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 2xzk_1_A DATA FIRST_RESID 22 DATA SEQUENCE NDPAKSAAPY HDEFPLFRSA NMASPDKLST GIGFHSFRIP AVVRTTTGRI DATA SEQUENCE LAFAEGRRHT NQDFGDINLV YKRTKTTANN GASPSDWEPL REVVGSGAGT DATA SEQUENCE WGNPTPVVDD DNTIYLFLSW NGATYSQNGK DVLPDGTVTK KIDSTWEGRR DATA SEQUENCE HLYLTESRDD GNTWSKPVDL TKELTPDGWA WDAVGPGNGI RLTTGELVIP DATA SEQUENCE AMGRNIIGRG APGNRTWSVQ RLSGAGAEGT IVQTPDGKLY RNDRPSQKGY DATA SEQUENCE RMVARGTLEG FGAFAPDAGL PDPACQGSVL RYNSDAPART IFLNSASGTS DATA SEQUENCE RRAMRVRISY DADAKKFNYG RKLEDAKVSG AGHEGGYSSM TKTGDYKIGA DATA SEQUENCE LVESDFFNDG TGKNSYRAII WRRFNLSWIL NGPNN 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 22 N HA 0.000 nan 4.740 nan 0.000 0.220 22 N C 0.000 175.451 175.510 -0.099 0.000 1.280 22 N CA 0.000 52.984 53.050 -0.110 0.000 0.885 22 N CB 0.000 38.422 38.487 -0.108 0.000 1.341 23 D N 1.083 121.419 120.400 -0.106 0.000 2.382 23 D HA 0.168 4.808 4.640 0.001 0.000 0.259 23 D C -1.314 174.996 176.300 0.017 0.000 1.224 23 D CA -1.504 52.478 54.000 -0.031 0.000 0.894 23 D CB 0.638 41.475 40.800 0.060 0.000 1.127 23 D HN 0.310 nan 8.370 nan 0.000 0.487 24 P HA -0.068 nan 4.420 nan 0.000 0.226 24 P C 0.905 178.231 177.300 0.043 0.000 1.153 24 P CA 0.413 63.528 63.100 0.026 0.000 0.777 24 P CB 0.201 31.916 31.700 0.025 0.000 0.794 25 A N 0.717 123.576 122.820 0.064 0.000 2.121 25 A HA -0.142 4.179 4.320 0.001 0.000 0.218 25 A C 2.305 179.934 177.584 0.076 0.000 1.154 25 A CA 1.218 53.300 52.037 0.075 0.000 0.679 25 A CB -1.104 17.950 19.000 0.089 0.000 0.795 25 A HN 0.149 nan 8.150 nan 0.000 0.458 26 K N 0.634 121.073 120.400 0.064 0.000 2.280 26 K HA -0.125 4.196 4.320 0.001 0.000 0.202 26 K C 1.928 178.559 176.600 0.052 0.000 1.047 26 K CA 1.460 57.781 56.287 0.057 0.000 0.942 26 K CB -0.117 32.405 32.500 0.036 0.000 0.739 26 K HN 0.630 nan 8.250 nan 0.000 0.457 27 S N -0.392 115.335 115.700 0.046 0.000 2.496 27 S HA 0.156 4.627 4.470 0.001 0.000 0.224 27 S C 0.778 175.409 174.600 0.051 0.000 0.996 27 S CA -0.035 58.189 58.200 0.040 0.000 0.927 27 S CB 0.024 63.241 63.200 0.028 0.000 0.774 27 S HN 0.289 nan 8.310 nan 0.000 0.524 28 A N 1.673 124.532 122.820 0.065 0.000 2.406 28 A HA 0.679 4.999 4.320 0.001 0.000 0.243 28 A C 0.687 178.332 177.584 0.101 0.000 1.082 28 A CA -0.062 52.021 52.037 0.077 0.000 0.786 28 A CB -0.393 18.659 19.000 0.087 0.000 1.029 28 A HN 0.939 nan 8.150 nan 0.000 0.495 29 A N 2.894 125.778 122.820 0.106 0.000 2.524 29 A HA 0.496 4.816 4.320 0.001 0.000 0.250 29 A C -2.235 175.467 177.584 0.196 0.000 1.078 29 A CA -0.909 51.208 52.037 0.132 0.000 0.761 29 A CB -0.779 18.295 19.000 0.123 0.000 1.012 29 A HN 0.596 nan 8.150 nan 0.000 0.500 30 P HA 0.207 nan 4.420 nan 0.000 0.268 30 P C -0.971 176.565 177.300 0.395 0.000 1.205 30 P CA 0.532 63.831 63.100 0.332 0.000 0.771 30 P CB 0.197 32.090 31.700 0.322 0.000 0.858 31 Y N 3.149 123.625 120.300 0.293 0.000 2.421 31 Y HA 0.534 5.085 4.550 0.001 0.000 0.339 31 Y C -0.715 175.245 175.900 0.100 0.000 0.996 31 Y CA -0.740 57.451 58.100 0.152 0.000 1.046 31 Y CB 1.390 39.913 38.460 0.106 0.000 1.226 31 Y HN 0.636 nan 8.280 nan 0.000 0.445 32 H N 1.972 120.674 119.070 -0.613 0.000 2.980 32 H HA 0.747 5.304 4.556 0.001 0.000 0.367 32 H C -2.151 172.722 175.328 -0.757 0.000 1.206 32 H CA -1.056 54.570 56.048 -0.704 0.000 1.126 32 H CB 2.377 31.548 29.762 -0.985 0.000 1.838 32 H HN 0.478 nan 8.280 nan 0.000 0.552 33 D N 1.209 121.348 120.400 -0.434 0.000 2.931 33 D HA 0.232 4.872 4.640 0.001 0.000 0.215 33 D C -1.495 174.713 176.300 -0.153 0.000 1.297 33 D CA -0.545 53.287 54.000 -0.280 0.000 0.892 33 D CB 1.647 42.347 40.800 -0.166 0.000 1.642 33 D HN 0.798 nan 8.370 nan 0.000 0.560 34 E N 2.204 122.387 120.200 -0.028 0.000 2.335 34 E HA 0.608 4.958 4.350 0.001 0.000 0.280 34 E C -1.335 175.326 176.600 0.101 0.000 0.918 34 E CA -0.865 55.471 56.400 -0.108 0.000 0.765 34 E CB 1.390 31.034 29.700 -0.094 0.000 1.218 34 E HN 0.353 nan 8.360 nan 0.000 0.425 35 F N -2.142 117.844 119.950 0.060 0.000 2.719 35 F HA 0.630 5.157 4.527 0.001 0.000 0.309 35 F C -3.104 172.727 175.800 0.051 0.000 1.138 35 F CA -2.508 55.526 58.000 0.056 0.000 0.943 35 F CB 0.841 39.882 39.000 0.067 0.000 1.304 35 F HN 0.048 nan 8.300 nan 0.000 0.445 36 P HA 0.190 nan 4.420 nan 0.000 0.271 36 P C 0.010 177.370 177.300 0.099 0.000 1.216 36 P CA 0.004 63.178 63.100 0.125 0.000 0.771 36 P CB 1.187 32.962 31.700 0.125 0.000 0.864 37 L N 3.196 124.361 121.223 -0.096 0.000 2.577 37 L HA 0.423 4.763 4.340 0.001 0.000 0.225 37 L C -0.219 176.207 176.870 -0.740 0.000 1.053 37 L CA 0.931 55.497 54.840 -0.457 0.000 0.866 37 L CB 0.057 41.668 42.059 -0.748 0.000 1.132 37 L HN 0.129 nan 8.230 nan 0.000 0.486 38 F N 1.147 120.909 119.950 -0.312 0.000 2.434 38 F HA 0.502 5.030 4.527 0.001 0.000 0.355 38 F C 0.120 175.793 175.800 -0.212 0.000 1.115 38 F CA -0.621 57.057 58.000 -0.537 0.000 1.010 38 F CB 0.913 39.457 39.000 -0.759 0.000 1.234 38 F HN -0.283 nan 8.300 nan 0.000 0.439 39 R N 2.073 122.561 120.500 -0.020 0.000 2.198 39 R HA 0.412 4.752 4.340 0.001 0.000 0.339 39 R C 0.073 176.602 176.300 0.382 0.000 1.020 39 R CA -0.513 55.690 56.100 0.173 0.000 0.864 39 R CB 1.198 31.538 30.300 0.068 0.000 1.105 39 R HN 0.700 nan 8.270 nan 0.000 0.463 40 S N 1.611 117.552 115.700 0.401 0.000 2.596 40 S HA 0.080 4.550 4.470 0.001 0.000 0.260 40 S C 1.495 176.131 174.600 0.060 0.000 1.336 40 S CA -0.287 58.103 58.200 0.317 0.000 0.993 40 S CB 1.186 64.545 63.200 0.265 0.000 0.923 40 S HN 0.695 nan 8.310 nan 0.000 0.567 41 A N 1.586 124.393 122.820 -0.022 0.000 2.076 41 A HA -0.171 4.149 4.320 0.001 0.000 0.220 41 A C 2.044 179.413 177.584 -0.359 0.000 1.160 41 A CA 1.558 53.528 52.037 -0.112 0.000 0.653 41 A CB -1.057 17.934 19.000 -0.015 0.000 0.801 41 A HN 0.940 nan 8.150 nan 0.000 0.455 42 N N -0.660 117.571 118.700 -0.782 0.000 2.463 42 N HA 0.018 4.758 4.740 0.001 0.000 0.181 42 N C 0.590 175.775 175.510 -0.540 0.000 1.078 42 N CA 0.251 52.751 53.050 -0.916 0.000 0.902 42 N CB -0.337 37.170 38.487 -1.633 0.000 0.970 42 N HN 0.500 nan 8.380 nan 0.000 0.451 43 M N 0.742 120.121 119.600 -0.368 0.000 2.291 43 M HA 0.427 4.907 4.480 0.001 0.000 0.324 43 M C 0.480 176.715 176.300 -0.107 0.000 1.148 43 M CA -0.785 54.403 55.300 -0.186 0.000 1.104 43 M CB 1.307 33.883 32.600 -0.041 0.000 1.483 43 M HN 0.004 nan 8.290 nan 0.000 0.467 44 A N 0.943 123.726 122.820 -0.062 0.000 2.520 44 A HA 0.222 4.543 4.320 0.001 0.000 0.235 44 A C 0.632 178.202 177.584 -0.022 0.000 1.065 44 A CA -0.092 51.922 52.037 -0.039 0.000 0.764 44 A CB -0.272 18.713 19.000 -0.024 0.000 1.002 44 A HN 0.926 nan 8.150 nan 0.000 0.502 45 S N 1.309 116.996 115.700 -0.021 0.000 3.447 45 S HA -0.107 4.363 4.470 0.001 0.000 0.371 45 S C -1.960 172.643 174.600 0.004 0.000 0.951 45 S CA 0.749 58.942 58.200 -0.012 0.000 1.269 45 S CB -1.765 61.424 63.200 -0.019 0.000 0.919 45 S HN 0.816 nan 8.310 nan 0.000 0.516 46 P HA 0.166 nan 4.420 nan 0.000 0.269 46 P C -0.310 177.057 177.300 0.112 0.000 1.209 46 P CA -0.091 63.054 63.100 0.074 0.000 0.776 46 P CB 0.545 32.280 31.700 0.059 0.000 0.876 47 D N 2.692 123.207 120.400 0.193 0.000 2.343 47 D HA 0.178 4.818 4.640 0.001 0.000 0.255 47 D C 0.251 176.770 176.300 0.366 0.000 1.187 47 D CA 0.498 54.603 54.000 0.176 0.000 0.875 47 D CB 0.884 41.663 40.800 -0.034 0.000 1.136 47 D HN 0.267 nan 8.370 nan 0.000 0.469 48 K N 1.754 122.292 120.400 0.230 0.000 2.435 48 K HA 0.465 4.785 4.320 0.001 0.000 0.251 48 K C -0.066 176.645 176.600 0.185 0.000 0.954 48 K CA -0.846 55.577 56.287 0.228 0.000 0.820 48 K CB 2.124 34.681 32.500 0.096 0.000 1.292 48 K HN 0.166 nan 8.250 nan 0.000 0.436 49 L N 0.915 122.258 121.223 0.201 0.000 2.476 49 L HA 0.038 4.378 4.340 0.001 0.000 0.255 49 L C 1.790 178.698 176.870 0.063 0.000 1.218 49 L CA 0.044 54.966 54.840 0.136 0.000 0.819 49 L CB 0.663 42.820 42.059 0.163 0.000 1.119 49 L HN 0.880 nan 8.230 nan 0.000 0.485 50 S N -1.951 113.774 115.700 0.042 0.000 2.447 50 S HA -0.144 4.327 4.470 0.001 0.000 0.233 50 S C 1.489 176.101 174.600 0.021 0.000 1.006 50 S CA 1.045 59.259 58.200 0.022 0.000 0.957 50 S CB -0.743 62.466 63.200 0.015 0.000 0.773 50 S HN 0.878 nan 8.310 nan 0.000 0.507 51 T N -2.742 111.829 114.554 0.028 0.000 3.148 51 T HA 0.477 4.827 4.350 0.001 0.000 0.253 51 T C 1.663 176.366 174.700 0.004 0.000 1.134 51 T CA 0.675 62.786 62.100 0.018 0.000 1.051 51 T CB -0.303 68.580 68.868 0.025 0.000 0.959 51 T HN 1.080 nan 8.240 nan 0.000 0.525 52 G N 1.343 110.144 108.800 0.003 0.000 2.213 52 G HA2 -0.190 3.770 3.960 0.001 0.000 0.236 52 G HA3 -0.190 3.770 3.960 0.001 0.000 0.236 52 G C 0.063 174.935 174.900 -0.048 0.000 0.991 52 G CA -0.171 44.920 45.100 -0.014 0.000 0.629 52 G HN 0.537 nan 8.290 nan 0.000 0.517 53 I N 2.638 123.165 120.570 -0.071 0.000 2.662 53 I HA 0.379 4.550 4.170 0.001 0.000 0.285 53 I C 1.380 177.297 176.117 -0.333 0.000 1.161 53 I CA 0.991 62.167 61.300 -0.207 0.000 1.415 53 I CB 0.014 37.893 38.000 -0.203 0.000 1.385 53 I HN 0.238 nan 8.210 nan 0.000 0.552 54 G N 6.284 114.822 108.800 -0.436 0.000 2.552 54 G HA2 0.740 4.701 3.960 0.001 0.000 0.324 54 G HA3 0.740 4.701 3.960 0.001 0.000 0.324 54 G C -1.389 173.035 174.900 -0.794 0.000 1.217 54 G CA -0.427 44.447 45.100 -0.376 0.000 0.989 54 G HN 0.345 nan 8.290 nan 0.000 0.490 55 F N -1.016 118.897 119.950 -0.063 0.000 2.574 55 F HA 0.334 4.861 4.527 0.001 0.000 0.313 55 F C 1.057 176.742 175.800 -0.191 0.000 1.130 55 F CA -0.836 57.015 58.000 -0.248 0.000 0.936 55 F CB 1.990 40.615 39.000 -0.626 0.000 1.219 55 F HN 0.651 nan 8.300 nan 0.000 0.445 56 H N 1.254 120.301 119.070 -0.038 0.000 2.290 56 H HA 0.000 4.557 4.556 0.001 0.000 0.298 56 H C -0.177 175.183 175.328 0.053 0.000 1.087 56 H CA 1.829 57.905 56.048 0.047 0.000 1.291 56 H CB 0.490 30.228 29.762 -0.039 0.000 1.369 56 H HN 0.449 nan 8.280 nan 0.000 0.492 57 S N -1.005 114.718 115.700 0.039 0.000 2.569 57 S HA 0.456 4.927 4.470 0.001 0.000 0.280 57 S C -1.496 172.876 174.600 -0.379 0.000 1.111 57 S CA -0.652 57.544 58.200 -0.006 0.000 0.887 57 S CB 1.925 65.228 63.200 0.171 0.000 1.095 57 S HN 0.178 nan 8.310 nan 0.000 0.476 58 F N 1.730 121.723 119.950 0.073 0.000 2.467 58 F HA 0.636 5.164 4.527 0.001 0.000 0.336 58 F C 0.732 176.478 175.800 -0.091 0.000 1.123 58 F CA -0.548 57.412 58.000 -0.067 0.000 0.964 58 F CB 1.426 40.386 39.000 -0.066 0.000 1.136 58 F HN 0.231 nan 8.300 nan 0.000 0.447 59 R N 2.425 122.920 120.500 -0.008 0.000 2.817 59 R HA 0.628 4.968 4.340 0.001 0.000 0.268 59 R C -1.176 175.056 176.300 -0.113 0.000 1.027 59 R CA -1.096 54.956 56.100 -0.080 0.000 0.928 59 R CB 2.189 32.403 30.300 -0.143 0.000 1.228 59 R HN 0.547 nan 8.270 nan 0.000 0.469 60 I N -0.329 120.165 120.570 -0.126 0.000 6.738 60 I HA -0.136 4.035 4.170 0.001 0.000 0.126 60 I C -2.398 173.736 176.117 0.028 0.000 1.829 60 I CA -0.294 60.992 61.300 -0.024 0.000 2.040 60 I CB -2.315 35.668 38.000 -0.027 0.000 3.535 60 I HN 0.489 nan 8.210 nan 0.000 0.170 61 P HA 0.541 nan 4.420 nan 0.000 0.274 61 P C -0.299 177.077 177.300 0.126 0.000 1.231 61 P CA -0.055 63.070 63.100 0.041 0.000 0.790 61 P CB 2.087 33.830 31.700 0.072 0.000 0.951 62 A N 1.612 124.541 122.820 0.181 0.000 2.488 62 A HA 0.618 4.938 4.320 0.001 0.000 0.298 62 A C -1.517 176.291 177.584 0.374 0.000 1.044 62 A CA -0.727 51.460 52.037 0.249 0.000 0.693 62 A CB 1.823 20.940 19.000 0.194 0.000 1.272 62 A HN 0.397 nan 8.150 nan 0.000 0.402 63 V N 2.967 123.082 119.914 0.336 0.000 2.760 63 V HA 0.811 4.932 4.120 0.001 0.000 0.309 63 V C -1.052 175.239 176.094 0.328 0.000 1.077 63 V CA -0.190 62.321 62.300 0.352 0.000 0.910 63 V CB 2.028 34.062 31.823 0.351 0.000 1.008 63 V HN 1.753 nan 8.190 nan 0.000 0.424 64 V N 3.751 123.866 119.914 0.335 0.000 2.925 64 V HA 0.716 4.836 4.120 0.001 0.000 0.311 64 V C -0.622 175.599 176.094 0.212 0.000 1.104 64 V CA -1.066 61.398 62.300 0.274 0.000 0.954 64 V CB 1.833 33.837 31.823 0.301 0.000 1.022 64 V HN 1.036 nan 8.190 nan 0.000 0.427 65 R N 2.132 122.728 120.500 0.160 0.000 2.312 65 R HA 0.638 4.978 4.340 0.001 0.000 0.311 65 R C 0.387 176.737 176.300 0.083 0.000 1.004 65 R CA 0.290 56.450 56.100 0.100 0.000 0.902 65 R CB 1.531 31.871 30.300 0.066 0.000 1.073 65 R HN 1.143 nan 8.270 nan 0.000 0.457 66 T N -0.089 114.500 114.554 0.057 0.000 2.770 66 T HA 0.026 4.377 4.350 0.001 0.000 0.281 66 T C 1.503 176.212 174.700 0.015 0.000 0.981 66 T CA 0.015 62.142 62.100 0.045 0.000 0.955 66 T CB 1.268 70.152 68.868 0.027 0.000 1.060 66 T HN 0.711 nan 8.240 nan 0.000 0.531 67 T N -2.278 112.281 114.554 0.008 0.000 3.051 67 T HA -0.085 4.265 4.350 0.001 0.000 0.269 67 T C 1.866 176.553 174.700 -0.021 0.000 1.127 67 T CA 1.362 63.459 62.100 -0.005 0.000 1.107 67 T CB -1.273 67.594 68.868 -0.003 0.000 0.898 67 T HN 0.880 nan 8.240 nan 0.000 0.517 68 T N -2.510 112.028 114.554 -0.027 0.000 3.067 68 T HA 0.424 4.775 4.350 0.001 0.000 0.261 68 T C 1.997 176.668 174.700 -0.050 0.000 1.110 68 T CA 0.831 62.908 62.100 -0.039 0.000 1.113 68 T CB -0.467 68.374 68.868 -0.045 0.000 0.917 68 T HN 0.935 nan 8.240 nan 0.000 0.499 69 G N 1.306 110.077 108.800 -0.049 0.000 2.213 69 G HA2 -0.243 3.718 3.960 0.001 0.000 0.226 69 G HA3 -0.243 3.718 3.960 0.001 0.000 0.226 69 G C 0.194 175.048 174.900 -0.076 0.000 0.992 69 G CA -0.031 45.030 45.100 -0.065 0.000 0.632 69 G HN 