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 3ble_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 QXXXXXXXXX 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 0.000 176.336 176.300 0.060 0.000 0.893 7 R CA 0.000 56.127 56.100 0.045 0.000 0.921 7 R CB 0.000 30.321 30.300 0.035 0.000 0.687 8 L N 3.430 124.694 121.223 0.068 0.000 2.453 8 L HA 0.226 4.540 4.340 -0.044 0.000 0.272 8 L C 0.071 177.001 176.870 0.100 0.000 1.182 8 L CA 0.151 55.038 54.840 0.077 0.000 0.858 8 L CB 0.724 42.832 42.059 0.081 0.000 1.120 8 L HN 0.244 nan 8.230 nan 0.000 0.474 9 E N 3.564 123.839 120.200 0.125 0.000 2.283 9 E HA 0.440 4.764 4.350 -0.044 0.000 0.271 9 E C -0.818 175.854 176.600 0.120 0.000 1.031 9 E CA -0.728 55.752 56.400 0.133 0.000 0.868 9 E CB 2.021 31.832 29.700 0.187 0.000 1.094 9 E HN 0.274 nan 8.360 nan 0.000 0.401 10 I N 2.849 123.472 120.570 0.088 0.000 2.436 10 I HA 0.252 4.396 4.170 -0.044 0.000 0.289 10 I C -0.452 175.679 176.117 0.023 0.000 1.010 10 I CA -0.573 60.767 61.300 0.068 0.000 1.098 10 I CB 1.306 39.340 38.000 0.056 0.000 1.266 10 I HN 0.416 nan 8.210 nan 0.000 0.434 11 L N 6.139 127.346 121.223 -0.026 0.000 2.287 11 L HA 0.413 4.726 4.340 -0.044 0.000 0.287 11 L C -0.307 176.476 176.870 -0.145 0.000 1.022 11 L CA -0.261 54.480 54.840 -0.165 0.000 0.814 11 L CB 1.391 43.134 42.059 -0.527 0.000 1.217 11 L HN 0.604 nan 8.230 nan 0.000 0.420 12 D N 4.021 124.373 120.400 -0.080 0.000 2.210 12 D HA 0.179 4.793 4.640 -0.044 0.000 0.249 12 D C 0.377 176.649 176.300 -0.047 0.000 1.078 12 D CA -0.310 53.663 54.000 -0.045 0.000 0.875 12 D CB 2.168 42.967 40.800 -0.002 0.000 1.175 12 D HN 0.439 nan 8.370 nan 0.000 0.440 13 V N 1.032 120.931 119.914 -0.025 0.000 3.159 13 V HA 0.128 4.221 4.120 -0.044 0.000 0.333 13 V C 1.544 177.670 176.094 0.052 0.000 1.424 13 V CA -0.136 62.176 62.300 0.020 0.000 1.125 13 V CB -0.099 31.764 31.823 0.065 0.000 1.075 13 V HN 0.498 nan 8.190 nan 0.000 0.482 14 T N 1.961 116.539 114.554 0.040 0.000 2.665 14 T HA -0.165 4.158 4.350 -0.044 0.000 0.268 14 T C 1.756 176.527 174.700 0.120 0.000 1.035 14 T CA 2.589 64.732 62.100 0.072 0.000 1.151 14 T CB -0.340 68.552 68.868 0.041 0.000 0.862 14 T HN 0.501 nan 8.240 nan 0.000 0.438 15 L N 0.114 121.371 121.223 0.058 0.000 2.109 15 L HA 0.000 4.314 4.340 -0.044 0.000 0.207 15 L C 2.940 179.915 176.870 0.175 0.000 1.086 15 L CA 1.088 55.972 54.840 0.074 0.000 0.760 15 L CB -0.475 41.566 42.059 -0.031 0.000 0.910 15 L HN 0.146 nan 8.230 nan 0.000 0.437 16 R N 0.225 120.801 120.500 0.128 0.000 2.052 16 R HA -0.164 4.150 4.340 -0.044 0.000 0.226 16 R C 1.920 178.300 176.300 0.132 0.000 1.145 16 R CA 1.752 57.926 56.100 0.123 0.000 0.952 16 R CB -0.266 30.091 30.300 0.095 0.000 0.847 16 R HN 0.210 nan 8.270 nan 0.000 0.431 17 D N -0.430 120.049 120.400 0.132 0.000 2.178 17 D HA -0.061 4.553 4.640 -0.044 0.000 0.202 17 D C 1.677 178.056 176.300 0.132 0.000 0.974 17 D CA 1.291 55.369 54.000 0.130 0.000 0.841 17 D CB -0.266 40.615 40.800 0.135 0.000 0.953 17 D HN 0.468 nan 8.370 nan 0.000 0.478 18 G N 0.375 109.285 108.800 0.184 0.000 2.422 18 G HA2 -0.281 3.653 3.960 -0.044 0.000 0.218 18 G HA3 -0.281 3.653 3.960 -0.044 0.000 0.218 18 G C 1.638 176.593 174.900 0.091 0.000 1.146 18 G CA 0.740 45.959 45.100 0.198 0.000 0.769 18 G HN 0.239 nan 8.290 nan 0.000 0.547 19 E N 0.425 120.720 120.200 0.158 0.000 2.267 19 E HA -0.088 4.235 4.350 -0.044 0.000 0.197 19 E C 2.484 179.099 176.600 0.026 0.000 0.998 19 E CA 1.010 57.453 56.400 0.072 0.000 0.830 19 E CB -0.138 29.651 29.700 0.148 0.000 0.751 19 E HN 0.613 nan 8.360 nan 0.000 0.491 20 Q N -0.816 119.013 119.800 0.049 0.000 2.302 20 Q HA 0.070 4.384 4.340 -0.044 0.000 0.202 20 Q C 0.139 176.148 176.000 0.015 0.000 0.936 20 Q CA 0.634 56.458 55.803 0.036 0.000 0.886 20 Q CB 0.385 29.158 28.738 0.059 0.000 0.986 20 Q HN 0.107 nan 8.270 nan 0.000 0.487 21 T N 1.823 116.382 114.554 0.009 0.000 2.946 21 T HA -0.015 4.309 4.350 -0.044 0.000 0.311 21 T C 0.179 174.861 174.700 -0.030 0.000 1.063 21 T CA -0.121 61.977 62.100 -0.004 0.000 1.139 21 T CB 0.579 69.444 68.868 -0.005 0.000 0.994 21 T HN 0.181 nan 8.240 nan 0.000 0.547 22 R N 1.505 121.992 120.500 -0.021 0.000 2.538 22 R HA 0.204 4.517 4.340 -0.044 0.000 0.282 22 R C 1.406 177.680 176.300 -0.043 0.000 1.009 22 R CA 1.181 57.264 56.100 -0.028 0.000 1.063 22 R CB -0.426 29.863 30.300 -0.019 0.000 0.945 22 R HN 1.044 nan 8.270 nan 0.000 0.414 23 G N 2.460 111.231 108.800 -0.049 0.000 2.168 23 G HA2 -0.263 3.671 3.960 -0.044 0.000 0.263 23 G HA3 -0.263 3.671 3.960 -0.044 0.000 0.263 23 G C -0.206 174.635 174.900 -0.098 0.000 0.977 23 G CA 0.295 45.359 45.100 -0.059 0.000 0.659 23 G HN 0.511 nan 8.290 nan 0.000 0.533 24 V N 0.930 120.764 119.914 -0.134 0.000 2.513 24 V HA 0.831 4.924 4.120 -0.044 0.000 0.299 24 V C 0.245 176.163 176.094 -0.294 0.000 1.035 24 V CA 0.055 62.202 62.300 -0.255 0.000 0.889 24 V CB 1.865 33.507 31.823 -0.302 0.000 0.988 24 V HN 1.326 nan 8.190 nan 0.000 0.440 25 S N 4.145 119.607 115.700 -0.395 0.000 2.616 25 S HA 0.631 5.075 4.470 -0.044 0.000 0.276 25 S C -1.182 173.243 174.600 -0.291 0.000 1.159 25 S CA -0.647 57.386 58.200 -0.278 0.000 1.000 25 S CB 0.458 63.587 63.200 -0.117 0.000 1.117 25 S HN 0.314 nan 8.310 nan 0.000 0.464 26 F N 2.855 122.800 119.950 -0.009 0.000 2.385 26 F HA 0.601 5.101 4.527 -0.044 0.000 0.336 26 F C 1.456 177.218 175.800 -0.063 0.000 1.100 26 F CA -0.406 57.566 58.000 -0.048 0.000 1.116 26 F CB 1.686 40.661 39.000 -0.041 0.000 1.166 26 F HN 0.802 nan 8.300 nan 0.000 0.511 27 S N 0.546 116.296 115.700 0.084 0.000 2.645 27 S HA 0.159 4.603 4.470 -0.044 0.000 0.266 27 S C 0.982 175.580 174.600 -0.004 0.000 1.258 27 S CA -0.481 57.724 58.200 0.008 0.000 0.990 27 S CB 1.200 64.368 63.200 -0.053 0.000 0.967 27 S HN 0.668 nan 8.310 nan 0.000 0.556 28 T N 1.880 116.427 114.554 -0.012 0.000 2.684 28 T HA -0.110 4.214 4.350 -0.044 0.000 0.267 28 T C 2.088 176.745 174.700 -0.072 0.000 1.036 28 T CA 2.001 64.089 62.100 -0.020 0.000 1.148 28 T CB -0.767 68.096 68.868 -0.009 0.000 0.863 28 T HN 0.629 nan 8.240 nan 0.000 0.436 29 S N 0.868 116.509 115.700 -0.098 0.000 2.370 29 S HA -0.127 4.316 4.470 -0.044 0.000 0.226 29 S C 2.116 176.579 174.600 -0.227 0.000 1.033 29 S CA 1.200 59.317 58.200 -0.140 0.000 1.011 29 S CB -0.284 62.840 63.200 -0.127 0.000 0.852 29 S HN 0.578 nan 8.310 nan 0.000 0.457 30 E N 0.866 120.870 120.200 -0.326 0.000 2.058 30 E HA -0.137 4.187 4.350 -0.044 0.000 0.194 30 E C 2.234 178.630 176.600 -0.340 0.000 0.997 30 E CA 0.977 57.049 56.400 -0.547 0.000 0.801 30 E CB -0.048 29.310 29.700 -0.570 0.000 0.746 30 E HN 0.352 nan 8.360 nan 0.000 0.450 31 K N 0.613 120.874 120.400 -0.231 0.000 2.057 31 K HA -0.137 4.157 4.320 -0.044 0.000 0.207 31 K C 2.304 178.792 176.600 -0.188 0.000 1.049 31 K CA 0.760 56.910 56.287 -0.228 0.000 0.931 31 K CB -0.274 32.173 32.500 -0.088 0.000 0.714 31 K HN 0.190 nan 8.250 nan 0.000 0.440 32 L N 1.309 122.431 121.223 -0.169 0.000 1.989 32 L HA -0.274 4.040 4.340 -0.044 0.000 0.211 32 L C 2.250 178.954 176.870 -0.278 0.000 1.071 32 L CA 1.710 56.418 54.840 -0.221 0.000 0.749 32 L CB -0.447 41.492 42.059 -0.199 0.000 0.890 32 L HN 0.275 nan 8.230 nan 0.000 0.431 33 N N 0.049 118.632 118.700 -0.195 0.000 2.036 33 N HA -0.253 4.461 4.740 -0.044 0.000 0.195 33 N C 1.804 177.287 175.510 -0.044 0.000 1.037 33 N CA 1.901 54.891 53.050 -0.100 0.000 0.855 33 N CB -0.198 38.308 38.487 0.032 0.000 1.033 33 N HN 0.309 nan 8.380 nan 0.000 0.423 34 I N 0.237 120.777 120.570 -0.051 0.000 2.179 34 I HA -0.248 3.896 4.170 -0.044 0.000 0.242 34 I C 2.397 178.503 176.117 -0.019 0.000 1.088 34 I CA 1.113 62.396 61.300 -0.028 0.000 1.357 34 I CB -0.451 37.454 38.000 -0.157 0.000 1.051 34 I HN 0.280 nan 8.210 nan 0.000 0.409 35 A N 0.782 123.544 122.820 -0.097 0.000 1.908 35 A HA -0.252 4.042 4.320 -0.044 0.000 0.218 35 A C 2.316 179.860 177.584 -0.067 0.000 1.181 35 A CA 1.790 53.794 52.037 -0.056 0.000 0.627 35 A CB -0.516 18.453 19.000 -0.052 0.000 0.818 35 A HN 0.327 nan 8.150 nan 0.000 0.445 36 K N -1.726 118.499 120.400 -0.292 0.000 2.032 36 K HA -0.155 4.138 4.320 -0.044 0.000 0.209 36 K C 1.829 178.417 176.600 -0.020 0.000 1.048 36 K CA 1.695 57.774 56.287 -0.346 0.000 0.927 36 K CB -0.374 31.786 32.500 -0.567 0.000 0.712 36 K HN 0.494 nan 8.250 nan 0.000 0.441 37 F N 1.894 121.793 119.950 -0.084 0.000 2.102 37 F HA -0.173 4.327 4.527 -0.044 0.000 0.298 37 F C 1.896 177.703 175.800 0.011 0.000 1.105 37 F CA 1.286 59.273 58.000 -0.021 0.000 1.239 37 F CB -0.148 38.837 39.000 -0.025 0.000 0.991 37 F HN -0.089 nan 8.300 nan 0.000 0.474 38 L N -0.387 120.935 121.223 0.164 0.000 2.012 38 L HA -0.272 4.042 4.340 -0.044 0.000 0.210 38 L C 2.425 179.309 176.870 0.024 0.000 1.073 38 L CA 1.431 56.331 54.840 0.100 0.000 0.748 38 L CB -0.859 41.259 42.059 0.098 0.000 0.891 38 L HN 0.226 nan 8.230 nan 0.000 0.431 39 L N -1.240 120.019 121.223 0.059 0.000 2.068 39 L HA -0.151 4.163 4.340 -0.044 0.000 0.204 39 L C 2.664 179.554 176.870 0.033 0.000 1.076 39 L CA 1.154 56.041 54.840 0.078 0.000 0.753 39 L CB -0.382 41.789 42.059 0.187 0.000 0.910 39 L HN 0.303 nan 8.230 nan 0.000 0.439 40 Q N -0.466 119.348 119.800 0.023 0.000 2.204 40 Q HA -0.105 4.209 4.340 -0.044 0.000 0.198 40 Q C 2.014 177.917 176.000 -0.161 0.000 0.946 40 Q CA 0.924 56.714 55.803 -0.022 0.000 0.859 40 Q CB 0.250 29.024 28.738 0.059 0.000 0.946 40 Q HN 0.255 nan 8.270 nan 0.000 0.474 41 K N 0.758 120.925 120.400 -0.389 0.000 2.108 41 K HA 0.094 4.388 4.320 -0.044 0.000 0.204 41 K C 1.826 178.182 176.600 -0.406 0.000 1.036 41 K CA 0.422 56.355 56.287 -0.590 0.000 0.965 41 K CB -0.195 31.414 32.500 -1.486 0.000 0.804 41 K HN -0.006 nan 8.250 nan 0.000 0.454 42 L N 0.718 121.706 121.223 -0.393 0.000 2.201 42 L HA -0.110 4.204 4.340 -0.044 0.000 0.212 42 L C -0.053 176.796 176.870 -0.036 0.000 1.105 42 L CA 0.830 55.615 54.840 -0.091 0.000 0.775 42 L CB -0.162 41.924 42.059 0.046 0.000 0.913 42 L HN 0.514 nan 8.230 nan 0.000 0.440 43 N N -0.136 118.529 118.700 -0.057 0.000 2.783 43 N HA -0.163 4.551 4.740 -0.044 0.000 0.247 43 N C -0.313 175.209 175.510 0.020 0.000 1.089 43 N CA 0.733 53.775 53.050 -0.013 0.000 0.690 43 N CB -1.492 36.990 38.487 -0.008 0.000 0.991 43 N HN 0.218 nan 8.380 nan 0.000 0.552 44 V N -2.683 117.247 119.914 0.027 0.000 2.924 44 V HA 0.284 4.378 4.120 -0.044 0.000 0.305 44 V C 1.537 177.651 176.094 0.033 0.000 1.073 44 V CA 0.156 62.478 62.300 0.037 0.000 1.098 44 V CB 1.201 33.045 31.823 0.036 0.000 1.000 44 V HN 0.168 nan 8.190 nan 0.000 0.484 45 D N 2.547 122.968 120.400 0.034 0.000 2.097 