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 3a2c_1_D DATA FIRST_RESID 48 DATA SEQUENCE VKSGLQIKKN AIIDDYKVTS QVLGLGINGK VLQIFNKRTQ EKFALKMLQD DATA SEQUENCE CPKARREVEL HWRASQCPHI VRIVDVYENL YAGRKCLLIV MECLDGGELF DATA SEQUENCE SRIQDRGDQA FTEREASEIM KSIGEAIQYL HSINIAHRDV KPENLLYTSK DATA SEQUENCE RPNAILKLTD FGFAKETTSX XXXXXXXXXX XXVAPEVLXX EKYDKSCDMW DATA SEQUENCE SLGVIMYILL CGYPPFYSNH XXXXXPGMKT RIRMGQYEFP NPEWSEVSEE DATA SEQUENCE VKMLIRNLLK TEPTQRMTIT EFMNHPWIMQ STKVPQTPLH TSRVLKE 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 48 V HA 0.000 nan 4.120 nan 0.000 0.244 48 V C 0.000 176.118 176.094 0.040 0.000 1.182 48 V CA 0.000 62.324 62.300 0.040 0.000 1.235 48 V CB 0.000 31.845 31.823 0.036 0.000 1.184 49 K N 3.652 124.084 120.400 0.052 0.000 2.281 49 K HA 0.800 5.120 4.320 -0.000 0.000 0.242 49 K C 0.109 176.777 176.600 0.113 0.000 0.971 49 K CA -0.074 56.247 56.287 0.057 0.000 0.834 49 K CB 2.146 34.657 32.500 0.017 0.000 1.181 49 K HN 0.942 nan 8.250 nan 0.000 0.435 50 S N 0.761 116.558 115.700 0.162 0.000 2.576 50 S HA 0.320 4.790 4.470 -0.000 0.000 0.276 50 S C 0.564 175.375 174.600 0.350 0.000 1.339 50 S CA -0.550 57.777 58.200 0.212 0.000 1.039 50 S CB 0.986 64.316 63.200 0.217 0.000 0.902 50 S HN 0.717 nan 8.310 nan 0.000 0.516 51 G N 0.642 109.561 108.800 0.198 0.000 2.634 51 G HA2 0.426 4.386 3.960 -0.000 0.000 0.255 51 G HA3 0.426 4.386 3.960 -0.000 0.000 0.255 51 G C -0.472 174.354 174.900 -0.123 0.000 1.205 51 G CA -0.861 44.327 45.100 0.146 0.000 0.884 51 G HN 0.929 nan 8.290 nan 0.000 0.549 52 L N -0.380 120.570 121.223 -0.455 0.000 2.319 52 L HA 0.489 4.829 4.340 -0.000 0.000 0.280 52 L C 0.120 176.651 176.870 -0.565 0.000 1.099 52 L CA -0.256 53.952 54.840 -1.053 0.000 0.828 52 L CB 1.318 42.823 42.059 -0.923 0.000 1.150 52 L HN 0.491 nan 8.230 nan 0.000 0.442 53 Q N 4.987 124.444 119.800 -0.571 0.000 2.394 53 Q HA 0.487 4.827 4.340 -0.000 0.000 0.259 53 Q C -1.154 174.628 176.000 -0.363 0.000 1.021 53 Q CA -0.241 55.349 55.803 -0.356 0.000 0.805 53 Q CB 0.922 29.499 28.738 -0.269 0.000 1.226 53 Q HN 0.772 nan 8.270 nan 0.000 0.476 54 I N 4.095 124.494 120.570 -0.285 0.000 2.396 54 I HA 0.151 4.321 4.170 -0.000 0.000 0.289 54 I C 0.275 176.250 176.117 -0.237 0.000 1.056 54 I CA -0.272 60.872 61.300 -0.259 0.000 1.365 54 I CB 0.753 38.649 38.000 -0.174 0.000 1.407 54 I HN 0.448 nan 8.210 nan 0.000 0.509 55 K N 6.138 126.335 120.400 -0.337 0.000 2.270 55 K HA 0.175 4.495 4.320 -0.000 0.000 0.276 55 K C 0.596 177.131 176.600 -0.107 0.000 1.023 55 K CA -0.545 55.555 56.287 -0.312 0.000 0.955 55 K CB 1.286 33.370 32.500 -0.694 0.000 0.975 55 K HN 0.407 nan 8.250 nan 0.000 0.471 56 K N 1.316 121.701 120.400 -0.025 0.000 2.348 56 K HA 0.007 4.327 4.320 -0.000 0.000 0.194 56 K C 0.231 176.886 176.600 0.091 0.000 1.052 56 K CA 0.350 56.657 56.287 0.033 0.000 1.004 56 K CB -0.055 32.447 32.500 0.003 0.000 0.873 56 K HN 0.736 nan 8.250 nan 0.000 0.523 57 N N 0.604 119.374 118.700 0.118 0.000 2.415 57 N HA 0.196 4.936 4.740 -0.000 0.000 0.248 57 N C -0.297 175.317 175.510 0.174 0.000 1.271 57 N CA -0.238 52.889 53.050 0.128 0.000 0.913 57 N CB 0.538 39.094 38.487 0.116 0.000 1.129 57 N HN -0.069 nan 8.380 nan 0.000 0.444 58 A N 1.146 124.017 122.820 0.084 0.000 2.520 58 A HA 0.053 4.373 4.320 -0.000 0.000 0.245 58 A C 1.167 178.707 177.584 -0.074 0.000 1.072 58 A CA -0.562 51.486 52.037 0.018 0.000 0.761 58 A CB -0.443 18.564 19.000 0.011 0.000 1.004 58 A HN 0.949 nan 8.150 nan 0.000 0.499 59 I N 2.957 123.346 120.570 -0.302 0.000 2.454 59 I HA -0.214 3.957 4.170 -0.000 0.000 0.254 59 I C 1.872 177.854 176.117 -0.225 0.000 1.156 59 I CA 1.823 62.706 61.300 -0.695 0.000 1.433 59 I CB -0.062 37.421 38.000 -0.862 0.000 1.082 59 I HN 0.834 nan 8.210 nan 0.000 0.432 60 I N -2.385 118.121 120.570 -0.107 0.000 3.001 60 I HA -0.168 4.002 4.170 -0.000 0.000 0.268 60 I C 1.457 177.574 176.117 0.001 0.000 1.267 60 I CA 0.998 62.288 61.300 -0.018 0.000 1.472 60 I CB -0.855 37.141 38.000 -0.006 0.000 1.089 60 I HN 0.064 nan 8.210 nan 0.000 0.468 61 D N 2.079 122.479 120.400 0.000 0.000 2.271 61 D HA -0.177 4.463 4.640 -0.000 0.000 0.207 61 D C 1.362 177.664 176.300 0.002 0.000 0.983 61 D CA 1.417 55.428 54.000 0.017 0.000 0.878 61 D CB 0.020 40.850 40.800 0.050 0.000 0.920 61 D HN 0.558 nan 8.370 nan 0.000 0.479 62 D N -2.634 117.765 120.400 -0.001 0.000 2.399 62 D HA 0.034 4.674 4.640 -0.000 0.000 0.269 62 D C -0.393 175.680 176.300 -0.378 0.000 1.105 62 D CA 0.034 53.954 54.000 -0.133 0.000 0.844 62 D CB 0.763 41.548 40.800 -0.024 0.000 1.372 62 D HN 0.165 nan 8.370 nan 0.000 0.517 63 Y N 0.845 121.107 120.300 -0.064 0.000 2.425 63 Y HA 0.328 4.878 4.550 -0.000 0.000 0.344 63 Y C 0.220 176.122 175.900 0.004 0.000 0.969 63 Y CA -1.374 56.710 58.100 -0.027 0.000 1.052 63 Y CB 1.598 40.008 38.460 -0.085 0.000 1.215 63 Y HN -0.403 nan 8.280 nan 0.000 0.451 64 K N 2.492 123.003 120.400 0.185 0.000 2.165 64 K HA 0.304 4.624 4.320 -0.000 0.000 0.270 64 K C -1.503 175.191 176.600 0.157 0.000 1.091 64 K CA 0.184 56.562 56.287 0.151 0.000 1.019 64 K CB -0.630 31.969 32.500 0.164 0.000 1.101 64 K HN 0.471 nan 8.250 nan 0.000 0.397 65 V N 4.483 124.454 119.914 0.095 0.000 2.347 65 V HA 0.174 4.294 4.120 -0.000 0.000 0.280 65 V C 0.358 176.475 176.094 0.040 0.000 1.021 65 V CA -0.924 61.407 62.300 0.051 0.000 0.847 65 V CB 1.177 32.991 31.823 -0.015 0.000 0.990 65 V HN 0.705 nan 8.190 nan 0.000 0.444 66 T N 3.478 118.060 114.554 0.047 0.000 2.903 66 T HA 0.024 4.374 4.350 -0.000 0.000 0.314 66 T C 1.476 176.193 174.700 0.029 0.000 1.078 66 T CA 0.609 62.733 62.100 0.042 0.000 1.114 66 T CB 0.892 69.788 68.868 0.047 0.000 0.987 66 T HN 1.015 nan 8.240 nan 0.000 0.548 67 S N 1.342 117.069 115.700 0.044 0.000 2.481 67 S HA -0.137 4.333 4.470 -0.000 0.000 0.231 67 S C 1.754 176.394 174.600 0.067 0.000 0.996 67 S CA 0.687 58.928 58.200 0.069 0.000 0.942 67 S CB -0.264 62.985 63.200 0.082 0.000 0.768 67 S HN 0.818 nan 8.310 nan 0.000 0.520 68 Q N 0.731 120.559 119.800 0.046 0.000 2.392 68 Q HA 0.300 4.640 4.340 -0.000 0.000 0.219 68 Q C 1.688 177.702 176.000 0.023 0.000 0.895 68 Q CA 0.420 56.249 55.803 0.042 0.000 0.929 68 Q CB -0.573 28.189 28.738 0.040 0.000 1.077 68 Q HN 0.264 nan 8.270 nan 0.000 0.532 69 V N 0.902 120.824 119.914 0.013 0.000 2.261 69 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 69 V C 2.111 178.176 176.094 -0.048 0.000 1.047 69 V CA 1.507 63.804 62.300 -0.006 0.000 1.015 69 V CB -0.594 31.229 31.823 0.000 0.000 0.642 69 V HN 0.342 nan 8.190 nan 0.000 0.446 70 L N 1.107 122.283 121.223 -0.078 0.000 2.137 70 L HA -0.179 4.161 4.340 -0.000 0.000 0.213 70 L C 2.376 179.141 176.870 -0.176 0.000 1.085 70 L CA 2.330 57.050 54.840 -0.200 0.000 0.760 70 L CB -1.461 40.464 42.059 -0.225 0.000 0.893 70 L HN 0.388 nan 8.230 nan 0.000 0.434 71 G N -1.820 106.965 108.800 -0.024 0.000 2.408 71 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.215 71 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.215 71 G C 1.651 176.559 174.900 0.014 0.000 1.156 71 G CA 0.412 45.539 45.100 0.045 0.000 0.793 71 G HN 0.361 nan 8.290 nan 0.000 0.535 72 L N 0.705 121.926 121.223 -0.003 0.000 2.131 72 L HA 0.110 4.450 4.340 -0.000 0.000 0.206 72 L C 3.134 179.988 176.870 -0.026 0.000 1.087 72 L CA 0.699 55.537 54.840 -0.004 0.000 0.767 72 L CB -0.508 41.553 42.059 0.003 0.000 0.917 72 L HN 0.305 nan 8.230 nan 0.000 0.441 73 G N 0.601 109.365 108.800 -0.061 0.000 2.469 73 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.219 73 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.219 73 G C 1.506 176.354 174.900 -0.085 0.000 1.150 73 G CA 0.617 45.664 45.100 -0.088 0.000 0.763 73 G HN 0.175 nan 8.290 nan 0.000 0.561 74 I N 1.403 121.917 120.570 -0.093 0.000 2.315 74 I HA -0.087 4.083 4.170 -0.000 0.000 0.248 74 I C 2.115 178.229 176.117 -0.004 0.000 1.117 74 I CA 0.811 62.084 61.300 -0.045 0.000 1.404 74 I CB -0.889 37.124 38.000 0.021 0.000 1.071 74 I HN 0.128 nan 8.210 nan 0.000 0.419 75 N N 1.152 119.853 118.700 0.003 0.000 2.443 75 N HA -0.106 4.634 4.740 -0.000 0.000 0.184 75 N C 1.340 176.853 175.510 0.005 0.000 1.037 75 N CA 1.282 54.339 53.050 0.012 0.000 0.896 75 N CB -0.017 38.480 38.487 0.016 0.000 0.959 75 N HN 0.524 nan 8.380 nan 0.000 0.442 76 G N 0.173 108.970 108.800 -0.006 0.000 2.181 76 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.152 76 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.152 76 G C -0.291 174.609 174.900 -0.000 0.000 1.026 76 G CA -0.496 44.601 45.100 -0.006 0.000 0.699 76 G HN 0.172 nan 8.290 nan 0.000 0.497 77 K N 0.312 120.709 120.400 -0.004 0.000 2.138 77 K HA 0.595 4.915 4.320 -0.000 0.000 0.263 77 K C 0.397 176.994 176.600 -0.004 0.000 0.965 77 K CA -0.752 55.536 56.287 0.002 0.000 0.868 77 K CB 2.601 35.103 32.500 0.004 0.000 1.083 77 K HN 0.045 nan 8.250 nan 0.000 0.443 78 V N 4.584 124.502 119.914 0.006 0.000 2.530 78 V HA 0.278 4.398 4.120 -0.000 0.000 0.282 78 V C 0.097 176.190 176.094 -0.002 0.000 1.048 78 V CA -0.423 61.880 62.300 0.005 0.000 0.997 78 V CB 0.500 32.335 31.823 0.021 0.000 0.987 78 V HN 0.546 nan 8.190 nan 0.000 0.477 79 L N 3.941 125.155 121.223 -0.015 0.000 2.401 79 L HA 0.505 4.845 4.340 -0.000 0.000 0.266 79 L C -0.237 176.611 176.870 -0.036 0.000 0.991 79 L CA -0.442 54.387 54.840 -0.019 0.000 0.818 79 L CB 2.163 44.208 42.059 -0.023 0.000 1.321 79 L HN 0.600 nan 8.230 nan 0.000 0.413 80 Q N 3.661 123.436 119.800 -0.041 0.000 2.314 80 Q HA 0.617 4.957 4.340 -0.000 0.000 0.258 80 Q C -0.946 174.963 176.000 -0.151 0.000 0.954 80 Q CA -0.188 55.544 55.803 -0.118 0.000 0.890 80 Q CB 1.181 29.855 28.738 -0.107 0.000 1.210 80 Q HN 0.573 nan 8.270 nan 0.000 0.410 81 I N -0.879 119.531 120.570 -0.266 0.000 3.191 81 I HA 0.639 4.809 4.170 -0.000 0.000 0.313 81 I C -1.532 174.388 176.117 -0.328 0.000 1.193 81 I CA -1.236 59.975 61.300 -0.149 0.000 0.968 81 I CB 1.880 39.887 38.000 0.012 0.000 1.262 81 I HN 0.444 nan 8.210 nan 0.000 0.456 82 F N 1.161 121.278 119.950 0.278 0.000 2.565 82 F HA 0.455 4.982 4.527 -0.000 0.000 0.313 82 F C 0.319 176.253 175.800 0.223 0.000 1.091 82 F CA -0.666 57.504 58.000 0.283 0.000 0.915 82 F CB 1.554 40.644 39.000 0.149 0.000 1.208 82 F HN 0.540 nan 8.300 nan 0.000 0.453 83 N N 1.864 120.766 118.700 0.336 0.000 2.415 83 N HA 0.063 4.803 4.740 -0.000 0.000 0.248 83 N C 0.462 175.973 175.510 0.002 0.000 1.271 83 N CA 0.328 53.340 53.050 -0.063 0.000 0.913 83 N CB 1.015 39.514 38.487 0.020 0.000 1.129 83 N HN 0.711 nan 8.380 nan 0.000 0.444 84 K N 1.935 122.269 120.400 -0.110 0.000 2.214 84 K HA 0.119 4.439 4.320 -0.000 0.000 0.201 84 K C 1.982 178.564 176.600 -0.028 0.000 1.049 84 K CA 0.304 56.565 56.287 -0.043 0.000 0.978 84 K CB 0.282 32.746 32.500 -0.060 0.000 0.842 84 K HN 0.447 nan 8.250 nan 0.000 0.474 85 R N 0.326 120.796 120.500 -0.049 0.000 2.061 85 R HA -0.049 4.291 4.340 -0.000 0.000 0.230 85 R C 2.141 178.446 176.300 0.008 0.000 1.140 85 R CA 1.883 57.970 56.100 -0.022 0.000 0.940 85 R CB -0.358 29.924 30.300 -0.030 0.000 0.839 85 R HN 0.070 nan 8.270 nan 0.000 0.429 86 T N -0.205 114.364 114.554 0.026 0.000 3.014 86 T HA -0.078 4.272 4.350 -0.000 0.000 0.263 86 T C 0.240 175.000 174.700 0.100 0.000 1.078 86 T CA 0.227 62.371 62.100 0.072 0.000 1.135 86 T CB 0.042 68.983 68.868 0.122 0.000 0.895 86 T HN 0.197 nan 8.240 nan 0.000 0.480 87 Q N 1.684 121.557 119.800 0.121 0.000 2.437 87 Q HA -0.191 4.149 4.340 -0.000 0.000 0.354 87 Q C -0.177 175.968 176.000 0.241 0.000 1.402 87 Q CA 0.643 56.549 55.803 0.172 0.000 1.020 87 Q CB -1.321 27.454 28.738 0.062 0.000 1.220 87 Q HN 0.698 nan 8.270 nan 0.000 0.368 88 E N 0.963 121.360 120.200 0.329 0.000 2.277 88 E HA 0.432 4.782 4.350 -0.000 0.000 0.266 88 E C -0.801 175.931 176.600 0.220 0.000 0.901 88 E CA -1.004 55.543 56.400 0.245 0.000 0.782 88 E CB 0.968 30.742 29.700 0.123 0.000 1.228 88 E HN 0.351 nan 8.360 nan 0.000 0.424 89 K N 2.627 122.973 120.400 -0.090 0.000 2.205 89 K HA 0.374 4.694 4.320 -0.000 0.000 0.279 89 K C -1.153 175.062 176.600 -0.641 0.000 1.027 89 K CA -0.350 55.684 56.287 -0.423 0.000 0.932 89 K CB 0.720 32.956 32.500 -0.441 0.000 1.032 89 K HN 0.222 nan 8.250 nan 0.000 0.466 90 F N 0.105 119.919 119.950 -0.226 0.000 2.664 90 F HA 0.584 5.111 4.527 0.000 0.000 0.329 90 F C -0.397 175.315 175.800 -0.145 0.000 1.090 90 F CA -1.130 56.809 58.000 -0.101 0.000 0.978 90 F CB 1.915 40.922 39.000 0.011 0.000 1.378 90 F HN 0.710 nan 8.300 nan 0.000 0.495 91 A N 1.257 124.147 122.820 0.117 0.000 2.337 91 A HA 0.800 5.120 4.320 -0.000 0.000 0.329 91 A C -1.904 175.682 177.584 0.004 0.000 1.146 91 A CA -0.582 51.471 52.037 0.027 0.000 0.800 91 A CB 1.345 20.365 19.000 0.032 0.000 1.220 91 A HN 0.696 nan 8.150 nan 0.000 0.472 92 L N 2.299 123.501 121.223 -0.034 0.000 2.356 92 L HA 0.709 5.049 4.340 -0.000 0.000 0.277 92 L C -0.379 176.467 176.870 -0.041 0.000 0.996 92 L CA -0.282 54.517 54.840 -0.068 0.000 0.822 92 L CB 1.568 43.556 42.059 -0.119 0.000 1.256 92 L HN 0.755 nan 8.230 nan 0.000 0.413 93 K N 4.552 124.936 120.400 -0.028 0.000 2.318 93 K HA 0.815 5.135 4.320 -0.000 0.000 0.249 93 K C -1.386 175.191 176.600 -0.037 0.000 0.942 93 K CA -0.783 55.492 56.287 -0.020 0.000 0.808 93 K CB 2.170 34.680 32.500 0.016 0.000 1.189 93 K HN 0.540 nan 8.250 nan 0.000 0.428 94 M N 3.712 123.282 119.600 -0.050 0.000 2.311 94 M HA 0.434 4.914 4.480 -0.000 0.000 0.325 94 M C -1.180 175.096 176.300 -0.041 0.000 1.061 94 M CA -0.791 54.469 55.300 -0.067 0.000 0.957 94 M CB 1.522 34.048 32.600 -0.123 0.000 1.646 94 M HN 0.467 nan 8.290 nan 0.000 0.434 95 L N 2.070 123.276 121.223 -0.027 0.000 2.381 95 L HA 0.466 4.806 4.340 -0.000 0.000 0.268 95 L C -0.372 176.496 176.870 -0.003 0.000 0.997 95 L CA -0.935 53.897 54.840 -0.014 0.000 0.818 95 L CB 2.340 44.394 42.059 -0.007 0.000 1.310 95 L HN 0.670 nan 8.230 nan 0.000 0.416 96 Q N 1.396 121.200 119.800 0.007 0.000 2.289 96 Q HA 0.019 4.359 4.340 -0.000 0.000 0.273 96 Q C -0.619 175.388 176.000 0.012 0.000 1.029 96 Q CA -0.158 55.656 55.803 0.020 0.000 0.896 96 Q CB 0.798 29.551 28.738 0.024 0.000 1.182 96 Q HN 0.319 nan 8.270 nan 0.000 0.385 97 D N 2.523 122.932 120.400 0.016 0.000 2.451 97 D HA 0.074 4.714 4.640 -0.000 0.000 0.254 97 D C -0.882 175.423 176.300 0.008 0.000 1.204 97 D CA 0.020 54.026 54.000 0.010 0.000 0.896 97 D CB 0.023 40.829 40.800 0.011 0.000 1.136 97 D HN 0.577 nan 8.370 nan 0.000 0.499 98 C N 2.370 121.673 119.300 0.004 0.000 3.314 98 C HA 0.550 5.010 4.460 -0.000 0.000 0.344 98 C C -1.927 173.064 174.990 0.003 0.000 1.461 98 C CA -1.269 57.751 59.018 0.003 0.000 1.249 98 C CB 1.028 28.770 27.740 0.003 0.000 1.632 98 C HN 0.329 nan 8.230 nan 0.000 0.452 99 P HA -0.091 nan 4.420 nan 0.000 0.216 99 P C 1.403 178.708 177.300 0.008 0.000 1.150 99 P CA 1.817 64.921 63.100 0.006 0.000 0.837 99 P CB 0.036 31.740 31.700 0.007 0.000 0.786 100 K N -0.203 120.199 120.400 0.003 0.000 2.026 100 K HA -0.029 4.291 4.320 -0.000 0.000 0.208 100 K C 2.130 178.729 176.600 -0.002 0.000 1.048 100 K CA 1.783 58.068 56.287 -0.003 0.000 0.929 100 K CB -1.452 31.036 32.500 -0.019 0.000 0.713 100 K HN 0.038 nan 8.250 nan 0.000 0.439 101 A N 1.774 124.592 122.820 -0.004 0.000 1.877 101 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 101 A C 2.172 179.766 177.584 0.016 0.000 1.186 101 A CA 1.343 53.382 52.037 0.003 0.000 0.620 101 A CB -0.312 18.688 19.000 -0.000 0.000 0.822 101 A HN 0.153 nan 8.150 nan 0.000 0.443 102 R N -0.570 119.938 120.500 0.012 0.000 2.091 102 R HA -0.158 4.182 4.340 -0.000 0.000 0.238 102 R C 2.368 178.686 176.300 0.031 0.000 1.136 102 R CA 1.635 57.743 56.100 0.013 0.000 0.959 102 R CB -0.687 29.617 30.300 0.007 0.000 0.856 102 R HN 0.673 nan 8.270 nan 0.000 0.437 103 R N 1.122 121.643 120.500 0.035 0.000 2.081 103 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 103 R C 2.132 178.482 176.300 0.083 0.000 1.131 103 R CA 1.884 58.016 56.100 0.053 0.000 0.960 103 R CB -0.143 30.183 30.300 0.044 0.000 0.856 103 R HN 0.330 nan 8.270 nan 0.000 0.436 104 E N -0.270 119.975 120.200 0.075 0.000 2.051 104 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 104 E C 1.871 178.563 176.600 0.153 0.000 0.991 104 E CA 1.458 57.929 56.400 0.117 0.000 0.799 104 E CB 0.090 29.836 29.700 0.077 0.000 0.748 104 E HN 0.206 nan 8.360 nan 0.000 0.449 105 V N 0.976 120.952 119.914 0.105 0.000 2.407 105 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 105 V C 2.318 178.492 176.094 0.133 0.000 1.055 105 V CA 2.087 64.445 62.300 0.097 0.000 1.049 105 V CB -0.442 31.398 31.823 0.028 0.000 0.662 105 V HN 0.296 nan 8.190 nan 0.000 0.455 106 E N 0.298 120.568 120.200 0.117 0.000 2.046 106 E HA -0.126 4.224 4.350 -0.000 0.000 0.190 106 E C 2.055 178.767 176.600 0.187 0.000 0.982 106 E CA 1.353 57.835 56.400 0.136 0.000 0.800 106 E CB -0.268 29.485 29.700 0.090 0.000 0.756 106 E HN 0.529 nan 8.360 nan 0.000 0.449 107 L N -0.515 120.813 121.223 0.174 0.000 2.156 107 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 107 L C 2.558 179.525 176.870 0.162 0.000 1.095 107 L CA 1.382 56.340 54.840 0.198 0.000 0.770 107 L CB -0.476 41.728 42.059 0.242 0.000 0.914 107 L HN 0.357 nan 8.230 nan 0.000 0.439 108 H N -0.817 118.198 119.070 -0.090 0.000 2.395 108 H HA -0.239 4.317 4.556 0.000 0.000 0.299 108 H C 2.200 177.347 175.328 -0.301 0.000 1.070 108 H CA 1.166 56.861 56.048 -0.588 0.000 1.356 108 H CB 0.038 29.497 29.762 -0.506 0.000 1.401 108 H HN 0.452 nan 8.280 nan 0.000 0.524 109 W N 2.362 123.577 121.300 -0.142 0.000 2.358 109 W HA -0.177 4.483 4.660 0.000 0.000 0.303 109 W C 1.796 178.282 176.519 -0.054 0.000 1.208 109 W CA 1.156 58.410 57.345 -0.152 0.000 1.274 109 W CB -0.127 29.269 29.460 -0.106 0.000 1.138 109 W HN 0.226 nan 8.180 nan 0.000 0.515 110 R N 0.256 120.725 120.500 -0.051 0.000 2.120 110 R HA -0.113 4.227 4.340 -0.000 0.000 0.234 110 R C 2.407 178.694 176.300 -0.022 0.000 1.123 110 R CA 1.470 57.533 56.100 -0.061 0.000 0.975 110 R CB -0.891 29.463 30.300 0.089 0.000 0.866 110 R HN 0.145 nan 8.270 nan 0.000 0.446 111 A N 0.805 123.634 122.820 0.015 0.000 2.067 111 A HA -0.074 4.246 4.320 -0.000 0.000 0.219 111 A C 2.101 179.704 177.584 0.031 0.000 1.158 111 A CA 1.154 53.285 52.037 0.156 0.000 0.661 111 A CB -0.210 18.888 19.000 0.164 0.000 0.801 111 A HN 0.185 nan 8.150 nan 0.000 0.452 112 S N 0.389 115.961 115.700 -0.213 0.000 2.440 112 S HA -0.230 4.240 4.470 -0.000 0.000 0.238 112 S C 1.914 176.333 174.600 -0.302 0.000 1.010 112 S CA 1.495 59.509 58.200 -0.309 0.000 0.972 112 S CB -0.366 62.475 63.200 -0.599 0.000 0.774 112 S HN 0.796 nan 8.310 nan 0.000 0.501 113 Q N 0.182 119.800 119.800 -0.302 0.000 2.096 113 Q HA -0.107 4.233 4.340 -0.000 0.000 0.204 113 Q C 1.380 177.165 176.000 -0.358 0.000 0.982 113 Q CA 0.759 56.380 55.803 -0.304 0.000 0.850 113 Q CB -0.591 27.999 28.738 -0.246 0.000 0.901 113 Q HN 0.531 nan 8.270 nan 0.000 0.422 114 C N 3.180 122.231 119.300 -0.414 0.000 2.624 114 C HA 0.130 4.590 4.460 -0.000 0.000 0.397 114 C C -1.343 173.540 174.990 -0.178 0.000 1.331 114 C CA -1.732 57.059 59.018 -0.378 0.000 1.716 114 C CB 0.195 27.794 27.740 -0.234 0.000 2.452 114 C HN 0.290 nan 8.230 nan 0.000 0.586 115 P HA -0.070 nan 4.420 nan 0.000 0.231 115 P C 0.898 178.090 177.300 -0.180 0.000 1.158 115 P CA 1.268 64.251 63.100 -0.194 0.000 0.763 115 P CB -0.207 31.346 31.700 -0.245 0.000 0.805 116 H N -1.307 117.741 119.070 -0.037 0.000 2.539 116 H HA 0.231 4.787 4.556 0.000 0.000 0.267 116 H C 0.758 176.096 175.328 0.018 0.000 0.982 116 H CA 0.245 56.286 56.048 -0.012 0.000 1.146 116 H CB 0.014 29.771 29.762 -0.009 0.000 1.382 116 H HN 0.212 nan 8.280 nan 0.000 0.577 117 I N 0.555 121.201 120.570 0.126 0.000 2.474 117 I HA 0.073 4.243 4.170 -0.000 0.000 0.294 117 I C 0.180 176.378 176.117 0.134 0.000 1.005 117 I CA -0.905 60.498 61.300 0.171 0.000 1.113 117 I CB 3.046 41.180 38.000 0.223 0.000 1.289 117 I HN -0.240 nan 8.210 nan 0.000 0.436 118 V N 6.722 126.752 119.914 0.194 0.000 2.694 118 V HA 0.023 4.143 4.120 -0.000 0.000 0.306 118 V C 0.526 176.706 176.094 0.143 0.000 1.054 118 V CA 0.220 62.622 62.300 0.169 0.000 1.161 118 V CB 0.724 32.674 31.823 0.211 0.000 0.916 118 V HN 0.775 nan 8.190 nan 0.000 0.490 119 R N 5.916 126.448 120.500 0.054 0.000 2.340 119 R HA 0.443 4.783 4.340 -0.000 0.000 0.300 119 R C -0.466 175.824 176.300 -0.016 0.000 1.069 119 R CA -0.454 55.636 56.100 -0.016 0.000 0.984 119 R CB 0.578 30.878 30.300 -0.000 0.000 1.003 119 R HN 0.784 nan 8.270 nan 0.000 0.459 120 I N 5.430 125.945 120.570 -0.092 0.000 2.315 120 I HA 0.063 4.233 4.170 -0.000 0.000 0.291 120 I C 0.965 177.163 176.117 0.135 0.000 1.006 120 I CA -0.496 60.797 61.300 -0.012 0.000 1.265 120 I CB 1.819 39.797 38.000 -0.038 0.000 1.387 120 I HN 0.593 nan 8.210 nan 0.000 0.475 121 V N 5.354 125.337 119.914 0.114 0.000 2.300 121 V HA -0.068 4.052 4.120 -0.000 0.000 0.241 121 V C 0.010 176.140 176.094 0.059 0.000 1.034 121 V CA 1.506 63.874 62.300 0.113 0.000 1.021 121 V CB -0.401 31.466 31.823 0.074 0.000 0.662 121 V HN 0.923 nan 8.190 nan 0.000 0.458 122 D N -2.782 117.608 120.400 -0.016 0.000 2.643 122 D HA 0.511 5.151 4.640 -0.000 0.000 0.283 122 D C -1.315 174.888 176.300 -0.162 0.000 1.242 122 D CA -0.464 53.453 54.000 -0.139 0.000 0.863 122 D CB 2.016 42.653 40.800 -0.272 0.000 1.382 122 D HN -0.095 nan 8.370 nan 0.000 0.444 123 V N 0.565 120.307 119.914 -0.287 0.000 2.448 123 V HA 0.478 4.598 4.120 -0.000 0.000 0.295 123 V C -1.235 174.697 176.094 -0.271 0.000 1.025 123 V CA -0.612 61.576 62.300 -0.186 0.000 0.859 123 V CB 0.726 32.433 31.823 -0.194 0.000 0.988 123 V HN 0.480 nan 8.190 nan 0.000 0.431 124 Y N 1.750 121.983 120.300 -0.111 0.000 2.409 124 Y HA 0.513 5.063 4.550 -0.000 0.000 0.339 124 Y C 0.381 176.238 175.900 -0.070 0.000 1.033 124 Y CA -0.844 57.205 58.100 -0.085 0.000 1.094 124 Y CB 1.721 40.135 38.460 -0.076 0.000 1.210 124 Y HN 0.631 nan 8.280 nan 0.000 0.456 125 E N 3.287 123.544 120.200 0.094 0.000 2.102 125 E HA 0.328 4.678 4.350 -0.000 0.000 0.263 125 E C -1.379 175.265 176.600 0.073 0.000 0.894 125 E CA -0.271 56.161 56.400 0.053 0.000 0.746 125 E CB 0.320 30.025 29.700 0.009 0.000 1.129 125 E HN 0.820 nan 8.360 nan 0.000 0.416 126 N N 3.269 122.010 118.700 0.068 0.000 2.328 126 N HA 0.318 5.058 4.740 -0.000 0.000 0.299 126 N C -1.339 174.215 175.510 0.073 0.000 1.179 126 N CA -0.891 52.199 53.050 0.067 0.000 0.793 126 N CB 1.228 39.746 38.487 0.051 0.000 1.366 126 N HN 0.266 nan 8.380 nan 0.000 0.493 127 L N 2.258 123.524 121.223 0.072 0.000 2.319 127 L HA 0.311 4.651 4.340 -0.000 0.000 0.280 127 L C -0.838 176.116 176.870 0.140 0.000 1.099 127 L CA 0.068 54.954 54.840 0.077 0.000 0.828 127 L CB -0.542 41.542 42.059 0.041 0.000 1.150 127 L HN 0.519 nan 8.230 nan 0.000 0.442 128 Y N 2.923 123.220 120.300 -0.005 0.000 2.401 128 Y HA 0.527 5.077 4.550 -0.000 0.000 0.330 128 Y C 0.466 176.364 175.900 -0.005 0.000 1.071 128 Y CA -0.730 57.366 58.100 -0.007 0.000 1.049 128 Y CB 1.571 40.024 38.460 -0.011 0.000 1.239 128 Y HN 0.743 nan 8.280 nan 0.000 0.437 129 A N 3.822 126.220 122.820 -0.703 0.000 2.704 129 A HA 0.028 4.348 4.320 -0.000 0.000 0.299 129 A C 1.711 179.179 177.584 -0.193 0.000 1.507 129 A CA 1.915 53.656 52.037 -0.494 0.000 0.776 129 A CB -2.137 16.522 19.000 -0.568 0.000 1.027 129 A HN 2.618 nan 8.150 nan 0.000 0.475 130 G N -2.038 106.688 108.800 -0.123 0.000 2.241 130 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.244 130 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.244 130 G C 0.176 175.063 174.900 -0.021 0.000 0.998 130 G CA 0.880 45.945 45.100 -0.059 0.000 0.621 130 G HN 1.668 nan 8.290 nan 0.000 0.519 131 R N 0.105 120.605 120.500 -0.001 0.000 2.720 131 R HA 0.725 5.065 4.340 -0.000 0.000 0.272 131 R C -0.289 176.039 176.300 0.046 0.000 0.991 131 R CA -0.932 55.184 56.100 0.026 0.000 1.010 131 R CB 1.428 31.750 30.300 0.038 0.000 1.141 131 R HN 0.102 nan 8.270 nan 0.000 0.494 132 K N 1.393 121.815 120.400 0.036 0.000 2.312 132 K HA 0.226 4.546 4.320 -0.000 0.000 0.287 132 K C -0.703 175.922 176.600 0.043 0.000 1.062 132 K CA -0.200 56.109 56.287 0.037 0.000 0.934 132 K CB 0.360 32.873 32.500 0.021 0.000 1.027 132 K HN 0.798 nan 8.250 nan 0.000 0.478 133 C N 2.101 121.431 119.300 0.050 0.000 3.239 133 C HA 0.547 5.007 4.460 -0.000 0.000 0.317 133 C C -1.485 173.520 174.990 0.024 0.000 1.310 133 C CA -1.513 57.528 59.018 0.039 0.000 1.371 133 C CB 0.366 28.140 27.740 0.056 0.000 1.714 133 C HN 0.473 nan 8.230 nan 0.000 0.473 134 L N 2.190 123.419 121.223 0.010 0.000 2.292 134 L HA 0.690 5.030 4.340 -0.000 0.000 0.284 134 L C -0.332 176.535 176.870 -0.005 0.000 1.065 134 L CA -0.348 54.495 54.840 0.006 0.000 0.806 134 L CB 1.070 43.129 42.059 0.001 0.000 1.175 134 L HN 0.703 nan 8.230 nan 0.000 0.431 135 L N 5.552 126.782 121.223 0.012 0.000 2.343 135 L HA 0.507 4.847 4.340 -0.000 0.000 0.278 135 L C -0.282 176.600 176.870 0.020 0.000 0.996 135 L CA 0.157 54.989 54.840 -0.012 0.000 0.831 135 L CB 1.386 43.414 42.059 -0.051 0.000 1.232 135 L HN 0.364 nan 8.230 nan 0.000 0.413 136 I N 4.130 124.693 120.570 -0.013 0.000 2.330 136 I HA 0.370 4.540 4.170 -0.000 0.000 0.289 136 I C -0.485 175.610 176.117 -0.036 0.000 1.001 136 I CA -0.815 60.480 61.300 -0.008 0.000 1.193 136 I CB 1.545 39.553 38.000 0.013 0.000 1.345 136 I HN 0.153 nan 8.210 nan 0.000 0.461 137 V N 7.507 127.388 119.914 -0.055 0.000 2.407 137 V HA 0.431 4.551 4.120 -0.000 0.000 0.278 137 V C 0.282 176.377 176.094 0.002 0.000 1.037 137 V CA -0.279 61.955 62.300 -0.110 0.000 0.900 137 V CB 1.288 32.923 31.823 -0.313 0.000 0.983 137 V HN 0.680 nan 8.190 nan 0.000 0.459 138 M N 3.314 122.960 119.600 0.077 0.000 2.664 138 M HA 0.468 4.948 4.480 -0.000 0.000 0.314 138 M C 0.203 176.659 176.300 0.260 0.000 1.200 138 M CA -0.700 54.683 55.300 0.137 0.000 0.916 138 M CB 2.021 34.685 32.600 0.107 0.000 1.717 138 M HN 0.816 nan 8.290 nan 0.000 0.470 139 E N 0.335 120.662 120.200 0.211 0.000 2.467 139 E HA 0.017 4.367 4.350 -0.000 0.000 0.264 139 E C -0.917 175.703 176.600 0.033 0.000 1.020 139 E CA -0.375 56.092 56.400 0.111 0.000 0.945 139 E CB 0.790 30.524 29.700 0.056 0.000 0.942 139 E HN 0.627 nan 8.360 nan 0.000 0.449 140 C N 5.160 124.412 119.300 -0.081 0.000 2.415 140 C HA 0.309 4.769 4.460 -0.000 0.000 0.369 140 C C 0.132 175.102 174.990 -0.033 0.000 1.279 140 C CA -0.596 58.384 59.018 -0.064 0.000 1.886 140 C CB -1.118 26.540 27.740 -0.137 0.000 2.468 140 C HN 0.684 nan 8.230 nan 0.000 0.553 141 L N 6.465 127.690 121.223 0.002 0.000 2.270 141 L HA 0.285 4.625 4.340 -0.000 0.000 0.286 141 L C 0.423 177.309 176.870 0.026 0.000 1.059 141 L CA 0.079 54.933 54.840 0.022 0.000 0.839 141 L CB 0.727 42.807 42.059 0.034 0.000 1.221 141 L HN 0.695 nan 8.230 nan 0.000 0.431 142 D N 1.876 122.292 120.400 0.027 0.000 2.349 142 D HA 0.060 4.700 4.640 -0.000 0.000 0.214 142 D C 1.702 178.032 176.300 0.049 0.000 1.063 142 D CA 0.319 54.335 54.000 0.026 0.000 0.847 142 D CB 0.758 41.564 40.800 0.009 0.000 0.933 142 D HN 0.634 nan 8.370 nan 0.000 0.513 143 G N -0.703 108.150 108.800 0.089 0.000 2.777 143 G HA2 0.390 4.350 3.960 -0.000 0.000 0.211 143 G HA3 0.390 4.350 3.960 -0.000 0.000 0.211 143 G C 0.894 175.875 174.900 0.136 0.000 1.149 143 G CA 0.314 45.488 45.100 0.123 0.000 0.785 143 G HN 0.498 nan 8.290 nan 0.000 0.536 144 G N -0.179 108.687 108.800 0.110 0.000 2.796 144 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.571 144 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.571 144 G C -0.393 174.574 174.900 0.113 0.000 1.370 144 G CA -0.466 44.692 45.100 0.095 0.000 0.856 144 G HN 0.442 nan 8.290 nan 0.000 0.538 145 E N -0.397 119.844 120.200 0.067 0.000 2.373 145 E HA 0.341 4.691 4.350 -0.000 0.000 0.263 145 E C 1.613 178.222 176.600 0.015 0.000 1.073 145 E CA -0.313 56.089 56.400 0.003 0.000 0.894 145 E CB 1.228 30.920 29.700 -0.014 0.000 1.008 145 E HN 0.613 nan 8.360 nan 0.000 0.420 146 L N 2.199 123.327 121.223 -0.158 0.000 2.010 146 L HA -0.272 4.068 4.340 -0.000 0.000 0.219 146 L C 1.660 178.542 176.870 0.020 0.000 1.077 146 L CA 1.947 56.691 54.840 -0.161 0.000 0.773 146 L CB -0.489 41.295 42.059 -0.458 0.000 0.892 146 L HN 0.677 nan 8.230 nan 0.000 0.436 147 F N -0.580 119.386 119.950 0.027 0.000 2.098 147 F HA -0.187 4.340 4.527 0.000 0.000 0.294 147 F C 2.772 178.562 175.800 -0.017 0.000 1.107 147 F CA 0.882 58.872 58.000 -0.017 0.000 1.234 147 F CB -0.740 38.252 39.000 -0.013 0.000 1.002 147 F HN 0.302 nan 8.300 nan 0.000 0.472 148 S N 0.728 116.553 115.700 0.209 0.000 2.387 148 S HA -0.225 4.245 4.470 -0.000 0.000 0.230 