0.790 nan 8.290 nan 0.000 0.511 70 R N 0.550 121.005 120.500 -0.075 0.000 2.679 70 R HA 0.500 4.840 4.340 0.001 0.000 0.268 70 R C 0.129 176.380 176.300 -0.082 0.000 1.044 70 R CA 0.053 56.090 56.100 -0.104 0.000 1.105 70 R CB 0.072 30.324 30.300 -0.080 0.000 0.989 70 R HN 0.313 nan 8.270 nan 0.000 0.447 71 I N 5.722 126.196 120.570 -0.161 0.000 2.377 71 I HA 0.242 4.412 4.170 0.001 0.000 0.293 71 I C -0.456 175.647 176.117 -0.022 0.000 0.987 71 I CA -0.655 60.593 61.300 -0.086 0.000 1.185 71 I CB 1.542 39.459 38.000 -0.138 0.000 1.341 71 I HN 0.383 nan 8.210 nan 0.000 0.455 72 L N 6.209 127.480 121.223 0.079 0.000 2.305 72 L HA 0.730 5.070 4.340 0.001 0.000 0.284 72 L C -0.047 176.787 176.870 -0.060 0.000 1.013 72 L CA -0.598 54.249 54.840 0.011 0.000 0.819 72 L CB 1.601 43.680 42.059 0.033 0.000 1.227 72 L HN 0.648 nan 8.230 nan 0.000 0.417 73 A N 3.940 126.697 122.820 -0.105 0.000 2.304 73 A HA 0.842 5.163 4.320 0.001 0.000 0.314 73 A C -1.040 176.483 177.584 -0.102 0.000 1.187 73 A CA -0.301 51.725 52.037 -0.017 0.000 0.810 73 A CB 0.497 19.485 19.000 -0.021 0.000 1.183 73 A HN 0.510 nan 8.150 nan 0.000 0.487 74 F N 1.244 121.283 119.950 0.149 0.000 2.523 74 F HA 0.830 5.357 4.527 0.001 0.000 0.329 74 F C 0.613 176.284 175.800 -0.216 0.000 1.061 74 F CA -0.099 57.914 58.000 0.021 0.000 0.967 74 F CB 2.357 41.335 39.000 -0.037 0.000 1.218 74 F HN 0.802 nan 8.300 nan 0.000 0.480 75 A N 0.588 123.338 122.820 -0.116 0.000 2.610 75 A HA 0.575 4.896 4.320 0.001 0.000 0.291 75 A C -1.528 175.976 177.584 -0.133 0.000 1.086 75 A CA -0.917 50.949 52.037 -0.286 0.000 0.677 75 A CB 1.133 19.642 19.000 -0.819 0.000 1.278 75 A HN 0.709 nan 8.150 nan 0.000 0.414 76 E N 0.507 120.641 120.200 -0.110 0.000 2.223 76 E HA 0.417 4.767 4.350 0.001 0.000 0.282 76 E C 0.270 176.771 176.600 -0.164 0.000 1.046 76 E CA -0.141 56.202 56.400 -0.094 0.000 0.857 76 E CB 1.226 30.883 29.700 -0.071 0.000 1.055 76 E HN 0.733 nan 8.360 nan 0.000 0.409 77 G N 4.062 112.676 108.800 -0.311 0.000 2.391 77 G HA2 0.131 4.091 3.960 0.001 0.000 0.305 77 G HA3 0.131 4.091 3.960 0.001 0.000 0.305 77 G C -0.132 174.581 174.900 -0.312 0.000 1.072 77 G CA -0.547 44.072 45.100 -0.801 0.000 1.016 77 G HN 0.425 nan 8.290 nan 0.000 0.418 78 R N 2.948 123.308 120.500 -0.233 0.000 2.204 78 R HA 0.219 4.560 4.340 0.001 0.000 0.341 78 R C 1.055 177.347 176.300 -0.013 0.000 1.035 78 R CA -0.789 55.258 56.100 -0.090 0.000 0.887 78 R CB 1.383 31.599 30.300 -0.139 0.000 1.114 78 R HN 0.470 nan 8.270 nan 0.000 0.473 79 R N 1.236 121.709 120.500 -0.044 0.000 2.080 79 R HA -0.133 4.208 4.340 0.001 0.000 0.236 79 R C 1.170 177.247 176.300 -0.372 0.000 1.137 79 R CA 1.551 57.468 56.100 -0.305 0.000 0.943 79 R CB 0.008 29.867 30.300 -0.735 0.000 0.846 79 R HN 0.659 nan 8.270 nan 0.000 0.431 80 H N -1.302 117.739 119.070 -0.049 0.000 2.615 80 H HA 0.171 4.727 4.556 0.001 0.000 0.275 80 H C 1.011 176.159 175.328 -0.300 0.000 0.981 80 H CA 1.069 57.056 56.048 -0.102 0.000 1.252 80 H CB 0.716 30.416 29.762 -0.103 0.000 1.447 80 H HN 0.260 nan 8.280 nan 0.000 0.498 81 T N -0.638 113.710 114.554 -0.342 0.000 2.681 81 T HA 0.128 4.479 4.350 0.001 0.000 0.296 81 T C 0.471 174.851 174.700 -0.533 0.000 1.157 81 T CA -0.633 61.026 62.100 -0.734 0.000 1.025 81 T CB 1.569 70.160 68.868 -0.462 0.000 1.441 81 T HN 0.153 nan 8.240 nan 0.000 0.504 82 N N -0.563 117.867 118.700 -0.449 0.000 2.398 82 N HA 0.082 4.823 4.740 0.001 0.000 0.188 82 N C 0.226 175.590 175.510 -0.245 0.000 1.122 82 N CA -0.206 52.722 53.050 -0.203 0.000 0.866 82 N CB -0.447 37.993 38.487 -0.078 0.000 0.970 82 N HN 0.677 nan 8.380 nan 0.000 0.462 83 Q N 0.301 119.875 119.800 -0.376 0.000 2.421 83 Q HA 0.046 4.386 4.340 0.001 0.000 0.255 83 Q C 0.143 175.861 176.000 -0.471 0.000 1.013 83 Q CA 0.185 55.676 55.803 -0.520 0.000 0.895 83 Q CB 0.615 28.748 28.738 -1.008 0.000 1.271 83 Q HN 0.430 nan 8.270 nan 0.000 0.460 84 D N 0.017 120.214 120.400 -0.338 0.000 2.340 84 D HA 0.008 4.649 4.640 0.001 0.000 0.220 84 D C -0.089 176.197 176.300 -0.025 0.000 1.039 84 D CA 0.174 54.103 54.000 -0.118 0.000 0.866 84 D CB -0.125 40.689 40.800 0.023 0.000 0.913 84 D HN 0.331 nan 8.370 nan 0.000 0.523 85 F N -1.554 118.380 119.950 -0.026 0.000 2.631 85 F HA 0.806 5.334 4.527 0.001 0.000 0.350 85 F C 0.907 176.683 175.800 -0.041 0.000 1.080 85 F CA -0.479 57.500 58.000 -0.036 0.000 1.026 85 F CB 0.918 39.900 39.000 -0.031 0.000 1.347 85 F HN 0.093 nan 8.300 nan 0.000 0.501 86 G N 0.574 109.502 108.800 0.214 0.000 2.615 86 G HA2 -0.133 3.828 3.960 0.001 0.000 0.218 86 G HA3 -0.133 3.828 3.960 0.001 0.000 0.218 86 G C -1.455 173.475 174.900 0.049 0.000 1.339 86 G CA -0.281 44.891 45.100 0.120 0.000 0.884 86 G HN 1.085 nan 8.290 nan 0.000 0.559 87 D N 0.662 121.118 120.400 0.093 0.000 2.342 87 D HA 0.489 5.129 4.640 0.001 0.000 0.260 87 D C 0.373 176.702 176.300 0.047 0.000 1.278 87 D CA 0.249 54.305 54.000 0.093 0.000 0.910 87 D CB -0.282 40.608 40.800 0.150 0.000 1.079 87 D HN 0.560 nan 8.370 nan 0.000 0.496 88 I N 3.607 124.226 120.570 0.081 0.000 2.499 88 I HA 0.280 4.451 4.170 0.001 0.000 0.288 88 I C -0.321 175.910 176.117 0.191 0.000 1.048 88 I CA -1.023 60.327 61.300 0.083 0.000 1.062 88 I CB 1.834 39.842 38.000 0.013 0.000 1.238 88 I HN 0.159 nan 8.210 nan 0.000 0.426 89 N N 5.513 124.322 118.700 0.180 0.000 2.430 89 N HA 0.418 5.159 4.740 0.001 0.000 0.298 89 N C -1.045 174.501 175.510 0.059 0.000 1.130 89 N CA -0.630 52.530 53.050 0.185 0.000 0.894 89 N CB 2.374 41.017 38.487 0.260 0.000 1.209 89 N HN 0.382 nan 8.380 nan 0.000 0.503 90 L N 2.817 124.071 121.223 0.051 0.000 2.295 90 L HA 0.328 4.669 4.340 0.001 0.000 0.288 90 L C -0.267 176.617 176.870 0.023 0.000 1.079 90 L CA -0.398 54.447 54.840 0.008 0.000 0.830 90 L CB -0.065 41.971 42.059 -0.038 0.000 1.200 90 L HN 0.361 nan 8.230 nan 0.000 0.438 91 V N 4.109 124.044 119.914 0.036 0.000 3.096 91 V HA 0.753 4.874 4.120 0.001 0.000 0.319 91 V C -0.864 175.395 176.094 0.275 0.000 1.103 91 V CA -0.626 61.747 62.300 0.122 0.000 1.016 91 V CB 1.861 33.686 31.823 0.003 0.000 1.090 91 V HN 0.729 nan 8.190 nan 0.000 0.449 92 Y N -1.216 119.124 120.300 0.066 0.000 2.677 92 Y HA 0.829 5.379 4.550 0.001 0.000 0.334 92 Y C -1.224 174.688 175.900 0.020 0.000 1.196 92 Y CA -1.555 56.554 58.100 0.015 0.000 1.059 92 Y CB 1.378 39.691 38.460 -0.245 0.000 1.315 92 Y HN 0.731 nan 8.280 nan 0.000 0.455 93 K N 2.027 122.415 120.400 -0.019 0.000 2.426 93 K HA 0.645 4.966 4.320 0.001 0.000 0.251 93 K C -1.253 175.430 176.600 0.138 0.000 0.941 93 K CA -1.153 55.057 56.287 -0.127 0.000 0.808 93 K CB 3.012 35.335 32.500 -0.295 0.000 1.265 93 K HN 0.785 nan 8.250 nan 0.000 0.432 94 R N 0.394 120.970 120.500 0.126 0.000 2.732 94 R HA 0.330 4.670 4.340 0.001 0.000 0.278 94 R C -0.167 176.085 176.300 -0.080 0.000 0.976 94 R CA -0.927 55.233 56.100 0.099 0.000 0.963 94 R CB 1.361 31.702 30.300 0.068 0.000 1.150 94 R HN 0.704 nan 8.270 nan 0.000 0.478 95 T N -0.972 113.280 114.554 -0.504 0.000 2.932 95 T HA 0.064 4.414 4.350 0.001 0.000 0.312 95 T C 0.928 175.427 174.700 -0.334 0.000 1.071 95 T CA -0.422 61.239 62.100 -0.732 0.000 1.128 95 T CB 0.886 69.239 68.868 -0.859 0.000 0.984 95 T HN 0.511 nan 8.240 nan 0.000 0.549 96 K N 0.832 121.064 120.400 -0.279 0.000 2.148 96 K HA 0.007 4.328 4.320 0.001 0.000 0.204 96 K C 1.380 177.896 176.600 -0.140 0.000 1.050 96 K CA 1.288 57.480 56.287 -0.159 0.000 0.942 96 K CB -0.121 32.304 32.500 -0.125 0.000 0.724 96 K HN 0.912 nan 8.250 nan 0.000 0.446 97 T N -3.233 111.221 114.554 -0.167 0.000 2.910 97 T HA 0.143 4.494 4.350 0.001 0.000 0.287 97 T C 1.086 175.700 174.700 -0.144 0.000 1.050 97 T CA -0.561 61.462 62.100 -0.129 0.000 1.011 97 T CB 1.660 70.464 68.868 -0.105 0.000 1.195 97 T HN 0.087 nan 8.240 nan 0.000 0.540 98 T N -2.309 112.181 114.554 -0.108 0.000 3.085 98 T HA 0.262 4.612 4.350 0.001 0.000 0.263 98 T C 1.629 176.268 174.700 -0.102 0.000 1.127 98 T CA 0.491 62.530 62.100 -0.102 0.000 1.103 98 T CB -0.375 68.448 68.868 -0.075 0.000 0.921 98 T HN 0.862 nan 8.240 nan 0.000 0.510 99 A N 2.034 124.794 122.820 -0.100 0.000 2.324 99 A HA 0.261 4.582 4.320 0.001 0.000 0.220 99 A C 1.925 179.457 177.584 -0.087 0.000 1.209 99 A CA 0.353 52.340 52.037 -0.083 0.000 0.918 99 A CB -0.228 18.735 19.000 -0.061 0.000 0.959 99 A HN 0.599 nan 8.150 nan 0.000 0.507 100 N N 0.318 118.948 118.700 -0.117 0.000 2.463 100 N HA -0.109 4.632 4.740 0.001 0.000 0.181 100 N C 0.186 175.640 175.510 -0.094 0.000 1.078 100 N CA 0.930 53.916 53.050 -0.108 0.000 0.902 100 N CB -0.534 37.871 38.487 -0.135 0.000 0.970 100 N HN 0.294 nan 8.380 nan 0.000 0.451 101 N N -0.611 118.017 118.700 -0.119 0.000 2.713 101 N HA -0.174 4.566 4.740 0.001 0.000 0.251 101 N C 0.692 176.230 175.510 0.047 0.000 1.117 101 N CA 1.238 54.265 53.050 -0.039 0.000 0.770 101 N CB -1.773 36.720 38.487 0.011 0.000 1.137 101 N HN 0.737 nan 8.380 nan 0.000 0.566 102 G N -0.575 108.099 108.800 -0.209 0.000 2.249 102 G HA2 -0.216 3.744 3.960 0.001 0.000 0.273 102 G HA3 -0.216 3.744 3.960 0.001 0.000 0.273 102 G C 1.140 176.378 174.900 0.564 0.000 1.036 102 G CA 1.137 46.098 45.100 -0.231 0.000 0.824 102 G HN 1.015 nan 8.290 nan 0.000 0.504 103 A N -0.775 122.263 122.820 0.363 0.000 1.969 103 A HA 0.454 4.774 4.320 0.001 0.000 0.218 103 A C 1.830 179.742 177.584 0.547 0.000 1.169 103 A CA 2.134 54.449 52.037 0.463 0.000 0.635 103 A CB -0.126 19.038 19.000 0.273 0.000 0.810 103 A HN 2.036 nan 8.150 nan 0.000 0.445 104 S N -2.994 112.920 115.700 0.356 0.000 2.634 104 S HA 0.593 5.064 4.470 0.001 0.000 0.296 104 S C -2.399 172.107 174.600 -0.156 0.000 1.104 104 S CA -1.321 56.908 58.200 0.048 0.000 0.920 104 S CB 1.690 64.878 63.200 -0.020 0.000 1.111 104 S HN -0.082 nan 8.310 nan 0.000 0.493 105 P HA -0.127 nan 4.420 nan 0.000 0.216 105 P C 1.554 178.815 177.300 -0.065 0.000 1.150 105 P CA 1.863 64.663 63.100 -0.500 0.000 0.843 105 P CB -0.141 31.224 31.700 -0.558 0.000 0.787 106 S N -1.908 113.739 115.700 -0.087 0.000 2.555 106 S HA -0.086 4.385 4.470 0.001 0.000 0.230 106 S C 1.418 176.003 174.600 -0.025 0.000 0.978 106 S CA 0.827 59.001 58.200 -0.043 0.000 0.934 106 S CB -0.949 62.217 63.200 -0.056 0.000 0.766 106 S HN 0.072 nan 8.310 nan 0.000 0.533 107 D N 0.352 120.744 120.400 -0.013 0.000 2.347 107 D HA 0.112 4.752 4.640 0.001 0.000 0.215 107 D C -0.515 175.631 176.300 -0.258 0.000 0.976 107 D CA 0.376 54.293 54.000 -0.137 0.000 0.884 107 D CB 0.056 40.748 40.800 -0.180 0.000 0.915 107 D HN 0.555 nan 8.370 nan 0.000 0.526 108 W N 1.659 122.897 121.300 -0.104 0.000 2.520 108 W HA 0.302 4.962 4.660 0.001 0.000 0.323 108 W C 0.762 177.187 176.519 -0.157 0.000 1.062 108 W CA -0.860 56.394 57.345 -0.152 0.000 1.215 108 W CB 1.018 30.366 29.460 -0.187 0.000 1.340 108 W HN -0.308 nan 8.180 nan 0.000 0.516 109 E N 2.729 122.975 120.200 0.076 0.000 2.409 109 E HA 0.111 4.462 4.350 0.001 0.000 0.257 109 E C -1.950 174.623 176.600 -0.045 0.000 1.150 109 E CA -1.427 54.966 56.400 -0.012 0.000 0.942 109 E CB 0.009 29.681 29.700 -0.047 0.000 0.979 109 E HN -0.007 nan 8.360 nan 0.000 0.447 110 P HA -0.005 nan 4.420 nan 0.000 0.272 110 P C -0.698 176.510 177.300 -0.153 0.000 1.240 110 P CA -0.425 62.614 63.100 -0.101 0.000 0.791 110 P CB 0.401 32.062 31.700 -0.066 0.000 0.978 111 L N 2.313 123.445 121.223 -0.153 0.000 2.578 111 L HA 0.009 4.349 4.340 0.001 0.000 0.279 111 L C 0.532 177.315 176.870 -0.145 0.000 1.227 111 L CA 1.260 56.008 54.840 -0.152 0.000 0.900 111 L CB -0.331 41.709 42.059 -0.031 0.000 1.144 111 L HN 0.323 nan 8.230 nan 0.000 0.496 112 R N 3.261 123.577 120.500 -0.306 0.000 2.939 112 R HA 0.559 4.900 4.340 0.001 0.000 0.254 112 R C -1.090 175.150 176.300 -0.100 0.000 1.123 112 R CA -0.972 54.942 56.100 -0.309 0.000 1.020 112 R CB 1.443 31.329 30.300 -0.689 0.000 1.206 112 R HN 0.613 nan 8.270 nan 0.000 0.491 113 E N 0.289 120.564 120.200 0.125 0.000 2.210 113 E HA 0.200 4.550 4.350 0.001 0.000 0.266 113 E C -0.072 176.712 176.600 0.307 0.000 0.883 113 E CA -0.444 56.092 56.400 0.226 0.000 0.761 113 E CB 1.942 31.733 29.700 0.152 0.000 1.156 113 E HN 0.320 nan 8.360 nan 0.000 0.412 114 V N 3.722 123.710 119.914 0.125 0.000 2.331 114 V HA 0.058 4.178 4.120 0.001 0.000 0.242 114 V C 0.483 176.450 176.094 -0.212 0.000 1.034 114 V CA 0.648 62.821 62.300 -0.212 0.000 1.027 114 V CB 0.643 32.100 31.823 -0.610 0.000 0.667 114 V HN 0.495 nan 8.190 nan 0.000 0.457 115 V N -1.133 118.606 119.914 -0.292 0.000 2.924 115 V HA 0.752 4.873 4.120 0.001 0.000 0.300 115 V C 0.061 175.873 176.094 -0.469 0.000 1.227 115 V CA 0.402 62.383 62.300 -0.532 0.000 0.954 115 V CB 1.799 32.986 31.823 -1.061 0.000 1.055 115 V HN 0.268 nan 8.190 nan 0.000 0.429 116 G N 2.785 111.382 108.800 -0.338 0.000 4.399 116 G HA2 0.224 4.185 3.960 0.001 0.000 0.268 116 G HA3 0.224 4.185 3.960 0.001 0.000 0.268 116 G C 0.221 175.183 174.900 0.103 0.000 1.038 116 G CA 0.503 45.582 45.100 -0.035 0.000 0.811 116 G HN 1.316 nan 8.290 nan 0.000 0.408 117 S N 0.730 116.447 115.700 0.028 0.000 2.525 117 S HA 0.545 5.015 4.470 0.001 0.000 0.285 117 S C 0.937 175.777 174.600 0.400 0.000 1.283 117 S CA 0.419 58.733 58.200 0.191 0.000 1.072 117 S CB 1.066 64.329 63.200 0.106 0.000 0.867 117 S HN 1.907 nan 8.310 nan 0.000 0.492 118 G N 1.958 110.916 108.800 0.263 0.000 2.796 118 G HA2 0.231 4.191 3.960 0.001 0.000 0.571 