45 D HA -0.032 4.581 4.640 -0.044 0.000 0.195 45 D C 0.757 177.069 176.300 0.020 0.000 0.989 45 D CA 1.742 55.759 54.000 0.029 0.000 0.827 45 D CB 0.243 41.067 40.800 0.039 0.000 0.966 45 D HN 0.644 nan 8.370 nan 0.000 0.456 46 R N -0.782 119.725 120.500 0.011 0.000 2.774 46 R HA 0.516 4.830 4.340 -0.044 0.000 0.272 46 R C -1.046 175.252 176.300 -0.002 0.000 1.000 46 R CA -0.786 55.317 56.100 0.005 0.000 0.906 46 R CB 2.870 33.165 30.300 -0.009 0.000 1.227 46 R HN -0.143 nan 8.270 nan 0.000 0.468 47 V N -2.047 117.876 119.914 0.015 0.000 2.588 47 V HA 0.542 4.636 4.120 -0.044 0.000 0.304 47 V C -0.625 175.482 176.094 0.021 0.000 1.042 47 V CA -0.767 61.542 62.300 0.015 0.000 0.877 47 V CB 1.805 33.655 31.823 0.044 0.000 0.996 47 V HN 0.820 nan 8.190 nan 0.000 0.425 48 E N 3.723 123.928 120.200 0.009 0.000 2.046 48 E HA 0.437 4.761 4.350 -0.044 0.000 0.279 48 E C 0.630 177.264 176.600 0.057 0.000 0.989 48 E CA -0.406 56.017 56.400 0.039 0.000 0.798 48 E CB 1.411 31.133 29.700 0.037 0.000 1.086 48 E HN 0.926 nan 8.360 nan 0.000 0.399 49 I N 1.231 121.846 120.570 0.074 0.000 3.783 49 I HA 0.506 4.650 4.170 -0.044 0.000 0.310 49 I C 0.359 176.540 176.117 0.108 0.000 1.274 49 I CA -0.179 61.170 61.300 0.082 0.000 1.294 49 I CB 0.558 38.608 38.000 0.082 0.000 1.051 49 I HN 0.318 nan 8.210 nan 0.000 0.435 50 A N 0.200 123.084 122.820 0.108 0.000 2.540 50 A HA 0.740 5.034 4.320 -0.044 0.000 0.291 50 A C -1.080 176.518 177.584 0.024 0.000 1.083 50 A CA -0.488 51.610 52.037 0.102 0.000 0.650 50 A CB 1.075 20.182 19.000 0.179 0.000 1.292 50 A HN 0.074 nan 8.150 nan 0.000 0.435 51 S N 0.238 115.911 115.700 -0.045 0.000 2.473 51 S HA 0.678 5.121 4.470 -0.044 0.000 0.307 51 S C 0.314 174.670 174.600 -0.406 0.000 1.094 51 S CA 0.099 58.218 58.200 -0.134 0.000 1.070 51 S CB 1.466 64.675 63.200 0.015 0.000 1.019 51 S HN 1.713 nan 8.310 nan 0.000 0.480 52 A N 2.782 125.276 122.820 -0.543 0.000 2.520 52 A HA 0.409 4.702 4.320 -0.044 0.000 0.235 52 A C 0.912 177.898 177.584 -0.996 0.000 1.065 52 A CA 0.124 51.462 52.037 -1.165 0.000 0.764 52 A CB -0.240 18.493 19.000 -0.445 0.000 1.002 52 A HN 1.057 nan 8.150 nan 0.000 0.502 53 R N -0.597 118.775 120.500 -1.879 0.000 3.989 53 R HA -0.245 4.069 4.340 -0.044 0.000 0.377 53 R C 1.001 177.143 176.300 -0.264 0.000 1.158 53 R CA 0.931 56.610 56.100 -0.703 0.000 1.035 53 R CB -2.860 27.297 30.300 -0.238 0.000 1.557 53 R HN 1.097 nan 8.270 nan 0.000 0.551 54 V N -2.007 117.742 119.914 -0.274 0.000 2.343 54 V HA -0.061 4.033 4.120 -0.044 0.000 0.247 54 V C 0.965 177.099 176.094 0.067 0.000 1.051 54 V CA 1.584 63.853 62.300 -0.052 0.000 1.036 54 V CB -0.316 31.497 31.823 -0.015 0.000 0.654 54 V HN 0.639 nan 8.190 nan 0.000 0.451 55 S N -2.576 113.245 115.700 0.202 0.000 2.718 55 S HA 0.311 4.754 4.470 -0.044 0.000 0.271 55 S C -0.974 173.807 174.600 0.301 0.000 0.999 55 S CA -1.095 57.237 58.200 0.219 0.000 0.899 55 S CB 0.907 64.186 63.200 0.131 0.000 1.148 55 S HN 0.461 nan 8.310 nan 0.000 0.463 56 K N 0.084 120.603 120.400 0.198 0.000 2.149 56 K HA 0.563 4.857 4.320 -0.044 0.000 0.245 56 K C 1.485 178.156 176.600 0.118 0.000 1.024 56 K CA 0.510 56.880 56.287 0.138 0.000 0.899 56 K CB -0.058 32.488 32.500 0.077 0.000 1.038 56 K HN 1.469 nan 8.250 nan 0.000 0.496 57 G N 0.848 109.693 108.800 0.077 0.000 3.909 57 G HA2 -0.398 3.536 3.960 -0.044 0.000 0.218 57 G HA3 -0.398 3.536 3.960 -0.044 0.000 0.218 57 G C 1.190 176.152 174.900 0.102 0.000 1.404 57 G CA 0.698 45.840 45.100 0.070 0.000 0.905 57 G HN 0.655 nan 8.290 nan 0.000 0.589 58 E N 0.882 121.184 120.200 0.169 0.000 2.110 58 E HA 0.114 4.438 4.350 -0.044 0.000 0.193 58 E C 2.522 179.286 176.600 0.273 0.000 0.988 58 E CA 1.641 58.183 56.400 0.237 0.000 0.804 58 E CB -0.356 29.525 29.700 0.301 0.000 0.745 58 E HN 0.589 nan 8.360 nan 0.000 0.458 59 L N 0.324 121.687 121.223 0.235 0.000 2.046 59 L HA -0.191 4.123 4.340 -0.044 0.000 0.208 59 L C 2.098 178.899 176.870 -0.115 0.000 1.077 59 L CA 1.743 56.500 54.840 -0.138 0.000 0.747 59 L CB -0.249 41.622 42.059 -0.312 0.000 0.896 59 L HN 0.262 nan 8.230 nan 0.000 0.432 60 E N -0.915 119.268 120.200 -0.028 0.000 2.077 60 E HA -0.208 4.116 4.350 -0.044 0.000 0.193 60 E C 1.930 178.533 176.600 0.005 0.000 0.989 60 E CA 1.830 58.218 56.400 -0.021 0.000 0.800 60 E CB -0.101 29.600 29.700 0.001 0.000 0.746 60 E HN 0.504 nan 8.360 nan 0.000 0.452 61 T N 0.942 115.521 114.554 0.042 0.000 2.684 61 T HA -0.137 4.187 4.350 -0.044 0.000 0.267 61 T C 2.114 176.849 174.700 0.059 0.000 1.036 61 T CA 1.166 63.298 62.100 0.053 0.000 1.148 61 T CB -0.219 68.697 68.868 0.081 0.000 0.863 61 T HN -0.021 nan 8.240 nan 0.000 0.436 62 V N 1.562 121.522 119.914 0.077 0.000 2.343 62 V HA -0.211 3.882 4.120 -0.044 0.000 0.247 62 V C 2.612 178.725 176.094 0.032 0.000 1.051 62 V CA 1.622 63.970 62.300 0.080 0.000 1.036 62 V CB -0.708 31.187 31.823 0.120 0.000 0.654 62 V HN 0.529 nan 8.190 nan 0.000 0.451 63 Q N -0.134 119.654 119.800 -0.021 0.000 2.084 63 Q HA -0.230 4.084 4.340 -0.044 0.000 0.202 63 Q C 2.357 178.368 176.000 0.018 0.000 0.978 63 Q CA 1.548 57.335 55.803 -0.028 0.000 0.844 63 Q CB -0.238 28.462 28.738 -0.063 0.000 0.898 63 Q HN 0.612 nan 8.270 nan 0.000 0.426 64 K N 0.428 120.845 120.400 0.029 0.000 2.097 64 K HA -0.099 4.195 4.320 -0.044 0.000 0.206 64 K C 2.028 178.693 176.600 0.108 0.000 1.049 64 K CA 1.000 57.319 56.287 0.053 0.000 0.933 64 K CB -0.079 32.440 32.500 0.033 0.000 0.717 64 K HN 0.226 nan 8.250 nan 0.000 0.442 65 I N 0.779 121.417 120.570 0.112 0.000 2.315 65 I HA -0.244 3.900 4.170 -0.044 0.000 0.248 65 I C 2.239 178.513 176.117 0.261 0.000 1.117 65 I CA 0.817 62.236 61.300 0.199 0.000 1.404 65 I CB -0.127 37.963 38.000 0.151 0.000 1.071 65 I HN 0.173 nan 8.210 nan 0.000 0.419 66 M N -0.002 119.681 119.600 0.138 0.000 2.175 66 M HA -0.149 4.304 4.480 -0.044 0.000 0.264 66 M C 2.073 178.405 176.300 0.053 0.000 1.063 66 M CA 1.557 56.904 55.300 0.079 0.000 1.119 66 M CB -1.188 31.429 32.600 0.029 0.000 1.377 66 M HN 0.209 nan 8.290 nan 0.000 0.415 67 E N -0.872 119.372 120.200 0.072 0.000 2.097 67 E HA -0.265 4.059 4.350 -0.044 0.000 0.196 67 E C 1.806 178.450 176.600 0.074 0.000 1.000 67 E CA 1.651 58.084 56.400 0.055 0.000 0.804 67 E CB -0.306 29.433 29.700 0.065 0.000 0.740 67 E HN 0.640 nan 8.360 nan 0.000 0.454 68 W N 1.313 122.608 121.300 -0.010 0.000 2.379 68 W HA -0.124 4.509 4.660 -0.044 0.000 0.307 68 W C 2.296 178.811 176.519 -0.007 0.000 1.200 68 W CA 1.816 59.158 57.345 -0.006 0.000 1.297 68 W CB -0.508 28.951 29.460 -0.002 0.000 1.140 68 W HN 0.013 nan 8.180 nan 0.000 0.507 69 A N 1.210 123.830 122.820 -0.335 0.000 1.917 69 A HA -0.141 4.153 4.320 -0.044 0.000 0.219 69 A C 2.175 179.481 177.584 -0.463 0.000 1.182 69 A CA 3.023 54.694 52.037 -0.609 0.000 0.633 69 A CB -1.615 17.273 19.000 -0.186 0.000 0.819 69 A HN 0.515 nan 8.150 nan 0.000 0.448 70 A N -1.286 121.378 122.820 -0.259 0.000 1.883 70 A HA -0.137 4.157 4.320 -0.044 0.000 0.217 70 A C 2.272 179.721 177.584 -0.224 0.000 1.186 70 A CA 2.359 54.283 52.037 -0.189 0.000 0.624 70 A CB -1.481 17.453 19.000 -0.110 0.000 0.822 70 A HN 0.422 nan 8.150 nan 0.000 0.444 71 T N -0.974 113.432 114.554 -0.246 0.000 2.869 71 T HA -0.131 4.193 4.350 -0.044 0.000 0.270 71 T C 1.481 176.015 174.700 -0.276 0.000 1.082 71 T CA 1.940 63.910 62.100 -0.216 0.000 1.123 71 T CB -0.132 68.638 68.868 -0.162 0.000 0.856 71 T HN 0.567 nan 8.240 nan 0.000 0.499 72 E N -0.223 119.709 120.200 -0.446 0.000 2.583 72 E HA 0.201 4.525 4.350 -0.044 0.000 0.213 72 E C 0.130 176.556 176.600 -0.291 0.000 0.989 72 E CA -0.049 56.116 56.400 -0.391 0.000 0.991 72 E CB 0.205 29.539 29.700 -0.611 0.000 1.040 72 E HN 0.139 nan 8.360 nan 0.000 0.481 73 Q N -0.881 118.767 119.800 -0.253 0.000 2.494 73 Q HA -0.185 4.129 4.340 -0.044 0.000 0.272 73 Q C -0.127 175.765 176.000 -0.179 0.000 1.145 73 Q CA 0.552 56.249 55.803 -0.177 0.000 0.943 73 Q CB -1.500 27.163 28.738 -0.124 0.000 1.338 73 Q HN 0.201 nan 8.270 nan 0.000 0.492 74 L N -1.065 120.007 121.223 -0.250 0.000 2.808 74 L HA 0.167 4.481 4.340 -0.044 0.000 0.246 74 L C 2.078 178.863 176.870 -0.142 0.000 1.153 74 L CA 1.301 56.021 54.840 -0.200 0.000 0.956 74 L CB -0.477 41.413 42.059 -0.281 0.000 1.270 74 L HN 0.509 nan 8.230 nan 0.000 0.528 75 T N -2.338 112.132 114.554 -0.140 0.000 2.649 75 T HA -0.291 4.032 4.350 -0.044 0.000 0.268 75 T C 1.411 176.082 174.700 -0.049 0.000 1.036 75 T CA 1.786 63.834 62.100 -0.086 0.000 1.157 75 T CB -0.283 68.535 68.868 -0.082 0.000 0.861 75 T HN 0.442 nan 8.240 nan 0.000 0.445 76 E N 0.612 120.780 120.200 -0.052 0.000 2.516 76 E HA 0.039 4.363 4.350 -0.044 0.000 0.199 76 E C 2.224 178.809 176.600 -0.024 0.000 1.069 76 E CA 0.103 56.480 56.400 -0.038 0.000 0.876 76 E CB -0.041 29.631 29.700 -0.046 0.000 0.843 76 E HN 0.573 nan 8.360 nan 0.000 0.530 77 R N 0.327 120.816 120.500 -0.017 0.000 2.310 77 R HA 0.188 4.502 4.340 -0.044 0.000 0.202 77 R C 0.420 176.736 176.300 0.026 0.000 0.933 77 R CA 0.183 56.285 56.100 0.002 0.000 1.054 77 R CB 0.350 30.653 30.300 0.006 0.000 0.985 77 R HN 0.084 nan 8.270 nan 0.000 0.489 78 I N 1.390 121.980 120.570 0.032 0.000 2.336 78 I HA 0.170 4.314 4.170 -0.044 0.000 0.292 78 I C -0.194 175.953 176.117 0.048 0.000 0.991 78 I CA -0.344 60.990 61.300 0.057 0.000 1.227 78 I CB 1.610 39.658 38.000 0.080 0.000 1.366 78 I HN -0.068 nan 8.210 nan 0.000 0.466 79 E N 6.254 126.487 120.200 0.055 0.000 2.256 79 E HA 0.589 4.913 4.350 -0.044 0.000 0.267 79 E C -1.147 175.501 176.600 0.080 0.000 0.892 79 E CA -0.854 55.582 56.400 0.060 0.000 0.775 79 E CB 2.919 32.655 29.700 0.060 0.000 1.207 79 E HN 0.314 nan 8.360 nan 0.000 0.420 80 I N 2.774 123.393 120.570 0.082 0.000 2.406 80 I HA 0.256 4.400 4.170 -0.044 0.000 0.290 80 I C -0.267 175.864 176.117 0.024 0.000 0.999 80 I CA -0.731 60.617 61.300 0.080 0.000 1.124 80 I CB 1.336 39.422 38.000 0.142 0.000 1.289 80 I HN 0.514 nan 8.210 nan 0.000 0.441 81 L N 5.962 127.172 121.223 -0.022 0.000 2.360 81 L HA 0.642 4.956 4.340 -0.044 0.000 0.276 81 L C 0.352 176.994 176.870 -0.380 0.000 1.121 81 L CA 0.412 55.182 54.840 -0.118 0.000 0.845 81 L CB 0.778 42.763 42.059 -0.123 0.000 1.143 81 L HN 0.776 nan 8.230 nan 0.000 0.452 82 G N 3.202 111.723 108.800 -0.466 0.000 2.818 82 G HA2 0.661 4.594 3.960 -0.044 0.000 0.286 82 G HA3 0.661 4.594 3.960 -0.044 0.000 0.286 82 G C -1.639 172.755 174.900 -0.843 0.000 1.364 82 G CA -0.626 44.098 45.100 -0.627 0.000 0.938 82 G HN 0.444 nan 8.290 nan 0.000 0.490 83 F N -1.278 118.687 119.950 0.026 0.000 2.611 83 F HA 0.492 4.993 4.527 -0.044 0.000 0.324 83 F C 0.209 176.056 175.800 0.078 