.000 2.353 67 G HA2 -0.207 3.754 3.960 0.000 0.000 0.294 67 G HA3 -0.207 3.754 3.960 0.000 0.000 0.294 67 G C -0.661 174.215 174.900 -0.040 0.000 1.077 67 G CA -0.024 45.036 45.100 -0.065 0.000 1.098 67 G HN 0.172 nan 8.290 nan 0.000 0.511 68 V N 0.954 120.826 119.914 -0.070 0.000 2.777 68 V HA 0.559 4.679 4.120 0.000 0.000 0.306 68 V C 0.450 176.505 176.094 -0.066 0.000 1.112 68 V CA -1.089 61.180 62.300 -0.053 0.000 0.917 68 V CB 1.942 33.725 31.823 -0.068 0.000 1.018 68 V HN 0.569 nan 8.190 nan 0.000 0.426 69 R N 2.711 123.188 120.500 -0.038 0.000 2.532 69 R HA 0.811 5.152 4.340 0.000 0.000 0.272 69 R C 0.110 176.395 176.300 -0.026 0.000 1.032 69 R CA 0.281 56.361 56.100 -0.032 0.000 1.089 69 R CB 1.571 31.872 30.300 0.002 0.000 1.098 69 R HN 1.273 nan 8.270 nan 0.000 0.526 70 A N 0.293 123.115 122.820 0.003 0.000 2.423 70 A HA 0.047 4.367 4.320 0.000 0.000 0.682 70 A C -0.786 176.753 177.584 -0.074 0.000 0.145 70 A CA 0.323 52.355 52.037 -0.009 0.000 0.058 70 A CB -1.051 17.933 19.000 -0.026 0.000 3.950 70 A HN 0.947 nan 8.150 nan 0.000 0.545 71 A N 4.841 127.614 122.820 -0.078 0.000 2.437 71 A HA 0.860 5.180 4.320 0.000 0.000 0.293 71 A C -2.849 174.663 177.584 -0.119 0.000 1.038 71 A CA -1.257 50.643 52.037 -0.228 0.000 0.708 71 A CB 1.418 20.079 19.000 -0.565 0.000 1.251 71 A HN 0.775 nan 8.150 nan 0.000 0.409 72 P HA 0.392 nan 4.420 nan 0.000 0.269 72 P C -0.875 176.521 177.300 0.160 0.000 1.209 72 P CA 0.113 63.193 63.100 -0.033 0.000 0.776 72 P CB 0.485 32.029 31.700 -0.260 0.000 0.876 73 L N 2.370 123.775 121.223 0.303 0.000 2.322 73 L HA 0.510 4.850 4.340 0.000 0.000 0.281 73 L C -0.304 176.862 176.870 0.492 0.000 1.014 73 L CA -0.506 54.553 54.840 0.365 0.000 0.815 73 L CB 1.615 43.837 42.059 0.271 0.000 1.247 73 L HN 0.437 nan 8.230 nan 0.000 0.421 74 W N 4.588 126.006 121.300 0.197 0.000 2.417 74 W HA 0.247 4.907 4.660 0.000 0.000 0.315 74 W C -0.994 175.535 176.519 0.017 0.000 1.045 74 W CA -0.440 56.922 57.345 0.027 0.000 1.221 74 W CB 1.758 31.172 29.460 -0.076 0.000 1.309 74 W HN 0.509 nan 8.180 nan 0.000 0.453 75 D N 3.662 123.778 120.400 -0.473 0.000 2.339 75 D HA 0.028 4.668 4.640 0.000 0.000 0.241 75 D C 0.863 176.745 176.300 -0.698 0.000 1.183 75 D CA 0.309 54.065 54.000 -0.408 0.000 0.859 75 D CB 1.860 42.479 40.800 -0.302 0.000 1.067 75 D HN 0.393 nan 8.370 nan 0.000 0.484 76 S N 3.734 119.248 115.700 -0.310 0.000 2.368 76 S HA -0.100 4.370 4.470 0.000 0.000 0.224 76 S C 1.702 176.220 174.600 -0.136 0.000 1.029 76 S CA 0.935 59.060 58.200 -0.125 0.000 0.988 76 S CB 0.148 63.423 63.200 0.125 0.000 0.838 76 S HN 0.467 nan 8.310 nan 0.000 0.462 77 K N 0.569 120.897 120.400 -0.120 0.000 2.063 77 K HA -0.074 4.246 4.320 0.000 0.000 0.208 77 K C 2.070 178.587 176.600 -0.138 0.000 1.048 77 K CA 1.272 57.502 56.287 -0.095 0.000 0.928 77 K CB -0.123 32.336 32.500 -0.069 0.000 0.713 77 K HN 0.313 nan 8.250 nan 0.000 0.442 78 K N 0.190 120.459 120.400 -0.219 0.000 2.314 78 K HA 0.011 4.331 4.320 0.000 0.000 0.198 78 K C -0.015 176.388 176.600 -0.329 0.000 1.045 78 K CA 0.136 56.286 56.287 -0.229 0.000 0.988 78 K CB 0.409 32.779 32.500 -0.217 0.000 0.783 78 K HN 0.043 nan 8.250 nan 0.000 0.484 79 Q N 0.380 119.855 119.800 -0.542 0.000 2.470 79 Q HA -0.137 4.203 4.340 0.000 0.000 0.294 79 Q C -1.037 174.352 176.000 -1.019 0.000 1.356 79 Q CA 1.148 56.525 55.803 -0.710 0.000 0.805 79 Q CB -2.256 26.385 28.738 -0.161 0.000 1.157 79 Q HN 0.460 nan 8.270 nan 0.000 0.431 80 S N -2.031 112.834 115.700 -1.391 0.000 2.565 80 S HA 0.755 5.225 4.470 0.000 0.000 0.269 80 S C -0.377 173.816 174.600 -0.678 0.000 1.153 80 S CA -1.030 56.656 58.200 -0.858 0.000 0.835 80 S CB 1.200 64.213 63.200 -0.313 0.000 1.122 80 S HN 0.147 nan 8.310 nan 0.000 0.462 81 F N 1.592 121.539 119.950 -0.005 0.000 2.538 81 F HA 0.344 4.871 4.527 0.000 0.000 0.371 81 F C 1.688 177.501 175.800 0.021 0.000 1.087 81 F CA 0.138 58.205 58.000 0.111 0.000 1.250 81 F CB 1.249 40.359 39.000 0.185 0.000 1.110 81 F HN 0.592 nan 8.300 nan 0.000 0.570 82 V N -0.030 120.013 119.914 0.214 0.000 3.562 82 V HA 0.721 4.842 4.120 0.000 0.000 0.270 82 V C 0.597 176.768 176.094 0.127 0.000 1.418 82 V CA 0.555 62.924 62.300 0.115 0.000 1.033 82 V CB 0.126 31.970 31.823 0.035 0.000 0.820 82 V HN 0.910 nan 8.190 nan 0.000 0.441 83 G N -0.133 108.765 108.800 0.163 0.000 2.340 83 G HA2 0.543 4.504 3.960 0.000 0.000 0.299 83 G HA3 0.543 4.504 3.960 0.000 0.000 0.299 83 G C -1.727 173.257 174.900 0.139 0.000 1.291 83 G CA -0.760 44.423 45.100 0.138 0.000 0.841 83 G HN 0.043 nan 8.290 nan 0.000 0.500 84 M N -0.107 119.572 119.600 0.131 0.000 2.602 84 M HA 0.634 5.114 4.480 0.000 0.000 0.312 84 M C -1.331 175.074 176.300 0.175 0.000 1.181 84 M CA -0.825 54.545 55.300 0.118 0.000 0.910 84 M CB 1.776 34.426 32.600 0.083 0.000 1.723 84 M HN 0.442 nan 8.290 nan 0.000 0.459 85 L N 2.174 123.502 121.223 0.174 0.000 2.325 85 L HA 0.625 4.965 4.340 0.000 0.000 0.281 85 L C -0.033 176.967 176.870 0.218 0.000 1.004 85 L CA 0.191 55.165 54.840 0.223 0.000 0.823 85 L CB 1.414 43.594 42.059 0.203 0.000 1.236 85 L HN 0.923 nan 8.230 nan 0.000 0.415 86 T N 1.213 115.925 114.554 0.264 0.000 2.883 86 T HA 0.440 4.790 4.350 0.000 0.000 0.284 86 T C 1.204 176.038 174.700 0.222 0.000 1.041 86 T CA -0.832 61.385 62.100 0.194 0.000 1.007 86 T CB 0.821 69.770 68.868 0.135 0.000 1.220 86 T HN 0.256 nan 8.240 nan 0.000 0.552 87 I N 0.740 121.357 120.570 0.079 0.000 2.361 87 I HA -0.096 4.074 4.170 0.000 0.000 0.251 87 I C 2.612 178.718 176.117 -0.019 0.000 1.133 87 I CA 1.284 62.585 61.300 0.002 0.000 1.413 87 I CB -2.304 35.623 38.000 -0.122 0.000 1.073 87 I HN 0.764 nan 8.210 nan 0.000 0.424 88 T N 1.050 115.595 114.554 -0.015 0.000 2.684 88 T HA -0.176 4.174 4.350 0.000 0.000 0.267 88 T C 1.556 176.269 174.700 0.023 0.000 1.036 88 T CA 1.668 63.757 62.100 -0.019 0.000 1.148 88 T CB -0.276 68.615 68.868 0.039 0.000 0.863 88 T HN 0.353 nan 8.240 nan 0.000 0.436 89 D N 0.591 121.068 120.400 0.128 0.000 2.104 89 D HA -0.099 4.541 4.640 0.000 0.000 0.194 89 D C 1.828 177.996 176.300 -0.220 0.000 0.994 89 D CA 0.933 55.011 54.000 0.130 0.000 0.830 89 D CB -0.455 40.554 40.800 0.349 0.000 0.959 89 D HN 0.317 nan 8.370 nan 0.000 0.452 90 F N 1.633 121.264 119.950 -0.531 0.000 2.126 90 F HA -0.178 4.349 4.527 0.000 0.000 0.299 90 F C 2.256 177.686 175.800 -0.616 0.000 1.096 90 F CA 0.988 58.304 58.000 -1.140 0.000 1.255 90 F CB -0.407 37.837 39.000 -1.260 0.000 0.997 90 F HN -0.142 nan 8.300 nan 0.000 0.479 91 I N 0.312 120.632 120.570 -0.417 0.000 2.179 91 I HA -0.361 3.809 4.170 0.000 0.000 0.242 91 I C 2.138 178.101 176.117 -0.256 0.000 1.088 91 I CA 1.353 62.441 61.300 -0.354 0.000 1.357 91 I CB -0.637 37.236 38.000 -0.211 0.000 1.051 91 I HN 0.143 nan 8.210 nan 0.000 0.409 92 N N 0.931 119.529 118.700 -0.170 0.000 2.149 92 N HA -0.172 4.568 4.740 0.000 0.000 0.188 92 N C 1.886 177.337 175.510 -0.099 0.000 1.019 92 N CA 1.563 54.582 53.050 -0.052 0.000 0.857 92 N CB -0.335 38.223 38.487 0.117 0.000 0.997 92 N HN 0.394 nan 8.380 nan 0.000 0.426 93 I N 0.684 121.020 120.570 -0.391 0.000 2.286 93 I HA -0.143 4.027 4.170 0.000 0.000 0.245 93 I C 2.175 178.066 176.117 -0.377 0.000 1.104 93 I CA 0.547 61.545 61.300 -0.503 0.000 1.397 93 I CB -0.080 37.423 38.000 -0.828 0.000 1.072 93 I HN 0.048 nan 8.210 nan 0.000 0.417 94 L N -0.125 120.784 121.223 -0.523 0.000 2.056 94 L HA -0.250 4.090 4.340 0.000 0.000 0.207 94 L C 2.743 179.591 176.870 -0.037 0.000 1.078 94 L CA 1.436 56.030 54.840 -0.410 0.000 0.749 94 L CB -0.908 40.771 42.059 -0.634 0.000 0.901 94 L HN 0.421 nan 8.230 nan 0.000 0.433 95 H N 0.172 119.179 119.070 -0.104 0.000 2.321 95 H HA -0.156 4.400 4.556 0.000 0.000 0.300 95 H C 2.429 177.803 175.328 0.078 0.000 1.087 95 H CA 1.387 57.455 56.048 0.033 0.000 1.319 95 H CB 0.301 30.071 29.762 0.013 0.000 1.379 95 H HN 0.111 nan 8.280 nan 0.000 0.501 96 R N 0.168 120.700 120.500 0.053 0.000 2.091 96 R HA -0.177 4.163 4.340 0.000 0.000 0.238 96 R C 2.312 178.587 176.300 -0.042 0.000 1.136 96 R CA 1.550 57.652 56.100 0.003 0.000 0.959 96 R CB -1.126 29.214 30.300 0.067 0.000 0.856 96 R HN 0.485 nan 8.270 nan 0.000 0.437 97 Y N -0.067 120.147 120.300 -0.144 0.000 2.145 97 Y HA -0.313 4.237 4.550 0.000 0.000 0.286 97 Y C 2.277 178.115 175.900 -0.103 0.000 1.145 97 Y CA 1.880 59.891 58.100 -0.149 0.000 1.148 97 Y CB -0.716 37.612 38.460 -0.219 0.000 0.981 97 Y HN 0.118 nan 8.280 nan 0.000 0.507 98 Y N 1.369 121.615 120.300 -0.089 0.000 2.181 98 Y HA -0.196 4.354 4.550 0.000 0.000 0.288 98 Y C 2.072 177.798 175.900 -0.289 0.000 1.146 98 Y CA 2.077 60.076 58.100 -0.168 0.000 1.164 98 Y CB -0.252 38.179 38.460 -0.048 0.000 0.982 98 Y HN -0.022 nan 8.280 nan 0.000 0.515 99 K N -0.171 120.032 120.400 -0.328 0.000 2.103 99 K HA -0.035 4.285 4.320 0.000 0.000 0.204 99 K C 2.245 178.618 176.600 -0.378 0.000 1.052 99 K CA 1.223 57.280 56.287 -0.384 0.000 0.945 99 K CB -0.477 31.866 32.500 -0.262 0.000 0.722 99 K HN 0.285 nan 8.250 nan 0.000 0.443 100 S N 1.339 116.826 115.700 -0.355 0.000 2.383 100 S HA -0.082 4.388 4.470 0.000 0.000 0.227 100 S C 2.120 176.412 174.600 -0.512 0.000 1.026 100 S CA 1.080 59.060 58.200 -0.367 0.000 0.981 100 S CB -0.147 62.867 63.200 -0.309 0.000 0.818 100 S HN 0.409 nan 8.310 nan 0.000 0.472 101 A N 1.481 123.942 122.820 -0.599 0.000 1.933 101 A HA 0.030 4.350 4.320 0.000 0.000 0.218 101 A C 1.993 179.323 177.584 -0.422 0.000 1.175 101 A CA 1.037 52.738 52.037 -0.560 0.000 0.628 101 A CB -0.685 18.023 19.000 -0.488 0.000 0.814 101 A HN 0.464 nan 8.150 nan 0.000 0.444 102 L N -1.109 119.843 121.223 -0.451 0.000 2.456 102 L HA -0.037 4.304 4.340 0.000 0.000 0.224 102 L C 1.625 178.331 176.870 -0.274 0.000 1.148 102 L CA 0.469 55.094 54.840 -0.359 0.000 0.825 102 L CB 0.057 41.861 42.059 -0.426 0.000 0.937 102 L HN 0.267 nan 8.230 nan 0.000 0.450 103 V N -0.882 118.846 119.914 -0.310 0.000 3.253 103 V HA 0.095 4.215 4.120 0.000 0.000 0.320 103 V C 0.073 175.987 176.094 -0.301 0.000 1.442 103 V CA 0.042 62.191 62.300 -0.251 0.000 1.097 103 V CB -0.021 31.676 31.823 -0.210 0.000 1.008 103 V HN 0.599 nan 8.190 nan 0.000 0.463 104 Q N -0.112 119.425 119.800 -0.438 0.000 2.487 104 Q HA -0.187 4.153 4.340 0.000 0.000 0.279 104 Q C -0.353 175.175 176.000 -0.788 0.000 1.228 104 Q CA 1.167 56.614 55.803 -0.594 0.000 0.873 104 Q CB -1.787 26.842 28.738 -0.182 0.000 1.260 104 Q HN 0.622 nan 8.270 nan 0.000 0.471 105 I N 0.281 120.333 120.570 -0.863 0.000 2.362 105 I HA 0.236 4.406 4.170 0.000 0.000 0.289 105 I C 0.141 175.835 176.117 -0.704 0.000 0.994 105 I CA -0.561 60.389 61.300 -0.583 0.000 1.158 105 I CB 0.791 38.607 38.000 -0.307 0.000 1.315 105 I HN 0.151 nan 8.210 nan 0.000 0.451 106 Y N 3.412 123.671 120.300 -0.068 0.000 2.641 106 Y HA 0.199 4.749 4.550 0.000 0.000 0.248 106 Y C 1.553 177.467 175.900 0.024 0.000 1.170 106 Y CA -0.355 57.713 58.100 -0.053 0.000 1.201 106 Y CB 0.211 38.655 38.460 -0.027 0.000 1.232 106 Y HN 0.532 nan 8.280 nan 0.000 0.537 107 E N 0.601 120.877 120.200 0.127 0.000 2.070 107 E HA -0.226 4.124 4.350 0.000 0.000 0.197 107 E C 1.808 178.510 176.600 0.170 0.000 1.004 107 E CA 1.272 57.798 56.400 0.209 0.000 0.805 107 E CB -0.058 29.820 29.700 0.296 0.000 0.744 107 E HN 0.312 nan 8.360 nan 0.000 0.451 108 L N 0.939 122.105 121.223 -0.095 0.000 2.042 108 L HA -0.189 4.151 4.340 0.000 0.000 0.210 108 L C 1.992 178.773 176.870 -0.148 0.000 1.076 108 L CA 1.782 56.347 54.840 -0.458 0.000 0.749 108 L CB -0.622 41.297 42.059 -0.232 0.000 0.893 108 L HN 0.096 nan 8.230 nan 0.000 0.432 109 E N -0.619 119.613 120.200 0.052 0.000 2.502 109 E HA -0.073 4.277 4.350 0.000 0.000 0.194 109 E C 1.141 177.792 176.600 0.086 0.000 1.062 109 E CA 0.169 56.582 56.400 0.021 0.000 0.867 109 E CB 0.209 29.883 29.700 -0.043 0.000 0.888 109 E HN 0.299 nan 8.360 nan 0.000 0.510 110 E N -0.788 119.507 120.200 0.159 0.000 2.526 110 E HA 0.061 4.411 4.350 0.000 0.000 0.208 110 E C -0.404 176.333 176.600 0.228 0.000 0.997 110 E CA -0.092 56.406 56.400 0.163 0.000 0.961 110 E CB -0.015 29.772 29.700 0.145 0.000 1.030 110 E HN 0.259 nan 8.360 nan 0.000 0.483 111 H N 2.445 121.563 119.070 0.079 0.000 2.897 111 H HA 0.037 4.594 4.556 0.000 0.000 0.347 111 H C 0.953 176.326 175.328 0.076 0.000 1.068 111 H CA 0.198 56.306 56.048 0.100 0.000 1.426 111 H CB 0.594 30.451 29.762 0.159 0.000 1.410 111 H HN -0.042 nan 8.280 nan 0.000 0.597 112 K N 3.030 123.512 120.400 0.136 0.000 2.090 112 K HA 0.166 4.486 4.320 0.000 0.000 0.250 112 K C 0.819 177.509 176.600 0.150 0.000 1.004 112 K CA -0.566 55.778 56.287 0.095 0.000 0.919 112 K CB 1.099 33.628 32.500 0.048 0.000 1.045 112 K HN 0.487 nan 8.250 nan 0.000 0.471 113 I N 0.938 121.572 120.570 0.106 0.000 2.145 113 I HA -0.335 3.835 4.170 0.000 0.000 0.244 113 I C 2.637 178.881 176.117 0.211 0.000 1.075 113 I CA 1.650 63.049 61.300 0.165 0.000 1.332 113 I CB -0.318 37.739 38.000 0.095 0.000 1.033 113 I HN 0.810 nan 8.210 nan 0.000 0.410 114 E N 0.323 120.599 120.200 0.125 0.000 2.065 114 E HA -0.310 4.041 4.350 0.000 0.000 0.201 114 E C 2.176 178.820 176.600 0.073 0.000 1.016 114 E CA 2.625 59.072 56.400 0.078 0.000 0.818 114 E CB -0.056 29.667 29.700 0.037 0.000 0.749 114 E HN 0.656 nan 8.360 nan 0.000 0.453 115 T N -2.163 112.434 114.554 0.073 0.000 2.857 115 T HA -0.166 4.184 4.350 0.000 0.000 0.266 115 T C 1.532 176.309 174.700 0.129 0.000 1.048 115 T CA 0.923 63.024 62.100 0.001 0.000 1.139 115 T CB -0.605 68.157 68.868 -0.176 0.000 0.874 115 T HN 0.398 nan 8.240 nan 0.000 0.455 116 W N 2.292 123.686 121.300 0.156 0.000 2.388 116 W HA 0.169 4.829 4.660 0.000 0.000 0.294 116 W C 2.495 179.114 176.519 0.168 0.000 1.212 116 W CA 0.465 57.970 57.345 0.267 0.000 1.271 116 W CB -0.131 29.494 29.460 0.275 0.000 1.126 116 W HN 0.054 nan 8.180 nan 0.000 0.535 117 R N 0.017 120.565 120.500 0.079 0.000 2.091 117 R HA -0.210 4.130 4.340 0.000 0.000 0.238 117 R C 2.138 178.318 176.300 -0.201 0.000 1.136 117 R CA 1.974 58.000 56.100 -0.122 0.000 0.959 117 R CB -0.624 29.684 30.300 0.014 0.000 0.856 117 R HN 0.274 nan 8.270 nan 0.000 0.437 118 E N 0.145 120.273 120.200 -0.121 0.000 2.208 118 E HA -0.112 4.238 4.350 0.000 0.000 0.193 118 E C 1.689 178.205 176.600 -0.139 0.000 0.988 118 E CA 0.559 56.880 56.400 -0.131 0.000 0.828 118 E CB 0.280 29.929 29.700 -0.086 0.000 0.763 118 E HN 0.079 nan 8.360 nan 0.000 0.478 119 V N 0.145 119.982 119.914 -0.129 0.000 2.626 119 V HA -0.188 3.932 4.120 0.000 0.000 0.252 119 V C 1.450 177.464 176.094 -0.132 0.000 1.067 119 V CA 1.570 63.818 62.300 -0.087 0.000 1.081 119 V CB -0.271 31.586 31.823 0.058 0.000 0.686 119 V HN 0.413 nan 8.190 nan 0.000 0.468 120 Y N -1.675 118.334 120.300 -0.484 0.000 2.589 120 Y HA 0.337 4.887 4.550 0.000 0.000 0.271 120 Y C 1.482 177.191 175.900 -0.318 0.000 1.107 120 Y CA -0.000 57.843 58.100 -0.427 0.000 1.273 120 Y CB 0.649 38.750 38.460 -0.599 0.000 1.266 120 Y HN -0.019 nan 8.280 nan 0.000 0.504 121 L N 2.485 123.511 121.223 -0.329 0.000 2.873 121 L HA 0.019 4.359 4.340 0.000 0.000 0.252 121 L C 1.121 177.799 176.870 -0.321 0.000 1.266 121 L CA 0.739 55.387 54.840 -0.320 0.000 1.111 121 L CB -1.349 40.534 42.059 -0.293 0.000 1.440 121 L HN 0.496 nan 8.230 nan 0.000 0.427 122 Q N 0.876 120.489 119.800 -0.312 0.000 1.554 122 Q HA -0.235 4.105 4.340 0.000 0.000 0.504 122 Q C 1.367 177.264 176.000 -0.172 0.000 0.993 122 Q CA 2.315 57.984 55.803 -0.222 0.000 0.887 122 Q CB -0.014 28.599 28.738 -0.208 0.000 0.943 122 Q HN 0.548 nan 8.270 nan 0.000 0.379 123 D N 0.374 120.697 120.400 -0.129 0.000 2.183 123 D HA -0.062 4.578 4.640 0.000 0.000 0.205 123 D C 0.537 176.820 176.300 -0.028 0.000 0.962 123 D CA 0.671 54.640 54.000 -0.051 0.000 0.849 123 D CB -0.532 40.249 40.800 -0.031 0.000 0.978 123 D HN 0.187 nan 8.370 nan 0.000 0.488 124 S N 0.015 115.651 115.700 -0.107 0.000 2.887 124 S HA -0.055 4.416 4.470 0.000 0.000 0.337 124 S C -0.239 174.321 174.600 -0.068 0.000 1.209 124 S CA -0.695 57.447 58.200 -0.096 0.000 1.186 124 S CB -1.122 61.942 63.200 -0.227 0.000 0.925 124 S HN 0.207 nan 8.310 nan 0.000 0.522 125 F N 3.490 123.399 119.950 -0.069 0.000 2.405 125 F HA 0.444 4.972 4.527 0.001 0.000 0.355 125 F C 0.553 176.339 175.800 -0.023 0.000 1.121 125 F CA -0.607 57.366 58.000 -0.045 0.000 1.112 125 F CB 0.990 39.969 39.000 -0.034 0.000 1.126 125 F HN 0.427 nan 8.300 nan 0.000 0.481 126 K N 7.161 127.639 120.400 0.130 0.000 2.687 126 K HA 0.299 4.619 4.320 0.000 0.000 0.197 126 K C -2.599 174.103 176.600 0.170 0.000 1.049 126 K CA -1.583 54.796 56.287 0.153 0.000 1.030 126 K CB 0.785 33.332 32.500 0.078 0.000 1.261 126 K HN 0.377 nan 8.250 nan 0.000 0.565 127 P HA 0.090 nan 4.420 nan 0.000 0.272 127 P C 0.029 177.417 177.300 0.147 0.000 1.230 127 P CA -0.823 62.431 63.100 0.257 0.000 0.788 127 P CB 0.789 32.654 31.700 0.276 0.000 0.949 128 L N 2.421 123.720 121.223 0.128 0.000 2.513 128 L HA 0.119 4.459 4.340 0.000 0.000 0.272 128 L C -0.091 176.827 176.870 0.081 0.000 1.187 128 L CA 0.003 54.904 54.840 0.102 0.000 0.895 128 L CB 0.134 42.263 42.059 0.116 0.000 1.147 128 L HN 0.232 nan 8.230 nan 0.000 0.483 129 V N 6.243 126.192 119.914 0.058 0.000 2.427 129 V HA 0.761 4.881 4.120 0.000 0.000 0.286 129 V C -0.101 176.004 176.094 0.019 0.000 1.034 129 V CA -0.057 62.267 62.300 0.039 0.000 0.893 129 V CB 0.866 32.706 31.823 0.029 0.000 0.982 129 V HN 1.186 nan 8.190 nan 0.000 0.452 130 C N 4.936 124.247 119.300 0.019 0.000 3.285 130 C HA 0.894 5.354 4.460 0.000 0.000 0.320 130 C C -0.732 174.265 174.990 0.011 0.000 1.411 130 C CA -0.939 58.082 59.018 0.005 0.000 1.429 130 C CB 0.831 28.579 27.740 0.013 0.000 1.812 130 C HN 1.199 nan 8.230 nan 0.000 0.454 131 I N 1.006 121.582 120.570 0.009 0.000 2.656 131 I HA 0.511 4.682 4.170 0.000 0.000 0.292 131 I C 0.088 176.223 176.117 0.030 0.000 1.144 131 I CA 0.217 61.528 61.300 0.019 0.000 1.038 131 I CB 2.176 40.183 38.000 0.012 0.000 1.244 131 I HN 1.022 nan 8.210 nan 0.000 0.420 132 S N 7.463 123.185 115.700 0.036 0.000 2.562 132 S HA 0.276 4.746 4.470 0.000 0.000 0.281 132 S C -1.477 173.152 174.600 