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 1uv4_1_A DATA FIRST_RESID 3 DATA SEQUENCE AFWGASNELL HDPTMIKEGS SWYALGTGLT EERGLRVLKS SDAKNWTVQK DATA SEQUENCE SIFTTPLSWW SNYVPNYGQN QWAPDIQYYN GKYWLYYSVS SFGSNTSAIG DATA SEQUENCE LASSTSISSG GWKDEGLVIR STSSNNYNAI DPELTFDKDG NPWLAFGSFW DATA SEQUENCE SGIKLTKLDK STMKPTGSLY SIAARPNNGG ALEAPTLTYQ NGYYYLMVSF DATA SEQUENCE DKCCDGVNST YKIAYGRSKS ITGPYLDKSG KSMLEGGGTI LDSGNDQWKG DATA SEQUENCE PGGQDIVNGN ILVRHAYDAN DNGIPKLLIN DLNWSSGWPS Y 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.721 177.584 0.228 0.000 1.274 3 A CA 0.000 52.127 52.037 0.151 0.000 0.836 3 A CB 0.000 19.074 19.000 0.123 0.000 0.831 4 F N 1.584 121.546 119.950 0.020 0.000 2.421 4 F HA 0.549 5.076 4.527 -0.001 0.000 0.358 4 F C 0.255 176.149 175.800 0.156 0.000 1.115 4 F CA -0.731 57.259 58.000 -0.016 0.000 1.160 4 F CB 0.544 39.482 39.000 -0.103 0.000 1.123 4 F HN 0.601 nan 8.300 nan 0.000 0.508 5 W N 4.652 125.627 121.300 -0.541 0.000 2.436 5 W HA 0.343 5.002 4.660 -0.002 0.000 0.284 5 W C 1.163 177.224 176.519 -0.764 0.000 1.225 5 W CA 0.779 57.817 57.345 -0.511 0.000 1.271 5 W CB -0.947 28.297 29.460 -0.360 0.000 1.114 5 W HN 0.847 nan 8.180 nan 0.000 0.559 6 G N -1.433 106.628 108.800 -1.231 0.000 2.361 6 G HA2 0.415 4.374 3.960 -0.002 0.000 0.331 6 G HA3 0.415 4.374 3.960 -0.002 0.000 0.331 6 G C -1.748 172.786 174.900 -0.611 0.000 1.324 6 G CA -0.675 43.754 45.100 -1.118 0.000 0.984 6 G HN 0.330 nan 8.290 nan 0.000 0.586 7 A N -0.278 122.459 122.820 -0.138 0.000 2.337 7 A HA 0.935 5.254 4.320 -0.002 0.000 0.329 7 A C 0.700 178.336 177.584 0.088 0.000 1.146 7 A CA 0.616 52.634 52.037 -0.032 0.000 0.800 7 A CB 1.129 20.113 19.000 -0.026 0.000 1.220 7 A HN 2.398 nan 8.150 nan 0.000 0.472 8 S N 1.814 117.570 115.700 0.094 0.000 2.579 8 S HA 0.064 4.533 4.470 -0.002 0.000 0.275 8 S C 1.087 175.802 174.600 0.192 0.000 1.345 8 S CA 0.018 58.339 58.200 0.201 0.000 1.031 8 S CB 0.524 63.774 63.200 0.084 0.000 0.892 8 S HN 0.863 nan 8.310 nan 0.000 0.529 9 N N 1.542 120.370 118.700 0.215 0.000 2.106 9 N HA -0.135 4.604 4.740 -0.002 0.000 0.188 9 N C 0.005 175.598 175.510 0.139 0.000 1.029 9 N CA 1.042 54.194 53.050 0.170 0.000 0.848 9 N CB -0.794 37.788 38.487 0.157 0.000 1.007 9 N HN 0.679 nan 8.380 nan 0.000 0.423 10 E N 0.872 121.154 120.200 0.137 0.000 2.343 10 E HA 0.138 4.487 4.350 -0.002 0.000 0.269 10 E C -0.124 176.494 176.600 0.029 0.000 1.047 10 E CA -0.728 55.721 56.400 0.081 0.000 0.874 10 E CB 1.890 31.641 29.700 0.085 0.000 1.033 10 E HN 0.277 nan 8.360 nan 0.000 0.409 11 L N 3.329 124.568 121.223 0.027 0.000 2.490 11 L HA 0.088 4.427 4.340 -0.002 0.000 0.274 11 L C -0.905 175.946 176.870 -0.032 0.000 1.201 11 L CA 0.098 54.941 54.840 0.006 0.000 0.869 11 L CB 0.205 42.272 42.059 0.014 0.000 1.123 11 L HN 0.336 nan 8.230 nan 0.000 0.484 12 L N 5.268 126.463 121.223 -0.047 0.000 2.513 12 L HA 0.464 4.803 4.340 -0.002 0.000 0.261 12 L C -1.380 175.499 176.870 0.015 0.000 0.945 12 L CA -0.291 54.523 54.840 -0.045 0.000 0.848 12 L CB 1.841 43.815 42.059 -0.141 0.000 1.334 12 L HN 0.692 nan 8.230 nan 0.000 0.407 13 H N 4.136 123.152 119.070 -0.090 0.000 2.600 13 H HA 0.363 4.918 4.556 -0.002 0.000 0.357 13 H C -1.018 174.343 175.328 0.056 0.000 1.106 13 H CA -0.444 55.523 56.048 -0.135 0.000 1.193 13 H CB 1.745 31.376 29.762 -0.218 0.000 1.594 13 H HN 0.790 nan 8.280 nan 0.000 0.526 14 D N 2.808 123.210 120.400 0.004 0.000 2.746 14 D HA -0.115 4.524 4.640 -0.002 0.000 0.241 14 D C -2.546 173.779 176.300 0.041 0.000 1.140 14 D CA 0.130 54.130 54.000 -0.001 0.000 0.707 14 D CB -0.829 39.907 40.800 -0.106 0.000 1.034 14 D HN 0.442 nan 8.370 nan 0.000 0.423 15 P HA 0.282 nan 4.420 nan 0.000 0.277 15 P C 0.004 177.317 177.300 0.022 0.000 1.240 15 P CA 0.011 63.109 63.100 -0.003 0.000 0.798 15 P CB 1.782 33.443 31.700 -0.064 0.000 0.979 16 T N 0.923 115.504 114.554 0.044 0.000 2.896 16 T HA 0.710 5.059 4.350 -0.002 0.000 0.297 16 T C -1.216 173.554 174.700 0.116 0.000 1.108 16 T CA -0.696 61.461 62.100 0.096 0.000 1.004 16 T CB 0.876 69.831 68.868 0.145 0.000 1.159 16 T HN 0.488 nan 8.240 nan 0.000 0.499 17 M N 4.000 123.712 119.600 0.188 0.000 2.470 17 M HA 0.768 5.247 4.480 -0.002 0.000 0.285 17 M C -2.192 174.359 176.300 0.418 0.000 1.213 17 M CA -0.745 54.724 55.300 0.283 0.000 0.901 17 M CB 1.994 34.718 32.600 0.208 0.000 1.718 17 M HN 0.744 nan 8.290 nan 0.000 0.469 18 I N 2.387 123.287 120.570 0.550 0.000 2.841 18 I HA 0.453 4.622 4.170 -0.002 0.000 0.298 18 I C -1.697 174.712 176.117 0.485 0.000 1.304 18 I CA -0.697 60.918 61.300 0.525 0.000 1.019 18 I CB 2.252 40.515 38.000 0.438 0.000 1.282 18 I HN 0.749 nan 8.210 nan 0.000 0.432 19 K N 5.206 125.699 120.400 0.154 0.000 2.205 19 K HA 0.369 4.688 4.320 -0.002 0.000 0.279 19 K C -0.939 175.663 176.600 0.003 0.000 1.027 19 K CA 0.011 56.126 56.287 -0.286 0.000 0.932 19 K CB 0.804 32.853 32.500 -0.752 0.000 1.032 19 K HN 0.550 nan 8.250 nan 0.000 0.466 20 E N 3.606 123.843 120.200 0.062 0.000 2.316 20 E HA 0.384 4.733 4.350 -0.002 0.000 0.254 20 E C -0.026 176.604 176.600 0.050 0.000 0.902 20 E CA -0.104 56.364 56.400 0.114 0.000 0.801 20 E CB 0.517 30.331 29.700 0.189 0.000 1.270 20 E HN 0.819 nan 8.360 nan 0.000 0.414 21 G N 3.154 111.935 108.800 -0.032 0.000 2.556 21 G HA2 -0.390 3.569 3.960 -0.002 0.000 0.283 21 G HA3 -0.390 3.569 3.960 -0.002 0.000 0.283 21 G C 0.742 175.585 174.900 -0.096 0.000 1.177 21 G CA 0.415 45.488 45.100 -0.046 0.000 0.978 21 G HN 0.992 nan 8.290 nan 0.000 0.554 22 S N -0.383 115.274 115.700 -0.073 0.000 2.631 22 S HA 0.569 5.038 4.470 -0.002 0.000 0.217 22 S C 0.750 175.270 174.600 -0.133 0.000 0.958 22 S CA 1.120 59.260 58.200 -0.099 0.000 0.920 22 S CB 0.155 63.319 63.200 -0.061 0.000 0.776 22 S HN 1.165 nan 8.310 nan 0.000 0.517 23 S N 0.487 116.098 115.700 -0.148 0.000 2.566 23 S HA 0.627 5.096 4.470 -0.002 0.000 0.298 23 S C -1.185 173.259 174.600 -0.260 0.000 1.083 23 S CA -0.879 57.202 58.200 -0.198 0.000 0.978 23 S CB 0.652 63.694 63.200 -0.263 0.000 1.073 23 S HN 0.559 nan 8.310 nan 0.000 0.491 24 W N 1.214 122.424 121.300 -0.149 0.000 2.438 24 W HA 0.580 5.239 4.660 -0.001 0.000 0.324 24 W C -0.976 175.517 176.519 -0.043 0.000 1.119 24 W CA -0.419 56.950 57.345 0.039 0.000 1.221 24 W CB 0.625 30.157 29.460 0.119 0.000 1.253 24 W HN 0.537 nan 8.180 nan 0.000 0.555 25 Y N 1.727 122.373 120.300 0.577 0.000 2.350 25 Y HA 0.626 5.175 4.550 -0.002 0.000 0.338 25 Y C 0.220 176.354 175.900 0.390 0.000 0.961 25 Y CA -1.326 57.044 58.100 0.450 0.000 1.100 25 Y CB 1.614 40.220 38.460 0.242 0.000 1.179 25 Y HN 0.436 nan 8.280 nan 0.000 0.454 26 A N 4.431 127.441 122.820 0.317 0.000 2.303 26 A HA 0.833 5.152 4.320 -0.002 0.000 0.320 26 A C -1.466 176.125 177.584 0.012 0.000 1.192 26 A CA -0.548 51.479 52.037 -0.018 0.000 0.821 26 A CB 0.441 19.070 19.000 -0.619 0.000 1.188 26 A HN 0.662 nan 8.150 nan 0.000 0.492 27 L N 1.743 122.991 121.223 0.042 0.000 2.333 27 L HA 0.893 5.232 4.340 -0.002 0.000 0.269 27 L C 0.748 177.628 176.870 0.017 0.000 1.010 27 L CA 0.153 55.014 54.840 0.036 0.000 0.818 27 L CB 2.145 44.232 42.059 0.047 0.000 1.306 27 L HN 0.900 nan 8.230 nan 0.000 0.430 28 G N -0.710 108.105 108.800 0.026 0.000 2.687 28 G HA2 0.494 4.453 3.960 -0.002 0.000 0.291 28 G HA3 0.494 4.453 3.960 -0.002 0.000 0.291 28 G C -1.213 173.740 174.900 0.089 0.000 1.420 28 G CA -0.586 44.542 45.100 0.046 0.000 0.796 28 G HN 0.372 nan 8.290 nan 0.000 0.485 29 T N 0.756 115.380 114.554 0.117 0.000 2.933 29 T HA 0.398 4.747 4.350 -0.002 0.000 0.306 29 T C 1.214 176.013 174.700 0.164 0.000 1.045 29 T CA 0.878 63.087 62.100 0.182 0.000 1.143 29 T CB 0.558 69.528 68.868 0.170 0.000 1.003 29 T HN 0.930 nan 8.240 nan 0.000 0.540 30 G N 2.697 111.614 108.800 0.195 0.000 2.484 30 G HA2 0.301 4.260 3.960 -0.002 0.000 0.235 30 G HA3 0.301 4.260 3.960 -0.002 0.000 0.235 30 G C 0.142 175.138 174.900 0.160 0.000 1.282 30 G CA -0.802 44.396 45.100 0.163 0.000 0.857 30 G HN 0.783 nan 8.290 nan 0.000 0.571 31 L N 1.151 122.448 121.223 0.123 0.000 2.559 31 L HA -0.036 4.303 4.340 -0.002 0.000 0.282 31 L C 2.071 179.028 176.870 0.145 0.000 1.232 31 L CA -0.196 54.710 54.840 0.110 0.000 0.885 31 L CB 0.108 42.218 42.059 0.084 0.000 1.131 31 L HN 0.612 nan 8.230 nan 0.000 0.498 32 T N 0.489 115.133 114.554 0.150 0.000 2.803 32 T HA -0.167 4.182 4.350 -0.002 0.000 0.269 32 T C 1.457 176.263 174.700 0.178 0.000 1.052 32 T CA 1.771 64.001 62.100 0.217 0.000 1.136 32 T CB -0.144 68.853 68.868 0.215 0.000 0.864 32 T HN 0.784 nan 8.240 nan 0.000 0.467 33 E N 1.107 121.382 120.200 0.125 0.000 2.476 33 E HA 0.084 4.433 4.350 -0.002 0.000 0.191 33 E C 0.162 176.821 176.600 0.098 0.000 1.064 33 E CA 0.200 56.661 56.400 0.102 0.000 0.866 33 E CB 0.163 29.908 29.700 0.076 0.000 0.952 33 E HN 0.515 nan 8.360 nan 0.000 0.492 34 E N 0.507 120.776 120.200 0.114 0.000 2.410 34 E HA 0.444 4.793 4.350 -0.002 0.000 0.269 34 E C -0.818 175.862 176.600 0.134 0.000 0.937 34 E CA -1.071 55.395 56.400 0.110 0.000 0.793 34 E CB 1.833 31.593 29.700 0.099 0.000 1.314 34 E HN 0.011 nan 8.360 nan 0.000 0.447 35 R N 0.417 120.997 120.500 0.133 0.000 2.459 35 R HA 0.555 4.894 4.340 -0.002 0.000 0.281 35 R C 0.424 176.827 176.300 0.171 0.000 1.050 35 R CA 0.396 56.596 56.100 0.166 0.000 1.055 35 R CB 1.041 31.440 30.300 0.165 0.000 1.045 35 R HN 0.794 nan 8.270 nan 0.000 0.495 36 G N 1.529 110.453 108.800 0.207 0.000 2.527 36 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.227 36 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.227 36 G C -0.986 174.003 174.900 0.147 0.000 1.291 36 G CA -0.851 44.379 45.100 0.218 0.000 0.904 36 G HN 0.424 nan 8.290 nan 0.000 0.577 37 L N 0.294 121.556 121.223 0.064 0.000 2.346 37 L HA 0.656 4.995 4.340 -0.002 0.000 0.276 37 L C 0.824 177.698 176.870 0.008 0.000 1.006 37 L CA -0.827 54.027 54.840 0.023 0.000 0.817 37 L CB 1.964 43.972 42.059 -0.085 0.000 1.272 37 L HN 0.736 nan 8.230 nan 0.000 0.421 38 R N 1.894 122.419 120.500 0.041 0.000 2.340 38 R HA 0.561 4.900 4.340 -0.002 0.000 0.300 38 R C -1.375 174.943 176.300 