0.000 1.061 83 F CA -1.139 56.898 58.000 0.061 0.000 0.954 83 F CB 2.163 41.189 39.000 0.043 0.000 1.301 83 F HN 0.175 nan 8.300 nan 0.000 0.482 84 V N 1.744 121.850 119.914 0.319 0.000 2.287 84 V HA 0.127 4.221 4.120 -0.044 0.000 0.246 84 V C -0.616 175.620 176.094 0.237 0.000 1.165 84 V CA -0.020 62.421 62.300 0.235 0.000 1.088 84 V CB -0.974 31.023 31.823 0.290 0.000 1.242 84 V HN 0.788 nan 8.190 nan 0.000 0.497 85 D N 1.694 122.205 120.400 0.186 0.000 2.673 85 D HA 0.412 5.025 4.640 -0.044 0.000 0.278 85 D C 0.982 177.361 176.300 0.131 0.000 1.393 85 D CA 0.292 54.388 54.000 0.159 0.000 0.805 85 D CB 0.620 41.510 40.800 0.149 0.000 1.110 85 D HN 0.540 nan 8.370 nan 0.000 0.476 86 G N 2.425 111.292 108.800 0.113 0.000 2.779 86 G HA2 -0.392 3.542 3.960 -0.044 0.000 0.284 86 G HA3 -0.392 3.542 3.960 -0.044 0.000 0.284 86 G C 0.799 175.591 174.900 -0.181 0.000 1.326 86 G CA 0.391 45.536 45.100 0.076 0.000 0.983 86 G HN 0.518 nan 8.290 nan 0.000 0.555 87 N N 1.386 120.067 118.700 -0.031 0.000 2.294 87 N HA 0.097 4.810 4.740 -0.044 0.000 0.186 87 N C 1.704 177.329 175.510 0.191 0.000 1.107 87 N CA 1.104 54.177 53.050 0.038 0.000 0.884 87 N CB 0.025 38.492 38.487 -0.034 0.000 1.030 87 N HN 0.689 nan 8.380 nan 0.000 0.482 88 K N 0.771 121.260 120.400 0.149 0.000 1.987 88 K HA -0.074 4.219 4.320 -0.044 0.000 0.216 88 K C 1.812 178.543 176.600 0.217 0.000 1.051 88 K CA 2.230 58.622 56.287 0.176 0.000 0.942 88 K CB -0.429 32.155 32.500 0.139 0.000 0.722 88 K HN 0.086 nan 8.250 nan 0.000 0.444 89 T N 1.274 115.943 114.554 0.191 0.000 2.652 89 T HA -0.135 4.189 4.350 -0.044 0.000 0.267 89 T C 2.057 176.875 174.700 0.197 0.000 1.039 89 T CA 1.466 63.678 62.100 0.187 0.000 1.153 89 T CB -0.251 68.703 68.868 0.143 0.000 0.863 89 T HN -0.034 nan 8.240 nan 0.000 0.428 90 V N 1.827 121.825 119.914 0.140 0.000 2.332 90 V HA -0.185 3.909 4.120 -0.044 0.000 0.248 90 V C 2.357 178.493 176.094 0.071 0.000 1.055 90 V CA 1.850 64.181 62.300 0.052 0.000 1.038 90 V CB -0.597 31.179 31.823 -0.079 0.000 0.651 90 V HN 0.426 nan 8.190 nan 0.000 0.450 91 D N -1.407 119.092 120.400 0.165 0.000 2.097 91 D HA -0.218 4.396 4.640 -0.044 0.000 0.195 91 D C 1.675 178.070 176.300 0.158 0.000 0.989 91 D CA 1.392 55.481 54.000 0.147 0.000 0.827 91 D CB -0.313 40.603 40.800 0.194 0.000 0.966 91 D HN 0.631 nan 8.370 nan 0.000 0.456 92 W N 1.398 122.727 121.300 0.048 0.000 2.333 92 W HA -0.152 4.482 4.660 -0.043 0.000 0.316 92 W C 2.186 178.721 176.519 0.026 0.000 1.215 92 W CA 1.353 58.726 57.345 0.047 0.000 1.278 92 W CB -0.319 29.184 29.460 0.071 0.000 1.154 92 W HN -0.111 nan 8.180 nan 0.000 0.486 93 I N 0.578 121.412 120.570 0.439 0.000 2.286 93 I HA -0.342 3.802 4.170 -0.044 0.000 0.248 93 I C 2.382 178.522 176.117 0.038 0.000 1.115 93 I CA 1.529 62.995 61.300 0.276 0.000 1.392 93 I CB -0.700 37.430 38.000 0.217 0.000 1.065 93 I HN -0.002 nan 8.210 nan 0.000 0.418 94 K N 0.670 121.072 120.400 0.004 0.000 2.032 94 K HA -0.224 4.070 4.320 -0.044 0.000 0.209 94 K C 1.672 178.221 176.600 -0.085 0.000 1.048 94 K CA 1.892 58.147 56.287 -0.053 0.000 0.927 94 K CB -0.245 32.216 32.500 -0.064 0.000 0.712 94 K HN 0.260 nan 8.250 nan 0.000 0.441 95 D N 0.038 120.364 120.400 -0.123 0.000 2.219 95 D HA -0.110 4.504 4.640 -0.044 0.000 0.205 95 D C 1.989 178.141 176.300 -0.247 0.000 0.970 95 D CA 1.298 55.190 54.000 -0.181 0.000 0.851 95 D CB -0.164 40.503 40.800 -0.223 0.000 0.943 95 D HN 0.197 nan 8.370 nan 0.000 0.488 96 S N -0.914 114.590 115.700 -0.326 0.000 2.423 96 S HA 0.061 4.504 4.470 -0.044 0.000 0.231 96 S C 1.915 176.430 174.600 -0.142 0.000 1.014 96 S CA 1.327 59.331 58.200 -0.327 0.000 0.965 96 S CB 0.030 63.006 63.200 -0.374 0.000 0.785 96 S HN 0.334 nan 8.310 nan 0.000 0.495 97 G N 0.701 109.443 108.800 -0.096 0.000 2.213 97 G HA2 -0.081 3.852 3.960 -0.044 0.000 0.236 97 G HA3 -0.081 3.852 3.960 -0.044 0.000 0.236 97 G C 0.293 175.177 174.900 -0.027 0.000 0.991 97 G CA 0.041 45.108 45.100 -0.055 0.000 0.629 97 G HN 1.323 nan 8.290 nan 0.000 0.517 98 A N -0.093 122.725 122.820 -0.004 0.000 2.425 98 A HA 0.660 4.954 4.320 -0.044 0.000 0.242 98 A C 1.170 178.757 177.584 0.005 0.000 1.077 98 A CA 0.776 52.828 52.037 0.025 0.000 0.781 98 A CB 0.402 19.450 19.000 0.080 0.000 1.020 98 A HN 0.166 nan 8.150 nan 0.000 0.494 99 K N 0.309 120.708 120.400 -0.002 0.000 2.402 99 K HA 0.283 4.576 4.320 -0.044 0.000 0.204 99 K C -0.768 175.817 176.600 -0.026 0.000 1.056 99 K CA 0.362 56.635 56.287 -0.023 0.000 1.069 99 K CB 0.754 33.233 32.500 -0.036 0.000 0.888 99 K HN 0.419 nan 8.250 nan 0.000 0.546 100 V N 2.022 121.932 119.914 -0.007 0.000 2.638 100 V HA 0.400 4.494 4.120 -0.044 0.000 0.306 100 V C -0.646 175.448 176.094 -0.001 0.000 1.052 100 V CA -0.931 61.360 62.300 -0.016 0.000 0.885 100 V CB 2.832 34.647 31.823 -0.013 0.000 0.999 100 V HN 0.054 nan 8.190 nan 0.000 0.424 101 L N 4.065 125.271 121.223 -0.027 0.000 2.322 101 L HA 0.655 4.969 4.340 -0.044 0.000 0.281 101 L C -0.800 176.043 176.870 -0.045 0.000 1.014 101 L CA -0.443 54.382 54.840 -0.025 0.000 0.815 101 L CB 1.821 43.855 42.059 -0.041 0.000 1.247 101 L HN 0.645 nan 8.230 nan 0.000 0.421 102 N N 5.866 124.570 118.700 0.006 0.000 2.699 102 N HA 0.295 5.009 4.740 -0.044 0.000 0.232 102 N C -0.528 175.031 175.510 0.081 0.000 1.027 102 N CA -0.221 52.864 53.050 0.059 0.000 0.920 102 N CB 1.380 40.051 38.487 0.308 0.000 1.148 102 N HN 0.556 nan 8.380 nan 0.000 0.509 103 L N 2.335 123.553 121.223 -0.008 0.000 2.361 103 L HA 0.243 4.557 4.340 -0.044 0.000 0.278 103 L C -0.056 176.884 176.870 0.116 0.000 1.113 103 L CA -0.269 54.574 54.840 0.004 0.000 0.849 103 L CB 0.649 42.692 42.059 -0.026 0.000 1.155 103 L HN 0.298 nan 8.230 nan 0.000 0.452 104 L N 5.506 126.768 121.223 0.064 0.000 2.342 104 L HA 0.214 4.528 4.340 -0.044 0.000 0.285 104 L C 0.306 177.327 176.870 0.252 0.000 1.095 104 L CA -0.137 54.783 54.840 0.133 0.000 0.843 104 L CB 1.078 43.149 42.059 0.020 0.000 1.201 104 L HN 0.666 nan 8.230 nan 0.000 0.445 105 T N 0.679 115.417 114.554 0.307 0.000 2.885 105 T HA 0.396 4.720 4.350 -0.044 0.000 0.285 105 T C -0.094 174.863 174.700 0.429 0.000 1.019 105 T CA -1.177 61.211 62.100 0.480 0.000 1.010 105 T CB 1.903 71.036 68.868 0.442 0.000 1.022 105 T HN 0.164 nan 8.240 nan 0.000 0.466 106 K N 2.152 122.784 120.400 0.386 0.000 2.395 106 K HA 0.216 4.509 4.320 -0.044 0.000 0.283 106 K C 1.257 178.113 176.600 0.426 0.000 1.068 106 K CA -0.025 56.386 56.287 0.205 0.000 1.039 106 K CB 0.366 32.755 32.500 -0.186 0.000 0.924 106 K HN 0.952 nan 8.250 nan 0.000 0.468 107 G N 1.104 110.128 108.800 0.372 0.000 3.189 107 G HA2 -0.026 3.908 3.960 -0.044 0.000 0.225 107 G HA3 -0.026 3.908 3.960 -0.044 0.000 0.225 107 G C 0.099 175.301 174.900 0.502 0.000 1.159 107 G CA -0.067 45.308 45.100 0.458 0.000 0.763 107 G HN 0.530 nan 8.290 nan 0.000 0.549 108 S N -0.965 114.974 115.700 0.399 0.000 2.541 108 S HA 0.432 4.876 4.470 -0.044 0.000 0.280 108 S C 0.801 175.387 174.600 -0.023 0.000 1.112 108 S CA -0.711 57.650 58.200 0.269 0.000 0.925 108 S CB 1.950 65.225 63.200 0.125 0.000 1.067 108 S HN -0.059 nan 8.310 nan 0.000 0.479 109 L N 1.838 122.949 121.223 -0.187 0.000 2.042 109 L HA -0.149 4.165 4.340 -0.044 0.000 0.210 109 L C 2.720 179.460 176.870 -0.216 0.000 1.076 109 L CA 1.925 56.467 54.840 -0.497 0.000 0.749 109 L CB -0.514 41.405 42.059 -0.234 0.000 0.893 109 L HN 1.013 nan 8.230 nan 0.000 0.432 110 H N -1.080 117.930 119.070 -0.100 0.000 2.352 110 H HA -0.249 4.281 4.556 -0.043 0.000 0.299 110 H C 2.129 177.449 175.328 -0.015 0.000 1.097 110 H CA 2.354 58.378 56.048 -0.039 0.000 1.311 110 H CB 0.043 29.818 29.762 0.022 0.000 1.377 110 H HN 0.438 nan 8.280 nan 0.000 0.504 111 H N -0.143 118.933 119.070 0.011 0.000 2.326 111 H HA -0.088 4.443 4.556 -0.043 0.000 0.301 111 H C 2.276 177.498 175.328 -0.177 0.000 1.081 111 H CA 1.255 57.282 56.048 -0.034 0.000 1.334 111 H CB -0.306 29.477 29.762 0.034 0.000 1.385 111 H HN 0.267 nan 8.280 nan 0.000 0.504 112 L N 1.132 122.269 121.223 -0.144 0.000 1.989 112 L HA -0.182 4.132 4.340 -0.044 0.000 0.211 112 L C 1.854 178.561 176.870 -0.271 0.000 1.071 112 L CA 1.926 56.579 54.840 -0.312 0.000 0.749 112 L CB -0.620 41.163 42.059 -0.461 0.000 0.890 112 L HN 0.315 nan 8.230 nan 0.000 0.431 113 E N -0.592 119.445 120.200 -0.272 0.000 2.047 113 E HA -0.193 4.131 4.350 -0.044 0.000 0.191 113 E C 2.001 178.459 176.600 -0.237 0.000 0.987 113 E CA 1.145 57.404 56.400 -0.235 0.000 0.799 113 E CB -0.132 29.431 29.700 -0.229 0.000 0.752 113 E HN 0.431 nan 8.360 nan 0.000 0.449 114 K N 0.786 120.995 120.400 -0.318 0.000 2.155 114 K HA -0.078 4.215 4.320 -0.044 0.000 0.203 114 K C 2.001 178.468 176.600 -0.221 0.000 1.052 114 K CA 1.031 57.134 56.287 -0.306 0.000 0.948 114 K CB -0.074 32.152 32.500 -0.457 0.000 0.728 114 K HN 0.248 nan 8.250 nan 0.000 0.448 115 Q N -0.350 119.322 119.800 -0.214 0.000 2.304 115 Q HA 0.195 4.508 4.340 -0.044 0.000 0.204 115 Q C 2.055 177.985 176.000 -0.117 0.000 0.936 115 Q CA 0.383 56.091 55.803 -0.160 0.000 0.878 115 Q CB 0.423 29.066 28.738 -0.158 0.000 0.983 115 Q HN 0.160 nan 8.270 nan 0.000 0.516 116 L N -1.338 119.807 121.223 -0.130 0.000 2.408 116 L HA 0.282 4.596 4.340 -0.044 0.000 0.215 116 L C 1.124 177.949 176.870 -0.074 0.000 1.081 116 L CA 0.462 55.250 54.840 -0.087 0.000 0.840 116 L CB 0.037 42.032 42.059 -0.106 0.000 1.002 116 L HN 0.342 nan 8.230 nan 0.000 0.468 117 G N 1.791 110.527 108.800 -0.107 0.000 2.273 117 G HA2 -0.279 3.655 3.960 -0.044 0.000 0.280 117 G HA3 -0.279 3.655 3.960 -0.044 0.000 0.280 117 G C 0.088 174.950 174.900 -0.063 0.000 1.047 117 G CA 0.439 45.485 45.100 -0.090 0.000 0.869 117 G HN 0.359 nan 8.290 nan 0.000 0.502 118 K N -0.506 119.855 120.400 -0.064 0.000 2.295 118 K HA 0.592 4.885 4.320 -0.044 0.000 0.239 118 K C 0.231 176.803 176.600 -0.046 0.000 0.991 118 K CA -0.710 55.565 56.287 -0.021 0.000 0.845 118 K CB 1.399 33.933 32.500 0.057 0.000 1.197 118 K HN 0.074 nan 8.250 nan 0.000 0.441 119 T N 2.573 117.108 114.554 -0.031 0.000 2.904 119 T HA 0.082 4.406 4.350 -0.044 0.000 0.290 119 T C -1.804 172.838 174.700 -0.098 0.000 1.018 119 T CA -1.458 60.602 62.100 -0.067 0.000 1.075 119 T CB 1.095 69.928 68.868 -0.059 0.000 0.986 119 T HN 0.285 nan 8.240 nan 0.000 0.523 120 P HA -0.128 nan 4.420 nan 0.000 0.216 120 P C 1.419 178.226 177.300 -0.821 0.000 1.157 120 P CA 1.333 64.159 63.100 -0.456 0.000 0.880 120 P CB 0.180 31.670 31.700 -0.350 0.000 0.791 121 K N -0.349 119.778 120.400 -0.455 0.000 2.057 121 K HA -0.166 4.127 4.320 -0.044 0.000 0.207 121 K C 2.056 178.583 176.600 -0.123 0.000 1.049 121 K CA 1.422 57.541 56.287 -0.280 0.000 0.931 121 K CB -0.335 32.096 32.500 -0.116 0.000 0.714 121 K HN 0.318 nan 8.250 nan 0.000 0.440 122 E N 0.147 120.312 120.200 -0.060 0.000 2.047 122 E HA -0.193 4.130 4.350 -0.044 0.000 0.191 122 E C 1.900 178.565 176.600 0.107 0.000 0.987 122 E CA 1.098 57.514 56.400 0.027 0.000 0.799 122 E CB -0.223 29.499 29.700 0.037 0.000 0.752 122 E HN 0.274 nan 8.360 nan 0.000 0.449 123 F N 0.980 120.926 119.950 -0.008 0.000 2.146 123 F HA -0.133 4.368 4.527 -0.044 0.000 0.298 123 F C 1.936 177.895 175.800 0.265 0.000 1.096 123 F CA 1.246 59.319 58.000 0.122 0.000 1.275 123 F CB -0.116 38.976 39.000 0.154 0.000 1.008 123 F HN -0.072 nan 8.300 nan 0.000 0.480 124 F N -0.095 119.760 119.950 -0.158 0.000 2.250 124 F HA -0.241 4.259 4.527 -0.044 0.000 0.301 124 F C 2.279 177.929 175.800 -0.251 0.000 1.077 124 F CA 0.963 58.702 58.000 -0.435 0.000 1.348 124 F CB -0.711 37.804 39.000 -0.809 0.000 1.040 124 F HN -0.010 nan 8.300 nan 0.000 0.509 125 T N -0.977 113.615 114.554 0.063 0.000 2.812 125 T HA -0.143 4.181 4.350 -0.044 0.000 0.264 125 T C 1.340 176.100 174.700 0.099 0.000 1.042 125 T CA 1.168 63.324 62.100 0.094 0.000 1.140 125 T CB -0.283 68.623 68.868 0.063 0.000 0.870 125 T HN 0.164 nan 8.240 nan 0.000 0.445 126 D N 1.003 121.434 120.400 0.052 0.000 2.117 126 D HA -0.058 4.556 4.640 -0.044 0.000 0.197 126 D C 2.259 178.590 176.300 0.052 0.000 0.987 126 D CA 0.698 54.758 54.000 0.100 0.000 0.829 126 D CB -0.375 40.485 40.800 0.100 0.000 0.961 126 D HN 0.192 nan 8.370 nan 0.000 0.460 127 V N 0.905 120.731 119.914 -0.147 0.000 2.295 127 V HA -0.215 3.879 4.120 -0.044 0.000 0.246 127 V C 2.539 178.651 176.094 0.030 0.000 1.049 127 V CA 1.630 63.847 62.300 -0.138 0.000 1.024 127 V CB -0.530 31.131 31.823 -0.271 0.000 0.648 127 V HN 0.133 nan 8.190 nan 0.000 0.447 128 S N -0.652 115.130 115.700 0.137 0.000 2.399 128 S HA -0.186 4.258 4.470 -0.044 0.000 0.231 128 S C 1.747 176.462 174.600 0.192 0.000 1.022 128 S CA 1.775 60.064 58.200 0.148 0.000 0.983 128 S CB -0.483 62.839 63.200 0.203 0.000 0.803 128 S HN 0.658 nan 8.310 nan 0.000 0.480 129 F N 1.899 121.874 119.950 0.042 0.000 2.102 129 F HA -0.177 4.324 4.527 -0.044 0.000 0.298 129 F C 2.110 177.963 175.800 0.089 0.000 1.105 129 F CA 1.007 59.036 58.000 0.048 0.000 1.239 129 F CB -0.157 38.857 39.000 0.024 0.000 0.991 129 F HN -0.028 nan 8.300 nan 0.000 0.474 130 V N 1.402 121.267 119.914 -0.080 0.000 2.295 130 V HA -0.343 3.751 4.120 -0.044 0.000 0.246 130 V C 2.288 178.350 176.094 -0.054 0.000 1.049 130 V CA 2.133 64.337 62.300 -0.159 0.000 1.024 130 V CB -0.607 31.178 31.823 -0.063 0.000 0.648 130 V HN 0.395 nan 8.190 nan 0.000 0.447 131 I N -0.509 120.050 120.570 -0.017 0.000 2.226 131 I HA -0.207 3.936 4.170 -0.044 0.000 0.245 131 I C 2.738 178.862 176.117 0.011 0.000 1.100 131 I CA 1.492 62.778 61.300 -0.022 0.000 1.374 131 I CB -0.428 37.547 38.000 -0.041 0.000 1.057 131 I HN 0.334 nan 8.210 nan 0.000 0.413 132 E N 0.344 120.584 120.200 0.067 0.000 2.047 132 E HA -0.254 4.070 4.350 -0.044 0.000 0.191 132 E C 2.104 178.779 176.600 0.126 0.000 0.987 132 E CA 1.426 57.890 56.400 0.106 0.000 0.799 132 E CB -0.280 29.519 29.700 0.166 0.000 0.752 132 E HN 0.460 nan 8.360 nan 0.000 0.449 133 Y N 1.066 121.339 120.300 -0.045 0.000 2.224 133 Y HA -0.168 4.355 4.550 -0.044 0.000 0.289 133 Y C 2.086 177.940 175.900 -0.077 0.000 1.146 133 Y CA 1.291 59.339 58.100 -0.087 0.000 1.182 133 Y CB -0.619 37.660 38.460 -0.301 0.000 0.983 133 Y HN 0.023 nan 8.280 nan 0.000 0.524 134 A N 0.359 123.102 122.820 -0.127 0.000 1.877 134 A HA -0.172 4.121 4.320 -0.044 0.000 0.216 134 A C 2.364 179.857 177.584 -0.152 0.000 1.186 134 A CA 2.012 53.938 52.037 -0.185 0.000 0.620 134 A CB -1.121 17.817 19.000 -0.105 0.000 0.822 134 A HN 0.509 nan 8.150 nan 0.000 0.443 135 I N -0.531 119.989 120.570 -0.084 0.000 2.286 135 I HA -0.247 3.897 4.170 -0.044 0.000 0.248 135 I C 2.539 178.611 176.117 -0.075 0.000 1.115 135 I CA 1.728 62.986 61.300 -0.070 0.000 1.392 135 I CB -0.257 37.722 38.000 -0.036 0.000 1.065 135 I HN 0.400 nan 8.210 nan 0.000 0.418 136 K N 0.968 121.331 120.400 -0.060 0.000 2.097 136 K HA -0.136 4.158 4.320 -0.044 0.000 0.206 136 K C 1.855 178.389 176.600 -0.109 0.000 1.049 136 K CA 1.550 57.813 56.287 -0.041 0.000 0.933 136 K CB 0.029 32.561 32.500 0.052 0.000 0.717 136 K HN 0.156 nan 8.250 nan 0.000 0.442 137 S N -0.291 115.274 115.700 -0.224 0.000 2.650 137 S HA 0.104 4.548 4.470 -0.044 0.000 0.219 137 S C 0.735 175.244 174.600 -0.152 0.000 0.960 137 S CA 0.611 58.664 58.200 -0.244 0.000 0.925 137 S CB 0.424 63.372 63.200 -0.420 0.000 0.775 137 S HN 0.646 nan 8.310 nan 0.000 0.525 138 G N 1.271 110.001 108.800 -0.118 0.000 2.160 138 G HA2 -0.221 3.713 3.960 -0.044 0.000 0.244 138 G HA3 -0.221 3.713 3.960 -0.044 0.000 0.244 138 G C -0.134 174.714 174.900 -0.087 0.000 1.022 138 G CA -0.048 44.998 45.100 -0.090 0.000 0.741 138 G HN 0.454 nan 8.290 nan 0.000 0.508 139 L N -1.129 120.036 121.223 -0.097 0.000 2.332 139 L HA 0.719 5.033 4.340 -0.044 0.000 0.269 139 L C 0.608 177.430 176.870 -0.080 0.000 1.016 139 L CA -1.125 53.665 54.840 -0.083 0.000 0.809 139 L CB 1.520 43.526 42.059 -0.087 0.000 1.280 139 L HN -0.028 nan 8.230 nan 0.000 0.447 140 K N 1.146 121.502 120.400 -0.075 0.000 2.203 140 K HA 0.714 5.008 4.320 -0.044 0.000 0.251 140 K C -1.450 175.094 176.600 -0.094 0.000 0.944 140 K CA -0.745 55.492 56.287 -0.083 0.000 0.829 140 K CB 2.374 34.825 32.500 -0.082 0.000 1.125 140 K HN 0.251 nan 8.250 nan 0.000 0.430 141 I N 1.567 122.066 120.570 -0.118 0.000 2.545 141 I HA 0.292 4.436 4.170 -0.044 0.000 0.292 141 I C -0.547 175.428 176.117 -0.237 0.000 1.040 141 I CA -0.680 60.530 61.300 -0.151 0.000 1.068 141 I CB 1.741 39.661 38.000 -0.134 0.000 1.251 141 I HN 0.396 nan 8.210 nan 0.000 0.424 142 N N 3.885 122.393 118.700 -0.321 0.000 2.319 142 N HA 0.706 5.419 4.740 -0.044 0.000 0.305 142 N C -1.314 173.816 175.510 -0.634 0.000 1.103 142 N CA -0.493 52.183 53.050 -0.623 0.000 0.815 142 N CB 2.831 40.800 38.487 -0.863 0.000 1.288 142 N HN 0.227 nan 8.380 nan 0.000 0.493 143 V N 2.231 121.698 119.914 -0.746 0.000 2.531 143 V HA 0.342 4.436 4.120 -0.044 0.000 0.301 143 V C -0.909 174.962 176.094 -0.371 0.000 1.034 143 V CA -0.754 61.292 62.300 -0.423 0.000 0.865 143 V CB 0.939 32.608 31.823 -0.258 0.000 0.995 143 V HN 0.526 nan 8.190 nan 0.000 0.424 144 Y N 4.301 124.537 120.300 -0.106 0.000 2.316 144 Y HA 0.446 4.969 4.550 -0.044 0.000 0.331 144 Y C 0.560 176.510 175.900 0.083 0.000 1.083 144 Y CA -0.437 57.707 58.100 0.075 0.000 1.206 144 Y CB 1.309 39.840 38.460 0.120 0.000 1.195 144 Y HN 0.459 nan 8.280 nan 0.000 0.497 145 L N 4.565 125.957 121.223 0.281 0.000 2.397 145 L HA 0.208 4.522 4.340 -0.044 0.000 0.263 145 L C 0.264 177.335 176.870 0.336 0.000 1.136 145 L CA -0.245 54.766 54.840 0.284 0.000 1.019 145 L CB 0.064 42.277 42.059 0.257 0.000 1.352 145 L HN 0.650 nan 8.230 nan 0.000 0.420 146 E N 2.523 122.888 120.200 0.276 0.000 2.529 146 E HA -0.167 4.156 4.350 -0.044 0.000 0.259 146 E C 0.349 177.017 176.600 0.113 0.000 0.966 146 E CA 0.276 56.783 56.400 0.177 0.000 0.937 146 E CB 0.363 30.142 29.700 0.133 0.000 0.923 146 E HN 0.533 nan 8.360 nan 0.000 0.468 147 D N 3.067 123.505 120.400 0.063 0.000 3.041 147 D HA -0.229 4.385 4.640 -0.044 0.000 0.220 147 D C 0.091 176.480 176.300 0.149 0.000 1.157 147 D CA 1.152 55.123 54.000 -0.048 0.000 0.876 147 D CB -1.500 38.980 40.800 -0.534 0.000 1.107 147 D HN 0.751 nan 8.370 nan 0.000 0.422 148 W N 1.258 122.641 121.300 0.139 0.000 2.342 148 W HA -0.227 4.404 4.660 -0.048 0.000 0.297 148 W C 2.356 179.075 176.519 0.333 0.000 1.213 148 W CA 2.927 60.420 57.345 0.246 0.000 1.251 148 W CB -0.885 28.738 29.460 0.273 0.000 1.136 148 W HN 0.224 nan 8.180 nan 0.000 0.526 149 S N 0.065 115.874 115.700 0.181 0.000 2.419 149 S HA -0.248 4.195 4.470 -0.044 0.000 0.235 149 S C 1.665 176.011 174.600 -0.424 0.000 1.019 149 S CA 1.522 59.649 58.200 -0.122 0.000 0.982 149 S CB -0.738 62.572 63.200 0.184 0.000 0.789 149 S HN 0.437 nan 8.310 nan 0.000 0.490 150 N N 1.488 120.040 118.700 -0.246 0.000 2.402 150 N HA 0.146 4.859 4.740 -0.044 0.000 0.174 150 N C 1.939 177.285 175.510 -0.274 0.000 1.027 150 N CA 0.990 53.875 53.050 -0.275 0.000 0.891 150 N CB -0.805 37.592 38.487 -0.149 0.000 1.016 150 N HN 0.551 nan 8.380 nan 0.000 0.439 151 G N 1.339 110.056 108.800 -0.139 0.000 2.446 151 G HA2 -0.250 3.683 3.960 -0.044 0.000 0.217 151 G HA3 -0.250 3.683 3.960 -0.044 0.000 0.217 151 G C 1.307 176.189 174.900 -0.030 0.000 1.168 151 G CA 0.796 45.904 45.100 0.013 0.000 0.771 151 G HN 0.446 nan 8.290 nan 0.000 0.551 152 F N 0.527 120.327 119.950 -0.250 0.000 2.502 152 F HA 0.286 4.786 4.527 -0.046 0.000 0.298 152 F C 2.395 178.101 175.800 -0.157 0.000 1.111 152 F CA 0.554 58.427 58.000 -0.211 0.000 1.445 152 F CB 0.008 38.772 39.000 -0.393 0.000 1.081 152 F HN -0.013 nan 8.300 nan 0.000 0.558 153 R N 0.189 120.206 120.500 -0.805 0.000 2.156 153 R HA 0.128 4.441 4.340 -0.044 0.000 0.207 153 R C 0.971 177.115 176.300 -0.259 0.000 1.040 153 R CA 0.768 56.512 56.100 -0.593 0.000 1.013 153 R CB -0.185 29.654 30.300 -0.769 0.000 0.931 153 R HN 0.287 nan 8.270 nan 0.000 0.465 154 N N -0.255 118.325 118.700 -0.200 0.000 2.227 154 N HA 0.004 4.718 4.740 -0.044 0.000 0.196 154 N C -0.043 175.461 175.510 -0.010 0.000 1.142 154 N CA 0.482 53.477 53.050 -0.092 0.000 0.887 154 N CB 1.339 39.769 38.487 -0.095 0.000 1.022 154 N HN 0.045 nan 8.380 nan 0.000 0.500 155 S N -0.534 115.184 115.700 0.030 0.000 2.630 155 S HA 0.242 4.686 4.470 -0.044 0.000 0.173 155 S C -2.289 172.418 174.600 0.178 0.000 1.048 155 S CA -0.748 57.521 58.200 0.115 0.000 1.172 155 S CB 1.262 64.552 63.200 0.149 0.000 1.638 155 S HN -0.137 nan 8.310 nan 0.000 0.429 156 P HA -0.116 nan 4.420 nan 0.000 0.221 156 P C 0.579 177.988 177.300 0.183 0.000 1.145 156 P CA 1.127 64.331 63.100 0.174 0.000 0.795 156 P CB 0.121 31.908 31.700 0.144 0.000 0.775 157 D N -0.933 119.573 120.400 0.177 0.000 2.097 157 D HA -0.169 4.444 4.640 -0.044 0.000 0.197 157 D C 2.023 178.458 176.300 0.226 0.000 0.984 157 D CA 1.039 55.145 54.000 0.177 0.000 0.826 157 D CB -0.926 39.967 40.800 0.154 0.000 0.973 157 D HN 0.166 nan 8.370 nan 0.000 0.460 158 Y N 2.222 122.618 120.300 0.159 0.000 2.128 158 Y HA -0.245 4.279 4.550 -0.044 0.000 0.284 158 Y C 2.229 178.291 175.900 0.270 0.000 1.154 158 Y CA 1.098 59.323 58.100 0.209 0.000 1.149 158 Y CB -0.531 38.034 38.460 0.175 0.000 0.976 158 Y HN -0.233 nan 8.280 nan 0.000 0.505 159 V N 1.044 121.044 119.914 0.143 0.000 2.287 159 V HA -0.348 3.746 4.120 -0.044 0.000 0.248 159 V