0.049 0.000 1.333 132 S CA -0.936 57.288 58.200 0.041 0.000 1.052 132 S CB 0.882 64.102 63.200 0.034 0.000 0.884 132 S HN 0.535 nan 8.310 nan 0.000 0.506 133 P HA -0.098 nan 4.420 nan 0.000 0.219 133 P C 0.502 177.845 177.300 0.071 0.000 1.146 133 P CA 1.121 64.279 63.100 0.096 0.000 0.808 133 P CB -0.010 31.766 31.700 0.127 0.000 0.779 134 N N -0.416 118.301 118.700 0.028 0.000 2.412 134 N HA 0.083 4.823 4.740 0.000 0.000 0.184 134 N C 0.838 176.356 175.510 0.014 0.000 1.101 134 N CA 0.134 53.185 53.050 0.003 0.000 0.881 134 N CB -0.009 38.466 38.487 -0.020 0.000 0.969 134 N HN 0.131 nan 8.380 nan 0.000 0.459 135 A N 0.972 123.810 122.820 0.030 0.000 2.351 135 A HA 0.389 4.709 4.320 0.000 0.000 0.257 135 A C 0.758 178.372 177.584 0.050 0.000 1.087 135 A CA -0.477 51.584 52.037 0.040 0.000 0.798 135 A CB 0.348 19.374 19.000 0.044 0.000 1.033 135 A HN 0.254 nan 8.150 nan 0.000 0.488 136 S N 1.054 116.797 115.700 0.071 0.000 2.584 136 S HA 0.169 4.639 4.470 0.000 0.000 0.270 136 S C 0.948 175.619 174.600 0.118 0.000 1.346 136 S CA -0.045 58.214 58.200 0.099 0.000 1.018 136 S CB 0.480 63.758 63.200 0.131 0.000 0.899 136 S HN 1.177 nan 8.310 nan 0.000 0.542 137 L N 1.542 122.844 121.223 0.130 0.000 2.191 137 L HA 0.097 4.437 4.340 0.000 0.000 0.212 137 L C 1.838 178.807 176.870 0.165 0.000 1.103 137 L CA 1.511 56.426 54.840 0.124 0.000 0.769 137 L CB -1.298 40.849 42.059 0.146 0.000 0.908 137 L HN 0.855 nan 8.230 nan 0.000 0.438 138 F N 0.415 120.414 119.950 0.082 0.000 2.102 138 F HA -0.243 4.284 4.527 0.001 0.000 0.298 138 F C 2.155 177.985 175.800 0.050 0.000 1.105 138 F CA 2.020 60.068 58.000 0.080 0.000 1.239 138 F CB -0.257 38.793 39.000 0.083 0.000 0.991 138 F HN 0.181 nan 8.300 nan 0.000 0.474 139 D N 0.376 120.903 120.400 0.212 0.000 2.144 139 D HA -0.163 4.478 4.640 0.000 0.000 0.199 139 D C 2.367 178.661 176.300 -0.011 0.000 0.984 139 D CA 1.402 55.459 54.000 0.095 0.000 0.834 139 D CB -0.654 40.219 40.800 0.121 0.000 0.955 139 D HN 0.388 nan 8.370 nan 0.000 0.465 140 A N 0.534 123.351 122.820 -0.005 0.000 1.858 140 A HA -0.159 4.161 4.320 0.000 0.000 0.216 140 A C 2.563 180.085 177.584 -0.103 0.000 1.190 140 A CA 1.522 53.533 52.037 -0.043 0.000 0.617 140 A CB -0.886 18.098 19.000 -0.026 0.000 0.827 140 A HN 0.142 nan 8.150 nan 0.000 0.443 141 V N 0.222 120.062 119.914 -0.123 0.000 2.287 141 V HA -0.264 3.857 4.120 0.000 0.000 0.248 141 V C 2.823 178.802 176.094 -0.192 0.000 1.053 141 V CA 2.448 64.650 62.300 -0.164 0.000 1.027 141 V CB -0.983 30.753 31.823 -0.145 0.000 0.646 141 V HN 0.584 nan 8.190 nan 0.000 0.447 142 S N -0.302 115.237 115.700 -0.270 0.000 2.359 142 S HA -0.248 4.222 4.470 0.000 0.000 0.224 142 S C 2.219 176.751 174.600 -0.114 0.000 1.035 142 S CA 1.841 59.906 58.200 -0.226 0.000 1.018 142 S CB -0.482 62.561 63.200 -0.262 0.000 0.876 142 S HN 0.619 nan 8.310 nan 0.000 0.448 143 S N 1.282 116.928 115.700 -0.090 0.000 2.356 143 S HA -0.022 4.449 4.470 0.000 0.000 0.223 143 S C 1.837 176.401 174.600 -0.060 0.000 1.032 143 S CA 0.957 59.124 58.200 -0.054 0.000 1.005 143 S CB -0.544 62.633 63.200 -0.038 0.000 0.867 143 S HN 0.428 nan 8.310 nan 0.000 0.449 144 L N 0.820 121.986 121.223 -0.094 0.000 1.990 144 L HA -0.161 4.179 4.340 0.000 0.000 0.213 144 L C 2.438 179.283 176.870 -0.043 0.000 1.072 144 L CA 1.719 56.496 54.840 -0.106 0.000 0.755 144 L CB -0.595 41.309 42.059 -0.259 0.000 0.889 144 L HN 0.392 nan 8.230 nan 0.000 0.432 145 I N -0.813 119.739 120.570 -0.031 0.000 2.142 145 I HA -0.307 3.863 4.170 0.000 0.000 0.240 145 I C 2.842 178.947 176.117 -0.020 0.000 1.078 145 I CA 1.287 62.582 61.300 -0.008 0.000 1.343 145 I CB -0.379 37.605 38.000 -0.027 0.000 1.046 145 I HN 0.222 nan 8.210 nan 0.000 0.405 146 R N 1.196 121.678 120.500 -0.029 0.000 2.091 146 R HA -0.159 4.181 4.340 0.000 0.000 0.238 146 R C 1.732 178.029 176.300 -0.005 0.000 1.136 146 R CA 1.764 57.854 56.100 -0.016 0.000 0.959 146 R CB -0.152 30.138 30.300 -0.017 0.000 0.856 146 R HN 0.402 nan 8.270 nan 0.000 0.437 147 N N 0.890 119.585 118.700 -0.008 0.000 2.398 147 N HA -0.025 4.715 4.740 0.000 0.000 0.188 147 N C -0.437 175.075 175.510 0.004 0.000 1.122 147 N CA 0.378 53.431 53.050 0.005 0.000 0.866 147 N CB 0.387 38.879 38.487 0.009 0.000 0.970 147 N HN 0.171 nan 8.380 nan 0.000 0.462 148 K N 0.332 120.723 120.400 -0.015 0.000 3.244 148 K HA -0.186 4.134 4.320 0.000 0.000 0.270 148 K C -0.974 175.586 176.600 -0.067 0.000 1.016 148 K CA 0.324 56.591 56.287 -0.033 0.000 0.754 148 K CB -1.294 31.208 32.500 0.003 0.000 1.326 148 K HN 0.156 nan 8.250 nan 0.000 0.465 149 I N -1.120 119.385 120.570 -0.108 0.000 2.934 149 I HA 0.249 4.419 4.170 0.000 0.000 0.306 149 I C 0.777 176.793 176.117 -0.169 0.000 1.110 149 I CA -0.585 60.666 61.300 -0.082 0.000 1.019 149 I CB 1.719 39.718 38.000 -0.002 0.000 1.227 149 I HN 0.212 nan 8.210 nan 0.000 0.434 150 H N 3.280 122.430 119.070 0.133 0.000 2.874 150 H HA 0.389 4.946 4.556 0.000 0.000 0.264 150 H C -0.590 174.783 175.328 0.075 0.000 1.007 150 H CA -0.119 56.040 56.048 0.185 0.000 1.207 150 H CB 0.536 30.390 29.762 0.153 0.000 1.487 150 H HN 0.035 nan 8.280 nan 0.000 0.505 151 R N 1.428 121.994 120.500 0.110 0.000 2.422 151 R HA 0.301 4.642 4.340 0.000 0.000 0.307 151 R C -1.487 174.795 176.300 -0.030 0.000 1.004 151 R CA -0.812 55.301 56.100 0.022 0.000 0.882 151 R CB 1.792 32.106 30.300 0.024 0.000 1.164 151 R HN 0.036 nan 8.270 nan 0.000 0.489 152 L N 5.381 126.560 121.223 -0.074 0.000 2.313 152 L HA 0.445 4.785 4.340 0.000 0.000 0.273 152 L C -2.363 174.449 176.870 -0.096 0.000 1.028 152 L CA -2.022 52.773 54.840 -0.074 0.000 0.871 152 L CB 1.387 43.400 42.059 -0.078 0.000 1.242 152 L HN 0.318 nan 8.230 nan 0.000 0.434 153 P HA 0.055 nan 4.420 nan 0.000 0.271 153 P C -0.653 176.604 177.300 -0.072 0.000 1.220 153 P CA -0.009 63.016 63.100 -0.125 0.000 0.768 153 P CB 1.101 32.696 31.700 -0.176 0.000 0.848 154 V N 6.120 126.012 119.914 -0.037 0.000 2.408 154 V HA 0.233 4.353 4.120 0.000 0.000 0.267 154 V C 0.724 176.825 176.094 0.013 0.000 1.047 154 V CA -0.093 62.220 62.300 0.022 0.000 0.937 154 V CB 0.045 31.925 31.823 0.096 0.000 0.999 154 V HN 0.392 nan 8.190 nan 0.000 0.472 155 I N 3.678 124.260 120.570 0.020 0.000 2.418 155 I HA 0.330 4.500 4.170 0.000 0.000 0.287 155 I C -0.336 175.821 176.117 0.065 0.000 1.008 155 I CA -0.673 60.650 61.300 0.038 0.000 1.104 155 I CB 1.985 40.012 38.000 0.045 0.000 1.264 155 I HN 0.493 nan 8.210 nan 0.000 0.438 156 D N 9.491 129.937 120.400 0.077 0.000 2.358 156 D HA 0.121 4.762 4.640 0.000 0.000 0.258 156 D C -1.421 174.924 176.300 0.075 0.000 1.223 156 D CA -1.885 52.157 54.000 0.069 0.000 0.886 156 D CB 1.282 42.123 40.800 0.067 0.000 1.120 156 D HN 0.228 nan 8.370 nan 0.000 0.482 157 P HA -0.145 nan 4.420 nan 0.000 0.218 157 P C 0.849 178.182 177.300 0.054 0.000 1.149 157 P CA 1.003 64.139 63.100 0.059 0.000 0.817 157 P CB 0.368 32.093 31.700 0.042 0.000 0.785 158 E N -0.306 119.919 120.200 0.042 0.000 2.072 158 E HA -0.067 4.283 4.350 0.000 0.000 0.191 158 E C 2.058 178.685 176.600 0.045 0.000 0.985 158 E CA 1.112 57.532 56.400 0.035 0.000 0.801 158 E CB -0.285 29.426 29.700 0.020 0.000 0.750 158 E HN 0.216 nan 8.360 nan 0.000 0.452 159 S N -1.497 114.237 115.700 0.056 0.000 2.456 159 S HA 0.111 4.581 4.470 0.000 0.000 0.224 159 S C 1.390 176.048 174.600 0.096 0.000 1.035 159 S CA 0.695 58.934 58.200 0.065 0.000 0.940 159 S CB 0.620 63.857 63.200 0.062 0.000 0.799 159 S HN 0.492 nan 8.310 nan 0.000 0.508 160 G N 1.908 110.784 108.800 0.126 0.000 2.184 160 G HA2 -0.272 3.689 3.960 0.000 0.000 0.264 160 G HA3 -0.272 3.689 3.960 0.000 0.000 0.264 160 G C -0.150 174.923 174.900 0.288 0.000 0.975 160 G CA 0.148 45.368 45.100 0.201 0.000 0.642 160 G HN 0.561 nan 8.290 nan 0.000 0.536 161 N N 0.931 119.748 118.700 0.196 0.000 2.520 161 N HA 0.415 5.155 4.740 0.000 0.000 0.273 161 N C 0.039 175.634 175.510 0.142 0.000 1.155 161 N CA 0.159 53.325 53.050 0.194 0.000 0.967 161 N CB 0.594 39.143 38.487 0.103 0.000 1.092 161 N HN 0.105 nan 8.380 nan 0.000 0.457 162 T N 2.635 117.235 114.554 0.077 0.000 2.779 162 T HA 0.117 4.468 4.350 0.000 0.000 0.296 162 T C 1.455 176.147 174.700 -0.013 0.000 0.938 162 T CA -0.121 61.922 62.100 -0.094 0.000 1.119 162 T CB 0.451 69.089 68.868 -0.384 0.000 0.891 162 T HN 0.351 nan 8.240 nan 0.000 0.526 163 L N 2.422 123.661 121.223 0.027 0.000 2.408 163 L HA 0.397 4.737 4.340 0.000 0.000 0.215 163 L C 0.048 177.009 176.870 0.152 0.000 1.081 163 L CA 0.168 55.054 54.840 0.078 0.000 0.840 163 L CB 0.160 42.276 42.059 0.096 0.000 1.002 163 L HN 0.589 nan 8.230 nan 0.000 0.468 164 Y N -0.572 119.689 120.300 -0.064 0.000 2.661 164 Y HA 0.423 4.973 4.550 0.000 0.000 0.339 164 Y C -1.788 174.069 175.900 -0.072 0.000 1.186 164 Y CA -1.656 56.405 58.100 -0.064 0.000 1.137 164 Y CB 1.028 39.451 38.460 -0.061 0.000 1.354 164 Y HN -0.183 nan 8.280 nan 0.000 0.469 165 I N 5.616 125.751 120.570 -0.725 0.000 2.355 165 I HA 0.301 4.471 4.170 0.000 0.000 0.288 165 I C -1.091 174.577 176.117 -0.748 