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 3bli_1_A DATA FIRST_RESID 7 DATA SEQUENCE RLEILDVTLR DGEQTRGVSF STSEKLNIAK FLLQKLNVDR VEIASARVSK DATA SEQUENCE GELETVQKIM EWAATEQLTE RIEILGFVDG NKTVDWIKDS GAKVLNLLTK DATA SEQUENCE GSLHHLEKQL GKTPKEFFTD VSFVIEYAIK SGLKINVYLE DWSNGFRNSP DATA SEQUENCE DYVKSLVEHL SKEHIERIFL PDTLGVLSPE ETFQGVDSLI QKYPDIHFEF DATA SEQUENCE HGHNDYDLSV ANSLQAIRAG VKGLHASING LGERAGNTPL EALVTTIHDK DATA SEQUENCE SNSKTNINEI AITEASRLVE VFSGKRISAN RPIVGEDVFT QTAGVXXXXX DATA SEQUENCE XXXNLYANPI LPERFGRKR 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.322 176.300 0.036 0.000 0.893 7 R CA 0.000 56.117 56.100 0.028 0.000 0.921 7 R CB 0.000 30.311 30.300 0.019 0.000 0.687 8 L N 1.929 123.186 121.223 0.056 0.000 2.409 8 L HA 0.505 4.850 4.340 0.008 0.000 0.272 8 L C -0.465 176.458 176.870 0.088 0.000 0.980 8 L CA -0.783 54.098 54.840 0.068 0.000 0.826 8 L CB 2.482 44.586 42.059 0.076 0.000 1.268 8 L HN 0.148 nan 8.230 nan 0.000 0.407 9 E N 3.713 123.981 120.200 0.114 0.000 2.349 9 E HA 0.416 4.771 4.350 0.008 0.000 0.265 9 E C -0.853 175.804 176.600 0.094 0.000 1.064 9 E CA -0.557 55.912 56.400 0.115 0.000 0.886 9 E CB 1.979 31.778 29.700 0.165 0.000 1.036 9 E HN 0.248 nan 8.360 nan 0.000 0.413 10 I N 3.254 123.858 120.570 0.057 0.000 2.418 10 I HA 0.224 4.399 4.170 0.008 0.000 0.287 10 I C -0.486 175.613 176.117 -0.031 0.000 1.008 10 I CA -0.524 60.792 61.300 0.027 0.000 1.104 10 I CB 1.244 39.262 38.000 0.030 0.000 1.264 10 I HN 0.390 nan 8.210 nan 0.000 0.438 11 L N 6.309 127.466 121.223 -0.111 0.000 2.287 11 L HA 0.420 4.765 4.340 0.008 0.000 0.287 11 L C -0.404 176.325 176.870 -0.235 0.000 1.022 11 L CA -0.168 54.517 54.840 -0.259 0.000 0.814 11 L CB 1.431 43.088 42.059 -0.670 0.000 1.217 11 L HN 0.593 nan 8.230 nan 0.000 0.420 12 D N 4.413 124.729 120.400 -0.141 0.000 2.274 12 D HA 0.165 4.810 4.640 0.008 0.000 0.239 12 D C 0.473 176.720 176.300 -0.089 0.000 1.104 12 D CA -0.319 53.623 54.000 -0.096 0.000 0.840 12 D CB 2.002 42.778 40.800 -0.041 0.000 1.100 12 D HN 0.460 nan 8.370 nan 0.000 0.477 13 V N 1.452 121.319 119.914 -0.078 0.000 3.214 13 V HA 0.121 4.245 4.120 0.008 0.000 0.330 13 V C 1.593 177.697 176.094 0.017 0.000 1.403 13 V CA -0.178 62.114 62.300 -0.014 0.000 1.143 13 V CB -0.127 31.716 31.823 0.035 0.000 1.098 13 V HN 0.445 nan 8.190 nan 0.000 0.463 14 T N 2.006 116.556 114.554 -0.005 0.000 2.699 14 T HA -0.132 4.223 4.350 0.008 0.000 0.268 14 T C 1.679 176.399 174.700 0.033 0.000 1.036 14 T CA 2.475 64.584 62.100 0.015 0.000 1.147 14 T CB -0.341 68.513 68.868 -0.023 0.000 0.862 14 T HN 0.531 nan 8.240 nan 0.000 0.446 15 L N -0.215 120.989 121.223 -0.032 0.000 2.395 15 L HA 0.104 4.449 4.340 0.008 0.000 0.218 15 L C 2.666 179.597 176.870 0.102 0.000 1.130 15 L CA 0.743 55.555 54.840 -0.046 0.000 0.826 15 L CB -0.306 41.684 42.059 -0.115 0.000 0.941 15 L HN 0.124 nan 8.230 nan 0.000 0.451 16 R N -0.051 120.508 120.500 0.098 0.000 1.966 16 R HA -0.052 4.293 4.340 0.008 0.000 0.191 16 R C 1.722 178.099 176.300 0.128 0.000 1.542 16 R CA 0.541 56.709 56.100 0.113 0.000 1.210 16 R CB -0.368 29.985 30.300 0.090 0.000 1.039 16 R HN 0.021 nan 8.270 nan 0.000 0.476 17 D N 0.098 120.575 120.400 0.128 0.000 2.149 17 D HA -0.108 4.537 4.640 0.008 0.000 0.198 17 D C 1.567 177.956 176.300 0.147 0.000 0.990 17 D CA 1.599 55.689 54.000 0.150 0.000 0.839 17 D CB -0.298 40.617 40.800 0.191 0.000 0.948 17 D HN 0.539 nan 8.370 nan 0.000 0.460 18 G N 0.262 109.149 108.800 0.146 0.000 2.443 18 G HA2 -0.244 3.720 3.960 0.008 0.000 0.219 18 G HA3 -0.244 3.720 3.960 0.008 0.000 0.219 18 G C 1.534 176.560 174.900 0.210 0.000 1.131 18 G CA 0.796 45.998 45.100 0.170 0.000 0.775 18 G HN 0.381 nan 8.290 nan 0.000 0.547 19 E N 0.140 120.482 120.200 0.237 0.000 2.208 19 E HA -0.067 4.288 4.350 0.008 0.000 0.193 19 E C 2.327 178.980 176.600 0.089 0.000 0.988 19 E CA 0.624 57.145 56.400 0.202 0.000 0.828 19 E CB -0.154 29.701 29.700 0.258 0.000 0.763 19 E HN 0.500 nan 8.360 nan 0.000 0.478 20 Q N 0.266 120.122 119.800 0.095 0.000 2.291 20 Q HA -0.049 4.295 4.340 0.008 0.000 0.206 20 Q C 0.089 176.114 176.000 0.042 0.000 0.976 20 Q CA 1.071 56.913 55.803 0.065 0.000 0.875 20 Q CB -0.031 28.753 28.738 0.076 0.000 0.927 20 Q HN 0.205 nan 8.270 nan 0.000 0.450 21 T N 1.254 115.836 114.554 0.046 0.000 2.939 21 T HA -0.087 4.268 4.350 0.008 0.000 0.319 21 T C 0.235 174.933 174.700 -0.003 0.000 1.082 21 T CA -0.102 62.014 62.100 0.026 0.000 1.133 21 T CB 0.476 69.360 68.868 0.027 0.000 1.019 21 T HN 0.244 nan 8.240 nan 0.000 0.548 22 R N 1.139 121.636 120.500 -0.005 0.000 2.537 22 R HA 0.269 4.614 4.340 0.008 0.000 0.280 22 R C 1.398 177.679 176.300 -0.031 0.000 1.058 22 R CA 1.012 57.102 56.100 -0.016 0.000 1.057 22 R CB -0.309 29.984 30.300 -0.012 0.000 0.973 22 R HN 1.020 nan 8.270 nan 0.000 0.438 23 G N 2.340 111.116 108.800 -0.040 0.000 2.168 23 G HA2 -0.259 3.706 3.960 0.008 0.000 0.263 23 G HA3 -0.259 3.706 3.960 0.008 0.000 0.263 23 G C -0.250 174.595 174.900 -0.092 0.000 0.977 23 G CA 0.342 45.410 45.100 -0.054 0.000 0.659 23 G HN 0.499 nan 8.290 nan 0.000 0.533 24 V N 0.212 120.056 119.914 -0.116 0.000 2.459 24 V HA 0.822 4.947 4.120 0.008 0.000 0.295 24 V C 0.141 176.078 176.094 -0.262 0.000 1.029 24 V CA 0.124 62.287 62.300 -0.228 0.000 0.874 24 V CB 1.922 33.611 31.823 -0.225 0.000 0.985 24 V HN 0.741 nan 8.190 nan 0.000 0.438 25 S N 4.768 120.234 115.700 -0.390 0.000 2.652 25 S HA 0.628 5.102 4.470 0.008 0.000 0.273 25 S C -1.214 173.189 174.600 -0.328 0.000 1.172 25 S CA -0.477 57.561 58.200 -0.269 0.000 1.009 25 S CB 0.469 63.601 63.200 -0.113 0.000 1.094 25 S HN 0.377 nan 8.310 nan 0.000 0.471 26 F N 3.404 123.354 119.950 0.001 0.000 2.394 26 F HA 0.484 5.016 4.527 0.008 0.000 0.340 26 F C 1.354 177.123 175.800 -0.052 0.000 1.105 26 F CA -0.400 57.580 58.000 -0.033 0.000 1.124 26 F CB 1.513 40.495 39.000 -0.031 0.000 1.145 26 F HN 0.605 nan 8.300 nan 0.000 0.505 27 S N 0.528 116.281 115.700 0.088 0.000 2.645 27 S HA 0.156 4.631 4.470 0.008 0.000 0.266 27 S C 1.000 175.597 174.600 -0.005 0.000 1.258 27 S CA -0.461 57.745 58.200 0.011 0.000 0.990 27 S CB 1.158 64.329 63.200 -0.047 0.000 0.967 27 S HN 0.666 nan 8.310 nan 0.000 0.556 28 T N 1.935 116.481 114.554 -0.014 0.000 2.759 28 T HA -0.099 4.255 4.350 0.008 0.000 0.269 28 T C 2.033 176.687 174.700 -0.077 0.000 1.042 28 T CA 1.902 63.987 62.100 -0.023 0.000 1.140 28 T CB -0.702 68.159 68.868 -0.012 0.000 0.864 28 T HN 0.648 nan 8.240 nan 0.000 0.455 29 S N 1.407 117.043 115.700 -0.107 0.000 2.368 29 S HA -0.110 4.365 4.470 0.008 0.000 0.225 29 S C 2.112 176.553 174.600 -0.265 0.000 1.030 29 S CA 1.047 59.152 58.200 -0.158 0.000 0.999 29 S CB -0.258 62.855 63.200 -0.146 0.000 0.844 29 S HN 0.639 nan 8.310 nan 0.000 0.459 30 E N 1.256 121.237 120.200 -0.363 0.000 2.072 30 E HA -0.091 4.263 4.350 0.008 0.000 0.191 30 E C 2.115 178.515 176.600 -0.334 0.000 0.985 30 E CA 0.764 56.799 56.400 -0.608 0.000 0.801 30 E CB -0.109 29.254 29.700 -0.561 0.000 0.750 30 E HN 0.388 nan 8.360 nan 0.000 0.452 31 K N 0.803 121.080 120.400 -0.205 0.000 2.097 31 K HA -0.100 4.225 4.320 0.008 0.000 0.206 31 K C 2.294 178.788 176.600 -0.176 0.000 1.049 31 K CA 0.682 56.852 56.287 -0.195 0.000 0.933 31 K CB -0.161 32.290 32.500 -0.083 0.000 0.717 31 K HN 0.165 nan 8.250 nan 0.000 0.442 32 L N 1.208 122.326 121.223 -0.175 0.000 2.027 32 L HA -0.231 4.114 4.340 0.008 0.000 0.206 32 L C 2.232 178.929 176.870 -0.288 0.000 1.074 32 L CA 1.438 56.138 54.840 -0.233 0.000 0.745 32 L CB -0.338 41.593 42.059 -0.214 0.000 0.898 32 L HN 0.236 nan 8.230 nan 0.000 0.433 33 N N 0.236 118.812 118.700 -0.205 0.000 2.069 33 N HA -0.241 4.504 4.740 0.008 0.000 0.191 33 N C 1.762 177.254 175.510 -0.030 0.000 1.031 33 N CA 1.854 54.843 53.050 -0.103 0.000 0.852 33 N CB -0.205 38.284 38.487 0.003 0.000 1.018 33 N HN 0.319 nan 8.380 nan 0.000 0.423 34 I N 0.138 120.682 120.570 -0.045 0.000 2.252 34 I HA -0.185 3.990 4.170 0.008 0.000 0.245 34 I C 2.406 178.515 176.117 -0.013 0.000 1.102 34 I CA 0.938 62.229 61.300 -0.015 0.000 1.385 34 I CB -0.478 37.440 38.000 -0.137 0.000 1.064 34 I HN 0.261 nan 8.210 nan 0.000 0.414 35 A N 1.144 123.908 122.820 -0.095 0.000 1.883 35 A HA -0.237 4.087 4.320 0.008 0.000 0.217 35 A C 2.341 179.887 177.584 -0.063 0.000 1.186 35 A CA 1.753 53.753 52.037 -0.061 0.000 0.624 35 A CB -0.502 18.455 19.000 -0.071 0.000 0.822 35 A HN 0.314 nan 8.150 nan 0.000 0.444 36 K N -1.711 118.515 120.400 -0.291 0.000 2.032 36 K HA -0.150 4.174 4.320 0.008 0.000 0.209 36 K C 1.838 178.440 176.600 0.002 0.000 1.048 36 K CA 1.664 57.771 56.287 -0.301 0.000 0.927 36 K CB -0.376 31.815 32.500 -0.515 0.000 0.712 36 K HN 0.486 nan 8.250 nan 0.000 0.441 37 F N 1.854 121.763 119.950 -0.069 0.000 2.102 37 F HA -0.180 4.352 4.527 0.008 0.000 0.298 37 F C 1.934 177.743 175.800 0.015 0.000 1.105 37 F CA 1.342 59.335 58.000 -0.012 0.000 1.239 37 F CB -0.151 38.842 39.000 -0.013 0.000 0.991 37 F HN -0.101 nan 8.300 nan 0.000 0.474 38 L N -0.428 120.912 121.223 0.195 0.000 2.046 38 L HA -0.256 4.089 4.340 0.008 0.000 0.208 38 L C 2.396 179.289 176.870 0.039 0.000 1.077 38 L CA 1.223 56.135 54.840 0.120 0.000 0.747 38 L CB -0.769 41.353 42.059 0.104 0.000 0.896 38 L HN 0.224 nan 8.230 nan 0.000 0.432 39 L N -1.192 120.071 121.223 0.066 0.000 2.068 39 L HA -0.150 4.194 4.340 0.008 0.000 0.204 39 L C 2.660 179.553 176.870 0.038 0.000 1.076 39 L CA 1.203 56.091 54.840 0.080 0.000 0.753 39 L CB -0.383 41.787 42.059 0.185 0.000 0.910 39 L HN 0.314 nan 8.230 nan 0.000 0.439 40 Q N -0.461 119.355 119.800 0.027 0.000 2.134 40 Q HA -0.106 4.239 4.340 0.008 0.000 0.195 40 Q C 2.070 177.977 176.000 -0.154 0.000 0.958 40 Q CA 0.917 56.707 55.803 -0.022 0.000 0.840 40 Q CB 0.206 28.973 28.738 0.049 0.000 0.918 40 Q HN 0.222 nan 8.270 nan 0.000 0.467 41 K N 0.842 121.020 120.400 -0.371 0.000 2.063 41 K HA 0.078 4.403 4.320 0.008 0.000 0.204 41 K C 1.832 178.207 176.600 -0.375 0.000 1.039 41 K CA 0.479 56.428 56.287 -0.562 0.000 0.957 41 K CB -0.314 31.339 32.500 -1.411 0.000 0.764 41 K HN 0.009 nan 8.250 nan 0.000 0.447 42 L N 0.722 121.741 121.223 -0.339 0.000 2.201 42 L HA -0.085 4.259 4.340 0.008 0.000 0.212 42 L C -0.184 176.676 176.870 -0.017 0.000 1.105 42 L CA 0.985 55.791 54.840 -0.057 0.000 0.775 42 L CB -0.286 41.825 42.059 0.087 0.000 0.913 42 L HN 0.520 nan 8.230 nan 0.000 0.440 43 N N -0.008 118.668 118.700 -0.040 0.000 2.780 43 N HA -0.168 4.577 4.740 0.008 0.000 0.247 43 N C -0.411 175.112 175.510 0.021 0.000 1.076 43 N CA 0.770 53.816 53.050 -0.007 0.000 0.688 43 N CB -1.431 37.053 38.487 -0.004 0.000 0.957 43 N HN 0.231 nan 8.380 nan 0.000 0.551 44 V N -2.330 117.599 119.914 0.026 0.000 2.649 44 V HA 0.357 4.482 4.120 0.008 0.000 0.292 44 V C 1.524 177.631 