0.030 0.000 1.069 38 R CA -0.309 55.815 56.100 0.041 0.000 0.984 38 R CB 0.952 31.281 30.300 0.049 0.000 1.003 38 R HN 0.437 nan 8.270 nan 0.000 0.459 39 V N 6.750 126.696 119.914 0.053 0.000 2.531 39 V HA 0.394 4.513 4.120 -0.002 0.000 0.301 39 V C -0.413 175.765 176.094 0.139 0.000 1.034 39 V CA -0.771 61.590 62.300 0.101 0.000 0.865 39 V CB 1.660 33.558 31.823 0.125 0.000 0.995 39 V HN 0.667 nan 8.190 nan 0.000 0.424 40 L N 4.024 125.340 121.223 0.156 0.000 2.342 40 L HA 0.716 5.055 4.340 -0.002 0.000 0.271 40 L C -0.385 176.734 176.870 0.414 0.000 1.008 40 L CA -0.718 54.258 54.840 0.227 0.000 0.818 40 L CB 2.278 44.357 42.059 0.034 0.000 1.296 40 L HN 0.564 nan 8.230 nan 0.000 0.427 41 K N 1.499 122.146 120.400 0.411 0.000 2.371 41 K HA 0.728 5.047 4.320 -0.002 0.000 0.251 41 K C -1.139 175.503 176.600 0.070 0.000 0.934 41 K CA -0.323 56.039 56.287 0.125 0.000 0.798 41 K CB 2.203 34.655 32.500 -0.080 0.000 1.204 41 K HN 0.785 nan 8.250 nan 0.000 0.427 42 S N 0.366 115.918 115.700 -0.247 0.000 2.596 42 S HA 0.230 4.699 4.470 -0.002 0.000 0.270 42 S C 0.227 174.661 174.600 -0.278 0.000 1.155 42 S CA -0.416 57.508 58.200 -0.460 0.000 0.827 42 S CB 1.345 63.811 63.200 -1.224 0.000 1.130 42 S HN 0.633 nan 8.310 nan 0.000 0.467 43 S N -0.370 115.198 115.700 -0.220 0.000 2.503 43 S HA 0.103 4.572 4.470 -0.002 0.000 0.217 43 S C 0.565 175.134 174.600 -0.052 0.000 0.999 43 S CA 0.743 58.880 58.200 -0.106 0.000 0.914 43 S CB -0.494 62.648 63.200 -0.098 0.000 0.782 43 S HN 0.870 nan 8.310 nan 0.000 0.520 44 D N 0.157 120.448 120.400 -0.182 0.000 2.540 44 D HA 0.428 5.067 4.640 -0.002 0.000 0.229 44 D C 0.828 176.951 176.300 -0.296 0.000 1.250 44 D CA 0.210 54.099 54.000 -0.184 0.000 0.817 44 D CB -0.060 40.625 40.800 -0.192 0.000 1.060 44 D HN 0.460 nan 8.370 nan 0.000 0.508 45 A N 0.109 122.636 122.820 -0.488 0.000 2.765 45 A HA -0.361 3.958 4.320 -0.002 0.000 0.286 45 A C 1.203 178.628 177.584 -0.265 0.000 1.457 45 A CA 2.120 53.808 52.037 -0.582 0.000 0.899 45 A CB -2.212 16.545 19.000 -0.404 0.000 0.983 45 A HN 0.450 nan 8.150 nan 0.000 0.584 46 K N -1.631 118.479 120.400 -0.485 0.000 2.585 46 K HA 0.152 4.471 4.320 -0.002 0.000 0.198 46 K C 0.062 176.563 176.600 -0.165 0.000 1.403 46 K CA 0.267 56.472 56.287 -0.137 0.000 1.021 46 K CB 0.351 32.780 32.500 -0.119 0.000 1.558 46 K HN 0.412 nan 8.250 nan 0.000 0.524 47 N N 0.714 119.190 118.700 -0.373 0.000 2.444 47 N HA 0.197 4.936 4.740 -0.002 0.000 0.262 47 N C -1.445 173.874 175.510 -0.319 0.000 0.974 47 N CA -0.171 52.767 53.050 -0.185 0.000 0.933 47 N CB 0.964 39.384 38.487 -0.112 0.000 1.137 47 N HN 0.029 nan 8.380 nan 0.000 0.498 48 W N 0.502 121.810 121.300 0.012 0.000 2.706 48 W HA 0.427 5.086 4.660 -0.001 0.000 0.346 48 W C 0.301 176.832 176.519 0.020 0.000 1.071 48 W CA -0.490 56.864 57.345 0.015 0.000 1.206 48 W CB 1.515 30.988 29.460 0.021 0.000 1.413 48 W HN 0.086 nan 8.180 nan 0.000 0.542 49 T N 1.497 116.208 114.554 0.262 0.000 2.863 49 T HA 0.446 4.795 4.350 -0.002 0.000 0.285 49 T C -0.813 174.000 174.700 0.187 0.000 1.009 49 T CA -0.637 61.567 62.100 0.173 0.000 0.989 49 T CB 1.415 70.345 68.868 0.104 0.000 1.004 49 T HN 0.099 nan 8.240 nan 0.000 0.455 50 V N 4.759 124.758 119.914 0.142 0.000 2.488 50 V HA 0.251 4.370 4.120 -0.002 0.000 0.277 50 V C 0.246 176.411 176.094 0.119 0.000 1.046 50 V CA -0.455 61.920 62.300 0.124 0.000 0.986 50 V CB 0.994 32.874 31.823 0.095 0.000 0.989 50 V HN 0.729 nan 8.190 nan 0.000 0.475 51 Q N 2.767 122.646 119.800 0.133 0.000 2.180 51 Q HA 0.389 4.728 4.340 -0.002 0.000 0.241 51 Q C -0.054 176.007 176.000 0.102 0.000 0.970 51 Q CA -0.950 54.932 55.803 0.131 0.000 0.919 51 Q CB 1.085 29.933 28.738 0.183 0.000 1.222 51 Q HN 0.619 nan 8.270 nan 0.000 0.482 52 K N 0.497 120.952 120.400 0.091 0.000 2.511 52 K HA 0.055 4.374 4.320 -0.002 0.000 0.280 52 K C -0.316 176.320 176.600 0.061 0.000 1.008 52 K CA 0.198 56.528 56.287 0.072 0.000 1.050 52 K CB 0.404 32.944 32.500 0.065 0.000 0.889 52 K HN 0.437 nan 8.250 nan 0.000 0.484 53 S N 3.178 118.905 115.700 0.045 0.000 2.584 53 S HA 0.172 4.641 4.470 -0.002 0.000 0.270 53 S C 0.432 175.008 174.600 -0.041 0.000 1.346 53 S CA -0.560 57.649 58.200 0.014 0.000 1.018 53 S CB 0.421 63.643 63.200 0.036 0.000 0.899 53 S HN 0.438 nan 8.310 nan 0.000 0.542 54 I N 1.955 122.426 120.570 -0.165 0.000 2.428 54 I HA 0.223 4.392 4.170 -0.002 0.000 0.289 54 I C -0.486 175.430 176.117 -0.335 0.000 1.019 54 I CA -0.179 60.868 61.300 -0.422 0.000 1.351 54 I CB 0.122 37.621 38.000 -0.834 0.000 1.412 54 I HN 0.576 nan 8.210 nan 0.000 0.513 55 F N 2.632 122.547 119.950 -0.058 0.000 3.071 55 F HA -0.231 4.295 4.527 -0.002 0.000 0.295 55 F C 1.819 177.633 175.800 0.023 0.000 0.919 55 F CA 0.778 58.764 58.000 -0.024 0.000 1.050 55 F CB -2.680 36.340 39.000 0.033 0.000 1.040 55 F HN 0.678 nan 8.300 nan 0.000 0.692 56 T N -4.724 109.914 114.554 0.139 0.000 2.929 56 T HA -0.052 4.297 4.350 -0.002 0.000 0.271 56 T C 0.899 175.664 174.700 0.109 0.000 1.085 56 T CA 1.790 63.958 62.100 0.113 0.000 1.125 56 T CB -0.111 68.803 68.868 0.077 0.000 0.874 56 T HN 0.372 nan 8.240 nan 0.000 0.494 57 T N 4.335 118.951 114.554 0.103 0.000 2.779 57 T HA 0.513 4.862 4.350 -0.002 0.000 0.280 57 T C -2.631 172.057 174.700 -0.020 0.000 0.987 57 T CA -1.396 60.731 62.100 0.045 0.000 0.966 57 T CB 1.843 70.721 68.868 0.017 0.000 0.933 57 T HN 0.172 nan 8.240 nan 0.000 0.442 58 P HA 0.269 nan 4.420 nan 0.000 0.272 58 P C -0.602 176.224 177.300 -0.791 0.000 1.230 58 P CA -0.554 62.321 63.100 -0.374 0.000 0.788 58 P CB 0.777 32.487 31.700 0.017 0.000 0.949 59 L N 1.390 121.521 121.223 -1.820 0.000 2.326 59 L HA 0.116 4.455 4.340 -0.002 0.000 0.278 59 L C 2.003 178.187 176.870 -1.143 0.000 1.092 59 L CA -0.222 53.709 54.840 -1.514 0.000 0.810 59 L CB 0.923 41.746 42.059 -2.060 0.000 1.153 59 L HN 0.470 nan 8.230 nan 0.000 0.439 60 S N 2.693 118.072 115.700 -0.535 0.000 2.399 60 S HA -0.158 4.311 4.470 -0.002 0.000 0.231 60 S C 1.533 176.048 174.600 -0.143 0.000 1.022 60 S CA 0.658 58.712 58.200 -0.244 0.000 0.983 60 S CB -0.322 62.823 63.200 -0.091 0.000 0.803 60 S HN 0.883 nan 8.310 nan 0.000 0.480 61 W N -0.060 121.127 121.300 -0.189 0.000 2.595 61 W HA 0.092 4.751 4.660 -0.002 0.000 0.257 61 W C 1.033 177.620 176.519 0.113 0.000 1.267 61 W CA -0.263 57.063 57.345 -0.032 0.000 1.300 61 W CB -0.958 28.525 29.460 0.037 0.000 1.120 61 W HN 0.252 nan 8.180 nan 0.000 0.618 62 W N 2.694 123.678 121.300 -0.527 0.000 2.342 62 W HA -0.214 4.445 4.660 -0.002 0.000 0.297 62 W C 2.924 179.366 176.519 -0.127 0.000 1.213 62 W CA 2.442 59.428 57.345 -0.599 0.000 1.251 62 W CB -1.678 27.117 29.460 -1.109 0.000 1.136 62 W HN 0.064 nan 8.180 nan 0.000 0.526 63 S N 0.019 115.871 115.700 0.254 0.000 2.481 63 S HA -0.125 4.344 4.470 -0.002 0.000 0.231 63 S C 1.454 176.107 174.600 0.089 0.000 0.996 63 S CA 1.063 59.419 58.200 0.259 0.000 0.942 63 S CB -0.581 62.749 63.200 0.217 0.000 0.768 63 S HN 0.163 nan 8.310 nan 0.000 0.520 64 N N 0.713 119.413 118.700 0.000 0.000 2.396 64 N HA 0.033 4.772 4.740 -0.002 0.000 0.180 64 N C 0.605 175.871 175.510 -0.407 0.000 1.028 64 N CA 1.146 54.048 53.050 -0.247 0.000 0.893 64 N CB -0.333 37.891 38.487 -0.438 0.000 0.967 64 N HN 0.608 nan 8.380 nan 0.000 0.440 65 Y N -0.888 119.505 120.300 0.154 0.000 2.581 65 Y HA 0.318 4.867 4.550 -0.002 0.000 0.271 65 Y C 0.639 176.566 175.900 0.046 0.000 1.100 65 Y CA -0.050 58.111 58.100 0.101 0.000 1.281 65 Y CB 0.851 39.399 38.460 0.147 0.000 1.237 65 Y HN -0.268 nan 8.280 nan 0.000 0.514 66 V N 2.387 122.410 119.914 0.180 0.000 2.384 66 V HA 0.221 4.340 4.120 -0.002 0.000 0.257 66 V C -1.980 174.214 176.094 0.167 0.000 0.969 66 V CA -1.312 61.054 62.300 0.112 0.000 0.910 66 V CB 1.002 32.838 31.823 0.021 0.000 1.150 66 V HN -0.035 nan 8.190 nan 0.000 0.481 67 P HA -0.135 nan 4.420 nan 0.000 0.217 67 P C 0.545 177.839 177.300 -0.009 0.000 1.151 67 P CA 1.475 64.608 63.100 0.056 0.000 0.849 67 P CB 0.154 31.862 31.700 0.014 0.000 0.787 68 N N -1.630 117.052 118.700 -0.029 0.000 2.660 68 N HA 0.127 4.866 4.740 -0.002 0.000 0.316 68 N C -0.542 174.882 175.510 -0.143 0.000 1.774 68 N CA -0.633 52.341 53.050 -0.127 0.000 0.946 68 N CB -0.298 38.141 38.487 -0.082 0.000 1.322 68 N HN 0.179 nan 8.380 nan 0.000 0.492 69 Y N -0.798 119.445 120.300 -0.095 0.000 2.702 69 Y HA 0.388 4.937 4.550 -0.002 0.000 0.336 69 Y C 1.111 176.920 175.900 -0.150 0.000 1.235 69 Y CA -1.471 56.525 58.100 -0.174 0.000 1.492 69 Y CB 0.123 38.446 38.460 -0.229 0.000 1.308 69 Y HN 0.047 nan 8.280 nan 0.000 0.589 70 G N 2.510 111.272 108.800 -0.062 0.000 2.544 70 G HA2 0.173 4.132 3.960 -0.002 0.000 0.242 70 G HA3 0.173 4.132 3.960 -0.002 0.000 0.242 70 G C 0.421 175.379 174.900 0.096 0.000 1.247 70 G CA -0.323 44.735 45.100 -0.070 0.000 0.840 70 G HN 0.988 nan 8.290 nan 0.000 0.578 71 Q N 0.212 120.068 119.800 0.094 0.000 2.230 71 Q HA -0.103 4.236 4.340 -0.002 0.000 0.202 71 Q C 0.838 176.955 176.000 0.195 0.000 0.963 71 Q CA 1.041 56.949 55.803 0.175 0.000 0.866 71 Q CB -0.369 28.445 28.738 0.127 0.000 0.931 71 Q HN 0.750 nan 8.270 nan 0.000 0.452 72 N N 0.455 119.273 118.700 0.196 0.000 2.499 72 N HA 0.195 4.934 4.740 -0.002 0.000 0.281 72 N C -0.965 174.674 175.510 0.214 0.000 1.098 72 N CA -0.716 52.477 53.050 0.238 0.000 0.979 72 N CB 0.972 39.641 38.487 0.303 0.000 1.121 72 N HN -0.074 nan 8.380 nan 0.000 0.466 73 Q N 0.761 120.648 119.800 0.145 0.000 2.221 73 Q HA 0.457 4.796 4.340 -0.002 0.000 0.242 73 Q C -1.080 175.140 176.000 0.367 0.000 0.940 73 Q CA -0.160 55.653 55.803 0.016 0.000 0.896 73 Q CB 0.932 29.604 28.738 -0.111 0.000 1.226 73 Q HN 0.597 nan 8.270 nan 0.000 0.463 74 W N -0.408 120.924 121.300 0.053 0.000 2.761 74 W HA 0.642 5.301 4.660 -0.002 0.000 0.340 74 W C -0.274 176.309 176.519 0.106 0.000 1.072 74 W CA -1.645 55.753 57.345 0.089 0.000 1.215 74 W CB 0.550 30.069 29.460 0.098 0.000 1.420 74 W HN 0.807 nan 8.180 nan 0.000 0.519 75 A N 2.245 125.263 122.820 0.330 0.000 2.578 75 A HA -0.142 4.177 4.320 -0.002 0.000 0.298 75 A C -2.118 175.599 177.584 0.221 0.000 1.472 