118 G HA3 0.231 4.191 3.960 0.001 0.000 0.571 118 G C 0.300 175.344 174.900 0.240 0.000 1.370 118 G CA -0.270 44.983 45.100 0.255 0.000 0.856 118 G HN 1.917 nan 8.290 nan 0.000 0.538 119 A N 0.058 122.991 122.820 0.189 0.000 2.423 119 A HA 0.714 5.034 4.320 0.001 0.000 0.246 119 A C 1.483 179.130 177.584 0.105 0.000 1.278 119 A CA 1.442 53.569 52.037 0.150 0.000 0.903 119 A CB -0.400 18.672 19.000 0.120 0.000 0.997 119 A HN 2.205 nan 8.150 nan 0.000 0.510 120 G N -0.930 107.924 108.800 0.091 0.000 2.510 120 G HA2 0.443 4.403 3.960 0.001 0.000 0.280 120 G HA3 0.443 4.403 3.960 0.001 0.000 0.280 120 G C -0.323 174.466 174.900 -0.185 0.000 1.386 120 G CA -0.142 44.875 45.100 -0.138 0.000 1.047 120 G HN 0.123 nan 8.290 nan 0.000 0.527 121 T N 0.500 114.762 114.554 -0.487 0.000 2.743 121 T HA 0.303 4.653 4.350 0.001 0.000 0.292 121 T C -1.275 173.196 174.700 -0.381 0.000 0.972 121 T CA 0.121 62.035 62.100 -0.310 0.000 0.967 121 T CB 0.584 69.301 68.868 -0.252 0.000 0.926 121 T HN 0.368 nan 8.240 nan 0.000 0.459 122 W N 2.540 123.839 121.300 -0.001 0.000 2.318 122 W HA 0.622 5.282 4.660 0.001 0.000 0.315 122 W C 0.625 177.140 176.519 -0.007 0.000 1.033 122 W CA -0.354 57.020 57.345 0.049 0.000 1.275 122 W CB 1.502 30.988 29.460 0.045 0.000 1.250 122 W HN 0.944 nan 8.180 nan 0.000 0.421 123 G N 1.375 110.291 108.800 0.193 0.000 2.815 123 G HA2 0.303 4.263 3.960 0.001 0.000 0.305 123 G HA3 0.303 4.263 3.960 0.001 0.000 0.305 123 G C -0.500 174.449 174.900 0.081 0.000 1.277 123 G CA -1.052 44.108 45.100 0.099 0.000 0.795 123 G HN 0.277 nan 8.290 nan 0.000 0.528 124 N N 0.519 119.256 118.700 0.063 0.000 2.714 124 N HA -0.115 4.625 4.740 0.001 0.000 0.253 124 N C -2.581 172.955 175.510 0.043 0.000 1.024 124 N CA 0.904 53.994 53.050 0.068 0.000 0.726 124 N CB -0.789 37.730 38.487 0.054 0.000 0.908 124 N HN 0.423 nan 8.380 nan 0.000 0.542 125 P HA 0.019 nan 4.420 nan 0.000 0.263 125 P C -0.590 176.677 177.300 -0.055 0.000 1.195 125 P CA 0.625 63.673 63.100 -0.086 0.000 0.762 125 P CB 0.739 32.377 31.700 -0.105 0.000 0.799 126 T N 5.237 119.753 114.554 -0.064 0.000 3.209 126 T HA 0.307 4.657 4.350 0.001 0.000 0.366 126 T C -2.507 172.216 174.700 0.039 0.000 1.293 126 T CA -1.374 60.737 62.100 0.017 0.000 1.417 126 T CB 0.993 69.892 68.868 0.053 0.000 1.013 126 T HN 0.343 nan 8.240 nan 0.000 0.572 127 P HA 0.559 nan 4.420 nan 0.000 0.281 127 P C -0.800 176.609 177.300 0.183 0.000 1.249 127 P CA -0.627 62.487 63.100 0.023 0.000 0.810 127 P CB 1.875 33.533 31.700 -0.070 0.000 1.008 128 V N 2.736 122.810 119.914 0.267 0.000 2.777 128 V HA 0.257 4.377 4.120 0.001 0.000 0.306 128 V C -0.965 175.310 176.094 0.302 0.000 1.112 128 V CA -0.877 61.597 62.300 0.289 0.000 0.917 128 V CB 2.411 34.430 31.823 0.326 0.000 1.018 128 V HN 0.202 nan 8.190 nan 0.000 0.426 129 V N 6.051 126.106 119.914 0.234 0.000 2.406 129 V HA 0.412 4.533 4.120 0.001 0.000 0.272 129 V C 0.219 176.420 176.094 0.178 0.000 1.043 129 V CA -0.194 62.215 62.300 0.182 0.000 0.915 129 V CB 1.308 33.215 31.823 0.139 0.000 0.988 129 V HN 0.930 nan 8.190 nan 0.000 0.466 130 D N 2.651 123.147 120.400 0.160 0.000 2.423 130 D HA 0.123 4.763 4.640 0.001 0.000 0.255 130 D C 0.849 177.199 176.300 0.083 0.000 1.174 130 D CA -0.428 53.667 54.000 0.158 0.000 1.008 130 D CB 1.666 42.590 40.800 0.207 0.000 1.101 130 D HN 0.611 nan 8.370 nan 0.000 0.516 131 D N -0.752 119.692 120.400 0.073 0.000 2.264 131 D HA -0.143 4.497 4.640 0.001 0.000 0.208 131 D C 0.893 177.205 176.300 0.020 0.000 0.966 131 D CA 0.843 54.869 54.000 0.043 0.000 0.864 131 D CB 0.129 40.953 40.800 0.039 0.000 0.933 131 D HN 0.411 nan 8.370 nan 0.000 0.499 132 D N -1.132 119.274 120.400 0.011 0.000 2.340 132 D HA -0.046 4.594 4.640 0.001 0.000 0.220 132 D C 0.499 176.781 176.300 -0.030 0.000 1.039 132 D CA 0.066 54.059 54.000 -0.012 0.000 0.866 132 D CB -0.439 40.349 40.800 -0.020 0.000 0.913 132 D HN 0.051 nan 8.370 nan 0.000 0.523 133 N N -0.770 117.918 118.700 -0.022 0.000 2.878 133 N HA -0.163 4.578 4.740 0.001 0.000 0.247 133 N C -1.004 174.456 175.510 -0.082 0.000 1.021 133 N CA 1.086 54.115 53.050 -0.036 0.000 0.873 133 N CB -1.985 36.479 38.487 -0.039 0.000 1.128 133 N HN 0.178 nan 8.380 nan 0.000 0.571 134 T N 1.218 115.702 114.554 -0.117 0.000 2.867 134 T HA 0.282 4.633 4.350 0.001 0.000 0.297 134 T C 0.631 175.208 174.700 -0.206 0.000 0.989 134 T CA 0.161 62.121 62.100 -0.233 0.000 1.159 134 T CB 0.254 68.903 68.868 -0.366 0.000 0.928 134 T HN 0.169 nan 8.240 nan 0.000 0.538 135 I N 4.446 124.902 120.570 -0.190 0.000 2.304 135 I HA 0.260 4.431 4.170 0.001 0.000 0.291 135 I C -0.307 175.826 176.117 0.027 0.000 1.018 135 I CA -0.552 60.747 61.300 -0.002 0.000 1.260 135 I CB 0.309 38.394 38.000 0.142 0.000 1.390 135 I HN 0.510 nan 8.210 nan 0.000 0.475 136 Y N 6.419 126.833 120.300 0.189 0.000 2.304 136 Y HA 0.509 5.059 4.550 0.001 0.000 0.328 136 Y C -0.135 175.796 175.900 0.051 0.000 1.123 136 Y CA -0.599 57.572 58.100 0.119 0.000 1.218 136 Y CB 1.241 39.795 38.460 0.156 0.000 1.207 136 Y HN 0.400 nan 8.280 nan 0.000 0.495 137 L N 5.199 126.466 121.223 0.073 0.000 2.377 137 L HA 0.538 4.879 4.340 0.001 0.000 0.270 137 L C -1.618 175.115 176.870 -0.228 0.000 0.991 137 L CA -0.550 54.197 54.840 -0.156 0.000 0.851 137 L CB -0.081 41.695 42.059 -0.471 0.000 1.218 137 L HN 0.351 nan 8.230 nan 0.000 0.420 138 F N 5.101 124.986 119.950 -0.108 0.000 2.418 138 F HA 0.571 5.099 4.527 0.001 0.000 0.341 138 F C 0.166 175.925 175.800 -0.068 0.000 1.120 138 F CA 0.103 58.040 58.000 -0.106 0.000 1.232 138 F CB 0.855 39.758 39.000 -0.161 0.000 1.175 138 F HN 0.278 nan 8.300 nan 0.000 0.569 139 L N 1.300 122.641 121.223 0.196 0.000 2.424 139 L HA 0.469 4.810 4.340 0.001 0.000 0.258 139 L C -0.698 176.309 176.870 0.228 0.000 0.995 139 L CA -0.790 54.163 54.840 0.188 0.000 0.821 139 L CB 2.458 44.669 42.059 0.252 0.000 1.383 139 L HN 0.460 nan 8.230 nan 0.000 0.410 140 S N -0.074 115.720 115.700 0.157 0.000 2.608 140 S HA 0.593 5.063 4.470 0.001 0.000 0.291 140 S C -1.527 173.148 174.600 0.126 0.000 1.146 140 S CA -0.462 57.799 58.200 0.102 0.000 1.043 140 S CB 1.725 64.886 63.200 -0.066 0.000 1.037 140 S HN 0.537 nan 8.310 nan 0.000 0.520 141 W N 3.413 124.624 121.300 -0.148 0.000 3.022 141 W HA 0.571 5.231 4.660 0.001 0.000 0.335 141 W C -1.284 175.052 176.519 -0.304 0.000 1.133 141 W CA -0.458 56.647 57.345 -0.400 0.000 1.219 141 W CB 1.119 30.151 29.460 -0.713 0.000 1.409 141 W HN 0.795 nan 8.180 nan 0.000 0.507 142 N N 3.144 121.090 118.700 -1.258 0.000 2.455 142 N HA 0.609 5.350 4.740 0.001 0.000 0.278 142 N C -0.367 173.903 175.510 -2.066 0.000 1.291 142 N CA -0.840 51.392 53.050 -1.363 0.000 0.780 142 N CB 1.473 39.643 38.487 -0.528 0.000 1.520 142 N HN 0.620 nan 8.380 nan 0.000 0.486 143 G N -0.977 106.974 108.800 -1.415 0.000 2.636 143 G HA2 0.374 4.334 3.960 0.001 0.000 0.246 143 G HA3 0.374 4.334 3.960 0.001 0.000 0.246 143 G C 1.028 175.775 174.900 -0.255 0.000 1.216 143 G CA -0.002 44.689 45.100 -0.683 0.000 0.854 143 G HN 0.754 nan 8.290 nan 0.000 0.572 144 A N -0.018 122.759 122.820 -0.072 0.000 2.076 144 A HA -0.009 4.312 4.320 0.001 0.000 0.220 144 A C 2.221 179.797 177.584 -0.014 0.000 1.160 144 A CA 2.330 54.358 52.037 -0.015 0.000 0.653 144 A CB -0.446 18.580 19.000 0.044 0.000 0.801 144 A HN 1.117 nan 8.150 nan 0.000 0.455 145 T N -4.795 109.734 114.554 -0.041 0.000 3.129 145 T HA 0.460 4.810 4.350 0.001 0.000 0.267 145 T C -0.184 174.268 174.700 -0.413 0.000 1.018 145 T CA -0.426 61.549 62.100 -0.208 0.000 0.903 145 T CB -0.403 68.306 68.868 -0.266 0.000 1.067 145 T HN 0.229 nan 8.240 nan 0.000 0.549 146 Y N 1.919 122.145 120.300 -0.124 0.000 2.485 146 Y HA 0.659 5.210 4.550 0.001 0.000 0.345 146 Y C 0.420 176.239 175.900 -0.135 0.000 0.998 146 Y CA -0.867 57.157 58.100 -0.128 0.000 1.059 146 Y CB 2.304 40.694 38.460 -0.117 0.000 1.234 146 Y HN 0.307 nan 8.280 nan 0.000 0.461 147 S N 0.574 116.265 115.700 -0.014 0.000 2.618 147 S HA 0.256 4.726 4.470 0.001 0.000 0.277 147 S C 0.339 174.927 174.600 -0.020 0.000 1.138 147 S CA -0.941 57.208 58.200 -0.085 0.000 0.844 147 S CB 2.024 64.885 63.200 -0.566 0.000 1.127 147 S HN 0.817 nan 8.310 nan 0.000 0.474 148 Q N 0.818 120.601 119.800 -0.029 0.000 2.077 148 Q HA -0.192 4.149 4.340 0.001 0.000 0.206 148 Q C 1.033 176.901 176.000 -0.220 0.000 0.989 148 Q CA 2.224 57.885 55.803 -0.237 0.000 0.853 148 Q CB -0.217 28.090 28.738 -0.717 0.000 0.907 148 Q HN 0.756 nan 8.270 nan 0.000 0.418 149 N N -0.854 117.721 118.700 -0.210 0.000 2.409 149 N HA 0.113 4.853 4.740 0.001 0.000 0.174 149 N C 0.374 175.791 175.510 -0.154 0.000 1.037 149 N CA 1.027 53.970 53.050 -0.179 0.000 0.898 149 N CB 0.768 39.155 38.487 -0.166 0.000 1.010 149 N HN 0.363 nan 8.380 nan 0.000 0.445 150 G N 1.659 110.347 108.800 -0.188 0.000 2.787 150 G HA2 -0.236 3.725 3.960 0.001 0.000 0.685 150 G HA3 -0.236 3.725 3.960 0.001 0.000 0.685 150 G C -0.244 174.531 174.900 -0.209 0.000 1.437 150 G CA -0.159 44.830 45.100 -0.184 0.000 0.872 150 G HN 0.071 nan 8.290 nan 0.000 0.566 151 K N -1.104 119.175 120.400 -0.201 0.000 3.209 151 K HA -0.151 4.169 4.320 0.001 0.000 0.289 151 K C 0.167 176.648 176.600 -0.198 0.000 1.191 151 K CA 1.818 58.002 56.287 -0.172 0.000 0.851 151 K CB -1.559 30.867 32.500 -0.122 0.000 1.242 151 K HN 0.813 nan 8.250 nan 0.000 0.480 152 D N 0.473 120.681 120.400 -0.321 0.000 2.255 152 D HA 0.260 4.900 4.640 0.001 0.000 0.249 152 D C 0.243 176.405 176.300 -0.230 0.000 1.078 152 D CA -0.392 53.396 54.000 -0.353 0.000 0.896 152 D CB 1.497 41.755 40.800 -0.904 0.000 1.194 152 D HN -0.235 nan 8.370 nan 0.000 0.429 153 V N 3.172 123.051 119.914 -0.059 0.000 2.406 153 V HA 0.202 4.322 4.120 0.001 0.000 0.272 153 V C 0.743 176.892 176.094 0.091 0.000 1.043 153 V CA -0.623 61.670 62.300 -0.012 0.000 0.915 153 V CB 0.878 32.692 31.823 -0.015 0.000 0.988 153 V HN 0.305 nan 8.190 nan 0.000 0.466 154 L N 6.525 127.784 121.223 0.061 0.000 2.466 154 L HA 0.274 4.614 4.340 0.001 0.000 0.257 154 L C -1.066 175.808 176.870 0.006 0.000 1.189 154 L CA -1.395 53.498 54.840 0.089 0.000 0.813 154 L CB 0.375 42.465 42.059 0.052 0.000 1.118 154 L HN 0.397 nan 8.230 nan 0.000 0.471 155 P HA -0.196 nan 4.420 nan 0.000 0.216 155 P C 0.508 177.753 177.300 -0.091 0.000 1.150 155 P CA 1.280 64.320 63.100 -0.101 0.000 0.843 155 P CB -0.033 31.535 31.700 -0.221 0.000 0.787 156 D N -2.362 117.988 120.400 -0.084 0.000 2.328 156 D HA 0.105 4.745 4.640 0.001 0.000 0.226 156 D C 1.403 177.673 176.300 -0.050 0.000 1.066 156 D CA 0.570 54.529 54.000 -0.068 0.000 0.861 156 D CB -0.789 39.971 40.800 -0.065 0.000 0.912 156 D HN 0.256 nan 8.370 nan 0.000 0.521 157 G N -0.590 108.183 108.800 -0.044 0.000 2.213 157 G HA2 -0.275 3.686 3.960 0.001 0.000 0.236 157 G HA3 -0.275 3.686 3.960 0.001 0.000 0.236 157 G C 0.525 175.398 174.900 -0.044 0.000 0.991 157 G CA 0.176 45.251 45.100 -0.040 0.000 0.629 157 G HN 0.457 nan 8.290 nan 0.000 0.517 158 T N 1.511 116.037 114.554 -0.047 0.000 2.908 158 T HA 0.381 4.732 4.350 0.001 0.000 0.301 158 T C 0.641 175.295 174.700 -0.076 0.000 1.019 158 T CA 0.414 62.478 62.100 -0.060 0.000 1.152 158 T CB 1.869 70.701 68.868 -0.059 0.000 0.966 158 T HN 0.526 nan 8.240 nan 0.000 0.540 159 V N 5.093 124.949 119.914 -0.096 0.000 2.432 159 V HA 0.299 4.419 4.120 0.001 0.000 0.275 159 V C 1.106 177.095 176.094 -0.174 0.000 1.043 159 V CA -0.886 61.339 62.300 -0.124 0.000 0.925 159 V CB 1.151 32.910 31.823 -0.107 0.000 0.985 159 V HN 1.121 nan 8.190 nan 0.000 0.466 160 T N 3.010 117.425 114.554 -0.231 0.000 2.898 160 T HA 0.378 4.728 4.350 0.001 0.000 0.301 160 T C -0.164 174.368 174.700 -0.280 0.000 1.049 160 T CA -0.636 61.288 62.100 -0.293 0.000 1.095 160 T CB 0.675 69.314 68.868 -0.381 0.000 0.976 160 T HN 0.571 nan 8.240 nan 0.000 0.539 161 K N 0.992 121.175 120.400 -0.363 0.000 2.118 161 K HA 0.299 4.619 4.320 0.001 0.000 0.264 161 K C 0.251 176.787 176.600 -0.106 0.000 1.000 161 K CA -0.829 55.296 56.287 -0.270 0.000 0.929 161 K CB 1.004 33.246 32.500 -0.430 0.000 1.021 161 K HN 0.576 nan 8.250 nan 0.000 0.463 162 K N 2.553 122.944 120.400 -0.014 0.000 2.401 162 K HA 0.076 4.396 4.320 0.001 0.000 0.278 162 K C -0.173 176.547 176.600 0.200 0.000 1.018 162 K CA -0.183 56.129 56.287 0.042 0.000 0.981 162 K CB 0.352 32.852 32.500 0.000 0.000 0.933 162 K HN 0.465 nan 8.250 nan 0.000 0.477 163 I N 4.918 125.602 120.570 0.190 0.000 2.821 163 I HA -0.200 3.970 4.170 0.001 0.000 0.294 163 I C 0.460 176.642 176.117 0.108 0.000 1.210 163 I CA 0.621 62.024 61.300 0.172 0.000 1.430 163 I CB 0.117 38.257 38.000 0.233 0.000 1.356 163 I HN 0.777 nan 8.210 nan 0.000 0.563 164 D N 2.769 123.195 120.400 0.043 0.000 2.758 164 D HA 0.230 4.871 4.640 0.001 0.000 0.279 164 D C 0.354 176.672 176.300 0.029 0.000 1.111 164 D CA -0.483 53.547 54.000 0.049 0.000 1.109 164 D CB 0.666 41.513 40.800 0.079 0.000 1.428 164 D HN 0.317 nan 8.370 nan 0.000 0.586 165 S N -1.907 113.825 115.700 0.052 0.000 2.575 165 S HA 0.136 4.607 4.470 0.001 0.000 0.215 165 S C 0.789 175.439 174.600 0.083 0.000 0.966 165 S CA 0.142 58.385 58.200 0.072 0.000 0.911 165 S CB -1.300 61.951 63.200 0.084 0.000 0.780 165 S HN 0.744 nan 8.310 nan 0.000 0.514 166 T N -2.248 112.348 114.554 0.070 0.000 2.813 166 T HA 0.106 4.456 4.350 0.001 0.000 0.297 166 T C 0.735 175.535 174.700 0.166 0.000 1.036 166 T CA -0.723 61.448 62.100 0.118 0.000 1.044 166 T CB 0.377 69.309 68.868 0.106 0.000 0.993 166 T HN 0.508 nan 8.240 nan 0.000 0.535 167 W N 1.318 122.641 121.300 0.038 0.000 2.358 167 W HA -0.152 4.509 4.660 0.001 0.000 0.303 167 W C 1.484 178.131 176.519 0.213 0.000 1.208 167 W CA 1.615 59.019 57.345 0.099 0.000 1.274 167 W CB -0.085 29.427 29.460 0.087 0.000 1.138 167 W HN 0.837 nan 8.180 nan 0.000 0.515 168 E N -0.500 119.784 120.200 0.140 0.000 2.208 168 E HA -0.059 4.292 4.350 0.001 0.000 0.193 168 E C 2.159 178.574 176.600 -0.309 0.000 0.988 168 E CA 1.529 57.935 56.400 0.010 0.000 0.828 168 E CB -0.824 28.959 29.700 0.140 0.000 0.763 168 E HN 0.296 nan 8.360 nan 0.000 0.478 169 G N 0.483 108.999 108.800 -0.473 0.000 3.192 169 G HA2 0.003 3.964 3.960 0.001 0.000 0.239 169 G HA3 0.003 3.964 3.960 0.001 0.000 0.239 169 G C 0.332 174.904 174.900 -0.546 0.000 1.084 169 G CA -0.447 43.952 45.100 -1.168 0.000 0.784 169 G HN 0.131 nan 8.290 nan 0.000 0.540 170 R N 0.109 120.477 120.500 -0.220 0.000 2.543 170 R HA 0.533 4.873 4.340 0.001 0.000 0.268 170 R C -0.524 175.748 176.300 -0.046 0.000 1.067 170 R CA -0.777 55.264 56.100 -0.098 0.000 1.142 170 R CB 0.904 31.160 30.300 -0.074 0.000 1.110 170 R HN -0.199 nan 8.270 nan 0.000 0.549 171 R N 1.620 122.073 120.500 -0.078 0.000 2.389 171 R HA 0.177 4.517 4.340 0.001 0.000 0.295 171 R C -0.135 176.135 176.300 -0.050 0.000 1.075 171 R CA -0.155 55.878 56.100 -0.111 0.000 1.005 171 R CB 0.539 30.612 30.300 -0.378 0.000 0.987 171 R HN 0.671 nan 8.270 nan 0.000 0.452 172 H N 1.563 120.604 119.070 -0.048 0.000 2.525 172 H HA 0.328 4.884 4.556 0.001 0.000 0.340 172 H C -0.528 174.789 175.328 -0.019 0.000 1.168 172 H CA -0.919 55.087 56.048 -0.071 0.000 1.247 172 H CB 2.250 31.974 29.762 -0.063 0.000 1.568 172 H HN 0.154 nan 8.280 nan 0.000 0.536 173 L N 2.530 123.746 121.223 -0.013 0.000 2.319 173 L HA 0.290 4.631 4.340 0.001 0.000 0.281 173 L C -1.677 175.163 176.870 -0.050 0.000 1.005 173 L CA -0.346 54.508 54.840 0.023 0.000 0.828 173 L CB 0.451 42.489 42.059 -0.035 0.000 1.227 173 L HN 0.435 nan 8.230 nan 0.000 0.415 174 Y N 4.407 124.775 120.300 0.113 0.000 2.487 174 Y HA 0.718 5.268 4.550 0.001 0.000 0.337 174 Y C -0.774 175.117 175.900 -0.016 0.000 1.076 174 Y CA -0.580 57.583 58.100 0.105 0.000 1.115 174 Y CB 2.192 40.817 38.460 0.277 0.000 1.235 174 Y HN 0.530 nan 8.280 nan 0.000 0.468 175 L N 2.028 123.291 121.223 0.066 0.000 2.409 175 L HA 0.650 4.991 4.340 0.001 0.000 0.272 175 L C -0.690 176.157 176.870 -0.038 0.000 0.980 175 L CA -0.090 54.616 54.840 -0.224 0.000 0.826 175 L CB 2.009 43.745 42.059 -0.538 0.000 1.268 175 L HN 0.647 nan 8.230 nan 0.000 0.407 176 T N 3.666 118.196 114.554 -0.040 0.000 2.916 176 T HA 0.805 5.156 4.350 0.001 0.000 0.292 176 T C -1.393 173.440 174.700 0.221 0.000 1.055 176 T CA -0.405 61.751 62.100 0.092 0.000 1.009 176 T CB 1.191 70.098 68.868 0.064 0.000 1.118 176 T HN 0.788 nan 8.240 nan 0.000 0.497 177 E N 1.184 121.542 120.200 0.264 0.000 2.408 177 E HA 0.559 4.909 4.350 0.001 0.000 0.275 177 E C -1.525 174.996 176.600 -0.130 0.000 0.935 177 E CA -0.884 55.598 56.400 0.137 0.000 0.775 177 E CB 1.727 31.373 29.700 -0.091 0.000 1.277 177 E HN 0.425 nan 8.360 nan 0.000 0.455 178 S N 0.242 115.622 115.700 -0.534 0.000 2.502 178 S HA 0.448 4.919 4.470 0.001 0.000 0.304 178 S C 0.026 174.346 174.600 -0.468 0.000 1.097 178 S CA -0.684 57.022 58.200 -0.824 0.000 1.045 178 S CB 0.795 63.018 63.200 -1.628 0.000 1.019 178 S HN 0.460 nan 8.310 nan 0.000 0.481 179 R N 2.345 122.638 120.500 -0.345 0.000 2.397 179 R HA 0.195 4.535 4.340 0.001 0.000 0.241 179 R C -0.510 175.671 176.300 -0.199 0.000 0.914 179 R CA 0.161 56.123 56.100 -0.231 0.000 1.071 179 R CB -0.205 29.997 30.300 -0.164 0.000 1.116 179 R HN 0.738 nan 8.270 nan 0.000 0.524 180 D N -0.602 119.651 120.400 -0.244 0.000 2.891 180 D HA 0.098 4.738 4.640 0.001 0.000 0.332 180 D C -0.362 175.834 176.300 -0.174 0.000 1.369 180 D CA -0.637 53.255 54.000 -0.179 0.000 0.827 180 D CB 0.134 40.844 40.800 -0.150 0.000 1.141 180 D HN -0.214 nan 8.370 nan 0.000 0.464 181 D N 0.169 120.464 120.400 -0.175 0.000 2.800 181 D HA -0.143 4.497 4.640 0.001 0.000 0.232 181 D C 1.341 177.574 176.300 -0.112 0.000 1.137 181 D CA 1.828 55.757 54.000 -0.118 0.000 0.718 181 D CB -1.270 39.484 40.800 -0.076 0.000 1.084 181 D HN 0.774 nan 8.370 nan 0.000 0.432 182 G N -0.649 107.992 108.800 -0.264 0.000 2.176 182 G HA2 -0.439 3.522 3.960 0.001 0.000 0.253 182 G HA3 -0.439 3.522 3.960 0.001 0.000 0.253 182 G C 0.990 175.833 174.900 -0.095 0.000 0.979 182 G CA 0.802 45.759 45.100 -0.239 0.000 0.641 182 G HN 0.552 nan 8.290 nan 0.000 0.530 183 N N 0.719 119.343 118.700 -0.127 0.000 2.142 183 N HA 0.058 4.799 4.740 0.001 0.000 0.186 183 N C 1.332 176.856 175.510 0.023 0.000 1.023 183 N CA 2.304 55.360 53.050 0.011 0.000 0.852 183 N CB 0.025 38.493 38.487 -0.031 0.000 0.998 183 N HN 0.911 nan 8.380 nan 0.000 0.424 184 T N -3.919 110.511 114.554 -0.207 0.000 2.906 184 T HA 0.587 4.938 4.350 0.001 0.000 0.295 184 T C -1.288 173.125 174.700 -0.478 0.000 1.075 184 T CA -0.858 61.159 62.100 -0.138 0.000 1.005 184 T CB 1.203 70.035 68.868 -0.060 0.000 1.136 184 T HN 0.119 nan 8.240 nan 0.000 0.498 185 W N 1.214 122.504 121.300 -0.017 0.000 2.819 185 W HA 0.594 5.254 4.660 0.001 0.000 0.337 185 W C 0.450 176.939 176.519 -0.050 0.000 1.077 185 W CA -0.747 56.565 57.345 -0.056 0.000 1.226 185 W CB 1.982 31.388 29.460 -0.090 0.000 1.419 185 W HN 0.988 nan 8.180 nan 0.000 0.502 186 S N 1.611 117.409 115.700 0.162 0.000 2.579 186 S HA 0.186 4.657 4.470 0.001 0.000 0.275 186 S C 0.110 174.758 174.600 0.080 0.000 1.345 186 S CA -0.703 57.552 58.200 0.092 0.000 1.031 186 S CB 0.915 64.159 63.200 0.072 0.000 0.892 186 S HN 0.485 nan 8.310 nan 0.000 0.529 187 K N 1.912 122.338 120.400 0.042 0.000 2.447 187 K HA 0.148 4.469 4.320 0.001 0.000 0.281 187 K C -2.463 174.152 176.600 0.025 0.000 1.031 187 K CA -1.405 54.884 56.287 0.003 0.000 1.019 187 K CB -0.225 32.282 32.500 0.013 0.000 0.918 187 K HN 0.391 nan 8.250 nan 0.000 0.476 188 P HA -0.057 nan 4.420 nan 0.000 0.265 188 P C -1.090 176.392 177.300 0.304 0.000 1.193 188 P CA -0.213 62.944 63.100 0.095 0.000 0.765 188 P CB 0.689 32.339 31.700 -0.083 0.000 0.823 189 V N 3.343 123.428 119.914 0.285 0.000 2.472 189 V HA 0.184 4.305 4.120 0.001 0.000 0.290 189 V C 0.428 176.563 176.094 0.067 0.000 1.037 189 V CA -0.437 61.985 62.300 0.204 0.000 0.908 189 V CB 1.524 33.410 31.823 0.106 0.000 0.985 189 V HN 0.474 nan 8.190 nan 0.000 0.454 190 D N 3.761 124.066 120.400 -0.157 0.000 2.336 190 D HA 0.239 4.879 4.640 0.001 0.000 0.249 190 D C 0.331 176.508 176.300 -0.206 0.000 1.213 190 D CA 0.133 53.791 54.000 -0.570 0.000 0.870 190 D CB 1.145 41.687 40.800 -0.431 0.000 1.076 190 D HN 0.473 nan 8.370 nan 0.000 0.483 191 L N 3.186 124.284 121.223 -0.207 0.000 2.857 191 L HA 0.061 4.401 4.340 0.001 0.000 0.249 191 L C 1.976 178.799 176.870 -0.079 0.000 1.172 191 L CA -0.149 54.640 54.840 -0.085 0.000 0.980 191 L CB 0.228 42.248 42.059 -0.065 0.000 1.299 191 L HN 0.308 nan 8.230 nan 0.000 0.535 192 T N 0.142 114.636 114.554 -0.101 0.000 2.665 192 T HA -0.237 4.114 4.350 0.001 0.000 0.268 192 T C 1.858 176.531 174.700 -0.045 0.000 1.035 192 T CA 1.619 63.658 62.100 -0.102 0.000 1.151 192 T CB -0.057 68.691 68.868 -0.201 0.000 0.862 192 T HN 0.327 nan 8.240 nan 0.000 0.438 193 K N 0.567 120.985 120.400 0.030 0.000 2.211 193 K HA -0.063 4.257 4.320 0.001 0.000 0.203 193 K C 2.411 178.980 176.600 -0.051 0.000 1.050 193 K CA 1.010 57.287 56.287 -0.016 0.000 0.945 193 K CB -0.031 32.444 32.500 -0.041 0.000 0.732 193 K HN 0.490 nan 8.250 nan 0.000 0.451 194 E N 0.637 120.814 120.200 -0.039 0.000 2.086 194 E HA -0.053 4.297 4.350 0.001 0.000 0.190 194 E C 1.242 177.807 176.600 -0.057 0.000 0.975 194 E CA 0.648 57.032 56.400 -0.028 0.000 0.813 194 E CB 0.370 30.081 29.700 0.017 0.000 0.768 194 E HN 0.182 nan 8.360 nan 0.000 0.457 195 L N 0.416 121.587 121.223 -0.088 0.000 3.016 195 L HA 0.274 4.614 4.340 0.001 0.000 0.267 195 L C -0.292 176.445 176.870 -0.222 0.000 1.182 195 L CA -0.166 54.599 54.840 -0.125 0.000 0.997 195 L CB 1.457 43.458 42.059 -0.097 0.000 1.354 195 L HN -0.089 nan 8.230 nan 0.000 0.569 196 T N 0.659 115.058 114.554 -0.259 0.000 2.824 196 T HA 0.428 4.778 4.350 0.001 0.000 0.282 196 T C -2.528 171.857 174.700 -0.526 0.000 0.993 196 T CA -1.368 60.478 62.100 -0.424 0.000 0.967 196 T CB 2.181 70.875 68.868 -0.291 0.000 0.960 196 T HN -0.235 nan 8.240 nan 0.000 0.441 197 P HA 0.199 nan 4.420 nan 0.000 0.269 197 P C -0.401 176.603 177.300 -0.493 0.000 1.209 197 P CA -0.423 62.225 63.100 -0.752 0.000 0.776 197 P CB 0.434 31.484 31.700 -1.084 0.000 0.876 198 D N 0.863 121.139 120.400 -0.207 0.000 2.399 198 D HA 0.273 4.913 4.640 0.001 0.000 0.241 198 D C 1.610 177.954 176.300 0.075 0.000 1.133 198 D CA 1.357 55.325 54.000 -0.054 0.000 0.890 198 D CB 0.096 40.879 40.800 -0.029 0.000 1.201 198 D HN 0.647 nan 8.370 nan 0.000 0.432 199 G N 0.493 109.367 108.800 0.124 0.000 2.179 199 G HA2 -0.265 3.695 3.960 0.001 0.000 0.260 199 G HA3 -0.265 3.695 3.960 0.001 0.000 0.260 199 G C -0.085 174.991 174.900 0.294 0.000 0.977 199 G CA -0.077 45.132 45.100 0.183 0.000 0.641 199 G HN 0.369 nan 8.290 nan 0.000 0.533 200 W N 0.452 121.747 121.300 -0.008 0.000 2.170 200 W HA 0.695 5.355 4.660 0.001 0.000 0.336 200 W C 0.953 177.465 176.519 -0.012 0.000 1.283 200 W CA 0.302 57.640 57.345 -0.011 0.000 1.224 200 W CB 0.956 30.394 29.460 -0.036 0.000 1.132 200 W HN 0.348 nan 8.180 nan 0.000 0.571 201 A N 3.775 126.687 122.820 0.153 0.000 2.284 201 A HA 0.147 4.468 4.320 0.001 0.000 0.219 201 A C 0.183 177.842 177.584 0.126 0.000 2.353 201 A CA -0.296 51.804 52.037 0.106 0.000 1.164 201 A CB -0.890 18.158 19.000 0.081 0.000 1.293 201 A HN 0.678 nan 8.150 nan 0.000 0.586 202 W N 1.492 122.756 121.300 -0.061 0.000 2.170 202 W HA 0.417 5.077 4.660 0.001 0.000 0.342 202 W C -1.115 175.400 176.519 -0.007 0.000 1.294 202 W CA 1.441 58.752 57.345 -0.056 0.000 1.246 202 W CB 0.647 30.048 29.460 -0.099 0.000 1.156 202 W HN 0.529 nan 8.180 nan 0.000 0.572 203 D N 2.398 122.300 120.400 -0.830 0.000 2.622 203 D HA 0.656 5.297 4.640 0.001 0.000 0.255 203 D C -1.880 173.979 176.300 -0.735 0.000 1.246 203 D CA -0.426 53.305 54.000 -0.448 0.000 0.795 203 D CB 1.705 42.462 40.800 -0.073 0.000 1.369 203 D HN 0.455 nan 8.370 nan 0.000 0.425 204 A N 0.747 123.404 122.820 -0.271 0.000 2.547 204 A HA 0.611 4.932 4.320 0.001 0.000 0.297 204 A C -1.706 175.843 177.584 -0.058 0.000 1.056 204 A CA -0.624 51.312 52.037 -0.169 0.000 0.688 204 A CB 1.593 20.585 19.000 -0.014 0.000 1.282 204 A HN 0.500 nan 8.150 nan 0.000 0.400 205 V N 2.836 122.724 119.914 -0.043 0.000 2.483 205 V HA 0.705 4.825 4.120 0.001 0.000 0.295 205 V C 1.139 177.231 176.094 -0.003 0.000 1.035 205 V CA 1.373 63.649 62.300 -0.040 0.000 0.896 205 V CB 0.986 32.784 31.823 -0.042 0.000 0.986 205 V HN 2.733 nan 8.190 nan 0.000 0.447 206 G N 7.833 116.626 108.800 -0.012 0.000 2.685 206 G HA2 -0.229 3.732 3.960 0.001 0.000 0.329 206 G HA3 -0.229 3.732 3.960 0.001 0.000 0.329 206 G C -2.243 172.683 174.900 0.043 0.000 1.271 206 G CA 0.341 45.453 45.100 0.020 0.000 1.003 206 G HN 0.843 nan 8.290 nan 0.000 0.549 207 P HA 0.515 nan 4.420 nan 0.000 0.279 207 P C 0.636 177.983 177.300 0.079 0.000 1.252 207 P CA 1.298 64.452 63.100 0.090 0.000 0.811 207 P CB 1.493 33.289 31.700 0.161 0.000 1.035 208 G N 1.250 110.100 108.800 0.083 0.000 2.067 208 G HA2 -0.029 3.931 3.960 0.001 0.000 0.080 208 G HA3 -0.029 3.931 3.960 0.001 0.000 0.080 208 G C -0.733 174.231 174.900 0.107 0.000 2.159 208 G CA 0.051 45.210 45.100 0.098 0.000 1.192 208 G HN 0.910 nan 8.290 nan 0.000 0.351 209 N N 0.524 119.286 118.700 0.103 0.000 2.935 209 N HA 0.526 5.266 4.740 0.001 0.000 0.248 209 N C -0.085 175.492 175.510 0.113 0.000 1.276 209 N CA 0.179 53.301 53.050 0.121 0.000 0.906 209 N CB 1.194 39.771 38.487 0.150 0.000 1.564 209 N HN 1.062 nan 8.380 nan 0.000 0.500 210 G N -0.132 108.747 108.800 0.131 0.000 2.557 210 G HA2 0.744 4.705 3.960 0.001 0.000 0.302 210 G HA3 0.744 4.705 3.960 0.001 0.000 0.302 210 G C -0.036 174.959 174.900 0.159 0.000 1.311 210 G CA -0.962 44.217 45.100 0.131 0.000 1.030 210 G HN 0.821 nan 8.290 nan 0.000 0.509 211 I N -3.115 117.551 120.570 0.159 0.000 3.074 211 I HA 0.730 4.901 4.170 0.001 0.000 0.310 211 I C -0.862 175.349 176.117 0.157 0.000 1.153 211 I CA -1.396 59.998 61.300 0.156 0.000 0.993 211 I CB 2.609 40.697 38.000 0.147 0.000 1.237 211 I HN 0.358 nan 8.210 nan 0.000 0.443 212 R N 3.969 124.552 120.500 0.139 0.000 2.387 212 R HA 0.620 4.961 4.340 0.001 0.000 0.314 212 R C -1.425 174.934 176.300 0.099 0.000 0.958 212 R CA -0.688 55.486 56.100 0.123 0.000 0.846 212 R CB 1.436 31.807 30.300 0.118 0.000 1.147 212 R HN 0.812 nan 8.270 nan 0.000 0.447 213 L N 2.639 123.916 121.223 0.089 0.000 2.421 213 L HA 0.230 4.571 4.340 0.001 0.000 0.263 213 L C 2.076 178.980 176.870 0.057 0.000 1.122 213 L CA -0.378 54.506 54.840 0.074 0.000 0.804 213 L CB 1.199 43.300 42.059 0.071 0.000 1.150 213 L HN 0.783 nan 8.230 nan 0.000 0.457 214 T N -3.671 110.912 114.554 0.049 0.000 2.737 214 T HA -0.196 4.154 4.350 0.001 0.000 0.269 214 T C 1.460 176.179 174.700 0.032 0.000 1.040 214 T CA 1.809 63.932 62.100 0.037 0.000 1.142 214 T CB -0.708 