176.094 0.021 0.000 1.055 44 V CA -0.095 62.221 62.300 0.028 0.000 1.023 44 V CB 1.485 33.322 31.823 0.022 0.000 0.992 44 V HN 0.184 nan 8.190 nan 0.000 0.480 45 D N 3.261 123.673 120.400 0.020 0.000 2.116 45 D HA -0.117 4.527 4.640 0.008 0.000 0.193 45 D C 0.752 177.056 176.300 0.006 0.000 0.998 45 D CA 1.974 55.983 54.000 0.015 0.000 0.836 45 D CB 0.238 41.052 40.800 0.024 0.000 0.951 45 D HN 0.678 nan 8.370 nan 0.000 0.449 46 R N -1.172 119.324 120.500 -0.007 0.000 2.817 46 R HA 0.537 4.882 4.340 0.008 0.000 0.268 46 R C -1.020 175.268 176.300 -0.020 0.000 1.027 46 R CA -0.815 55.278 56.100 -0.011 0.000 0.928 46 R CB 2.752 33.038 30.300 -0.023 0.000 1.228 46 R HN -0.083 nan 8.270 nan 0.000 0.469 47 V N -2.361 117.552 119.914 -0.002 0.000 2.760 47 V HA 0.568 4.692 4.120 0.008 0.000 0.309 47 V C -0.825 175.273 176.094 0.006 0.000 1.077 47 V CA -0.725 61.572 62.300 -0.005 0.000 0.910 47 V CB 1.969 33.806 31.823 0.022 0.000 1.008 47 V HN 0.813 nan 8.190 nan 0.000 0.424 48 E N 3.355 123.554 120.200 -0.002 0.000 2.028 48 E HA 0.429 4.783 4.350 0.008 0.000 0.266 48 E C 0.784 177.410 176.600 0.043 0.000 0.962 48 E CA -0.334 56.087 56.400 0.035 0.000 0.784 48 E CB 1.303 31.035 29.700 0.052 0.000 1.114 48 E HN 0.899 nan 8.360 nan 0.000 0.414 49 I N 0.902 121.506 120.570 0.056 0.000 3.419 49 I HA 0.446 4.621 4.170 0.008 0.000 0.286 49 I C 0.479 176.647 176.117 0.085 0.000 1.268 49 I CA -0.085 61.249 61.300 0.057 0.000 1.414 49 I CB 0.403 38.441 38.000 0.062 0.000 1.074 49 I HN 0.283 nan 8.210 nan 0.000 0.457 50 A N 0.121 122.996 122.820 0.091 0.000 2.515 50 A HA 0.713 5.038 4.320 0.008 0.000 0.292 50 A C -1.048 176.545 177.584 0.014 0.000 1.065 50 A CA -0.501 51.589 52.037 0.087 0.000 0.641 50 A CB 0.910 20.004 19.000 0.156 0.000 1.306 50 A HN 0.072 nan 8.150 nan 0.000 0.441 51 S N 0.191 115.865 115.700 -0.042 0.000 2.454 51 S HA 0.692 5.167 4.470 0.008 0.000 0.306 51 S C 0.310 174.677 174.600 -0.388 0.000 1.100 51 S CA 0.112 58.232 58.200 -0.133 0.000 1.087 51 S CB 1.477 64.701 63.200 0.040 0.000 1.019 51 S HN 1.670 nan 8.310 nan 0.000 0.480 52 A N 2.670 125.152 122.820 -0.564 0.000 2.425 52 A HA 0.526 4.851 4.320 0.008 0.000 0.242 52 A C 0.886 177.920 177.584 -0.916 0.000 1.077 52 A CA -0.142 51.144 52.037 -1.251 0.000 0.781 52 A CB -0.153 18.482 19.000 -0.608 0.000 1.020 52 A HN 1.044 nan 8.150 nan 0.000 0.494 53 R N -0.682 118.836 120.500 -1.636 0.000 3.994 53 R HA -0.247 4.098 4.340 0.008 0.000 0.403 53 R C 1.036 177.189 176.300 -0.246 0.000 1.126 53 R CA 0.954 56.699 56.100 -0.592 0.000 1.143 53 R CB -2.850 27.324 30.300 -0.209 0.000 1.695 53 R HN 1.007 nan 8.270 nan 0.000 0.555 54 V N -1.781 117.976 119.914 -0.262 0.000 2.295 54 V HA -0.097 4.027 4.120 0.008 0.000 0.246 54 V C 1.052 177.170 176.094 0.039 0.000 1.049 54 V CA 1.638 63.901 62.300 -0.062 0.000 1.024 54 V CB -0.445 31.366 31.823 -0.020 0.000 0.648 54 V HN 0.645 nan 8.190 nan 0.000 0.447 55 S N -2.274 113.517 115.700 0.152 0.000 2.701 55 S HA 0.328 4.802 4.470 0.008 0.000 0.267 55 S C -1.148 173.624 174.600 0.287 0.000 1.034 55 S CA -1.116 57.198 58.200 0.190 0.000 0.867 55 S CB 0.977 64.248 63.200 0.118 0.000 1.123 55 S HN 0.457 nan 8.310 nan 0.000 0.470 56 K N 0.192 120.709 120.400 0.195 0.000 2.154 56 K HA 0.589 4.914 4.320 0.008 0.000 0.264 56 K C 1.285 177.957 176.600 0.121 0.000 1.008 56 K CA 0.262 56.639 56.287 0.151 0.000 0.937 56 K CB 0.634 33.188 32.500 0.091 0.000 1.002 56 K HN 1.428 nan 8.250 nan 0.000 0.469 57 G N 1.546 110.400 108.800 0.090 0.000 2.659 57 G HA2 -0.351 3.614 3.960 0.008 0.000 0.212 57 G HA3 -0.351 3.614 3.960 0.008 0.000 0.212 57 G C 1.091 176.054 174.900 0.105 0.000 1.226 57 G CA 0.466 45.611 45.100 0.075 0.000 0.739 57 G HN 0.648 nan 8.290 nan 0.000 0.528 58 E N 0.745 121.050 120.200 0.174 0.000 2.208 58 E HA 0.187 4.542 4.350 0.008 0.000 0.193 58 E C 2.399 179.179 176.600 0.301 0.000 0.988 58 E CA 1.407 57.951 56.400 0.241 0.000 0.828 58 E CB -0.207 29.667 29.700 0.290 0.000 0.763 58 E HN 0.571 nan 8.360 nan 0.000 0.478 59 L N 0.252 121.619 121.223 0.239 0.000 2.044 59 L HA -0.123 4.222 4.340 0.008 0.000 0.205 59 L C 1.900 178.695 176.870 -0.124 0.000 1.075 59 L CA 1.558 56.325 54.840 -0.121 0.000 0.747 59 L CB -0.239 41.642 42.059 -0.296 0.000 0.903 59 L HN 0.225 nan 8.230 nan 0.000 0.435 60 E N -0.668 119.509 120.200 -0.037 0.000 2.058 60 E HA -0.218 4.136 4.350 0.008 0.000 0.194 60 E C 1.882 178.479 176.600 -0.005 0.000 0.997 60 E CA 1.888 58.269 56.400 -0.031 0.000 0.801 60 E CB -0.292 29.406 29.700 -0.004 0.000 0.746 60 E HN 0.476 nan 8.360 nan 0.000 0.450 61 T N 1.244 115.818 114.554 0.033 0.000 2.665 61 T HA -0.160 4.194 4.350 0.008 0.000 0.268 61 T C 2.145 176.876 174.700 0.051 0.000 1.035 61 T CA 1.449 63.577 62.100 0.046 0.000 1.151 61 T CB -0.314 68.599 68.868 0.074 0.000 0.862 61 T HN -0.011 nan 8.240 nan 0.000 0.438 62 V N 1.549 121.503 119.914 0.066 0.000 2.515 62 V HA -0.195 3.930 4.120 0.008 0.000 0.250 62 V C 2.579 178.687 176.094 0.022 0.000 1.058 62 V CA 1.540 63.882 62.300 0.070 0.000 1.064 62 V CB -0.735 31.152 31.823 0.107 0.000 0.675 62 V HN 0.537 nan 8.190 nan 0.000 0.461 63 Q N -0.008 119.776 119.800 -0.028 0.000 2.079 63 Q HA -0.203 4.141 4.340 0.008 0.000 0.200 63 Q C 2.339 178.348 176.000 0.014 0.000 0.974 63 Q CA 1.421 57.203 55.803 -0.034 0.000 0.840 63 Q CB -0.202 28.495 28.738 -0.069 0.000 0.898 63 Q HN 0.634 nan 8.270 nan 0.000 0.430 64 K N 0.580 120.997 120.400 0.029 0.000 2.025 64 K HA -0.091 4.234 4.320 0.008 0.000 0.207 64 K C 2.046 178.720 176.600 0.122 0.000 1.049 64 K CA 1.107 57.428 56.287 0.057 0.000 0.933 64 K CB -0.122 32.399 32.500 0.035 0.000 0.714 64 K HN 0.187 nan 8.250 nan 0.000 0.438 65 I N 0.844 121.489 120.570 0.125 0.000 2.361 65 I HA -0.248 3.926 4.170 0.008 0.000 0.251 65 I C 2.221 178.502 176.117 0.272 0.000 1.133 65 I CA 0.860 62.299 61.300 0.231 0.000 1.413 65 I CB -0.202 37.900 38.000 0.170 0.000 1.073 65 I HN 0.185 nan 8.210 nan 0.000 0.424 66 M N 0.003 119.683 119.600 0.134 0.000 2.254 66 M HA -0.111 4.373 4.480 0.008 0.000 0.265 66 M C 2.072 178.396 176.300 0.039 0.000 1.066 66 M CA 1.463 56.802 55.300 0.066 0.000 1.123 66 M CB -1.081 31.531 32.600 0.020 0.000 1.388 66 M HN 0.214 nan 8.290 nan 0.000 0.425 67 E N -0.932 119.308 120.200 0.067 0.000 2.051 67 E HA -0.252 4.102 4.350 0.008 0.000 0.192 67 E C 1.818 178.457 176.600 0.066 0.000 0.991 67 E CA 1.559 57.989 56.400 0.050 0.000 0.799 67 E CB -0.268 29.469 29.700 0.062 0.000 0.748 67 E HN 0.622 nan 8.360 nan 0.000 0.449 68 W N 1.410 122.702 121.300 -0.014 0.000 2.380 68 W HA -0.143 4.521 4.660 0.007 0.000 0.317 68 W C 2.337 178.849 176.519 -0.011 0.000 1.196 68 W CA 1.955 59.294 57.345 -0.010 0.000 1.307 68 W CB -0.634 28.823 29.460 -0.006 0.000 1.157 68 W HN 0.009 nan 8.180 nan 0.000 0.483 69 A N 1.055 123.626 122.820 -0.414 0.000 1.986 69 A HA -0.143 4.181 4.320 0.008 0.000 0.220 69 A C 2.117 179.397 177.584 -0.507 0.000 1.171 69 A CA 2.906 54.493 52.037 -0.750 0.000 0.640 69 A CB -1.549 17.318 19.000 -0.223 0.000 0.811 69 A HN 0.546 nan 8.150 nan 0.000 0.451 70 A N -1.456 121.191 122.820 -0.290 0.000 1.873 70 A HA -0.061 4.264 4.320 0.008 0.000 0.215 70 A C 2.261 179.706 177.584 -0.232 0.000 1.186 70 A CA 2.135 54.051 52.037 -0.202 0.000 0.616 70 A CB -1.300 17.630 19.000 -0.118 0.000 0.823 70 A HN 0.400 nan 8.150 nan 0.000 0.442 71 T N -0.688 113.712 114.554 -0.257 0.000 2.822 71 T HA -0.139 4.216 4.350 0.008 0.000 0.270 71 T C 1.541 176.078 174.700 -0.271 0.000 1.064 71 T CA 1.942 63.911 62.100 -0.218 0.000 1.131 71 T CB -0.129 68.635 68.868 -0.173 0.000 0.858 71 T HN 0.550 nan 8.240 nan 0.000 0.483 72 E N 0.025 119.958 120.200 -0.445 0.000 2.501 72 E HA 0.179 4.534 4.350 0.008 0.000 0.200 72 E C 0.041 176.469 176.600 -0.286 0.000 1.016 72 E CA -0.047 56.121 56.400 -0.387 0.000 0.921 72 E CB 0.083 29.426 29.700 -0.595 0.000 1.034 72 E HN 0.138 nan 8.360 nan 0.000 0.468 73 Q N -0.956 118.697 119.800 -0.245 0.000 2.478 73 Q HA -0.189 4.155 4.340 0.008 0.000 0.286 73 Q C -0.187 175.709 176.000 -0.174 0.000 1.299 73 Q CA 0.513 56.213 55.803 -0.172 0.000 0.826 73 Q CB -1.585 27.080 28.738 -0.122 0.000 1.199 73 Q HN 0.238 nan 8.270 nan 0.000 0.451 74 L N -1.534 119.548 121.223 -0.234 0.000 2.966 74 L HA 0.161 4.506 4.340 0.008 0.000 0.262 74 L C 1.922 178.711 176.870 -0.136 0.000 1.165 74 L CA 1.231 55.959 54.840 -0.187 0.000 0.978 74 L CB -0.008 41.902 42.059 -0.250 0.000 1.337 74 L HN 0.480 nan 8.230 nan 0.000 0.563 75 T N -2.841 111.630 114.554 -0.138 0.000 2.721 75 T HA -0.248 4.106 4.350 0.008 0.000 0.268 75 T C 1.403 176.072 174.700 -0.052 0.000 1.038 75 T CA 1.552 63.601 62.100 -0.085 0.000 1.145 75 T CB -0.225 68.593 68.868 -0.082 0.000 0.858 75 T HN 0.301 nan 8.240 nan 0.000 0.459 76 E N 0.966 121.132 120.200 -0.057 0.000 2.516 76 E HA 0.020 4.375 4.350 0.008 0.000 0.199 76 E C 1.980 178.561 176.600 -0.032 0.000 1.069 76 E CA 0.299 56.672 56.400 -0.045 0.000 0.876 76 E CB -0.080 29.590 29.700 -0.050 0.000 0.843 76 E HN 0.632 nan 8.360 nan 0.000 0.530 77 R N 0.119 120.604 120.500 -0.025 0.000 2.362 77 R HA 0.280 4.625 4.340 0.008 0.000 0.227 77 R C 0.592 176.902 176.300 0.016 0.000 0.905 77 R CA 0.022 56.118 56.100 -0.007 0.000 1.067 77 R CB 0.692 30.990 30.300 -0.002 0.000 1.078 77 R HN 0.032 nan 8.270 nan 0.000 0.516 78 I N 1.353 121.936 120.570 0.021 0.000 2.377 78 I HA 0.216 4.391 4.170 0.008 0.000 0.293 78 I C -0.213 175.926 176.117 0.038 0.000 0.987 78 I CA -0.468 60.859 61.300 0.045 0.000 1.185 78 I CB 1.759 39.800 38.000 0.069 0.000 1.341 78 I HN -0.054 nan 8.210 nan 0.000 0.455 79 E N 6.150 126.378 120.200 0.047 0.000 2.288 79 E HA 0.576 4.931 4.350 0.008 0.000 0.268 79 E C -1.263 175.381 176.600 0.073 0.000 0.885 79 E CA -0.854 55.578 56.400 0.053 0.000 0.767 79 E CB 3.082 32.816 29.700 0.057 0.000 1.220 79 E HN 0.295 nan 8.360 nan 0.000 0.427 80 I N 2.553 123.164 120.570 0.068 0.000 2.433 80 I HA 0.230 4.405 4.170 0.008 0.000 0.292 80 I C -0.324 175.791 176.117 -0.003 0.000 1.001 80 I CA -0.905 60.431 61.300 0.060 0.000 1.119 80 I CB 1.261 39.328 38.000 0.112 0.000 1.289 80 I HN 0.480 nan 8.210 nan 0.000 0.438 81 L N 6.068 127.258 121.223 -0.055 0.000 2.361 81 L HA 0.603 4.947 4.340 0.008 0.000 0.278 81 L C 0.388 176.967 176.870 -0.486 0.000 1.113 81 L CA 0.671 55.406 54.840 -0.177 0.000 0.849 81 L CB 0.538 42.489 42.059 -0.180 0.000 1.155 81 L HN 0.757 nan 8.230 nan 0.000 0.452 82 G N 3.435 111.906 108.800 -0.549 0.000 2.788 82 G HA2 0.692 4.656 3.960 0.008 0.000 0.293 82 G HA3 0.692 4.656 3.960 0.008 0.000 0.293 82 G C -1.474 172.865 174.900 -0.935 0.000 1.305 82 G CA -0.592 44.081 45.100 -0.712 0.000 1.005 82 G HN 0.443 nan 8.290 nan 0.000 0.496 83 F N -1.671 118.277 119.950 -0.002 0.000 2.640 83 F HA 0.474 5.006 4.527 0.009 0.000 0.324 83 F C 0.151 175.971 