75 A CA -0.033 52.142 52.037 0.231 0.000 0.734 75 A CB -2.032 17.119 19.000 0.252 0.000 1.091 75 A HN 0.248 nan 8.150 nan 0.000 0.426 76 P HA 0.432 nan 4.420 nan 0.000 0.272 76 P C -0.338 177.084 177.300 0.203 0.000 1.230 76 P CA 0.378 63.604 63.100 0.211 0.000 0.788 76 P CB 0.911 32.694 31.700 0.138 0.000 0.949 77 D N 0.579 121.132 120.400 0.254 0.000 2.934 77 D HA 0.608 5.247 4.640 -0.002 0.000 0.230 77 D C -1.528 174.979 176.300 0.345 0.000 1.204 77 D CA -0.565 53.597 54.000 0.270 0.000 0.873 77 D CB 1.278 42.228 40.800 0.250 0.000 1.645 77 D HN 0.249 nan 8.370 nan 0.000 0.502 78 I N 2.230 123.008 120.570 0.346 0.000 2.686 78 I HA 0.460 4.629 4.170 -0.002 0.000 0.295 78 I C -1.688 174.721 176.117 0.486 0.000 1.114 78 I CA -0.354 61.202 61.300 0.427 0.000 1.038 78 I CB 1.636 39.851 38.000 0.360 0.000 1.238 78 I HN 0.335 nan 8.210 nan 0.000 0.420 79 Q N 4.942 125.105 119.800 0.605 0.000 2.418 79 Q HA 0.277 4.616 4.340 -0.002 0.000 0.282 79 Q C -1.860 174.568 176.000 0.713 0.000 1.044 79 Q CA -0.615 55.570 55.803 0.635 0.000 0.813 79 Q CB 2.823 31.963 28.738 0.670 0.000 1.428 79 Q HN 0.647 nan 8.270 nan 0.000 0.402 80 Y N 1.886 122.458 120.300 0.454 0.000 2.341 80 Y HA 0.467 5.016 4.550 -0.002 0.000 0.340 80 Y C -1.464 174.661 175.900 0.375 0.000 0.997 80 Y CA -0.406 57.833 58.100 0.231 0.000 1.149 80 Y CB 0.632 39.042 38.460 -0.082 0.000 1.171 80 Y HN 0.580 nan 8.280 nan 0.000 0.494 81 Y N 6.106 126.420 120.300 0.024 0.000 2.442 81 Y HA 0.251 4.800 4.550 -0.001 0.000 0.330 81 Y C -0.167 175.801 175.900 0.112 0.000 1.100 81 Y CA -1.620 56.563 58.100 0.140 0.000 1.034 81 Y CB 1.009 39.685 38.460 0.360 0.000 1.285 81 Y HN 0.774 nan 8.280 nan 0.000 0.440 82 N N 3.774 122.138 118.700 -0.559 0.000 2.735 82 N HA -0.159 4.580 4.740 -0.002 0.000 0.248 82 N C 0.667 176.012 175.510 -0.276 0.000 1.083 82 N CA 2.304 55.047 53.050 -0.511 0.000 0.703 82 N CB -1.197 36.814 38.487 -0.793 0.000 1.005 82 N HN 1.874 nan 8.380 nan 0.000 0.550 83 G N -1.508 107.068 108.800 -0.373 0.000 2.148 83 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.254 83 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.254 83 G C -0.052 174.467 174.900 -0.635 0.000 0.981 83 G CA 0.865 45.737 45.100 -0.379 0.000 0.670 83 G HN 0.677 nan 8.290 nan 0.000 0.528 84 K N -1.184 118.633 120.400 -0.972 0.000 2.508 84 K HA 0.519 4.838 4.320 -0.002 0.000 0.260 84 K C -1.040 174.951 176.600 -1.014 0.000 0.949 84 K CA -1.018 54.724 56.287 -0.908 0.000 0.834 84 K CB 1.527 33.448 32.500 -0.964 0.000 1.365 84 K HN 0.042 nan 8.250 nan 0.000 0.437 85 Y N 0.318 120.342 120.300 -0.459 0.000 2.319 85 Y HA 0.182 4.730 4.550 -0.002 0.000 0.328 85 Y C -0.437 175.280 175.900 -0.304 0.000 1.133 85 Y CA 0.188 58.222 58.100 -0.110 0.000 1.265 85 Y CB 0.553 39.088 38.460 0.126 0.000 1.218 85 Y HN 0.356 nan 8.280 nan 0.000 0.508 86 W N 5.194 126.779 121.300 0.475 0.000 2.471 86 W HA 0.538 5.197 4.660 -0.002 0.000 0.318 86 W C -1.333 175.392 176.519 0.344 0.000 1.034 86 W CA -0.752 56.800 57.345 0.346 0.000 1.224 86 W CB 1.261 30.896 29.460 0.292 0.000 1.335 86 W HN 0.197 nan 8.180 nan 0.000 0.452 87 L N 5.247 126.714 121.223 0.406 0.000 2.324 87 L HA 0.517 4.856 4.340 -0.002 0.000 0.274 87 L C -1.384 175.618 176.870 0.219 0.000 1.012 87 L CA -1.179 53.806 54.840 0.242 0.000 0.859 87 L CB -0.216 41.736 42.059 -0.179 0.000 1.224 87 L HN 0.343 nan 8.230 nan 0.000 0.429 88 Y N 5.035 125.519 120.300 0.307 0.000 2.320 88 Y HA 0.578 5.127 4.550 -0.002 0.000 0.324 88 Y C -0.203 175.834 175.900 0.229 0.000 1.190 88 Y CA 0.156 58.376 58.100 0.199 0.000 1.215 88 Y CB 1.181 39.708 38.460 0.110 0.000 1.221 88 Y HN 0.621 nan 8.280 nan 0.000 0.486 89 Y N -2.511 117.924 120.300 0.224 0.000 2.689 89 Y HA 0.776 5.325 4.550 -0.002 0.000 0.333 89 Y C -1.387 174.517 175.900 0.008 0.000 1.208 89 Y CA -1.703 56.470 58.100 0.122 0.000 1.055 89 Y CB 0.866 39.403 38.460 0.128 0.000 1.304 89 Y HN 0.350 nan 8.280 nan 0.000 0.455 90 S N 0.966 116.684 115.700 0.030 0.000 2.482 90 S HA 0.721 5.190 4.470 -0.002 0.000 0.303 90 S C -1.260 173.067 174.600 -0.454 0.000 1.091 90 S CA -0.825 57.251 58.200 -0.207 0.000 1.057 90 S CB 1.745 64.908 63.200 -0.061 0.000 1.031 90 S HN 0.579 nan 8.310 nan 0.000 0.485 91 V N 2.365 121.885 119.914 -0.658 0.000 2.409 91 V HA 0.834 4.953 4.120 -0.002 0.000 0.291 91 V C 0.112 175.747 176.094 -0.766 0.000 1.020 91 V CA -0.139 61.628 62.300 -0.888 0.000 0.848 91 V CB 1.206 32.346 31.823 -1.139 0.000 0.990 91 V HN 0.922 nan 8.190 nan 0.000 0.430 92 S N 3.228 118.371 115.700 -0.929 0.000 2.724 92 S HA 0.794 5.263 4.470 -0.002 0.000 0.278 92 S C -1.027 173.216 174.600 -0.594 0.000 1.190 92 S CA 0.051 57.783 58.200 -0.781 0.000 0.860 92 S CB 2.110 64.650 63.200 -1.100 0.000 1.206 92 S HN 1.131 nan 8.310 nan 0.000 0.507 93 S N 0.789 116.329 115.700 -0.266 0.000 2.536 93 S HA 0.750 5.219 4.470 -0.002 0.000 0.287 93 S C -1.085 173.674 174.600 0.264 0.000 1.101 93 S CA -0.645 57.514 58.200 -0.067 0.000 0.950 93 S CB 0.558 63.731 63.200 -0.044 0.000 1.056 93 S HN 0.489 nan 8.310 nan 0.000 0.481 94 F N 2.234 122.463 119.950 0.465 0.000 2.580 94 F HA 0.387 4.913 4.527 -0.002 0.000 0.398 94 F C 1.905 177.842 175.800 0.228 0.000 1.023 94 F CA 1.346 59.551 58.000 0.342 0.000 1.188 94 F CB -0.796 38.298 39.000 0.156 0.000 1.005 94 F HN 1.198 nan 8.300 nan 0.000 0.546 95 G N 1.701 110.749 108.800 0.414 0.000 2.225 95 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.254 95 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.254 95 G C 0.395 175.514 174.900 0.364 0.000 0.988 95 G CA 0.182 45.437 45.100 0.258 0.000 0.625 95 G HN 0.868 nan 8.290 nan 0.000 0.527 96 S N 0.762 116.675 115.700 0.354 0.000 2.578 96 S HA 0.522 4.991 4.470 -0.002 0.000 0.283 96 S C 1.130 175.832 174.600 0.170 0.000 1.195 96 S CA 0.259 58.616 58.200 0.262 0.000 1.050 96 S CB 0.783 64.059 63.200 0.128 0.000 1.012 96 S HN 0.711 nan 8.310 nan 0.000 0.511 97 N N 2.398 121.015 118.700 -0.139 0.000 2.279 97 N HA 0.053 4.792 4.740 -0.002 0.000 0.226 97 N C -0.626 174.700 175.510 -0.306 0.000 1.126 97 N CA -0.292 52.456 53.050 -0.503 0.000 0.846 97 N CB -0.034 37.580 38.487 -1.455 0.000 1.050 97 N HN 0.338 nan 8.380 nan 0.000 0.502 98 T N 0.778 115.240 114.554 -0.153 0.000 2.794 98 T HA 0.431 4.780 4.350 -0.002 0.000 0.304 98 T C -0.585 174.052 174.700 -0.104 0.000 0.973 98 T CA -0.145 61.889 62.100 -0.109 0.000 0.972 98 T CB 0.340 69.174 68.868 -0.057 0.000 0.952 98 T HN 0.138 nan 8.240 nan 0.000 0.509 99 S N 1.526 117.153 115.700 -0.121 0.000 2.596 99 S HA 0.877 5.346 4.470 -0.002 0.000 0.270 99 S C -1.079 173.427 174.600 -0.157 0.000 1.155 99 S CA -0.979 57.120 58.200 -0.168 0.000 0.827 99 S CB 1.972 65.074 63.200 -0.162 0.000 1.130 99 S HN 0.864 nan 8.310 nan 0.000 0.467 100 A N 1.017 123.703 122.820 -0.223 0.000 2.549 100 A HA 0.842 5.161 4.320 -0.002 0.000 0.297 100 A C -1.522 175.894 177.584 -0.280 0.000 1.061 100 A CA -0.587 51.328 52.037 -0.204 0.000 0.690 100 A CB 0.829 19.784 19.000 -0.074 0.000 1.287 100 A HN 0.698 nan 8.150 nan 0.000 0.402 101 I N 1.764 122.172 120.570 -0.269 0.000 2.336 101 I HA 0.542 4.711 4.170 -0.002 0.000 0.292 101 I C 0.883 176.854 176.117 -0.245 0.000 0.991 101 I CA -0.133 60.986 61.300 -0.302 0.000 1.227 101 I CB 1.956 39.800 38.000 -0.260 0.000 1.366 101 I HN 0.763 nan 8.210 nan 0.000 0.466 102 G N 5.633 114.104 108.800 -0.548 0.000 2.537 102 G HA2 0.725 4.684 3.960 -0.002 0.000 0.323 102 G HA3 0.725 4.684 3.960 -0.002 0.000 0.323 102 G C -1.665 173.029 174.900 -0.344 0.000 1.207 102 G CA -0.458 44.465 45.100 -0.294 0.000 0.976 102 G HN 0.394 nan 8.290 nan 0.000 0.487 103 L N 0.063 121.352 121.223 0.110 0.000 2.431 103 L HA 0.867 5.206 4.340 -0.002 0.000 0.266 103 L C -0.163 176.956 176.870 0.414 0.000 0.978 103 L CA -0.621 54.279 54.840 0.100 0.000 0.822 103 L CB 1.717 43.708 42.059 -0.113 0.000 1.310 103 L HN 0.924 nan 8.230 nan 0.000 0.409 104 A N 2.524 125.612 122.820 0.446 0.000 2.479 104 A HA 0.967 5.286 4.320 -0.002 0.000 0.296 104 A C -0.996 176.878 177.584 0.484 0.000 1.121 104 A CA 0.009 52.342 52.037 0.494 0.000 0.743 104 A CB 1.787 21.115 19.000 0.546 0.000 1.323 104 A HN 0.957 nan 8.150 nan 0.000 0.415 105 S N -0.304 115.650 115.700 0.424 0.000 2.599 105 S HA 0.897 5.366 4.470 -0.002 0.000 0.287 105 S C -0.513 174.047 174.600 -0.067 0.000 1.105 105 S CA -0.256 57.998 58.200 0.089 0.000 0.899 105 S CB 1.682 64.647 63.200 -0.392 0.000 1.100 105 S HN 1.810 nan 8.310 nan 0.000 0.482 106 S N -0.339 115.128 115.700 -0.387 0.000 2.565 106 S HA 0.607 5.076 4.470 -0.002 0.000 0.269 106 S C 0.167 174.589 174.600 -0.297 0.000 1.153 106 S CA -0.037 57.801 58.200 -0.604 0.000 0.835 106 S CB 1.302 63.583 63.200 -1.532 0.000 1.122 106 S HN 1.241 nan 8.310 nan 0.000 0.462 107 T N -0.634 113.789 114.554 -0.218 0.000 3.069 107 T HA 0.412 4.761 4.350 -0.002 0.000 0.252 107 T C 0.346 175.101 174.700 0.091 0.000 1.053 107 T CA 0.211 62.284 62.100 -0.046 0.000 0.964 107 T CB 0.098 68.919 68.868 -0.078 0.000 1.005 107 T HN 0.626 nan 8.240 nan 0.000 0.532 108 S N -0.219 115.446 115.700 -0.057 0.000 2.616 108 S HA 0.445 4.914 4.470 -0.002 0.000 0.276 108 S C 0.445 174.800 174.600 -0.408 0.000 1.159 108 S CA -0.802 57.338 58.200 -0.101 0.000 1.000 108 S CB 0.431 63.569 63.200 -0.103 0.000 1.117 108 S HN 0.260 nan 8.310 nan 0.000 0.464 109 I N 3.662 123.889 120.570 -0.571 0.000 2.315 109 I HA -0.088 4.081 4.170 -0.002 0.000 0.248 109 I C 2.668 178.500 176.117 -0.474 0.000 1.117 109 I CA 1.474 62.405 61.300 -0.615 0.000 1.404 109 I CB -0.327 37.117 38.000 -0.927 0.000 1.071 109 I HN 0.791 nan 8.210 nan 0.000 0.419 110 S N 0.398 115.863 115.700 -0.392 0.000 2.419 110 S HA -0.181 4.288 4.470 -0.002 0.000 0.233 110 S C 2.140 176.705 174.600 -0.057 0.000 1.016 110 S CA 1.314 59.450 58.200 -0.106 0.000 0.974 110 S CB -0.655 62.584 63.200 0.066 0.000 0.786 110 S HN 0.558 nan 8.310 nan 0.000 0.492 111 S N 0.954 116.584 115.700 -0.116 0.000 2.414 111 S HA 0.305 4.774 4.470 -0.002 0.000 0.227 111 S C 1.826 176.373 174.600 -0.088 0.000 1.022 111 S CA 0.944 59.089 58.200 -0.092 0.000 0.958 111 S CB -1.132 61.997 63.200 -0.117 0.000 0.797 111 S HN 1.691 nan 8.310 nan 0.000 0.493 112 G N 0.437 109.159 108.800 -0.130 0.000 2.143 112 G HA2 -0.081 3.878 3.960 -0.002 0.000 0.248 112 G HA3 -0.081 3.878 3.960 -0.002 0.000 0.248 112 G C 0.265 175.137 174.900 -0.047 0.000 0.991 112 G CA -0.050 45.042 45.100 -0.014 0.000 0.689 112 G HN 1.185 nan 8.290 nan 0.000 0.522 113 G N -0.739 107.898 108.800 -0.273 0.000 2.322 113 G HA2 0.513 4.472 3.960 -0.002 0.000 0.309 113 G HA3 0.513 4.472 3.960 -0.002 0.000 0.309 113 G C -0.520 174.081 174.900 -0.498 0.000 1.121 113 G CA -0.805 44.159 45.100 -0.225 0.000 0.886 113 G HN 0.327 nan 8.290 nan 0.000 0.447 114 W N 1.549 122.821 121.300 -0.046 0.000 2.739 114 W HA 0.460 5.119 4.660 -0.001 0.000 0.331 114 W C 0.246 176.789 176.519 0.041 0.000 1.049 114 W CA -0.939 56.390 57.345 -0.026 0.000 1.234 114 W CB 2.165 31.575 29.460 -0.083 0.000 1.404 114 W HN 0.361 nan 8.180 nan 0.000 0.477 115 K N 2.588 123.132 120.400 0.241 0.000 2.227 115 K HA 0.119 4.438 4.320 -0.002 0.000 0.280 115 K C -0.341 176.436 176.600 0.296 0.000 1.041 115 K CA -0.516 55.889 56.287 0.197 0.000 0.905 115 K CB 0.811 33.371 32.500 0.099 0.000 1.068 115 K HN 0.382 nan 8.250 nan 0.000 0.470 116 D N 3.905 124.475 120.400 0.283 0.000 2.346 116 D HA -0.017 4.622 4.640 -0.002 0.000 0.260 116 D C 0.188 176.642 176.300 0.256 0.000 1.252 116 D CA 0.248 54.447 54.000 0.332 0.000 0.895 116 D CB 0.900 41.880 40.800 0.300 0.000 1.097 116 D HN 0.468 nan 8.370 nan 0.000 0.489 117 E N 2.680 123.046 120.200 0.277 0.000 2.474 117 E HA 0.226 4.575 4.350 -0.002 0.000 0.195 117 E C 1.266 177.896 176.600 0.051 0.000 1.039 117 E CA 0.307 56.812 56.400 0.174 0.000 0.881 117 E CB 0.222 30.057 29.700 0.225 0.000 0.970 117 E HN 0.745 nan 8.360 nan 0.000 0.486 118 G N 1.706 110.541 108.800 0.059 0.000 2.632 118 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.224 118 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.224 118 G C -0.510 174.080 174.900 -0.516 0.000 1.341 118 G CA -0.287 44.546 45.100 -0.445 0.000 0.880 118 G HN 0.210 nan 8.290 nan 0.000 0.566 119 L N 0.110 120.750 121.223 -0.971 0.000 2.453 119 L HA 0.527 4.865 4.340 -0.002 0.000 0.272 119 L C 1.463 178.140 176.870 -0.321 0.000 1.182 119 L CA 0.775 55.202 54.840 -0.687 0.000 0.858 119 L CB 1.379 42.970 42.059 -0.779 0.000 1.120 119 L HN 0.728 nan 8.230 nan 0.000 0.474 120 V N 5.596 125.390 119.914 -0.199 0.000 2.490 120 V HA 0.298 4.417 4.120 -0.002 0.000 0.238 120 V C 0.616 176.595 176.094 -0.192 0.000 1.056 120 V CA 0.870 63.096 62.300 -0.124 0.000 1.075 120 V CB 0.105 31.932 31.823 0.005 0.000 0.746 120 V HN 0.754 nan 8.190 nan 0.000 0.479 121 I N -0.264 120.153 120.570 -0.256 0.000 2.828 121 I HA 0.522 4.691 4.170 -0.002 0.000 0.295 121 I C -1.560 174.378 176.117 -0.298 0.000 1.459 121 I CA -0.803 60.328 61.300 -0.282 0.000 1.015 121 I CB 2.047 39.844 38.000 -0.339 0.000 1.345 121 I HN 0.343 nan 8.210 nan 0.000 0.449 122 R N 3.631 123.993 120.500 -0.230 0.000 2.912 122 R HA 0.871 5.210 4.340 -0.002 0.000 0.262 122 R C -1.442 174.823 176.300 -0.059 0.000 1.057 122 R CA -0.620 55.373 56.100 -0.178 0.000 0.981 122 R CB 1.393 31.558 30.300 -0.224 0.000 1.201 122 R HN 0.540 nan 8.270 nan 0.000 0.484 123 S N -1.279 114.372 115.700 -0.081 0.000 2.569 123 S HA 0.811 5.280 4.470 -0.002 0.000 0.280 123 S C -0.504 173.991 174.600 -0.174 0.000 1.111 123 S CA -0.271 57.836 58.200 -0.155 0.000 0.887 123 S CB 1.798 64.879 63.200 -0.198 0.000 1.095 123 S HN 1.068 nan 8.310 nan 0.000 0.476 124 T N -2.094 112.323 114.554 -0.227 0.000 2.858 124 T HA 0.562 4.911 4.350 -0.002 0.000 0.285 124 T C 1.253 175.806 174.700 -0.246 0.000 1.052 124 T CA -0.065 61.929 62.100 -0.177 0.000 1.009 124 T CB 0.873 69.681 68.868 -0.100 0.000 1.241 124 T HN 1.112 nan 8.240 nan 0.000 0.542 125 S N 0.111 115.710 115.700 -0.168 0.000 2.469 125 S HA -0.082 4.387 4.470 -0.002 0.000 0.238 125 S C 1.815 176.326 174.600 -0.149 0.000 0.998 125 S CA 1.171 59.279 58.200 -0.154 0.000 0.957 125 S CB -1.005 62.160 63.200 -0.059 0.000 0.764 125 S HN 0.609 nan 8.310 nan 0.000 0.514 126 S N 1.872 117.487 115.700 -0.142 0.000 2.522 126 S HA 0.162 4.631 4.470 -0.002 0.000 0.227 126 S C 0.317 174.812 174.600 -0.176 0.000 0.986 126 S CA -0.095 58.035 58.200 -0.118 0.000 0.929 126 S CB -0.374 62.777 63.200 -0.081 0.000 0.769 126 S HN 0.676 nan 8.310 nan 0.000 0.529 127 N N 2.743 121.253 118.700 -0.316 0.000 2.508 127 N HA 0.177 4.916 4.740 -0.002 0.000 0.285 127 N C 0.283 175.529 175.510 -0.439 0.000 1.144 127 N CA -0.449 52.306 53.050 -0.491 0.000 0.978 127 N CB 0.428 38.330 38.487 -0.976 0.000 1.180 127 N HN 0.137 nan 8.380 nan 0.000 0.484 128 N N 1.253 119.791 118.700 -0.270 0.000 2.346 128 N HA 0.001 4.740 4.740 -0.002 0.000 0.225 128 N C -1.267 174.322 175.510 0.132 0.000 1.144 128 N CA -0.084 52.959 53.050 -0.011 0.000 0.837 128 N CB -0.449 38.114 38.487 0.126 0.000 1.069 128 N HN 0.606 nan 8.380 nan 0.000 0.487 129 Y N -3.308 116.970 120.300 -0.037 0.000 2.705 129 Y HA 0.623 5.172 4.550 -0.002 0.000 0.332 129 Y C -1.475 174.372 175.900 -0.087 0.000 1.221 129 Y CA -1.717 56.424 58.100 0.067 0.000 1.059 129 Y CB 0.486 39.022 38.460 0.127 0.000 1.298 129 Y HN -0.122 nan 8.280 nan 0.000 0.459 130 N N 0.613 119.530 118.700 0.361 0.000 2.399 130 N HA 0.582 5.321 4.740 -0.002 0.000 0.284 130 N C -1.302 174.451 175.510 0.405 0.000 1.025 130 N CA -0.384 52.785 53.050 0.199 0.000 0.885 130 N CB 1.923 40.572 38.487 0.270 0.000 1.339 130 N HN 1.035 nan 8.380 nan 0.000 0.487 131 A N 4.819 127.769 122.820 0.217 0.000 3.037 131 A HA 0.406 4.725 4.320 -0.002 0.000 0.272 131 A C 0.294 177.856 177.584 -0.037 0.000 1.723 131 A CA -0.330 51.702 52.037 -0.008 0.000 1.413 131 A CB -1.338 17.536 19.000 -0.210 0.000 1.112 131 A HN 0.697 nan 8.150 nan 0.000 0.606 132 I N -4.063 116.602 120.570 0.158 0.000 3.264 132 I HA 0.688 4.857 4.170 -0.002 0.000 0.315 132 I C -1.118 175.156 176.117 0.261 0.000 1.154 132 I CA -0.988 60.413 61.300 0.169 0.000 0.962 132 I CB 1.803 39.968 38.000 0.276 0.000 1.265 132 I HN 0.131 nan 8.210 nan 0.000 0.463 133 D N 0.539 121.085 120.400 0.243 0.000 2.737 133 D HA -0.088 4.551 4.640 -0.002 0.000 0.243 133 D C -2.392 174.030 176.300 0.203 0.000 1.109 133 D CA 0.420 54.561 54.000 0.234 0.000 0.702 133 D CB -1.346 39.601 40.800 0.245 0.000 1.068 133 D HN 0.557 nan 8.370 nan 0.000 0.432 134 P HA 0.281 nan 4.420 nan 0.000 0.272 134 P C -0.127 177.218 177.300 0.075 0.000 1.223 134 P CA 0.358 63.520 63.100 0.104 0.000 0.784 134 P CB 0.896 32.633 31.700 0.062 0.000 0.923 135 E N 1.954 122.153 120.200 -0.001 0.000 2.281 135 E HA 0.390 4.739 4.350 -0.002 0.000 0.266 135 E C -1.927 174.598 176.600 -0.127 0.000 0.893 135 E CA -0.844 55.550 56.400 -0.010 0.000 0.798 135 E CB 0.588 30.302 29.700 0.023 0.000 1.245 135 E HN 0.176 nan 8.360 nan 0.000 0.410 136 L N 3.960 125.101 121.223 -0.137 0.000 2.305 136 L HA 0.698 5.037 4.340 -0.002 0.000 0.281 136 L C -0.450 176.286 176.870 -0.223 0.000 1.085 136 L CA 0.474 55.162 54.840 -0.254 0.000 0.813 136 L CB 1.406 43.397 42.059 -0.114 0.000 1.157 136 L HN 0.691 nan 8.230 nan 0.000 0.436 137 T N 3.801 118.124 114.554 -0.384 0.000 2.838 137 T HA 0.698 5.047 4.350 -0.002 0.000 0.292 137 T C -1.379 172.908 174.700 -0.690 0.000 1.113 137 T CA -0.408 61.503 62.100 -0.315 0.000 1.008 137 T CB 0.649 69.481 68.868 -0.060 0.000 1.259 137 T HN 0.259 nan 8.240 nan 0.000 0.520 138 F N 2.020 122.015 119.950 0.075 0.000 2.540 138 F HA 0.437 4.964 4.527 -0.001 0.000 0.317 138 F C 0.337 176.189 175.800 0.086 0.000 1.104 138 F CA -0.991 57.050 58.000 0.067 0.000 0.913 138 F CB 1.618 40.628 39.000 0.016 0.000 1.170 138 F HN 0.624 nan 8.300 nan 0.000 0.450 139 D N 0.931 121.470 120.400 0.230 0.000 2.447 139 D HA 0.158 4.797 4.640 -0.002 0.000 0.265 139 D C 1.000 177.262 176.300 -0.064 0.000 1.250 139 D CA -0.660 53.396 54.000 0.092 0.000 1.046 139 D CB 0.514 41.322 40.800 0.013 0.000 1.095 139 D HN 0.636 nan 8.370 nan 0.000 0.555 140 K N -1.050 119.130 120.400 -0.367 0.000 2.281 140 K HA -0.145 4.174 4.320 -0.002 0.000 0.203 140 K C 0.070 176.573 176.600 -0.162 0.000 1.046 140 K CA 1.262 57.210 56.287 -0.566 0.000 0.938 140 K CB -0.217 31.815 32.500 -0.779 0.000 0.737 140 K HN 0.228 nan 8.250 nan 0.000 0.458 141 D N 0.493 120.867 120.400 -0.043 0.000 2.325 141 D HA 0.088 4.727 4.640 -0.002 0.000 0.225 141 D C 0.793 177.144 176.300 0.085 0.000 1.096 141 D CA 0.729 54.746 54.000 0.028 0.000 0.844 141 D CB 0.644 41.474 40.800 0.050 0.000 0.925 141 D HN 0.520 nan 8.370 nan 0.000 0.513 142 G N 1.241 110.108 108.800 0.111 0.000 2.155 142 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.257 142 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.257 142 G C 0.226 175.296 174.900 0.284 0.000 0.983 142 G CA -0.209 44.993 45.100 0.169 0.000 0.676 142 G HN 0.236 nan 8.290 nan 0.000 0.528 143 N N 1.339 120.204 118.700 0.274 0.000 2.473 143 N HA 0.509 5.248 4.740 -0.002 0.000 0.291 143 N C -2.447 173.196 175.510 0.222 0.000 1.083 143 N CA -1.483 51.713 53.050 0.243 0.000 0.951 143 N CB 1.863 40.447 38.487 0.162 0.000 1.164 143 N HN 0.159 nan 8.380 nan 0.000 0.480 144 P HA 0.277 nan 4.420 nan 0.000 0.279 144 P C -0.990 176.178 177.300 -0.220 0.000 1.239 144 P CA -0.149 62.756 63.100 -0.325 0.000 0.789 144 P CB 0.624 32.053 31.700 -0.451 0.000 0.933 145 W N 1.867 122.925 121.300 -0.404 0.000 3.083 145 W HA 0.557 5.216 4.660 -0.002 0.000 0.333 145 W C -1.040 175.291 176.519 -0.313 0.000 1.217 145 W CA -0.525 56.654 57.345 -0.277 0.000 1.170 145 W CB 1.500 30.826 29.460 -0.224 0.000 1.437 145 W HN 0.119 nan 8.180 nan 0.000 0.557 146 L N 2.507 123.743 121.223 0.021 0.000 2.376 146 L HA 0.888 5.227 4.340 -0.002 0.000 0.275 146 L C -0.428 176.477 176.870 0.057 0.000 0.987 146 L CA -0.530 54.263 54.840 -0.080 0.000 0.828 146 L CB 1.137 43.093 42.059 -0.173 0.000 1.249 146 L HN 0.498 nan 8.230 nan 0.000 0.409 147 A N 4.361 127.191 122.820 0.017 0.000 2.306 147 A HA 0.920 5.239 4.320 -0.002 0.000 0.330 147 A C -1.030 176.623 177.584 0.114 0.000 1.146 147 A CA -0.322 51.712 52.037 -0.004 0.000 0.827 147 A CB 