68.179 68.868 0.031 0.000 0.861 214 T HN 0.835 nan 8.240 nan 0.000 0.456 215 T N -2.030 112.543 114.554 0.032 0.000 3.113 215 T HA 0.485 4.836 4.350 0.001 0.000 0.256 215 T C 1.851 176.567 174.700 0.026 0.000 1.131 215 T CA 0.567 62.682 62.100 0.025 0.000 1.074 215 T CB -0.168 68.714 68.868 0.023 0.000 0.944 215 T HN 0.926 nan 8.240 nan 0.000 0.516 216 G N 0.679 109.500 108.800 0.035 0.000 2.231 216 G HA2 -0.161 3.800 3.960 0.001 0.000 0.206 216 G HA3 -0.161 3.800 3.960 0.001 0.000 0.206 216 G C -0.239 174.684 174.900 0.039 0.000 0.996 216 G CA -0.349 44.772 45.100 0.034 0.000 0.645 216 G HN 0.576 nan 8.290 nan 0.000 0.498 217 E N 0.440 120.665 120.200 0.042 0.000 2.374 217 E HA 0.663 5.014 4.350 0.001 0.000 0.260 217 E C 0.656 177.305 176.600 0.081 0.000 1.101 217 E CA -0.283 56.144 56.400 0.044 0.000 0.907 217 E CB 0.968 30.695 29.700 0.045 0.000 1.014 217 E HN 0.374 nan 8.360 nan 0.000 0.427 218 L N 1.340 122.622 121.223 0.098 0.000 2.334 218 L HA 0.488 4.828 4.340 0.001 0.000 0.277 218 L C -0.746 176.228 176.870 0.174 0.000 1.075 218 L CA -1.021 53.922 54.840 0.172 0.000 0.804 218 L CB 0.927 43.146 42.059 0.267 0.000 1.174 218 L HN 0.213 nan 8.230 nan 0.000 0.438 219 V N 4.144 124.153 119.914 0.159 0.000 2.483 219 V HA 0.440 4.561 4.120 0.001 0.000 0.297 219 V C -0.423 175.717 176.094 0.075 0.000 1.027 219 V CA -0.391 61.981 62.300 0.120 0.000 0.855 219 V CB 1.987 33.890 31.823 0.133 0.000 0.995 219 V HN 0.448 nan 8.190 nan 0.000 0.424 220 I N 7.596 128.148 120.570 -0.029 0.000 2.389 220 I HA 0.499 4.669 4.170 0.001 0.000 0.288 220 I C -2.368 173.662 176.117 -0.145 0.000 0.999 220 I CA -2.047 59.166 61.300 -0.145 0.000 1.129 220 I CB 2.309 40.015 38.000 -0.489 0.000 1.288 220 I HN 0.418 nan 8.210 nan 0.000 0.444 221 P HA 0.498 nan 4.420 nan 0.000 0.280 221 P C -1.006 176.241 177.300 -0.088 0.000 1.244 221 P CA -0.228 62.839 63.100 -0.055 0.000 0.784 221 P CB 1.752 33.457 31.700 0.008 0.000 0.913 222 A N 3.499 126.270 122.820 -0.082 0.000 2.552 222 A HA 0.636 4.956 4.320 0.001 0.000 0.288 222 A C -0.377 177.202 177.584 -0.010 0.000 1.193 222 A CA -1.083 50.916 52.037 -0.064 0.000 0.713 222 A CB 1.076 20.009 19.000 -0.113 0.000 1.305 222 A HN 0.583 nan 8.150 nan 0.000 0.424 223 M N 1.404 121.033 119.600 0.048 0.000 2.303 223 M HA 0.393 4.874 4.480 0.001 0.000 0.350 223 M C 1.178 177.592 176.300 0.189 0.000 1.518 223 M CA 2.172 57.531 55.300 0.097 0.000 1.070 223 M CB -0.262 32.419 32.600 0.135 0.000 1.910 223 M HN 2.152 nan 8.290 nan 0.000 0.458 224 G N 4.335 113.177 108.800 0.071 0.000 2.175 224 G HA2 -0.308 3.652 3.960 0.001 0.000 0.265 224 G HA3 -0.308 3.652 3.960 0.001 0.000 0.265 224 G C -0.100 174.845 174.900 0.075 0.000 0.979 224 G CA 0.924 46.087 45.100 0.106 0.000 0.663 224 G HN 1.011 nan 8.290 nan 0.000 0.533 225 R N -1.894 118.611 120.500 0.008 0.000 2.709 225 R HA 0.464 4.805 4.340 0.001 0.000 0.270 225 R C -1.670 174.578 176.300 -0.086 0.000 1.038 225 R CA -1.062 55.011 56.100 -0.044 0.000 0.872 225 R CB 0.279 30.544 30.300 -0.059 0.000 1.259 225 R HN 0.014 nan 8.270 nan 0.000 0.473 226 N N 1.277 119.920 118.700 -0.095 0.000 2.443 226 N HA 0.450 5.191 4.740 0.001 0.000 0.295 226 N C -0.575 174.884 175.510 -0.084 0.000 1.076 226 N CA -0.543 52.456 53.050 -0.085 0.000 0.919 226 N CB 1.604 40.068 38.487 -0.039 0.000 1.176 226 N HN 0.443 nan 8.380 nan 0.000 0.487 227 I N 2.489 122.976 120.570 -0.138 0.000 2.331 227 I HA 0.273 4.443 4.170 0.001 0.000 0.292 227 I C -0.138 175.988 176.117 0.015 0.000 0.998 227 I CA -0.547 60.672 61.300 -0.134 0.000 1.267 227 I CB 0.837 38.588 38.000 -0.416 0.000 1.386 227 I HN 0.166 nan 8.210 nan 0.000 0.476 228 I N 5.426 126.073 120.570 0.127 0.000 2.354 228 I HA 0.415 4.586 4.170 0.001 0.000 0.292 228 I C 0.618 176.885 176.117 0.250 0.000 0.989 228 I CA -0.457 60.942 61.300 0.164 0.000 1.188 228 I CB 1.232 39.291 38.000 0.099 0.000 1.342 228 I HN 0.568 nan 8.210 nan 0.000 0.457 229 G N 6.555 115.466 108.800 0.185 0.000 2.368 229 G HA2 0.684 4.645 3.960 0.001 0.000 0.320 229 G HA3 0.684 4.645 3.960 0.001 0.000 0.320 229 G C -0.270 174.510 174.900 -0.200 0.000 1.158 229 G CA -0.551 44.416 45.100 -0.221 0.000 0.912 229 G HN 0.532 nan 8.290 nan 0.000 0.456 230 R N 0.848 121.185 120.500 -0.273 0.000 2.888 230 R HA 0.803 5.144 4.340 0.001 0.000 0.266 230 R C 0.432 176.623 176.300 -0.183 0.000 1.020 230 R CA 0.229 56.235 56.100 -0.158 0.000 0.963 230 R CB 2.231 32.475 30.300 -0.092 0.000 1.197 230 R HN 1.145 nan 8.270 nan 0.000 0.481 231 G N 0.420 109.156 108.800 -0.107 0.000 2.512 231 G HA2 -0.068 3.893 3.960 0.001 0.000 0.210 231 G HA3 -0.068 3.893 3.960 0.001 0.000 0.210 231 G C -0.895 173.967 174.900 -0.064 0.000 1.295 231 G CA -0.469 44.579 45.100 -0.087 0.000 0.934 231 G HN 0.784 nan 8.290 nan 0.000 0.554 232 A N 1.315 124.105 122.820 -0.051 0.000 2.488 232 A HA 0.618 4.939 4.320 0.001 0.000 0.249 232 A C -1.695 175.886 177.584 -0.005 0.000 1.083 232 A CA -0.060 51.963 52.037 -0.023 0.000 0.768 232 A CB -0.277 18.713 19.000 -0.017 0.000 1.017 232 A HN 0.578 nan 8.150 nan 0.000 0.496 233 P HA 0.150 nan 4.420 nan 0.000 0.261 233 P C 1.112 178.450 177.300 0.063 0.000 1.183 233 P CA 2.095 65.228 63.100 0.055 0.000 0.761 233 P CB 0.494 32.217 31.700 0.039 0.000 0.785 234 G N 2.928 111.815 108.800 0.145 0.000 2.184 234 G HA2 -0.292 3.668 3.960 0.001 0.000 0.264 234 G HA3 -0.292 3.668 3.960 0.001 0.000 0.264 234 G C 0.599 175.588 174.900 0.148 0.000 0.975 234 G CA 0.388 45.526 45.100 0.063 0.000 0.642 234 G HN 0.647 nan 8.290 nan 0.000 0.536 235 N N -0.344 118.433 118.700 0.129 0.000 2.588 235 N HA 0.198 4.938 4.740 0.001 0.000 0.298 235 N C 0.498 175.981 175.510 -0.046 0.000 1.718 235 N CA -0.463 52.626 53.050 0.064 0.000 0.888 235 N CB 0.237 38.736 38.487 0.019 0.000 1.389 235 N HN 0.244 nan 8.380 nan 0.000 0.491 236 R N 0.027 120.440 120.500 -0.145 0.000 2.582 236 R HA 0.310 4.650 4.340 0.001 0.000 0.271 236 R C 0.130 176.008 176.300 -0.703 0.000 1.078 236 R CA -0.060 55.729 56.100 -0.517 0.000 1.127 236 R CB 0.247 29.936 30.300 -1.018 0.000 1.038 236 R HN 0.346 nan 8.270 nan 0.000 0.500 237 T N -1.445 112.760 114.554 -0.583 0.000 2.829 237 T HA 0.510 4.861 4.350 0.001 0.000 0.282 237 T C -0.401 173.983 174.700 -0.526 0.000 0.990 237 T CA -0.788 61.038 62.100 -0.456 0.000 1.028 237 T CB 0.778 69.534 68.868 -0.188 0.000 0.951 237 T HN 0.457 nan 8.240 nan 0.000 0.460 238 W N 1.852 123.151 121.300 -0.003 0.000 2.551 238 W HA 0.607 5.267 4.660 0.001 0.000 0.330 238 W C 0.490 177.000 176.519 -0.015 0.000 1.063 238 W CA -0.645 56.698 57.345 -0.004 0.000 1.222 238 W CB 1.728 31.204 29.460 0.027 0.000 1.349 238 W HN 1.019 nan 8.180 nan 0.000 0.536 239 S N 0.119 115.950 115.700 0.219 0.000 2.685 239 S HA 0.819 5.290 4.470 0.001 0.000 0.282 239 S C -1.483 173.157 174.600 0.067 0.000 1.159 239 S CA -1.026 57.238 58.200 0.106 0.000 0.833 239 S CB 1.538 64.772 63.200 0.057 0.000 1.151 239 S HN 0.219 nan 8.310 nan 0.000 0.485 240 V N 1.684 121.606 119.914 0.013 0.000 2.417 240 V HA 0.522 4.642 4.120 0.001 0.000 0.291 240 V C -0.360 175.726 176.094 -0.012 0.000 1.024 240 V CA -0.481 61.801 62.300 -0.030 0.000 0.861 240 V CB 1.303 33.073 31.823 -0.088 0.000 0.985 240 V HN 0.937 nan 8.190 nan 0.000 0.436 241 Q N 5.154 124.950 119.800 -0.006 0.000 2.430 241 Q HA 0.364 4.705 4.340 0.001 0.000 0.245 241 Q C -0.429 175.568 176.000 -0.005 0.000 1.021 241 Q CA -0.822 54.993 55.803 0.019 0.000 0.867 241 Q CB 0.663 29.437 28.738 0.059 0.000 1.210 241 Q HN 0.572 nan 8.270 nan 0.000 0.487 242 R N 3.292 123.795 120.500 0.005 0.000 2.543 242 R HA 0.341 4.681 4.340 0.001 0.000 0.277 242 R C -0.502 175.815 176.300 0.029 0.000 1.074 242 R CA -0.029 56.078 56.100 0.011 0.000 1.076 242 R CB 0.263 30.576 30.300 0.023 0.000 0.993 242 R HN 0.633 nan 8.270 nan 0.000 0.459 243 L N 0.902 122.140 121.223 0.025 0.000 2.356 243 L HA 0.270 4.611 4.340 0.001 0.000 0.277 243 L C 0.345 177.262 176.870 0.078 0.000 0.996 243 L CA -0.616 54.251 54.840 0.046 0.000 0.822 243 L CB 2.063 44.112 42.059 -0.016 0.000 1.256 243 L HN 0.492 nan 8.230 nan 0.000 0.413 244 S N 1.744 117.521 115.700 0.129 0.000 2.474 244 S HA 0.492 4.962 4.470 0.001 0.000 0.276 244 S C 0.989 175.667 174.600 0.129 0.000 1.227 244 S CA 0.634 58.899 58.200 0.108 0.000 1.050 244 S CB 0.490 63.758 63.200 0.112 0.000 0.939 244 S HN 0.998 nan 8.310 nan 0.000 0.490 245 G N 3.047 111.837 108.800 -0.016 0.000 2.176 245 G HA2 -0.148 3.813 3.960 0.001 0.000 0.253 245 G HA3 -0.148 3.813 3.960 0.001 0.000 0.253 245 G C 0.324 174.854 174.900 -0.618 0.000 0.979 245 G CA 0.034 45.062 45.100 -0.120 0.000 0.641 245 G HN 1.312 nan 8.290 nan 0.000 0.530 246 A N 0.110 122.460 122.820 -0.782 0.000 2.406 246 A HA 0.735 5.055 4.320 0.001 0.000 0.243 246 A C 1.286 178.492 177.584 -0.629 0.000 1.082 246 A CA 1.008 52.307 52.037 -1.229 0.000 0.786 246 A CB 0.286 18.931 19.000 -0.593 0.000 1.029 246 A HN 1.735 nan 8.150 nan 0.000 0.495 247 G N -1.546 106.947 108.800 -0.512 0.000 2.557 247 G HA2 0.493 4.453 3.960 0.001 0.000 0.292 247 G HA3 0.493 4.453 3.960 0.001 0.000 0.292 247 G C 0.973 175.794 174.900 -0.133 0.000 1.237 247 G CA 0.191 45.143 45.100 -0.246 0.000 0.978 247 G HN 1.285 nan 8.290 nan 0.000 0.498 248 A N -1.057 121.729 122.820 -0.057 0.000 1.930 248 A HA 0.206 4.527 4.320 0.001 0.000 0.215 248 A C 1.110 178.719 177.584 0.041 0.000 1.176 248 A CA 0.839 52.893 52.037 0.028 0.000 0.632 248 A CB -0.049 19.022 19.000 0.118 0.000 0.819 248 A HN 0.574 nan 8.150 nan 0.000 0.445 249 E N 0.130 120.340 120.200 0.015 0.000 2.121 249 E HA 0.458 4.809 4.350 0.001 0.000 0.255 249 E C -0.325 176.268 176.600 -0.012 0.000 0.906 249 E CA -0.470 55.935 56.400 0.008 0.000 0.745 249 E CB 1.238 30.931 29.700 -0.013 0.000 1.155 249 E HN 0.401 nan 8.360 nan 0.000 0.424 250 G N 1.506 110.306 108.800 -0.001 0.000 2.410 250 G HA2 0.503 4.464 3.960 0.001 0.000 0.330 250 G HA3 0.503 4.464 3.960 0.001 0.000 0.330 250 G C -0.210 174.718 174.900 0.047 0.000 1.142 250 G CA -0.370 44.741 45.100 0.018 0.000 0.902 250 G HN 0.333 nan 8.290 nan 0.000 0.491 251 T N -1.763 112.845 114.554 0.090 0.000 2.908 251 T HA 0.704 5.055 4.350 0.001 0.000 0.290 251 T C -0.902 173.896 174.700 0.164 0.000 1.034 251 T CA -0.711 61.468 62.100 0.133 0.000 1.010 251 T CB 1.916 70.896 68.868 0.188 0.000 1.068 251 T HN 0.542 nan 8.240 nan 0.000 0.481 252 I N 1.686 122.372 120.570 0.193 0.000 2.647 252 I HA 0.815 4.985 4.170 0.001 0.000 0.295 252 I C -1.376 174.908 176.117 0.277 0.000 1.078 252 I CA -0.805 60.634 61.300 0.233 0.000 1.048 252 I CB 1.987 40.094 38.000 0.177 0.000 1.239 252 I HN 0.758 nan 8.210 nan 0.000 0.421 253 V N 6.497 126.618 119.914 0.346 0.000 3.049 253 V HA 0.474 4.595 4.120 0.001 0.000 0.309 253 V C -1.098 175.135 176.094 0.232 0.000 1.148 253 V CA -0.499 61.965 62.300 0.273 0.000 0.990 253 V CB 2.259 34.242 31.823 0.266 0.000 1.039 253 V HN 0.809 nan 8.190 nan 0.000 0.430 254 Q N 2.404 122.296 119.800 0.154 0.000 2.331 254 Q HA 0.481 4.821 4.340 0.001 0.000 0.257 254 Q C -0.056 175.980 176.000 0.060 0.000 0.957 254 Q CA -0.458 55.410 55.803 0.109 0.000 0.923 254 Q CB 1.312 30.103 28.738 0.089 0.000 1.212 254 Q HN 0.955 nan 8.270 nan 0.000 0.443 255 T N 1.485 116.056 114.554 0.029 0.000 2.788 255 T HA 0.224 4.574 4.350 0.001 0.000 0.287 255 T C -1.925 172.764 174.700 -0.017 0.000 1.007 255 T CA -1.496 60.581 62.100 -0.038 0.000 1.005 255 T CB 0.523 69.342 68.868 -0.082 0.000 1.012 255 T HN 0.437 nan 8.240 nan 0.000 0.530 256 P HA -0.095 nan 4.420 nan 0.000 0.219 256 P C 1.099 178.397 177.300 -0.005 0.000 1.146 256 P CA 1.089 64.184 63.100 -0.008 0.000 0.808 256 P CB -0.158 31.535 31.700 -0.013 0.000 0.779 257 D N -1.591 118.800 120.400 -0.015 0.000 2.371 257 D HA -0.013 4.628 4.640 0.001 0.000 0.221 257 D C 1.516 177.811 176.300 -0.008 0.000 0.986 257 D CA 1.059 55.052 54.000 -0.012 0.000 0.899 257 D CB -1.086 39.702 40.800 -0.019 0.000 0.902 257 D HN 0.250 nan 8.370 nan 0.000 0.530 258 G N -0.218 108.582 108.800 -0.001 0.000 2.199 258 G HA2 -0.304 3.656 3.960 0.001 0.000 0.254 258 G HA3 -0.304 3.656 3.960 0.001 0.000 0.254 258 G C 0.346 175.247 174.900 0.001 0.000 0.982 258 G CA 0.284 45.387 45.100 0.006 0.000 0.632 258 G HN 0.493 nan 8.290 nan 0.000 0.529 259 K N -0.007 120.386 120.400 -0.013 0.000 2.120 259 K HA 0.619 4.939 4.320 0.001 0.000 0.245 259 K C 0.697 177.295 176.600 -0.003 0.000 1.024 259 K CA -0.348 55.916 56.287 -0.038 0.000 0.906 259 K CB 0.756 33.216 32.500 -0.066 0.000 1.051 259 K HN 0.227 nan 8.250 nan 0.000 0.491 260 L N 1.154 122.344 121.223 -0.054 0.000 2.379 260 L HA 0.370 4.710 4.340 0.001 0.000 0.269 260 L C -0.676 176.280 176.870 0.143 0.000 1.084 260 L CA -0.836 54.042 54.840 0.063 0.000 0.802 260 L CB 0.422 42.538 42.059 0.095 0.000 1.175 260 L HN 0.564 nan 8.230 nan 0.000 0.448 261 Y N 2.312 122.713 120.300 0.167 0.000 2.332 261 Y HA 0.411 4.962 4.550 0.001 0.000 0.325 261 Y C -0.843 175.211 175.900 0.256 0.000 1.054 261 Y CA -0.892 57.315 58.100 0.179 0.000 1.119 261 Y CB 0.924 39.453 38.460 0.116 0.000 1.168 261 Y HN 0.438 nan 8.280 nan 0.000 0.439 262 R N 4.514 125.023 120.500 0.015 0.000 2.312 262 R HA 0.311 4.652 4.340 0.001 0.000 0.311 262 R C -1.063 175.060 176.300 -0.296 0.000 1.004 262 R CA -0.516 55.560 56.100 -0.039 0.000 0.902 262 R CB 1.281 31.624 30.300 0.072 0.000 1.073 262 R HN 0.753 nan 8.270 nan 0.000 0.457 263 N N 