175.800 0.033 0.000 1.077 83 F CA -1.097 56.920 58.000 0.028 0.000 0.965 83 F CB 2.081 41.092 39.000 0.018 0.000 1.351 83 F HN 0.180 nan 8.300 nan 0.000 0.487 84 V N 1.376 121.450 119.914 0.267 0.000 2.153 84 V HA 0.115 4.239 4.120 0.008 0.000 0.250 84 V C -0.597 175.598 176.094 0.168 0.000 1.334 84 V CA -0.143 62.249 62.300 0.153 0.000 1.249 84 V CB -1.156 30.736 31.823 0.115 0.000 1.371 84 V HN 0.758 nan 8.190 nan 0.000 0.498 85 D N 0.819 121.312 120.400 0.156 0.000 2.538 85 D HA 0.421 5.066 4.640 0.008 0.000 0.231 85 D C 1.188 177.576 176.300 0.147 0.000 1.229 85 D CA 0.371 54.458 54.000 0.144 0.000 0.828 85 D CB 0.827 41.709 40.800 0.135 0.000 1.035 85 D HN 0.475 nan 8.370 nan 0.000 0.495 86 G N 2.332 111.219 108.800 0.146 0.000 3.127 86 G HA2 -0.373 3.592 3.960 0.008 0.000 0.280 86 G HA3 -0.373 3.592 3.960 0.008 0.000 0.280 86 G C 0.781 175.673 174.900 -0.013 0.000 1.491 86 G CA 0.324 45.552 45.100 0.213 0.000 1.029 86 G HN 0.489 nan 8.290 nan 0.000 0.582 87 N N 1.260 120.039 118.700 0.131 0.000 2.273 87 N HA 0.116 4.861 4.740 0.008 0.000 0.192 87 N C 1.666 177.323 175.510 0.245 0.000 1.132 87 N CA 1.002 54.189 53.050 0.229 0.000 0.887 87 N CB 0.074 38.667 38.487 0.178 0.000 1.048 87 N HN 0.654 nan 8.380 nan 0.000 0.490 88 K N 0.603 121.112 120.400 0.182 0.000 2.032 88 K HA -0.042 4.282 4.320 0.008 0.000 0.209 88 K C 1.683 178.406 176.600 0.205 0.000 1.048 88 K CA 1.985 58.381 56.287 0.183 0.000 0.927 88 K CB -0.227 32.361 32.500 0.146 0.000 0.712 88 K HN 0.096 nan 8.250 nan 0.000 0.441 89 T N 1.008 115.665 114.554 0.172 0.000 2.737 89 T HA -0.093 4.262 4.350 0.008 0.000 0.265 89 T C 2.014 176.805 174.700 0.153 0.000 1.038 89 T CA 1.200 63.393 62.100 0.155 0.000 1.144 89 T CB -0.108 68.825 68.868 0.109 0.000 0.866 89 T HN -0.050 nan 8.240 nan 0.000 0.434 90 V N 1.905 121.867 119.914 0.080 0.000 2.407 90 V HA -0.155 3.969 4.120 0.008 0.000 0.248 90 V C 2.293 178.390 176.094 0.006 0.000 1.055 90 V CA 1.645 63.929 62.300 -0.026 0.000 1.049 90 V CB -0.570 31.120 31.823 -0.221 0.000 0.662 90 V HN 0.409 nan 8.190 nan 0.000 0.455 91 D N -1.190 119.273 120.400 0.105 0.000 2.097 91 D HA -0.205 4.439 4.640 0.008 0.000 0.195 91 D C 1.699 178.085 176.300 0.143 0.000 0.989 91 D CA 1.379 55.447 54.000 0.114 0.000 0.827 91 D CB -0.323 40.582 40.800 0.174 0.000 0.966 91 D HN 0.608 nan 8.370 nan 0.000 0.456 92 W N 1.417 122.734 121.300 0.028 0.000 2.335 92 W HA -0.150 4.514 4.660 0.007 0.000 0.311 92 W C 2.118 178.643 176.519 0.011 0.000 1.213 92 W CA 1.331 58.694 57.345 0.032 0.000 1.274 92 W CB -0.253 29.242 29.460 0.058 0.000 1.148 92 W HN -0.107 nan 8.180 nan 0.000 0.498 93 I N 0.398 121.242 120.570 0.458 0.000 2.493 93 I HA -0.262 3.913 4.170 0.008 0.000 0.254 93 I C 2.427 178.574 176.117 0.049 0.000 1.160 93 I CA 1.283 62.760 61.300 0.295 0.000 1.445 93 I CB -0.657 37.471 38.000 0.214 0.000 1.086 93 I HN 0.009 nan 8.210 nan 0.000 0.433 94 K N 0.967 121.371 120.400 0.007 0.000 2.057 94 K HA -0.189 4.136 4.320 0.008 0.000 0.206 94 K C 1.511 178.062 176.600 -0.082 0.000 1.050 94 K CA 1.635 57.891 56.287 -0.053 0.000 0.935 94 K CB 0.087 32.547 32.500 -0.066 0.000 0.715 94 K HN 0.240 nan 8.250 nan 0.000 0.439 95 D N -0.198 120.130 120.400 -0.121 0.000 2.194 95 D HA -0.105 4.540 4.640 0.008 0.000 0.204 95 D C 1.960 178.117 176.300 -0.239 0.000 0.964 95 D CA 1.195 55.092 54.000 -0.172 0.000 0.846 95 D CB -0.120 40.557 40.800 -0.205 0.000 0.962 95 D HN 0.272 nan 8.370 nan 0.000 0.490 96 S N -0.207 115.293 115.700 -0.333 0.000 2.383 96 S HA -0.058 4.417 4.470 0.008 0.000 0.229 96 S C 1.931 176.437 174.600 -0.156 0.000 1.030 96 S CA 1.902 59.891 58.200 -0.351 0.000 1.002 96 S CB -0.183 62.798 63.200 -0.364 0.000 0.829 96 S HN 0.369 nan 8.310 nan 0.000 0.467 97 G N 0.709 109.449 108.800 -0.100 0.000 2.278 97 G HA2 0.027 3.992 3.960 0.008 0.000 0.210 97 G HA3 0.027 3.992 3.960 0.008 0.000 0.210 97 G C 0.302 175.184 174.900 -0.031 0.000 1.000 97 G CA -0.016 45.049 45.100 -0.059 0.000 0.635 97 G HN 1.345 nan 8.290 nan 0.000 0.495 98 A N 0.259 123.075 122.820 -0.008 0.000 2.466 98 A HA 0.595 4.919 4.320 0.008 0.000 0.238 98 A C 1.162 178.744 177.584 -0.004 0.000 1.074 98 A CA 1.035 53.083 52.037 0.018 0.000 0.774 98 A CB 0.340 19.382 19.000 0.070 0.000 1.015 98 A HN 0.183 nan 8.150 nan 0.000 0.498 99 K N 0.389 120.782 120.400 -0.012 0.000 2.402 99 K HA 0.288 4.613 4.320 0.008 0.000 0.204 99 K C -0.790 175.789 176.600 -0.035 0.000 1.056 99 K CA 0.348 56.616 56.287 -0.031 0.000 1.069 99 K CB 0.778 33.253 32.500 -0.041 0.000 0.888 99 K HN 0.438 nan 8.250 nan 0.000 0.546 100 V N 1.993 121.897 119.914 -0.018 0.000 2.638 100 V HA 0.419 4.544 4.120 0.008 0.000 0.306 100 V C -0.697 175.388 176.094 -0.015 0.000 1.052 100 V CA -0.945 61.338 62.300 -0.027 0.000 0.885 100 V CB 2.863 34.672 31.823 -0.023 0.000 0.999 100 V HN 0.045 nan 8.190 nan 0.000 0.424 101 L N 4.106 125.304 121.223 -0.043 0.000 2.333 101 L HA 0.668 5.013 4.340 0.008 0.000 0.280 101 L C -0.981 175.851 176.870 -0.064 0.000 1.004 101 L CA -0.469 54.343 54.840 -0.045 0.000 0.820 101 L CB 1.968 43.987 42.059 -0.067 0.000 1.247 101 L HN 0.632 nan 8.230 nan 0.000 0.416 102 N N 6.002 124.694 118.700 -0.013 0.000 2.527 102 N HA 0.298 5.042 4.740 0.008 0.000 0.236 102 N C -0.451 175.089 175.510 0.050 0.000 0.999 102 N CA -0.257 52.810 53.050 0.027 0.000 0.935 102 N CB 1.715 40.379 38.487 0.295 0.000 1.132 102 N HN 0.578 nan 8.380 nan 0.000 0.511 103 L N 2.415 123.615 121.223 -0.038 0.000 2.410 103 L HA 0.232 4.577 4.340 0.008 0.000 0.273 103 L C -0.028 176.904 176.870 0.104 0.000 1.152 103 L CA -0.208 54.621 54.840 -0.019 0.000 0.855 103 L CB 0.737 42.760 42.059 -0.061 0.000 1.129 103 L HN 0.314 nan 8.230 nan 0.000 0.463 104 L N 5.700 126.967 121.223 0.074 0.000 2.268 104 L HA 0.266 4.610 4.340 0.008 0.000 0.289 104 L C 0.207 177.234 176.870 0.261 0.000 1.064 104 L CA -0.107 54.827 54.840 0.156 0.000 0.824 104 L CB 1.200 43.313 42.059 0.090 0.000 1.202 104 L HN 0.712 nan 8.230 nan 0.000 0.433 105 T N 1.192 115.934 114.554 0.312 0.000 2.942 105 T HA 0.459 4.814 4.350 0.008 0.000 0.289 105 T C -0.191 174.769 174.700 0.434 0.000 1.044 105 T CA -1.103 61.292 62.100 0.492 0.000 1.023 105 T CB 1.991 71.137 68.868 0.463 0.000 1.123 105 T HN 0.210 nan 8.240 nan 0.000 0.512 106 K N 1.510 122.161 120.400 0.419 0.000 2.338 106 K HA 0.322 4.647 4.320 0.008 0.000 0.290 106 K C 1.229 178.062 176.600 0.389 0.000 1.069 106 K CA -0.224 56.195 56.287 0.220 0.000 0.941 106 K CB 0.733 33.158 32.500 -0.125 0.000 1.023 106 K HN 0.944 nan 8.250 nan 0.000 0.477 107 G N 1.183 110.191 108.800 0.346 0.000 2.985 107 G HA2 -0.071 3.894 3.960 0.008 0.000 0.209 107 G HA3 -0.071 3.894 3.960 0.008 0.000 0.209 107 G C 0.182 175.349 174.900 0.446 0.000 1.165 107 G CA -0.039 45.316 45.100 0.425 0.000 0.776 107 G HN 0.531 nan 8.290 nan 0.000 0.541 108 S N -0.846 115.036 115.700 0.304 0.000 2.538 108 S HA 0.448 4.923 4.470 0.008 0.000 0.288 108 S C 0.754 175.289 174.600 -0.109 0.000 1.108 108 S CA -0.720 57.577 58.200 0.163 0.000 0.971 108 S CB 2.075 65.302 63.200 0.046 0.000 1.041 108 S HN -0.049 nan 8.310 nan 0.000 0.483 109 L N 1.940 123.002 121.223 -0.267 0.000 2.191 109 L HA -0.135 4.210 4.340 0.008 0.000 0.212 109 L C 2.649 179.382 176.870 -0.228 0.000 1.103 109 L CA 1.642 56.152 54.840 -0.549 0.000 0.769 109 L CB -0.440 41.438 42.059 -0.301 0.000 0.908 109 L HN 1.020 nan 8.230 nan 0.000 0.438 110 H N -1.207 117.790 119.070 -0.122 0.000 2.357 110 H HA -0.228 4.333 4.556 0.008 0.000 0.301 110 H C 2.010 177.349 175.328 0.019 0.000 1.082 110 H CA 2.121 58.150 56.048 -0.032 0.000 1.342 110 H CB 0.118 29.900 29.762 0.034 0.000 1.389 110 H HN 0.415 nan 8.280 nan 0.000 0.511 111 H N 0.055 119.049 119.070 -0.127 0.000 2.363 111 H HA -0.074 4.488 4.556 0.009 0.000 0.301 111 H C 2.287 177.479 175.328 -0.228 0.000 1.074 111 H CA 1.134 57.087 56.048 -0.158 0.000 1.354 111 H CB -0.276 29.479 29.762 -0.013 0.000 1.397 111 H HN 0.278 nan 8.280 nan 0.000 0.516 112 L N 0.990 122.107 121.223 -0.177 0.000 2.012 112 L HA -0.167 4.178 4.340 0.008 0.000 0.210 112 L C 1.826 178.547 176.870 -0.248 0.000 1.073 112 L CA 1.888 56.539 54.840 -0.316 0.000 0.748 112 L CB -0.392 41.355 42.059 -0.521 0.000 0.891 112 L HN 0.272 nan 8.230 nan 0.000 0.431 113 E N -0.915 119.137 120.200 -0.248 0.000 2.076 113 E HA -0.135 4.220 4.350 0.008 0.000 0.190 113 E C 1.834 178.315 176.600 -0.198 0.000 0.979 113 E CA 0.763 57.044 56.400 -0.199 0.000 0.807 113 E CB 0.025 29.616 29.700 -0.181 0.000 0.761 113 E HN 0.351 nan 8.360 nan 0.000 0.454 114 K N 0.574 120.805 120.400 -0.281 0.000 2.366 114 K HA -0.023 4.301 4.320 0.008 0.000 0.198 114 K C 1.730 178.195 176.600 -0.224 0.000 1.044 114 K CA 0.824 56.941 56.287 -0.284 0.000 0.973 114 K CB 0.123 32.348 32.500 -0.457 0.000 0.767 114 K HN 0.233 nan 8.250 nan 0.000 0.475 115 Q N -0.519 119.156 119.800 -0.208 0.000 2.481 115 Q HA 0.241 4.586 4.340 0.008 0.000 0.219 115 Q C 1.992 177.940 176.000 -0.087 0.000 0.920 115 Q CA 0.191 55.904 55.803 -0.149 0.000 0.915 115 Q CB 0.492 29.140 28.738 -0.151 0.000 1.057 115 Q HN 0.117 nan 8.270 nan 0.000 0.581 116 L N -1.043 120.131 121.223 -0.081 0.000 2.316 116 L HA 0.289 4.634 4.340 0.008 0.000 0.207 116 L C 1.033 177.883 176.870 -0.033 0.000 1.070 116 L CA 0.565 55.389 54.840 -0.025 0.000 0.820 116 L CB -0.003 42.061 42.059 0.009 0.000 0.992 116 L HN 0.371 nan 8.230 nan 0.000 0.466 117 G N 1.885 110.641 108.800 -0.073 0.000 2.298 117 G HA2 -0.255 3.709 3.960 0.008 0.000 0.287 117 G HA3 -0.255 3.709 3.960 0.008 0.000 0.287 117 G C -0.028 174.850 174.900 -0.036 0.000 1.075 117 G CA 0.320 45.382 45.100 -0.064 0.000 0.960 117 G HN 0.343 nan 8.290 nan 0.000 0.502 118 K N -0.830 119.548 120.400 -0.038 0.000 2.346 118 K HA 0.706 5.031 4.320 0.008 0.000 0.238 118 K C 0.074 176.656 176.600 -0.030 0.000 1.039 118 K CA -0.735 55.554 56.287 0.004 0.000 0.861 118 K CB 1.362 33.920 32.500 0.097 0.000 1.278 118 K HN 0.092 nan 8.250 nan 0.000 0.460 119 T N 1.965 116.514 114.554 -0.009 0.000 2.907 119 T HA 0.161 4.516 4.350 0.008 0.000 0.284 119 T C -2.036 172.612 174.700 -0.086 0.000 1.004 119 T CA -1.635 60.434 62.100 -0.051 0.000 1.063 119 T CB 1.529 70.367 68.868 -0.049 0.000 0.992 119 T HN 0.250 nan 8.240 nan 0.000 0.483 120 P HA -0.095 nan 4.420 nan 0.000 0.217 120 P C 1.356 178.113 177.300 -0.905 0.000 1.148 120 P CA 1.170 63.991 63.100 -0.465 0.000 0.828 120 P CB 0.232 31.761 31.700 -0.285 0.000 0.783 121 K N -0.297 119.849 120.400 -0.424 0.000 2.001 121 K HA -0.135 4.190 4.320 0.008 0.000 0.208 121 K C 2.059 178.598 176.600 -0.102 0.000 1.048 121 K CA 1.377 57.506 56.287 -0.263 0.000 0.932 121 K CB -0.336 32.094 32.500 -0.117 0.000 0.715 121 K HN 0.252 nan 8.250 nan 0.000 0.437 122 E N 0.364 120.545 120.200 -0.032 0.000 2.023 122 E HA -0.233 4.122 4.350 