C 2.503 178.639 176.094 0.070 0.000 1.053 159 V CA 2.437 64.799 62.300 0.104 0.000 1.027 159 V CB -0.764 31.232 31.823 0.287 0.000 0.646 159 V HN 0.376 nan 8.190 nan 0.000 0.447 160 K N 0.515 120.994 120.400 0.132 0.000 2.057 160 K HA -0.200 4.094 4.320 -0.044 0.000 0.207 160 K C 2.405 179.079 176.600 0.123 0.000 1.049 160 K CA 1.831 58.212 56.287 0.157 0.000 0.931 160 K CB -0.211 32.397 32.500 0.180 0.000 0.714 160 K HN 0.642 nan 8.250 nan 0.000 0.440 161 S N 0.849 116.618 115.700 0.116 0.000 2.402 161 S HA -0.131 4.313 4.470 -0.044 0.000 0.229 161 S C 2.049 176.674 174.600 0.041 0.000 1.021 161 S CA 0.647 58.949 58.200 0.171 0.000 0.974 161 S CB -0.434 62.940 63.200 0.290 0.000 0.800 161 S HN 0.364 nan 8.310 nan 0.000 0.484 162 L N 1.260 122.391 121.223 -0.152 0.000 1.994 162 L HA -0.053 4.261 4.340 -0.044 0.000 0.208 162 L C 2.563 179.225 176.870 -0.346 0.000 1.071 162 L CA 1.565 56.107 54.840 -0.496 0.000 0.745 162 L CB -0.515 41.302 42.059 -0.404 0.000 0.892 162 L HN 0.255 nan 8.230 nan 0.000 0.431 163 V N 0.046 119.833 119.914 -0.212 0.000 2.392 163 V HA -0.291 3.803 4.120 -0.044 0.000 0.249 163 V C 2.470 178.352 176.094 -0.353 0.000 1.059 163 V CA 1.981 64.102 62.300 -0.298 0.000 1.051 163 V CB -0.613 31.012 31.823 -0.329 0.000 0.658 163 V HN 0.501 nan 8.190 nan 0.000 0.455 164 E N 0.346 120.465 120.200 -0.135 0.000 2.058 164 E HA -0.274 4.050 4.350 -0.044 0.000 0.194 164 E C 2.123 178.705 176.600 -0.030 0.000 0.997 164 E CA 2.022 58.449 56.400 0.045 0.000 0.801 164 E CB -0.467 29.337 29.700 0.173 0.000 0.746 164 E HN 0.767 nan 8.360 nan 0.000 0.450 165 H N -0.205 118.739 119.070 -0.209 0.000 2.319 165 H HA -0.023 4.506 4.556 -0.044 0.000 0.299 165 H C 1.927 177.097 175.328 -0.264 0.000 1.092 165 H CA 2.107 58.000 56.048 -0.258 0.000 1.302 165 H CB -0.282 29.137 29.762 -0.570 0.000 1.373 165 H HN 0.207 nan 8.280 nan 0.000 0.497 166 L N 0.058 121.086 121.223 -0.325 0.000 2.201 166 L HA -0.119 4.195 4.340 -0.044 0.000 0.212 166 L C 2.583 179.260 176.870 -0.321 0.000 1.105 166 L CA 1.165 55.798 54.840 -0.346 0.000 0.775 166 L CB -0.501 41.378 42.059 -0.299 0.000 0.913 166 L HN 0.425 nan 8.230 nan 0.000 0.440 167 S N -0.410 115.123 115.700 -0.278 0.000 2.447 167 S HA -0.151 4.293 4.470 -0.044 0.000 0.233 167 S C 1.737 176.229 174.600 -0.179 0.000 1.006 167 S CA 0.726 58.807 58.200 -0.199 0.000 0.957 167 S CB -0.197 62.970 63.200 -0.055 0.000 0.773 167 S HN 0.440 nan 8.310 nan 0.000 0.507 168 K N 0.284 120.546 120.400 -0.228 0.000 2.393 168 K HA 0.279 4.573 4.320 -0.044 0.000 0.193 168 K C 0.370 176.751 176.600 -0.364 0.000 1.026 168 K CA 0.106 56.245 56.287 -0.246 0.000 1.064 168 K CB 0.190 32.566 32.500 -0.205 0.000 0.833 168 K HN 0.302 nan 8.250 nan 0.000 0.521 169 E N 0.687 120.659 120.200 -0.380 0.000 2.283 169 E HA 0.074 4.398 4.350 -0.044 0.000 0.271 169 E C -0.649 175.732 176.600 -0.365 0.000 1.031 169 E CA -0.307 55.869 56.400 -0.373 0.000 0.868 169 E CB 0.613 30.122 29.700 -0.319 0.000 1.094 169 E HN 0.068 nan 8.360 nan 0.000 0.401 170 H N 3.737 122.728 119.070 -0.132 0.000 2.855 170 H HA 0.202 4.732 4.556 -0.044 0.000 0.238 170 H C -0.155 175.091 175.328 -0.138 0.000 1.847 170 H CA -0.020 55.957 56.048 -0.118 0.000 1.368 170 H CB -1.181 28.527 29.762 -0.089 0.000 1.758 170 H HN 0.324 nan 8.280 nan 0.000 0.546 171 I N -2.093 118.419 120.570 -0.097 0.000 2.863 171 I HA 0.330 4.474 4.170 -0.044 0.000 0.311 171 I C 0.709 176.723 176.117 -0.171 0.000 1.026 171 I CA -0.957 60.250 61.300 -0.155 0.000 1.077 171 I CB 2.071 39.935 38.000 -0.228 0.000 1.262 171 I HN -0.096 nan 8.210 nan 0.000 0.461 172 E N 2.334 122.410 120.200 -0.208 0.000 2.102 172 E HA 0.150 4.474 4.350 -0.044 0.000 0.190 172 E C 0.046 176.478 176.600 -0.280 0.000 0.971 172 E CA 0.904 57.174 56.400 -0.216 0.000 0.821 172 E CB 0.159 29.734 29.700 -0.208 0.000 0.777 172 E HN 0.637 nan 8.360 nan 0.000 0.460 173 R N -0.419 119.867 120.500 -0.357 0.000 2.764 173 R HA 0.599 4.913 4.340 -0.044 0.000 0.270 173 R C -0.643 175.348 176.300 -0.514 0.000 1.014 173 R CA -0.583 55.300 56.100 -0.360 0.000 0.904 173 R CB 1.771 31.926 30.300 -0.241 0.000 1.236 173 R HN -0.123 nan 8.270 nan 0.000 0.466 174 I N 2.139 122.436 120.570 -0.456 0.000 2.389 174 I HA 0.367 4.511 4.170 -0.044 0.000 0.288 174 I C -0.711 175.339 176.117 -0.112 0.000 0.999 174 I CA -0.488 60.550 61.300 -0.436 0.000 1.129 174 I CB 1.287 38.980 38.000 -0.511 0.000 1.288 174 I HN 0.341 nan 8.210 nan 0.000 0.444 175 F N 6.274 126.089 119.950 -0.226 0.000 2.404 175 F HA 0.429 4.930 4.527 -0.045 0.000 0.345 175 F C 0.117 175.778 175.800 -0.232 0.000 1.110 175 F CA -1.002 56.827 58.000 -0.285 0.000 1.130 175 F CB 1.201 39.858 39.000 -0.572 0.000 1.129 175 F HN 0.167 nan 8.300 nan 0.000 0.500 176 L N 6.108 127.245 121.223 -0.143 0.000 2.335 176 L HA 0.329 4.643 4.340 -0.044 0.000 0.268 176 L C -2.492 174.265 176.870 -0.188 0.000 1.037 176 L CA -1.951 52.560 54.840 -0.548 0.000 0.895 176 L CB 0.655 41.996 42.059 -1.196 0.000 1.266 176 L HN 0.266 nan 8.230 nan 0.000 0.439 177 P HA 0.110 nan 4.420 nan 0.000 0.292 177 P C -0.847 176.777 177.300 0.539 0.000 1.287 177 P CA -0.372 62.909 63.100 0.302 0.000 0.800 177 P CB 2.061 33.924 31.700 0.272 0.000 0.945 178 D N 2.681 123.360 120.400 0.466 0.000 2.741 178 D HA 0.054 4.668 4.640 -0.044 0.000 0.233 178 D C 0.928 177.476 176.300 0.413 0.000 1.160 178 D CA -0.101 54.202 54.000 0.506 0.000 1.003 178 D CB -0.461 40.660 40.800 0.535 0.000 1.064 178 D HN 0.139 nan 8.370 nan 0.000 0.503 179 T N 1.012 115.757 114.554 0.319 0.000 2.649 179 T HA -0.205 4.119 4.350 -0.044 0.000 0.268 179 T C 1.743 176.383 174.700 -0.100 0.000 1.036 179 T CA 1.103 63.268 62.100 0.109 0.000 1.157 179 T CB -0.004 68.898 68.868 0.057 0.000 0.861 179 T HN 0.395 nan 8.240 nan 0.000 0.445 180 L N 0.309 121.542 121.223 0.016 0.000 2.592 180 L HA 0.313 4.627 4.340 -0.044 0.000 0.227 180 L C 1.604 178.521 176.870 0.078 0.000 1.127 180 L CA 0.049 54.889 54.840 0.000 0.000 0.884 180 L CB -0.438 41.639 42.059 0.029 0.000 1.065 180 L HN 0.482 nan 8.230 nan 0.000 0.457 181 G N 1.197 110.104 108.800 0.177 0.000 2.338 181 G HA2 -0.253 3.681 3.960 -0.044 0.000 0.296 181 G HA3 -0.253 3.681 3.960 -0.044 0.000 0.296 181 G C 0.626 175.728 174.900 0.336 0.000 1.040 181 G CA 0.484 45.753 45.100 0.282 0.000 1.004 181 G HN 0.341 nan 8.290 nan 0.000 0.509 182 V N -2.869 117.205 119.914 0.267 0.000 3.621 182 V HA 0.551 4.644 4.120 -0.044 0.000 0.285 182 V C 1.265 177.400 176.094 0.068 0.000 1.346 182 V CA 0.016 62.458 62.300 0.237 0.000 1.104 182 V CB -0.074 31.827 31.823 0.131 0.000 0.913 182 V HN 0.396 nan 8.190 nan 0.000 0.432 183 L N 2.214 123.515 121.223 0.131 0.000 2.399 183 L HA 0.578 4.892 4.340 -0.044 0.000 0.266 183 L C 0.741 177.627 176.870 0.026 0.000 1.114 183 L CA 0.144 55.037 54.840 0.088 0.000 0.804 183 L CB 1.558 43.748 42.059 0.218 0.000 1.146 183 L HN 0.455 nan 8.230 nan 0.000 0.451 184 S N 0.684 116.380 115.700 -0.006 0.000 2.722 184 S HA 0.462 4.906 4.470 -0.044 0.000 0.292 184 S C -2.175 172.440 174.600 0.024 0.000 1.135 184 S CA -1.377 56.807 58.200 -0.026 0.000 1.003 184 S CB 1.849 65.016 63.200 -0.054 0.000 1.067 184 S HN 0.329 nan 8.310 nan 0.000 0.546 185 P HA -0.050 nan 4.420 nan 0.000 0.217 185 P C 0.906 178.229 177.300 0.039 0.000 1.150 185 P CA 1.204 64.314 63.100 0.016 0.000 0.832 185 P CB 0.010 31.712 31.700 0.004 0.000 0.787 186 E N -0.020 120.200 120.200 0.034 0.000 2.038 186 E HA -0.198 4.126 4.350 -0.044 0.000 0.195 186 E C 1.938 178.610 176.600 0.120 0.000 1.000 186 E CA 1.322 57.760 56.400 0.062 0.000 0.803 186 E CB -0.947 28.770 29.700 0.029 0.000 0.750 186 E HN 0.395 nan 8.360 nan 0.000 0.448 187 E N -0.072 120.190 120.200 0.104 0.000 2.118 187 E HA -0.163 4.161 4.350 -0.044 0.000 0.195 187 E C 2.008 178.717 176.600 0.182 0.000 0.992 187 E CA 1.587 58.091 56.400 0.174 0.000 0.804 187 E CB -0.146 29.645 29.700 0.151 0.000 0.741 187 E HN 0.226 nan 8.360 nan 0.000 0.458 188 T N 0.861 115.480 114.554 0.108 0.000 2.708 188 T HA -0.176 4.147 4.350 -0.044 0.000 0.266 188 T C 1.508 176.178 174.700 -0.049 0.000 1.037 188 T CA 1.137 63.243 62.100 0.009 0.000 1.146 188 T CB -0.414 68.353 68.868 -0.169 0.000 0.865 188 T HN 0.186 nan 8.240 nan 0.000 0.435 189 F N 1.781 121.665 119.950 -0.110 0.000 2.126 189 F HA -0.146 4.378 4.527 -0.006 0.000 0.299 189 F C 2.503 178.241 175.800 -0.103 0.000 1.096 189 F CA 1.395 59.331 58.000 -0.107 0.000 1.255 189 F CB -0.357 38.597 39.000 -0.076 0.000 0.997 189 F HN 0.132 nan 8.300 nan 0.000 0.479 190 Q N -0.129 119.666 119.800 -0.008 0.000 2.050 190 Q HA -0.104 4.210 4.340 -0.044 0.000 0.202 190 Q C 2.573 178.384 176.000 -0.316 0.000 0.980 190 Q CA 1.542 57.291 55.803 -0.091 0.000 0.840 190 Q CB -0.894 27.897 28.738 0.089 0.000 0.898 190 Q HN 0.579 nan 8.270 nan 0.000 0.424 191 G N -0.061 108.386 108.800 -0.588 0.000 2.421 191 G HA2 -0.227 3.707 3.960 -0.044 0.000 0.216 191 G HA3 -0.227 3.707 3.960 -0.044 0.000 0.216 191 G C 1.482 176.172 174.900 -0.350 0.000 1.171 191 G CA 1.020 45.395 45.100 -1.208 0.000 0.775 191 G HN 0.221 nan 8.290 nan 0.000 0.543 192 V N 1.267 121.044 119.914 -0.229 0.000 2.307 192 V HA -0.158 3.936 4.120 -0.044 0.000 0.245 192 V C 2.456 178.293 176.094 -0.428 0.000 1.045 192 V CA 2.283 64.397 62.300 -0.308 0.000 1.024 192 V CB -0.521 31.115 31.823 -0.313 0.000 0.651 192 V HN 0.467 nan 8.190 nan 0.000 0.449 193 D N -0.147 119.922 120.400 -0.552 0.000 2.149 193 D HA -0.208 4.406 4.640 -0.044 0.000 0.198 193 D C 2.343 178.455 176.300 -0.313 0.000 0.990 193 D CA 1.589 55.266 54.000 -0.538 0.000 0.839 193 D CB -0.169 40.133 40.800 -0.829 0.000 0.948 193 D HN 0.327 nan 8.370 nan 0.000 0.460 194 S N -1.296 114.247 115.700 -0.260 0.000 2.383 194 S HA -0.100 4.344 4.470 -0.044 0.000 0.229 194 S C 1.927 176.469 174.600 -0.097 0.000 1.030 194 S CA 0.995 59.113 58.200 -0.137 0.000 1.002 194 S CB -0.239 62.904 63.200 -0.095 0.000 0.829 194 S HN 0.359 nan 8.310 nan 0.000 0.467 195 L N -0.159 120.954 121.223 -0.184 0.000 2.253 195 L HA 0.155 4.468 4.340 -0.044 0.000 0.205 195 L C 2.107 178.866 176.870 -0.184 0.000 1.078 195 L CA 0.305 55.040 54.840 -0.174 0.000 0.805 195 L CB -0.339 41.431 42.059 -0.481 0.000 0.963 195 L HN 0.269 nan 8.230 nan 0.000 0.459 196 I N 0.066 120.430 120.570 -0.344 0.000 2.361 196 I HA -0.275 3.869 4.170 -0.044 0.000 0.251 196 I C 2.571 178.671 176.117 -0.027 0.000 1.133 196 I CA 1.466 62.672 61.300 -0.156 0.000 1.413 196 I CB -0.470 37.418 38.000 -0.186 0.000 1.073 196 I HN 0.274 nan 8.210 nan 0.000 0.424 197 Q N -0.095 119.663 119.800 -0.070 0.000 2.137 197 Q HA -0.140 4.174 4.340 -0.044 0.000 0.198 197 Q C 2.125 178.089 