0.743 19.705 19.000 -0.062 0.000 1.178 147 A HN 0.858 nan 8.150 nan 0.000 0.490 148 F N -1.555 118.372 119.950 -0.039 0.000 2.817 148 F HA 0.815 5.341 4.527 -0.002 0.000 0.317 148 F C -0.111 175.709 175.800 0.032 0.000 1.168 148 F CA -0.261 57.737 58.000 -0.004 0.000 0.911 148 F CB 0.810 39.798 39.000 -0.019 0.000 1.337 148 F HN 1.743 nan 8.300 nan 0.000 0.464 149 G N 0.217 109.199 108.800 0.303 0.000 2.326 149 G HA2 0.526 4.485 3.960 -0.002 0.000 0.413 149 G HA3 0.526 4.485 3.960 -0.002 0.000 0.413 149 G C -1.688 173.395 174.900 0.304 0.000 1.444 149 G CA -0.335 44.930 45.100 0.276 0.000 1.002 149 G HN 1.802 nan 8.290 nan 0.000 0.649 150 S N -0.090 115.844 115.700 0.390 0.000 2.584 150 S HA 0.688 5.157 4.470 -0.002 0.000 0.282 150 S C -0.260 174.739 174.600 0.666 0.000 1.138 150 S CA 0.372 58.853 58.200 0.468 0.000 0.987 150 S CB -0.195 63.327 63.200 0.537 0.000 1.137 150 S HN 2.063 nan 8.310 nan 0.000 0.457 151 F N 2.461 122.579 119.950 0.280 0.000 2.183 151 F HA -0.241 4.285 4.527 -0.002 0.000 0.318 151 F C 1.206 177.238 175.800 0.388 0.000 0.129 151 F CA 1.619 59.724 58.000 0.177 0.000 0.912 151 F CB -0.895 38.056 39.000 -0.082 0.000 4.134 151 F HN 0.889 nan 8.300 nan 0.000 0.137 152 W N -1.693 119.788 121.300 0.302 0.000 1.922 152 W HA -0.379 4.280 4.660 -0.002 0.000 0.275 152 W C 1.797 178.385 176.519 0.115 0.000 1.129 152 W CA 1.674 59.127 57.345 0.181 0.000 1.077 152 W CB -2.071 27.491 29.460 0.171 0.000 0.883 152 W HN 0.979 nan 8.180 nan 0.000 0.546 153 S N 2.076 118.004 115.700 0.380 0.000 2.631 153 S HA 0.448 4.917 4.470 -0.002 0.000 0.217 153 S C 0.836 175.526 174.600 0.149 0.000 0.958 153 S CA 1.758 60.084 58.200 0.210 0.000 0.920 153 S CB 0.342 63.659 63.200 0.195 0.000 0.776 153 S HN 1.849 nan 8.310 nan 0.000 0.517 154 G N 1.617 110.525 108.800 0.180 0.000 2.475 154 G HA2 -0.137 3.822 3.960 -0.002 0.000 0.223 154 G HA3 -0.137 3.822 3.960 -0.002 0.000 0.223 154 G C -0.690 174.233 174.900 0.038 0.000 1.201 154 G CA -0.361 44.793 45.100 0.090 0.000 0.962 154 G HN 0.388 nan 8.290 nan 0.000 0.586 155 I N 2.083 122.632 120.570 -0.036 0.000 2.342 155 I HA 0.471 4.640 4.170 -0.002 0.000 0.291 155 I C 0.338 176.308 176.117 -0.246 0.000 1.010 155 I CA -0.490 60.725 61.300 -0.140 0.000 1.308 155 I CB 1.152 39.093 38.000 -0.098 0.000 1.400 155 I HN 0.368 nan 8.210 nan 0.000 0.488 156 K N 5.499 125.579 120.400 -0.533 0.000 2.295 156 K HA 0.742 5.061 4.320 -0.002 0.000 0.239 156 K C -1.077 175.219 176.600 -0.507 0.000 0.991 156 K CA -1.013 54.903 56.287 -0.618 0.000 0.845 156 K CB 2.650 34.505 32.500 -1.075 0.000 1.197 156 K HN 0.410 nan 8.250 nan 0.000 0.441 157 L N -0.389 120.710 121.223 -0.206 0.000 2.493 157 L HA 0.486 4.825 4.340 -0.002 0.000 0.265 157 L C -1.077 175.940 176.870 0.244 0.000 0.954 157 L CA 0.014 54.878 54.840 0.040 0.000 0.844 157 L CB 2.364 44.468 42.059 0.075 0.000 1.302 157 L HN 0.674 nan 8.230 nan 0.000 0.405 158 T N 3.079 117.786 114.554 0.255 0.000 2.900 158 T HA 0.435 4.784 4.350 -0.002 0.000 0.295 158 T C -0.852 173.848 174.700 0.002 0.000 1.044 158 T CA -0.633 61.576 62.100 0.182 0.000 0.995 158 T CB 1.318 70.225 68.868 0.066 0.000 1.072 158 T HN 0.784 nan 8.240 nan 0.000 0.473 159 K N 2.973 123.076 120.400 -0.495 0.000 2.219 159 K HA 0.529 4.848 4.320 -0.002 0.000 0.258 159 K C -0.770 175.497 176.600 -0.554 0.000 1.008 159 K CA -0.349 55.235 56.287 -1.172 0.000 0.928 159 K CB 0.373 32.019 32.500 -1.424 0.000 0.983 159 K HN 0.510 nan 8.250 nan 0.000 0.484 160 L N 1.849 122.755 121.223 -0.527 0.000 2.342 160 L HA 0.253 4.592 4.340 -0.002 0.000 0.271 160 L C -0.188 176.527 176.870 -0.258 0.000 1.008 160 L CA -1.034 53.624 54.840 -0.303 0.000 0.818 160 L CB 1.709 43.622 42.059 -0.244 0.000 1.296 160 L HN 0.740 nan 8.230 nan 0.000 0.427 161 D N 2.336 122.632 120.400 -0.174 0.000 2.383 161 D HA 0.002 4.641 4.640 -0.002 0.000 0.252 161 D C 0.744 176.989 176.300 -0.092 0.000 1.166 161 D CA -0.123 53.803 54.000 -0.124 0.000 0.879 161 D CB 1.392 42.135 40.800 -0.094 0.000 1.164 161 D HN 0.587 nan 8.370 nan 0.000 0.462 162 K N 1.516 121.890 120.400 -0.044 0.000 2.288 162 K HA -0.103 4.216 4.320 -0.002 0.000 0.201 162 K C 1.412 178.028 176.600 0.028 0.000 1.048 162 K CA 0.799 57.113 56.287 0.045 0.000 0.956 162 K CB -0.030 32.549 32.500 0.131 0.000 0.746 162 K HN 0.269 nan 8.250 nan 0.000 0.461 163 S N 0.688 116.384 115.700 -0.007 0.000 2.486 163 S HA -0.049 4.420 4.470 -0.002 0.000 0.220 163 S C 1.852 176.447 174.600 -0.008 0.000 1.011 163 S CA 0.747 58.947 58.200 -0.000 0.000 0.921 163 S CB -0.039 63.164 63.200 0.004 0.000 0.785 163 S HN 0.515 nan 8.310 nan 0.000 0.517 164 T N -2.406 112.122 114.554 -0.042 0.000 2.959 164 T HA 0.330 4.679 4.350 -0.002 0.000 0.254 164 T C 0.783 175.426 174.700 -0.096 0.000 1.003 164 T CA 0.199 62.278 62.100 -0.035 0.000 0.950 164 T CB -0.083 68.767 68.868 -0.029 0.000 1.090 164 T HN 0.164 nan 8.240 nan 0.000 0.503 165 M N 0.403 119.904 119.600 -0.165 0.000 2.751 165 M HA -0.110 4.369 4.480 -0.002 0.000 0.199 165 M C -0.792 175.486 176.300 -0.037 0.000 0.550 165 M CA 0.824 56.008 55.300 -0.193 0.000 0.640 165 M CB -2.065 30.233 32.600 -0.502 0.000 2.351 165 M HN 0.374 nan 8.290 nan 0.000 0.613 166 K N -0.519 119.847 120.400 -0.056 0.000 2.238 166 K HA 0.752 5.071 4.320 -0.002 0.000 0.239 166 K C -2.330 174.218 176.600 -0.086 0.000 0.987 166 K CA -1.936 54.325 56.287 -0.045 0.000 0.857 166 K CB 0.721 33.184 32.500 -0.060 0.000 1.154 166 K HN -0.131 nan 8.250 nan 0.000 0.439 167 P HA 0.081 nan 4.420 nan 0.000 0.269 167 P C -0.456 176.773 177.300 -0.119 0.000 1.209 167 P CA 0.166 63.200 63.100 -0.110 0.000 0.776 167 P CB 0.594 32.242 31.700 -0.085 0.000 0.876 168 T N 0.983 115.445 114.554 -0.153 0.000 2.916 168 T HA 0.629 4.978 4.350 -0.002 0.000 0.305 168 T C -0.082 174.528 174.700 -0.150 0.000 1.119 168 T CA 0.501 62.515 62.100 -0.144 0.000 1.008 168 T CB 0.668 69.441 68.868 -0.159 0.000 1.129 168 T HN 0.723 nan 8.240 nan 0.000 0.480 169 G N 2.690 111.422 108.800 -0.112 0.000 2.593 169 G HA2 -0.140 3.819 3.960 -0.002 0.000 0.237 169 G HA3 -0.140 3.819 3.960 -0.002 0.000 0.237 169 G C -0.155 174.679 174.900 -0.110 0.000 1.312 169 G CA -0.162 44.880 45.100 -0.096 0.000 0.896 169 G HN 1.195 nan 8.290 nan 0.000 0.574 170 S N -0.595 115.012 115.700 -0.154 0.000 2.617 170 S HA 0.545 5.014 4.470 -0.002 0.000 0.269 170 S C 0.146 174.540 174.600 -0.344 0.000 1.292 170 S CA -0.304 57.716 58.200 -0.300 0.000 1.010 170 S CB 1.627 64.520 63.200 -0.511 0.000 0.944 170 S HN 1.035 nan 8.310 nan 0.000 0.536 171 L N 2.960 124.004 121.223 -0.300 0.000 2.265 171 L HA 0.434 4.772 4.340 -0.002 0.000 0.288 171 L C -1.464 175.233 176.870 -0.288 0.000 1.058 171 L CA -0.074 54.645 54.840 -0.202 0.000 0.809 171 L CB -0.276 41.701 42.059 -0.137 0.000 1.179 171 L HN 0.546 nan 8.230 nan 0.000 0.429 172 Y N 2.213 122.491 120.300 -0.036 0.000 2.419 172 Y HA 0.528 5.077 4.550 -0.002 0.000 0.328 172 Y C 0.644 176.495 175.900 -0.082 0.000 1.162 172 Y CA -0.494 57.591 58.100 -0.026 0.000 1.174 172 Y CB 1.706 40.179 38.460 0.022 0.000 1.228 172 Y HN 0.492 nan 8.280 nan 0.000 0.473 173 S N 3.090 118.853 115.700 0.106 0.000 2.442 173 S HA 0.379 4.848 4.470 -0.002 0.000 0.297 173 S C 0.663 175.301 174.600 0.063 0.000 1.131 173 S CA -0.670 57.550 58.200 0.033 0.000 1.092 173 S CB 0.266 63.486 63.200 0.034 0.000 0.998 173 S HN 0.713 nan 8.310 nan 0.000 0.478 174 I N -0.627 119.956 120.570 0.021 0.000 4.526 174 I HA 0.702 4.871 4.170 -0.002 0.000 0.330 174 I C 0.271 176.413 176.117 0.043 0.000 1.323 174 I CA -0.428 60.911 61.300 0.064 0.000 1.218 174 I CB 0.355 38.372 38.000 0.029 0.000 1.233 174 I HN 0.511 nan 8.210 nan 0.000 0.430 175 A N 1.286 124.109 122.820 0.005 0.000 2.566 175 A HA 0.914 5.233 4.320 -0.002 0.000 0.297 175 A C -1.124 176.474 177.584 0.022 0.000 1.059 175 A CA 0.061 52.114 52.037 0.028 0.000 0.691 175 A CB 1.497 20.509 19.000 0.020 0.000 1.282 175 A HN 0.543 nan 8.150 nan 0.000 0.401 176 A N 1.188 124.024 122.820 0.026 0.000 2.609 176 A HA 0.868 5.187 4.320 -0.002 0.000 0.291 176 A C -0.850 176.704 177.584 -0.051 0.000 1.096 176 A CA -0.708 51.326 52.037 -0.004 0.000 0.684 176 A CB 1.308 20.317 19.000 0.014 0.000 1.282 176 A HN 0.790 nan 8.150 nan 0.000 0.412 177 R N 1.421 121.854 120.500 -0.111 0.000 2.651 177 R HA 0.269 4.608 4.340 -0.002 0.000 0.282 177 R C -2.181 174.044 176.300 -0.126 0.000 1.565 177 R CA -1.538 54.456 56.100 -0.177 0.000 1.661 177 R CB 1.280 31.378 30.300 -0.337 0.000 1.189 177 R HN 0.503 nan 8.270 nan 0.000 0.621 178 P HA -0.135 nan 4.420 nan 0.000 0.220 178 P C 0.055 177.325 177.300 -0.050 0.000 1.148 178 P CA 1.303 64.378 63.100 -0.040 0.000 0.803 178 P CB 0.293 31.983 31.700 -0.016 0.000 0.782 179 N N -1.061 117.598 118.700 -0.068 0.000 2.203 179 N HA 0.088 4.827 4.740 -0.002 0.000 0.207 179 N C 0.408 175.866 175.510 -0.086 0.000 1.130 179 N CA -0.103 52.909 53.050 -0.063 0.000 0.861 179 N CB 0.055 38.513 38.487 -0.049 0.000 1.005 179 N HN 0.028 nan 8.380 nan 0.000 0.507 180 N N 0.136 118.762 118.700 -0.123 0.000 2.571 180 N HA 0.131 4.870 4.740 -0.002 0.000 0.298 180 N C 0.191 175.612 175.510 -0.148 0.000 1.671 180 N CA 0.095 53.058 53.050 -0.145 0.000 0.900 180 N CB 1.314 39.672 38.487 -0.215 0.000 1.365 180 N HN 0.202 nan 8.380 nan 0.000 0.493 181 G N 0.683 109.423 108.800 -0.101 0.000 2.168 181 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.257 181 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.257 181 G C 0.884 175.724 174.900 -0.099 0.000 0.997 181 G CA 0.568 45.628 45.100 -0.066 0.000 0.708 181 G HN 0.746 nan 8.290 nan 0.000 0.520 182 G N -1.244 107.449 108.800 -0.179 0.000 2.198 182 G HA2 0.135 4.094 3.960 -0.002 0.000 0.260 182 G HA3 0.135 4.094 3.960 -0.002 0.000 0.260 182 G C 0.725 175.235 174.900 -0.650 0.000 1.025 182 G CA 1.164 46.113 45.100 -0.252 0.000 0.769 182 G HN 2.292 nan 8.290 nan 0.000 0.507 183 A N 0.215 122.612 122.820 -0.706 0.000 3.037 183 A HA 0.656 4.975 4.320 -0.002 0.000 0.272 183 A C 0.616 177.815 177.584 -0.642 0.000 1.723 183 A CA 0.627 52.019 52.037 -1.075 0.000 1.413 183 A CB -0.561 18.161 19.000 -0.463 0.000 1.112 183 A HN 1.809 nan 8.150 nan 0.000 0.606 184 L N -1.295 119.583 121.223 -0.575 0.000 2.469 184 L HA 0.986 5.325 4.340 -0.002 0.000 0.256 184 L C -0.918 175.928 176.870 -0.040 0.000 1.006 184 L CA -0.994 53.766 54.840 -0.133 0.000 0.832 184 L CB 2.173 44.251 42.059 0.030 0.000 1.421 184 L HN 0.547 nan 8.230 nan 0.000 0.410 185 E N 1.570 121.830 120.200 0.100 0.000 2.439 185 E HA 0.665 5.014 4.350 -0.002 0.000 0.279 185 E C -0.579 176.103 176.600 0.137 0.000 1.077 185 E CA -0.808 55.688 56.400 0.161 0.000 0.849 185 E CB 1.656 31.503 29.700 0.245 0.000 1.408 185 E HN 1.978 nan 8.360 nan 0.000 0.457 186 A N 0.121 123.031 122.820 0.150 0.000 2.546 186 A HA -0.075 4.244 4.320 -0.002 0.000 0.295 186 A C -2.284 175.343 177.584 0.073 0.000 1.455 186 A CA 0.421 52.529 52.037 0.118 0.000 0.730 186 A CB -1.924 17.140 19.000 0.106 0.000 1.111 186 A HN 0.498 nan 8.150 nan 0.000 0.411 187 P HA 0.428 nan 4.420 nan 0.000 0.272 187 P C 0.015 177.332 177.300 0.029 0.000 1.223 187 P CA 0.422 63.532 63.100 0.018 0.000 0.784 187 P CB 1.452 33.141 31.700 -0.019 0.000 0.923 188 T N 2.190 116.758 114.554 0.023 0.000 2.916 188 T HA 0.614 4.963 4.350 -0.002 0.000 0.298 188 T C -1.459 173.276 174.700 0.059 0.000 1.031 188 T CA -0.678 61.453 62.100 0.051 0.000 0.993 188 T CB 0.510 69.419 68.868 0.068 0.000 1.045 188 T HN 0.333 nan 8.240 nan 0.000 0.454 189 L N 3.501 124.772 121.223 0.080 0.000 2.464 189 L HA 0.790 5.129 4.340 -0.002 0.000 0.266 189 L C -0.889 176.079 176.870 0.164 0.000 0.965 189 L CA -0.298 54.602 54.840 0.101 0.000 0.833 189 L CB 2.298 44.366 42.059 0.015 0.000 1.296 189 L HN 0.774 nan 8.230 nan 0.000 0.405 190 T N 1.981 116.668 114.554 0.222 0.000 2.868 190 T HA 0.417 4.766 4.350 -0.002 0.000 0.306 190 T C -1.938 172.876 174.700 0.190 0.000 1.224 190 T CA -0.284 61.929 62.100 0.188 0.000 1.012 190 T CB 1.303 70.239 68.868 0.113 0.000 1.221 190 T HN 0.411 nan 8.240 nan 0.000 0.499 191 Y N 3.463 123.735 120.300 -0.047 0.000 2.342 191 Y HA 0.650 5.199 4.550 -0.002 0.000 0.338 191 Y C -0.585 175.141 175.900 -0.289 0.000 0.965 191 Y CA -0.512 57.431 58.100 -0.262 0.000 1.159 191 Y CB 0.878 39.109 38.460 -0.382 0.000 1.157 191 Y HN 0.437 nan 8.280 nan 0.000 0.486 192 Q N 5.103 124.440 119.800 -0.773 0.000 2.289 192 Q HA 0.271 4.610 4.340 -0.002 0.000 0.270 192 Q C -0.699 174.936 176.000 -0.609 0.000 1.038 192 Q CA -0.748 54.616 55.803 -0.732 0.000 0.812 192 Q CB 1.859 29.927 28.738 -1.117 0.000 1.300 192 Q HN 0.916 nan 8.270 nan 0.000 0.427 193 N N 1.156 119.553 118.700 -0.504 0.000 2.727 193 N HA -0.242 4.497 4.740 -0.002 0.000 0.249 193 N C 0.688 175.979 175.510 -0.365 0.000 1.048 193 N CA 1.453 54.317 53.050 -0.310 0.000 0.714 193 N CB -1.139 37.270 38.487 -0.131 0.000 0.959 193 N HN 1.118 nan 8.380 nan 0.000 0.544 194 G N -2.239 106.165 108.800 -0.660 0.000 2.179 194 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.260 194 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.260 194 G C -0.310 174.157 174.900 -0.721 0.000 0.977 194 G CA 0.651 45.409 45.100 -0.570 0.000 0.641 194 G HN 0.500 nan 8.290 nan 0.000 0.533 195 Y N -0.935 118.935 120.300 -0.717 0.000 2.499 195 Y HA 0.660 5.209 4.550 -0.002 0.000 0.347 195 Y C 0.129 175.583 175.900 -0.743 0.000 0.987 195 Y CA -1.419 56.278 58.100 -0.671 0.000 1.044 195 Y CB 1.243 39.167 38.460 -0.892 0.000 1.245 195 Y HN 0.111 nan 8.280 nan 0.000 0.461 196 Y N 1.756 121.993 120.300 -0.106 0.000 2.335 196 Y HA 0.301 4.850 4.550 -0.002 0.000 0.331 196 Y C -0.883 174.943 175.900 -0.122 0.000 1.094 196 Y CA -0.395 57.709 58.100 0.007 0.000 1.253 196 Y CB 0.323 38.819 38.460 0.060 0.000 1.203 196 Y HN 0.408 nan 8.280 nan 0.000 0.508 197 Y N 3.428 123.922 120.300 0.323 0.000 2.364 197 Y HA 0.477 5.026 4.550 -0.002 0.000 0.340 197 Y C -0.759 175.276 175.900 0.225 0.000 0.975 197 Y CA -1.073 57.209 58.100 0.302 0.000 1.089 197 Y CB 1.546 40.138 38.460 0.220 0.000 1.192 197 Y HN 0.432 nan 8.280 nan 0.000 0.454 198 L N 5.008 126.369 121.223 0.230 0.000 2.305 198 L HA 0.633 4.972 4.340 -0.002 0.000 0.284 198 L C -1.178 175.745 176.870 0.088 0.000 1.013 198 L CA -0.732 54.056 54.840 -0.086 0.000 0.819 198 L CB 0.902 42.555 42.059 -0.676 0.000 1.227 198 L HN 0.628 nan 8.230 nan 0.000 0.417 199 M N 6.043 125.690 119.600 0.079 0.000 2.404 199 M HA 0.694 5.173 4.480 -0.002 0.000 0.338 199 M C -0.679 175.621 176.300 0.000 0.000 1.150 199 M CA -0.975 54.364 55.300 0.066 0.000 1.016 199 M CB 2.034 34.670 32.600 0.061 0.000 1.672 199 M HN 0.491 nan 8.290 nan 0.000 0.448 200 V N -0.803 119.091 119.914 -0.032 0.000 3.040 200 V HA 0.676 4.795 4.120 -0.002 0.000 0.312 200 V C -0.420 175.654 176.094 -0.033 0.000 1.115 200 V CA -0.745 61.550 62.300 -0.007 0.000 0.998 200 V CB 1.985 33.837 31.823 0.049 0.000 1.042 200 V HN 0.798 nan 8.190 nan 0.000 0.433 201 S N 3.333 119.060 115.700 0.046 0.000 2.465 201 S HA 0.650 5.119 4.470 -0.002 0.000 0.279 201 S C -0.596 174.152 174.600 0.247 0.000 1.201 201 S CA -0.199 58.053 58.200 0.087 0.000 1.053 201 S CB 0.114 63.381 63.200 0.112 0.000 0.953 201 S HN 0.515 nan 8.310 nan 0.000 0.488 202 F N 2.853 122.827 119.950 0.040 0.000 2.427 202 F HA 0.382 4.908 4.527 -0.002 0.000 0.352 202 F C 0.860 176.731 175.800 0.118 0.000 1.100 202 F CA -1.330 56.694 58.000 0.040 0.000 1.191 202 F CB 0.658 39.689 39.000 0.053 0.000 1.128 202 F HN 0.412 nan 8.300 nan 0.000 0.533 203 D N 1.698 122.234 120.400 0.228 0.000 2.392 203 D HA 0.286 4.925 4.640 -0.002 0.000 0.246 203 D C -0.516 175.856 176.300 0.121 0.000 1.013 203 D CA -0.708 53.424 54.000 0.219 0.000 0.993 203 D CB 1.171 42.121 40.800 0.250 0.000 1.219 203 D HN 0.226 nan 8.370 nan 0.000 0.538 204 K N 0.158 120.590 120.400 0.054 0.000 2.379 204 K HA 0.112 4.431 4.320 -0.002 0.000 0.284 204 K C 1.085 177.709 176.600 0.040 0.000 1.044 204 K CA -0.201 56.027 56.287 -0.097 0.000 0.974 204 K CB 0.414 32.791 32.500 -0.205 0.000 0.962 204 K HN 0.523 nan 8.250 nan 0.000 0.474 205 C N 0.334 119.633 119.300 -0.002 0.000 2.512 205 C HA 0.141 4.600 4.460 -0.002 0.000 0.276 205 C C 1.191 176.200 174.990 0.031 0.000 1.368 205 C CA -0.243 58.823 59.018 0.080 0.000 1.755 205 C CB -0.638 27.098 27.740 -0.007 0.000 2.008 205 C HN 0.752 nan 8.230 nan 0.000 0.511 206 C N 1.678 120.956 119.300 -0.036 0.000 3.512 206 C HA 0.262 4.721 4.460 -0.002 0.000 0.276 206 C C 1.308 176.257 174.990 -0.067 0.000 1.592 206 C CA 0.258 59.245 59.018 -0.052 0.000 1.803 206 C CB -0.686 27.020 27.740 -0.057 0.000 2.996 206 C HN 0.767 nan 8.230 nan 0.000 0.590 207 D N 0.096 120.449 120.400 -0.078 0.000 2.369 207 D HA 0.212 4.851 4.640 -0.002 0.000 0.211 207 D C 1.542 177.792 176.300 -0.083 0.000 1.077 207 D CA 0.752 54.701 54.000 -0.085 0.000 0.842 207 D CB -0.235 40.502 40.800 -0.105 0.000 0.947 207 D HN 0.402 nan 8.370 nan 0.000 0.509 208 G N -0.245 108.504 108.800 -0.084 0.000 2.162 208 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.260 208 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.260 208 G C 0.833 175.669 174.900 -0.107 0.000 0.976 208 G CA 0.585 45.630 45.100 -0.092 0.000 0.655 208 G HN 0.391 nan 8.290 nan 0.000 0.533 209 V N -0.523 119.326 119.914 -0.109 0.000 3.137 209 V HA 0.200 4.319 4.120 -0.002 0.000 0.236 209 V C 1.330 177.361 176.094 -0.104 0.000 1.260 209 V CA 1.250 63.476 62.300 -0.123 0.000 1.244 209 V CB -0.239 31.504 31.823 -0.133 0.000 1.016 209 V HN 0.645 nan 8.190 nan 0.000 0.477 210 N N 0.477 119.142 118.700 -0.057 0.000 2.754 210 N HA -0.163 4.576 4.740 -0.002 0.000 0.248 210 N C 0.286 175.861 175.510 0.107 0.000 1.093 210 N CA 0.588 53.664 53.050 0.044 0.000 0.699 210 N CB -1.072 37.384 38.487 -0.052 0.000 1.016 210 N HN 0.416 nan 8.380 nan 0.000 0.552 211 S N -0.024 115.705 115.700 0.049 0.000 2.608 211 S HA 0.324 4.793 4.470 -0.002 0.000 0.261 211 S C 1.029 175.774 174.600 0.243 0.000 1.314 211 S CA 0.006 58.279 58.200 0.121 0.000 0.992 211 S CB 0.517 63.687 63.200 -0.050 0.000 0.935 211 S HN 0.340 nan 8.310 nan 0.000 0.564 212 T N 1.114 115.901 114.554 0.390 0.000 2.855 212 T HA 0.206 4.555 4.350 -0.002 0.000 0.314 212 T C 0.077 175.034 174.700 0.427 0.000 1.077 212 T CA 0.071 62.418 62.100 0.412 0.000 1.095 212 T CB 0.527 69.682 68.868 0.478 0.000 0.987 212 T HN 0.750 nan 8.240 nan 0.000 0.546 213 Y N 0.864 121.284 120.300 0.200 0.000 2.844 213 Y HA 0.400 4.949 4.550 -0.002 0.000 0.256 213 Y C 0.146 176.124 175.900 0.129 0.000 1.134 213 Y CA -0.005 58.188 58.100 0.156 0.000 1.209 213 Y CB 0.780 39.320 38.460 0.134 0.000 1.418 213 Y HN 0.693 nan 8.280 nan 0.000 0.459 214 K N 0.536 121.008 120.400 0.119 0.000 2.536 214 K HA 0.528 4.847 4.320 -0.002 0.000 0.269 214 K C -1.670 174.884 176.600 -0.077 0.000 0.965 214 K CA -0.809 55.441 56.287 -0.061 0.000 0.860 214 K CB 2.908 35.331 32.500 -0.130 0.000 1.423 214 K HN -0.106 nan 8.250 nan 0.000 0.438 215 I N 1.819 122.305 120.570 -0.140 0.000 2.336 215 I HA 0.441 4.610 4.170 -0.002 0.000 0.292 215 I C -0.412 175.539 176.117 -0.277 0.000 0.991 215 I CA -0.462 60.737 61.300 -0.169 0.000 1.227 215 I CB 1.636 39.573 38.000 -0.104 0.000 1.366 215 I HN 0.636 nan 8.210 nan 0.000 0.466 216 A N 6.514 129.094 122.820 -0.401 0.000 2.413 216 A HA 0.889 5.207 4.320 -0.002 0.000 0.307 216 A C -1.366 176.086 177.584 -0.221 0.000 1.087 216 A CA -0.427 51.285 52.037 -0.542 0.000 0.750 216 A CB 1.397 19.674 19.000 -1.206 0.000 1.296 216 A HN 0.687 nan 8.150 nan 0.000 0.423 217 Y N -1.085 119.111 120.300 -0.173 0.000 2.615 217 Y HA 0.886 5.435 4.550 -0.001 0.000 0.341 217 Y C -0.005 175.971 175.900 0.126 0.000 1.089 217 Y CA -0.813 57.290 58.100 0.005 0.000 1.049 217 Y CB 1.021 39.524 38.460 0.073 0.000 1.296 217 Y HN 1.194 nan 8.280 nan 0.000 0.470 218 G N 0.867 109.978 108.800 0.519 0.000 2.649 218 G HA2 0.689 4.648 3.960 -0.002 0.000 0.290 218 G HA3 0.689 4.648 3.960 -0.002 0.000 0.290 218 G C -2.087 173.196 174.900 0.637 0.000 1.426 218 G CA -1.455 43.991 45.100 0.577 0.000 0.794 218 G HN 1.041 nan 8.290 nan 0.000 0.483 219 R N -1.546 119.216 120.500 0.436 0.000 2.808 219 R HA 0.860 5.199 4.340 -0.002 0.000 0.272 219 R C -1.478 174.749 176.300 -0.121 0.000 0.995 