0.008 0.000 0.196 122 E C 1.930 178.614 176.600 0.140 0.000 1.003 122 E CA 1.436 57.867 56.400 0.052 0.000 0.809 122 E CB -0.331 29.407 29.700 0.062 0.000 0.755 122 E HN 0.236 nan 8.360 nan 0.000 0.449 123 F N 0.979 120.953 119.950 0.040 0.000 2.161 123 F HA -0.201 4.330 4.527 0.007 0.000 0.300 123 F C 1.946 177.970 175.800 0.373 0.000 1.089 123 F CA 1.447 59.557 58.000 0.184 0.000 1.282 123 F CB -0.155 38.972 39.000 0.211 0.000 1.010 123 F HN -0.038 nan 8.300 nan 0.000 0.485 124 F N -0.567 119.454 119.950 0.118 0.000 2.234 124 F HA -0.220 4.312 4.527 0.009 0.000 0.299 124 F C 2.325 178.150 175.800 0.043 0.000 1.087 124 F CA 0.937 58.944 58.000 0.012 0.000 1.340 124 F CB -0.736 38.092 39.000 -0.286 0.000 1.031 124 F HN -0.066 nan 8.300 nan 0.000 0.500 125 T N -0.875 113.798 114.554 0.199 0.000 2.812 125 T HA -0.153 4.201 4.350 0.008 0.000 0.264 125 T C 1.358 176.141 174.700 0.138 0.000 1.042 125 T CA 1.235 63.422 62.100 0.146 0.000 1.140 125 T CB -0.300 68.617 68.868 0.082 0.000 0.870 125 T HN 0.182 nan 8.240 nan 0.000 0.445 126 D N 0.854 121.302 120.400 0.081 0.000 2.144 126 D HA -0.048 4.597 4.640 0.008 0.000 0.199 126 D C 2.265 178.586 176.300 0.035 0.000 0.984 126 D CA 0.683 54.732 54.000 0.082 0.000 0.834 126 D CB -0.289 40.520 40.800 0.014 0.000 0.955 126 D HN 0.186 nan 8.370 nan 0.000 0.465 127 V N 0.950 120.797 119.914 -0.112 0.000 2.261 127 V HA -0.215 3.909 4.120 0.008 0.000 0.246 127 V C 2.549 178.640 176.094 -0.005 0.000 1.047 127 V CA 1.628 63.849 62.300 -0.130 0.000 1.015 127 V CB -0.523 31.187 31.823 -0.189 0.000 0.642 127 V HN 0.132 nan 8.190 nan 0.000 0.446 128 S N -0.626 115.136 115.700 0.104 0.000 2.400 128 S HA -0.216 4.258 4.470 0.008 0.000 0.232 128 S C 1.712 176.411 174.600 0.165 0.000 1.025 128 S CA 1.980 60.244 58.200 0.107 0.000 0.993 128 S CB -0.509 62.815 63.200 0.207 0.000 0.808 128 S HN 0.646 nan 8.310 nan 0.000 0.478 129 F N 1.975 121.942 119.950 0.030 0.000 2.051 129 F HA -0.182 4.349 4.527 0.008 0.000 0.296 129 F C 2.170 178.016 175.800 0.076 0.000 1.122 129 F CA 1.153 59.178 58.000 0.041 0.000 1.201 129 F CB -0.324 38.689 39.000 0.022 0.000 0.978 129 F HN -0.044 nan 8.300 nan 0.000 0.472 130 V N 1.629 121.430 119.914 -0.187 0.000 2.282 130 V HA -0.372 3.752 4.120 0.008 0.000 0.249 130 V C 2.302 178.310 176.094 -0.144 0.000 1.057 130 V CA 2.279 64.419 62.300 -0.266 0.000 1.032 130 V CB -0.698 31.042 31.823 -0.138 0.000 0.645 130 V HN 0.442 nan 8.190 nan 0.000 0.447 131 I N -0.775 119.743 120.570 -0.087 0.000 2.226 131 I HA -0.178 3.997 4.170 0.008 0.000 0.245 131 I C 2.719 178.816 176.117 -0.034 0.000 1.100 131 I CA 1.297 62.549 61.300 -0.080 0.000 1.374 131 I CB -0.424 37.515 38.000 -0.101 0.000 1.057 131 I HN 0.337 nan 8.210 nan 0.000 0.413 132 E N 0.530 120.745 120.200 0.025 0.000 2.023 132 E HA -0.276 4.078 4.350 0.008 0.000 0.196 132 E C 2.136 178.807 176.600 0.119 0.000 1.003 132 E CA 1.719 58.178 56.400 0.098 0.000 0.809 132 E CB -0.407 29.411 29.700 0.197 0.000 0.755 132 E HN 0.443 nan 8.360 nan 0.000 0.449 133 Y N 0.914 121.154 120.300 -0.100 0.000 2.274 133 Y HA -0.133 4.422 4.550 0.008 0.000 0.290 133 Y C 2.048 177.879 175.900 -0.113 0.000 1.145 133 Y CA 1.120 59.138 58.100 -0.136 0.000 1.203 133 Y CB -0.587 37.623 38.460 -0.417 0.000 0.984 133 Y HN 0.034 nan 8.280 nan 0.000 0.533 134 A N 0.259 122.974 122.820 -0.176 0.000 1.873 134 A HA -0.138 4.186 4.320 0.008 0.000 0.215 134 A C 2.394 179.880 177.584 -0.163 0.000 1.186 134 A CA 1.790 53.692 52.037 -0.225 0.000 0.616 134 A CB -1.029 17.879 19.000 -0.153 0.000 0.823 134 A HN 0.472 nan 8.150 nan 0.000 0.442 135 I N -0.394 120.122 120.570 -0.090 0.000 2.179 135 I HA -0.278 3.896 4.170 0.008 0.000 0.242 135 I C 2.560 178.643 176.117 -0.057 0.000 1.088 135 I CA 1.894 63.158 61.300 -0.061 0.000 1.357 135 I CB -0.295 37.695 38.000 -0.018 0.000 1.051 135 I HN 0.390 nan 8.210 nan 0.000 0.409 136 K N 0.707 121.091 120.400 -0.028 0.000 2.211 136 K HA -0.156 4.169 4.320 0.008 0.000 0.204 136 K C 1.617 178.181 176.600 -0.060 0.000 1.047 136 K CA 1.467 57.756 56.287 0.003 0.000 0.935 136 K CB 0.031 32.598 32.500 0.112 0.000 0.728 136 K HN 0.167 nan 8.250 nan 0.000 0.452 137 S N -0.600 115.000 115.700 -0.167 0.000 2.634 137 S HA 0.164 4.639 4.470 0.008 0.000 0.221 137 S C 0.664 175.183 174.600 -0.135 0.000 0.952 137 S CA 0.408 58.488 58.200 -0.201 0.000 0.930 137 S CB 0.832 63.798 63.200 -0.390 0.000 0.780 137 S HN 0.637 nan 8.310 nan 0.000 0.498 138 G N 1.299 110.039 108.800 -0.101 0.000 2.159 138 G HA2 -0.228 3.737 3.960 0.008 0.000 0.256 138 G HA3 -0.228 3.737 3.960 0.008 0.000 0.256 138 G C 0.000 174.850 174.900 -0.083 0.000 0.977 138 G CA 0.072 45.123 45.100 -0.081 0.000 0.652 138 G HN 0.465 nan 8.290 nan 0.000 0.531 139 L N -0.707 120.457 121.223 -0.098 0.000 2.400 139 L HA 0.678 5.022 4.340 0.008 0.000 0.264 139 L C 0.762 177.581 176.870 -0.086 0.000 1.061 139 L CA -0.934 53.853 54.840 -0.088 0.000 0.799 139 L CB 1.072 43.072 42.059 -0.099 0.000 1.240 139 L HN -0.039 nan 8.230 nan 0.000 0.461 140 K N 0.963 121.314 120.400 -0.082 0.000 2.221 140 K HA 0.711 5.036 4.320 0.008 0.000 0.243 140 K C -1.401 175.135 176.600 -0.107 0.000 0.968 140 K CA -0.774 55.458 56.287 -0.091 0.000 0.846 140 K CB 2.260 34.708 32.500 -0.087 0.000 1.141 140 K HN 0.250 nan 8.250 nan 0.000 0.434 141 I N 1.507 121.998 120.570 -0.132 0.000 2.545 141 I HA 0.288 4.463 4.170 0.008 0.000 0.292 141 I C -0.675 175.289 176.117 -0.254 0.000 1.040 141 I CA -0.665 60.533 61.300 -0.169 0.000 1.068 141 I CB 1.768 39.673 38.000 -0.159 0.000 1.251 141 I HN 0.385 nan 8.210 nan 0.000 0.424 142 N N 4.127 122.627 118.700 -0.335 0.000 2.269 142 N HA 0.676 5.421 4.740 0.008 0.000 0.304 142 N C -1.311 173.816 175.510 -0.639 0.000 1.072 142 N CA -0.492 52.182 53.050 -0.626 0.000 0.802 142 N CB 2.905 40.884 38.487 -0.847 0.000 1.348 142 N HN 0.212 nan 8.380 nan 0.000 0.484 143 V N 2.377 121.852 119.914 -0.731 0.000 2.487 143 V HA 0.345 4.469 4.120 0.008 0.000 0.298 143 V C -0.869 175.001 176.094 -0.373 0.000 1.028 143 V CA -0.716 61.329 62.300 -0.424 0.000 0.860 143 V CB 0.992 32.654 31.823 -0.269 0.000 0.991 143 V HN 0.529 nan 8.190 nan 0.000 0.427 144 Y N 4.566 124.795 120.300 -0.118 0.000 2.336 144 Y HA 0.439 4.995 4.550 0.010 0.000 0.335 144 Y C 0.545 176.492 175.900 0.079 0.000 1.046 144 Y CA -0.408 57.730 58.100 0.062 0.000 1.198 144 Y CB 1.288 39.818 38.460 0.116 0.000 1.182 144 Y HN 0.459 nan 8.280 nan 0.000 0.502 145 L N 4.748 126.132 121.223 0.269 0.000 2.449 145 L HA 0.219 4.563 4.340 0.008 0.000 0.255 145 L C 0.307 177.375 176.870 0.330 0.000 1.167 145 L CA -0.264 54.742 54.840 0.276 0.000 1.090 145 L CB 0.014 42.219 42.059 0.243 0.000 1.385 145 L HN 0.652 nan 8.230 nan 0.000 0.411 146 E N 1.988 122.355 120.200 0.279 0.000 2.568 146 E HA -0.195 4.160 4.350 0.008 0.000 0.262 146 E C 0.454 177.145 176.600 0.153 0.000 0.961 146 E CA 0.382 56.899 56.400 0.195 0.000 0.945 146 E CB 0.385 30.180 29.700 0.158 0.000 0.924 146 E HN 0.529 nan 8.360 nan 0.000 0.467 147 D N 2.792 123.251 120.400 0.099 0.000 3.076 147 D HA -0.238 4.407 4.640 0.008 0.000 0.218 147 D C 0.165 176.562 176.300 0.162 0.000 1.156 147 D CA 1.221 55.216 54.000 -0.009 0.000 0.921 147 D CB -1.491 39.041 40.800 -0.446 0.000 1.113 147 D HN 0.745 nan 8.370 nan 0.000 0.418 148 W N 1.280 122.667 121.300 0.145 0.000 2.325 148 W HA -0.251 4.413 4.660 0.008 0.000 0.299 148 W C 2.319 179.070 176.519 0.386 0.000 1.215 148 W CA 2.942 60.435 57.345 0.247 0.000 1.244 148 W CB -0.808 28.796 29.460 0.240 0.000 1.140 148 W HN 0.215 nan 8.180 nan 0.000 0.523 149 S N 0.030 115.866 115.700 0.228 0.000 2.400 149 S HA -0.246 4.229 4.470 0.008 0.000 0.232 149 S C 1.653 176.096 174.600 -0.262 0.000 1.025 149 S CA 1.492 59.710 58.200 0.030 0.000 0.993 149 S CB -0.763 62.587 63.200 0.250 0.000 0.808 149 S HN 0.425 nan 8.310 nan 0.000 0.478 150 N N 1.511 120.110 118.700 -0.169 0.000 2.402 150 N HA 0.133 4.877 4.740 0.008 0.000 0.174 150 N C 1.915 177.276 175.510 -0.249 0.000 1.027 150 N CA 0.990 53.897 53.050 -0.238 0.000 0.891 150 N CB -0.703 37.696 38.487 -0.147 0.000 1.016 150 N HN 0.564 nan 8.380 nan 0.000 0.439 151 G N 1.013 109.739 108.800 -0.124 0.000 2.422 151 G HA2 -0.215 3.750 3.960 0.008 0.000 0.218 151 G HA3 -0.215 3.750 3.960 0.008 0.000 0.218 151 G C 1.201 176.081 174.900 -0.033 0.000 1.146 151 G CA 0.487 45.587 45.100 -0.000 0.000 0.769 151 G HN 0.437 nan 8.290 nan 0.000 0.547 152 F N 0.096 119.869 119.950 -0.296 0.000 2.780 152 F HA 0.394 4.928 4.527 0.012 0.000 0.299 152 F C 2.150 177.837 175.800 -0.187 0.000 1.146 152 F CA -0.005 57.842 58.000 -0.255 0.000 1.428 152 F CB 0.183 38.900 39.000 -0.472 0.000 1.115 152 F HN -0.028 nan 8.300 nan 0.000 0.583 153 R N -0.049 119.968 120.500 -0.804 0.000 2.307 153 R HA 0.204 4.548 4.340 0.008 0.000 0.200 153 R C 0.755 176.878 176.300 -0.296 0.000 0.893 153 R CA 0.421 56.136 56.100 -0.640 0.000 1.042 153 R CB -0.027 29.794 30.300 -0.799 0.000 1.059 153 R HN 0.283 nan 8.270 nan 0.000 0.530 154 N N -0.369 118.204 118.700 -0.212 0.000 2.529 154 N HA -0.021 4.724 4.740 0.008 0.000 0.231 154 N C 0.353 175.843 175.510 -0.033 0.000 1.072 154 N CA 0.612 53.594 53.050 -0.112 0.000 0.854 154 N CB 0.741 39.158 38.487 -0.116 0.000 1.465 154 N HN -0.021 nan 8.380 nan 0.000 0.452 155 S N 1.274 116.979 115.700 0.009 0.000 2.256 155 S HA 0.317 4.791 4.470 0.008 0.000 0.210 155 S C -1.945 172.750 174.600 0.158 0.000 1.329 155 S CA -0.995 57.261 58.200 0.093 0.000 1.267 155 S CB 1.263 64.534 63.200 0.119 0.000 1.086 155 S HN -0.010 nan 8.310 nan 0.000 0.468 156 P HA -0.139 nan 4.420 nan 0.000 0.219 156 P C 0.537 177.941 177.300 0.173 0.000 1.146 156 P CA 1.165 64.355 63.100 0.149 0.000 0.808 156 P CB 0.183 31.948 31.700 0.109 0.000 0.779 157 D N -0.934 119.565 120.400 0.166 0.000 2.091 157 D HA -0.162 4.483 4.640 0.008 0.000 0.199 157 D C 2.049 178.482 176.300 0.221 0.000 0.980 157 D CA 0.992 55.094 54.000 0.170 0.000 0.831 157 D CB -0.975 39.911 40.800 0.143 0.000 0.987 157 D HN 0.154 nan 8.370 nan 0.000 0.460 158 Y N 2.258 122.644 120.300 0.143 0.000 2.151 158 Y HA -0.262 4.293 4.550 0.009 0.000 0.284 158 Y C 2.174 178.228 175.900 0.257 0.000 1.166 158 Y CA 1.214 59.428 58.100 0.189 0.000 1.163 158 Y CB -0.478 38.069 38.460 0.145 0.000 0.974 158 Y HN -0.224 nan 8.280 nan 0.000 0.511 159 V N 0.892 120.903 119.914 0.162 0.000 2.407 159 V HA -0.291 3.834 4.120 0.008 0.000 0.248 159 V C 2.467 178.620 176.094 0.098 0.000 1.055 159 V CA 2.308 64.681 62.300 0.121 0.000 1.049 159 V CB -0.673 31.326 31.823 0.293 0.000 0.662 159 V HN 0.367 nan 8.190 nan 0.000 0.455 160 K N 0.533 121.019 120.400 0.144 0.000 2.155 160 K HA -0.147 4.178 4.320 0.008 0.000 0.203 160 K C 2.378 179.068 176.600 0.149 0.000 1.052 160 K CA 1.569 57.958 56.287 0.171 0.000 0.948 160 K CB -0.087 32.523 