2.626 121.253 118.700 -0.123 0.000 2.576 263 N HA 0.161 4.902 4.740 0.001 0.000 0.269 263 N C -1.565 174.003 175.510 0.095 0.000 1.058 263 N CA -0.319 52.681 53.050 -0.083 0.000 0.860 263 N CB 0.974 39.440 38.487 -0.035 0.000 1.249 263 N HN 0.338 nan 8.380 nan 0.000 0.525 264 D N 0.792 121.257 120.400 0.109 0.000 2.269 264 D HA 0.264 4.905 4.640 0.001 0.000 0.244 264 D C 0.198 176.524 176.300 0.044 0.000 0.992 264 D CA -0.399 53.642 54.000 0.068 0.000 0.894 264 D CB 1.871 42.676 40.800 0.008 0.000 1.248 264 D HN 0.360 nan 8.370 nan 0.000 0.468 265 R N 2.108 122.612 120.500 0.007 0.000 2.522 265 R HA 0.157 4.497 4.340 0.001 0.000 0.284 265 R C -2.195 174.093 176.300 -0.020 0.000 1.032 265 R CA -0.888 55.205 56.100 -0.012 0.000 1.049 265 R CB 0.286 30.555 30.300 -0.052 0.000 0.956 265 R HN 0.229 nan 8.270 nan 0.000 0.422 266 P HA 0.014 nan 4.420 nan 0.000 0.274 266 P C -0.021 177.262 177.300 -0.030 0.000 1.231 266 P CA -0.282 62.811 63.100 -0.011 0.000 0.790 266 P CB 1.409 33.117 31.700 0.014 0.000 0.951 267 S N 0.457 116.133 115.700 -0.040 0.000 2.423 267 S HA -0.080 4.391 4.470 0.001 0.000 0.231 267 S C 0.745 175.322 174.600 -0.040 0.000 1.014 267 S CA 0.608 58.779 58.200 -0.048 0.000 0.965 267 S CB -0.345 62.819 63.200 -0.060 0.000 0.785 267 S HN 0.486 nan 8.310 nan 0.000 0.495 268 Q N 0.904 120.688 119.800 -0.028 0.000 2.394 268 Q HA 0.447 4.787 4.340 0.001 0.000 0.273 268 Q C -1.048 174.934 176.000 -0.030 0.000 1.089 268 Q CA -0.669 55.118 55.803 -0.027 0.000 0.812 268 Q CB 1.566 30.292 28.738 -0.019 0.000 1.353 268 Q HN 0.285 nan 8.270 nan 0.000 0.438 269 K N 0.357 120.731 120.400 -0.042 0.000 2.561 269 K HA 0.213 4.533 4.320 0.001 0.000 0.280 269 K C 0.588 177.126 176.600 -0.103 0.000 0.975 269 K CA 1.104 57.349 56.287 -0.070 0.000 1.024 269 K CB 0.164 32.623 32.500 -0.069 0.000 0.883 269 K HN 0.929 nan 8.250 nan 0.000 0.496 270 G N 1.911 110.593 108.800 -0.197 0.000 3.118 270 G HA2 -0.031 3.929 3.960 0.001 0.000 0.105 270 G HA3 -0.031 3.929 3.960 0.001 0.000 0.105 270 G C -1.437 172.989 174.900 -0.789 0.000 1.918 270 G CA -0.526 44.318 45.100 -0.426 0.000 1.038 270 G HN 0.496 nan 8.290 nan 0.000 0.293 271 Y N 1.152 121.457 120.300 0.007 0.000 2.571 271 Y HA 0.752 5.303 4.550 0.001 0.000 0.341 271 Y C 0.130 176.036 175.900 0.010 0.000 1.076 271 Y CA -1.285 56.820 58.100 0.007 0.000 1.029 271 Y CB 1.185 39.648 38.460 0.006 0.000 1.308 271 Y HN 0.208 nan 8.280 nan 0.000 0.461 272 R N 1.950 122.549 120.500 0.164 0.000 2.698 272 R HA 0.204 4.544 4.340 0.001 0.000 0.266 272 R C -0.664 175.696 176.300 0.100 0.000 1.026 272 R CA 0.130 56.288 56.100 0.098 0.000 1.102 272 R CB 0.153 30.467 30.300 0.023 0.000 0.978 272 R HN 0.592 nan 8.270 nan 0.000 0.436 273 M N 2.647 122.308 119.600 0.102 0.000 2.149 273 M HA 0.300 4.781 4.480 0.001 0.000 0.342 273 M C -0.550 175.876 176.300 0.210 0.000 1.068 273 M CA -0.841 54.557 55.300 0.163 0.000 0.991 273 M CB 1.532 34.230 32.600 0.163 0.000 1.596 273 M HN 0.142 nan 8.290 nan 0.000 0.439 274 V N 2.661 122.629 119.914 0.090 0.000 2.555 274 V HA 0.924 5.045 4.120 0.001 0.000 0.302 274 V C -0.196 175.686 176.094 -0.354 0.000 1.038 274 V CA -0.720 61.487 62.300 -0.155 0.000 0.887 274 V CB 1.834 33.551 31.823 -0.178 0.000 0.991 274 V HN 0.972 nan 8.190 nan 0.000 0.434 275 A N 5.149 127.567 122.820 -0.669 0.000 2.498 275 A HA 0.951 5.272 4.320 0.001 0.000 0.298 275 A C -0.737 176.715 177.584 -0.220 0.000 1.075 275 A CA -0.866 50.775 52.037 -0.660 0.000 0.714 275 A CB 1.869 19.971 19.000 -1.496 0.000 1.299 275 A HN 0.799 nan 8.150 nan 0.000 0.407 276 R N -0.221 120.207 120.500 -0.119 0.000 2.803 276 R HA 0.802 5.143 4.340 0.001 0.000 0.276 276 R C 0.169 176.156 176.300 -0.521 0.000 0.978 276 R CA -0.156 55.843 56.100 -0.168 0.000 0.939 276 R CB 2.468 32.725 30.300 -0.072 0.000 1.179 276 R HN 1.242 nan 8.270 nan 0.000 0.472 277 G N -0.271 107.967 108.800 -0.935 0.000 2.435 277 G HA2 0.422 4.383 3.960 0.001 0.000 0.296 277 G HA3 0.422 4.383 3.960 0.001 0.000 0.296 277 G C -1.091 173.362 174.900 -0.746 0.000 1.240 277 G CA -0.071 44.373 45.100 -1.093 0.000 0.872 277 G HN 0.653 nan 8.290 nan 0.000 0.480 278 T N -2.603 111.626 114.554 -0.543 0.000 2.654 278 T HA 0.532 4.883 4.350 0.001 0.000 0.289 278 T C 1.035 175.703 174.700 -0.054 0.000 1.062 278 T CA -0.502 61.468 62.100 -0.217 0.000 1.041 278 T CB 0.999 69.798 68.868 -0.115 0.000 1.417 278 T HN 0.443 nan 8.240 nan 0.000 0.510 279 L N 0.171 121.411 121.223 0.028 0.000 2.456 279 L HA 0.105 4.446 4.340 0.001 0.000 0.224 279 L C 2.343 179.259 176.870 0.077 0.000 1.148 279 L CA 1.179 56.072 54.840 0.088 0.000 0.825 279 L CB -0.456 41.643 42.059 0.066 0.000 0.937 279 L HN 0.752 nan 8.230 nan 0.000 0.450 280 E N -0.437 119.787 120.200 0.039 0.000 2.478 280 E HA 0.199 4.550 4.350 0.001 0.000 0.194 280 E C 0.664 177.298 176.600 0.056 0.000 1.045 280 E CA 0.256 56.679 56.400 0.038 0.000 0.868 280 E CB 0.501 30.209 29.700 0.013 0.000 0.885 280 E HN 0.421 nan 8.360 nan 0.000 0.505 281 G N 0.045 108.892 108.800 0.078 0.000 2.337 281 G HA2 0.160 4.121 3.960 0.001 0.000 0.310 281 G HA3 0.160 4.121 3.960 0.001 0.000 0.310 281 G C -1.607 173.356 174.900 0.105 0.000 1.534 281 G CA -1.099 44.090 45.100 0.147 0.000 0.982 281 G HN -0.018 nan 8.290 nan 0.000 0.672 282 F N 0.513 120.470 119.950 0.012 0.000 2.507 282 F HA 0.747 5.275 4.527 0.001 0.000 0.327 282 F C 1.225 177.008 175.800 -0.028 0.000 1.068 282 F CA 0.494 58.481 58.000 -0.022 0.000 0.965 282 F CB 2.135 41.117 39.000 -0.028 0.000 1.192 282 F HN 0.767 nan 8.300 nan 0.000 0.476 283 G N 0.362 109.205 108.800 0.072 0.000 2.535 283 G HA2 0.498 4.459 3.960 0.001 0.000 0.282 283 G HA3 0.498 4.459 3.960 0.001 0.000 0.282 283 G C -0.716 174.208 174.900 0.039 0.000 1.350 283 G CA -0.414 44.707 45.100 0.035 0.000 1.039 283 G HN 0.869 nan 8.290 nan 0.000 0.509 284 A N -1.136 121.702 122.820 0.030 0.000 2.445 284 A HA 0.514 4.835 4.320 0.001 0.000 0.242 284 A C -0.511 177.069 177.584 -0.006 0.000 1.075 284 A CA -0.176 51.904 52.037 0.071 0.000 0.777 284 A CB -0.070 18.971 19.000 0.069 0.000 1.013 284 A HN 0.367 nan 8.150 nan 0.000 0.493 285 F N 0.573 120.543 119.950 0.033 0.000 2.399 285 F HA 0.495 5.023 4.527 0.001 0.000 0.342 285 F C 0.851 176.654 175.800 0.005 0.000 1.106 285 F CA 1.139 59.147 58.000 0.012 0.000 1.196 285 F CB 1.324 40.321 39.000 -0.006 0.000 1.163 285 F HN 0.749 nan 8.300 nan 0.000 0.547 286 A N 4.038 126.945 122.820 0.145 0.000 2.574 286 A HA 0.697 5.017 4.320 0.001 0.000 0.297 286 A C -2.917 174.707 177.584 0.066 0.000 1.062 286 A CA -1.705 50.382 52.037 0.083 0.000 0.686 286 A CB 1.462 20.480 19.000 0.030 0.000 1.285 286 A HN 0.379 nan 8.150 nan 0.000 0.403 287 P HA 0.133 nan 4.420 nan 0.000 0.271 287 P C -1.112 176.168 177.300 -0.033 0.000 1.216 287 P CA 0.273 63.395 63.100 0.036 0.000 0.771 287 P CB 0.707 32.420 31.700 0.021 0.000 0.864 288 D N 2.437 122.835 120.400 -0.004 0.000 2.428 288 D HA 0.252 4.892 4.640 0.001 0.000 0.221 288 D C 1.187 177.425 176.300 -0.102 0.000 1.123 288 D CA -0.498 53.483 54.000 -0.032 0.000 0.869 288 D CB 0.930 41.733 40.800 0.006 0.000 1.032 288 D HN 0.268 nan 8.370 nan 0.000 0.506 289 A N 3.053 125.724 122.820 -0.250 0.000 2.070 289 A HA -0.016 4.304 4.320 0.001 0.000 0.220 289 A C 1.934 179.471 177.584 -0.079 0.000 1.159 289 A CA 1.399 53.174 52.037 -0.436 0.000 0.656 289 A CB -0.252 18.534 19.000 -0.358 0.000 0.800 289 A HN 0.592 nan 8.150 nan 0.000 0.453 290 G N -1.137 107.667 108.800 0.006 0.000 2.650 290 G HA2 0.276 4.237 3.960 0.001 0.000 0.214 290 G HA3 0.276 4.237 3.960 0.001 0.000 0.214 290 G C 0.498 175.452 174.900 0.090 0.000 1.136 290 G CA 0.214 45.357 45.100 0.071 0.000 0.789 290 G HN 0.400 nan 8.290 nan 0.000 0.536 291 L N 2.214 123.503 121.223 0.110 0.000 2.457 291 L HA 0.303 4.643 4.340 0.001 0.000 0.252 291 L C -2.387 174.595 176.870 0.186 0.000 1.132 291 L CA -1.923 52.958 54.840 0.069 0.000 0.938 291 L CB 1.990 43.962 42.059 -0.144 0.000 1.246 291 L HN -0.113 nan 8.230 nan 0.000 0.476 292 P HA 0.042 nan 4.420 nan 0.000 0.269 292 P C -1.016 176.255 177.300 -0.049 0.000 1.209 292 P CA 0.204 63.279 63.100 -0.041 0.000 0.776 292 P CB 1.561 33.216 31.700 -0.076 0.000 0.876 293 D N 2.381 122.702 120.400 -0.131 0.000 2.837 293 D HA 0.182 4.823 4.640 0.001 0.000 0.220 293 D C -2.493 173.748 176.300 -0.099 0.000 1.236 293 D CA -1.930 52.035 54.000 -0.058 0.000 0.838 293 D CB 2.963 43.768 40.800 0.009 0.000 1.647 293 D HN 0.102 nan 8.370 nan 0.000 0.486 294 P HA 0.252 nan 4.420 nan 0.000 0.254 294 P C -0.284 176.992 177.300 -0.039 0.000 1.620 294 P CA 0.209 63.272 63.100 -0.062 0.000 1.050 294 P CB 0.028 31.701 31.700 -0.044 0.000 1.539 295 A N -1.450 121.347 122.820 -0.038 0.000 2.301 295 A HA -0.118 4.202 4.320 0.001 0.000 0.283 295 A C -0.005 177.572 177.584 -0.011 0.000 1.419 295 A CA 0.426 52.448 52.037 -0.025 0.000 0.730 295 A CB -2.456 16.530 19.000 -0.023 0.000 1.161 295 A HN 0.516 nan 8.150 nan 0.000 0.356 296 C N 2.081 121.359 119.300 -0.036 0.000 3.173 296 C HA 0.688 5.148 4.460 0.001 0.000 0.310 296 C C 0.277 175.138 174.990 -0.215 0.000 1.306 296 C CA -0.170 58.807 59.018 -0.068 0.000 1.426 296 C CB 1.767 29.503 27.740 -0.006 0.000 1.800 296 C HN 1.196 nan 8.230 nan 0.000 0.470 297 Q N 1.620 121.081 119.800 -0.566 0.000 2.432 297 Q HA 0.483 4.823 4.340 0.001 0.000 0.264 297 Q C 0.062 175.871 176.000 -0.318 0.000 1.035 297 Q CA 0.872 56.319 55.803 -0.594 0.000 0.908 297 Q CB 1.213 29.209 28.738 -1.236 0.000 1.280 297 Q HN 1.046 nan 8.270 nan 0.000 0.455 298 G N 0.683 109.364 108.800 -0.198 0.000 2.949 298 G HA2 0.621 4.581 3.960 0.001 0.000 0.285 298 G HA3 0.621 4.581 3.960 0.001 0.000 0.285 298 G C -1.489 173.316 174.900 -0.157 0.000 1.395 298 G CA -0.204 44.771 45.100 -0.208 0.000 0.901 298 G HN 0.735 nan 8.290 nan 0.000 0.519 299 S N -2.088 113.454 115.700 -0.264 0.000 2.564 299 S HA 0.789 5.260 4.470 0.001 0.000 0.274 299 S C -1.417 173.139 174.600 -0.073 0.000 1.124 299 S CA -0.816 57.328 58.200 -0.094 0.000 0.869 299 S CB 1.909 65.085 63.200 -0.039 0.000 1.105 299 S HN 1.420 nan 8.310 nan 0.000 0.472 300 V N 1.910 121.909 119.914 0.141 0.000 3.007 300 V HA 0.905 5.025 4.120 0.001 0.000 0.311 300 V C -1.994 174.237 176.094 0.229 0.000 1.120 300 V CA -0.844 61.623 62.300 0.279 0.000 0.980 300 V CB 1.994 34.092 31.823 0.458 0.000 1.033 300 V HN 1.087 nan 8.190 nan 0.000 0.429 301 L N 4.915 126.283 121.223 0.241 0.000 2.543 301 L HA 0.608 4.948 4.340 0.001 0.000 0.265 301 L C -0.531 176.465 176.870 0.210 0.000 0.945 301 L CA -0.343 54.623 54.840 0.210 0.000 0.869 301 L CB 1.886 44.069 42.059 0.207 0.000 1.294 301 L HN 0.791 nan 8.230 nan 0.000 0.405 302 R N 3.024 123.626 120.500 0.170 0.000 2.296 302 R HA 0.118 4.458 4.340 0.001 0.000 0.323 302 R C -0.384 176.009 176.300 0.155 0.000 1.067 302 R CA 0.173 56.359 56.100 0.142 0.000 0.946 302 R CB 0.457 30.819 30.300 0.103 0.000 0.991 302 R HN 0.814 nan 8.270 nan 0.000 0.448 303 Y N 4.778 125.118 120.300 0.067 0.000 2.301 303 Y HA 0.102 4.653 4.550 0.001 0.000 0.295 303 Y C -0.021 175.921 175.900 0.070 0.000 1.126 303 Y CA 1.043 59.186 58.100 0.072 0.000 1.154 303 Y CB 0.546 39.049 38.460 0.073 0.000 1.075 303 Y HN 0.751 nan 8.280 nan 0.000 0.534 304 N N -1.502 117.298 118.700 0.165 0.000 3.043 304 N HA 0.057 4.798 4.740 0.001 0.000 0.243 304 N C -0.664 174.907 175.510 0.101 0.000 1.347 304 N CA 0.265 53.375 53.050 0.100 0.000 0.896 304 N CB 0.960 39.547 38.487 0.167 0.000 1.501 304 N HN 0.061 nan 8.380 nan 0.000 0.504 305 S N -1.350 114.392 115.700 0.070 0.000 2.512 305 S HA 0.195 4.666 4.470 0.001 0.000 0.216 305 S C -0.285 174.348 174.600 0.056 0.000 1.006 305 S CA -0.204 58.029 58.200 0.055 0.000 0.915 305 S CB 0.070 63.294 63.200 0.040 0.000 0.824 305 S HN 0.588 nan 8.310 nan 0.000 0.497 306 D N 2.355 122.795 120.400 0.067 0.000 2.229 306 D HA 0.537 5.177 4.640 0.001 0.000 0.249 306 D C -0.134 176.212 176.300 0.077 0.000 1.027 306 D CA -0.331 53.706 54.000 0.061 0.000 0.923 306 D CB 1.607 42.440 40.800 0.055 0.000 1.174 306 D HN 0.323 nan 8.370 nan 0.000 0.443 307 A N 2.589 125.447 122.820 0.063 0.000 2.566 307 A HA 0.239 4.559 4.320 0.001 0.000 0.245 307 A C -1.850 175.784 177.584 0.084 0.000 1.056 307 A CA -0.673 51.405 52.037 0.068 0.000 0.757 307 A CB -0.543 18.483 19.000 0.043 0.000 0.979 307 A HN 0.331 nan 8.150 nan 0.000 0.508 308 P HA 0.438 nan 4.420 nan 0.000 0.281 308 P C -0.210 177.200 177.300 0.184 0.000 1.252 308 P CA -0.105 63.091 63.100 0.160 0.000 0.778 308 P CB 1.124 32.959 31.700 0.225 0.000 0.895 309 A N 4.934 127.837 122.820 0.138 0.000 2.462 309 A HA 0.365 4.686 4.320 0.001 0.000 0.243 309 A C 0.291 177.916 177.584 0.068 0.000 1.076 309 A CA -0.166 51.933 52.037 0.102 0.000 0.773 309 A CB 0.045 19.080 19.000 0.059 0.000 1.010 309 A HN 0.566 nan 8.150 nan 0.000 0.493 310 R N 0.855 121.384 120.500 0.049 0.000 2.628 310 R HA 0.559 4.899 4.340 0.001 0.000 0.288 310 R C -1.321 174.979 176.300 -0.001 0.000 0.980 310 R CA -0.497 55.559 56.100 -0.073 0.000 0.891 310 R CB 2.434 32.689 30.300 -0.075 0.000 1.188 310 R HN 0.678 nan 8.270 nan 0.000 0.450 311 T N 3.680 118.182 114.554 -0.086 0.000 2.807 311 T HA 0.472 4.823 4.350 0.001 0.000 0.279 311 T C -0.046 174.770 174.700 0.193 0.000 0.993 311 T CA -0.667 61.460 62.100 0.045 0.000 0.970 311 T CB 1.008 69.844 68.868 -0.054 0.000 0.950 311 T HN 0.232 nan 8.240 nan 0.000 0.441 