219 R CA -0.800 55.281 56.100 -0.033 0.000 0.917 219 R CB 1.958 31.767 30.300 -0.819 0.000 1.217 219 R HN 0.804 nan 8.270 nan 0.000 0.471 220 S N -0.244 115.316 115.700 -0.234 0.000 2.533 220 S HA 0.279 4.748 4.470 -0.002 0.000 0.271 220 S C -0.145 174.428 174.600 -0.044 0.000 1.143 220 S CA -0.823 57.202 58.200 -0.293 0.000 0.891 220 S CB 1.866 64.501 63.200 -0.942 0.000 1.105 220 S HN 0.689 nan 8.310 nan 0.000 0.468 221 K N 1.372 121.742 120.400 -0.049 0.000 2.217 221 K HA 0.051 4.370 4.320 -0.002 0.000 0.202 221 K C 0.984 177.610 176.600 0.042 0.000 1.051 221 K CA 0.827 57.058 56.287 -0.094 0.000 0.952 221 K CB -0.332 32.069 32.500 -0.166 0.000 0.736 221 K HN 0.732 nan 8.250 nan 0.000 0.453 222 S N -0.513 115.129 115.700 -0.098 0.000 2.578 222 S HA 0.330 4.799 4.470 -0.002 0.000 0.301 222 S C 1.009 175.247 174.600 -0.602 0.000 1.091 222 S CA -0.864 57.194 58.200 -0.236 0.000 1.032 222 S CB 1.763 64.812 63.200 -0.251 0.000 1.064 222 S HN 0.108 nan 8.310 nan 0.000 0.508 223 I N 1.725 121.625 120.570 -1.117 0.000 2.493 223 I HA -0.136 4.033 4.170 -0.002 0.000 0.254 223 I C 2.035 177.696 176.117 -0.761 0.000 1.160 223 I CA 1.613 62.069 61.300 -1.407 0.000 1.445 223 I CB -0.221 36.608 38.000 -1.952 0.000 1.086 223 I HN 0.977 nan 8.210 nan 0.000 0.433 224 T N -1.691 112.453 114.554 -0.683 0.000 3.129 224 T HA 0.446 4.795 4.350 -0.002 0.000 0.251 224 T C 0.897 175.446 174.700 -0.252 0.000 1.117 224 T CA 0.229 62.034 62.100 -0.491 0.000 1.034 224 T CB -0.162 68.279 68.868 -0.712 0.000 0.968 224 T HN 0.607 nan 8.240 nan 0.000 0.526 225 G N 2.317 110.892 108.800 -0.376 0.000 2.660 225 G HA2 0.009 3.968 3.960 -0.002 0.000 0.247 225 G HA3 0.009 3.968 3.960 -0.002 0.000 0.247 225 G C -2.932 171.834 174.900 -0.223 0.000 1.328 225 G CA -0.695 44.184 45.100 -0.367 0.000 0.884 225 G HN 0.442 nan 8.290 nan 0.000 0.531 226 P HA 0.459 nan 4.420 nan 0.000 0.279 226 P C -1.028 176.189 177.300 -0.138 0.000 1.239 226 P CA -0.178 62.883 63.100 -0.066 0.000 0.789 226 P CB 0.476 32.177 31.700 0.003 0.000 0.933 227 Y N 1.796 122.109 120.300 0.020 0.000 2.393 227 Y HA 0.233 4.782 4.550 -0.002 0.000 0.338 227 Y C 0.841 176.792 175.900 0.085 0.000 1.029 227 Y CA 0.103 58.235 58.100 0.053 0.000 1.239 227 Y CB 0.349 38.846 38.460 0.061 0.000 1.170 227 Y HN 0.093 nan 8.280 nan 0.000 0.515 228 L N 4.468 125.819 121.223 0.214 0.000 2.329 228 L HA 0.373 4.712 4.340 -0.002 0.000 0.279 228 L C -0.172 176.875 176.870 0.295 0.000 1.014 228 L CA -1.221 53.739 54.840 0.201 0.000 0.814 228 L CB 1.432 43.587 42.059 0.161 0.000 1.257 228 L HN 0.629 nan 8.230 nan 0.000 0.424 229 D N 1.521 122.008 120.400 0.145 0.000 2.447 229 D HA 0.098 4.737 4.640 -0.002 0.000 0.265 229 D C 0.639 176.828 176.300 -0.185 0.000 1.250 229 D CA -0.438 53.544 54.000 -0.030 0.000 1.046 229 D CB 0.807 41.511 40.800 -0.159 0.000 1.095 229 D HN 0.317 nan 8.370 nan 0.000 0.555 230 K N -0.871 119.143 120.400 -0.643 0.000 2.209 230 K HA -0.110 4.209 4.320 -0.002 0.000 0.204 230 K C 1.829 178.287 176.600 -0.237 0.000 1.048 230 K CA 1.421 57.292 56.287 -0.693 0.000 0.940 230 K CB -0.214 31.770 32.500 -0.859 0.000 0.729 230 K HN 0.533 nan 8.250 nan 0.000 0.451 231 S N -0.748 114.844 115.700 -0.180 0.000 2.562 231 S HA 0.067 4.536 4.470 -0.002 0.000 0.221 231 S C 1.367 175.955 174.600 -0.020 0.000 0.975 231 S CA 0.580 58.730 58.200 -0.084 0.000 0.918 231 S CB 0.280 63.429 63.200 -0.085 0.000 0.772 231 S HN 0.437 nan 8.310 nan 0.000 0.531 232 G N 0.800 109.608 108.800 0.012 0.000 2.175 232 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.244 232 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.244 232 G C -0.081 174.846 174.900 0.045 0.000 0.982 232 G CA 0.170 45.301 45.100 0.052 0.000 0.641 232 G HN 0.738 nan 8.290 nan 0.000 0.527 233 K N 1.312 121.728 120.400 0.026 0.000 2.234 233 K HA 0.558 4.877 4.320 -0.002 0.000 0.282 233 K C 0.795 177.429 176.600 0.057 0.000 1.039 233 K CA 0.175 56.480 56.287 0.030 0.000 0.928 233 K CB 0.756 33.263 32.500 0.012 0.000 1.039 233 K HN 0.168 nan 8.250 nan 0.000 0.470 234 S N 4.107 119.843 115.700 0.060 0.000 2.549 234 S HA 0.036 4.505 4.470 -0.002 0.000 0.283 234 S C 1.320 175.975 174.600 0.092 0.000 1.320 234 S CA -0.306 57.943 58.200 0.081 0.000 1.058 234 S CB 0.406 63.644 63.200 0.064 0.000 0.882 234 S HN 0.725 nan 8.310 nan 0.000 0.498 235 M N 4.533 124.211 119.600 0.129 0.000 2.460 235 M HA -0.023 4.456 4.480 -0.002 0.000 0.263 235 M C 1.424 177.783 176.300 0.098 0.000 1.071 235 M CA 1.012 56.391 55.300 0.131 0.000 1.096 235 M CB -0.327 32.364 32.600 0.153 0.000 1.408 235 M HN 0.658 nan 8.290 nan 0.000 0.463 236 L N -0.165 121.110 121.223 0.087 0.000 2.376 236 L HA -0.101 4.238 4.340 -0.002 0.000 0.219 236 L C 1.349 178.240 176.870 0.036 0.000 1.133 236 L CA 0.612 55.487 54.840 0.059 0.000 0.816 236 L CB -0.196 41.899 42.059 0.060 0.000 0.933 236 L HN 0.215 nan 8.230 nan 0.000 0.449 237 E N 0.022 120.243 120.200 0.036 0.000 2.496 237 E HA 0.193 4.542 4.350 -0.002 0.000 0.202 237 E C 1.120 177.722 176.600 0.004 0.000 1.021 237 E CA 0.453 56.862 56.400 0.016 0.000 1.015 237 E CB 0.660 30.372 29.700 0.019 0.000 1.102 237 E HN 0.351 nan 8.360 nan 0.000 0.452 238 G N 0.823 109.626 108.800 0.004 0.000 2.159 238 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.256 238 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.256 238 G C 0.723 175.674 174.900 0.083 0.000 0.977 238 G CA 0.000 45.084 45.100 -0.027 0.000 0.652 238 G HN 0.515 nan 8.290 nan 0.000 0.531 239 G N -0.680 108.179 108.800 0.099 0.000 2.667 239 G HA2 0.711 4.670 3.960 -0.002 0.000 0.250 239 G HA3 0.711 4.670 3.960 -0.002 0.000 0.250 239 G C 0.603 175.603 174.900 0.166 0.000 1.212 239 G CA 0.572 45.736 45.100 0.106 0.000 0.874 239 G HN 1.911 nan 8.290 nan 0.000 0.561 240 G N -1.093 107.722 108.800 0.025 0.000 2.380 240 G HA2 0.390 4.349 3.960 -0.002 0.000 0.250 240 G HA3 0.390 4.349 3.960 -0.002 0.000 0.250 240 G C -0.525 174.171 174.900 -0.341 0.000 1.578 240 G CA -0.453 44.558 45.100 -0.148 0.000 0.974 240 G HN 0.742 nan 8.290 nan 0.000 0.680 241 T N 3.417 117.597 114.554 -0.623 0.000 2.897 241 T HA 0.489 4.838 4.350 -0.002 0.000 0.294 241 T C 0.991 175.199 174.700 -0.819 0.000 1.004 241 T CA -0.301 61.330 62.100 -0.783 0.000 1.106 241 T CB 0.798 68.986 68.868 -1.133 0.000 0.949 241 T HN 0.399 nan 8.240 nan 0.000 0.520 242 I N 4.502 124.780 120.570 -0.487 0.000 2.337 242 I HA 0.130 4.299 4.170 -0.002 0.000 0.291 242 I C 1.038 177.032 176.117 -0.204 0.000 1.046 242 I CA -0.434 60.668 61.300 -0.331 0.000 1.324 242 I CB 0.681 38.546 38.000 -0.225 0.000 1.409 242 I HN 0.569 nan 8.210 nan 0.000 0.494 243 L N 5.018 126.181 121.223 -0.101 0.000 2.131 243 L HA 0.157 4.496 4.340 -0.002 0.000 0.206 243 L C 0.335 177.128 176.870 -0.127 0.000 1.087 243 L CA 1.718 56.516 54.840 -0.069 0.000 0.767 243 L CB 0.019 41.998 42.059 -0.132 0.000 0.917 243 L HN 0.640 nan 8.230 nan 0.000 0.441 244 D N -2.047 118.297 120.400 -0.093 0.000 2.861 244 D HA 0.232 4.871 4.640 -0.002 0.000 0.216 244 D C -0.365 175.894 176.300 -0.068 0.000 1.323 244 D CA 0.478 54.468 54.000 -0.016 0.000 0.917 244 D CB 1.554 42.399 40.800 0.074 0.000 1.582 244 D HN 0.064 nan 8.370 nan 0.000 0.576 245 S N 1.550 117.204 115.700 -0.077 0.000 2.749 245 S HA 0.598 5.067 4.470 -0.002 0.000 0.246 245 S C 0.987 175.532 174.600 -0.093 0.000 1.023 245 S CA 0.387 58.498 58.200 -0.147 0.000 1.012 245 S CB 0.351 63.431 63.200 -0.200 0.000 0.942 245 S HN 1.081 nan 8.310 nan 0.000 0.531 246 G N 1.851 110.644 108.800 -0.012 0.000 2.660 246 G HA2 0.049 4.007 3.960 -0.002 0.000 0.247 246 G HA3 0.049 4.007 3.960 -0.002 0.000 0.247 246 G C -0.749 174.173 174.900 0.037 0.000 1.328 246 G CA -0.246 44.883 45.100 0.048 0.000 0.884 246 G HN 1.117 nan 8.290 nan 0.000 0.531 247 N N -2.293 116.450 118.700 0.072 0.000 3.587 247 N HA 0.491 5.230 4.740 -0.002 0.000 0.339 247 N C 0.489 176.014 175.510 0.024 0.000 1.636 247 N CA 0.409 53.481 53.050 0.038 0.000 0.788 247 N CB -0.238 38.267 38.487 0.031 0.000 2.205 247 N HN 0.343 nan 8.380 nan 0.000 0.600 248 D N -0.585 119.812 120.400 -0.006 0.000 2.117 248 D HA -0.134 4.505 4.640 -0.002 0.000 0.197 248 D C 1.375 177.624 176.300 -0.085 0.000 0.987 248 D CA 1.622 55.601 54.000 -0.035 0.000 0.829 248 D CB 0.044 40.819 40.800 -0.041 0.000 0.961 248 D HN 0.662 nan 8.370 nan 0.000 0.460 249 Q N -1.347 118.362 119.800 -0.152 0.000 2.259 249 Q HA 0.008 4.347 4.340 -0.002 0.000 0.201 249 Q C -0.207 175.510 176.000 -0.473 0.000 0.938 249 Q CA 0.207 55.778 55.803 -0.387 0.000 0.872 249 Q CB 0.279 28.650 28.738 -0.612 0.000 0.971 249 Q HN 0.248 nan 8.270 nan 0.000 0.494 250 W N 2.557 123.859 121.300 0.003 0.000 2.294 250 W HA 0.394 5.053 4.660 -0.001 0.000 0.314 250 W C -0.469 176.084 176.519 0.057 0.000 1.044 250 W CA -1.073 56.288 57.345 0.026 0.000 1.284 250 W CB 1.040 30.483 29.460 -0.029 0.000 1.231 250 W HN -0.223 nan 8.180 nan 0.000 0.419 251 K N 1.717 122.322 120.400 0.343 0.000 2.156 251 K HA 0.534 4.853 4.320 -0.002 0.000 0.250 251 K C 0.565 177.413 176.600 0.414 0.000 0.955 251 K CA -0.840 55.619 56.287 0.286 0.000 0.855 251 K CB 1.475 34.099 32.500 0.205 0.000 1.101 251 K HN 0.660 nan 8.250 nan 0.000 0.434 252 G N 3.064 112.066 108.800 0.336 0.000 2.371 252 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.299 252 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.299 252 G C -2.091 173.064 174.900 0.426 0.000 1.014 252 G CA -0.453 44.898 45.100 0.418 0.000 1.097 252 G HN 0.349 nan 8.290 nan 0.000 0.512 253 P HA 0.461 nan 4.420 nan 0.000 0.268 253 P C 0.765 178.081 177.300 0.028 0.000 1.205 253 P CA 1.188 64.347 63.100 0.099 0.000 0.771 253 P CB 1.486 33.205 31.700 0.032 0.000 0.858 254 G N 0.080 108.748 108.800 -0.220 0.000 2.341 254 G HA2 0.442 4.401 3.960 -0.002 0.000 0.299 254 G HA3 0.442 4.401 3.960 -0.002 0.000 0.299 254 G C 0.046 174.524 174.900 -0.703 0.000 1.274 254 G CA 0.326 45.256 45.100 -0.283 0.000 0.853 254 G HN 0.657 nan 8.290 nan 0.000 0.493 255 G N -0.211 108.382 108.800 -0.346 0.000 2.249 255 G HA2 -0.007 3.952 3.960 -0.002 0.000 0.273 255 G HA3 -0.007 3.952 3.960 -0.002 