32.500 0.184 0.000 0.728 160 K HN 0.637 nan 8.250 nan 0.000 0.448 161 S N 0.879 116.655 115.700 0.128 0.000 2.395 161 S HA -0.099 4.376 4.470 0.008 0.000 0.225 161 S C 2.042 176.668 174.600 0.043 0.000 1.027 161 S CA 0.374 58.676 58.200 0.169 0.000 0.965 161 S CB -0.444 62.923 63.200 0.279 0.000 0.812 161 S HN 0.336 nan 8.310 nan 0.000 0.482 162 L N 1.413 122.573 121.223 -0.104 0.000 2.046 162 L HA -0.060 4.284 4.340 0.008 0.000 0.208 162 L C 2.446 179.136 176.870 -0.299 0.000 1.077 162 L CA 1.536 56.129 54.840 -0.411 0.000 0.747 162 L CB -0.439 41.417 42.059 -0.337 0.000 0.896 162 L HN 0.275 nan 8.230 nan 0.000 0.432 163 V N -0.171 119.637 119.914 -0.177 0.000 2.379 163 V HA -0.231 3.894 4.120 0.008 0.000 0.245 163 V C 2.443 178.363 176.094 -0.290 0.000 1.044 163 V CA 1.740 63.875 62.300 -0.275 0.000 1.036 163 V CB -0.482 31.146 31.823 -0.325 0.000 0.664 163 V HN 0.464 nan 8.190 nan 0.000 0.453 164 E N 0.512 120.689 120.200 -0.039 0.000 2.085 164 E HA -0.286 4.069 4.350 0.008 0.000 0.194 164 E C 2.123 178.758 176.600 0.059 0.000 0.994 164 E CA 1.980 58.472 56.400 0.154 0.000 0.801 164 E CB -0.427 29.403 29.700 0.216 0.000 0.743 164 E HN 0.757 nan 8.360 nan 0.000 0.453 165 H N -0.084 118.878 119.070 -0.180 0.000 2.326 165 H HA 0.059 4.620 4.556 0.008 0.000 0.301 165 H C 1.902 177.080 175.328 -0.249 0.000 1.081 165 H CA 1.850 57.750 56.048 -0.247 0.000 1.334 165 H CB -0.344 29.079 29.762 -0.565 0.000 1.385 165 H HN 0.218 nan 8.280 nan 0.000 0.504 166 L N 0.283 121.270 121.223 -0.394 0.000 2.275 166 L HA -0.113 4.232 4.340 0.008 0.000 0.215 166 L C 2.479 179.149 176.870 -0.332 0.000 1.119 166 L CA 1.217 55.800 54.840 -0.429 0.000 0.790 166 L CB -0.485 41.357 42.059 -0.362 0.000 0.919 166 L HN 0.396 nan 8.230 nan 0.000 0.443 167 S N -0.588 114.967 115.700 -0.242 0.000 2.453 167 S HA -0.121 4.353 4.470 0.008 0.000 0.231 167 S C 1.668 176.190 174.600 -0.129 0.000 1.005 167 S CA 0.511 58.625 58.200 -0.143 0.000 0.949 167 S CB -0.188 63.034 63.200 0.036 0.000 0.774 167 S HN 0.419 nan 8.310 nan 0.000 0.510 168 K N 0.545 120.853 120.400 -0.154 0.000 2.404 168 K HA 0.301 4.626 4.320 0.008 0.000 0.194 168 K C 0.237 176.654 176.600 -0.305 0.000 1.023 168 K CA 0.085 56.276 56.287 -0.160 0.000 1.094 168 K CB 0.220 32.684 32.500 -0.060 0.000 0.841 168 K HN 0.330 nan 8.250 nan 0.000 0.523 169 E N 0.195 120.177 120.200 -0.363 0.000 2.232 169 E HA 0.147 4.502 4.350 0.008 0.000 0.264 169 E C -0.794 175.561 176.600 -0.407 0.000 0.973 169 E CA -0.612 55.542 56.400 -0.410 0.000 0.849 169 E CB 0.761 30.231 29.700 -0.383 0.000 1.198 169 E HN 0.060 nan 8.360 nan 0.000 0.407 170 H N 2.848 121.840 119.070 -0.130 0.000 2.652 170 H HA 0.257 4.817 4.556 0.007 0.000 0.233 170 H C -0.314 174.928 175.328 -0.143 0.000 1.762 170 H CA -0.135 55.843 56.048 -0.117 0.000 1.285 170 H CB -1.130 28.581 29.762 -0.085 0.000 1.668 170 H HN 0.317 nan 8.280 nan 0.000 0.550 171 I N -2.124 118.387 120.570 -0.098 0.000 2.707 171 I HA 0.332 4.507 4.170 0.008 0.000 0.309 171 I C 0.814 176.825 176.117 -0.177 0.000 1.001 171 I CA -0.956 60.245 61.300 -0.165 0.000 1.129 171 I CB 2.003 39.856 38.000 -0.245 0.000 1.308 171 I HN -0.104 nan 8.210 nan 0.000 0.466 172 E N 2.838 122.911 120.200 -0.211 0.000 2.051 172 E HA 0.067 4.422 4.350 0.008 0.000 0.189 172 E C 0.114 176.543 176.600 -0.285 0.000 0.979 172 E CA 1.180 57.450 56.400 -0.217 0.000 0.803 172 E CB 0.066 29.640 29.700 -0.210 0.000 0.761 172 E HN 0.652 nan 8.360 nan 0.000 0.451 173 R N -0.635 119.635 120.500 -0.384 0.000 2.764 173 R HA 0.618 4.963 4.340 0.008 0.000 0.270 173 R C -0.579 175.376 176.300 -0.574 0.000 1.014 173 R CA -0.612 55.236 56.100 -0.421 0.000 0.904 173 R CB 1.648 31.743 30.300 -0.342 0.000 1.236 173 R HN -0.127 nan 8.270 nan 0.000 0.466 174 I N 1.819 122.088 120.570 -0.503 0.000 2.433 174 I HA 0.396 4.571 4.170 0.008 0.000 0.292 174 I C -0.793 175.250 176.117 -0.123 0.000 1.001 174 I CA -0.517 60.506 61.300 -0.462 0.000 1.119 174 I CB 1.450 39.137 38.000 -0.521 0.000 1.289 174 I HN 0.333 nan 8.210 nan 0.000 0.438 175 F N 6.174 125.971 119.950 -0.254 0.000 2.420 175 F HA 0.476 5.006 4.527 0.005 0.000 0.342 175 F C -0.070 175.570 175.800 -0.267 0.000 1.113 175 F CA -1.065 56.746 58.000 -0.315 0.000 1.059 175 F CB 1.474 40.112 39.000 -0.603 0.000 1.128 175 F HN 0.135 nan 8.300 nan 0.000 0.475 176 L N 6.171 127.295 121.223 -0.165 0.000 2.321 176 L HA 0.361 4.706 4.340 0.008 0.000 0.272 176 L C -2.546 174.232 176.870 -0.154 0.000 1.050 176 L CA -1.890 52.624 54.840 -0.544 0.000 0.893 176 L CB 0.713 42.033 42.059 -1.231 0.000 1.272 176 L HN 0.259 nan 8.230 nan 0.000 0.435 177 P HA 0.149 nan 4.420 nan 0.000 0.296 177 P C -0.925 176.674 177.300 0.498 0.000 1.301 177 P CA -0.460 62.764 63.100 0.208 0.000 0.862 177 P CB 2.321 34.053 31.700 0.053 0.000 1.046 178 D N 2.061 122.732 120.400 0.451 0.000 3.057 178 D HA 0.055 4.700 4.640 0.008 0.000 0.246 178 D C 0.951 177.495 176.300 0.407 0.000 1.238 178 D CA -0.091 54.214 54.000 0.509 0.000 0.949 178 D CB -0.600 40.530 40.800 0.549 0.000 1.086 178 D HN 0.136 nan 8.370 nan 0.000 0.487 179 T N 0.638 115.380 114.554 0.313 0.000 2.635 179 T HA -0.242 4.113 4.350 0.008 0.000 0.265 179 T C 1.679 176.373 174.700 -0.011 0.000 1.058 179 T CA 1.285 63.472 62.100 0.144 0.000 1.162 179 T CB -0.073 68.843 68.868 0.081 0.000 0.859 179 T HN 0.407 nan 8.240 nan 0.000 0.449 180 L N 0.344 121.607 121.223 0.066 0.000 2.592 180 L HA 0.319 4.663 4.340 0.008 0.000 0.227 180 L C 1.548 178.483 176.870 0.109 0.000 1.127 180 L CA 0.027 54.890 54.840 0.039 0.000 0.884 180 L CB -0.523 41.569 42.059 0.056 0.000 1.065 180 L HN 0.470 nan 8.230 nan 0.000 0.457 181 G N 1.495 110.422 108.800 0.212 0.000 2.371 181 G HA2 -0.243 3.721 3.960 0.008 0.000 0.299 181 G HA3 -0.243 3.721 3.960 0.008 0.000 0.299 181 G C 0.571 175.669 174.900 0.330 0.000 1.014 181 G CA 0.540 45.821 45.100 0.303 0.000 1.097 181 G HN 0.363 nan 8.290 nan 0.000 0.512 182 V N -2.695 117.392 119.914 0.290 0.000 3.528 182 V HA 0.559 4.684 4.120 0.008 0.000 0.294 182 V C 1.135 177.312 176.094 0.137 0.000 1.404 182 V CA -0.142 62.328 62.300 0.282 0.000 1.065 182 V CB -0.015 31.916 31.823 0.179 0.000 0.904 182 V HN 0.383 nan 8.190 nan 0.000 0.435 183 L N 2.260 123.592 121.223 0.182 0.000 2.399 183 L HA 0.619 4.963 4.340 0.008 0.000 0.266 183 L C 0.739 177.648 176.870 0.065 0.000 1.114 183 L CA 0.063 54.980 54.840 0.129 0.000 0.804 183 L CB 1.695 43.900 42.059 0.244 0.000 1.146 183 L HN 0.456 nan 8.230 nan 0.000 0.451 184 S N 0.734 116.443 115.700 0.016 0.000 2.690 184 S HA 0.451 4.926 4.470 0.008 0.000 0.291 184 S C -2.172 172.449 174.600 0.036 0.000 1.138 184 S CA -1.381 56.812 58.200 -0.012 0.000 1.013 184 S CB 1.804 64.973 63.200 -0.051 0.000 1.053 184 S HN 0.332 nan 8.310 nan 0.000 0.539 185 P HA -0.064 nan 4.420 nan 0.000 0.216 185 P C 0.869 178.200 177.300 0.051 0.000 1.150 185 P CA 1.218 64.337 63.100 0.032 0.000 0.837 185 P CB 0.002 31.714 31.700 0.020 0.000 0.786 186 E N -0.141 120.084 120.200 0.041 0.000 2.051 186 E HA -0.191 4.163 4.350 0.008 0.000 0.192 186 E C 1.938 178.617 176.600 0.132 0.000 0.991 186 E CA 1.240 57.680 56.400 0.066 0.000 0.799 186 E CB -0.820 28.896 29.700 0.027 0.000 0.748 186 E HN 0.397 nan 8.360 nan 0.000 0.449 187 E N -0.006 120.258 120.200 0.107 0.000 2.051 187 E HA -0.148 4.207 4.350 0.008 0.000 0.192 187 E C 2.046 178.753 176.600 0.178 0.000 0.991 187 E CA 1.583 58.081 56.400 0.165 0.000 0.799 187 E CB -0.139 29.645 29.700 0.139 0.000 0.748 187 E HN 0.206 nan 8.360 nan 0.000 0.449 188 T N 0.937 115.551 114.554 0.101 0.000 2.759 188 T HA -0.193 4.162 4.350 0.008 0.000 0.269 188 T C 1.478 176.134 174.700 -0.073 0.000 1.042 188 T CA 1.165 63.250 62.100 -0.025 0.000 1.140 188 T CB -0.362 68.382 68.868 -0.207 0.000 0.864 188 T HN 0.183 nan 8.240 nan 0.000 0.455 189 F N 1.580 121.470 119.950 -0.101 0.000 2.146 189 F HA -0.100 4.427 4.527 -0.000 0.000 0.298 189 F C 2.481 178.235 175.800 -0.076 0.000 1.096 189 F CA 1.282 59.226 58.000 -0.094 0.000 1.275 189 F CB -0.358 38.605 39.000 -0.063 0.000 1.008 189 F HN 0.080 nan 8.300 nan 0.000 0.480 190 Q N 0.114 119.932 119.800 0.030 0.000 2.002 190 Q HA -0.118 4.226 4.340 0.008 0.000 0.204 190 Q C 2.579 178.458 176.000 -0.201 0.000 0.988 190 Q CA 2.046 57.835 55.803 -0.023 0.000 0.843 190 Q CB -1.133 27.696 28.738 0.153 0.000 0.908 190 Q HN 0.558 nan 8.270 nan 0.000 0.420 191 G N -0.339 108.245 108.800 -0.361 0.000 2.469 191 G HA2 -0.257 3.708 3.960 0.008 0.000 0.219 191 G HA3 -0.257 3.708 3.960 0.008 0.000 0.219 191 G C 1.454 176.171 174.900 -0.304 0.000 1.150 191 G CA 1.197 45.763 45.100 -0.890 0.000 0.763 191 G HN 0.255 nan 8.290 nan 0.000 0.561 192 V N 1.029 120.789 119.914 -0.256 0.000 2.379 192 V HA -0.128 3.997 4.120 0.008 0.000 0.245 192 V C 2.426 178.259 176.094 -0.436 0.000 1.044 192 V CA 2.212 64.308 62.300 -0.339 0.000 1.036 192 V CB -0.406 31.204 31.823 -0.354 0.000 0.664 192 V HN 0.479 nan 8.190 nan 0.000 0.453 193 D N -0.166 119.898 120.400 -0.560 0.000 2.117 193 D HA -0.205 4.440 4.640 0.008 0.000 0.197 193 D C 2.361 178.480 176.300 -0.301 0.000 0.987 193 D CA 1.557 55.235 54.000 -0.537 0.000 0.829 193 D CB -0.144 40.160 40.800 -0.826 0.000 0.961 193 D HN 0.334 nan 8.370 nan 0.000 0.460 194 S N -0.932 114.626 115.700 -0.237 0.000 2.365 194 S HA -0.177 4.298 4.470 0.008 0.000 0.225 194 S C 2.061 176.609 174.600 -0.088 0.000 1.039 194 S CA 1.357 59.491 58.200 -0.111 0.000 1.033 194 S CB -0.476 62.694 63.200 -0.051 0.000 0.887 194 S HN 0.384 nan 8.310 nan 0.000 0.447 195 L N 0.064 121.187 121.223 -0.167 0.000 2.072 195 L HA 0.016 4.360 4.340 0.008 0.000 0.205 195 L C 2.406 179.154 176.870 -0.203 0.000 1.079 195 L CA 0.737 55.467 54.840 -0.182 0.000 0.752 195 L CB -0.488 41.262 42.059 -0.516 0.000 0.906 195 L HN 0.307 nan 8.230 nan 0.000 0.436 196 I N -0.239 120.116 120.570 -0.359 0.000 2.361 196 I HA -0.278 3.897 4.170 0.008 0.000 0.251 196 I C 2.548 178.642 176.117 -0.038 0.000 1.133 196 I CA 1.424 62.613 61.300 -0.185 0.000 1.413 196 I CB -0.489 37.390 38.000 -0.201 0.000 1.073 196 I HN 0.276 nan 8.210 nan 0.000 0.424 197 Q N -0.162 119.597 119.800 -0.069 0.000 2.378 197 Q HA -0.100 4.245 4.340 0.008 0.000 0.205 197 Q C 1.890 177.859 176.000 -0.051 0.000 0.954 197 Q CA 0.771 56.547 55.803 -0.046 0.000 0.901 197 Q CB 0.076 28.782 28.738 -0.054 0.000 0.981 197 Q HN 0.536 nan 8.270 nan 0.000 0.483 198 K N -0.575 119.794 120.400 -0.053 0.000 2.284 198 K HA 0.024 4.349 4.320 0.008 0.000 0.198 198 K C -0.182 176.146 176.600 -0.453 0.000 1.048 198 K CA 0.529 56.673 56.287 -0.239 0.000 0.987 198 K CB 0.603 32.959 32.500 -0.241 0.000 0.800 198 K HN 0.075 nan 8.250 nan 0.000 0.486 199 Y N 1.071 121.415 120.300 0.072 0.000 2.658 199 Y HA 0.200 4.754 4.550 0.006 0.000 0.362 199 Y C -2.015 173.978 175.900 0.156 0.000 1.017 