312 I N 3.143 123.885 120.570 0.286 0.000 2.437 312 I HA 0.568 4.739 4.170 0.001 0.000 0.298 312 I C -0.487 175.869 176.117 0.398 0.000 0.984 312 I CA -1.095 60.403 61.300 0.330 0.000 1.214 312 I CB 1.136 39.284 38.000 0.246 0.000 1.365 312 I HN 0.588 nan 8.210 nan 0.000 0.469 313 F N 6.751 126.770 119.950 0.116 0.000 2.565 313 F HA 0.699 5.227 4.527 0.001 0.000 0.313 313 F C -1.624 174.135 175.800 -0.067 0.000 1.091 313 F CA -0.982 56.951 58.000 -0.112 0.000 0.915 313 F CB 1.815 40.396 39.000 -0.698 0.000 1.208 313 F HN 0.277 nan 8.300 nan 0.000 0.453 314 L N 7.185 127.861 121.223 -0.912 0.000 2.438 314 L HA 0.588 4.928 4.340 0.001 0.000 0.270 314 L C -1.542 174.819 176.870 -0.848 0.000 0.972 314 L CA -0.191 54.288 54.840 -0.600 0.000 0.831 314 L CB 1.525 43.449 42.059 -0.226 0.000 1.273 314 L HN 0.842 nan 8.230 nan 0.000 0.405 315 N N 1.663 120.061 118.700 -0.504 0.000 3.308 315 N HA 0.277 5.018 4.740 0.001 0.000 0.276 315 N C -1.740 173.696 175.510 -0.124 0.000 1.533 315 N CA -0.572 52.300 53.050 -0.297 0.000 0.878 315 N CB 1.381 39.738 38.487 -0.218 0.000 1.566 315 N HN 0.372 nan 8.380 nan 0.000 0.546 316 S N -0.666 114.994 115.700 -0.068 0.000 2.416 316 S HA 0.566 5.037 4.470 0.001 0.000 0.287 316 S C 0.015 174.594 174.600 -0.034 0.000 1.139 316 S CA -0.343 57.830 58.200 -0.045 0.000 1.058 316 S CB -0.773 62.408 63.200 -0.031 0.000 0.967 316 S HN 0.752 nan 8.310 nan 0.000 0.495 317 A N 4.659 127.452 122.820 -0.045 0.000 3.063 317 A HA 0.530 4.850 4.320 0.001 0.000 0.263 317 A C 0.417 177.970 177.584 -0.051 0.000 1.736 317 A CA -0.319 51.691 52.037 -0.046 0.000 1.408 317 A CB -0.620 18.322 19.000 -0.097 0.000 1.108 317 A HN 0.709 nan 8.150 nan 0.000 0.621 318 S N -0.530 115.137 115.700 -0.055 0.000 2.537 318 S HA 0.531 5.001 4.470 0.001 0.000 0.271 318 S C 0.895 175.433 174.600 -0.104 0.000 1.148 318 S CA 0.195 58.355 58.200 -0.067 0.000 0.868 318 S CB 1.125 64.292 63.200 -0.055 0.000 1.115 318 S HN 0.802 nan 8.310 nan 0.000 0.461 319 G N 1.100 109.820 108.800 -0.134 0.000 2.650 319 G HA2 0.121 4.082 3.960 0.001 0.000 0.214 319 G HA3 0.121 4.082 3.960 0.001 0.000 0.214 319 G C 0.998 175.827 174.900 -0.118 0.000 1.136 319 G CA 1.185 46.174 45.100 -0.185 0.000 0.789 319 G HN 1.024 nan 8.290 nan 0.000 0.536 320 T N -4.495 110.010 114.554 -0.081 0.000 3.048 320 T HA 0.337 4.687 4.350 0.001 0.000 0.254 320 T C 0.855 175.526 174.700 -0.049 0.000 0.942 320 T CA 0.519 62.584 62.100 -0.059 0.000 0.931 320 T CB 0.593 69.432 68.868 -0.049 0.000 1.220 320 T HN 0.099 nan 8.240 nan 0.000 0.503 321 S N 0.273 115.942 115.700 -0.052 0.000 2.501 321 S HA 0.523 4.993 4.470 0.001 0.000 0.301 321 S C 0.545 175.119 174.600 -0.044 0.000 1.096 321 S CA -0.844 57.324 58.200 -0.053 0.000 1.063 321 S CB 1.416 64.578 63.200 -0.063 0.000 1.042 321 S HN 0.338 nan 8.310 nan 0.000 0.494 322 R N 2.103 122.580 120.500 -0.037 0.000 2.310 322 R HA 0.199 4.540 4.340 0.001 0.000 0.202 322 R C 0.746 177.030 176.300 -0.027 0.000 0.933 322 R CA 0.316 56.406 56.100 -0.017 0.000 1.054 322 R CB 0.116 30.425 30.300 0.016 0.000 0.985 322 R HN 0.485 nan 8.270 nan 0.000 0.489 323 R N 0.453 120.922 120.500 -0.051 0.000 2.702 323 R HA 0.227 4.568 4.340 0.001 0.000 0.314 323 R C 0.051 176.328 176.300 -0.039 0.000 1.152 323 R CA -0.075 55.994 56.100 -0.051 0.000 1.097 323 R CB 1.063 31.309 30.300 -0.090 0.000 1.343 323 R HN 0.002 nan 8.270 nan 0.000 0.575 324 A N 0.810 123.609 122.820 -0.036 0.000 2.812 324 A HA 0.270 4.590 4.320 0.001 0.000 0.294 324 A C 0.073 177.632 177.584 -0.041 0.000 1.014 324 A CA -0.564 51.451 52.037 -0.035 0.000 1.024 324 A CB 0.278 19.254 19.000 -0.040 0.000 1.162 324 A HN 0.102 nan 8.150 nan 0.000 0.511 325 M N 0.627 120.208 119.600 -0.033 0.000 2.260 325 M HA 0.172 4.652 4.480 0.001 0.000 0.348 325 M C 0.333 176.604 176.300 -0.049 0.000 1.342 325 M CA 0.850 56.126 55.300 -0.040 0.000 1.040 325 M CB -0.487 32.099 32.600 -0.024 0.000 1.810 325 M HN 0.506 nan 8.290 nan 0.000 0.453 326 R N 1.981 122.438 120.500 -0.071 0.000 2.515 326 R HA 0.594 4.935 4.340 0.001 0.000 0.291 326 R C -1.926 174.331 176.300 -0.070 0.000 1.046 326 R CA -0.488 55.561 56.100 -0.084 0.000 0.914 326 R CB 1.623 31.838 30.300 -0.142 0.000 1.191 326 R HN 0.558 nan 8.270 nan 0.000 0.435 327 V N 5.352 125.243 119.914 -0.039 0.000 2.439 327 V HA 0.649 4.770 4.120 0.001 0.000 0.282 327 V C -0.601 175.527 176.094 0.057 0.000 1.039 327 V CA -0.237 62.074 62.300 0.018 0.000 0.913 327 V CB 1.162 33.021 31.823 0.059 0.000 0.983 327 V HN 0.812 nan 8.190 nan 0.000 0.460 328 R N 5.426 126.003 120.500 0.128 0.000 2.867 328 R HA 0.700 5.041 4.340 0.001 0.000 0.268 328 R C -1.455 175.037 176.300 0.320 0.000 1.014 328 R CA -0.841 55.385 56.100 0.210 0.000 0.946 328 R CB 2.434 32.878 30.300 0.241 0.000 1.208 328 R HN 0.606 nan 8.270 nan 0.000 0.477 329 I N 0.202 120.933 120.570 0.268 0.000 2.509 329 I HA 0.304 4.474 4.170 0.001 0.000 0.293 329 I C -0.385 175.638 176.117 -0.157 0.000 1.020 329 I CA -0.618 60.707 61.300 0.041 0.000 1.088 329 I CB 2.240 40.113 38.000 -0.211 0.000 1.267 329 I HN 0.405 nan 8.210 nan 0.000 0.430 330 S N 3.839 119.217 115.700 -0.536 0.000 2.472 330 S HA 0.484 4.955 4.470 0.001 0.000 0.303 330 S C -0.222 173.985 174.600 -0.656 0.000 1.099 330 S CA -0.323 57.386 58.200 -0.817 0.000 1.077 330 S CB 0.668 62.943 63.200 -1.541 0.000 1.031 330 S HN 0.484 nan 8.310 nan 0.000 0.487 331 Y N 1.245 121.420 120.300 -0.208 0.000 2.458 331 Y HA 0.317 4.867 4.550 0.001 0.000 0.256 331 Y C 0.440 176.263 175.900 -0.128 0.000 1.159 331 Y CA -0.639 57.389 58.100 -0.121 0.000 1.261 331 Y CB 0.268 38.685 38.460 -0.071 0.000 1.119 331 Y HN 0.482 nan 8.280 nan 0.000 0.524 332 D N 0.226 120.576 120.400 -0.084 0.000 2.345 332 D HA 0.173 4.814 4.640 0.001 0.000 0.247 332 D C 1.153 177.391 176.300 -0.103 0.000 1.108 332 D CA 0.284 54.231 54.000 -0.088 0.000 0.894 332 D CB 1.746 42.468 40.800 -0.131 0.000 1.203 332 D HN 0.239 nan 8.370 nan 0.000 0.430 333 A N 2.386 125.171 122.820 -0.058 0.000 2.070 333 A HA -0.168 4.153 4.320 0.001 0.000 0.220 333 A C 1.101 178.645 177.584 -0.068 0.000 1.159 333 A CA 1.293 53.300 52.037 -0.050 0.000 0.656 333 A CB -0.083 18.901 19.000 -0.026 0.000 0.800 333 A HN 0.573 nan 8.150 nan 0.000 0.453 334 D N -2.632 117.721 120.400 -0.079 0.000 2.479 334 D HA 0.412 5.053 4.640 0.001 0.000 0.218 334 D C 0.577 176.800 176.300 -0.127 0.000 1.177 334 D CA 0.369 54.330 54.000 -0.066 0.000 0.830 334 D CB -0.521 40.267 40.800 -0.020 0.000 1.014 334 D HN 0.817 nan 8.370 nan 0.000 0.503 335 A N 0.917 123.589 122.820 -0.247 0.000 2.783 335 A HA -0.364 3.957 4.320 0.001 0.000 0.292 335 A C 1.552 179.007 177.584 -0.215 0.000 1.495 335 A CA 1.465 53.247 52.037 -0.425 0.000 0.787 335 A CB -2.546 16.038 19.000 -0.693 0.000 1.017 335 A HN 0.429 nan 8.150 nan 0.000 0.516 336 K N -0.453 119.880 120.400 -0.111 0.000 2.032 336 K HA -0.114 4.206 4.320 0.001 0.000 0.209 336 K C 0.532 177.136 176.600 0.006 0.000 1.048 336 K CA 1.782 58.064 56.287 -0.008 0.000 0.927 336 K CB -0.116 32.377 32.500 -0.013 0.000 0.712 336 K HN 0.702 nan 8.250 nan 0.000 0.441 337 K N 0.096 120.446 120.400 -0.083 0.000 2.378 337 K HA 0.276 4.597 4.320 0.001 0.000 0.252 337 K C -1.216 175.297 176.600 -0.146 0.000 0.931 337 K CA -0.726 55.554 56.287 -0.013 0.000 0.794 337 K CB 1.698 34.207 32.500 0.015 0.000 1.181 337 K HN -0.128 nan 8.250 nan 0.000 0.425 338 F N 1.667 121.620 119.950 0.006 0.000 2.432 338 F HA 0.237 4.765 4.527 0.001 0.000 0.329 338 F C 1.048 176.884 175.800 0.060 0.000 1.076 338 F CA -0.716 57.294 58.000 0.018 0.000 1.018 338 F CB 0.961 39.965 39.000 0.008 0.000 1.201 338 F HN 0.584 nan 8.300 nan 0.000 0.489 339 N N 0.799 119.654 118.700 0.259 0.000 2.294 339 N HA -0.078 4.663 4.740 0.001 0.000 0.248 339 N C 0.718 176.365 175.510 0.227 0.000 1.300 339 N CA -0.252 52.936 53.050 0.229 0.000 0.925 339 N CB -0.207 38.419 38.487 0.231 0.000 1.188 339 N HN 0.712 nan 8.380 nan 0.000 0.512 340 Y N -0.226 120.132 120.300 0.096 0.000 2.181 340 Y HA -0.022 4.528 4.550 0.001 0.000 0.288 340 Y C 1.595 177.527 175.900 0.054 0.000 1.146 340 Y CA 2.248 60.387 58.100 0.065 0.000 1.164 340 Y CB -0.711 37.765 38.460 0.027 0.000 0.982 340 Y HN 0.937 nan 8.280 nan 0.000 0.515 341 G N 0.398 109.339 108.800 0.235 0.000 2.525 341 G HA2 -0.333 3.627 3.960 0.001 0.000 0.248 341 G HA3 -0.333 3.627 3.960 0.001 0.000 0.248 341 G C -0.547 174.419 174.900 0.109 0.000 1.238 341 G CA 0.157 45.327 45.100 0.117 0.000 0.926 341 G HN 0.622 nan 8.290 nan 0.000 0.574 342 R N 0.121 120.600 120.500 -0.034 0.000 2.604 342 R HA 0.509 4.849 4.340 0.001 0.000 0.281 342 R C -0.333 175.916 176.300 -0.085 0.000 1.020 342 R CA -0.831 55.185 56.100 -0.139 0.000 0.899 342 R CB 1.102 31.070 30.300 -0.552 0.000 1.205 342 R HN 0.558 nan 8.270 nan 0.000 0.450 343 K N 4.066 124.449 120.400 -0.029 0.000 2.416 343 K HA 0.078 4.399 4.320 0.001 0.000 0.283 343 K C 1.031 177.666 176.600 0.058 0.000 1.037 343 K CA -0.037 56.252 56.287 0.003 0.000 0.995 343 K CB 0.728 33.245 32.500 0.029 0.000 0.938 343 K HN 0.544 nan 8.250 nan 0.000 0.475 344 L N 2.244 123.502 121.223 0.059 0.000 2.265 344 L HA -0.192 4.149 4.340 0.001 0.000 0.215 344 L C 2.229 179.136 176.870 0.061 0.000 1.117 344 L CA 1.190 56.078 54.840 0.080 0.000 0.782 344 L CB -0.364 41.693 42.059 -0.005 0.000 0.914 344 L HN 0.776 nan 8.230 nan 0.000 0.441 345 E N 0.486 120.708 120.200 0.037 0.000 2.267 345 E HA -0.246 4.104 4.350 0.001 0.000 0.197 345 E C 1.334 177.953 176.600 0.032 0.000 0.998 345 E CA 1.066 57.479 56.400 0.022 0.000 0.830 345 E CB 0.149 29.858 29.700 0.014 0.000 0.751 345 E HN 0.439 nan 8.360 nan 0.000 0.491 346 D N -0.147 120.290 120.400 0.063 0.000 2.265 346 D HA -0.113 4.527 4.640 0.001 0.000 0.208 346 D C 0.244 176.586 176.300 0.070 0.000 0.977 346 D CA 1.088 55.124 54.000 0.060 0.000 0.871 346 D CB 0.115 40.918 40.800 0.005 0.000 0.925 346 D HN 0.164 nan 8.370 nan 0.000 0.485 347 A N 0.454 123.305 122.820 0.052 0.000 3.204 347 A HA 0.222 4.542 4.320 0.001 0.000 0.327 347 A C 0.110 177.647 177.584 -0.079 0.000 0.998 347 A CA -0.558 51.378 52.037 -0.168 0.000 0.891 347 A CB 0.107 18.762 19.000 -0.575 0.000 1.061 347 A HN -0.144 nan 8.150 nan 0.000 0.478 348 K N 0.261 120.645 120.400 -0.025 0.000 2.436 348 K HA 0.327 4.647 4.320 0.001 0.000 0.275 348 K C -0.298 176.296 176.600 -0.009 0.000 0.999 348 K CA 0.186 56.464 56.287 -0.016 0.000 0.980 348 K CB 0.910 33.407 32.500 -0.006 0.000 0.919 348 K HN 0.308 nan 8.250 nan 0.000 0.484 349 V N 2.395 122.297 119.914 -0.020 0.000 2.481 349 V HA 0.152 4.272 4.120 0.001 0.000 0.286 349 V C -0.078 175.999 176.094 -0.028 0.000 1.042 349 V CA -0.444 61.850 62.300 -0.009 0.000 0.928 349 V CB 1.753 33.569 31.823 -0.012 0.000 0.986 349 V HN 0.726 nan 8.190 nan 0.000 0.462 350 S N 2.318 118.014 115.700 -0.007 0.000 2.509 350 S HA 0.672 5.142 4.470 0.001 0.000 0.297 350 S C 0.859 175.456 174.600 -0.005 0.000 1.118 350 S CA 0.308 58.496 58.200 -0.019 0.000 1.074 350 S CB 1.468 64.669 63.200 0.002 0.000 1.038 350 S HN 1.495 nan 8.310 nan 0.000 0.498 351 G N 1.155 109.945 108.800 -0.018 0.000 2.136 351 G HA2 -0.135 3.825 3.960 0.001 0.000 0.242 351 G HA3 -0.135 3.825 3.960 0.001 0.000 0.242 351 G C 0.317 175.273 174.900 0.093 0.000 0.989 351 G CA 0.159 45.292 45.100 0.056 0.000 0.682 351 G HN 1.168 nan 8.290 nan 0.000 0.522 352 A N -0.643 122.102 122.820 -0.124 0.000 2.610 352 A HA 0.773 5.094 4.320 0.001 0.000 0.291 352 A C 1.808 178.839 177.584 -0.923 0.000 1.116 352 A CA 1.315 53.194 52.037 -0.264 0.000 0.963 352 A CB -0.042 18.917 19.000 -0.067 0.000 1.220 352 A HN 2.505 nan 8.150 nan 0.000 0.530 353 G N -0.108 107.994 108.800 -1.164 0.000 2.632 353 G HA2 -0.156 3.805 3.960 0.001 0.000 0.224 353 G HA3 -0.156 3.805 3.960 0.001 0.000 0.224 353 G C -0.591 173.939 174.900 -0.616 0.000 1.341 353 G CA -0.366 44.075 45.100 -1.097 0.000 0.880 353 G HN 0.656 nan 8.290 nan 0.000 0.566 354 H N 1.342 120.271 119.070 -0.234 0.000 2.640 354 H HA 0.395 4.952 4.556 0.001 0.000 0.297 354 H C 0.669 175.929 175.328 -0.113 0.000 1.073 354 H CA -0.043 55.920 56.048 -0.142 0.000 1.305 354 H CB 1.051 30.732 29.762 -0.135 0.000 1.404 354 H HN 0.642 nan 8.280 nan 0.000 0.459 355 E N 2.317 122.512 120.200 -0.009 0.000 2.414 355 E HA 0.335 4.685 4.350 0.001 0.000 0.263 355 E C -0.097 176.510 176.600 0.011 0.000 1.000 355 E CA -0.148 56.248 56.400 -0.007 0.000 0.914 355 E CB 0.500 30.189 29.700 -0.018 0.000 0.948 355 E HN 0.962 nan 8.360 nan 0.000 0.444 356 G N 1.707 110.520 108.800 0.021 0.000 2.226 356 G HA2 0.448 4.408 3.960 0.001 0.000 0.257 356 G HA3 0.448 4.408 3.960 0.001 0.000 0.257 356 G C -0.317 174.616 174.900 0.054 0.000 1.732 356 G CA -0.242 44.872 45.100 0.023 0.000 0.914 356 G HN 0.934 nan 8.290 nan 0.000 0.742 357 G N 0.360 109.207 108.800 0.079 0.000 2.366 357 G HA2 0.468 4.428 3.960 0.001 0.000 0.190 357 G HA3 0.468 4.428 3.960 0.001 0.000 0.190 357 G C -0.832 174.204 174.900 0.226 0.000 1.299 357 G CA -0.340 44.860 45.100 0.167 0.000 1.056 357 G HN 1.198 nan 8.290 nan 0.000 0.468 358 Y N 1.655 121.961 120.300 0.010 0.000 2.550 358 Y HA 0.502 5.052 4.550 0.001 0.000 0.343 358 Y C 1.334 177.239 175.900 0.008 0.000 1.245 358 Y CA 0.009 58.114 58.100 0.009 0.000 1.462 358 Y CB 1.041 39.514 38.460 0.021 0.000 1.340 358 Y HN 0.940 nan 8.280 nan 0.000 0.604 359 S N -0.213 115.561 115.700 0.124 0.000 2.638 359 