176.000 -0.060 0.000 0.960 197 Q CA 0.996 56.768 55.803 -0.052 0.000 0.847 197 Q CB -0.107 28.591 28.738 -0.065 0.000 0.915 197 Q HN 0.503 nan 8.270 nan 0.000 0.448 198 K N -0.142 120.217 120.400 -0.069 0.000 2.155 198 K HA -0.066 4.228 4.320 -0.044 0.000 0.203 198 K C -0.006 176.305 176.600 -0.481 0.000 1.052 198 K CA 0.840 56.971 56.287 -0.259 0.000 0.948 198 K CB 0.300 32.656 32.500 -0.240 0.000 0.728 198 K HN 0.146 nan 8.250 nan 0.000 0.448 199 Y N 0.552 120.900 120.300 0.080 0.000 2.658 199 Y HA 0.193 4.716 4.550 -0.045 0.000 0.362 199 Y C -1.974 174.021 175.900 0.158 0.000 1.017 199 Y CA -2.328 55.853 58.100 0.135 0.000 1.134 199 Y CB 0.916 39.517 38.460 0.235 0.000 1.144 199 Y HN 0.008 nan 8.280 nan 0.000 0.655 200 P HA -0.113 nan 4.420 nan 0.000 0.231 200 P C 0.002 177.365 177.300 0.106 0.000 1.158 200 P CA 1.229 64.394 63.100 0.109 0.000 0.763 200 P CB 0.346 32.071 31.700 0.041 0.000 0.805 201 D N -1.013 119.456 120.400 0.115 0.000 2.424 201 D HA 0.164 4.778 4.640 -0.044 0.000 0.220 201 D C 0.506 176.833 176.300 0.045 0.000 1.150 201 D CA -0.410 53.632 54.000 0.070 0.000 0.831 201 D CB -0.357 40.472 40.800 0.049 0.000 0.981 201 D HN 0.224 nan 8.370 nan 0.000 0.500 202 I N 0.284 120.886 120.570 0.054 0.000 2.474 202 I HA 0.216 4.360 4.170 -0.044 0.000 0.294 202 I C -0.490 175.536 176.117 -0.153 0.000 1.005 202 I CA -1.217 59.992 61.300 -0.152 0.000 1.113 202 I CB 1.966 39.694 38.000 -0.453 0.000 1.289 202 I HN -0.060 nan 8.210 nan 0.000 0.436 203 H N 5.958 124.860 119.070 -0.280 0.000 2.911 203 H HA 0.354 4.885 4.556 -0.042 0.000 0.273 203 H C -1.272 173.913 175.328 -0.238 0.000 1.157 203 H CA -0.204 55.752 56.048 -0.153 0.000 1.402 203 H CB 0.214 29.918 29.762 -0.097 0.000 1.463 203 H HN 0.291 nan 8.280 nan 0.000 0.475 204 F N 2.795 122.739 119.950 -0.010 0.000 2.397 204 F HA 0.325 4.829 4.527 -0.039 0.000 0.331 204 F C 0.338 176.148 175.800 0.017 0.000 1.090 204 F CA -0.496 57.500 58.000 -0.006 0.000 1.065 204 F CB 1.355 40.292 39.000 -0.105 0.000 1.184 204 F HN 0.505 nan 8.300 nan 0.000 0.499 205 E N 1.896 122.254 120.200 0.263 0.000 2.293 205 E HA 0.272 4.596 4.350 -0.044 0.000 0.270 205 E C -1.673 174.896 176.600 -0.053 0.000 0.879 205 E CA -0.933 55.532 56.400 0.109 0.000 0.756 205 E CB 2.918 32.697 29.700 0.131 0.000 1.208 205 E HN 0.380 nan 8.360 nan 0.000 0.428 206 F N 1.841 121.669 119.950 -0.202 0.000 2.404 206 F HA 0.304 4.811 4.527 -0.035 0.000 0.339 206 F C -0.496 175.160 175.800 -0.239 0.000 1.105 206 F CA -0.585 57.297 58.000 -0.196 0.000 1.087 206 F CB 0.823 39.771 39.000 -0.086 0.000 1.143 206 F HN 0.470 nan 8.300 nan 0.000 0.491 207 H N 4.342 122.685 119.070 -1.211 0.000 2.736 207 H HA 0.515 5.045 4.556 -0.044 0.000 0.271 207 H C -0.008 174.755 175.328 -0.942 0.000 1.184 207 H CA -0.439 55.093 56.048 -0.859 0.000 1.378 207 H CB 0.306 29.818 29.762 -0.417 0.000 1.428 207 H HN 0.820 nan 8.280 nan 0.000 0.500 208 G N 2.477 110.686 108.800 -0.986 0.000 2.476 208 G HA2 0.224 4.158 3.960 -0.044 0.000 0.286 208 G HA3 0.224 4.158 3.960 -0.044 0.000 0.286 208 G C -0.937 173.719 174.900 -0.407 0.000 1.177 208 G CA -0.415 44.396 45.100 -0.482 0.000 0.870 208 G HN 0.680 nan 8.290 nan 0.000 0.528 209 H N 0.103 119.180 119.070 0.013 0.000 2.600 209 H HA 0.237 4.767 4.556 -0.044 0.000 0.357 209 H C 0.049 175.431 175.328 0.091 0.000 1.106 209 H CA -0.525 55.545 56.048 0.036 0.000 1.193 209 H CB 2.269 32.074 29.762 0.073 0.000 1.594 209 H HN 0.623 nan 8.280 nan 0.000 0.526 210 N N 1.595 120.385 118.700 0.149 0.000 2.362 210 N HA -0.076 4.638 4.740 -0.044 0.000 0.204 210 N C -0.149 175.430 175.510 0.114 0.000 1.166 210 N CA -0.094 53.030 53.050 0.122 0.000 0.831 210 N CB 0.316 38.842 38.487 0.065 0.000 1.008 210 N HN 0.526 nan 8.380 nan 0.000 0.472 211 D N -0.415 120.057 120.400 0.120 0.000 2.203 211 D HA -0.201 4.413 4.640 -0.044 0.000 0.199 211 D C 0.326 176.549 176.300 -0.128 0.000 0.997 211 D CA 1.506 55.495 54.000 -0.017 0.000 0.863 211 D CB 0.007 40.774 40.800 -0.056 0.000 0.928 211 D HN 0.451 nan 8.370 nan 0.000 0.458 212 Y N -0.657 119.681 120.300 0.063 0.000 2.584 212 Y HA 0.146 4.672 4.550 -0.040 0.000 0.254 212 Y C 0.160 176.086 175.900 0.045 0.000 1.177 212 Y CA -0.386 57.743 58.100 0.049 0.000 1.216 212 Y CB 0.596 39.087 38.460 0.051 0.000 1.172 212 Y HN -0.228 nan 8.280 nan 0.000 0.529 213 D N 0.506 121.003 120.400 0.162 0.000 2.746 213 D HA -0.203 4.411 4.640 -0.044 0.000 0.236 213 D C -0.044 176.328 176.300 0.120 0.000 1.129 213 D CA 0.767 54.832 54.000 0.109 0.000 0.691 213 D CB -1.082 39.763 40.800 0.076 0.000 1.077 213 D HN 0.472 nan 8.370 nan 0.000 0.432 214 L N -0.439 120.877 121.223 0.154 0.000 2.966 214 L HA 0.144 4.458 4.340 -0.044 0.000 0.262 214 L C 2.219 179.177 176.870 0.147 0.000 1.165 214 L CA 0.487 55.407 54.840 0.133 0.000 0.978 214 L CB 0.130 42.268 42.059 0.132 0.000 1.337 214 L HN 0.183 nan 8.230 nan 0.000 0.563 215 S N 0.232 116.025 115.700 0.155 0.000 2.382 215 S HA -0.175 4.269 4.470 -0.044 0.000 0.228 215 S C 1.927 176.627 174.600 0.167 0.000 1.027 215 S CA 1.379 59.689 58.200 0.182 0.000 0.991 215 S CB -0.831 62.437 63.200 0.112 0.000 0.823 215 S HN 0.310 nan 8.310 nan 0.000 0.469 216 V N 0.410 120.385 119.914 0.103 0.000 2.453 216 V HA 0.173 4.266 4.120 -0.044 0.000 0.247 216 V C 2.734 178.877 176.094 0.081 0.000 1.048 216 V CA 1.255 63.605 62.300 0.083 0.000 1.049 216 V CB -1.682 30.168 31.823 0.045 0.000 0.672 216 V HN 0.548 nan 8.190 nan 0.000 0.457 217 A N 1.192 124.055 122.820 0.071 0.000 1.902 217 A HA -0.178 4.116 4.320 -0.044 0.000 0.217 217 A C 2.082 179.691 177.584 0.040 0.000 1.181 217 A CA 2.072 54.138 52.037 0.049 0.000 0.623 217 A CB -0.945 18.080 19.000 0.042 0.000 0.818 217 A HN 0.613 nan 8.150 nan 0.000 0.443 218 N N 0.468 119.210 118.700 0.069 0.000 2.120 218 N HA -0.103 4.610 4.740 -0.044 0.000 0.188 218 N C 1.949 177.380 175.510 -0.130 0.000 1.024 218 N CA 1.622 54.668 53.050 -0.006 0.000 0.852 218 N CB -0.557 38.009 38.487 0.132 0.000 1.003 218 N HN 0.433 nan 8.380 nan 0.000 0.424 219 S N 1.161 116.914 115.700 0.088 0.000 2.383 219 S HA 0.001 4.445 4.470 -0.044 0.000 0.229 219 S C 2.088 176.708 174.600 0.034 0.000 1.030 219 S CA 0.626 58.908 58.200 0.136 0.000 1.002 219 S CB -0.232 63.109 63.200 0.236 0.000 0.829 219 S HN 0.272 nan 8.310 nan 0.000 0.467 220 L N 1.137 122.379 121.223 0.032 0.000 2.083 220 L HA -0.135 4.179 4.340 -0.044 0.000 0.209 220 L C 2.729 179.609 176.870 0.018 0.000 1.083 220 L CA 0.995 55.852 54.840 0.028 0.000 0.752 220 L CB -0.538 41.537 42.059 0.027 0.000 0.899 220 L HN 0.285 nan 8.230 nan 0.000 0.433 221 Q N -0.202 119.596 119.800 -0.003 0.000 2.172 221 Q HA -0.085 4.228 4.340 -0.044 0.000 0.200 221 Q C 2.406 178.437 176.000 0.052 0.000 0.964 221 Q CA 1.485 57.319 55.803 0.053 0.000 0.855 221 Q CB -0.298 28.469 28.738 0.048 0.000 0.918 221 Q HN 0.503 nan 8.270 nan 0.000 0.444 222 A N 0.811 123.556 122.820 -0.126 0.000 1.933 222 A HA -0.140 4.154 4.320 -0.044 0.000 0.218 222 A C 2.148 179.704 177.584 -0.047 0.000 1.175 222 A CA 1.020 52.944 52.037 -0.188 0.000 0.628 222 A CB -0.596 18.212 19.000 -0.320 0.000 0.814 222 A HN 0.314 nan 8.150 nan 0.000 0.444 223 I N -1.204 119.371 120.570 0.008 0.000 2.252 223 I HA -0.226 3.918 4.170 -0.044 0.000 0.245 223 I C 2.745 178.895 176.117 0.054 0.000 1.102 223 I CA 1.022 62.342 61.300 0.034 0.000 1.385 223 I CB -0.339 37.690 38.000 0.047 0.000 1.064 223 I HN 0.270 nan 8.210 nan 0.000 0.414 224 R N 0.768 121.328 120.500 0.101 0.000 2.120 224 R HA -0.115 4.199 4.340 -0.044 0.000 0.234 224 R C 2.158 178.620 176.300 0.271 0.000 1.123 224 R CA 1.517 57.727 56.100 0.184 0.000 0.975 224 R CB -0.302 30.124 30.300 0.209 0.000 0.866 224 R HN 0.352 nan 8.270 nan 0.000 0.446 225 A N -0.582 122.319 122.820 0.136 0.000 2.208 225 A HA 0.165 4.459 4.320 -0.044 0.000 0.209 225 A C 1.249 178.745 177.584 -0.148 0.000 1.161 225 A CA 1.057 52.972 52.037 -0.203 0.000 0.782 225 A CB 0.185 18.855 19.000 -0.550 0.000 0.816 225 A HN 0.465 nan 8.150 nan 0.000 0.477 226 G N -1.910 106.859 108.800 -0.053 0.000 2.159 226 G HA2 -0.119 3.815 3.960 -0.044 0.000 0.170 226 G HA3 -0.119 3.815 3.960 -0.044 0.000 0.170 226 G C 0.177 175.055 174.900 -0.037 0.000 1.007 226 G CA -0.036 45.040 45.100 -0.041 0.000 0.672 226 G HN 0.692 nan 8.290 nan 0.000 0.507 227 V N 0.644 120.535 119.914 -0.039 0.000 2.763 227 V HA 0.310 4.404 4.120 -0.044 0.000 0.306 227 V C 1.442 177.506 176.094 -0.051 0.000 1.059 227 V CA 1.230 63.519 62.300 -0.019 0.000 1.138 227 V CB 1.260 33.091 31.823 0.012 0.000 0.940 227 V HN 0.378 nan 8.190 nan 0.000 0.489 228 K N 3.351 123.659 120.400 -0.153 0.000 2.358 228 K HA 0.371 4.664 4.320 -0.044 0.000 0.197 228 K C 0.408 176.929 176.600 -0.132 0.000 1.025 228 K CA 0.434 56.560 56.287 -0.268 0.000 1.104 228 K CB 0.921 33.009 32.500 -0.688 0.000 0.855 228 K HN 0.811 nan 8.250 nan 0.000 0.531 229 G N 0.572 109.375 108.800 0.004 0.000 2.646 229 G HA2 0.599 4.532 3.960 -0.044 0.000 0.291 229 G HA3 0.599 4.532 3.960 -0.044 0.000 0.291 229 G C -1.853 173.124 174.900 0.127 0.000 1.445 229 G CA -0.704 44.482 45.100 0.144 0.000 0.814 229 G HN -0.027 nan 8.290 nan 0.000 0.495 230 L N 0.333 121.645 121.223 0.148 0.000 2.409 230 L HA 0.532 4.846 4.340 -0.044 0.000 0.262 230 L C -0.989 176.014 176.870 0.222 0.000 0.992 230 L CA -1.193 53.721 54.840 0.124 0.000 0.817 230 L CB 2.788 44.919 42.059 0.119 0.000 1.350 230 L HN 0.504 nan 8.230 nan 0.000 0.411 231 H N 1.044 120.043 119.070 -0.119 0.000 2.502 231 H HA 0.899 5.430 4.556 -0.042 0.000 0.338 231 H C -0.424 174.786 175.328 -0.197 0.000 1.155 231 H CA -0.713 55.235 56.048 -0.166 0.000 1.237 231 H CB 1.997 31.669 29.762 -0.150 0.000 1.534 231 H HN 0.757 nan 8.280 nan 0.000 0.523 232 A N 0.843 123.634 122.820 -0.049 0.000 2.566 232 A HA 0.651 4.945 4.320 -0.044 0.000 0.290 232 A C -1.067 176.476 177.584 -0.068 0.000 1.071 232 A CA -0.251 51.734 52.037 -0.088 0.000 0.658 232 A CB 0.911 19.887 19.000 -0.040 0.000 1.285 232 A HN 0.818 nan 8.150 nan 0.000 0.427 233 S N 0.142 115.808 115.700 -0.057 0.000 2.569 233 S HA 0.723 5.166 4.470 -0.044 0.000 0.280 233 S C -0.572 174.027 174.600 -0.003 0.000 1.111 233 S CA -0.765 57.424 58.200 -0.019 0.000 0.887 233 S CB 1.055 64.249 63.200 -0.009 0.000 1.095 233 S HN 0.846 nan 8.310 nan 0.000 0.476 234 I N 3.022 123.603 120.570 0.018 0.000 2.618 234 I HA 0.140 4.283 4.170 -0.044 0.000 0.284 234 I C 0.526 176.655 176.117 0.018 0.000 1.146 234 I CA 0.671 61.983 61.300 0.020 0.000 1.425 234 I CB -0.833 37.185 38.000 0.031 0.000 1.383 234 I HN 0.885 nan 8.210 nan 0.000 0.562 235 N N 4.513 123.214 118.700 0.002 0.000 2.753 235 N HA -0.210 4.503 