148 S C 2.067 176.713 174.600 0.077 0.000 1.035 148 S CA 0.819 59.090 58.200 0.118 0.000 1.014 148 S CB -0.569 62.689 63.200 0.096 0.000 0.836 148 S HN 0.258 nan 8.310 nan 0.000 0.466 149 R N 1.177 121.734 120.500 0.095 0.000 2.080 149 R HA 0.048 4.388 4.340 -0.000 0.000 0.236 149 R C 2.401 178.696 176.300 -0.009 0.000 1.137 149 R CA 1.759 57.883 56.100 0.040 0.000 0.943 149 R CB -1.003 29.331 30.300 0.057 0.000 0.846 149 R HN 0.528 nan 8.270 nan 0.000 0.431 150 I N 1.706 122.271 120.570 -0.008 0.000 2.423 150 I HA -0.302 3.868 4.170 -0.000 0.000 0.254 150 I C 2.449 178.478 176.117 -0.147 0.000 1.151 150 I CA 1.430 62.636 61.300 -0.158 0.000 1.421 150 I CB -0.377 37.432 38.000 -0.318 0.000 1.079 150 I HN 0.335 nan 8.210 nan 0.000 0.431 151 Q N -0.022 119.738 119.800 -0.066 0.000 2.398 151 Q HA 0.000 4.340 4.340 -0.000 0.000 0.204 151 Q C -0.232 175.749 176.000 -0.032 0.000 0.932 151 Q CA 0.401 56.172 55.803 -0.054 0.000 0.916 151 Q CB -0.142 28.578 28.738 -0.029 0.000 1.024 151 Q HN 0.321 nan 8.270 nan 0.000 0.504 152 D N 2.094 122.480 120.400 -0.023 0.000 2.374 152 D HA 0.307 4.947 4.640 -0.000 0.000 0.240 152 D C -0.541 175.744 176.300 -0.026 0.000 1.229 152 D CA 0.268 54.257 54.000 -0.018 0.000 0.895 152 D CB 0.692 41.485 40.800 -0.013 0.000 1.046 152 D HN 0.214 nan 8.370 nan 0.000 0.498 153 R N 0.167 120.655 120.500 -0.020 0.000 2.829 153 R HA 0.509 4.849 4.340 -0.000 0.000 0.283 153 R C -0.230 176.065 176.300 -0.008 0.000 1.013 153 R CA -0.409 55.682 56.100 -0.014 0.000 0.848 153 R CB 0.821 31.111 30.300 -0.016 0.000 1.291 153 R HN 0.425 nan 8.270 nan 0.000 0.496 154 G N 0.669 109.468 108.800 -0.002 0.000 3.827 154 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.218 154 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.218 154 G C 0.341 175.239 174.900 -0.003 0.000 0.892 154 G CA 0.529 45.626 45.100 -0.004 0.000 0.857 154 G HN 0.693 nan 8.290 nan 0.000 0.508 155 D N 0.930 121.329 120.400 -0.002 0.000 2.119 155 D HA -0.073 4.567 4.640 -0.000 0.000 0.199 155 D C 0.749 177.047 176.300 -0.002 0.000 0.987 155 D CA 1.073 55.071 54.000 -0.004 0.000 0.858 155 D CB -0.327 40.470 40.800 -0.005 0.000 1.008 155 D HN 0.339 nan 8.370 nan 0.000 0.450 156 Q N 0.219 120.022 119.800 0.004 0.000 2.207 156 Q HA 0.635 4.975 4.340 -0.000 0.000 0.237 156 Q C -0.483 175.528 176.000 0.019 0.000 0.998 156 Q CA -0.910 54.896 55.803 0.005 0.000 0.951 156 Q CB 1.167 29.906 28.738 0.003 0.000 1.213 156 Q HN 0.379 nan 8.270 nan 0.000 0.499 157 A N 0.755 123.582 122.820 0.012 0.000 2.301 157 A HA 0.381 4.701 4.320 -0.000 0.000 0.298 157 A C -0.729 176.892 177.584 0.062 0.000 1.185 157 A CA -0.438 51.615 52.037 0.027 0.000 0.830 157 A CB -0.152 18.841 19.000 -0.012 0.000 1.112 157 A HN 0.552 nan 8.150 nan 0.000 0.508 158 F N 4.147 124.078 119.950 -0.032 0.000 2.519 158 F HA 0.337 4.864 4.527 -0.000 0.000 0.375 158 F C 1.048 176.833 175.800 -0.025 0.000 1.084 158 F CA 0.620 58.607 58.000 -0.022 0.000 1.147 158 F CB 0.192 39.184 39.000 -0.013 0.000 1.088 158 F HN 0.653 nan 8.300 nan 0.000 0.555 159 T N 1.084 115.297 114.554 -0.568 0.000 2.937 159 T HA 0.246 4.596 4.350 -0.000 0.000 0.283 159 T C 0.979 175.357 174.700 -0.537 0.000 1.012 159 T CA -0.322 61.525 62.100 -0.421 0.000 0.997 159 T CB 1.448 70.174 68.868 -0.237 0.000 1.136 159 T HN 0.718 nan 8.240 nan 0.000 0.551 160 E N 0.053 120.090 120.200 -0.272 0.000 2.209 160 E HA -0.208 4.142 4.350 -0.000 0.000 0.196 160 E C 2.169 178.656 176.600 -0.187 0.000 0.993 160 E CA 1.023 57.338 56.400 -0.142 0.000 0.819 160 E CB -0.030 29.671 29.700 0.001 0.000 0.745 160 E HN 0.663 nan 8.360 nan 0.000 0.477 161 R N 0.351 120.701 120.500 -0.250 0.000 2.093 161 R HA -0.068 4.272 4.340 -0.000 0.000 0.224 161 R C 1.942 178.063 176.300 -0.298 0.000 1.101 161 R CA 1.509 57.441 56.100 -0.280 0.000 0.979 161 R CB 0.079 30.254 30.300 -0.209 0.000 0.877 161 R HN 0.220 nan 8.270 nan 0.000 0.441 162 E N -0.073 119.930 120.200 -0.329 0.000 2.110 162 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 162 E C 1.910 178.415 176.600 -0.159 0.000 0.988 162 E CA 1.097 57.349 56.400 -0.248 0.000 0.804 162 E CB -0.097 29.413 29.700 -0.317 0.000 0.745 162 E HN 0.458 nan 8.360 nan 0.000 0.458 163 A N 0.943 123.612 122.820 -0.252 0.000 1.883 163 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 163 A C 2.277 179.856 177.584 -0.009 0.000 1.186 163 A CA 1.916 53.992 52.037 0.065 0.000 0.624 163 A CB -0.692 18.415 19.000 0.178 0.000 0.822 163 A HN 0.239 nan 8.150 nan 0.000 0.444 164 S N -0.577 114.870 115.700 -0.423 0.000 2.355 164 S HA -0.189 4.281 4.470 -0.000 0.000 0.222 164 S C 1.894 176.248 174.600 -0.410 0.000 1.031 164 S CA 1.625 59.260 58.200 -0.943 0.000 0.993 164 S CB -0.401 61.882 63.200 -1.529 0.000 0.859 164 S HN 0.642 nan 8.310 nan 0.000 0.453 165 E N 0.520 120.554 120.200 -0.275 0.000 2.085 165 E HA -0.119 4.231 4.350 -0.000 0.000 0.194 165 E C 2.039 178.613 176.600 -0.042 0.000 0.994 165 E CA 1.543 57.862 56.400 -0.135 0.000 0.801 165 E CB -0.257 29.389 29.700 -0.090 0.000 0.743 165 E HN 0.575 nan 8.360 nan 0.000 0.453 166 I N 0.468 121.047 120.570 0.016 0.000 2.202 166 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 166 I C 2.333 178.486 176.117 0.060 0.000 1.091 166 I CA 0.782 62.127 61.300 0.075 0.000 1.368 166 I CB -0.193 37.910 38.000 0.172 0.000 1.058 166 I HN 0.194 nan 8.210 nan 0.000 0.410 167 M N 0.305 119.975 119.600 0.117 0.000 2.296 167 M HA -0.166 4.314 4.480 -0.000 0.000 0.265 167 M C 2.166 178.598 176.300 0.219 0.000 1.064 167 M CA 1.399 56.841 55.300 0.236 0.000 1.109 167 M CB -1.073 31.799 32.600 0.454 0.000 1.396 167 M HN 0.167 nan 8.290 nan 0.000 0.430 168 K N 0.370 120.808 120.400 0.063 0.000 2.148 168 K HA -0.096 4.224 4.320 -0.000 0.000 0.204 168 K C 1.899 178.481 176.600 -0.031 0.000 1.050 168 K CA 1.734 58.039 56.287 0.030 0.000 0.942 168 K CB 0.157 32.621 32.500 -0.060 0.000 0.724 168 K HN 0.430 nan 8.250 nan 0.000 0.446 169 S N -0.159 115.463 115.700 -0.130 0.000 2.439 169 S HA 0.038 4.508 4.470 -0.000 0.000 0.224 169 S C 2.092 176.398 174.600 -0.490 0.000 1.029 169 S CA 0.091 58.015 58.200 -0.460 0.000 0.946 169 S CB -0.319 62.638 63.200 -0.404 0.000 0.797 169 S HN 0.223 nan 8.310 nan 0.000 0.504 170 I N 2.463 122.902 120.570 -0.218 0.000 2.315 170 I HA -0.026 4.144 4.170 -0.000 0.000 0.248 170 I C 2.840 178.867 176.117 -0.149 0.000 1.117 170 I CA 1.170 62.363 61.300 -0.178 0.000 1.404 170 I CB -0.900 37.025 38.000 -0.125 0.000 1.071 170 I HN 0.477 nan 8.210 nan 0.000 0.419 171 G N 0.253 109.028 108.800 -0.041 0.000 2.422 171 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 171 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 171 G C 1.519 176.426 174.900 0.011 0.000 1.146 171 G CA 0.583 45.699 45.100 0.026 0.000 0.769 171 G HN 0.347 nan 8.290 nan 0.000 0.547 172 E N 0.314 120.495 120.200 -0.032 0.000 2.058 172 E HA -0.073 4.277 4.350 -0.000 0.000 0.194 172 E C 2.894 179.529 176.600 0.059 0.000 0.997 172 E CA 1.191 57.600 56.400 0.016 0.000 0.801 172 E CB -0.235 29.456 29.700 -0.014 0.000 0.746 172 E HN 0.370 nan 8.360 nan 0.000 0.450 173 A N 0.957 123.769 122.820 -0.012 0.000 1.883 173 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 173 A C 2.105 179.708 177.584 0.032 0.000 1.186 173 A CA 1.463 53.544 52.037 0.072 0.000 0.624 173 A CB -0.613 18.399 19.000 0.020 0.000 0.822 173 A HN 0.212 nan 8.150 nan 0.000 0.444 174 I N -0.033 120.471 120.570 -0.110 0.000 2.226 174 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 174 I C 2.634 178.567 176.117 -0.308 0.000 1.100 174 I CA 1.985 63.115 61.300 -0.283 0.000 1.374 174 I CB -1.509 36.259 38.000 -0.386 0.000 1.057 174 I HN 0.621 nan 8.210 nan 0.000 0.413 175 Q N -0.013 119.721 119.800 -0.110 0.000 2.124 175 Q HA -0.268 4.072 4.340 -0.000 0.000 0.202 175 Q C 2.417 178.458 176.000 0.069 0.000 0.977 175 Q CA 1.696 57.496 55.803 -0.006 0.000 0.850 175 Q CB -0.286 28.501 28.738 0.082 0.000 0.901 175 Q HN 0.472 nan 8.270 nan 0.000 0.429 176 Y N 0.742 121.053 120.300 0.019 0.000 2.133 176 Y HA -0.205 4.345 4.550 -0.000 0.000 0.287 176 Y C 1.822 177.772 175.900 0.084 0.000 1.134 176 Y CA 1.578 59.712 58.100 0.057 0.000 1.133 176 Y CB -0.368 38.130 38.460 0.064 0.000 0.987 176 Y HN 0.098 nan 8.280 nan 0.000 0.502 177 L N -0.591 120.650 121.223 0.030 0.000 1.978 177 L HA -0.393 3.947 4.340 -0.000 0.000 0.218 177 L C 2.482 179.406 176.870 0.089 0.000 1.075 177 L CA 2.358 57.234 54.840 0.059 0.000 0.767 177 L CB -1.124 41.026 42.059 0.152 0.000 0.890 177 L HN 0.430 nan 8.230 nan 0.000 0.434 178 H N -1.026 118.030 119.070 -0.022 0.000 2.389 178 H HA -0.119 4.437 4.556 -0.000 0.000 0.299 178 H C 2.521 177.821 175.328 -0.047 0.000 1.081 178 H CA 1.094 57.132 56.048 -0.018 0.000 1.345 178 H CB 0.111 29.877 29.762 0.008 0.000 1.393 178 H HN 0.439 nan 8.280 nan 0.000 0.520 179 S N 1.418 117.144 115.700 0.043 0.000 2.474 179 S HA -0.095 4.375 4.470 -0.000 0.000 0.235 179 S C 1.697 176.237 174.600 -0.100 0.000 0.997 179 S CA 1.002 59.187 58.200 -0.025 0.000 0.949 179 S CB -0.586 62.594 63.200 -0.032 0.000 0.766 179 S HN 0.593 nan 8.310 nan 0.000 0.517 180 I N -2.513 117.951 120.570 -0.177 0.000 3.927 180 I HA 0.484 4.654 4.170 -0.000 0.000 0.332 180 I C -0.272 175.817 176.117 -0.047 0.000 1.485 180 I CA -0.566 60.649 61.300 -0.142 0.000 1.131 180 I CB -1.001 36.852 38.000 -0.246 0.000 1.092 180 I HN 0.081 nan 8.210 nan 0.000 0.410 181 N N 1.497 120.191 118.700 -0.010 0.000 2.815 181 N HA -0.103 4.637 4.740 -0.000 0.000 0.248 181 N C -0.695 174.834 175.510 0.032 