0.000 0.999 165 I CA -0.927 60.048 61.300 -0.542 0.000 1.163 165 I CB 1.280 39.062 38.000 -0.363 0.000 1.316 165 I HN 0.360 nan 8.210 nan 0.000 0.454 166 L N 7.291 128.294 121.223 -0.367 0.000 2.326 166 L HA 0.510 4.850 4.340 0.000 0.000 0.278 166 L C 0.436 177.226 176.870 -0.133 0.000 1.092 166 L CA 0.364 55.089 54.840 -0.191 0.000 0.810 166 L CB 1.187 43.220 42.059 -0.043 0.000 1.153 166 L HN 0.743 nan 8.230 nan 0.000 0.439 167 T N -0.618 113.899 114.554 -0.061 0.000 2.907 167 T HA 0.385 4.735 4.350 0.000 0.000 0.290 167 T C 1.034 175.753 174.700 0.032 0.000 1.066 167 T CA -0.429 61.680 62.100 0.014 0.000 1.012 167 T CB 0.819 69.738 68.868 0.086 0.000 1.184 167 T HN 0.605 nan 8.240 nan 0.000 0.522 168 H N -0.058 119.071 119.070 0.098 0.000 2.387 168 H HA 0.079 4.635 4.556 0.000 0.000 0.299 168 H C 2.275 177.636 175.328 0.055 0.000 1.090 168 H CA 1.931 58.018 56.048 0.065 0.000 1.332 168 H CB 0.088 29.876 29.762 0.044 0.000 1.386 168 H HN 0.632 nan 8.280 nan 0.000 0.516 169 K N 0.622 121.143 120.400 0.202 0.000 2.032 169 K HA -0.232 4.088 4.320 0.000 0.000 0.209 169 K C 2.366 179.048 176.600 0.137 0.000 1.048 169 K CA 1.501 57.867 56.287 0.131 0.000 0.927 169 K CB 0.069 32.645 32.500 0.127 0.000 0.712 169 K HN 0.041 nan 8.250 nan 0.000 0.441 170 R N 1.049 121.639 120.500 0.151 0.000 2.081 170 R HA -0.033 4.307 4.340 0.000 0.000 0.235 170 R C 2.054 178.474 176.300 0.200 0.000 1.131 170 R CA 1.434 57.642 56.100 0.180 0.000 0.960 170 R CB -0.434 29.990 30.300 0.206 0.000 0.856 170 R HN 0.272 nan 8.270 nan 0.000 0.436 171 I N 0.087 120.752 120.570 0.159 0.000 2.179 171 I HA -0.261 3.909 4.170 0.000 0.000 0.242 171 I C 2.045 178.300 176.117 0.229 0.000 1.088 171 I CA 0.963 62.366 61.300 0.173 0.000 1.357 171 I CB -0.329 37.731 38.000 0.099 0.000 1.051 171 I HN 0.206 nan 8.210 nan 0.000 0.409 172 L N 1.095 122.423 121.223 0.175 0.000 2.056 172 L HA -0.212 4.128 4.340 0.000 0.000 0.207 172 L C 2.458 179.421 176.870 0.155 0.000 1.078 172 L CA 1.867 56.796 54.840 0.149 0.000 0.749 172 L CB -0.667 41.445 42.059 0.089 0.000 0.901 172 L HN 0.095 nan 8.230 nan 0.000 0.433 173 K N -1.313 119.184 120.400 0.161 0.000 2.032 173 K HA -0.281 4.039 4.320 0.000 0.000 0.209 173 K C 2.210 178.928 176.600 0.196 0.000 1.048 173 K CA 2.090 58.465 56.287 0.147 0.000 0.927 173 K CB -0.496 32.093 32.500 0.149 0.000 0.712 173 K HN 0.298 nan 8.250 nan 0.000 0.441 174 F N 1.350 121.385 119.950 0.141 0.000 2.126 174 F HA -0.185 4.342 4.527 0.000 0.000 0.299 174 F C 1.709 177.615 175.800 0.177 0.000 1.096 174 F CA 1.365 59.504 58.000 0.231 0.000 1.255 174 F CB 0.001 39.135 39.000 0.223 0.000 0.997 174 F HN -0.003 nan 8.300 nan 0.000 0.479 175 L N -0.036 121.330 121.223 0.239 0.000 1.994 175 L HA -0.238 4.102 4.340 0.000 0.000 0.208 175 L C 2.466 179.269 176.870 -0.112 0.000 1.071 175 L CA 1.687 56.515 54.840 -0.020 0.000 0.745 175 L CB -0.842 41.320 42.059 0.172 0.000 0.892 175 L HN 0.061 nan 8.230 nan 0.000 0.431 176 K N 0.956 121.358 120.400 0.003 0.000 2.044 176 K HA -0.200 4.121 4.320 0.000 0.000 0.210 176 K C 1.938 178.462 176.600 -0.127 0.000 1.049 176 K CA 1.793 58.061 56.287 -0.031 0.000 0.927 176 K CB -0.546 31.953 32.500 -0.001 0.000 0.713 176 K HN 0.164 nan 8.250 nan 0.000 0.443 177 L N -1.043 120.070 121.223 -0.183 0.000 2.005 177 L HA -0.055 4.285 4.340 0.000 0.000 0.207 177 L C 1.911 178.453 176.870 -0.547 0.000 1.072 177 L CA 1.284 55.897 54.840 -0.379 0.000 0.744 177 L CB -0.228 41.542 42.059 -0.480 0.000 0.895 177 L HN 0.129 nan 8.230 nan 0.000 0.433 178 F N -1.279 118.432 119.950 -0.398 0.000 2.727 178 F HA 0.141 4.668 4.527 0.000 0.000 0.302 178 F C 1.887 177.465 175.800 -0.369 0.000 1.097 178 F CA 0.215 58.003 58.000 -0.353 0.000 1.330 178 F CB 0.149 38.919 39.000 -0.385 0.000 1.084 178 F HN -0.051 nan 8.300 nan 0.000 0.578 179 I N -1.124 119.213 120.570 -0.389 0.000 3.645 179 I HA -0.051 4.119 4.170 0.000 0.000 0.300 179 I C 0.834 176.865 176.117 -0.145 0.000 1.260 179 I CA 0.313 61.398 61.300 -0.358 0.000 1.365 179 I CB -0.536 37.097 38.000 -0.612 0.000 1.077 179 I HN -0.174 nan 8.210 nan 0.000 0.439 180 T N 4.474 118.962 114.554 -0.110 0.000 3.782 180 T HA -0.095 4.256 4.350 0.000 0.000 0.245 180 T C 0.394 175.092 174.700 -0.004 0.000 0.743 180 T CA 0.565 62.685 62.100 0.034 0.000 2.875 180 T CB -1.450 67.402 68.868 -0.027 0.000 1.081 180 T HN 0.565 nan 8.240 nan 0.000 0.426 181 E N 1.348 121.551 120.200 0.005 0.000 2.359 181 E HA 0.534 4.885 4.350 0.000 0.000 0.266 181 E C -1.098 175.518 176.600 0.026 0.000 0.920 181 E CA -1.401 54.907 56.400 -0.154 0.000 0.788 181 E CB 1.549 31.186 29.700 -0.104 0.000 1.279 181 E HN 0.364 nan 8.360 nan 0.000 0.438 182 F N -0.703 119.204 119.950 -0.072 0.000 2.660 182 F HA 0.386 4.913 4.527 0.000 0.000 0.352 182 F C -2.472 173.293 175.800 -0.059 0.000 1.257 182 F CA -2.189 55.767 58.000 -0.073 0.000 1.200 182 F CB 0.670 39.628 39.000 -0.069 0.000 1.473 182 F HN 0.117 nan 8.300 nan 0.000 0.561 183 P HA 0.115 nan 4.420 nan 0.000 0.267 183 P C -0.532 176.790 177.300 0.038 0.000 1.328 183 P CA -0.045 63.074 63.100 0.032 0.000 0.990 183 P CB 0.722 32.427 31.700 0.008 0.000 1.168 184 K N 4.490 124.917 120.400 0.045 0.000 2.185 184 K HA 0.402 4.722 4.320 0.000 0.000 0.269 184 K C -2.365 174.171 176.600 -0.107 0.000 0.987 184 K CA -2.136 54.145 56.287 -0.011 0.000 0.865 184 K CB 0.724 33.234 32.500 0.016 0.000 1.090 184 K HN 0.180 nan 8.250 nan 0.000 0.450 185 P HA 0.071 nan 4.420 nan 0.000 0.271 185 P C -0.299 176.755 177.300 -0.410 0.000 1.216 185 P CA -0.094 62.761 63.100 -0.408 0.000 0.776 185 P CB 0.805 31.943 31.700 -0.937 0.000 0.881 186 E N 1.094 121.166 120.200 -0.213 0.000 2.160 186 E HA -0.209 4.141 4.350 0.000 0.000 0.195 186 E C 1.400 177.966 176.600 -0.057 0.000 0.991 186 E CA 1.250 57.596 56.400 -0.090 0.000 0.810 186 E CB -0.609 29.091 29.700 0.001 0.000 0.742 186 E HN 0.633 nan 8.360 nan 0.000 0.466 187 F N -0.430 119.541 119.950 0.035 0.000 2.408 187 F HA -0.053 4.474 4.527 0.000 0.000 0.300 187 F C 1.781 177.584 175.800 0.005 0.000 1.090 187 F CA 0.632 58.643 58.000 0.018 0.000 1.427 187 F CB -0.417 38.591 39.000 0.015 0.000 1.070 187 F HN -0.074 nan 8.300 nan 0.000 0.549 188 M N 0.454 119.978 119.600 -0.126 0.000 2.296 188 M HA -0.068 4.412 4.480 0.000 0.000 0.265 188 M C 1.621 177.918 176.300 -0.005 0.000 1.064 188 M CA 1.024 56.304 55.300 -0.033 0.000 1.109 188 M CB -1.316 31.189 32.600 -0.159 0.000 1.396 188 M HN 0.228 nan 8.290 nan 0.000 0.430 189 S N -0.010 115.682 115.700 -0.014 0.000 2.634 189 S HA 0.136 4.607 4.470 0.000 0.000 0.221 189 S C 0.455 175.074 174.600 0.031 0.000 0.952 189 S CA 0.017 58.216 58.200 -0.000 0.000 0.930 189 S CB 0.138 63.331 63.200 -0.012 0.000 0.780 189 S HN 0.378 nan 8.310 nan 0.000 0.498 190 K N 2.148 122.586 120.400 0.063 0.000 2.118 190 K HA 0.428 4.749 4.320 0.000 0.000 0.254 190 K C 0.222 176.860 176.600 0.064 0.000 0.961 190 K CA -0.451 55.878 56.287 0.070 0.000 0.876 190 K CB 1.294 33.850 32.500 0.094 0.000 1.077 190 K HN 0.227 nan 8.250 nan 0.000 0.440 191 S N 1.258 116.990 115.700 0.054 0.000 2.614 191 S HA 0.153 4.624 4.470 0.000 0.000 0.265 191 S C 1.381 175.992 174.600 0.017 0.000 1.303 191 S CA -0.647 57.578 58.200 0.043 0.000 1.000 191 S CB 0.431 63.667 63.200 0.060 0.000 0.935 191 S HN 0.578 nan 8.310 nan 0.000 0.551 192 L N 0.233 121.459 121.223 0.005 0.000 2.079 192 L HA -0.147 4.194 4.340 0.000 0.000 0.210 192 L C 2.889 179.722 176.870 -0.062 0.000 1.081 192 L CA 1.970 56.813 54.840 0.004 0.000 0.752 192 L CB -0.769 41.319 42.059 0.047 0.000 0.896 192 L HN 0.854 nan 8.230 nan 0.000 0.433 193 E N 0.885 120.995 120.200 -0.149 0.000 2.021 193 E HA -0.279 4.071 4.350 0.000 0.000 0.200 193 E C 2.024 178.565 176.600 -0.098 0.000 1.015 193 E CA 2.089 58.363 56.400 -0.209 0.000 0.824 193 E CB -0.099 29.450 29.700 -0.253 0.000 0.762 193 E HN 0.603 nan 8.360 nan 0.000 0.454 194 E N 0.089 120.268 120.200 -0.036 0.000 2.150 194 E HA -0.175 4.176 4.350 0.000 0.000 0.193 194 E C 2.247 178.845 176.600 -0.003 0.000 0.985 194 E CA 1.136 57.532 56.400 -0.006 0.000 0.814 194 E CB -0.343 29.370 29.700 0.022 0.000 0.752 194 E HN 0.348 nan 8.360 nan 0.000 0.466 195 L N 0.245 121.468 121.223 -0.001 0.000 2.418 195 L HA 0.004 4.344 4.340 0.000 0.000 0.218 195 L C 0.571 177.436 176.870 -0.008 0.000 1.125 195 L CA 0.281 55.117 54.840 -0.006 0.000 0.835 195 L CB -0.365 41.691 42.059 -0.006 0.000 0.953 195 L HN 0.082 nan 8.230 nan 0.000 0.454 196 Q N 0.633 120.432 119.800 -0.002 0.000 2.460 196 Q HA -0.175 4.165 4.340 0.000 0.000 0.311 196 Q C -0.574 175.479 176.000 0.088 0.000 1.396 196 Q CA 0.439 56.262 55.803 0.033 0.000 0.838 196 Q CB -1.671 27.078 28.738 0.017 0.000 1.140 196 Q HN 0.478 nan 8.270 nan 0.000 0.415 197 I N 0.271 120.907 120.570 0.111 0.000 2.354 197 I HA 0.706 4.876 4.170 0.000 0.000 0.292 197 I C 0.967 177.183 176.117 0.165 0.000 0.989 197 I CA 0.128 61.479 61.300 0.085 0.000 1.188 197 I CB 1.695 39.705 38.000 0.016 0.000 1.342 197 I HN 0.397 nan 8.210 nan 0.000 0.457 198 G N 3.449 112.263 108.800 0.022 0.000 