4.740 -0.044 0.000 0.251 235 N C 1.100 176.611 175.510 0.002 0.000 1.097 235 N CA 1.232 54.281 53.050 -0.002 0.000 0.786 235 N CB -1.490 37.002 38.487 0.008 0.000 1.137 235 N HN 1.061 nan 8.380 nan 0.000 0.566 236 G N -0.392 108.407 108.800 -0.003 0.000 2.187 236 G HA2 -0.356 3.578 3.960 -0.044 0.000 0.261 236 G HA3 -0.356 3.578 3.960 -0.044 0.000 0.261 236 G C 0.167 175.076 174.900 0.015 0.000 1.000 236 G CA 0.454 45.550 45.100 -0.006 0.000 0.718 236 G HN 0.524 nan 8.290 nan 0.000 0.519 237 L N 0.097 121.341 121.223 0.035 0.000 2.559 237 L HA 0.414 4.728 4.340 -0.044 0.000 0.282 237 L C 1.065 177.975 176.870 0.067 0.000 1.232 237 L CA 1.989 56.867 54.840 0.064 0.000 0.885 237 L CB 0.403 42.528 42.059 0.110 0.000 1.131 237 L HN 1.058 nan 8.230 nan 0.000 0.498 238 G N 4.077 112.922 108.800 0.074 0.000 2.361 238 G HA2 0.005 3.939 3.960 -0.044 0.000 0.305 238 G HA3 0.005 3.939 3.960 -0.044 0.000 0.305 238 G C -1.314 173.637 174.900 0.086 0.000 1.367 238 G CA -0.878 44.279 45.100 0.094 0.000 0.951 238 G HN 0.585 nan 8.290 nan 0.000 0.615 239 E N 0.302 120.560 120.200 0.096 0.000 2.422 239 E HA 0.390 4.714 4.350 -0.044 0.000 0.260 239 E C 1.113 177.751 176.600 0.063 0.000 1.108 239 E CA 0.412 56.849 56.400 0.062 0.000 0.943 239 E CB 0.723 30.452 29.700 0.048 0.000 0.961 239 E HN 0.726 nan 8.360 nan 0.000 0.443 240 R N -0.274 120.244 120.500 0.030 0.000 3.934 240 R HA -0.337 3.977 4.340 -0.044 0.000 0.384 240 R C 1.014 177.332 176.300 0.030 0.000 0.241 240 R CA 1.442 57.553 56.100 0.018 0.000 1.241 240 R CB -1.509 28.796 30.300 0.008 0.000 0.999 240 R HN 0.662 nan 8.270 nan 0.000 0.562 241 A N 1.238 124.086 122.820 0.045 0.000 2.275 241 A HA 0.423 4.716 4.320 -0.044 0.000 0.212 241 A C 0.894 178.522 177.584 0.073 0.000 1.201 241 A CA 1.568 53.632 52.037 0.045 0.000 0.843 241 A CB -0.068 18.952 19.000 0.033 0.000 0.873 241 A HN 1.376 nan 8.150 nan 0.000 0.492 242 G N -0.192 108.677 108.800 0.115 0.000 2.741 242 G HA2 -0.209 3.725 3.960 -0.044 0.000 0.222 242 G HA3 -0.209 3.725 3.960 -0.044 0.000 0.222 242 G C -0.388 174.555 174.900 0.070 0.000 1.364 242 G CA -0.216 44.948 45.100 0.106 0.000 0.866 242 G HN 0.488 nan 8.290 nan 0.000 0.555 243 N N -0.523 118.127 118.700 -0.082 0.000 2.448 243 N HA 0.453 5.167 4.740 -0.044 0.000 0.274 243 N C 0.508 175.909 175.510 -0.181 0.000 1.239 243 N CA 0.116 52.979 53.050 -0.311 0.000 0.982 243 N CB 0.391 38.679 38.487 -0.333 0.000 1.199 243 N HN 0.704 nan 8.380 nan 0.000 0.576 244 T N 3.094 117.517 114.554 -0.218 0.000 2.908 244 T HA 0.072 4.396 4.350 -0.044 0.000 0.301 244 T C -2.194 172.466 174.700 -0.067 0.000 1.019 244 T CA -0.447 61.596 62.100 -0.094 0.000 1.152 244 T CB 0.273 69.097 68.868 -0.072 0.000 0.966 244 T HN 0.340 nan 8.240 nan 0.000 0.540 245 P HA 0.059 nan 4.420 nan 0.000 0.275 245 P C 0.958 178.241 177.300 -0.028 0.000 1.276 245 P CA -0.559 62.523 63.100 -0.030 0.000 0.782 245 P CB 0.719 32.403 31.700 -0.027 0.000 0.851 246 L N 5.630 126.839 121.223 -0.024 0.000 1.990 246 L HA -0.214 4.099 4.340 -0.044 0.000 0.213 246 L C 2.276 179.135 176.870 -0.019 0.000 1.072 246 L CA 2.358 57.189 54.840 -0.014 0.000 0.755 246 L CB -1.387 40.673 42.059 0.002 0.000 0.889 246 L HN 0.426 nan 8.230 nan 0.000 0.432 247 E N 0.234 120.418 120.200 -0.026 0.000 2.070 247 E HA -0.239 4.085 4.350 -0.044 0.000 0.197 247 E C 1.919 178.471 176.600 -0.080 0.000 1.004 247 E CA 1.798 58.168 56.400 -0.050 0.000 0.805 247 E CB -0.775 28.876 29.700 -0.083 0.000 0.744 247 E HN 0.526 nan 8.360 nan 0.000 0.451 248 A N 1.871 124.647 122.820 -0.074 0.000 1.930 248 A HA 0.064 4.358 4.320 -0.044 0.000 0.215 248 A C 2.398 179.960 177.584 -0.035 0.000 1.176 248 A CA 0.791 52.789 52.037 -0.065 0.000 0.632 248 A CB -0.608 18.359 19.000 -0.055 0.000 0.819 248 A HN 0.293 nan 8.150 nan 0.000 0.445 249 L N -0.008 121.199 121.223 -0.027 0.000 2.012 249 L HA -0.160 4.154 4.340 -0.044 0.000 0.210 249 L C 2.453 179.295 176.870 -0.046 0.000 1.073 249 L CA 1.815 56.647 54.840 -0.013 0.000 0.748 249 L CB -0.342 41.716 42.059 -0.000 0.000 0.891 249 L HN 0.271 nan 8.230 nan 0.000 0.431 250 V N -0.323 119.538 119.914 -0.088 0.000 2.295 250 V HA -0.291 3.803 4.120 -0.044 0.000 0.246 250 V C 2.582 178.468 176.094 -0.346 0.000 1.049 250 V CA 2.309 64.466 62.300 -0.239 0.000 1.024 250 V CB -0.778 30.926 31.823 -0.198 0.000 0.648 250 V HN 0.514 nan 8.190 nan 0.000 0.447 251 T N -0.535 113.955 114.554 -0.107 0.000 2.720 251 T HA -0.207 4.117 4.350 -0.044 0.000 0.268 251 T C 1.948 176.680 174.700 0.054 0.000 1.037 251 T CA 2.141 64.271 62.100 0.049 0.000 1.144 251 T CB -0.409 68.543 68.868 0.139 0.000 0.864 251 T HN 0.536 nan 8.240 nan 0.000 0.444 252 T N 1.969 116.536 114.554 0.022 0.000 2.746 252 T HA 0.064 4.388 4.350 -0.044 0.000 0.267 252 T C 1.980 176.714 174.700 0.057 0.000 1.039 252 T CA 0.786 62.911 62.100 0.042 0.000 1.142 252 T CB -0.364 68.520 68.868 0.028 0.000 0.866 252 T HN 0.315 nan 8.240 nan 0.000 0.444 253 I N 0.348 120.938 120.570 0.034 0.000 2.226 253 I HA -0.205 3.938 4.170 -0.044 0.000 0.245 253 I C 2.410 178.640 176.117 0.188 0.000 1.100 253 I CA 1.534 62.886 61.300 0.086 0.000 1.374 253 I CB -0.405 37.640 38.000 0.075 0.000 1.057 253 I HN 0.444 nan 8.210 nan 0.000 0.413 254 H N 0.012 119.123 119.070 0.068 0.000 2.357 254 H HA -0.144 4.385 4.556 -0.045 0.000 0.301 254 H C 1.464 176.824 175.328 0.054 0.000 1.082 254 H CA 1.141 57.225 56.048 0.060 0.000 1.342 254 H CB 0.178 29.983 29.762 0.072 0.000 1.389 254 H HN 0.338 nan 8.280 nan 0.000 0.511 255 D N -0.204 120.311 120.400 0.192 0.000 2.277 255 D HA -0.035 4.579 4.640 -0.044 0.000 0.209 255 D C 1.444 177.796 176.300 0.086 0.000 0.970 255 D CA 0.747 54.822 54.000 0.124 0.000 0.874 255 D CB 0.246 41.120 40.800 0.123 0.000 0.982 255 D HN 0.149 nan 8.370 nan 0.000 0.504 256 K N 0.289 120.738 120.400 0.080 0.000 2.358 256 K HA 0.224 4.518 4.320 -0.044 0.000 0.200 256 K C 0.445 177.074 176.600 0.049 0.000 1.030 256 K CA 0.000 56.320 56.287 0.056 0.000 1.097 256 K CB 1.042 33.570 32.500 0.046 0.000 0.862 256 K HN 0.140 nan 8.250 nan 0.000 0.534 257 S N -0.417 115.320 115.700 0.063 0.000 2.632 257 S HA 0.412 4.855 4.470 -0.044 0.000 0.289 257 S C 0.161 174.794 174.600 0.054 0.000 1.115 257 S CA -0.795 57.437 58.200 0.054 0.000 0.889 257 S CB 1.512 64.749 63.200 0.062 0.000 1.116 257 S HN -0.051 nan 8.310 nan 0.000 0.486 258 N N 0.840 119.565 118.700 0.042 0.000 2.322 258 N HA 0.205 4.919 4.740 -0.044 0.000 0.194 258 N C -0.223 175.310 175.510 0.038 0.000 1.126 258 N CA 0.101 53.171 53.050 0.034 0.000 0.845 258 N CB 0.310 38.811 38.487 0.024 0.000 0.976 258 N HN 0.475 nan 8.380 nan 0.000 0.475 259 S N 0.282 116.014 115.700 0.055 0.000 2.693 259 S HA 0.445 4.888 4.470 -0.044 0.000 0.276 259 S C 0.400 175.049 174.600 0.082 0.000 1.192 259 S CA -0.392 57.845 58.200 0.061 0.000 0.994 259 S CB 1.884 65.124 63.200 0.067 0.000 1.012 259 S HN 0.043 nan 8.310 nan 0.000 0.550 260 K N 0.178 120.625 120.400 0.077 0.000 2.433 260 K HA 0.699 4.992 4.320 -0.044 0.000 0.252 260 K C -0.988 175.696 176.600 0.139 0.000 1.015 260 K CA -0.793 55.542 56.287 0.080 0.000 0.860 260 K CB 1.982 34.477 32.500 -0.008 0.000 1.359 260 K HN 0.463 nan 8.250 nan 0.000 0.452 261 T N 0.271 114.948 114.554 0.204 0.000 2.883 261 T HA 0.247 4.571 4.350 -0.044 0.000 0.296 261 T C 0.163 174.967 174.700 0.173 0.000 1.117 261 T CA -0.722 61.528 62.100 0.251 0.000 1.006 261 T CB 1.116 70.225 68.868 0.402 0.000 1.191 261 T HN 0.468 nan 8.240 nan 0.000 0.508 262 N N 0.873 119.650 118.700 0.127 0.000 2.336 262 N HA 0.127 4.841 4.740 -0.044 0.000 0.189 262 N C 0.298 175.864 175.510 0.093 0.000 1.113 262 N CA 0.048 53.146 53.050 0.080 0.000 0.858 262 N CB 0.197 38.717 38.487 0.054 0.000 0.970 262 N HN 0.478 nan 8.380 nan 0.000 0.471 263 I N 2.151 122.809 120.570 0.146 0.000 2.710 263 I HA -0.070 4.074 4.170 -0.044 0.000 0.286 263 I C 0.426 176.631 176.117 0.146 0.000 1.181 263 I CA 0.224 61.605 61.300 0.134 0.000 1.430 263 I CB -0.009 38.070 38.000 0.132 0.000 1.367 263 I HN -0.104 nan 8.210 nan 0.000 0.577 264 N N 6.878 125.632 118.700 0.089 0.000 2.469 264 N HA 0.103 4.817 4.740 -0.044 0.000 0.239 264 N C 1.029 176.603 175.510 0.107 0.000 1.053 264 N CA -0.182 52.910 53.050 0.070 0.000 0.937 264 N CB 0.830 39.327 38.487 0.017 0.000 1.163 264 N HN 0.452 nan 8.380 nan 0.000 0.509 265 E N 1.525 121.804 120.200 0.132 0.000 2.171 265 E HA -0.182 4.142 4.350 -0.044 0.000 0.197 265 E C 1.214 177.904 176.600 0.149 0.000 0.997 265 E CA 0.973 57.471 56.400 0.164 0.000 0.810 265 E CB 0.060 29.793 29.700 0.056 0.000 0.738 265 E HN 0.607 nan 8.360 nan 0.000 0.467 266 I N 0.787 121.395 120.570 0.063 0.000 2.567 266 I HA -0.214 3.929 4.170 -0.044 0.000 0.257 266 I C 2.221 178.423 176.117 0.142 0.000 1.184 266 I CA 0.698 62.038 61.300 0.066 0.000 1.451 266 I CB -0.194 37.818 38.000 0.020 0.000 1.089 266 I HN 0.071 nan 8.210 nan 0.000 0.441 267 A N 0.321 123.240 122.820 0.164 0.000 2.238 267 A HA 0.134 4.428 4.320 -0.044 0.000 0.210 267 A C 2.142 179.923 177.584 0.328 0.000 1.179 267 A CA 0.093 52.286 52.037 0.261 0.000 0.827 267 A CB -0.379 18.698 19.000 0.129 0.000 0.856 267 A HN 0.304 nan 8.150 nan 0.000 0.488 268 I N -0.194 120.540 120.570 0.274 0.000 2.151 268 I HA -0.274 3.870 4.170 -0.044 0.000 0.243 268 I C 2.568 178.791 176.117 0.177 0.000 1.080 268 I CA 1.901 63.346 61.300 0.243 0.000 1.339 268 I CB -0.501 37.679 38.000 0.300 0.000 1.039 268 I HN 0.252 nan 8.210 nan 0.000 0.409 269 T N -0.308 114.361 114.554 0.193 0.000 2.708 269 T HA -0.252 4.072 4.350 -0.044 0.000 0.266 269 T C 1.812 176.533 174.700 0.036 0.000 1.037 269 T CA 1.693 63.864 62.100 0.117 0.000 1.146 269 T CB -0.256 68.699 68.868 0.145 0.000 0.865 269 T HN 0.437 nan 8.240 nan 0.000 0.435 270 E N 0.770 120.991 120.200 0.035 0.000 2.153 270 E HA -0.094 4.230 4.350 -0.044 0.000 0.194 270 E C 2.335 178.737 176.600 -0.330 0.000 0.988 270 E CA 0.899 57.218 56.400 -0.136 0.000 0.811 270 E CB -0.197 29.442 29.700 -0.101 0.000 0.746 270 E HN 0.468 nan 8.360 nan 0.000 0.466 271 A N 0.561 123.280 122.820 -0.168 0.000 1.877 271 A HA -0.206 4.088 4.320 -0.044 0.000 0.216 271 A C 2.348 179.863 177.584 -0.116 0.000 1.186 271 A CA 1.906 53.853 52.037 -0.151 0.000 0.620 271 A CB -0.946 18.167 19.000 0.188 0.000 0.822 271 A HN 0.353 nan 8.150 nan 0.000 0.443 272 S N -0.846 114.823 115.700 -0.052 0.000 2.368 272 S HA -0.186 4.258 4.470 -0.044 0.000 0.225 272 S C 2.238 176.789 174.600 -0.083 0.000 1.030 272 S CA 1.313 59.485 58.200 -0.046 0.000 0.999 272 S CB -0.362 62.822 63.200 -0.026 0.000 0.844 272 S HN 0.527 nan 8.310 nan 0.000 0.459 273 R N 0.877 121.307 120.500 -0.116 0.000 2.081 273 