199 Y CA -2.340 55.842 58.100 0.136 0.000 1.134 199 Y CB 0.938 39.550 38.460 0.253 0.000 1.144 199 Y HN -0.014 nan 8.280 nan 0.000 0.655 200 P HA -0.113 nan 4.420 nan 0.000 0.231 200 P C 0.040 177.409 177.300 0.115 0.000 1.158 200 P CA 1.260 64.428 63.100 0.114 0.000 0.763 200 P CB 0.372 32.100 31.700 0.048 0.000 0.805 201 D N -1.161 119.316 120.400 0.129 0.000 2.402 201 D HA 0.151 4.795 4.640 0.008 0.000 0.216 201 D C 0.578 176.913 176.300 0.059 0.000 1.128 201 D CA -0.398 53.651 54.000 0.083 0.000 0.833 201 D CB -0.334 40.503 40.800 0.062 0.000 0.971 201 D HN 0.221 nan 8.370 nan 0.000 0.503 202 I N 0.278 120.892 120.570 0.073 0.000 2.493 202 I HA 0.234 4.408 4.170 0.008 0.000 0.298 202 I C -0.362 175.655 176.117 -0.167 0.000 0.998 202 I CA -1.190 60.022 61.300 -0.145 0.000 1.137 202 I CB 1.876 39.613 38.000 -0.437 0.000 1.310 202 I HN -0.068 nan 8.210 nan 0.000 0.445 203 H N 5.619 124.501 119.070 -0.313 0.000 2.846 203 H HA 0.382 4.946 4.556 0.014 0.000 0.278 203 H C -1.346 173.808 175.328 -0.291 0.000 1.117 203 H CA -0.307 55.635 56.048 -0.177 0.000 1.406 203 H CB 0.353 30.053 29.762 -0.104 0.000 1.445 203 H HN 0.302 nan 8.280 nan 0.000 0.469 204 F N 2.869 122.871 119.950 0.086 0.000 2.425 204 F HA 0.348 4.876 4.527 0.003 0.000 0.331 204 F C 0.143 176.007 175.800 0.107 0.000 1.085 204 F CA -0.641 57.395 58.000 0.060 0.000 1.028 204 F CB 1.589 40.538 39.000 -0.085 0.000 1.177 204 F HN 0.513 nan 8.300 nan 0.000 0.487 205 E N 1.927 122.308 120.200 0.301 0.000 2.272 205 E HA 0.261 4.615 4.350 0.008 0.000 0.269 205 E C -1.611 174.964 176.600 -0.042 0.000 0.877 205 E CA -0.907 55.571 56.400 0.130 0.000 0.755 205 E CB 2.797 32.555 29.700 0.097 0.000 1.192 205 E HN 0.375 nan 8.360 nan 0.000 0.422 206 F N 2.080 121.928 119.950 -0.170 0.000 2.375 206 F HA 0.297 4.830 4.527 0.009 0.000 0.333 206 F C -0.399 175.275 175.800 -0.211 0.000 1.104 206 F CA -0.418 57.475 58.000 -0.179 0.000 1.149 206 F CB 0.740 39.694 39.000 -0.077 0.000 1.190 206 F HN 0.492 nan 8.300 nan 0.000 0.533 207 H N 3.930 122.288 119.070 -1.186 0.000 2.761 207 H HA 0.503 5.063 4.556 0.007 0.000 0.263 207 H C -0.185 174.553 175.328 -0.985 0.000 1.292 207 H CA -0.534 54.989 56.048 -0.875 0.000 1.540 207 H CB 0.198 29.639 29.762 -0.535 0.000 1.569 207 H HN 0.835 nan 8.280 nan 0.000 0.510 208 G N 2.249 110.433 108.800 -1.026 0.000 2.477 208 G HA2 0.251 4.216 3.960 0.008 0.000 0.304 208 G HA3 0.251 4.216 3.960 0.008 0.000 0.304 208 G C -0.981 173.730 174.900 -0.315 0.000 1.175 208 G CA -0.408 44.398 45.100 -0.490 0.000 0.907 208 G HN 0.643 nan 8.290 nan 0.000 0.509 209 H N -0.410 118.701 119.070 0.070 0.000 2.679 209 H HA 0.270 4.831 4.556 0.008 0.000 0.367 209 H C -0.256 175.139 175.328 0.111 0.000 1.162 209 H CA -0.519 55.578 56.048 0.081 0.000 1.181 209 H CB 2.363 32.195 29.762 0.117 0.000 1.693 209 H HN 0.580 nan 8.280 nan 0.000 0.538 210 N N 1.238 120.042 118.700 0.174 0.000 2.378 210 N HA -0.033 4.712 4.740 0.008 0.000 0.243 210 N C -0.252 175.334 175.510 0.127 0.000 1.137 210 N CA -0.129 53.004 53.050 0.139 0.000 0.862 210 N CB 0.278 38.812 38.487 0.080 0.000 1.116 210 N HN 0.508 nan 8.380 nan 0.000 0.499 211 D N -0.522 119.962 120.400 0.139 0.000 2.221 211 D HA -0.171 4.473 4.640 0.008 0.000 0.204 211 D C 0.298 176.535 176.300 -0.105 0.000 0.982 211 D CA 1.438 55.441 54.000 0.004 0.000 0.857 211 D CB 0.120 40.900 40.800 -0.032 0.000 0.934 211 D HN 0.439 nan 8.370 nan 0.000 0.475 212 Y N -0.527 119.818 120.300 0.074 0.000 2.612 212 Y HA 0.141 4.696 4.550 0.008 0.000 0.250 212 Y C 0.053 175.985 175.900 0.053 0.000 1.175 212 Y CA -0.425 57.709 58.100 0.058 0.000 1.205 212 Y CB 0.664 39.161 38.460 0.060 0.000 1.201 212 Y HN -0.234 nan 8.280 nan 0.000 0.532 213 D N 0.700 121.205 120.400 0.174 0.000 2.699 213 D HA -0.198 4.447 4.640 0.008 0.000 0.239 213 D C -0.066 176.311 176.300 0.129 0.000 1.136 213 D CA 0.782 54.854 54.000 0.120 0.000 0.668 213 D CB -1.042 39.809 40.800 0.085 0.000 1.060 213 D HN 0.480 nan 8.370 nan 0.000 0.429 214 L N -0.477 120.843 121.223 0.160 0.000 3.086 214 L HA 0.116 4.460 4.340 0.008 0.000 0.274 214 L C 2.284 179.250 176.870 0.160 0.000 1.184 214 L CA 0.438 55.363 54.840 0.143 0.000 1.002 214 L CB 0.023 42.168 42.059 0.143 0.000 1.383 214 L HN 0.186 nan 8.230 nan 0.000 0.582 215 S N 0.549 116.349 115.700 0.167 0.000 2.374 215 S HA -0.216 4.258 4.470 0.008 0.000 0.227 215 S C 1.888 176.594 174.600 0.178 0.000 1.037 215 S CA 1.630 59.942 58.200 0.187 0.000 1.024 215 S CB -0.871 62.393 63.200 0.106 0.000 0.861 215 S HN 0.331 nan 8.310 nan 0.000 0.456 216 V N 0.643 120.623 119.914 0.111 0.000 2.719 216 V HA 0.310 4.435 4.120 0.008 0.000 0.252 216 V C 2.496 178.649 176.094 0.097 0.000 1.065 216 V CA 1.209 63.566 62.300 0.095 0.000 1.086 216 V CB -1.138 30.714 31.823 0.048 0.000 0.700 216 V HN 0.574 nan 8.190 nan 0.000 0.467 217 A N 0.971 123.846 122.820 0.091 0.000 1.897 217 A HA -0.110 4.214 4.320 0.008 0.000 0.215 217 A C 2.047 179.675 177.584 0.073 0.000 1.181 217 A CA 1.788 53.866 52.037 0.069 0.000 0.620 217 A CB -0.852 18.183 19.000 0.058 0.000 0.821 217 A HN 0.600 nan 8.150 nan 0.000 0.443 218 N N 0.621 119.388 118.700 0.112 0.000 2.069 218 N HA -0.113 4.632 4.740 0.008 0.000 0.191 218 N C 1.956 177.459 175.510 -0.010 0.000 1.031 218 N CA 1.695 54.786 53.050 0.068 0.000 0.852 218 N CB -0.594 38.031 38.487 0.230 0.000 1.018 218 N HN 0.418 nan 8.380 nan 0.000 0.423 219 S N 1.124 116.949 115.700 0.209 0.000 2.383 219 S HA -0.044 4.431 4.470 0.008 0.000 0.229 219 S C 2.098 176.757 174.600 0.098 0.000 1.030 219 S CA 0.676 59.030 58.200 0.257 0.000 1.002 219 S CB -0.263 63.102 63.200 0.275 0.000 0.829 219 S HN 0.269 nan 8.310 nan 0.000 0.467 220 L N 1.132 122.398 121.223 0.071 0.000 2.056 220 L HA -0.130 4.215 4.340 0.008 0.000 0.207 220 L C 2.799 179.694 176.870 0.042 0.000 1.078 220 L CA 1.019 55.891 54.840 0.053 0.000 0.749 220 L CB -0.457 41.630 42.059 0.046 0.000 0.901 220 L HN 0.279 nan 8.230 nan 0.000 0.433 221 Q N -0.366 119.450 119.800 0.026 0.000 2.167 221 Q HA -0.136 4.208 4.340 0.008 0.000 0.202 221 Q C 2.363 178.405 176.000 0.070 0.000 0.970 221 Q CA 1.554 57.403 55.803 0.078 0.000 0.855 221 Q CB -0.283 28.500 28.738 0.075 0.000 0.911 221 Q HN 0.525 nan 8.270 nan 0.000 0.438 222 A N 0.837 123.596 122.820 -0.101 0.000 1.930 222 A HA -0.127 4.197 4.320 0.008 0.000 0.217 222 A C 2.131 179.688 177.584 -0.044 0.000 1.175 222 A CA 0.928 52.858 52.037 -0.178 0.000 0.627 222 A CB -0.584 18.227 19.000 -0.315 0.000 0.815 222 A HN 0.310 nan 8.150 nan 0.000 0.443 223 I N -1.027 119.554 120.570 0.017 0.000 2.286 223 I HA -0.249 3.926 4.170 0.008 0.000 0.248 223 I C 2.781 178.930 176.117 0.054 0.000 1.115 223 I CA 1.055 62.379 61.300 0.040 0.000 1.392 223 I CB -0.349 37.684 38.000 0.056 0.000 1.065 223 I HN 0.301 nan 8.210 nan 0.000 0.418 224 R N 0.871 121.432 120.500 0.101 0.000 2.066 224 R HA -0.098 4.246 4.340 0.008 0.000 0.232 224 R C 2.401 178.827 176.300 0.211 0.000 1.131 224 R CA 1.513 57.720 56.100 0.177 0.000 0.955 224 R CB -0.512 29.935 30.300 0.245 0.000 0.851 224 R HN 0.329 nan 8.270 nan 0.000 0.432 225 A N 0.024 122.913 122.820 0.115 0.000 2.131 225 A HA -0.038 4.287 4.320 0.008 0.000 0.220 225 A C 1.351 178.842 177.584 -0.155 0.000 1.158 225 A CA 1.566 53.455 52.037 -0.246 0.000 0.665 225 A CB -0.318 18.362 19.000 -0.535 0.000 0.795 225 A HN 0.566 nan 8.150 nan 0.000 0.460 226 G N -2.264 106.498 108.800 -0.062 0.000 2.151 226 G HA2 -0.044 3.920 3.960 0.008 0.000 0.156 226 G HA3 -0.044 3.920 3.960 0.008 0.000 0.156 226 G C 0.110 174.986 174.900 -0.041 0.000 1.017 226 G CA -0.007 45.066 45.100 -0.045 0.000 0.686 226 G HN 0.941 nan 8.290 nan 0.000 0.503 227 V N 0.128 120.019 119.914 -0.038 0.000 2.924 227 V HA 0.492 4.617 4.120 0.008 0.000 0.305 227 V C 1.314 177.390 176.094 -0.031 0.000 1.073 227 V CA 0.832 63.129 62.300 -0.006 0.000 1.098 227 V CB 1.270 33.107 31.823 0.023 0.000 1.000 227 V HN 0.348 nan 8.190 nan 0.000 0.484 228 K N 3.387 123.724 120.400 -0.105 0.000 2.358 228 K HA 0.404 4.729 4.320 0.008 0.000 0.200 228 K C 0.274 176.825 176.600 -0.081 0.000 1.030 228 K CA 0.436 56.575 56.287 -0.245 0.000 1.097 228 K CB 1.014 33.080 32.500 -0.724 0.000 0.862 228 K HN 0.821 nan 8.250 nan 0.000 0.534 229 G N 0.600 109.447 108.800 0.079 0.000 2.646 229 G HA2 0.583 4.548 3.960 0.008 0.000 0.291 229 G HA3 0.583 4.548 3.960 0.008 0.000 0.291 229 G C -1.862 173.128 174.900 0.149 0.000 1.445 229 G CA -0.714 44.496 45.100 0.184 0.000 0.814 229 G HN -0.023 nan 8.290 nan 0.000 0.495 230 L N 0.256 121.567 121.223 0.147 0.000 2.409 230 L HA 0.548 4.893 4.340 0.008 0.000 0.262 230 L C -1.018 175.966 176.870 0.189 0.000 0.992 230 L CA -1.185 53.733 54.840 0.129 0.000 0.817 230 L CB 2.783 44.904 42.059 0.105 0.000 1.350 230 L HN 0.505 nan 8.230 nan 0.000 0.411 231 H N 1.024 119.976 119.070 -0.197 0.000 2.479 231 H HA 0.891 5.451 4.556 0.007 0.000 0.335 231 H C -0.505 174.649 175.328 -0.290 0.000 1.142 231 H CA -0.699 55.185 56.048 -0.273 0.000 1.234 231 H CB 2.013 31.550 29.762 -0.374 0.000 1.503 231 H HN 0.751 nan 8.280 nan 0.000 0.510 232 A N 1.056 123.791 122.820 -0.142 0.000 2.586 232 A HA 0.637 4.962 4.320 0.008 0.000 0.291 232 A C -1.037 176.476 177.584 -0.118 0.000 1.062 232 A CA -0.388 51.561 52.037 -0.146 0.000 0.666 232 A CB 0.997 19.948 19.000 -0.083 0.000 1.281 232 A HN 0.766 nan 8.150 nan 0.000 0.421 233 S N 0.621 116.264 115.700 -0.095 0.000 2.542 233 S HA 0.748 5.222 4.470 0.008 0.000 0.293 233 S C -0.399 174.186 174.600 -0.025 0.000 1.089 233 S CA -0.779 57.392 58.200 -0.049 0.000 0.961 233 S CB 1.058 64.239 63.200 -0.031 0.000 1.062 233 S HN 0.749 nan 8.310 nan 0.000 0.483 234 I N 3.021 123.588 120.570 -0.004 0.000 2.618 234 I HA 0.141 4.316 4.170 0.008 0.000 0.284 234 I C 0.615 176.736 176.117 0.007 0.000 1.146 234 I CA 0.644 61.945 61.300 0.002 0.000 1.425 234 I CB -0.848 37.157 38.000 0.009 0.000 1.383 234 I HN 0.873 nan 8.210 nan 0.000 0.562 235 N N 4.286 122.982 118.700 -0.008 0.000 2.741 235 N HA -0.198 4.547 4.740 0.008 0.000 0.251 235 N C 1.039 176.548 175.510 -0.002 0.000 1.112 235 N CA 1.106 54.151 53.050 -0.009 0.000 0.750 235 N CB -1.488 37.002 38.487 0.004 0.000 1.119 235 N HN 1.074 nan 8.380 nan 0.000 0.561 236 G N 0.025 108.819 108.800 -0.010 0.000 2.283 236 G HA2 -0.344 3.621 3.960 0.008 0.000 0.280 236 G HA3 -0.344 3.621 3.960 0.008 0.000 0.280 236 G C 0.211 175.120 174.900 0.015 0.000 1.029 236 G CA 0.525 45.619 45.100 -0.010 0.000 0.840 236 G HN 0.511 nan 8.290 nan 0.000 0.505 237 L N -0.190 121.053 121.223 0.033 0.000 2.485 237 L HA 0.479 4.824 4.340 0.008 0.000 0.275 237 L C 1.126 178.040 176.870 0.074 0.000 1.207 237 L CA 1.422 56.301 54.840 0.065 0.000 0.855 237 L CB 0.747 42.871 42.059 0.108 0.000 1.114 237 L HN 0.627 nan 8.230 nan 0.000 0.485 238 G N 2.442 111.297 