2.408 198 G HA2 -0.018 3.942 3.960 0.000 0.000 0.682 198 G HA3 -0.018 3.942 3.960 0.000 0.000 0.682 198 G C -0.906 173.745 174.900 -0.415 0.000 1.303 198 G CA -0.688 44.267 45.100 -0.242 0.000 0.966 198 G HN 0.623 nan 8.290 nan 0.000 0.560 199 T N -0.749 113.389 114.554 -0.693 0.000 2.807 199 T HA 0.706 5.056 4.350 0.000 0.000 0.279 199 T C -0.178 174.063 174.700 -0.765 0.000 0.993 199 T CA -0.309 61.509 62.100 -0.471 0.000 0.970 199 T CB 1.004 69.738 68.868 -0.223 0.000 0.950 199 T HN 0.744 nan 8.240 nan 0.000 0.441 200 Y N 2.596 122.889 120.300 -0.013 0.000 2.717 200 Y HA 0.638 5.188 4.550 0.000 0.000 0.250 200 Y C 0.660 176.555 175.900 -0.009 0.000 1.149 200 Y CA -0.643 57.449 58.100 -0.014 0.000 1.211 200 Y CB 0.818 39.268 38.460 -0.017 0.000 1.289 200 Y HN 0.808 nan 8.280 nan 0.000 0.552 201 A N -0.278 122.580 122.820 0.063 0.000 2.566 201 A HA 0.553 4.873 4.320 0.000 0.000 0.292 201 A C -0.161 177.424 177.584 0.002 0.000 1.112 201 A CA -0.902 51.160 52.037 0.042 0.000 0.707 201 A CB 0.472 19.503 19.000 0.052 0.000 1.302 201 A HN 0.464 nan 8.150 nan 0.000 0.409 202 N N -0.333 118.366 118.700 -0.001 0.000 2.714 202 N HA -0.146 4.594 4.740 0.000 0.000 0.252 202 N C -0.328 175.139 175.510 -0.072 0.000 1.014 202 N CA 0.484 53.521 53.050 -0.021 0.000 0.735 202 N CB -1.120 37.374 38.487 0.012 0.000 0.924 202 N HN 0.515 nan 8.380 nan 0.000 0.540 203 I N 0.743 121.267 120.570 -0.076 0.000 2.452 203 I HA 0.190 4.360 4.170 0.000 0.000 0.287 203 I C 1.198 177.218 176.117 -0.161 0.000 1.079 203 I CA -0.375 60.862 61.300 -0.105 0.000 1.387 203 I CB -0.127 37.829 38.000 -0.074 0.000 1.404 203 I HN 0.254 nan 8.210 nan 0.000 0.522 204 A N 9.033 131.712 122.820 -0.236 0.000 2.404 204 A HA 0.638 4.959 4.320 0.000 0.000 0.273 204 A C 0.123 177.580 177.584 -0.211 0.000 1.144 204 A CA -0.171 51.667 52.037 -0.331 0.000 0.806 204 A CB 0.216 18.917 19.000 -0.499 0.000 1.080 204 A HN 0.791 nan 8.150 nan 0.000 0.509 205 M N 2.282 121.772 119.600 -0.183 0.000 2.618 205 M HA 0.598 5.078 4.480 0.000 0.000 0.281 205 M C -0.508 175.711 176.300 -0.135 0.000 1.267 205 M CA -0.856 54.367 55.300 -0.128 0.000 0.845 205 M CB 2.374 34.923 32.600 -0.085 0.000 1.732 205 M HN 0.624 nan 8.290 nan 0.000 0.461 206 V N -1.611 118.234 119.914 -0.114 0.000 3.158 206 V HA 0.749 4.869 4.120 0.000 0.000 0.311 206 V C -0.921 175.117 176.094 -0.094 0.000 1.181 206 V CA -1.036 61.189 62.300 -0.126 0.000 1.054 206 V CB 2.227 33.951 31.823 -0.166 0.000 1.085 206 V HN 0.900 nan 8.190 nan 0.000 0.446 207 R N -0.104 120.336 120.500 -0.099 0.000 2.758 207 R HA 0.484 4.824 4.340 0.000 0.000 0.265 207 R C 1.154 177.402 176.300 -0.087 0.000 1.016 207 R CA -0.131 55.923 56.100 -0.076 0.000 1.040 207 R CB 1.368 31.630 30.300 -0.063 0.000 1.152 207 R HN 0.896 nan 8.270 nan 0.000 0.503 208 T N 0.860 115.376 114.554 -0.063 0.000 2.684 208 T HA -0.224 4.126 4.350 0.000 0.000 0.267 208 T C 1.683 176.333 174.700 -0.083 0.000 1.032 208 T CA 2.617 64.679 62.100 -0.063 0.000 1.155 208 T CB -0.248 68.598 68.868 -0.037 0.000 0.857 208 T HN 0.806 nan 8.240 nan 0.000 0.457 209 T N -0.797 113.710 114.554 -0.078 0.000 3.081 209 T HA 0.078 4.428 4.350 0.000 0.000 0.255 209 T C 0.931 175.565 174.700 -0.110 0.000 1.113 209 T CA 0.041 62.095 62.100 -0.078 0.000 1.082 209 T CB -0.477 68.358 68.868 -0.055 0.000 0.939 209 T HN 0.218 nan 8.240 nan 0.000 0.506 210 T N 5.009 119.478 114.554 -0.141 0.000 2.822 210 T HA 0.185 4.535 4.350 0.000 0.000 0.288 210 T C -2.458 172.096 174.700 -0.243 0.000 0.991 210 T CA -0.652 61.332 62.100 -0.193 0.000 1.176 210 T CB 0.381 69.124 68.868 -0.208 0.000 0.951 210 T HN 0.261 nan 8.240 nan 0.000 0.526 211 P HA 0.120 nan 4.420 nan 0.000 0.272 211 P C 1.078 178.155 177.300 -0.371 0.000 1.223 211 P CA -0.424 62.497 63.100 -0.300 0.000 0.784 211 P CB 0.494 31.973 31.700 -0.369 0.000 0.923 212 V N 1.953 121.728 119.914 -0.230 0.000 2.332 212 V HA -0.291 3.830 4.120 0.000 0.000 0.248 212 V C 2.123 178.147 176.094 -0.118 0.000 1.055 212 V CA 2.305 64.505 62.300 -0.168 0.000 1.038 212 V CB -1.770 30.037 31.823 -0.025 0.000 0.651 212 V HN 0.657 nan 8.190 nan 0.000 0.450 213 Y N -0.006 120.176 120.300 -0.198 0.000 2.224 213 Y HA -0.140 4.411 4.550 0.000 0.000 0.289 213 Y C 2.231 178.058 175.900 -0.121 0.000 1.146 213 Y CA 1.421 59.343 58.100 -0.297 0.000 1.182 213 Y CB -1.415 36.528 38.460 -0.862 0.000 0.983 213 Y HN 0.044 nan 8.280 nan 0.000 0.524 214 V N 1.524 120.987 119.914 -0.752 0.000 2.295 214 V HA -0.303 3.818 4.120 0.000 0.000 0.246 214 V C 2.940 178.896 176.094 -0.231 0.000 1.049 214 V CA 1.873 63.903 62.300 -0.449 0.000 1.024 214 V CB -1.556 29.952 31.823 -0.525 0.000 0.648 214 V HN 0.646 nan 8.190 nan 0.000 0.447 215 A N -0.081 122.595 122.820 -0.241 0.000 1.917 215 A HA -0.208 4.112 4.320 0.000 0.000 0.219 215 A C 2.249 179.788 177.584 -0.074 0.000 1.182 215 A CA 2.051 53.972 52.037 -0.194 0.000 0.633 215 A CB -0.626 18.295 19.000 -0.133 0.000 0.819 215 A HN 0.501 nan 8.150 nan 0.000 0.448 216 L N -0.805 120.490 121.223 0.120 0.000 1.989 216 L HA -0.195 4.145 4.340 0.000 0.000 0.211 216 L C 2.897 179.766 176.870 -0.002 0.000 1.071 216 L CA 1.345 56.310 54.840 0.209 0.000 0.749 216 L CB -1.041 41.131 42.059 0.188 0.000 0.890 216 L HN 0.510 nan 8.230 nan 0.000 0.431 217 G N 0.180 108.939 108.800 -0.068 0.000 2.469 217 G HA2 -0.266 3.694 3.960 0.000 0.000 0.219 217 G HA3 -0.266 3.694 3.960 0.000 0.000 0.219 217 G C 1.553 176.369 174.900 -0.140 0.000 1.150 217 G CA 1.021 45.980 45.100 -0.236 0.000 0.763 217 G HN 0.314 nan 8.290 nan 0.000 0.561 218 I N -0.436 120.080 120.570 -0.090 0.000 2.202 218 I HA -0.064 4.107 4.170 0.000 0.000 0.242 218 I C 2.502 178.636 176.117 0.028 0.000 1.091 218 I CA 0.783 62.072 61.300 -0.019 0.000 1.368 218 I CB -0.301 37.598 38.000 -0.168 0.000 1.058 218 I HN 0.134 nan 8.210 nan 0.000 0.410 219 F N 0.154 120.114 119.950 0.018 0.000 2.091 219 F HA -0.281 4.246 4.527 0.000 0.000 0.299 219 F C 2.536 178.310 175.800 -0.042 0.000 1.103 219 F CA 1.277 59.275 58.000 -0.005 0.000 1.228 219 F CB -0.623 38.357 39.000 -0.034 0.000 0.984 219 F HN -0.160 nan 8.300 nan 0.000 0.477 220 V N -0.400 119.551 119.914 0.062 0.000 2.343 220 V HA -0.335 3.785 4.120 0.000 0.000 0.247 220 V C 2.177 178.231 176.094 -0.066 0.000 1.051 220 V CA 2.176 64.434 62.300 -0.070 0.000 1.036 220 V CB -0.643 30.999 31.823 -0.301 0.000 0.654 220 V HN 0.374 nan 8.190 nan 0.000 0.451 221 Q N -1.430 118.307 119.800 -0.106 0.000 2.137 221 Q HA -0.119 4.221 4.340 0.000 0.000 0.198 221 Q C 2.174 178.008 176.000 -0.277 0.000 0.960 221 Q CA 1.153 56.827 55.803 -0.214 0.000 0.847 221 Q CB 0.084 28.626 28.738 -0.327 0.000 0.915 221 Q HN 0.721 nan 8.270 nan 0.000 0.448 222 H N -0.475 118.601 119.070 0.011 0.000 2.595 222 H HA 0.241 4.797 4.556 0.000 0.000 0.265 222 H C -0.088 175.273 175.328 0.055 0.000 0.953 222 H CA 0.327 56.389 56.048 0.023 0.000 1.197 222 H CB 0.538 30.298 29.762 -0.003 0.000 1.438 222 H HN 0.142 nan 8.280 nan 0.000 0.531 223 R N 0.514 121.118 120.500 0.174 0.000 2.994 223 R HA -0.106 4.234 4.340 0.000 0.000 0.267 223 R C -1.396 175.006 176.300 0.171 0.000 0.914 223 R CA 0.068 56.260 56.100 0.153 0.000 0.668 223 R CB -1.529 28.839 30.300 0.113 0.000 1.524 223 R HN -0.016 nan 8.270 nan 0.000 0.478 224 V N 0.601 120.641 119.914 0.211 0.000 2.851 224 V HA 0.189 4.309 4.120 0.000 0.000 0.307 224 V C 0.981 177.202 176.094 0.211 0.000 1.129 224 V CA 0.129 62.542 62.300 0.187 0.000 0.932 224 V CB 2.311 34.228 31.823 0.158 0.000 1.024 224 V HN 0.547 nan 8.190 nan 0.000 0.426 225 S N 2.609 118.350 115.700 0.067 0.000 2.496 225 S HA 0.529 4.999 4.470 0.000 0.000 0.224 225 S C 0.478 175.093 174.600 0.025 0.000 0.996 225 S CA 0.480 58.619 58.200 -0.101 0.000 0.927 225 S CB 0.387 63.356 63.200 -0.385 0.000 0.774 225 S HN 1.513 nan 8.310 nan 0.000 0.524 226 A N 0.480 123.423 122.820 0.206 0.000 2.604 226 A HA 0.713 5.033 4.320 0.000 0.000 0.295 226 A C -1.687 176.000 177.584 0.172 0.000 1.067 226 A CA -0.912 51.269 52.037 0.239 0.000 0.683 226 A CB 0.881 19.937 19.000 0.093 0.000 1.281 226 A HN 0.310 nan 8.150 nan 0.000 0.407 227 L N 1.569 122.873 121.223 0.134 0.000 2.343 227 L HA 0.453 4.793 4.340 0.000 0.000 0.278 227 L C -2.599 174.294 176.870 0.040 0.000 0.996 227 L CA -2.042 52.800 54.840 0.003 0.000 0.831 227 L CB 2.180 44.159 42.059 -0.133 0.000 1.232 227 L HN 0.375 nan 8.230 nan 0.000 0.413 228 P HA 0.024 nan 4.420 nan 0.000 0.267 228 P C -0.589 176.713 177.300 0.004 0.000 1.205 228 P CA -0.101 63.010 63.100 0.019 0.000 0.765 228 P CB 0.771 32.472 31.700 0.002 0.000 0.828 229 V N 5.097 125.023 119.914 0.020 0.000 2.364 229 V HA 0.275 4.395 4.120 0.000 0.000 0.272 229 V C 0.606 176.701 176.094 0.002 0.000 1.036 229 V CA -0.366 61.930 62.300 -0.005 0.000 0.880 229 V CB 1.097 32.915 31.823 -0.008 0.000 0.991 229 V HN 0.377 nan 8.190 nan 0.000 0.460 230 V N 1.815 121.721 119.914 -0.013 0.000 2.815 230 V HA 0.790 4.910 4.120 0.000 0.000 0.314 230 V C -0.150 175.940 176.094 -0.006 0.000 1.064 230 V CA -0.867 61.432 62.300 -0.002 0.000 0.952 