0.000 1.110 181 N CA 0.576 53.630 53.050 0.007 0.000 0.699 181 N CB -1.115 37.373 38.487 0.001 0.000 1.040 181 N HN 0.522 nan 8.380 nan 0.000 0.555 182 I N 0.154 120.769 120.570 0.075 0.000 2.474 182 I HA 0.659 4.829 4.170 -0.000 0.000 0.294 182 I C 0.205 176.426 176.117 0.173 0.000 1.005 182 I CA -0.957 60.414 61.300 0.118 0.000 1.113 182 I CB 1.818 39.919 38.000 0.168 0.000 1.289 182 I HN 0.094 nan 8.210 nan 0.000 0.436 183 A N 4.369 127.260 122.820 0.118 0.000 2.304 183 A HA 0.319 4.639 4.320 -0.000 0.000 0.323 183 A C 0.562 178.218 177.584 0.121 0.000 1.195 183 A CA -0.455 51.669 52.037 0.144 0.000 0.826 183 A CB 0.509 19.526 19.000 0.028 0.000 1.184 183 A HN 0.918 nan 8.150 nan 0.000 0.496 184 H N 2.331 121.418 119.070 0.027 0.000 2.333 184 H HA -0.057 4.499 4.556 -0.000 0.000 0.302 184 H C 0.626 175.913 175.328 -0.068 0.000 1.075 184 H CA 2.064 58.028 56.048 -0.141 0.000 1.348 184 H CB 0.080 29.692 29.762 -0.250 0.000 1.393 184 H HN 0.909 nan 8.280 nan 0.000 0.509 185 R N -0.379 120.187 120.500 0.110 0.000 3.977 185 R HA -0.199 4.141 4.340 -0.000 0.000 0.428 185 R C -0.451 175.853 176.300 0.006 0.000 1.079 185 R CA 1.267 57.384 56.100 0.029 0.000 1.269 185 R CB -1.713 28.575 30.300 -0.020 0.000 1.856 185 R HN 0.373 nan 8.270 nan 0.000 0.551 186 D N 0.256 120.777 120.400 0.201 0.000 2.952 186 D HA 0.177 4.817 4.640 -0.000 0.000 0.373 186 D C -0.892 175.605 176.300 0.329 0.000 1.360 186 D CA -0.136 53.986 54.000 0.204 0.000 0.788 186 D CB 0.807 41.770 40.800 0.272 0.000 1.192 186 D HN -0.031 nan 8.370 nan 0.000 0.462 187 V N 3.246 123.264 119.914 0.173 0.000 2.313 187 V HA 0.245 4.365 4.120 -0.000 0.000 0.252 187 V C 0.427 176.503 176.094 -0.030 0.000 1.112 187 V CA 0.045 62.287 62.300 -0.098 0.000 0.984 187 V CB -0.097 31.607 31.823 -0.198 0.000 1.157 187 V HN 0.208 nan 8.190 nan 0.000 0.493 188 K N 4.264 124.654 120.400 -0.016 0.000 2.395 188 K HA 0.676 4.996 4.320 -0.000 0.000 0.245 188 K C -2.585 173.977 176.600 -0.064 0.000 1.017 188 K CA -2.033 54.256 56.287 0.003 0.000 0.852 188 K CB 1.687 34.219 32.500 0.053 0.000 1.311 188 K HN -0.052 nan 8.250 nan 0.000 0.452 189 P HA -0.226 nan 4.420 nan 0.000 0.215 189 P C 0.569 177.767 177.300 -0.169 0.000 1.157 189 P CA 1.381 64.325 63.100 -0.261 0.000 0.868 189 P CB 0.030 31.539 31.700 -0.319 0.000 0.788 190 E N -0.826 119.345 120.200 -0.048 0.000 2.448 190 E HA -0.164 4.186 4.350 -0.000 0.000 0.203 190 E C 0.365 176.955 176.600 -0.016 0.000 1.046 190 E CA 0.950 57.343 56.400 -0.012 0.000 0.871 190 E CB -1.093 28.630 29.700 0.038 0.000 0.790 190 E HN 0.347 nan 8.360 nan 0.000 0.545 191 N N 0.182 118.857 118.700 -0.042 0.000 2.235 191 N HA 0.217 4.957 4.740 -0.000 0.000 0.231 191 N C -0.564 174.891 175.510 -0.093 0.000 1.177 191 N CA -0.008 53.025 53.050 -0.028 0.000 0.874 191 N CB 0.832 39.334 38.487 0.024 0.000 1.097 191 N HN 0.104 nan 8.380 nan 0.000 0.518 192 L N 1.548 122.680 121.223 -0.150 0.000 2.324 192 L HA 0.483 4.823 4.340 -0.000 0.000 0.274 192 L C -0.690 176.046 176.870 -0.223 0.000 1.012 192 L CA -0.292 54.424 54.840 -0.207 0.000 0.859 192 L CB 1.276 43.167 42.059 -0.280 0.000 1.224 192 L HN -0.207 nan 8.230 nan 0.000 0.429 193 L N 2.198 123.320 121.223 -0.168 0.000 2.334 193 L HA 0.506 4.846 4.340 -0.000 0.000 0.273 193 L C -0.780 175.987 176.870 -0.173 0.000 1.013 193 L CA -0.964 53.802 54.840 -0.124 0.000 0.816 193 L CB 1.716 43.761 42.059 -0.023 0.000 1.278 193 L HN 0.300 nan 8.230 nan 0.000 0.431 194 Y N 0.362 120.660 120.300 -0.003 0.000 2.309 194 Y HA 0.046 4.596 4.550 -0.000 0.000 0.327 194 Y C 1.770 177.673 175.900 0.006 0.000 1.172 194 Y CA -0.058 58.045 58.100 0.005 0.000 1.280 194 Y CB 1.525 39.986 38.460 0.003 0.000 1.234 194 Y HN 0.748 nan 8.280 nan 0.000 0.512 195 T N -1.242 113.425 114.554 0.189 0.000 2.622 195 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 195 T C 0.869 175.615 174.700 0.077 0.000 1.047 195 T CA 1.514 63.671 62.100 0.096 0.000 1.159 195 T CB -0.470 68.440 68.868 0.072 0.000 0.863 195 T HN 0.582 nan 8.240 nan 0.000 0.422 196 S N -0.055 115.695 115.700 0.082 0.000 2.900 196 S HA 0.537 5.007 4.470 -0.000 0.000 0.320 196 S C 0.217 174.830 174.600 0.022 0.000 1.130 196 S CA -1.116 57.106 58.200 0.038 0.000 0.863 196 S CB 1.736 64.945 63.200 0.014 0.000 1.295 196 S HN 0.267 nan 8.310 nan 0.000 0.596 197 K N -0.148 120.249 120.400 -0.005 0.000 2.355 197 K HA 0.256 4.576 4.320 -0.000 0.000 0.198 197 K C 0.262 176.831 176.600 -0.051 0.000 1.039 197 K CA -0.239 56.030 56.287 -0.031 0.000 1.075 197 K CB 0.155 32.646 32.500 -0.016 0.000 0.870 197 K HN 0.397 nan 8.250 nan 0.000 0.540 198 R N 1.601 122.078 120.500 -0.037 0.000 2.758 198 R HA -0.056 4.284 4.340 -0.000 0.000 0.263 198 R C -1.657 174.600 176.300 -0.070 0.000 1.010 198 R CA -0.832 55.244 56.100 -0.040 0.000 1.114 198 R CB -0.041 30.245 30.300 -0.022 0.000 0.985 198 R HN -0.127 nan 8.270 nan 0.000 0.439 199 P HA -0.109 nan 4.420 nan 0.000 0.218 199 P C -0.331 176.932 177.300 -0.062 0.000 1.149 199 P CA 1.259 64.314 63.100 -0.074 0.000 0.817 199 P CB 0.068 31.741 31.700 -0.046 0.000 0.785 200 N N -0.677 118.003 118.700 -0.033 0.000 2.410 200 N HA 0.282 5.022 4.740 -0.000 0.000 0.231 200 N C 0.056 175.574 175.510 0.013 0.000 1.172 200 N CA -0.239 52.807 53.050 -0.007 0.000 0.849 200 N CB -0.457 38.027 38.487 -0.004 0.000 1.116 200 N HN 0.017 nan 8.380 nan 0.000 0.485 201 A N 0.646 123.466 122.820 -0.000 0.000 2.407 201 A HA 0.445 4.765 4.320 -0.000 0.000 0.248 201 A C 0.021 177.724 177.584 0.198 0.000 1.082 201 A CA -0.545 51.534 52.037 0.071 0.000 0.785 201 A CB 0.025 19.034 19.000 0.015 0.000 1.020 201 A HN 0.504 nan 8.150 nan 0.000 0.489 202 I N 2.134 122.832 120.570 0.213 0.000 2.404 202 I HA 0.570 4.740 4.170 -0.000 0.000 0.293 202 I C -0.737 175.494 176.117 0.189 0.000 0.992 202 I CA -0.869 60.553 61.300 0.204 0.000 1.149 202 I CB 1.396 39.449 38.000 0.088 0.000 1.315 202 I HN 0.552 nan 8.210 nan 0.000 0.446 203 L N 7.920 129.210 121.223 0.111 0.000 2.371 203 L HA 0.546 4.886 4.340 -0.000 0.000 0.272 203 L C -0.642 176.206 176.870 -0.036 0.000 1.124 203 L CA 0.431 55.147 54.840 -0.207 0.000 0.816 203 L CB 0.336 42.170 42.059 -0.374 0.000 1.129 203 L HN 0.748 nan 8.230 nan 0.000 0.448 204 K N 3.699 124.046 120.400 -0.088 0.000 2.469 204 K HA 0.545 4.865 4.320 -0.000 0.000 0.254 204 K C -1.636 174.950 176.600 -0.023 0.000 0.939 204 K CA -0.825 55.465 56.287 0.005 0.000 0.812 204 K CB 2.157 34.681 32.500 0.041 0.000 1.301 204 K HN 0.489 nan 8.250 nan 0.000 0.433 205 L N 1.581 122.820 121.223 0.027 0.000 2.357 205 L HA 0.540 4.880 4.340 -0.000 0.000 0.273 205 L C -0.376 176.581 176.870 0.145 0.000 1.080 205 L CA 0.567 55.402 54.840 -0.007 0.000 0.803 205 L CB 1.412 43.417 42.059 -0.090 0.000 1.174 205 L HN 0.879 nan 8.230 nan 0.000 0.443 206 T N -0.620 114.009 114.554 0.124 0.000 2.831 206 T HA 0.498 4.848 4.350 -0.000 0.000 0.287 206 T C -1.226 173.627 174.700 0.256 0.000 1.070 206 T CA -0.668 61.562 62.100 0.217 0.000 1.010 206 T CB 1.245 70.191 68.868 0.130 0.000 1.264 206 T HN 0.686 nan 8.240 nan 0.000 0.532 207 D N 0.236 120.771 120.400 0.226 0.000 4.044 207 D HA -0.135 4.505 4.640 -0.000 0.000 0.242 207 D C -0.995 175.310 176.300 0.007 0.000 1.076 207 D CA 0.333 54.419 54.000 0.143 0.000 1.171 207 D CB -0.900 39.959 40.800 0.099 0.000 0.866 207 D HN 0.508 nan 8.370 nan 0.000 0.413 208 F N 0.285 120.104 119.950 -0.219 0.000 2.713 208 F HA 0.274 4.801 4.527 0.000 0.000 0.294 208 F C 2.203 177.889 175.800 -0.189 0.000 1.152 208 F CA -0.024 57.828 58.000 -0.248 0.000 1.385 208 F CB 0.514 39.406 39.000 -0.180 0.000 0.981 208 F HN 0.382 nan 8.300 nan 0.000 0.514 209 G N -0.868 107.854 108.800 -0.131 0.000 2.509 209 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.218 209 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.218 209 G C 1.141 175.790 174.900 -0.418 0.000 1.124 209 G CA 0.623 45.553 45.100 -0.283 0.000 0.776 209 G HN 0.318 nan 8.290 nan 0.000 0.547 210 F N 0.765 120.631 119.950 -0.140 0.000 2.682 210 F HA 0.549 5.076 4.527 0.000 0.000 0.308 210 F C 1.627 177.342 175.800 -0.141 0.000 1.093 210 F CA -1.060 56.863 58.000 -0.129 0.000 1.244 210 F CB 0.133 39.048 39.000 -0.142 0.000 1.052 210 F HN 0.123 nan 8.300 nan 0.000 0.573 211 A N 1.226 124.027 122.820 -0.033 0.000 2.507 211 A HA 0.383 4.703 4.320 -0.000 0.000 0.235 211 A C 0.301 177.920 177.584 0.058 0.000 1.070 211 A CA 0.248 52.272 52.037 -0.022 0.000 0.768 211 A CB 0.182 19.204 19.000 0.037 0.000 1.011 211 A HN 0.302 nan 8.150 nan 0.000 0.502 212 K N 0.902 121.339 120.400 0.062 0.000 2.498 212 K HA 0.253 4.573 4.320 -0.000 0.000 0.254 212 K C -1.042 175.593 176.600 0.057 0.000 0.933 212 K CA -0.584 55.738 56.287 0.058 0.000 0.806 212 K CB 2.211 34.735 32.500 0.041 0.000 1.301 212 K HN 0.838 nan 8.250 nan 0.000 0.432 213 E N 1.338 121.570 120.200 0.053 0.000 2.376 213 E HA -0.033 4.317 4.350 -0.000 0.000 0.266 213 E C 0.736 177.347 176.600 0.019 0.000 1.009 213 E CA 0.299 56.724 56.400 0.041 0.000 0.902 213 E CB 0.764 30.487 29.700 0.038 0.000 0.972 213 E HN 0.635 nan 8.360 nan 0.000 0.439 214 T N -0.732 113.826 114.554 0.006 0.000 3.057 214 T HA -0.053 4.297 4.350 -0.000 0.000 0.254 214 T C 1.190 175.882 174.700 -0.012 0.000 1.094 214 T CA 0.032 62.123 62.100 -0.014 0.000 1.088 214 T CB 0.323 69.165 68.868 -0.044 0.000 0.934 214 T HN 0.326 nan 8.240 nan 0.000 0.497 215 T N 1.809 116.361 114.554 -0.003 0.000 2.726 215 T HA 0.395 4.745 4.350 -0.000 0.000 0.294 215 T C 0.341 175.039 174.700 -0.003 0.000 1.013 215 T CA -0.424 61.675 62.100 -0.002 0.000 0.996 215 T CB 0.492 69.363 68.868 0.004 0.000 1.016 215 T HN 0.373 nan 8.240 nan 0.000 0.529 231 A N 6.917 129.745 122.820 0.013 0.000 2.316 231 A HA 0.785 5.105 4.320 -0.000 0.000 0.284 231 A C -1.449 176.144 177.584 0.016 0.000 1.115 231 A CA -0.958 51.088 52.037 0.015 0.000 0.812 231 A CB 0.760 19.769 19.000 0.014 0.000 1.064 231 A HN 0.774 nan 8.150 nan 0.000 0.489 232 P HA -0.176 nan 4.420 nan 0.000 0.221 232 P C 0.389 177.699 177.300 0.017 0.000 1.145 232 P CA 1.436 64.548 63.100 0.020 0.000 0.795 232 P CB 0.211 31.926 31.700 0.025 0.000 0.775 233 E N -0.517 119.692 120.200 0.016 0.000 2.299 233 E HA -0.032 4.318 4.350 -0.000 0.000 0.193 233 E C 2.027 178.632 176.600 0.007 0.000 0.998 233 E CA 0.369 56.777 56.400 0.013 0.000 0.851 233 E CB -0.965 28.744 29.700 0.014 0.000 0.795 233 E HN 0.074 nan 8.360 nan 0.000 0.492 234 V N 1.281 121.200 119.914 0.008 0.000 2.453 234 V HA -0.099 4.021 4.120 -0.000 0.000 0.247 234 V C 1.299 177.396 176.094 0.005 0.000 1.048 234 V CA 0.957 63.261 62.300 0.006 0.000 1.049 234 V CB -0.494 31.333 31.823 0.007 0.000 0.672 234 V HN 0.177 nan 8.190 nan 0.000 0.457 239 K N 0.700 121.085 120.400 -0.024 0.000 2.739 239 K HA 0.239 4.559 4.320 -0.000 0.000 0.288 239 K C -1.311 175.355 176.600 0.111 0.000 1.142 239 K CA -0.266 55.989 56.287 -0.053 0.000 1.060 239 K CB 0.261 32.574 32.500 -0.312 0.000 1.338 239 K HN 0.631 nan 8.250 nan 0.000 0.514 240 Y N -0.794 119.472 120.300 -0.056 0.000 4.526 240 Y HA -0.317 4.233 4.550 -0.000 0.000 0.313 240 Y C 0.956 176.816 175.900 -0.067 0.000 1.064 240 Y CA 1.323 59.388 58.100 -0.059 0.000 1.702 240 Y CB -1.506 36.916 38.460 -0.062 0.000 0.917 240 Y HN 0.621 nan 8.280 nan 0.000 0.414 241 D N 0.396 120.846 120.400 0.083 0.000 2.103 241 D HA -0.068 4.572 4.640 -0.000 0.000 0.199 241 D C 1.981 178.263 176.300 -0.029 0.000 0.978 241 D CA 1.508 55.516 54.000 0.013 0.000 0.829 241 D CB -0.143 40.655 40.800 -0.003 0.000 0.981 241 D HN 0.438 nan 8.370 nan 0.000 0.464 242 K N 0.516 120.845 120.400 -0.119 0.000 2.160 242 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 242 K C 2.023 178.576 176.600 -0.079 0.000 1.047 242 K CA 1.430 57.520 56.287 -0.327 0.000 0.930 242 K CB 0.046 32.254 32.500 -0.487 0.000 0.720 242 K HN 0.103 nan 8.250 nan 0.000 0.450 243 S N -0.391 115.295 115.700 -0.024 0.000 2.496 243 S HA -0.085 4.385 4.470 -0.000 0.000 0.224 243 S C 2.226 176.856 174.600 0.051 0.000 0.996 243 S CA 0.652 58.858 58.200 0.010 0.000 0.927 243 S CB -0.504 62.660 63.200 -0.059 0.000 0.774 243 S HN 0.530 nan 8.310 nan 0.000 0.524 244 C N 0.091 119.415 119.300 0.040 0.000 2.533 244 C HA 0.278 4.738 4.460 -0.000 0.000 0.272 244 C C 1.975 177.048 174.990 0.138 0.000 1.371 244 C CA 0.039 59.099 59.018 0.070 0.000 1.758 244 C CB -0.986 26.739 27.740 -0.025 0.000 1.972 244 C HN 0.302 nan 8.230 nan 0.000 0.522 245 D N 1.773 122.252 120.400 0.131 0.000 2.182 245 D HA -0.093 4.547 4.640 -0.000 0.000 0.201 245 D C 2.231 178.571 176.300 0.066 0.000 0.986 245 D CA 1.438 55.514 54.000 0.126 0.000 0.847 245 D CB -0.195 40.750 40.800 0.242 0.000 0.942 245 D HN 0.454 nan 8.370 nan 0.000 0.467 246 M N -1.107 118.552 119.600 0.097 0.000 2.287 246 M HA -0.056 4.424 4.480 -0.000 0.000 0.266 246 M C 2.162 178.500 176.300 0.063 0.000 1.079 246 M CA 0.419 55.731 55.300 0.021 0.000 1.146 246 M CB -1.027 31.604 32.600 0.051 0.000 1.374 246 M HN 0.279 nan 8.290 nan 0.000 0.435 247 W N 1.972 123.245 121.300 -0.045 0.000 2.317 247 W HA -0.244 4.416 4.660 -0.000 0.000 0.318 247 W C 1.939 178.440 176.519 -0.030 0.000 1.227 247 W CA 2.106 59.429 57.345 -0.038 0.000 1.269 247 W CB -0.402 29.028 29.460 -0.050 0.000 1.155 247 W HN 0.210 nan 8.180 nan 0.000 0.484 248 S N 1.250 117.041 115.700 0.151 0.000 2.370 248 S HA -0.225 4.245 4.470 -0.000 0.000 0.226 248 S C 1.718 176.271 174.600 -0.079 0.000 1.033 248 S CA 1.584 59.807 58.200 0.038 0.000 1.011 248 S CB -0.782 62.462 63.200 0.073 0.000 0.852 248 S HN 0.150 nan 8.310 nan 0.000 0.457 249 L N 1.733 122.889 121.223 -0.112 0.000 2.042 249 L HA -0.049 4.291 4.340 -0.000 0.000 0.210 249 L C 2.524 179.330 176.870 -0.107 0.000 1.076 249 L CA 1.769 56.514 54.840 -0.157 0.000 0.749 249 L CB -1.421 40.430 42.059 -0.346 0.000 0.893 249 L HN 0.381 nan 8.230 nan 0.000 0.432 250 G N -1.246 107.455 108.800 -0.165 0.000 2.491 250 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 250 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 250 G C 1.628 176.410 174.900 -0.196 0.000 1.180 250 G CA 1.234 46.214 45.100 -0.200 0.000 0.774 250 G HN 0.281 nan 8.290 nan 0.000 0.562 251 V N 1.123 120.853 119.914 -0.307 0.000 2.295 251 V HA -0.161 3.959 4.120 -0.000 0.000 0.246 251 V C 2.829 178.950 176.094 0.045 0.000 1.049 251 V CA 1.735 63.919 62.300 -0.193 0.000 1.024 251 V CB -0.435 31.288 31.823 -0.165 0.000 0.648 251 V HN 0.409 nan 8.190 nan 0.000 0.447 252 I N -0.503 120.106 120.570 0.065 0.000 2.163 252 I HA -0.364 3.806 4.170 -0.000 0.000 0.243 252 I C 2.546 178.794 176.117 0.218 0.000 1.085 252 I CA 2.355 63.760 61.300 0.175 0.000 1.347 252 I CB -0.363 37.688 38.000 0.086 0.000 1.044 252 I HN 0.342 nan 8.210 nan 0.000 0.408 253 M N -0.144 119.557 119.600 0.168 0.000 2.108 253 M HA -0.307 4.173 4.480 -0.000 0.000 0.261 253 M C 2.478 178.909 176.300 0.219 0.000 1.066 253 M CA 1.972 57.395 55.300 0.204 0.000 1.107 253 M CB -0.368 32.337 32.600 0.175 0.000 1.356 253 M HN 0.232 nan 8.290 nan 0.000 0.406 254 Y N 1.172 121.537 120.300 0.108 0.000 2.097 254 Y HA -0.270 4.280 4.550 -0.000 0.000 0.282 254 Y C 1.850 177.851 175.900 0.169 0.000 1.152 254 Y CA 2.453 60.686 58.100 0.221 0.000 1.136 254 Y CB -0.415 38.061 38.460 0.027 0.000 0.975 254 Y HN 0.267 nan 8.280 nan 0.000 0.498 255 I N -0.277 120.482 120.570 0.316 0.000 2.226 255 I HA -0.348 3.822 4.170 -0.000 0.000 0.245 255 I C 2.419 178.513 176.117 -0.039 0.000 1.100 255 I CA 1.281 62.628 61.300 0.078 0.000 1.374 255 I CB -0.529 37.504 38.000 0.055 0.000 1.057 255 I HN 0.273 nan 8.210 nan 0.000 0.413 256 L N 0.209 121.519 121.223 0.145 0.000 2.189 256 L HA -0.227 4.113 4.340 -0.000 0.000 0.214 256 L C 2.292 179.237 176.870 0.125 0.000 1.097 256 L CA 1.326 56.298 54.840 0.220 0.000 0.764 256 L CB -0.241 42.027 42.059 0.349 0.000 0.900 256 L HN 0.354 nan 8.230 nan 0.000 0.436 257 L N -1.582 119.568 121.223 -0.122 0.000 2.416 257 L HA -0.066 4.274 4.340 -0.000 0.000 0.216 257 L C 2.181 178.636 176.870 -0.692 0.000 1.098 257 L CA 0.416 55.023 54.840 -0.388 0.000 0.840 257 L CB 0.071 41.748 42.059 -0.638 0.000 0.981 257 L HN 0.526 nan 8.230 nan 0.000 0.462 258 C N -4.175 114.693 119.300 -0.721 0.000 3.685 258 C HA 0.625 5.085 4.460 -0.000 0.000 0.513 258 C C 1.604 176.312 174.990 -0.470 0.000 1.448 258 C CA 0.258 58.797 59.018 -0.798 0.000 2.275 258 C CB 0.760 27.733 27.740 -1.279 0.000 3.373 258 C HN 0.545 nan 8.230 nan 0.000 0.627 259 G N 0.545 109.100 108.800 -0.408 0.000 2.218 259 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.216 259 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.216 259 G C -0.240 174.579 174.900 -0.135 0.000 0.994 259 G CA 0.493 45.448 45.100 -0.241 0.000 0.637 259 G HN 1.301 nan 8.290 nan 0.000 0.505 260 Y N -0.490 119.814 120.300 0.005 0.000 2.633 260 Y HA 0.893 5.443 4.550 -0.000 0.000 0.339 260 Y C -2.650 173.405 175.900 0.258 0.000 1.045 260 Y CA -2.957 55.183 58.100 0.066 0.000 1.098 260 Y CB 0.936 39.422 38.460 0.043 0.000 1.296 260 Y HN 0.070 nan 8.280 nan 0.000 0.494 261 P HA 0.217 nan 4.420 nan 0.000 0.278 261 P C -2.363 175.011 177.300 0.124 0.000 1.258 261 P CA -2.045 61.208 63.100 0.255 0.000 0.811 261 P CB 1.748 33.584 31.700 0.227 0.000 1.063 262 P HA 0.036 nan 4.420 nan 0.000 0.225 262 P C -0.271 176.321 177.300 -1.180 0.000 1.156 262 P CA 1.116 63.386 63.100 -1.385 0.000 0.787 262 P CB 0.146 30.522 31.700 -2.206 0.000 0.802 263 F N 0.389 120.169 119.950 -0.282 0.000 2.540 263 F HA 0.522 5.049 4.527 -0.000 0.000 0.317 263 F C -0.090 175.622 175.800 -0.147 0.000 1.104 263 F CA -1.124 56.678 58.000 -0.330 0.000 0.913 263 F CB 1.708 40.623 39.000 -0.140 0.000 1.170 263 F HN -0.136 nan 8.300 nan 0.000 0.450 264 Y N -1.024 119.388 120.300 0.187 0.000 2.662 264 Y HA 0.527 5.077 4.550 -0.000 0.000 0.334 264 Y C -0.823 175.142 175.900 0.108 0.000 1.185 264 Y CA -1.550 56.626 58.100 0.128 0.000 1.074 264 Y CB 0.996 39.513 38.460 0.093 0.000 1.330 264 Y HN 0.485 nan 8.280 nan 0.000 0.458 265 S N 0.812 116.710 115.700 0.329 0.000 2.528 265 S HA 0.175 4.645 4.470 -0.000 0.000 0.277 265 S C 0.416 175.186 174.600 0.283 0.000 1.297 265 S CA 0.051 58.405 58.200 0.257 0.000 1.052 265 S CB -0.146 63.158 63.200 0.174 0.000 0.917 265 S HN 0.882 nan 8.310 nan 0.000 0.492 266 N N 3.740 122.611 118.700 0.285 0.000 2.395 266 N HA 0.010 4.750 4.740 -0.000 0.000 0.175 266 N C 0.523 176.046 175.510 0.020 0.000 1.029 266 N CA 0.073 53.217 53.050 0.157 0.000 0.897 266 N CB -0.178 38.396 38.487 0.146 0.000 0.991 266 N HN 0.623 nan 8.380 nan 0.000 0.441 274 G N 0.628 109.424 108.800 -0.007 0.000 2.480 274 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.216 274 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.216 274 G C 1.519 176.422 174.900 0.005 0.000 1.200 274 G CA 1.461 46.564 45.100 0.004 0.000 0.782 274 G HN 0.308 nan 8.290 nan 0.000 0.554 275 M N -0.043 119.570 119.600 0.022 0.000 2.149 275 M HA -0.060 4.420 4.480 -0.000 0.000 0.261 275 M C 2.547 178.832 176.300 -0.025 0.000 1.064 275 M CA 1.755 57.068 55.300 0.023 0.000 1.102 275 M CB -0.140 32.497 32.600 0.063 0.000 1.369 275 M HN 0.246 nan 