108.800 0.092 0.000 2.316 238 G HA2 0.060 4.025 3.960 0.008 0.000 0.296 238 G HA3 0.060 4.025 3.960 0.008 0.000 0.296 238 G C -0.152 174.816 174.900 0.114 0.000 1.399 238 G CA -0.500 44.677 45.100 0.129 0.000 0.833 238 G HN 0.602 nan 8.290 nan 0.000 0.565 239 E N -0.410 119.864 120.200 0.123 0.000 2.021 239 E HA -0.131 4.223 4.350 0.008 0.000 0.200 239 E C 2.416 179.044 176.600 0.046 0.000 1.015 239 E CA 1.560 58.000 56.400 0.068 0.000 0.824 239 E CB 0.115 29.841 29.700 0.043 0.000 0.762 239 E HN 0.437 nan 8.360 nan 0.000 0.454 240 R N -0.601 119.927 120.500 0.047 0.000 1.909 240 R HA 0.205 4.550 4.340 0.008 0.000 0.181 240 R C 1.856 178.182 176.300 0.043 0.000 1.604 240 R CA 0.717 56.834 56.100 0.028 0.000 1.298 240 R CB -0.251 30.050 30.300 0.003 0.000 0.937 240 R HN 0.062 nan 8.270 nan 0.000 0.490 241 A N 0.507 123.364 122.820 0.062 0.000 2.275 241 A HA 0.368 4.693 4.320 0.008 0.000 0.212 241 A C 0.654 178.288 177.584 0.084 0.000 1.201 241 A CA 0.645 52.716 52.037 0.056 0.000 0.843 241 A CB -0.228 18.800 19.000 0.048 0.000 0.873 241 A HN 0.637 nan 8.150 nan 0.000 0.492 242 G N -0.394 108.487 108.800 0.134 0.000 2.698 242 G HA2 -0.181 3.784 3.960 0.008 0.000 0.225 242 G HA3 -0.181 3.784 3.960 0.008 0.000 0.225 242 G C -0.457 174.520 174.900 0.129 0.000 1.345 242 G CA -0.265 44.916 45.100 0.134 0.000 0.871 242 G HN 0.436 nan 8.290 nan 0.000 0.540 243 N N -0.627 118.045 118.700 -0.046 0.000 2.476 243 N HA 0.466 5.211 4.740 0.008 0.000 0.287 243 N C 0.502 175.897 175.510 -0.192 0.000 1.262 243 N CA 0.140 52.995 53.050 -0.325 0.000 0.980 243 N CB 0.309 38.570 38.487 -0.376 0.000 1.163 243 N HN 0.699 nan 8.380 nan 0.000 0.592 244 T N 3.163 117.572 114.554 -0.242 0.000 2.908 244 T HA 0.073 4.428 4.350 0.008 0.000 0.301 244 T C -2.210 172.438 174.700 -0.086 0.000 1.019 244 T CA -0.461 61.568 62.100 -0.118 0.000 1.152 244 T CB 0.289 69.091 68.868 -0.110 0.000 0.966 244 T HN 0.329 nan 8.240 nan 0.000 0.540 245 P HA 0.048 nan 4.420 nan 0.000 0.274 245 P C 1.081 178.355 177.300 -0.044 0.000 1.291 245 P CA -0.508 62.567 63.100 -0.042 0.000 0.815 245 P CB 0.607 32.286 31.700 -0.034 0.000 0.897 246 L N 5.233 126.430 121.223 -0.043 0.000 2.010 246 L HA -0.229 4.116 4.340 0.008 0.000 0.219 246 L C 2.304 179.152 176.870 -0.037 0.000 1.077 246 L CA 2.462 57.281 54.840 -0.035 0.000 0.773 246 L CB -1.214 40.833 42.059 -0.021 0.000 0.892 246 L HN 0.402 nan 8.230 nan 0.000 0.436 247 E N 0.028 120.201 120.200 -0.044 0.000 2.085 247 E HA -0.215 4.140 4.350 0.008 0.000 0.194 247 E C 1.925 178.467 176.600 -0.098 0.000 0.994 247 E CA 1.671 58.029 56.400 -0.070 0.000 0.801 247 E CB -0.736 28.902 29.700 -0.103 0.000 0.743 247 E HN 0.530 nan 8.360 nan 0.000 0.453 248 A N 1.727 124.495 122.820 -0.086 0.000 1.975 248 A HA 0.107 4.432 4.320 0.008 0.000 0.215 248 A C 2.342 179.898 177.584 -0.045 0.000 1.170 248 A CA 0.618 52.610 52.037 -0.075 0.000 0.656 248 A CB -0.530 18.433 19.000 -0.063 0.000 0.821 248 A HN 0.276 nan 8.150 nan 0.000 0.449 249 L N 0.100 121.300 121.223 -0.038 0.000 1.976 249 L HA -0.156 4.189 4.340 0.008 0.000 0.209 249 L C 2.441 179.277 176.870 -0.055 0.000 1.071 249 L CA 1.952 56.779 54.840 -0.022 0.000 0.746 249 L CB -0.410 41.641 42.059 -0.013 0.000 0.890 249 L HN 0.271 nan 8.230 nan 0.000 0.432 250 V N -0.172 119.680 119.914 -0.103 0.000 2.287 250 V HA -0.312 3.813 4.120 0.008 0.000 0.248 250 V C 2.593 178.441 176.094 -0.409 0.000 1.053 250 V CA 2.395 64.536 62.300 -0.264 0.000 1.027 250 V CB -1.064 30.619 31.823 -0.233 0.000 0.646 250 V HN 0.523 nan 8.190 nan 0.000 0.447 251 T N -0.452 114.003 114.554 -0.165 0.000 2.720 251 T HA -0.211 4.143 4.350 0.008 0.000 0.268 251 T C 1.940 176.652 174.700 0.019 0.000 1.037 251 T CA 2.136 64.233 62.100 -0.006 0.000 1.144 251 T CB -0.441 68.497 68.868 0.116 0.000 0.864 251 T HN 0.555 nan 8.240 nan 0.000 0.444 252 T N 1.914 116.468 114.554 -0.000 0.000 2.821 252 T HA 0.082 4.437 4.350 0.008 0.000 0.267 252 T C 1.972 176.702 174.700 0.050 0.000 1.046 252 T CA 0.742 62.861 62.100 0.032 0.000 1.139 252 T CB -0.344 68.538 68.868 0.023 0.000 0.871 252 T HN 0.333 nan 8.240 nan 0.000 0.454 253 I N 0.353 120.940 120.570 0.028 0.000 2.252 253 I HA -0.183 3.992 4.170 0.008 0.000 0.245 253 I C 2.396 178.633 176.117 0.201 0.000 1.102 253 I CA 1.455 62.811 61.300 0.093 0.000 1.385 253 I CB -0.407 37.650 38.000 0.094 0.000 1.064 253 I HN 0.440 nan 8.210 nan 0.000 0.414 254 H N 0.192 119.300 119.070 0.064 0.000 2.357 254 H HA -0.133 4.427 4.556 0.007 0.000 0.301 254 H C 1.359 176.717 175.328 0.051 0.000 1.082 254 H CA 1.130 57.213 56.048 0.057 0.000 1.342 254 H CB 0.145 29.948 29.762 0.068 0.000 1.389 254 H HN 0.329 nan 8.280 nan 0.000 0.511 255 D N -0.137 120.377 120.400 0.190 0.000 2.327 255 D HA -0.025 4.620 4.640 0.008 0.000 0.205 255 D C 1.130 177.480 176.300 0.084 0.000 0.989 255 D CA 0.676 54.749 54.000 0.120 0.000 0.873 255 D CB 0.288 41.157 40.800 0.116 0.000 0.955 255 D HN 0.196 nan 8.370 nan 0.000 0.515 256 K N 0.270 120.718 120.400 0.080 0.000 2.438 256 K HA 0.235 4.560 4.320 0.008 0.000 0.205 256 K C 0.181 176.812 176.600 0.052 0.000 1.033 256 K CA -0.106 56.215 56.287 0.057 0.000 1.089 256 K CB 1.139 33.668 32.500 0.048 0.000 0.857 256 K HN 0.107 nan 8.250 nan 0.000 0.522 257 S N -0.670 115.069 115.700 0.064 0.000 2.579 257 S HA 0.392 4.867 4.470 0.008 0.000 0.272 257 S C 0.040 174.673 174.600 0.055 0.000 1.141 257 S CA -0.793 57.442 58.200 0.057 0.000 0.843 257 S CB 1.367 64.606 63.200 0.065 0.000 1.122 257 S HN -0.036 nan 8.310 nan 0.000 0.468 258 N N 1.023 119.749 118.700 0.042 0.000 2.461 258 N HA 0.120 4.865 4.740 0.008 0.000 0.188 258 N C 0.019 175.549 175.510 0.035 0.000 1.134 258 N CA 0.233 53.302 53.050 0.033 0.000 0.878 258 N CB 0.089 38.590 38.487 0.023 0.000 0.972 258 N HN 0.518 nan 8.380 nan 0.000 0.456 259 S N 0.364 116.094 115.700 0.050 0.000 2.652 259 S HA 0.356 4.830 4.470 0.008 0.000 0.270 259 S C 0.582 175.223 174.600 0.068 0.000 1.243 259 S CA -0.351 57.881 58.200 0.053 0.000 0.999 259 S CB 1.896 65.132 63.200 0.061 0.000 0.973 259 S HN 0.037 nan 8.310 nan 0.000 0.544 260 K N 0.184 120.618 120.400 0.056 0.000 2.331 260 K HA 0.726 5.051 4.320 0.008 0.000 0.238 260 K C -0.793 175.868 176.600 0.102 0.000 1.058 260 K CA -0.746 55.567 56.287 0.043 0.000 0.871 260 K CB 1.813 34.298 32.500 -0.025 0.000 1.292 260 K HN 0.490 nan 8.250 nan 0.000 0.470 261 T N 0.301 114.921 114.554 0.110 0.000 2.868 261 T HA 0.218 4.573 4.350 0.008 0.000 0.306 261 T C -0.282 174.488 174.700 0.117 0.000 1.224 261 T CA -0.688 61.524 62.100 0.186 0.000 1.012 261 T CB 1.032 70.135 68.868 0.390 0.000 1.221 261 T HN 0.476 nan 8.240 nan 0.000 0.499 262 N N 1.223 119.982 118.700 0.097 0.000 2.322 262 N HA 0.139 4.884 4.740 0.008 0.000 0.194 262 N C 0.236 175.793 175.510 0.077 0.000 1.126 262 N CA 0.010 53.096 53.050 0.060 0.000 0.845 262 N CB 0.238 38.749 38.487 0.040 0.000 0.976 262 N HN 0.485 nan 8.380 nan 0.000 0.475 263 I N 1.886 122.536 120.570 0.133 0.000 2.692 263 I HA -0.014 4.161 4.170 0.008 0.000 0.284 263 I C 0.420 176.621 176.117 0.140 0.000 1.159 263 I CA -0.015 61.363 61.300 0.130 0.000 1.423 263 I CB 0.127 38.212 38.000 0.142 0.000 1.380 263 I HN -0.113 nan 8.210 nan 0.000 0.580 264 N N 6.586 125.341 118.700 0.091 0.000 2.439 264 N HA 0.098 4.843 4.740 0.008 0.000 0.243 264 N C 1.004 176.585 175.510 0.119 0.000 1.088 264 N CA -0.162 52.934 53.050 0.076 0.000 0.940 264 N CB 0.799 39.301 38.487 0.025 0.000 1.180 264 N HN 0.456 nan 8.380 nan 0.000 0.505 265 E N 1.409 121.697 120.200 0.148 0.000 2.187 265 E HA -0.188 4.167 4.350 0.008 0.000 0.199 265 E C 1.214 177.919 176.600 0.175 0.000 1.004 265 E CA 0.948 57.461 56.400 0.188 0.000 0.813 265 E CB 0.061 29.821 29.700 0.101 0.000 0.736 265 E HN 0.611 nan 8.360 nan 0.000 0.468 266 I N 0.777 121.399 120.570 0.087 0.000 2.454 266 I HA -0.205 3.970 4.170 0.008 0.000 0.254 266 I C 2.238 178.445 176.117 0.150 0.000 1.156 266 I CA 0.776 62.126 61.300 0.084 0.000 1.433 266 I CB -0.173 37.846 38.000 0.032 0.000 1.082 266 I HN 0.050 nan 8.210 nan 0.000 0.432 267 A N 0.266 123.185 122.820 0.164 0.000 2.251 267 A HA 0.143 4.467 4.320 0.008 0.000 0.209 267 A C 2.115 179.893 177.584 0.323 0.000 1.187 267 A CA 0.152 52.343 52.037 0.256 0.000 0.823 267 A CB -0.528 18.553 19.000 0.135 0.000 0.846 267 A HN 0.335 nan 8.150 nan 0.000 0.486 268 I N -0.414 120.315 120.570 0.265 0.000 2.286 268 I HA -0.219 3.956 4.170 0.008 0.000 0.248 268 I C 2.418 178.631 176.117 0.159 0.000 1.115 268 I CA 1.716 63.152 61.300 0.227 0.000 1.392 268 I CB -0.329 37.835 38.000 0.273 0.000 1.065 268 I HN 0.246 nan 8.210 nan 0.000 0.418 269 T N -0.440 114.221 114.554 0.178 0.000 2.857 269 T HA -0.190 4.164 4.350 0.008 0.000 0.266 269 T C 1.805 176.524 174.700 0.032 0.000 1.048 269 T CA 1.168 63.332 62.100 0.108 0.000 1.139 269 T CB -0.135 68.818 68.868 0.142 0.000 0.874 269 T HN 0.396 nan 8.240 nan 0.000 0.455 270 E N 0.698 120.921 120.200 0.038 0.000 2.152 270 E HA -0.031 4.324 4.350 0.008 0.000 0.192 270 E C 2.381 178.770 176.600 -0.352 0.000 0.983 270 E CA 0.728 57.050 56.400 -0.130 0.000 0.818 270 E CB -0.122 29.541 29.700 -0.062 0.000 0.758 270 E HN 0.456 nan 8.360 nan 0.000 0.467 271 A N 0.570 123.272 122.820 -0.197 0.000 1.902 271 A HA -0.199 4.126 4.320 0.008 0.000 0.217 271 A C 2.294 179.793 177.584 -0.142 0.000 1.181 271 A CA 1.889 53.810 52.037 -0.193 0.000 0.623 271 A CB -0.803 18.280 19.000 0.138 0.000 0.818 271 A HN 0.330 nan 8.150 nan 0.000 0.443 272 S N -0.798 114.858 115.700 -0.075 0.000 2.348 272 S HA -0.184 4.291 4.470 0.008 0.000 0.221 272 S C 2.263 176.806 174.600 -0.095 0.000 1.033 272 S CA 1.278 59.441 58.200 -0.061 0.000 1.010 272 S CB -0.358 62.820 63.200 -0.037 0.000 0.891 272 S HN 0.528 nan 8.310 nan 0.000 0.442 273 R N 0.904 121.329 120.500 -0.126 0.000 2.091 273 R HA 0.022 4.366 4.340 0.008 0.000 0.238 273 R C 2.389 178.548 176.300 -0.235 0.000 1.136 273 R CA 1.110 57.119 56.100 -0.152 0.000 0.959 273 R CB -1.461 28.751 30.300 -0.147 0.000 0.856 273 R HN 0.460 nan 8.270 nan 0.000 0.437 274 L N 0.275 121.308 121.223 -0.316 0.000 1.989 274 L HA -0.205 4.139 4.340 0.008 0.000 0.211 274 L C 2.497 179.210 176.870 -0.261 0.000 1.071 274 L CA 1.362 55.946 54.840 -0.426 0.000 0.749 274 L CB -0.531 41.268 42.059 -0.434 0.000 0.890 274 L HN -0.032 nan 8.230 nan 0.000 0.431 275 V N -0.332 119.525 119.914 -0.095 0.000 2.407 275 V HA -0.295 3.830 4.120 0.008 0.000 0.248 275 V C 2.418 178.575 176.094 0.105 0.000 1.055 275 V CA 1.976 64.321 62.300 0.075 0.000 1.049 275 V CB -0.517 31.340 31.823 0.056 0.000 0.662 275 V HN 0.524 nan 8.190 nan 0.000 0.455 276 E N 0.151 120.351 120.200 -0.000 0.000 2.051 276 E HA -0.197 4.158 4.350 0.008 0.000 0.192 276 E C 2.189 178.785 176.600 -0.006 0.000 0.991 276 E CA 1.869 58.268 56.400 -0.001 0.000 