230 V CB 1.962 33.782 31.823 -0.006 0.000 1.020 230 V HN 0.782 nan 8.190 nan 0.000 0.439 231 D N 1.751 122.154 120.400 0.005 0.000 2.425 231 D HA 0.116 4.756 4.640 0.000 0.000 0.274 231 D C 1.133 177.431 176.300 -0.002 0.000 1.242 231 D CA 0.268 54.270 54.000 0.003 0.000 1.060 231 D CB 0.208 41.016 40.800 0.013 0.000 1.112 231 D HN 0.797 nan 8.370 nan 0.000 0.561 232 E N -0.453 119.746 120.200 -0.002 0.000 2.204 232 E HA -0.194 4.156 4.350 0.000 0.000 0.194 232 E C 1.144 177.743 176.600 -0.003 0.000 0.989 232 E CA 0.853 57.250 56.400 -0.005 0.000 0.824 232 E CB -0.322 29.376 29.700 -0.004 0.000 0.756 232 E HN 0.368 nan 8.360 nan 0.000 0.477 233 K N 0.014 120.415 120.400 0.003 0.000 2.387 233 K HA 0.142 4.462 4.320 0.000 0.000 0.198 233 K C 0.741 177.346 176.600 0.009 0.000 1.022 233 K CA 0.381 56.670 56.287 0.003 0.000 1.128 233 K CB 0.785 33.287 32.500 0.004 0.000 0.853 233 K HN 0.326 nan 8.250 nan 0.000 0.523 234 G N 2.351 111.156 108.800 0.009 0.000 2.148 234 G HA2 -0.315 3.645 3.960 0.000 0.000 0.254 234 G HA3 -0.315 3.645 3.960 0.000 0.000 0.254 234 G C -0.204 174.711 174.900 0.024 0.000 0.981 234 G CA -0.031 45.075 45.100 0.011 0.000 0.670 234 G HN 0.284 nan 8.290 nan 0.000 0.528 235 R N -0.435 120.083 120.500 0.031 0.000 2.438 235 R HA 0.477 4.818 4.340 0.000 0.000 0.287 235 R C 0.412 176.735 176.300 0.039 0.000 1.077 235 R CA -0.366 55.761 56.100 0.045 0.000 1.034 235 R CB 1.825 32.157 30.300 0.053 0.000 0.993 235 R HN 0.175 nan 8.270 nan 0.000 0.459 236 V N 5.065 125.004 119.914 0.043 0.000 2.488 236 V HA 0.054 4.174 4.120 0.000 0.000 0.277 236 V C 0.869 177.002 176.094 0.064 0.000 1.046 236 V CA 0.226 62.553 62.300 0.045 0.000 0.986 236 V CB 1.284 33.132 31.823 0.041 0.000 0.989 236 V HN 0.740 nan 8.190 nan 0.000 0.475 237 V N 2.231 122.191 119.914 0.075 0.000 3.562 237 V HA 0.558 4.679 4.120 0.000 0.000 0.270 237 V C 0.436 176.634 176.094 0.173 0.000 1.418 237 V CA 0.423 62.787 62.300 0.107 0.000 1.033 237 V CB 0.557 32.426 31.823 0.076 0.000 0.820 237 V HN 0.775 nan 8.190 nan 0.000 0.441 238 D N -0.897 119.584 120.400 0.135 0.000 2.768 238 D HA 0.573 5.213 4.640 0.000 0.000 0.327 238 D C -1.881 174.481 176.300 0.104 0.000 1.302 238 D CA -0.335 53.739 54.000 0.123 0.000 0.897 238 D CB 2.995 43.764 40.800 -0.051 0.000 1.420 238 D HN 0.133 nan 8.370 nan 0.000 0.494 239 I N 1.420 122.025 120.570 0.059 0.000 2.571 239 I HA 0.366 4.537 4.170 0.000 0.000 0.289 239 I C -1.934 174.260 176.117 0.128 0.000 1.115 239 I CA -0.500 60.861 61.300 0.102 0.000 1.045 239 I CB 1.675 39.756 38.000 0.136 0.000 1.238 239 I HN 0.318 nan 8.210 nan 0.000 0.424 240 Y N 6.823 127.140 120.300 0.029 0.000 2.491 240 Y HA 0.625 5.175 4.550 0.000 0.000 0.334 240 Y C -0.036 175.998 175.900 0.223 0.000 0.969 240 Y CA -0.140 58.012 58.100 0.085 0.000 1.241 240 Y CB 1.068 39.564 38.460 0.060 0.000 1.105 240 Y HN 0.651 nan 8.280 nan 0.000 0.503 241 S N 3.968 119.578 115.700 -0.150 0.000 2.672 241 S HA 0.279 4.749 4.470 0.000 0.000 0.276 241 S C 1.053 175.407 174.600 -0.409 0.000 1.207 241 S CA -0.645 57.477 58.200 -0.130 0.000 1.002 241 S CB 1.274 64.447 63.200 -0.045 0.000 0.998 241 S HN 0.905 nan 8.310 nan 0.000 0.542 242 K N 1.315 121.417 120.400 -0.497 0.000 2.097 242 K HA -0.088 4.232 4.320 0.000 0.000 0.206 242 K C 1.668 178.070 176.600 -0.329 0.000 1.049 242 K CA 1.360 57.253 56.287 -0.656 0.000 0.933 242 K CB -0.344 31.763 32.500 -0.655 0.000 0.717 242 K HN 0.688 nan 8.250 nan 0.000 0.442 243 F N 2.889 122.649 119.950 -0.317 0.000 2.115 243 F HA -0.298 4.229 4.527 0.000 0.000 0.300 243 F C 1.423 177.109 175.800 -0.191 0.000 1.092 243 F CA 1.727 59.600 58.000 -0.211 0.000 1.245 243 F CB -0.003 38.908 39.000 -0.149 0.000 0.995 243 F HN 0.066 nan 8.300 nan 0.000 0.481 244 D N -0.288 120.091 120.400 -0.035 0.000 2.363 244 D HA -0.054 4.586 4.640 0.000 0.000 0.226 244 D C 2.259 178.474 176.300 -0.141 0.000 1.020 244 D CA 0.757 54.716 54.000 -0.068 0.000 0.892 244 D CB 0.063 40.828 40.800 -0.058 0.000 0.900 244 D HN 0.292 nan 8.370 nan 0.000 0.531 245 V N 1.123 120.907 119.914 -0.215 0.000 2.725 245 V HA -0.141 3.980 4.120 0.000 0.000 0.247 245 V C 2.290 178.411 176.094 0.045 0.000 1.058 245 V CA 0.659 62.923 62.300 -0.059 0.000 1.080 245 V CB -0.324 31.427 31.823 -0.120 0.000 0.713 245 V HN 0.155 nan 8.190 nan 0.000 0.465 246 I N 0.351 120.804 120.570 -0.196 0.000 2.916 246 I HA -0.125 4.045 4.170 0.000 0.000 0.267 246 I C 2.072 177.990 176.117 -0.332 0.000 1.263 246 I CA 1.333 62.370 61.300 -0.438 0.000 1.471 246 I CB -1.229 36.449 38.000 -0.537 0.000 1.089 246 I HN 0.280 nan 8.210 nan 0.000 0.468 247 N N 1.951 120.510 118.700 -0.235 0.000 2.137 247 N HA -0.201 4.539 4.740 0.000 0.000 0.190 247 N C 1.684 177.084 175.510 -0.183 0.000 1.017 247 N CA 1.547 54.464 53.050 -0.222 0.000 0.859 247 N CB -0.031 38.350 38.487 -0.177 0.000 1.002 247 N HN 0.309 nan 8.380 nan 0.000 0.428 248 L N 1.424 122.628 121.223 -0.032 0.000 2.191 248 L HA -0.015 4.325 4.340 0.000 0.000 0.212 248 L C 2.566 179.463 176.870 0.044 0.000 1.103 248 L CA 1.198 56.073 54.840 0.058 0.000 0.769 248 L CB -1.577 40.642 42.059 0.267 0.000 0.908 248 L HN 0.188 nan 8.230 nan 0.000 0.438 249 A N -0.760 122.092 122.820 0.053 0.000 2.121 249 A HA 0.019 4.340 4.320 0.000 0.000 0.218 249 A C 2.456 180.090 177.584 0.084 0.000 1.154 249 A CA 1.261 53.336 52.037 0.064 0.000 0.679 249 A CB -0.471 18.354 19.000 -0.291 0.000 0.795 249 A HN 0.354 nan 8.150 nan 0.000 0.458 250 A N 0.532 123.340 122.820 -0.019 0.000 1.970 250 A HA 0.068 4.388 4.320 0.000 0.000 0.216 250 A C 1.139 178.726 177.584 0.005 0.000 1.170 250 A CA 0.815 52.900 52.037 0.081 0.000 0.645 250 A CB -0.387 18.566 19.000 -0.078 0.000 0.816 250 A HN 0.766 nan 8.150 nan 0.000 0.447 251 E N -0.313 119.786 120.200 -0.168 0.000 2.374 251 E HA 0.269 4.619 4.350 0.000 0.000 0.260 251 E C -0.192 176.193 176.600 -0.357 0.000 1.101 251 E CA -0.431 55.836 56.400 -0.222 0.000 0.907 251 E CB 0.594 30.167 29.700 -0.212 0.000 1.014 251 E HN 0.187 nan 8.360 nan 0.000 0.427 252 K N 0.385 120.633 120.400 -0.254 0.000 2.374 252 K HA 0.038 4.358 4.320 0.000 0.000 0.196 252 K C 0.976 177.464 176.600 -0.187 0.000 1.023 252 K CA 0.816 56.965 56.287 -0.230 0.000 1.103 252 K CB 0.448 32.863 32.500 -0.142 0.000 0.848 252 K HN 0.760 nan 8.250 nan 0.000 0.528 253 T N -3.965 110.462 114.554 -0.212 0.000 3.019 253 T HA 0.012 4.362 4.350 0.000 0.000 0.247 253 T C 0.813 175.552 174.700 0.064 0.000 0.992 253 T CA -0.074 61.997 62.100 -0.048 0.000 1.036 253 T CB -0.282 68.581 68.868 -0.008 0.000 1.063 253 T HN 0.203 nan 8.240 nan 0.000 0.476 254 Y N 1.946 122.247 120.300 0.002 0.000 4.879 254 Y HA -0.328 4.222 4.550 0.000 0.000 0.235 254 Y C 1.224 177.185 175.900 0.101 0.000 0.988 254 Y CA 0.934 59.033 58.100 -0.002 0.000 1.960 254 Y CB -2.603 35.745 38.460 -0.186 0.000 1.534 254 Y HN 0.414 nan 8.280 nan 0.000 0.550 255 N N 0.398 119.225 118.700 0.212 0.000 2.459 255 N HA -0.064 4.677 4.740 0.000 0.000 0.181 255 N C 0.283 175.886 175.510 0.156 0.000 1.046 255 N CA 0.464 53.632 53.050 0.196 0.000 0.904 255 N CB -0.112 38.456 38.487 0.134 0.000 0.964 255 N HN 0.400 nan 8.380 nan 0.000 0.444 256 N N 1.193 119.967 118.700 0.124 0.000 3.259 256 N HA 0.104 4.844 4.740 0.000 0.000 0.308 256 N C 0.079 175.659 175.510 0.116 0.000 1.334 256 N CA 0.114 53.227 53.050 0.104 0.000 1.202 256 N CB 0.413 38.946 38.487 0.077 0.000 1.485 256 N HN 0.305 nan 8.380 nan 0.000 0.549 257 L N -0.596 120.709 121.223 0.136 0.000 2.590 257 L HA 0.134 4.474 4.340 0.000 0.000 0.227 257 L C 1.143 178.121 176.870 0.180 0.000 1.099 257 L CA 0.253 55.162 54.840 0.114 0.000 0.872 257 L CB 0.282 42.365 42.059 0.041 0.000 1.088 257 L HN 0.032 nan 8.230 nan 0.000 0.479 258 D N 0.533 121.043 120.400 0.184 0.000 2.347 258 D HA -0.011 4.629 4.640 0.000 0.000 0.213 258 D C 0.971 177.353 176.300 0.136 0.000 0.985 258 D CA 0.535 54.679 54.000 0.240 0.000 0.879 258 D CB 0.262 41.165 40.800 0.173 0.000 0.919 258 D HN 0.208 nan 8.370 nan 0.000 0.526 259 V N 0.256 120.218 119.914 0.079 0.000 2.924 259 V HA 0.233 4.353 4.120 0.000 0.000 0.305 259 V C 0.795 176.872 176.094 -0.029 0.000 1.073 259 V CA -1.115 61.202 62.300 0.028 0.000 1.098 259 V CB 1.152 32.993 31.823 0.030 0.000 1.000 259 V HN 0.086 nan 8.190 nan 0.000 0.484 260 S N 2.527 118.195 115.700 -0.054 0.000 2.600 260 S HA 0.201 4.671 4.470 0.000 0.000 0.265 260 S C 0.946 175.446 174.600 -0.166 0.000 1.325 260 S CA 0.113 58.247 58.200 -0.111 0.000 1.002 260 S CB 1.270 64.417 63.200 -0.088 0.000 0.921 260 S HN 0.911 nan 8.310 nan 0.000 0.554 261 V N 2.512 122.269 119.914 -0.262 0.000 2.332 261 V HA -0.184 3.936 4.120 0.000 0.000 0.248 261 V C 2.762 178.722 176.094 -0.224 0.000 1.055 261 V CA 2.589 64.644 62.300 -0.408 0.000 1.038 261 V CB -1.615 29.911 31.823 -0.495 0.000 0.651 261 V HN 1.070 nan 8.190 nan 0.000 0.450 262 T N -0.599 113.869 114.554 -0.143 0.000 2.652 262 T HA -0.302 4.048 4.350 0.000 0.000 0.267 262 T C 1.963 176.627 174.700 -0.060 0.000 1.039 262 T CA 2.018 64.066 62.100 -0.087 0.000 1.153 262 T CB -0.248 68.582 68.868 -0.064 0.000 0.863 262 T HN 0.417 nan 8.240 nan 0.000 0.428 263 K N 0.843 121.212 120.400 -0.052 0.000 2.097 263 K HA 0.013 4.333 4.320 0.000 0.000 0.206 263 K C 2.466 179.068 176.600 0.004 0.000 1.049 263 K CA 1.063 57.334 56.287 -0.027 0.000 0.933 263 K CB -0.290 32.198 32.500 -0.020 0.000 0.717 263 K HN 0.297 nan 8.250 nan 0.000 0.442 264 A N 0.703 123.528 122.820 0.008 0.000 2.019 264 A HA -0.094 4.227 4.320 0.000 0.000 0.219 264 A C 1.902 179.573 177.584 0.145 0.000 1.164 264 A CA 1.101 53.193 52.037 0.092 0.000 0.644 264 A CB -0.365 18.676 19.000 0.068 0.000 0.805 264 A HN 0.298 nan 8.150 nan 0.000 0.449 265 L N -1.018 120.253 121.223 0.080 0.000 2.418 265 L HA -0.099 4.241 4.340 0.000 0.000 0.218 265 L C 2.512 179.397 176.870 0.025 0.000 1.125 265 L CA 0.436 55.316 54.840 0.067 0.000 0.835 265 L CB -0.339 41.711 42.059 -0.015 0.000 0.953 265 L HN 0.454 nan 8.230 nan 0.000 0.454 266 Q N -0.699 119.105 119.800 0.007 0.000 2.181 266 Q HA -0.223 4.117 4.340 0.000 0.000 0.205 266 Q C 1.582 177.570 176.000 -0.021 0.000 0.980 266 Q CA 1.090 56.875 55.803 -0.030 0.000 0.862 266 Q CB -0.116 28.579 28.738 -0.072 0.000 0.905 266 Q HN 0.494 nan 8.270 nan 0.000 0.429 267 H N 0.488 119.565 119.070 0.011 0.000 2.568 267 H HA 0.072 4.628 4.556 0.000 0.000 0.275 267 H C 0.163 175.506 175.328 0.024 0.000 1.028 267 H CA 0.425 56.481 56.048 0.013 0.000 1.173 267 H CB 0.058 29.832 29.762 0.019 0.000 1.335 267 H HN 0.105 nan 8.280 nan 0.000 0.614 268 R N 0.292 120.875 120.500 0.138 0.000 2.641 268 R HA 0.075 4.415 4.340 0.000 0.000 0.269 268 R C 0.236 176.600 176.300 0.105 0.000 1.074 268 R CA -0.021 56.158 56.100 0.132 0.000 1.133 268 R CB 0.769 31.140 30.300 0.118 0.000 1.029 268 R HN 0.006 nan 8.270 nan 0.000 0.488 269 S N 2.032 117.798 115.700 0.111 0.000 2.429 269 S HA 0.336 4.806 4.470 0.000 0.000 0.302 269 S C -1.158 173.487 174.600 0.074 0.000 1.115 269 S CA -0.246 57.973 58.200 0.031 0.000 1.095 269 S CB 0.122 63.306 63.200 -0.026 0.000 0.987 269 S HN 0.614 nan 8.310 nan 0.000 0.474 270 H N 1.160 120.269 119.070 0.065 0.000 3.002 270 H HA -0.128 4.428 4.556 0.000 0.000 0.198 270 H C -1.692 173.691 175.328 0.091 0.000 1.140 270 H CA -0.476 55.628 56.048 0.092 0.000 1.488 270 H CB -0.850 28.983 29.762 0.120 0.000 1.750 270 H HN 0.735 nan 8.280 nan 0.000 0.365 271 Y N 1.536 121.989 120.300 0.256 0.000 2.537 271 Y HA 0.083 4.634 4.550 0.000 0.000 0.339 271 Y C 0.806 176.802 175.900 0.160 0.000 1.066 271 Y CA -0.043 58.152 58.100 0.158 0.000 1.357 271 Y CB 0.136 38.645 38.460 0.081 0.000 1.175 271 Y HN 0.337 nan 8.280 nan 0.000 0.525 272 F N 5.563 125.647 119.950 0.223 0.000 2.494 272 F HA 0.110 4.637 4.527 0.000 0.000 0.351 272 F C 1.250 177.136 175.800 0.143 0.000 1.205 272 F CA -0.604 57.482 58.000 0.144 0.000 1.125 272 F CB 0.331 39.395 39.000 0.106 0.000 1.268 272 F HN 0.588 nan 8.300 nan 0.000 0.593 273 E N 3.895 123.914 120.200 -0.301 0.000 2.110 273 E HA 0.179 4.529 4.350 0.000 0.000 0.193 273 E C 0.798 177.100 176.600 -0.497 0.000 0.988 273 E CA 1.266 57.483 56.400 -0.305 0.000 0.804 273 E CB -0.115 29.442 29.700 -0.238 0.000 0.745 273 E HN 0.827 nan 8.360 nan 0.000 0.458 274 G N -1.616 106.568 108.800 -1.027 0.000 2.336 274 G HA2 0.163 4.124 3.960 0.000 0.000 0.300 274 G HA3 0.163 4.124 3.960 0.000 0.000 0.300 274 G C -1.370 173.063 174.900 -0.778 0.000 1.375 274 G CA -0.508 44.054 45.100 -0.897 0.000 0.885 274 G HN 0.546 nan 8.290 nan 0.000 0.599 275 V N 0.542 120.333 119.914 -0.204 0.000 2.614 275 V HA 0.668 4.788 4.120 0.000 0.000 0.291 275 V C 0.388 176.448 176.094 -0.057 0.000 1.049 275 V CA -0.573 61.745 62.300 0.030 0.000 1.038 275 V CB 0.514 32.458 31.823 0.202 0.000 0.980 275 V HN 0.698 nan 8.190 nan 0.000 0.481 276 L N 7.425 128.621 121.223 -0.044 0.000 2.315 276 L HA 0.463 4.803 4.340 0.000 0.000 0.283 276 L C 0.478 177.305 176.870 -0.072 0.000 1.089 276 L CA 0.190 54.988 54.840 -0.070 0.000 0.833 276 L CB 0.262 42.285 42.059 -0.061 0.000 1.170 276 L HN 0.705 nan 8.230 nan 0.000 0.442 277 K N 2.600 122.932 120.400 -0.114 0.000 2.313 277 K HA 0.836 5.156 4.320 0.000 0.000 0.235 277 K C -0.748 175.713 176.600 -0.232 0.000 1.035 277 K CA -0.663 55.524 56.287 -0.167 0.000 0.868 277 K CB 2.192 34.568 32.500 -0.207 0.000 1.232 277 K HN 0.782 nan 8.250 nan 0.000 0.459 278 C N -1.799 117.314 119.300 -0.312 0.000 3.336 278 C HA 0.631 5.091 4.460 0.000 0.000 0.339 278 C C -1.409 173.270 174.990 -0.518 0.000 1.468 278 C CA -1.174 57.623 59.018 -0.368 0.000 1.287 278 C CB -0.093 27.565 27.740 -0.136 0.000 1.682 278 C HN 0.794 nan 8.230 nan 0.000 0.451 279 Y N -0.122 120.191 120.300 0.022 0.000 2.567 279 Y HA 0.607 5.157 4.550 0.000 0.000 0.333 279 Y C 1.234 177.123 175.900 -0.019 0.000 1.106 279 Y CA -1.043 57.070 58.100 0.021 0.000 1.157 279 Y CB 1.063 39.554 38.460 0.051 0.000 1.277 279 Y HN 0.561 nan 8.280 nan 0.000 0.490 280 L N 0.797 122.046 121.223 0.044 0.000 2.362 280 L HA -0.144 4.196 4.340 0.000 0.000 0.219 280 L C 1.338 178.028 176.870 -0.300 0.000 1.134 280 L CA 1.115 55.819 54.840 -0.225 0.000 0.807 280 L CB -0.291 41.458 42.059 -0.516 0.000 0.927 280 L HN 0.715 nan 8.230 nan 0.000 0.447 281 H N -0.861 118.255 119.070 0.077 0.000 2.586 281 H HA 0.242 4.799 4.556 0.000 0.000 0.273 281 H C 0.180 175.536 175.328 0.048 0.000 0.997 281 H CA -0.119 55.950 56.048 0.036 0.000 1.177 281 H CB 0.274 30.039 29.762 0.004 0.000 1.471 281 H HN 0.416 nan 8.280 nan 0.000 0.538 282 E N 1.994 122.287 120.200 0.154 0.000 2.354 282 E HA 0.071 4.421 4.350 0.000 0.000 0.269 282 E C 0.513 177.153 176.600 0.067 0.000 1.036 282 E CA -0.178 56.288 56.400 0.111 0.000 0.876 282 E CB 1.144 30.912 29.700 0.113 0.000 1.009 282 E HN 0.215 nan 8.360 nan 0.000 0.416 283 T N -0.059 114.525 114.554 0.050 0.000 2.900 283 T HA 0.011 4.361 4.350 0.000 0.000 0.307 283 T C 1.291 176.008 174.700 0.029 0.000 1.065 283 T CA -0.661 61.460 62.100 0.036 0.000 1.105 283 T CB 0.675 69.554 68.868 0.018 0.000 0.979 283 T HN 0.455 nan 8.240 nan 0.000 0.544 284 L N 0.553 121.800 121.223 0.039 0.000 2.043 284 L HA -0.145 4.195 4.340 0.000 0.000 0.212 284 L C 2.823 179.700 176.870 0.011 0.000 1.075 284 L CA 2.389 57.250 54.840 0.035 0.000 0.752 284 L CB -0.663 41.446 42.059 0.083 0.000 0.891 284 L HN 1.041 nan 8.230 nan 0.000 0.432 285 E N -0.211 119.987 120.200 -0.003 0.000 2.049 285 E HA -0.289 4.061 4.350 0.000 0.000 0.198 285 E C 2.067 178.640 176.600 -0.046 0.000 1.007 285 E CA 1.659 58.032 56.400 -0.045 0.000 0.809 285 E CB -0.113 29.529 29.700 -0.097 0.000 0.749 285 E HN 0.568 nan 8.360 nan 0.000 0.450 286 A N 0.249 123.050 122.820 -0.031 0.000 1.940 286 A HA -0.174 4.146 4.320 0.000 0.000 0.219 286 A C 2.089 179.662 177.584 -0.018 0.000 1.176 286 A CA 1.498 53.522 52.037 -0.022 0.000 0.631 286 A CB -0.507 18.492 19.000 -0.001 0.000 0.814 286 A HN 0.329 nan 8.150 nan 0.000 0.446 287 I N -0.209 120.354 120.570 -0.012 0.000 2.233 287 I HA -0.175 3.995 4.170 0.000 0.000 0.243 287 I C 2.292 178.394 176.117 -0.026 0.000 1.093 287 I CA 0.959 62.248 61.300 -0.017 0.000 1.380 287 I CB -0.251 37.743 38.000 -0.010 0.000 1.067 287 I HN 0.298 nan 8.210 nan 0.000 0.413 288 I N 0.665 121.221 120.570 -0.023 0.000 2.151 288 I HA -0.357 3.814 4.170 0.000 0.000 0.243 288 I C 2.131 178.234 176.117 -0.022 0.000 1.080 288 I CA 1.414 62.702 61.300 -0.021 0.000 1.339 288 I CB -0.638 37.356 38.000 -0.009 0.000 1.039 288 I HN 0.321 nan 8.210 nan 0.000 0.409 289 N N 0.725 119.406 118.700 -0.031 0.000 2.069 289 N HA -0.216 4.524 4.740 0.000 0.000 0.191 289 N C 1.880 177.371 175.510 -0.031 0.000 1.031 289 N CA 1.272 54.301 53.050 -0.035 0.000 0.852 289 N CB -0.492 37.967 38.487 -0.047 0.000 1.018 289 N HN 0.323 nan 8.380 nan 0.000 0.423 290 R N 0.068 120.548 120.500 -0.032 0.000 2.075 290 R HA -0.025 4.315 4.340 0.000 0.000 0.232 290 R C 1.759 178.037 176.300 -0.037 0.000 1.126 290 R CA 0.811 56.890 56.100 -0.036 0.000 0.963 290 R CB -0.232 30.045 30.300 -0.038 0.000 0.858 290 R HN 0.061 nan 8.270 nan 0.000 0.435 291 L N 0.275 121.477 121.223 -0.035 0.000 2.056 291 L HA -0.093 4.248 4.340 0.000 0.000 0.207 291 L C 2.204 179.059 176.870 -0.025 0.000 1.078 291 L CA 1.340 56.158 54.840 -0.037 0.000 0.749 291 L CB -0.571 41.462 42.059 -0.044 0.000 0.901 291 L HN 0.042 nan 8.230 nan 0.000 0.433 292 V N 0.507 120.411 119.914 -0.016 0.000 2.358 292 V HA -0.243 3.877 4.120 0.000 0.000 0.246 292 V C 2.530 178.620 176.094 -0.007 0.000 1.047 292 V CA 1.749 64.048 62.300 -0.002 0.000 1.035 292 V CB -0.630 31.196 31.823 0.005 0.000 0.658 292 V HN 0.632 nan 8.190 nan 0.000 0.452 293 E N 1.189 121.378 120.200 -0.019 0.000 2.152 293 E HA -0.128 4.222 4.350 0.000 0.000 0.192 293 E C 2.060 178.643 176.600 -0.029 0.000 0.983 293 E CA 1.370 57.756 56.400 -0.023 0.000 0.818 293 E CB -0.317 29.366 29.700 -0.028 0.000 0.758 293 E HN 0.505 nan 8.360 nan 0.000 0.467 294 A N 1.362 124.161 122.820 -0.034 0.000 2.067 294 A HA -0.101 4.219 4.320 0.000 0.000 0.217 294 A C 0.773 178.335 177.584 -0.037 0.000 1.156 294 A CA 0.845 52.856 52.037 -0.043 0.000 0.683 294 