S HA 0.814 5.285 4.470 0.001 0.000 0.274 359 S C -0.905 173.744 174.600 0.082 0.000 1.157 359 S CA -0.857 57.393 58.200 0.084 0.000 0.826 359 S CB 2.204 65.416 63.200 0.019 0.000 1.139 359 S HN 0.590 nan 8.310 nan 0.000 0.474 360 S N 0.135 115.898 115.700 0.105 0.000 2.537 360 S HA 0.731 5.202 4.470 0.001 0.000 0.270 360 S C -1.556 173.130 174.600 0.143 0.000 1.142 360 S CA -0.713 57.562 58.200 0.126 0.000 0.870 360 S CB 1.112 64.413 63.200 0.168 0.000 1.112 360 S HN 0.778 nan 8.310 nan 0.000 0.466 361 M N 2.372 122.056 119.600 0.139 0.000 2.518 361 M HA 0.523 5.004 4.480 0.001 0.000 0.300 361 M C -0.617 175.781 176.300 0.164 0.000 1.175 361 M CA -0.587 54.795 55.300 0.136 0.000 0.890 361 M CB 2.499 35.165 32.600 0.111 0.000 1.710 361 M HN 0.673 nan 8.290 nan 0.000 0.453 362 T N 0.688 115.340 114.554 0.164 0.000 2.864 362 T HA 0.479 4.829 4.350 0.001 0.000 0.299 362 T C -1.419 173.353 174.700 0.120 0.000 1.166 362 T CA -0.759 61.439 62.100 0.163 0.000 1.007 362 T CB 1.899 70.892 68.868 0.210 0.000 1.219 362 T HN 0.609 nan 8.240 nan 0.000 0.506 363 K N 2.215 122.666 120.400 0.085 0.000 2.205 363 K HA 0.471 4.791 4.320 0.001 0.000 0.279 363 K C 0.501 177.114 176.600 0.023 0.000 1.027 363 K CA -0.538 55.766 56.287 0.028 0.000 0.932 363 K CB 1.142 33.582 32.500 -0.100 0.000 1.032 363 K HN 0.773 nan 8.250 nan 0.000 0.466 364 T N -1.212 113.349 114.554 0.012 0.000 2.824 364 T HA 0.203 4.554 4.350 0.001 0.000 0.277 364 T C 1.338 175.964 174.700 -0.123 0.000 0.975 364 T CA -0.634 61.468 62.100 0.003 0.000 0.966 364 T CB 1.397 70.289 68.868 0.040 0.000 1.054 364 T HN 0.598 nan 8.240 nan 0.000 0.533 365 G N 0.085 108.802 108.800 -0.139 0.000 2.598 365 G HA2 0.016 3.976 3.960 0.001 0.000 0.215 365 G HA3 0.016 3.976 3.960 0.001 0.000 0.215 365 G C 0.666 175.318 174.900 -0.413 0.000 1.131 365 G CA 0.485 45.437 45.100 -0.247 0.000 0.785 365 G HN 0.935 nan 8.290 nan 0.000 0.539 366 D N -1.413 118.805 120.400 -0.304 0.000 2.772 366 D HA 0.103 4.743 4.640 0.001 0.000 0.272 366 D C -0.276 175.976 176.300 -0.080 0.000 1.314 366 D CA -1.404 52.452 54.000 -0.240 0.000 0.835 366 D CB -0.801 39.953 40.800 -0.077 0.000 1.080 366 D HN 0.324 nan 8.370 nan 0.000 0.482 367 Y N -0.586 119.715 120.300 0.000 0.000 3.477 367 Y HA -0.282 4.269 4.550 0.001 0.000 0.216 367 Y C 0.144 176.108 175.900 0.107 0.000 1.296 367 Y CA 0.361 58.496 58.100 0.058 0.000 1.535 367 Y CB -1.959 36.537 38.460 0.061 0.000 1.482 367 Y HN 0.154 nan 8.280 nan 0.000 0.597 368 K N 0.172 120.649 120.400 0.128 0.000 2.395 368 K HA 0.724 5.044 4.320 0.001 0.000 0.245 368 K C -0.014 176.630 176.600 0.072 0.000 1.017 368 K CA -1.097 55.240 56.287 0.083 0.000 0.852 368 K CB 2.070 34.540 32.500 -0.050 0.000 1.311 368 K HN 0.108 nan 8.250 nan 0.000 0.452 369 I N 0.923 121.434 120.570 -0.099 0.000 2.342 369 I HA 0.252 4.423 4.170 0.001 0.000 0.291 369 I C 0.657 176.429 176.117 -0.576 0.000 1.010 369 I CA -0.275 60.872 61.300 -0.256 0.000 1.308 369 I CB 1.521 39.316 38.000 -0.341 0.000 1.400 369 I HN 0.557 nan 8.210 nan 0.000 0.488 370 G N 4.808 113.416 108.800 -0.320 0.000 2.368 370 G HA2 0.722 4.683 3.960 0.001 0.000 0.320 370 G HA3 0.722 4.683 3.960 0.001 0.000 0.320 370 G C -0.986 173.735 174.900 -0.297 0.000 1.158 370 G CA -0.389 44.421 45.100 -0.484 0.000 0.912 370 G HN 0.749 nan 8.290 nan 0.000 0.456 371 A N 2.699 125.230 122.820 -0.483 0.000 2.393 371 A HA 0.771 5.092 4.320 0.001 0.000 0.306 371 A C -0.613 177.017 177.584 0.076 0.000 1.050 371 A CA -0.578 51.411 52.037 -0.078 0.000 0.724 371 A CB 1.293 20.292 19.000 -0.002 0.000 1.248 371 A HN 0.666 nan 8.150 nan 0.000 0.424 372 L N 2.271 123.626 121.223 0.219 0.000 2.295 372 L HA 0.690 5.031 4.340 0.001 0.000 0.285 372 L C -0.919 176.031 176.870 0.134 0.000 1.035 372 L CA -0.821 54.154 54.840 0.225 0.000 0.806 372 L CB 1.761 43.970 42.059 0.250 0.000 1.214 372 L HN 0.463 nan 8.230 nan 0.000 0.426 373 V N 2.191 122.168 119.914 0.105 0.000 2.668 373 V HA 0.249 4.370 4.120 0.001 0.000 0.304 373 V C -0.228 175.913 176.094 0.078 0.000 1.071 373 V CA -0.966 61.382 62.300 0.080 0.000 0.894 373 V CB 1.914 33.767 31.823 0.049 0.000 1.008 373 V HN 0.692 nan 8.190 nan 0.000 0.425 374 E N 1.511 121.762 120.200 0.086 0.000 2.418 374 E HA 0.408 4.758 4.350 0.001 0.000 0.261 374 E C -0.168 176.467 176.600 0.059 0.000 1.070 374 E CA 0.162 56.608 56.400 0.077 0.000 0.931 374 E CB 1.049 30.794 29.700 0.075 0.000 0.954 374 E HN 0.627 nan 8.360 nan 0.000 0.439 375 S N 0.999 116.733 115.700 0.058 0.000 2.546 375 S HA 0.269 4.739 4.470 0.001 0.000 0.274 375 S C -1.888 172.740 174.600 0.047 0.000 1.121 375 S CA -0.840 57.368 58.200 0.013 0.000 0.887 375 S CB 1.591 64.756 63.200 -0.057 0.000 1.094 375 S HN 0.470 nan 8.310 nan 0.000 0.474 376 D N 2.324 122.750 120.400 0.044 0.000 2.620 376 D HA 0.369 5.009 4.640 0.001 0.000 0.252 376 D C 0.180 176.600 176.300 0.200 0.000 1.207 376 D CA -0.589 53.521 54.000 0.183 0.000 0.884 376 D CB 0.649 41.589 40.800 0.233 0.000 1.262 376 D HN 0.396 nan 8.370 nan 0.000 0.552 377 F N 2.527 122.636 119.950 0.265 0.000 2.269 377 F HA 0.032 4.559 4.527 0.001 0.000 0.301 377 F C 1.531 177.585 175.800 0.423 0.000 1.082 377 F CA 0.540 58.701 58.000 0.269 0.000 1.360 377 F CB -0.246 38.891 39.000 0.228 0.000 1.041 377 F HN 0.480 nan 8.300 nan 0.000 0.512 378 F N 1.134 121.288 119.950 0.341 0.000 3.034 378 F HA -0.360 4.167 4.527 0.001 0.000 0.286 378 F C 1.474 177.391 175.800 0.196 0.000 0.804 378 F CA 0.494 58.626 58.000 0.220 0.000 1.161 378 F CB -1.685 37.422 39.000 0.178 0.000 1.317 378 F HN 0.280 nan 8.300 nan 0.000 0.453 379 N N 0.303 119.146 118.700 0.238 0.000 2.453 379 N HA -0.130 4.611 4.740 0.001 0.000 0.183 379 N C 1.126 176.639 175.510 0.004 0.000 1.041 379 N CA 1.491 54.634 53.050 0.156 0.000 0.900 379 N CB -0.140 38.482 38.487 0.224 0.000 0.961 379 N HN 0.603 nan 8.380 nan 0.000 0.443 380 D N -0.303 120.033 120.400 -0.107 0.000 2.623 380 D HA 0.258 4.899 4.640 0.001 0.000 0.252 380 D C 1.028 177.111 176.300 -0.362 0.000 1.294 380 D CA 0.246 54.142 54.000 -0.174 0.000 0.824 380 D CB 0.137 40.859 40.800 -0.130 0.000 1.070 380 D HN 0.345 nan 8.370 nan 0.000 0.487 381 G N 0.711 109.085 108.800 -0.711 0.000 2.634 381 G HA2 -0.409 3.552 3.960 0.001 0.000 0.309 381 G HA3 -0.409 3.552 3.960 0.001 0.000 0.309 381 G C 1.190 175.429 174.900 -1.103 0.000 1.265 381 G CA 1.148 45.381 45.100 -1.446 0.000 0.998 381 G HN 0.582 nan 8.290 nan 0.000 0.551 382 T N 0.072 114.331 114.554 -0.492 0.000 3.160 382 T HA 0.475 4.825 4.350 0.001 0.000 0.257 382 T C 1.332 175.962 174.700 -0.118 0.000 1.147 382 T CA 1.171 63.195 62.100 -0.127 0.000 1.064 382 T CB -0.235 68.638 68.868 0.009 0.000 0.949 382 T HN 1.709 nan 8.240 nan 0.000 0.526 383 G N 1.538 110.231 108.800 -0.177 0.000 2.599 383 G HA2 0.357 4.318 3.960 0.001 0.000 0.264 383 G HA3 0.357 4.318 3.960 0.001 0.000 0.264 383 G C 0.807 175.627 174.900 -0.133 0.000 1.200 383 G CA -0.613 44.408 45.100 -0.132 0.000 0.896 383 G HN 0.457 nan 8.290 nan 0.000 0.536 384 K N -0.550 119.767 120.400 -0.138 0.000 2.280 384 K HA -0.105 4.216 4.320 0.001 0.000 0.202 384 K C 1.344 177.777 176.600 -0.279 0.000 1.047 384 K CA 1.474 57.644 56.287 -0.196 0.000 0.942 384 K CB 0.006 32.390 32.500 -0.193 0.000 0.739 384 K HN 0.338 nan 8.250 nan 0.000 0.457 385 N N 0.905 119.473 118.700 -0.221 0.000 2.336 385 N HA 0.030 4.770 4.740 0.001 0.000 0.189 385 N C -0.813 174.577 175.510 -0.201 0.000 1.113 385 N CA -0.111 52.801 53.050 -0.229 0.000 0.858 385 N CB 0.364 38.761 38.487 -0.150 0.000 0.970 385 N HN 0.072 nan 8.380 nan 0.000 0.471 386 S N 1.070 116.706 115.700 -0.108 0.000 2.465 386 S HA 0.087 4.557 4.470 0.001 0.000 0.280 386 S C -0.628 174.029 174.600 0.096 0.000 1.232 386 S CA -0.258 57.942 58.200 -0.001 0.000 1.066 386 S CB -0.217 62.999 63.200 0.026 0.000 0.929 386 S HN 0.185 nan 8.310 nan 0.000 0.494 387 Y N 3.193 123.608 120.300 0.192 0.000 2.526 387 Y HA 0.232 4.782 4.550 0.001 0.000 0.330 387 Y C 1.182 177.272 175.900 0.317 0.000 1.156 387 Y CA -0.039 58.112 58.100 0.086 0.000 1.419 387 Y CB 0.521 38.864 38.460 -0.196 0.000 1.250 387 Y HN 0.334 nan 8.280 nan 0.000 0.540 388 R N 2.415 123.146 120.500 0.384 0.000 2.494 388 R HA 0.812 5.153 4.340 0.001 0.000 0.305 388 R C -0.751 175.766 176.300 0.363 0.000 0.959 388 R CA -0.989 55.308 56.100 0.328 0.000 0.864 388 R CB 1.650 32.062 30.300 0.188 0.000 1.159 388 R HN 0.723 nan 8.270 nan 0.000 0.446 389 A N 3.143 126.168 122.820 0.342 0.000 2.387 389 A HA 0.847 5.167 4.320 0.001 0.000 0.303 389 A C -0.649 177.068 177.584 0.222 0.000 1.145 389 A CA -0.792 51.451 52.037 0.343 0.000 0.801 389 A CB 1.357 20.577 19.000 0.366 0.000 1.342 389 A HN 0.632 nan 8.150 nan 0.000 0.440 390 I N 0.947 121.650 120.570 0.223 0.000 2.466 390 I HA 0.347 4.517 4.170 0.001 0.000 0.289 390 I C -0.941 175.263 176.117 0.146 0.000 1.026 390 I CA -0.203 61.201 61.300 0.173 0.000 1.078 390 I CB 1.737 39.835 38.000 0.164 0.000 1.249 390 I HN 0.470 nan 8.210 nan 0.000 0.429 391 I N 5.328 125.953 120.570 0.091 0.000 2.440 391 I HA 0.216 4.387 4.170 0.001 0.000 0.294 391 I C -0.522 175.630 176.117 0.057 0.000 0.995 391 I CA -0.361 60.962 61.300 0.038 0.000 1.306 391 I CB 1.310 39.311 38.000 0.000 0.000 1.407 391 I HN 0.595 nan 8.210 nan 0.000 0.501 392 W N 7.403 128.517 121.300 -0.310 0.000 2.433 392 W HA 0.524 5.185 4.660 0.001 0.000 0.315 392 W C -1.111 175.184 176.519 -0.373 0.000 1.087 392 W CA -0.800 56.312 57.345 -0.387 0.000 1.205 392 W CB 1.258 30.320 29.460 -0.664 0.000 1.288 392 W HN 0.490 nan 8.180 nan 0.000 0.504 393 R N 4.709 124.712 120.500 -0.829 0.000 2.686 393 R HA 0.516 4.856 4.340 0.001 0.000 0.286 393 R C -0.870 174.753 176.300 -1.127 0.000 0.969 393 R CA -1.063 54.597 56.100 -0.734 0.000 0.898 393 R CB 2.846 33.016 30.300 -0.218 0.000 1.183 393 R HN 0.507 nan 8.270 nan 0.000 0.456 394 R N 2.359 122.424 120.500 -0.725 0.000 2.599 394 R HA 0.526 4.866 4.340 0.001 0.000 0.295 394 R C -1.270 174.923 176.300 -0.179 0.000 0.963 394 R CA -0.578 55.206 56.100 -0.526 0.000 0.883 394 R CB 1.364 31.574 30.300 -0.151 0.000 1.171 394 R HN 0.474 nan 8.270 nan 0.000 0.450 395 F N -0.432 119.487 119.950 -0.052 0.000 2.654 395 F HA 0.495 5.022 4.527 0.001 0.000 0.308 395 F C -0.849 175.062 175.800 0.185 0.000 1.108 395 F CA -1.520 56.503 58.000 0.038 0.000 0.957 395 F CB 0.868 39.699 39.000 -0.281 0.000 1.309 395 F HN 0.373 nan 8.300 nan 0.000 0.446 396 N N 1.450 120.450 118.700 0.500 0.000 2.478 396 N HA 0.367 5.107 4.740 0.001 0.000 0.275 396 N C 0.388 176.137 175.510 0.398 0.000 1.221 396 N CA -0.874 52.390 53.050 0.357 0.000 0.979 396 N CB 0.799 39.451 38.487 0.275 0.000 1.202 396 N HN 0.884 nan 8.380 nan 0.000 0.564 397 L N -0.599 120.752 121.223 0.212 0.000 2.079 397 L HA -0.182 4.158 4.340 0.001 0.000 0.210 397 L C 2.492 179.476 176.870 0.190 0.000 1.081 397 L CA 1.575 56.496 54.840 0.135 0.000 0.752 397 L CB -0.575 41.477 42.059 -0.011 0.000 0.896 397 L HN 0.736 nan 8.230 nan 0.000 0.433 398 S N -0.683 115.140 115.700 0.205 0.000 2.383 398 S HA -0.280 4.190 4.470 0.001 0.000 0.229 398 S C 1.746 176.470 174.600 0.208 0.000 1.030 398 S CA 1.532 59.841 58.200 0.181 0.000 1.002 398 S CB -0.443 62.866 63.200 0.181 0.000 0.829 398 S HN 0.554 nan 8.310 nan 0.000 0.467 399 W N 1.728 123.115 121.300 0.145 0.000 2.358 399 W HA -0.035 4.626 4.660 0.001 0.000 0.303 399 W C 1.761 178.300 176.519 0.034 0.000 1.208 399 W CA 1.597 59.012 57.345 0.116 0.000 1.274 399 W CB -0.403 29.170 29.460 0.188 0.000 1.138 399 W HN 0.322 nan 8.180 nan 0.000 0.515 400 I N 0.283 120.944 120.570 0.152 0.000 2.226 400 I HA -0.328 3.843 4.170 0.001 0.000 0.245 400 I C 2.276 178.310 176.117 -0.138 0.000 1.100 400 I CA 1.341 62.587 61.300 -0.091 0.000 1.374 400 I CB -0.835 37.228 38.000 0.105 0.000 1.057 400 I HN -0.023 nan 8.210 nan 0.000 0.413 401 L N 0.366 121.575 121.223 -0.023 0.000 2.291 401 L HA -0.084 4.257 4.340 0.001 0.000 0.214 401 L C 1.583 178.417 176.870 -0.060 0.000 1.120 401 L CA 0.829 55.667 54.840 -0.004 0.000 0.799 401 L CB -0.461 41.630 42.059 0.055 0.000 0.925 401 L HN 0.308 nan 8.230 nan 0.000 0.446 402 N N 0.400 119.031 118.700 -0.115 0.000 2.314 402 N HA 0.061 4.802 4.740 0.001 0.000 0.200 402 N C 0.777 176.152 175.510 -0.224 0.000 1.135 402 N CA 0.149 53.121 53.050 -0.130 0.000 0.835 402 N CB 0.374 38.815 38.487 -0.078 0.000 0.989 402 N HN 0.185 nan 8.380 nan 0.000 0.478 403 G N 1.965 110.583 108.800 -0.303 0.000 2.491 403 G HA2 0.069 4.029 3.960 0.001 0.000 0.238 403 G HA3 0.069 4.029 3.960 0.001 0.000 0.238 403 G C -1.185 173.590 174.900 -0.208 0.000 1.277 403 G CA -0.656 44.245 45.100 -0.331 0.000 0.851 403 G HN 0.073 nan 8.290 nan 0.000 0.573 404 P HA -0.015 nan 4.420 nan 0.000 0.236 404 P C 0.572 177.749 177.300 -0.206 0.000 1.177 404 P CA 0.698 63.701 63.100 -0.163 0.000 0.773 404 P CB 0.392 32.011 31.700 -0.135 0.000 0.878 405 N N -1.161 117.368 118.700 -0.285 0.000 2.205 405 N HA 0.056 4.796 4.740 0.001 0.000 0.201 405 N C 0.752 175.886 175.510 -0.628 0.000 1.128 405 N CA -0.370 52.340 53.050 -0.565 0.000 0.867 405 N CB 0.036 37.988 38.487 -0.893 0.000 0.996 405 N HN 0.051 nan 8.380 nan 0.000 0.503 406 N N 0.000 118.538 118.700 -0.269 0.000 1.763 406 N HA 0.000 4.740 4.740 0.001 0.000 0.220 406 N CA 0.000 52.985 53.050 -0.109 0.000 0.885 406 N CB 0.000 38.470 38.487 -0.028 0.000 1.341 406 N HN 0.000 nan 8.380 nan 0.000 0.667