R HA 0.055 4.369 4.340 -0.044 0.000 0.235 273 R C 2.370 178.535 176.300 -0.225 0.000 1.131 273 R CA 0.920 56.934 56.100 -0.144 0.000 0.960 273 R CB -1.453 28.761 30.300 -0.143 0.000 0.856 273 R HN 0.447 nan 8.270 nan 0.000 0.436 274 L N 0.574 121.611 121.223 -0.310 0.000 1.970 274 L HA -0.198 4.115 4.340 -0.044 0.000 0.212 274 L C 2.348 179.053 176.870 -0.275 0.000 1.071 274 L CA 1.526 56.106 54.840 -0.433 0.000 0.751 274 L CB -0.362 41.421 42.059 -0.459 0.000 0.889 274 L HN -0.030 nan 8.230 nan 0.000 0.432 275 V N -0.150 119.698 119.914 -0.110 0.000 2.343 275 V HA -0.321 3.773 4.120 -0.044 0.000 0.247 275 V C 2.429 178.579 176.094 0.094 0.000 1.051 275 V CA 2.092 64.424 62.300 0.053 0.000 1.036 275 V CB -0.566 31.288 31.823 0.053 0.000 0.654 275 V HN 0.543 nan 8.190 nan 0.000 0.451 276 E N 0.016 120.218 120.200 0.003 0.000 2.051 276 E HA -0.198 4.126 4.350 -0.044 0.000 0.192 276 E C 2.221 178.828 176.600 0.012 0.000 0.991 276 E CA 1.822 58.227 56.400 0.008 0.000 0.799 276 E CB -0.036 29.648 29.700 -0.027 0.000 0.748 276 E HN 0.406 nan 8.360 nan 0.000 0.449 277 V N 0.519 120.395 119.914 -0.064 0.000 2.270 277 V HA -0.234 3.860 4.120 -0.044 0.000 0.245 277 V C 2.164 178.324 176.094 0.111 0.000 1.043 277 V CA 1.903 64.165 62.300 -0.063 0.000 1.014 277 V CB -0.641 31.038 31.823 -0.240 0.000 0.645 277 V HN 0.353 nan 8.190 nan 0.000 0.447 278 F N 0.939 120.942 119.950 0.088 0.000 2.171 278 F HA -0.196 4.305 4.527 -0.044 0.000 0.300 278 F C 2.758 178.692 175.800 0.223 0.000 1.090 278 F CA 1.170 59.276 58.000 0.177 0.000 1.293 278 F CB -0.304 38.825 39.000 0.215 0.000 1.013 278 F HN 0.341 nan 8.300 nan 0.000 0.486 279 S N -0.358 115.599 115.700 0.429 0.000 2.436 279 S HA 0.116 4.560 4.470 -0.044 0.000 0.228 279 S C 1.819 176.425 174.600 0.009 0.000 1.014 279 S CA 0.744 59.009 58.200 0.109 0.000 0.950 279 S CB -0.065 63.236 63.200 0.168 0.000 0.784 279 S HN 0.553 nan 8.310 nan 0.000 0.504 280 G N 1.063 109.901 108.800 0.063 0.000 2.143 280 G HA2 -0.196 3.738 3.960 -0.044 0.000 0.249 280 G HA3 -0.196 3.738 3.960 -0.044 0.000 0.249 280 G C -0.197 174.707 174.900 0.006 0.000 0.981 280 G CA 0.222 45.337 45.100 0.025 0.000 0.665 280 G HN 0.499 nan 8.290 nan 0.000 0.528 281 K N 1.110 121.518 120.400 0.013 0.000 2.292 281 K HA 0.402 4.696 4.320 -0.044 0.000 0.270 281 K C 0.789 177.394 176.600 0.007 0.000 1.062 281 K CA -0.590 55.701 56.287 0.006 0.000 0.916 281 K CB 1.067 33.572 32.500 0.009 0.000 1.166 281 K HN 0.416 nan 8.250 nan 0.000 0.458 282 R N 1.973 122.472 120.500 -0.001 0.000 2.643 282 R HA 0.255 4.569 4.340 -0.044 0.000 0.270 282 R C 0.870 177.165 176.300 -0.009 0.000 1.061 282 R CA -0.102 55.995 56.100 -0.006 0.000 1.107 282 R CB 0.240 30.535 30.300 -0.009 0.000 0.999 282 R HN 0.599 nan 8.270 nan 0.000 0.460 283 I N -1.681 118.881 120.570 -0.014 0.000 2.707 283 I HA 0.456 4.600 4.170 -0.044 0.000 0.309 283 I C 0.174 176.278 176.117 -0.023 0.000 1.001 283 I CA -1.003 60.286 61.300 -0.019 0.000 1.129 283 I CB 2.041 40.026 38.000 -0.025 0.000 1.308 283 I HN 0.540 nan 8.210 nan 0.000 0.466 284 S N 2.855 118.539 115.700 -0.027 0.000 2.617 284 S HA 0.499 4.943 4.470 -0.044 0.000 0.269 284 S C 1.059 175.636 174.600 -0.037 0.000 1.292 284 S CA -0.216 57.967 58.200 -0.029 0.000 1.010 284 S CB 1.576 64.759 63.200 -0.029 0.000 0.944 284 S HN 0.952 nan 8.310 nan 0.000 0.536 285 A N 1.298 124.098 122.820 -0.034 0.000 2.067 285 A HA -0.074 4.219 4.320 -0.044 0.000 0.219 285 A C 1.737 179.285 177.584 -0.060 0.000 1.158 285 A CA 1.265 53.279 52.037 -0.039 0.000 0.661 285 A CB -1.249 17.735 19.000 -0.027 0.000 0.801 285 A HN 1.026 nan 8.150 nan 0.000 0.452 286 N N -1.368 117.295 118.700 -0.061 0.000 2.268 286 N HA 0.056 4.770 4.740 -0.044 0.000 0.204 286 N C 0.558 176.010 175.510 -0.095 0.000 1.124 286 N CA -0.472 52.530 53.050 -0.079 0.000 0.838 286 N CB -0.018 38.434 38.487 -0.060 0.000 0.994 286 N HN 0.333 nan 8.380 nan 0.000 0.489 287 R N 1.959 122.405 120.500 -0.091 0.000 2.480 287 R HA 0.104 4.418 4.340 -0.044 0.000 0.303 287 R C -2.196 174.019 176.300 -0.143 0.000 0.985 287 R CA -1.251 54.792 56.100 -0.094 0.000 1.051 287 R CB 0.293 30.547 30.300 -0.077 0.000 0.935 287 R HN 0.085 nan 8.270 nan 0.000 0.410 288 P HA -0.157 nan 4.420 nan 0.000 0.263 288 P C 0.456 177.610 177.300 -0.244 0.000 1.162 288 P CA 0.733 63.727 63.100 -0.177 0.000 0.758 288 P CB 0.227 31.856 31.700 -0.119 0.000 0.773 289 I N 0.217 120.573 120.570 -0.356 0.000 3.899 289 I HA -0.359 3.785 4.170 -0.044 0.000 0.144 289 I C 1.149 177.026 176.117 -0.400 0.000 0.379 289 I CA 1.203 62.210 61.300 -0.489 0.000 1.237 289 I CB -1.303 36.386 38.000 -0.519 0.000 1.087 289 I HN 0.228 nan 8.210 nan 0.000 0.213 290 V N 0.128 119.887 119.914 -0.259 0.000 3.548 290 V HA 0.294 4.388 4.120 -0.044 0.000 0.279 290 V C 1.325 177.367 176.094 -0.087 0.000 1.446 290 V CA 0.724 62.949 62.300 -0.125 0.000 1.023 290 V CB 0.969 32.734 31.823 -0.098 0.000 0.820 290 V HN 0.462 nan 8.190 nan 0.000 0.438 291 G N -0.044 108.670 108.800 -0.143 0.000 2.554 291 G HA2 0.110 4.044 3.960 -0.044 0.000 0.238 291 G HA3 0.110 4.044 3.960 -0.044 0.000 0.238 291 G C 0.737 175.598 174.900 -0.066 0.000 1.259 291 G CA 0.265 45.304 45.100 -0.103 0.000 0.843 291 G HN 0.317 nan 8.290 nan 0.000 0.582 292 E N 0.171 120.357 120.200 -0.023 0.000 2.118 292 E HA -0.130 4.194 4.350 -0.044 0.000 0.195 292 E C 1.296 177.912 176.600 0.027 0.000 0.992 292 E CA 1.802 58.213 56.400 0.019 0.000 0.804 292 E CB 0.111 29.816 29.700 0.009 0.000 0.741 292 E HN 0.472 nan 8.360 nan 0.000 0.458 293 D N -0.674 119.714 120.400 -0.019 0.000 2.340 293 D HA 0.010 4.624 4.640 -0.044 0.000 0.217 293 D C 1.339 177.595 176.300 -0.074 0.000 1.081 293 D CA 0.018 54.007 54.000 -0.018 0.000 0.842 293 D CB 0.449 41.234 40.800 -0.025 0.000 0.934 293 D HN 0.064 nan 8.370 nan 0.000 0.511 294 V N -0.085 119.714 119.914 -0.191 0.000 2.720 294 V HA -0.189 3.904 4.120 -0.044 0.000 0.256 294 V C 1.174 176.971 176.094 -0.494 0.000 1.082 294 V CA 1.490 63.544 62.300 -0.410 0.000 1.101 294 V CB -0.379 31.060 31.823 -0.640 0.000 0.693 294 V HN 0.163 nan 8.190 nan 0.000 0.479 295 F N -1.247 118.714 119.950 0.018 0.000 2.678 295 F HA 0.221 4.722 4.527 -0.044 0.000 0.305 295 F C 1.182 176.998 175.800 0.027 0.000 1.090 295 F CA -0.130 57.891 58.000 0.036 0.000 1.272 295 F CB 0.033 39.065 39.000 0.053 0.000 1.060 295 F HN -0.062 nan 8.300 nan 0.000 0.576 296 T N 1.146 115.783 114.554 0.138 0.000 2.913 296 T HA 0.542 4.866 4.350 -0.044 0.000 0.287 296 T C -0.184 174.539 174.700 0.038 0.000 1.008 296 T CA -0.167 61.983 62.100 0.084 0.000 1.067 296 T CB 1.735 70.638 68.868 0.057 0.000 0.996 296 T HN 0.103 nan 8.240 nan 0.000 0.513 311 L N -0.862 120.407 121.223 0.076 0.000 2.141 311 L HA 0.194 4.507 4.340 -0.044 0.000 0.209 311 L C 0.355 177.100 176.870 -0.209 0.000 1.094 311 L CA 1.149 55.954 54.840 -0.058 0.000 0.763 311 L CB -0.156 41.881 42.059 -0.037 0.000 0.908 311 L HN 0.494 nan 8.230 nan 0.000 0.437 312 Y N 0.283 120.600 120.300 0.029 0.000 2.723 312 Y HA 0.571 5.095 4.550 -0.044 0.000 0.374 312 Y C 0.264 176.192 175.900 0.046 0.000 1.062 312 Y CA -0.780 57.340 58.100 0.033 0.000 1.321 312 Y CB 0.190 38.669 38.460 0.031 0.000 1.405 312 Y HN -0.076 nan 8.280 nan 0.000 0.583 313 A N 1.418 124.309 122.820 0.119 0.000 2.331 313 A HA 0.653 4.947 4.320 -0.044 0.000 0.320 313 A C -0.377 177.264 177.584 0.095 0.000 1.138 313 A CA -0.744 51.361 52.037 0.113 0.000 0.790 313 A CB 0.811 19.861 19.000 0.083 0.000 1.206 313 A HN 0.408 nan 8.150 nan 0.000 0.470 314 N N 1.833 120.607 118.700 0.123 0.000 2.485 314 N HA 0.432 5.146 4.740 -0.044 0.000 0.280 314 N C -2.101 173.486 175.510 0.128 0.000 1.205 314 N CA -1.637 51.483 53.050 0.117 0.000 0.959 314 N CB 1.201 39.768 38.487 0.132 0.000 1.206 314 N HN 0.239 nan 8.380 nan 0.000 0.545 315 P HA 0.136 nan 4.420 nan 0.000 0.230 315 P C 0.032 177.443 177.300 0.185 0.000 1.158 315 P CA 0.848 64.019 63.100 0.117 0.000 0.769 315 P CB 0.247 32.009 31.700 0.104 0.000 0.807 316 I N 0.552 121.279 120.570 0.262 0.000 2.243 316 I HA 0.066 4.210 4.170 -0.044 0.000 0.297 316 I C 0.117 176.563 176.117 0.549 0.000 1.161 316 I CA -0.104 61.477 61.300 0.468 0.000 1.298 316 I CB -0.455 37.760 38.000 0.359 0.000 1.475 316 I HN -0.166 nan 8.210 nan 0.000 0.561 317 L N 7.670 129.114 121.223 0.369 0.000 2.334 317 L HA 0.405 4.719 4.340 -0.044 0.000 0.275 317 L C -1.118 175.664 176.870 -0.146 0.000 1.036 317 L CA -1.684 53.229 54.840 0.121 0.000 0.807 317 L CB 1.272 43.331 42.059 0.000 0.000 1.231 317 L HN 0.195 nan 8.230 nan 0.000 0.438 318 P HA -0.218 nan 4.420 nan 0.000 0.215 318 P C 0.883 177.968 177.300 -0.359 0.000 1.153 318 P CA 1.468 63.930 63.100 -1.062 0.000 0.853 318 P CB 0.112 31.221 31.700 -0.985 0.000 0.788 319 E N 0.894 120.945 120.200 -0.248 0.000 2.268 319 E HA -0.196 4.128 4.350 -0.044 0.000 0.195 319 E C 2.166 178.661 176.600 -0.175 0.000 0.995 319 E CA 0.730 57.037 56.400 -0.155 0.000 0.836 319 E CB -0.952 28.677 29.700 -0.118 0.000 0.763 319 E HN 0.273 nan 8.360 nan 0.000 0.491 320 R N 0.261 120.592 120.500 -0.282 0.000 2.120 320 R HA -0.058 4.255 4.340 -0.044 0.000 0.234 320 R C 0.847 176.774 176.300 -0.621 0.000 1.123 320 R CA 1.191 56.989 56.100 -0.503 0.000 0.975 320 R CB -0.133 29.720 30.300 -0.745 0.000 0.866 320 R HN 0.158 nan 8.270 nan 0.000 0.446 321 F N -0.334 119.623 119.950 0.011 0.000 2.750 321 F HA 0.372 4.872 4.527 -0.045 0.000 0.297 321 F C 1.154 176.977 175.800 0.038 0.000 1.138 321 F CA 0.204 58.239 58.000 0.058 0.000 1.346 321 F CB 1.145 40.222 39.000 0.129 0.000 0.965 321 F HN 0.214 nan 8.300 nan 0.000 0.514 322 G N 1.068 109.913 108.800 0.075 0.000 2.143 322 G HA2 -0.306 3.628 3.960 -0.044 0.000 0.248 322 G HA3 -0.306 3.628 3.960 -0.044 0.000 0.248 322 G C 0.351 175.278 174.900 0.045 0.000 0.991 322 G CA 0.062 45.199 45.100 0.060 0.000 0.689 322 G HN 0.439 nan 8.290 nan 0.000 0.522 323 R N 0.011 120.520 120.500 0.015 0.000 2.875 323 R HA 0.627 4.941 4.340 -0.044 0.000 0.251 323 R C 1.257 177.506 176.300 -0.085 0.000 1.123 323 R CA -0.306 55.783 56.100 -0.018 0.000 1.064 323 R CB 0.431 30.734 30.300 0.006 0.000 1.205 323 R HN 0.057 nan 8.270 nan 0.000 0.503 324 K N 0.014 120.375 120.400 -0.064 0.000 2.975 324 K HA -0.329 3.964 4.320 -0.044 0.000 0.257 324 K C -0.869 175.697 176.600 -0.056 0.000 1.005 324 K CA 1.694 57.942 56.287 -0.065 0.000 0.738 324 K CB -0.990 31.443 32.500 -0.112 0.000 1.236 324 K HN 0.913 nan 8.250 nan 0.000 0.483 325 R N 0.000 120.476 120.500 -0.040 0.000 2.786 325 R HA 0.000 4.314 4.340 -0.044 0.000 0.208 325 R CA 0.000 56.081 56.100 -0.032 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