8.290 nan 0.000 0.408 276 K N -1.128 119.249 120.400 -0.037 0.000 2.103 276 K HA -0.099 4.221 4.320 -0.000 0.000 0.204 276 K C 1.642 178.184 176.600 -0.096 0.000 1.052 276 K CA 1.661 57.901 56.287 -0.078 0.000 0.945 276 K CB 0.056 32.520 32.500 -0.060 0.000 0.722 276 K HN 0.330 nan 8.250 nan 0.000 0.443 277 T N 0.464 114.981 114.554 -0.063 0.000 2.737 277 T HA -0.067 4.283 4.350 -0.000 0.000 0.265 277 T C 1.702 176.366 174.700 -0.059 0.000 1.038 277 T CA 1.037 63.102 62.100 -0.058 0.000 1.144 277 T CB -0.083 68.764 68.868 -0.035 0.000 0.866 277 T HN 0.254 nan 8.240 nan 0.000 0.434 278 R N 0.354 120.835 120.500 -0.032 0.000 2.127 278 R HA 0.023 4.363 4.340 -0.000 0.000 0.238 278 R C 2.358 178.629 176.300 -0.047 0.000 1.134 278 R CA 1.103 57.219 56.100 0.026 0.000 0.975 278 R CB -0.478 29.878 30.300 0.093 0.000 0.865 278 R HN 0.419 nan 8.270 nan 0.000 0.447 279 I N -0.065 120.323 120.570 -0.302 0.000 2.315 279 I HA -0.236 3.934 4.170 -0.000 0.000 0.248 279 I C 2.694 178.590 176.117 -0.368 0.000 1.117 279 I CA 1.061 61.926 61.300 -0.725 0.000 1.404 279 I CB -0.202 37.399 38.000 -0.665 0.000 1.071 279 I HN 0.115 nan 8.210 nan 0.000 0.419 280 R N 0.393 120.755 120.500 -0.230 0.000 2.092 280 R HA -0.097 4.243 4.340 -0.000 0.000 0.231 280 R C 2.194 178.435 176.300 -0.098 0.000 1.119 280 R CA 1.208 57.206 56.100 -0.170 0.000 0.970 280 R CB 0.097 30.318 30.300 -0.131 0.000 0.864 280 R HN 0.221 nan 8.270 nan 0.000 0.440 281 M N -1.153 118.413 119.600 -0.057 0.000 2.447 281 M HA 0.146 4.626 4.480 -0.000 0.000 0.264 281 M C 1.083 177.412 176.300 0.048 0.000 1.095 281 M CA 1.051 56.345 55.300 -0.010 0.000 1.125 281 M CB -0.080 32.516 32.600 -0.006 0.000 1.389 281 M HN 0.382 nan 8.290 nan 0.000 0.459 282 G N 2.454 111.320 108.800 0.110 0.000 2.225 282 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.264 282 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.264 282 G C -0.239 174.850 174.900 0.316 0.000 1.060 282 G CA -0.110 45.188 45.100 0.329 0.000 0.833 282 G HN 0.606 nan 8.290 nan 0.000 0.498 283 Q N -0.393 119.559 119.800 0.253 0.000 2.337 283 Q HA 0.575 4.915 4.340 -0.000 0.000 0.255 283 Q C -0.088 175.970 176.000 0.097 0.000 0.997 283 Q CA -0.340 55.502 55.803 0.066 0.000 0.925 283 Q CB 0.459 29.209 28.738 0.019 0.000 1.212 283 Q HN 0.908 nan 8.270 nan 0.000 0.436 284 Y N -1.111 119.059 120.300 -0.217 0.000 2.609 284 Y HA 0.583 5.133 4.550 0.000 0.000 0.336 284 Y C -1.053 174.558 175.900 -0.482 0.000 1.129 284 Y CA -1.332 56.483 58.100 -0.475 0.000 1.040 284 Y CB 1.456 39.373 38.460 -0.905 0.000 1.310 284 Y HN 0.372 nan 8.280 nan 0.000 0.460 285 E N 1.304 121.301 120.200 -0.339 0.000 2.243 285 E HA 0.458 4.808 4.350 -0.000 0.000 0.260 285 E C -1.703 174.562 176.600 -0.559 0.000 0.985 285 E CA -1.133 55.049 56.400 -0.365 0.000 0.858 285 E CB 1.975 31.610 29.700 -0.109 0.000 1.210 285 E HN 0.641 nan 8.360 nan 0.000 0.411 286 F N 2.241 122.038 119.950 -0.254 0.000 2.366 286 F HA 0.246 4.773 4.527 -0.000 0.000 0.328 286 F C -1.905 173.815 175.800 -0.134 0.000 1.180 286 F CA -1.940 55.691 58.000 -0.616 0.000 1.232 286 F CB 0.694 39.303 39.000 -0.651 0.000 1.513 286 F HN 0.080 nan 8.300 nan 0.000 0.540 287 P HA 0.020 nan 4.420 nan 0.000 0.272 287 P C -0.453 177.048 177.300 0.335 0.000 1.223 287 P CA -0.165 63.103 63.100 0.280 0.000 0.784 287 P CB 0.888 32.745 31.700 0.262 0.000 0.923 288 N N 2.168 120.982 118.700 0.191 0.000 2.515 288 N HA 0.183 4.923 4.740 -0.000 0.000 0.279 288 N C -1.040 174.524 175.510 0.090 0.000 1.164 288 N CA -1.637 51.490 53.050 0.129 0.000 0.982 288 N CB -0.044 38.495 38.487 0.087 0.000 1.170 288 N HN 0.367 nan 8.380 nan 0.000 0.474 289 P HA -0.045 nan 4.420 nan 0.000 0.219 289 P C 0.800 178.003 177.300 -0.162 0.000 1.154 289 P CA 0.924 64.014 63.100 -0.018 0.000 0.826 289 P CB 0.349 32.056 31.700 0.012 0.000 0.795 290 E N -0.304 119.692 120.200 -0.339 0.000 2.265 290 E HA -0.186 4.164 4.350 -0.000 0.000 0.196 290 E C 1.190 177.500 176.600 -0.483 0.000 0.996 290 E CA 0.969 56.900 56.400 -0.782 0.000 0.832 290 E CB -1.191 28.113 29.700 -0.661 0.000 0.756 290 E HN 0.404 nan 8.360 nan 0.000 0.491 291 W N 2.173 123.392 121.300 -0.134 0.000 3.290 291 W HA 0.116 4.776 4.660 -0.000 0.000 0.287 291 W C 2.178 178.649 176.519 -0.080 0.000 1.288 291 W CA 0.638 57.925 57.345 -0.096 0.000 1.725 291 W CB 0.283 29.748 29.460 0.009 0.000 1.103 291 W HN 0.143 nan 8.180 nan 0.000 0.670 292 S N -0.872 114.876 115.700 0.080 0.000 2.461 292 S HA -0.113 4.357 4.470 -0.000 0.000 0.228 292 S C 1.497 176.123 174.600 0.044 0.000 1.005 292 S CA 1.137 59.381 58.200 0.073 0.000 0.942 292 S CB 0.040 63.273 63.200 0.054 0.000 0.776 292 S HN 0.158 nan 8.310 nan 0.000 0.514 293 E N 0.674 120.885 120.200 0.019 0.000 2.472 293 E HA 0.296 4.646 4.350 -0.000 0.000 0.196 293 E C -0.292 176.306 176.600 -0.003 0.000 1.033 293 E CA -0.132 56.275 56.400 0.011 0.000 0.886 293 E CB 0.534 30.244 29.700 0.016 0.000 0.944 293 E HN 0.357 nan 8.360 nan 0.000 0.492 294 V N 1.930 121.840 119.914 -0.007 0.000 2.583 294 V HA 0.166 4.286 4.120 -0.000 0.000 0.287 294 V C 0.539 176.616 176.094 -0.029 0.000 1.051 294 V CA -0.229 62.059 62.300 -0.020 0.000 1.010 294 V CB 1.294 33.127 31.823 0.015 0.000 0.988 294 V HN 0.286 nan 8.190 nan 0.000 0.478 295 S N 3.014 118.684 115.700 -0.050 0.000 2.624 295 S HA 0.203 4.673 4.470 -0.000 0.000 0.263 295 S C 0.892 175.426 174.600 -0.110 0.000 1.287 295 S CA -0.087 58.081 58.200 -0.054 0.000 0.990 295 S CB 1.113 64.299 63.200 -0.023 0.000 0.950 295 S HN 0.740 nan 8.310 nan 0.000 0.561 296 E N 0.271 120.421 120.200 -0.083 0.000 2.216 296 E HA -0.075 4.275 4.350 -0.000 0.000 0.192 296 E C 1.872 178.412 176.600 -0.100 0.000 0.988 296 E CA 1.354 57.693 56.400 -0.101 0.000 0.834 296 E CB -0.284 29.386 29.700 -0.050 0.000 0.772 296 E HN 0.841 nan 8.360 nan 0.000 0.479 297 E N -0.385 119.777 120.200 -0.064 0.000 2.023 297 E HA -0.201 4.149 4.350 -0.000 0.000 0.196 297 E C 1.895 178.414 176.600 -0.134 0.000 1.003 297 E CA 1.950 58.334 56.400 -0.026 0.000 0.809 297 E CB -0.148 29.577 29.700 0.041 0.000 0.755 297 E HN 0.165 nan 8.360 nan 0.000 0.449 298 V N 1.013 120.756 119.914 -0.285 0.000 2.392 298 V HA -0.255 3.865 4.120 -0.000 0.000 0.249 298 V C 2.399 178.228 176.094 -0.441 0.000 1.059 298 V CA 2.193 64.158 62.300 -0.558 0.000 1.051 298 V CB -0.502 30.906 31.823 -0.691 0.000 0.658 298 V HN 0.261 nan 8.190 nan 0.000 0.455 299 K N -1.031 119.121 120.400 -0.414 0.000 2.097 299 K HA -0.187 4.133 4.320 -0.000 0.000 0.206 299 K C 2.088 178.549 176.600 -0.233 0.000 1.049 299 K CA 1.650 57.579 56.287 -0.596 0.000 0.933 299 K CB -0.217 31.876 32.500 -0.678 0.000 0.717 299 K HN 0.268 nan 8.250 nan 0.000 0.442 300 M N 0.450 119.969 119.600 -0.136 0.000 2.254 300 M HA -0.030 4.450 4.480 -0.000 0.000 0.265 300 M C 1.686 177.980 176.300 -0.010 0.000 1.066 300 M CA 1.048 56.337 55.300 -0.019 0.000 1.123 300 M CB -0.134 32.472 32.600 0.009 0.000 1.388 300 M HN 0.101 nan 8.290 nan 0.000 0.425 301 L N -0.100 121.058 121.223 -0.108 0.000 2.056 301 L HA -0.056 4.284 4.340 -0.000 0.000 0.207 301 L C 2.021 178.847 176.870 -0.072 0.000 1.078 301 L CA 1.837 56.582 54.840 -0.159 0.000 0.749 301 L CB -0.689 41.073 42.059 -0.495 0.000 0.901 301 L HN 0.358 nan 8.230 nan 0.000 0.433 302 I N -0.831 119.693 120.570 -0.077 0.000 2.286 302 I HA -0.271 3.899 4.170 -0.000 0.000 0.248 302 I C 2.582 178.752 176.117 0.088 0.000 1.115 302 I CA 1.008 62.321 61.300 0.023 0.000 1.392 302 I CB -0.337 37.737 38.000 0.124 0.000 1.065 302 I HN 0.243 nan 8.210 nan 0.000 0.418 303 R N 0.487 121.090 120.500 0.172 0.000 2.120 303 R HA -0.131 4.209 4.340 -0.000 0.000 0.234 303 R C 2.073 178.457 176.300 0.141 0.000 1.123 303 R CA 1.110 57.344 56.100 0.224 0.000 0.975 303 R CB -0.388 30.044 30.300 0.219 0.000 0.866 303 R HN 0.444 nan 8.270 nan 0.000 0.446 304 N N 0.554 119.313 118.700 0.099 0.000 2.309 304 N HA -0.088 4.652 4.740 -0.000 0.000 0.182 304 N C 1.624 177.192 175.510 0.096 0.000 1.018 304 N CA 0.876 53.984 53.050 0.098 0.000 0.876 304 N CB 0.191 38.736 38.487 0.096 0.000 0.972 304 N HN 0.222 nan 8.380 nan 0.000 0.434 305 L N 0.311 121.571 121.223 0.062 0.000 2.202 305 L HA 0.076 4.416 4.340 -0.000 0.000 0.205 305 L C 1.704 178.576 176.870 0.004 0.000 1.083 305 L CA 0.366 55.226 54.840 0.033 0.000 0.790 305 L CB -0.042 42.005 42.059 -0.021 0.000 0.942 305 L HN 0.072 nan 8.230 nan 0.000 0.452 306 L N 0.105 121.274 121.223 -0.090 0.000 2.645 306 L HA 0.046 4.386 4.340 -0.000 0.000 0.235 306 L C 0.439 177.519 176.870 0.351 0.000 1.150 306 L CA -0.050 54.667 54.840 -0.204 0.000 0.911 306 L CB -0.509 41.272 42.059 -0.464 0.000 1.077 306 L HN 0.101 nan 8.230 nan 0.000 0.438 307 K N 0.702 121.279 120.400 0.293 0.000 2.484 307 K HA -0.015 4.305 4.320 -0.000 0.000 0.280 307 K C 1.263 178.031 176.600 0.279 0.000 1.013 307 K CA 0.196 56.637 56.287 0.257 0.000 1.029 307 K CB 1.103 33.693 32.500 0.149 0.000 0.902 307 K HN 0.012 nan 8.250 nan 0.000 0.481 308 T N 1.626 116.288 114.554 0.180 0.000 2.708 308 T HA -0.178 4.172 4.350 -0.000 0.000 0.266 308 T C 0.570 175.225 174.700 -0.075 0.000 1.037 308 T CA 1.313 63.431 62.100 0.029 0.000 1.146 308 T CB -0.054 68.823 68.868 0.014 0.000 0.865 308 T HN 0.496 nan 8.240 nan 0.000 0.435 309 E N 1.900 122.073 120.200 -0.046 0.000 2.257 309 E HA 0.122 4.472 4.350 -0.000 0.000 0.278 309 E C -1.972 174.545 176.600 -0.138 0.000 1.049 309 E CA -2.404 53.937 56.400 -0.097 0.000 0.876 309 E CB 1.230 30.898 29.700 -0.053 0.000 1.035 309 E HN 0.046 nan 8.360 nan 0.000 0.419 310 P HA -0.162 nan 4.420 nan 0.000 0.215 310 P C 0.921 178.077 177.300 -0.240 0.000 1.157 310 P CA 2.018 64.920 63.100 -0.331 0.000 0.868 310 P CB -0.065 31.223 31.700 -0.688 0.000 0.788 311 T N -2.543 111.851 114.554 -0.267 0.000 2.897 311 T HA -0.207 4.143 4.350 -0.000 0.000 0.271 311 T C 1.768 176.448 174.700 -0.032 0.000 1.084 311 T CA 1.110 63.146 62.100 -0.106 0.000 1.123 311 T CB -1.039 67.806 68.868 -0.038 0.000 0.865 311 T HN 0.246 nan 8.240 nan 0.000 0.496 312 Q N 0.244 120.028 119.800 -0.026 0.000 2.436 312 Q HA 0.130 4.470 4.340 -0.000 0.000 0.209 312 Q C 0.984 177.006 176.000 0.038 0.000 0.965 312 Q CA 0.209 56.021 55.803 0.015 0.000 0.910 312 Q CB 0.086 28.838 28.738 0.023 0.000 0.980 312 Q HN 0.546 nan 8.270 nan 0.000 0.491 313 R N 0.368 120.888 120.500 0.032 0.000 2.679 313 R HA 0.210 4.550 4.340 -0.000 0.000 0.269 313 R C 0.109 176.453 176.300 0.074 0.000 1.076 313 R CA -0.202 55.938 56.100 0.067 0.000 1.160 313 R CB 0.514 30.858 30.300 0.073 0.000 1.054 313 R HN 0.122 nan 8.270 nan 0.000 0.507 314 M N 1.251 120.910 119.600 0.098 0.000 2.243 314 M HA 0.057 4.537 4.480 -0.000 0.000 0.341 314 M C -0.053 176.319 176.300 0.119 0.000 1.130 314 M CA 0.232 55.604 55.300 0.121 0.000 1.162 314 M CB 0.951 33.648 32.600 0.163 0.000 1.497 314 M HN 0.711 nan 8.290 nan 0.000 0.456 315 T N 1.005 115.636 114.554 0.128 0.000 2.918 315 T HA 0.251 4.601 4.350 -0.000 0.000 0.283 315 T C 0.871 175.674 174.700 0.171 0.000 1.001 315 T CA -0.951 61.229 62.100 0.134 0.000 1.041 315 T CB 1.087 70.025 68.868 0.117 0.000 1.028 315 T HN 0.683 nan 8.240 nan 0.000 0.511 316 I N 1.406 122.079 120.570 0.171 0.000 2.423 316 I HA -0.107 4.063 4.170 -0.000 0.000 0.254 316 I C 2.280 178.525 176.117 0.215 0.000 1.151 316 I CA 1.726 63.115 61.300 0.148 0.000 1.421 316 I CB -0.813 37.222 38.000 0.058 0.000 1.079 316 I HN 0.897 nan 8.210 nan 0.000 0.431 317 T N 0.210 114.871 114.554 0.178 0.000 2.857 317 T HA -0.110 4.239 4.350 -0.000 0.000 0.266 317 T C 1.713 176.515 174.700 0.169 0.000 1.048 317 T CA 1.498 63.692 62.100 0.157 0.000 1.139 317 T CB -0.139 68.801 68.868 0.120 0.000 0.874 317 T HN 0.482 nan 8.240 nan 0.000 0.455 318 E N 0.447 120.754 120.200 0.178 0.000 2.028 318 E HA -0.086 4.264 4.350 -0.000 0.000 0.191 318 E C 1.882 178.624 176.600 0.237 0.000 0.988 318 E CA 0.894 57.400 56.400 0.177 0.000 0.799 318 E CB -0.332 29.465 29.700 0.163 0.000 0.755 318 E HN 0.445 nan 8.360 nan 0.000 0.447 319 F N 1.720 121.740 119.950 0.116 0.000 2.045 319 F HA -0.312 4.215 4.527 -0.000 0.000 0.297 319 F C 2.246 178.129 175.800 0.138 0.000 1.114 319 F CA 1.625 59.696 58.000 0.118 0.000 1.207 319 F CB -0.090 38.956 39.000 0.076 0.000 0.964 319 F HN -0.033 nan 8.300 nan 0.000 0.486 320 M N 0.133 119.916 119.600 0.304 0.000 2.446 320 M HA -0.175 4.305 4.480 -0.000 0.000 0.263 320 M C 1.156 177.496 176.300 0.066 0.000 1.066 320 M CA 1.200 56.593 55.300 0.156 0.000 1.087 320 M CB -1.349 31.367 32.600 0.194 0.000 1.406 320 M HN 0.263 nan 8.290 nan 0.000 0.459 321 N N -0.888 117.865 118.700 0.087 0.000 2.236 321 N HA -0.021 4.719 4.740 -0.000 0.000 0.196 321 N C 0.194 175.735 175.510 0.051 0.000 1.114 321 N CA 0.071 53.156 53.050 0.059 0.000 0.859 321 N CB 0.170 38.693 38.487 0.060 0.000 0.982 321 N HN 0.366 nan 8.380 nan 0.000 0.493 322 H N 1.963 121.010 119.070 -0.038 0.000 2.764 322 H HA 0.088 4.644 4.556 -0.000 0.000 0.341 322 H C -1.559 173.758 175.328 -0.018 0.000 1.072 322 H CA -0.959 55.069 56.048 -0.032 0.000 1.444 322 H CB 1.758 31.478 29.762 -0.070 0.000 1.458 322 H HN -0.070 nan 8.280 nan 0.000 0.572 323 P HA -0.136 nan 4.420 nan 0.000 0.218 323 P C 1.373 178.774 177.300 0.170 0.000 1.149 323 P CA 1.060 64.166 63.100 0.010 0.000 0.817 323 P CB -0.126 31.522 31.700 -0.086 0.000 0.785 324 W N -0.160 121.267 121.300 0.210 0.000 2.402 324 W HA -0.093 4.567 4.660 -0.000 0.000 0.286 324 W C 1.618 178.111 176.519 -0.043 0.000 1.221 324 W CA 1.184 58.574 57.345 0.073 0.000 1.257 324 W CB -0.218 29.268 29.460 0.044 0.000 1.120 324 W HN -0.201 nan 8.180 nan 0.000 0.551 325 I N -0.346 120.272 120.570 0.080 0.000 2.628 325 I HA -0.094 4.076 4.170 -0.000 0.000 0.255 325 I C 2.162 178.206 176.117 -0.123 0.000 1.119 325 I CA 1.049 62.257 61.300 -0.155 0.000 1.448 325 I CB -1.219 36.600 38.000 -0.301 0.000 1.133 325 I HN 0.060 nan 8.210 nan 0.000 0.438 326 M N 0.218 119.789 119.600 -0.049 0.000 2.394 326 M HA -0.105 4.375 4.480 -0.000 0.000 0.264 326 M C 0.626 176.893 176.300 -0.056 0.000 1.073 326 M CA 1.583 56.860 55.300 -0.039 0.000 1.111 326 M CB 0.144 32.737 32.600 -0.013 0.000 1.401 326 M HN 0.069 nan 8.290 nan 0.000 0.448 327 Q N -0.659 119.097 119.800 -0.073 0.000 2.318 327 Q HA 0.261 4.601 4.340 -0.000 0.000 0.371 327 Q C 0.909 176.820 176.000 -0.149 0.000 0.896 327 Q CA -0.328 55.424 55.803 -0.085 0.000 1.134 327 Q CB 0.673 29.380 28.738 -0.053 0.000 1.329 327 Q HN 0.298 nan 8.270 nan 0.000 0.413 328 S N -0.214 115.361 115.700 -0.208 0.000 2.368 328 S HA -0.255 4.215 4.470 -0.000 0.000 0.226 328 S C 1.757 176.231 174.600 -0.211 0.000 1.044 328 S CA 2.078 60.100 58.200 -0.298 0.000 1.062 328 S CB -0.214 62.819 63.200 -0.277 0.000 0.931 328 S HN 0.595 nan 8.310 nan 0.000 0.440 329 T N 2.285 116.754 114.554 -0.141 0.000 2.616 329 T HA -0.271 4.079 4.350 -0.000 0.000 0.261 329 T C 1.737 176.379 174.700 -0.096 0.000 1.105 329 T CA 2.084 64.124 62.100 -0.101 0.000 1.159 329 T CB -0.494 68.331 68.868 -0.072 0.000 0.856 329 T HN 0.471 nan 8.240 nan 0.000 0.449 330 K N 2.299 122.644 120.400 -0.091 0.000 2.487 330 K HA 0.079 4.399 4.320 -0.000 0.000 0.192 330 K C 0.573 177.133 176.600 -0.067 0.000 1.027 330 K CA 0.061 56.309 56.287 -0.066 0.000 1.054 330 K CB -0.673 31.800 32.500 -0.045 0.000 0.824 330 K HN 0.457 nan 8.250 nan 0.000 0.510 331 V N 0.972 120.817 119.914 -0.116 0.000 2.567 331 V HA 0.483 4.603 4.120 -0.000 0.000 0.289 331 V C -2.636 173.408 176.094 -0.083 0.000 1.049 331 V CA -2.239 60.000 62.300 -0.101 0.000 0.969 331 V CB 1.115 32.791 31.823 -0.245 0.000 0.995 331 V HN 0.035 nan 8.190 nan 0.000 0.471 332 P HA 0.204 nan 4.420 nan 0.000 0.271 332 P C -0.501 176.763 177.300 -0.061 0.000 1.216 332 P CA -0.068 63.010 63.100 -0.037 0.000 0.776 332 P CB 0.533 32.227 31.700 -0.010 0.000 0.881 333 Q N 0.209 119.968 119.800 -0.069 0.000 2.404 333 Q HA 0.060 4.400 4.340 -0.000 0.000 0.272 333 Q C 0.691 176.644 176.000 -0.078 0.000 0.939 333 Q CA 0.023 55.772 55.803 -0.089 0.000 0.945 333 Q CB -0.712 27.978 28.738 -0.080 0.000 1.195 333 Q HN 0.456 nan 8.270 nan 0.000 0.415 334 T N 0.461 114.978 114.554 -0.062 0.000 2.888 334 T HA 0.183 4.533 4.350 -0.000 0.000 0.301 334 T C -2.373 172.286 174.700 -0.069 0.000 1.001 334 T CA -1.683 60.387 62.100 -0.049 0.000 1.147 334 T CB 0.605 69.458 68.868 -0.026 0.000 0.931 334 T HN 0.012 nan 8.240 nan 0.000 0.541 335 P HA 0.163 nan 4.420 nan 0.000 0.265 335 P C -0.869 176.411 177.300 -0.033 0.000 1.187 335 P CA -0.390 62.675 63.100 -0.058 0.000 0.766 335 P CB 0.318 31.983 31.700 -0.059 0.000 0.820 336 L N 3.160 124.378 121.223 -0.010 0.000 2.330 336 L HA 0.303 4.643 4.340 -0.000 0.000 0.271 336 L C 1.219 178.151 176.870 0.103 0.000 1.013 336 L CA -0.357 54.524 54.840 0.069 0.000 0.816 336 L CB 0.707 42.804 42.059 0.065 0.000 1.287 336 L HN 0.418 nan 8.230 nan 0.000 0.435 337 H N -0.480 118.550 119.070 -0.065 0.000 2.556 337 H HA 0.046 4.602 4.556 -0.000 0.000 0.268 337 H C 1.423 176.726 175.328 -0.043 0.000 0.996 337 H CA 0.726 56.747 56.048 -0.045 0.000 1.157 337 H CB -0.304 29.425 29.762 -0.055 0.000 1.355 337 H HN 0.637 nan 8.280 nan 0.000 0.597 338 T N -0.850 113.755 114.554 0.084 0.000 2.665 338 T HA -0.256 4.094 4.350 -0.000 0.000 0.268 338 T C 2.303 176.962 174.700 -0.068 0.000 1.035 338 T CA 1.877 63.965 62.100 -0.020 0.000 1.151 338 T CB -0.302 68.582 68.868 0.026 0.000 0.862 338 T HN 0.370 nan 8.240 nan 0.000 0.438 339 S N 0.288 115.961 115.700 -0.044 0.000 2.387 339 S HA -0.043 4.427 4.470 -0.000 0.000 0.226 339 S C 2.203 176.777 174.600 -0.043 0.000 1.026 339 S CA 0.758 58.910 58.200 -0.081 0.000 0.972 339 S CB -0.111 63.058 63.200 -0.051 0.000 0.814 339 S HN 0.444 nan 8.310 nan 0.000 0.477 340 R N 0.387 120.877 120.500 -0.016 0.000 2.070 340 R HA -0.052 4.288 4.340 -0.000 0.000 0.232 340 R C 2.243 178.544 176.300 0.002 0.000 1.138 340 R CA 1.708 57.804 56.100 -0.007 0.000 0.936 340 R CB -0.964 29.336 30.300 0.000 0.000 0.839 340 R HN 0.280 nan 8.270 nan 0.000 0.429 341 V N 1.511 121.440 119.914 0.024 0.000 2.282 341 V HA -0.249 3.871 4.120 -0.000 0.000 0.249 341 V C 2.278 178.367 176.094 -0.008 0.000 1.057 341 V CA 1.636 63.957 62.300 0.036 0.000 1.032 341 V CB -0.511 31.365 31.823 0.088 0.000 0.645 341 V HN 0.180 nan 8.190 nan 0.000 0.447 342 L N -0.429 120.763 121.223 -0.051 0.000 2.027 342 L HA -0.102 4.238 4.340 -0.000 0.000 0.206 342 L C 2.439 179.284 176.870 -0.041 0.000 1.074 342 L CA 1.771 56.562 54.840 -0.081 0.000 0.745 342 L CB -0.917 41.058 42.059 -0.140 0.000 0.898 342 L HN 0.219 nan 8.230 nan 0.000 0.433 343 K N -0.234 120.147 120.400 -0.032 0.000 2.063 343 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 343 K C 0.731 177.325 176.600 -0.010 0.000 1.048 343 K CA 1.076 57.353 56.287 -0.017 0.000 0.928 343 K CB -0.034 32.456 32.500 -0.016 0.000 0.713 343 K HN 0.438 nan 8.250 nan 0.000 0.442 344 E N 0.000 120.194 120.200 -0.010 0.000 2.725 344 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 344 E CA 0.000 56.395 56.400 -0.007 0.000 0.976 344 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 344 E HN 0.000 nan 8.360 nan 0.000 0.440