A CB -0.351 18.620 19.000 -0.048 0.000 0.808 294 A HN 0.360 nan 8.150 nan 0.000 0.455 295 E N -1.530 118.657 120.200 -0.023 0.000 2.637 295 E HA -0.156 4.194 4.350 0.000 0.000 0.265 295 E C -0.219 176.366 176.600 -0.024 0.000 1.073 295 E CA 0.528 56.920 56.400 -0.012 0.000 0.778 295 E CB -2.291 27.405 29.700 -0.007 0.000 1.362 295 E HN 0.411 nan 8.360 nan 0.000 0.413 296 V N -0.749 119.150 119.914 -0.025 0.000 2.975 296 V HA 0.297 4.417 4.120 0.000 0.000 0.318 296 V C 1.134 177.234 176.094 0.010 0.000 1.077 296 V CA 0.077 62.367 62.300 -0.018 0.000 1.000 296 V CB 1.870 33.679 31.823 -0.022 0.000 1.066 296 V HN 0.353 nan 8.190 nan 0.000 0.452 297 H N 3.241 122.278 119.070 -0.056 0.000 2.482 297 H HA 0.293 4.850 4.556 0.000 0.000 0.286 297 H C 0.817 176.117 175.328 -0.046 0.000 1.017 297 H CA 1.026 57.047 56.048 -0.046 0.000 1.322 297 H CB 0.183 29.908 29.762 -0.063 0.000 1.426 297 H HN 0.530 nan 8.280 nan 0.000 0.546 298 R N 0.134 120.657 120.500 0.038 0.000 2.734 298 R HA 0.264 4.605 4.340 0.000 0.000 0.271 298 R C -2.036 174.254 176.300 -0.017 0.000 1.021 298 R CA -0.822 55.272 56.100 -0.010 0.000 0.893 298 R CB 0.536 30.856 30.300 0.033 0.000 1.244 298 R HN 0.145 nan 8.270 nan 0.000 0.464 299 L N 1.214 122.414 121.223 -0.039 0.000 2.325 299 L HA 0.555 4.895 4.340 0.000 0.000 0.278 299 L C -0.070 176.773 176.870 -0.045 0.000 1.023 299 L CA -1.545 53.269 54.840 -0.045 0.000 0.811 299 L CB 2.134 44.156 42.059 -0.061 0.000 1.249 299 L HN 0.276 nan 8.230 nan 0.000 0.431 300 V N 3.365 123.254 119.914 -0.042 0.000 2.432 300 V HA 0.146 4.267 4.120 0.000 0.000 0.271 300 V C 0.315 176.375 176.094 -0.057 0.000 1.046 300 V CA -0.552 61.725 62.300 -0.038 0.000 0.945 300 V CB 1.400 33.214 31.823 -0.015 0.000 0.992 300 V HN 0.403 nan 8.190 nan 0.000 0.471 301 V N 6.371 126.266 119.914 -0.032 0.000 2.530 301 V HA 0.393 4.513 4.120 0.000 0.000 0.282 301 V C 0.209 176.315 176.094 0.020 0.000 1.048 301 V CA -0.029 62.274 62.300 0.005 0.000 0.997 301 V CB 1.344 33.247 31.823 0.133 0.000 0.987 301 V HN 0.591 nan 8.190 nan 0.000 0.477 302 V N 3.761 123.670 119.914 -0.008 0.000 3.078 302 V HA 0.507 4.627 4.120 0.000 0.000 0.311 302 V C -0.655 175.537 176.094 0.164 0.000 1.138 302 V CA -0.683 61.637 62.300 0.033 0.000 1.007 302 V CB 2.558 34.352 31.823 -0.048 0.000 1.045 302 V HN 1.076 nan 8.190 nan 0.000 0.432 303 D N 1.540 122.054 120.400 0.189 0.000 2.539 303 D HA 0.218 4.858 4.640 0.000 0.000 0.276 303 D C 0.741 177.177 176.300 0.227 0.000 1.206 303 D CA -0.366 53.769 54.000 0.226 0.000 1.081 303 D CB 0.699 41.604 40.800 0.175 0.000 1.142 303 D HN 0.386 nan 8.370 nan 0.000 0.595 304 E N -1.215 119.013 120.200 0.046 0.000 2.233 304 E HA -0.184 4.166 4.350 0.000 0.000 0.199 304 E C 0.836 177.247 176.600 -0.315 0.000 1.004 304 E CA 1.428 57.692 56.400 -0.226 0.000 0.819 304 E CB -0.197 29.218 29.700 -0.475 0.000 0.738 304 E HN 0.434 nan 8.360 nan 0.000 0.478 305 H N -0.997 118.132 119.070 0.097 0.000 2.512 305 H HA 0.161 4.717 4.556 0.000 0.000 0.276 305 H C -0.152 175.219 175.328 0.071 0.000 1.126 305 H CA 0.193 56.283 56.048 0.071 0.000 1.060 305 H CB 0.764 30.555 29.762 0.047 0.000 1.646 305 H HN 0.021 nan 8.280 nan 0.000 0.571 306 D N 0.114 120.608 120.400 0.156 0.000 2.946 306 D HA -0.148 4.492 4.640 0.000 0.000 0.202 306 D C 0.112 176.467 176.300 0.093 0.000 1.068 306 D CA 0.499 54.563 54.000 0.106 0.000 1.011 306 D CB -1.318 39.533 40.800 0.085 0.000 1.105 306 D HN 0.129 nan 8.370 nan 0.000 0.425 307 V N 1.222 121.206 119.914 0.117 0.000 2.521 307 V HA 0.145 4.265 4.120 0.000 0.000 0.286 307 V C 1.213 177.352 176.094 0.075 0.000 1.034 307 V CA -0.296 62.057 62.300 0.088 0.000 1.045 307 V CB 1.424 33.303 31.823 0.093 0.000 0.974 307 V HN 0.158 nan 8.190 nan 0.000 0.480 308 V N 5.995 125.939 119.914 0.051 0.000 2.572 308 V HA 0.295 4.415 4.120 0.000 0.000 0.291 308 V C 0.876 177.005 176.094 0.058 0.000 1.039 308 V CA 0.187 62.512 62.300 0.042 0.000 1.055 308 V CB 0.932 32.765 31.823 0.018 0.000 0.969 308 V HN 0.875 nan 8.190 nan 0.000 0.482 309 K N 4.560 125.010 120.400 0.084 0.000 2.399 309 K HA 0.462 4.782 4.320 0.000 0.000 0.196 309 K C 0.564 177.282 176.600 0.196 0.000 1.103 309 K CA 0.860 57.227 56.287 0.134 0.000 0.986 309 K CB 1.192 33.780 32.500 0.147 0.000 0.952 309 K HN 1.031 nan 8.250 nan 0.000 0.541 310 G N 0.384 109.244 108.800 0.100 0.000 2.348 310 G HA2 0.466 4.426 3.960 0.000 0.000 0.296 310 G HA3 0.466 4.426 3.960 0.000 0.000 0.296 310 G C -1.788 173.021 174.900 -0.151 0.000 1.258 310 G CA -0.764 44.286 45.100 -0.083 0.000 0.868 310 G HN -0.038 nan 8.290 nan 0.000 0.488 311 I N -0.177 120.207 120.570 -0.310 0.000 2.656 311 I HA 0.543 4.714 4.170 0.000 0.000 0.292 311 I C -0.937 175.032 176.117 -0.246 0.000 1.144 311 I CA -1.025 60.155 61.300 -0.200 0.000 1.038 311 I CB 2.533 40.454 38.000 -0.131 0.000 1.244 311 I HN 0.427 nan 8.210 nan 0.000 0.420 312 V N 6.154 125.985 119.914 -0.138 0.000 2.350 312 V HA 0.628 4.748 4.120 0.000 0.000 0.285 312 V C -0.337 175.701 176.094 -0.095 0.000 1.014 312 V CA 0.056 62.288 62.300 -0.112 0.000 0.831 312 V CB 1.586 33.376 31.823 -0.054 0.000 1.000 312 V HN 0.780 nan 8.190 nan 0.000 0.433 313 S N 5.300 120.936 115.700 -0.107 0.000 2.690 313 S HA 0.522 4.992 4.470 0.000 0.000 0.291 313 S C 1.076 175.545 174.600 -0.218 0.000 1.138 313 S CA -0.687 57.432 58.200 -0.135 0.000 1.013 313 S CB 1.701 64.866 63.200 -0.057 0.000 1.053 313 S HN 0.724 nan 8.310 nan 0.000 0.539 314 L N 2.389 123.371 121.223 -0.401 0.000 2.081 314 L HA -0.124 4.216 4.340 0.000 0.000 0.212 314 L C 2.719 179.405 176.870 -0.308 0.000 1.080 314 L CA 1.475 56.098 54.840 -0.361 0.000 0.754 314 L CB -0.811 40.953 42.059 -0.491 0.000 0.893 314 L HN 0.676 nan 8.230 nan 0.000 0.433 315 S N -0.283 115.156 115.700 -0.436 0.000 2.359 315 S HA -0.208 4.262 4.470 0.000 0.000 0.224 315 S C 1.563 176.085 174.600 -0.131 0.000 1.035 315 S CA 1.545 59.545 58.200 -0.332 0.000 1.018 315 S CB -0.392 62.662 63.200 -0.243 0.000 0.876 315 S HN 0.470 nan 8.310 nan 0.000 0.448 316 D N 1.454 121.782 120.400 -0.119 0.000 2.104 316 D HA -0.055 4.585 4.640 0.000 0.000 0.194 316 D C 1.955 178.208 176.300 -0.078 0.000 0.994 316 D CA 0.946 54.895 54.000 -0.084 0.000 0.830 316 D CB -0.336 40.413 40.800 -0.085 0.000 0.959 316 D HN 0.348 nan 8.370 nan 0.000 0.452 317 I N 0.343 120.861 120.570 -0.086 0.000 2.179 317 I HA -0.243 3.927 4.170 0.000 0.000 0.242 317 I C 2.273 178.345 176.117 -0.074 0.000 1.088 317 I CA 0.642 61.893 61.300 -0.082 0.000 1.357 317 I CB -0.169 37.785 38.000 -0.076 0.000 1.051 317 I HN -0.008 nan 8.210 nan 0.000 0.409 318 L N 0.418 121.624 121.223 -0.028 0.000 2.093 318 L HA -0.209 4.132 4.340 0.000 0.000 0.208 318 L C 2.573 179.431 176.870 -0.020 0.000 1.085 318 L CA 1.629 56.477 54.840 0.013 0.000 0.755 318 L CB -0.956 41.181 42.059 0.129 0.000 0.904 318 L HN 0.284 nan 8.230 nan 0.000 0.435 319 Q N -0.953 118.830 119.800 -0.027 0.000 2.124 319 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 319 Q C 2.196 178.152 176.000 -0.073 0.000 0.977 319 Q CA 1.702 57.477 55.803 -0.046 0.000 0.850 319 Q CB -0.005 28.710 28.738 -0.038 0.000 0.901 319 Q HN 0.528 nan 8.270 nan 0.000 0.429 320 A N 0.651 123.412 122.820 -0.098 0.000 1.873 320 A HA -0.133 4.188 4.320 0.000 0.000 0.215 320 A C 2.016 179.474 177.584 -0.209 0.000 1.186 320 A CA 1.079 53.023 52.037 -0.154 0.000 0.616 320 A CB -0.727 18.170 19.000 -0.172 0.000 0.823 320 A HN 0.438 nan 8.150 nan 0.000 0.442 321 L N -0.797 120.307 121.223 -0.197 0.000 2.191 321 L HA -0.129 4.211 4.340 0.000 0.000 0.212 321 L C 2.405 179.258 176.870 -0.028 0.000 1.103 321 L CA 0.905 55.628 54.840 -0.195 0.000 0.769 321 L CB -0.400 41.530 42.059 -0.215 0.000 0.908 321 L HN 0.317 nan 8.230 nan 0.000 0.438 322 V N -0.198 119.705 119.914 -0.019 0.000 2.725 322 V HA -0.058 4.062 4.120 0.000 0.000 0.247 322 V C 1.719 177.856 176.094 0.072 0.000 1.058 322 V CA 0.836 63.155 62.300 0.032 0.000 1.080 322 V CB 0.215 31.957 31.823 -0.135 0.000 0.713 322 V HN 0.311 nan 8.190 nan 0.000 0.465 323 L N 1.078 122.299 121.223 -0.002 0.000 2.715 323 L HA 0.224 4.564 4.340 0.000 0.000 0.238 323 L C 0.275 177.127 176.870 -0.030 0.000 1.212 323 L CA 0.064 54.906 54.840 0.005 0.000 1.017 323 L CB -1.117 40.926 42.059 -0.026 0.000 1.269 323 L HN 0.395 nan 8.230 nan 0.000 0.452 324 T N -0.325 114.212 114.554 -0.028 0.000 0.673 324 T HA -0.141 4.210 4.350 0.000 0.000 0.759 324 T C 0.921 175.358 174.700 -0.439 0.000 0.990 324 T CA 0.087 62.120 62.100 -0.110 0.000 4.006 324 T CB -0.978 67.902 68.868 0.019 0.000 2.263 324 T HN 0.699 nan 8.240 nan 0.000 0.391 325 G N 2.534 110.748 108.800 -0.977 0.000 2.939 325 G HA2 0.339 4.299 3.960 0.000 0.000 0.321 325 G HA3 0.339 4.299 3.960 0.000 0.000 0.321 325 G C 1.193 175.606 174.900 -0.813 0.000 0.238 325 G CA 0.892 45.080 45.100 -1.520 0.000 1.216 325 G HN 2.440 nan 8.290 nan 0.000 0.236 326 G N 0.000 108.548 108.800 -0.421 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 44.977 45.100 -0.205 0.000 0.502 326 G HN 0.000 nan 8.290 nan 0.000 0.925