0.799 276 E CB -0.043 29.635 29.700 -0.036 0.000 0.748 276 E HN 0.392 nan 8.360 nan 0.000 0.449 277 V N 0.636 120.498 119.914 -0.088 0.000 2.216 277 V HA -0.253 3.872 4.120 0.008 0.000 0.243 277 V C 2.200 178.330 176.094 0.060 0.000 1.044 277 V CA 2.123 64.364 62.300 -0.099 0.000 0.995 277 V CB -0.811 30.841 31.823 -0.285 0.000 0.633 277 V HN 0.365 nan 8.190 nan 0.000 0.446 278 F N 1.183 121.181 119.950 0.080 0.000 2.120 278 F HA -0.272 4.260 4.527 0.007 0.000 0.300 278 F C 2.774 178.641 175.800 0.112 0.000 1.095 278 F CA 1.483 59.574 58.000 0.151 0.000 1.249 278 F CB -0.462 38.693 39.000 0.259 0.000 0.995 278 F HN 0.363 nan 8.300 nan 0.000 0.480 279 S N -0.327 115.570 115.700 0.329 0.000 2.436 279 S HA 0.137 4.612 4.470 0.008 0.000 0.228 279 S C 1.794 176.348 174.600 -0.077 0.000 1.014 279 S CA 0.691 58.852 58.200 -0.065 0.000 0.950 279 S CB -0.002 63.261 63.200 0.105 0.000 0.784 279 S HN 0.607 nan 8.310 nan 0.000 0.504 280 G N 1.072 109.878 108.800 0.011 0.000 2.148 280 G HA2 -0.201 3.764 3.960 0.008 0.000 0.254 280 G HA3 -0.201 3.764 3.960 0.008 0.000 0.254 280 G C -0.203 174.688 174.900 -0.015 0.000 0.981 280 G CA 0.267 45.362 45.100 -0.009 0.000 0.670 280 G HN 0.505 nan 8.290 nan 0.000 0.528 281 K N 1.176 121.573 120.400 -0.005 0.000 2.334 281 K HA 0.373 4.698 4.320 0.008 0.000 0.265 281 K C 0.788 177.387 176.600 -0.001 0.000 1.039 281 K CA -0.578 55.707 56.287 -0.004 0.000 0.920 281 K CB 0.972 33.474 32.500 0.004 0.000 1.160 281 K HN 0.459 nan 8.250 nan 0.000 0.451 282 R N 2.262 122.757 120.500 -0.008 0.000 2.590 282 R HA 0.225 4.570 4.340 0.008 0.000 0.274 282 R C 0.881 177.174 176.300 -0.012 0.000 1.061 282 R CA -0.156 55.937 56.100 -0.011 0.000 1.081 282 R CB 0.105 30.398 30.300 -0.013 0.000 0.984 282 R HN 0.597 nan 8.270 nan 0.000 0.448 283 I N -1.351 119.209 120.570 -0.016 0.000 2.498 283 I HA 0.362 4.537 4.170 0.008 0.000 0.301 283 I C 0.319 176.422 176.117 -0.024 0.000 0.984 283 I CA -0.913 60.374 61.300 -0.020 0.000 1.204 283 I CB 1.950 39.934 38.000 -0.027 0.000 1.362 283 I HN 0.553 nan 8.210 nan 0.000 0.471 284 S N 3.747 119.432 115.700 -0.026 0.000 2.584 284 S HA 0.360 4.834 4.470 0.008 0.000 0.270 284 S C 1.163 175.742 174.600 -0.035 0.000 1.346 284 S CA -0.199 57.984 58.200 -0.028 0.000 1.018 284 S CB 1.470 64.654 63.200 -0.027 0.000 0.899 284 S HN 0.962 nan 8.310 nan 0.000 0.542 285 A N 1.488 124.289 122.820 -0.032 0.000 2.067 285 A HA -0.093 4.232 4.320 0.008 0.000 0.219 285 A C 1.859 179.410 177.584 -0.054 0.000 1.158 285 A CA 1.263 53.279 52.037 -0.034 0.000 0.661 285 A CB -1.206 17.780 19.000 -0.023 0.000 0.801 285 A HN 1.029 nan 8.150 nan 0.000 0.452 286 N N -1.375 117.291 118.700 -0.057 0.000 2.280 286 N HA 0.024 4.768 4.740 0.008 0.000 0.192 286 N C 0.698 176.151 175.510 -0.094 0.000 1.109 286 N CA -0.429 52.576 53.050 -0.075 0.000 0.855 286 N CB -0.075 38.379 38.487 -0.055 0.000 0.974 286 N HN 0.337 nan 8.380 nan 0.000 0.482 287 R N 2.142 122.589 120.500 -0.087 0.000 2.488 287 R HA 0.057 4.402 4.340 0.008 0.000 0.317 287 R C -2.167 174.045 176.300 -0.145 0.000 0.941 287 R CA -1.146 54.898 56.100 -0.095 0.000 1.076 287 R CB 0.231 30.484 30.300 -0.078 0.000 0.917 287 R HN 0.091 nan 8.270 nan 0.000 0.407 288 P HA -0.205 nan 4.420 nan 0.000 0.263 288 P C 0.481 177.631 177.300 -0.251 0.000 1.162 288 P CA 0.493 63.486 63.100 -0.178 0.000 0.758 288 P CB 0.260 31.888 31.700 -0.120 0.000 0.773 289 I N 0.166 120.517 120.570 -0.365 0.000 3.765 289 I HA -0.281 3.894 4.170 0.008 0.000 0.162 289 I C 0.997 176.843 176.117 -0.453 0.000 0.353 289 I CA 1.638 62.626 61.300 -0.519 0.000 1.248 289 I CB -1.756 35.926 38.000 -0.531 0.000 1.086 289 I HN 0.369 nan 8.210 nan 0.000 0.235 290 V N -0.350 119.382 119.914 -0.302 0.000 3.432 290 V HA 0.475 4.599 4.120 0.008 0.000 0.290 290 V C 1.045 177.079 176.094 -0.100 0.000 1.591 290 V CA 0.626 62.835 62.300 -0.152 0.000 1.069 290 V CB 0.974 32.722 31.823 -0.125 0.000 0.892 290 V HN 0.384 nan 8.190 nan 0.000 0.436 291 G N -0.067 108.643 108.800 -0.149 0.000 2.507 291 G HA2 0.317 4.282 3.960 0.008 0.000 0.271 291 G HA3 0.317 4.282 3.960 0.008 0.000 0.271 291 G C 0.452 175.320 174.900 -0.054 0.000 1.189 291 G CA 0.509 45.551 45.100 -0.097 0.000 0.859 291 G HN 0.315 nan 8.290 nan 0.000 0.542 292 E N -0.038 120.153 120.200 -0.017 0.000 2.058 292 E HA -0.141 4.214 4.350 0.008 0.000 0.194 292 E C 1.319 177.945 176.600 0.043 0.000 0.997 292 E CA 1.878 58.296 56.400 0.029 0.000 0.801 292 E CB 0.105 29.814 29.700 0.014 0.000 0.746 292 E HN 0.469 nan 8.360 nan 0.000 0.450 293 D N -0.710 119.687 120.400 -0.005 0.000 2.340 293 D HA 0.021 4.666 4.640 0.008 0.000 0.217 293 D C 1.285 177.553 176.300 -0.054 0.000 1.081 293 D CA 0.072 54.072 54.000 0.000 0.000 0.842 293 D CB 0.544 41.339 40.800 -0.009 0.000 0.934 293 D HN 0.080 nan 8.370 nan 0.000 0.511 294 V N 0.134 119.944 119.914 -0.174 0.000 2.867 294 V HA -0.183 3.942 4.120 0.008 0.000 0.260 294 V C 1.437 177.275 176.094 -0.426 0.000 1.099 294 V CA 1.322 63.407 62.300 -0.359 0.000 1.122 294 V CB -0.690 30.792 31.823 -0.568 0.000 0.708 294 V HN 0.184 nan 8.190 nan 0.000 0.490 295 F N -1.066 118.894 119.950 0.017 0.000 2.695 295 F HA 0.197 4.728 4.527 0.007 0.000 0.303 295 F C 1.183 176.998 175.800 0.025 0.000 1.091 295 F CA 0.057 58.078 58.000 0.035 0.000 1.300 295 F CB 0.162 39.192 39.000 0.050 0.000 1.071 295 F HN -0.075 nan 8.300 nan 0.000 0.578 296 T N 1.471 116.108 114.554 0.138 0.000 2.743 296 T HA 0.231 4.586 4.350 0.008 0.000 0.293 296 T C -0.212 174.507 174.700 0.031 0.000 0.945 296 T CA -0.226 61.922 62.100 0.081 0.000 1.030 296 T CB 0.970 69.873 68.868 0.058 0.000 0.912 296 T HN 0.082 nan 8.240 nan 0.000 0.483 297 Q N 2.237 122.046 119.800 0.016 0.000 2.523 297 Q HA 0.248 4.593 4.340 0.008 0.000 0.251 297 Q C 0.559 176.525 176.000 -0.057 0.000 1.033 297 Q CA -0.305 55.479 55.803 -0.031 0.000 0.746 297 Q CB 0.730 29.439 28.738 -0.048 0.000 1.189 297 Q HN 0.678 nan 8.270 nan 0.000 0.508 298 T N 0.185 114.710 114.554 -0.048 0.000 2.942 298 T HA -0.032 4.322 4.350 0.008 0.000 0.265 298 T C 1.406 176.063 174.700 -0.072 0.000 1.062 298 T CA 1.151 63.222 62.100 -0.047 0.000 1.139 298 T CB 0.265 69.115 68.868 -0.029 0.000 0.883 298 T HN 0.540 nan 8.240 nan 0.000 0.468 299 A N 1.198 123.962 122.820 -0.092 0.000 2.095 299 A HA 0.485 4.810 4.320 0.008 0.000 0.212 299 A C 1.711 179.178 177.584 -0.195 0.000 1.162 299 A CA 0.262 52.235 52.037 -0.106 0.000 0.753 299 A CB -0.495 18.459 19.000 -0.076 0.000 0.840 299 A HN 0.432 nan 8.150 nan 0.000 0.468 300 G N 0.760 109.372 108.800 -0.314 0.000 2.428 300 G HA2 0.417 4.382 3.960 0.008 0.000 0.290 300 G HA3 0.417 4.382 3.960 0.008 0.000 0.290 300 G C -0.103 174.498 174.900 -0.497 0.000 0.996 300 G CA 0.235 44.917 45.100 -0.696 0.000 1.406 300 G HN 0.178 nan 8.290 nan 0.000 0.445 311 L N -0.922 120.369 121.223 0.114 0.000 2.046 311 L HA 0.092 4.436 4.340 0.008 0.000 0.208 311 L C 0.714 177.541 176.870 -0.072 0.000 1.077 311 L CA 1.384 56.244 54.840 0.034 0.000 0.747 311 L CB -0.148 41.978 42.059 0.112 0.000 0.896 311 L HN 0.579 nan 8.230 nan 0.000 0.432 312 Y N 0.074 120.390 120.300 0.027 0.000 2.897 312 Y HA 0.450 5.005 4.550 0.008 0.000 0.372 312 Y C 0.603 176.528 175.900 0.042 0.000 1.034 312 Y CA -1.004 57.114 58.100 0.032 0.000 1.627 312 Y CB -0.411 38.067 38.460 0.031 0.000 1.474 312 Y HN -0.056 nan 8.280 nan 0.000 0.517 313 A N 1.032 123.926 122.820 0.124 0.000 2.354 313 A HA 0.363 4.687 4.320 0.008 0.000 0.281 313 A C -0.085 177.556 177.584 0.096 0.000 1.174 313 A CA -0.334 51.766 52.037 0.106 0.000 0.828 313 A CB 0.012 19.054 19.000 0.070 0.000 1.099 313 A HN 0.530 nan 8.150 nan 0.000 0.516 314 N N 1.909 120.681 118.700 0.121 0.000 2.417 314 N HA 0.534 5.279 4.740 0.008 0.000 0.300 314 N C -2.158 173.428 175.510 0.128 0.000 1.102 314 N CA -1.823 51.298 53.050 0.119 0.000 0.886 314 N CB 1.716 40.286 38.487 0.139 0.000 1.203 314 N HN 0.221 nan 8.380 nan 0.000 0.496 315 P HA 0.072 nan 4.420 nan 0.000 0.236 315 P C -0.585 176.823 177.300 0.180 0.000 1.172 315 P CA 0.960 64.129 63.100 0.116 0.000 0.759 315 P CB 0.102 31.861 31.700 0.099 0.000 0.843 316 I N 0.226 120.945 120.570 0.248 0.000 2.313 316 I HA 0.157 4.332 4.170 0.008 0.000 0.286 316 I C -0.079 176.364 176.117 0.543 0.000 1.091 316 I CA -0.427 61.138 61.300 0.442 0.000 1.216 316 I CB 0.237 38.434 38.000 0.328 0.000 1.434 316 I HN -0.227 nan 8.210 nan 0.000 0.487 317 L N 7.631 129.101 121.223 0.412 0.000 2.334 317 L HA 0.456 4.801 4.340 0.008 0.000 0.275 317 L C -1.184 175.674 176.870 -0.019 0.000 1.036 317 L CA -1.627 53.333 54.840 0.201 0.000 0.807 317 L CB 1.222 43.300 42.059 0.031 0.000 1.231 317 L HN 0.220 nan 8.230 nan 0.000 0.438 318 P HA -0.224 nan 4.420 nan 0.000 0.216 318 P C 0.801 177.881 177.300 -0.367 0.000 1.153 318 P CA 1.531 63.964 63.100 -1.113 0.000 0.858 318 P CB 0.140 31.233 31.700 -1.011 0.000 0.789 319 E N 0.643 120.701 120.200 -0.237 0.000 2.358 319 E HA -0.161 4.194 4.350 0.008 0.000 0.195 319 E C 2.141 178.647 176.600 -0.157 0.000 1.010 319 E CA 0.484 56.798 56.400 -0.144 0.000 0.856 319 E CB -0.911 28.722 29.700 -0.111 0.000 0.795 319 E HN 0.269 nan 8.360 nan 0.000 0.504 320 R N 0.324 120.670 120.500 -0.257 0.000 2.148 320 R HA -0.049 4.296 4.340 0.008 0.000 0.227 320 R C 0.650 176.590 176.300 -0.600 0.000 1.103 320 R CA 1.056 56.872 56.100 -0.473 0.000 0.983 320 R CB -0.115 29.762 30.300 -0.705 0.000 0.874 320 R HN 0.146 nan 8.270 nan 0.000 0.451 321 F N -0.362 119.607 119.950 0.032 0.000 2.708 321 F HA 0.376 4.908 4.527 0.007 0.000 0.300 321 F C 0.990 176.816 175.800 0.044 0.000 1.118 321 F CA 0.149 58.191 58.000 0.070 0.000 1.307 321 F CB 1.253 40.340 39.000 0.145 0.000 0.986 321 F HN 0.166 nan 8.300 nan 0.000 0.522 322 G N 1.468 110.318 108.800 0.085 0.000 2.225 322 G HA2 -0.285 3.680 3.960 0.008 0.000 0.264 322 G HA3 -0.285 3.680 3.960 0.008 0.000 0.264 322 G C 0.078 175.004 174.900 0.045 0.000 1.060 322 G CA -0.061 45.076 45.100 0.062 0.000 0.833 322 G HN 0.439 nan 8.290 nan 0.000 0.498 323 R N -0.347 120.149 120.500 -0.006 0.000 2.912 323 R HA 0.631 4.976 4.340 0.008 0.000 0.262 323 R C 0.974 177.207 176.300 -0.112 0.000 1.057 323 R CA -0.505 55.566 56.100 -0.048 0.000 0.981 323 R CB 0.632 30.896 30.300 -0.059 0.000 1.201 323 R HN 0.095 nan 8.270 nan 0.000 0.484 324 K N 0.624 120.967 120.400 -0.095 0.000 3.213 324 K HA -0.332 3.993 4.320 0.008 0.000 0.266 324 K C -0.961 175.595 176.600 -0.074 0.000 0.911 324 K CA 1.686 57.920 56.287 -0.089 0.000 0.684 324 K CB -1.017 31.403 32.500 -0.135 0.000 1.402 324 K HN 0.892 nan 8.250 nan 0.000 0.465 325 R N 0.000 120.470 120.500 -0.051 0.000 2.786 325 R HA 0.000 4.345 4.340 0.008 0.000 0.208 325 R CA 0.000 56.076 56.100 -0.040 0.000 0.921 325 R CB 0.000 nan 30.300 nan 0.000 0.687 325 R HN 0.000 nan 8.270 nan 0.000 0.535