0.000 0.273 255 G C 0.560 175.353 174.900 -0.179 0.000 1.036 255 G CA 1.322 46.282 45.100 -0.233 0.000 0.824 255 G HN 1.460 nan 8.290 nan 0.000 0.504 256 Q N 0.263 119.978 119.800 -0.141 0.000 2.373 256 Q HA 0.583 4.922 4.340 -0.002 0.000 0.255 256 Q C -0.806 175.175 176.000 -0.032 0.000 0.980 256 Q CA 0.055 55.801 55.803 -0.096 0.000 0.882 256 Q CB 1.822 30.511 28.738 -0.081 0.000 1.249 256 Q HN 0.299 nan 8.270 nan 0.000 0.438 257 D N 1.676 122.065 120.400 -0.019 0.000 2.934 257 D HA 0.420 5.059 4.640 -0.002 0.000 0.230 257 D C -1.132 175.193 176.300 0.041 0.000 1.204 257 D CA -0.571 53.449 54.000 0.033 0.000 0.873 257 D CB 1.285 42.117 40.800 0.054 0.000 1.645 257 D HN 0.600 nan 8.370 nan 0.000 0.502 258 I N 2.735 123.359 120.570 0.090 0.000 2.352 258 I HA 0.284 4.453 4.170 -0.002 0.000 0.290 258 I C -0.236 175.973 176.117 0.154 0.000 1.036 258 I CA -0.592 60.782 61.300 0.124 0.000 1.336 258 I CB 1.276 39.393 38.000 0.195 0.000 1.407 258 I HN 0.065 nan 8.210 nan 0.000 0.497 259 V N 6.799 126.797 119.914 0.140 0.000 2.448 259 V HA 0.279 4.398 4.120 -0.002 0.000 0.295 259 V C 0.199 176.427 176.094 0.222 0.000 1.025 259 V CA -0.610 61.804 62.300 0.190 0.000 0.859 259 V CB 1.375 33.292 31.823 0.156 0.000 0.988 259 V HN 0.896 nan 8.190 nan 0.000 0.431 260 N N 3.880 122.735 118.700 0.258 0.000 2.681 260 N HA -0.242 4.497 4.740 -0.002 0.000 0.250 260 N C 1.260 176.900 175.510 0.217 0.000 1.133 260 N CA 1.896 55.092 53.050 0.244 0.000 0.732 260 N CB -1.288 37.368 38.487 0.282 0.000 1.107 260 N HN 1.479 nan 8.380 nan 0.000 0.559 261 G N -0.096 108.837 108.800 0.221 0.000 2.347 261 G HA2 -0.420 3.539 3.960 -0.002 0.000 0.247 261 G HA3 -0.420 3.539 3.960 -0.002 0.000 0.247 261 G C 0.410 175.539 174.900 0.383 0.000 1.037 261 G CA 0.906 46.148 45.100 0.237 0.000 0.622 261 G HN 0.923 nan 8.290 nan 0.000 0.521 262 N N -0.160 118.709 118.700 0.282 0.000 2.307 262 N HA 0.423 5.161 4.740 -0.002 0.000 0.248 262 N C -0.173 175.399 175.510 0.104 0.000 1.322 262 N CA -0.145 53.043 53.050 0.230 0.000 0.861 262 N CB -0.001 38.621 38.487 0.225 0.000 1.303 262 N HN 0.463 nan 8.380 nan 0.000 0.498 263 I N 0.494 121.098 120.570 0.057 0.000 2.533 263 I HA 0.368 4.537 4.170 -0.002 0.000 0.290 263 I C -1.397 174.648 176.117 -0.120 0.000 1.056 263 I CA -1.162 60.072 61.300 -0.110 0.000 1.057 263 I CB 2.539 40.431 38.000 -0.180 0.000 1.240 263 I HN -0.080 nan 8.210 nan 0.000 0.423 264 L N 8.049 129.162 121.223 -0.184 0.000 2.298 264 L HA 0.588 4.927 4.340 -0.002 0.000 0.284 264 L C -0.361 176.394 176.870 -0.192 0.000 1.013 264 L CA -0.473 54.293 54.840 -0.123 0.000 0.824 264 L CB 1.593 43.627 42.059 -0.042 0.000 1.221 264 L HN 0.423 nan 8.230 nan 0.000 0.418 265 V N 4.047 123.862 119.914 -0.165 0.000 2.713 265 V HA 0.882 5.000 4.120 -0.002 0.000 0.307 265 V C -0.396 175.613 176.094 -0.141 0.000 1.052 265 V CA -0.508 61.682 62.300 -0.184 0.000 0.967 265 V CB 1.573 33.297 31.823 -0.165 0.000 1.019 265 V HN 1.006 nan 8.190 nan 0.000 0.459 266 R N 2.229 122.630 120.500 -0.165 0.000 2.728 266 R HA 0.468 4.807 4.340 -0.002 0.000 0.274 266 R C -1.376 174.810 176.300 -0.190 0.000 1.030 266 R CA -0.523 55.457 56.100 -0.199 0.000 0.876 266 R CB 1.283 31.468 30.300 -0.191 0.000 1.259 266 R HN 1.048 nan 8.270 nan 0.000 0.468 267 H N -0.452 118.551 119.070 -0.112 0.000 2.496 267 H HA 0.894 5.449 4.556 -0.002 0.000 0.342 267 H C -1.132 174.103 175.328 -0.155 0.000 1.170 267 H CA -0.707 55.248 56.048 -0.154 0.000 1.274 267 H CB 1.959 31.645 29.762 -0.127 0.000 1.538 267 H HN 0.851 nan 8.280 nan 0.000 0.542 268 A N 1.768 124.593 122.820 0.008 0.000 2.604 268 A HA 0.447 4.766 4.320 -0.002 0.000 0.295 268 A C -2.121 175.576 177.584 0.189 0.000 1.067 268 A CA -0.854 51.258 52.037 0.126 0.000 0.683 268 A CB 1.161 20.253 19.000 0.153 0.000 1.281 268 A HN 0.632 nan 8.150 nan 0.000 0.407 269 Y N 1.043 121.584 120.300 0.401 0.000 2.341 269 Y HA 0.371 4.920 4.550 -0.002 0.000 0.340 269 Y C 0.298 176.330 175.900 0.219 0.000 0.997 269 Y CA -0.169 58.096 58.100 0.274 0.000 1.149 269 Y CB 1.216 39.762 38.460 0.142 0.000 1.171 269 Y HN 0.644 nan 8.280 nan 0.000 0.494 270 D N 2.852 123.385 120.400 0.221 0.000 2.352 270 D HA 0.211 4.850 4.640 -0.002 0.000 0.245 270 D C 0.769 176.957 176.300 -0.187 0.000 1.224 270 D CA 0.129 53.976 54.000 -0.254 0.000 0.879 270 D CB 1.296 41.974 40.800 -0.203 0.000 1.057 270 D HN 0.741 nan 8.370 nan 0.000 0.491 271 A N 4.185 126.855 122.820 -0.250 0.000 2.121 271 A HA -0.182 4.137 4.320 -0.002 0.000 0.218 271 A C 1.777 179.264 177.584 -0.160 0.000 1.154 271 A CA 0.824 52.767 52.037 -0.156 0.000 0.679 271 A CB -0.189 18.727 19.000 -0.139 0.000 0.795 271 A HN 0.538 nan 8.150 nan 0.000 0.458 272 N N -0.658 117.904 118.700 -0.230 0.000 2.280 272 N HA 0.033 4.772 4.740 -0.002 0.000 0.192 272 N C -0.678 174.770 175.510 -0.103 0.000 1.109 272 N CA 0.395 53.350 53.050 -0.159 0.000 0.855 272 N CB 0.253 38.630 38.487 -0.184 0.000 0.974 272 N HN 0.235 nan 8.380 nan 0.000 0.482 273 D N -0.354 119.991 120.400 -0.091 0.000 2.846 273 D HA 0.235 4.874 4.640 -0.002 0.000 0.279 273 D C -0.727 175.571 176.300 -0.004 0.000 1.222 273 D CA -0.256 53.726 54.000 -0.030 0.000 0.769 273 D CB -0.831 39.968 40.800 -0.000 0.000 1.299 273 D HN -0.036 nan 8.370 nan 0.000 0.537 274 N N 1.306 119.999 118.700 -0.012 0.000 2.714 274 N HA -0.172 4.567 4.740 -0.002 0.000 0.250 274 N C 1.013 176.533 175.510 0.017 0.000 1.117 274 N CA 1.456 54.505 53.050 -0.001 0.000 0.719 274 N CB -1.314 37.175 38.487 0.005 0.000 1.081 274 N HN 0.757 nan 8.380 nan 0.000 0.557 275 G N -0.552 108.265 108.800 0.029 0.000 2.203 275 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.263 275 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.263 275 G C 0.274 175.291 174.900 0.194 0.000 1.012 275 G CA 0.516 45.671 45.100 0.092 0.000 0.749 275 G HN 0.585 nan 8.290 nan 0.000 0.512 276 I N 2.348 123.001 120.570 0.140 0.000 2.496 276 I HA 0.228 4.397 4.170 -0.002 0.000 0.285 276 I C -1.366 174.827 176.117 0.127 0.000 1.080 276 I CA -2.029 59.346 61.300 0.124 0.000 1.404 276 I CB 0.978 39.025 38.000 0.078 0.000 1.403 276 I HN -0.046 nan 8.210 nan 0.000 0.539 277 P HA 0.169 nan 4.420 nan 0.000 0.281 277 P C -1.206 176.059 177.300 -0.058 0.000 1.252 277 P CA -0.353 62.578 63.100 -0.282 0.000 0.778 277 P CB 0.886 32.219 31.700 -0.611 0.000 0.895 278 K N 2.329 122.740 120.400 0.019 0.000 2.350 278 K HA 0.448 4.767 4.320 -0.002 0.000 0.241 278 K C -0.433 176.110 176.600 -0.094 0.000 0.994 278 K CA -1.308 54.986 56.287 0.012 0.000 0.839 278 K CB 1.376 33.959 32.500 0.139 0.000 1.244 278 K HN 0.334 nan 8.250 nan 0.000 0.443 279 L N 2.230 123.372 121.223 -0.135 0.000 2.315 279 L HA 0.266 4.605 4.340 -0.002 0.000 0.283 279 L C -1.224 175.530 176.870 -0.194 0.000 1.089 279 L CA -0.181 54.547 54.840 -0.187 0.000 0.833 279 L CB -0.087 41.793 42.059 -0.298 0.000 1.170 279 L HN 0.342 nan 8.230 nan 0.000 0.442 280 L N 6.643 127.731 121.223 -0.225 0.000 2.334 280 L HA 0.605 4.944 4.340 -0.002 0.000 0.276 280 L C -0.436 176.318 176.870 -0.194 0.000 1.014 280 L CA -0.045 54.677 54.840 -0.198 0.000 0.815 280 L CB 1.808 43.699 42.059 -0.280 0.000 1.268 280 L HN 0.485 nan 8.230 nan 0.000 0.428 281 I N 2.374 122.811 120.570 -0.222 0.000 2.533 281 I HA 0.445 4.614 4.170 -0.002 0.000 0.290 281 I C -0.856 174.959 176.117 -0.503 0.000 1.056 281 I CA -0.597 60.430 61.300 -0.455 0.000 1.057 281 I CB 2.152 39.758 38.000 -0.656 0.000 1.240 281 I HN 0.561 nan 8.210 nan 0.000 0.423 282 N N 3.299 121.691 118.700 -0.513 0.000 2.321 282 N HA 0.351 5.090 4.740 -0.002 0.000 0.290 282 N C -1.398 173.907 175.510 -0.342 0.000 1.212 282 N CA -0.748 52.092 53.050 -0.351 0.000 0.767 282 N CB 1.629 39.942 38.487 -0.290 0.000 1.494 282 N HN 0.418 nan 8.380 nan 0.000 0.479 283 D N 0.620 120.991 120.400 -0.049 0.000 2.399 283 D HA 0.132 4.771 4.640 -0.002 0.000 0.241 283 D C -0.583 175.719 176.300 0.003 0.000 1.133 283 D CA 0.231 54.265 54.000 0.056 0.000 0.890 283 D CB 0.969 41.876 40.800 0.179 0.000 1.201 283 D HN 0.135 nan 8.370 nan 0.000 0.432 284 L N 2.646 123.827 121.223 -0.070 0.000 2.333 284 L HA 0.284 4.623 4.340 -0.002 0.000 0.280 284 L C -0.485 176.184 176.870 -0.335 0.000 1.004 284 L CA -0.599 54.081 54.840 -0.268 0.000 0.820 284 L CB 1.375 43.211 42.059 -0.372 0.000 1.247 284 L HN 0.216 nan 8.230 nan 0.000 0.416 285 N N 3.029 121.470 118.700 -0.431 0.000 2.399 285 N HA 0.263 5.002 4.740 -0.002 0.000 0.295 285 N C -0.613 174.554 175.510 -0.572 0.000 1.048 285 N CA -0.292 52.563 53.050 -0.325 0.000 0.886 285 N CB 1.218 39.614 38.487 -0.152 0.000 1.185 285 N HN 0.580 nan 8.380 nan 0.000 0.487 286 W N 0.876 122.094 121.300 -0.138 0.000 2.870 286 W HA 0.169 4.828 4.660 -0.002 0.000 0.358 286 W C 1.947 178.390 176.519 -0.128 0.000 1.043 286 W CA -0.240 56.981 57.345 -0.207 0.000 1.692 286 W CB 0.012 29.315 29.460 -0.262 0.000 1.100 286 W HN 0.652 nan 8.180 nan 0.000 0.557 287 S N 0.058 115.816 115.700 0.097 0.000 2.440 287 S HA -0.228 4.241 4.470 -0.002 0.000 0.238 287 S C 1.844 176.485 174.600 0.069 0.000 1.010 287 S CA 1.634 59.881 58.200 0.077 0.000 0.972 287 S CB -0.831 62.401 63.200 0.052 0.000 0.774 287 S HN 0.202 nan 8.310 nan 0.000 0.501 288 S N 0.307 116.049 115.700 0.071 0.000 2.561 288 S HA 0.418 4.887 4.470 -0.002 0.000 0.225 288 S C 1.641 176.324 174.600 0.137 0.000 0.977 288 S CA 0.618 58.885 58.200 0.111 0.000 0.926 288 S CB -0.525 62.756 63.200 0.134 0.000 0.769 288 S HN 1.479 nan 8.310 nan 0.000 0.533 289 G N -0.636 108.196 108.800 0.052 0.000 2.201 289 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.212 289 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.212 289 G C -0.291 174.357 174.900 -0.420 0.000 0.994 289 G CA -0.195 44.806 45.100 -0.165 0.000 0.644 289 G HN 0.510 nan 8.290 nan 0.000 0.508 290 W N 0.813 122.148 121.300 0.058 0.000 3.083 290 W HA 0.611 5.270 4.660 -0.002 0.000 0.333 290 W C -2.227 174.073 176.519 -0.366 0.000 1.217 290 W CA -2.161 55.161 57.345 -0.040 0.000 1.170 290 W CB 1.321 30.800 29.460 0.032 0.000 1.437 290 W HN -0.048 nan 8.180 nan 0.000 0.557 291 P HA 0.168 nan 4.420 nan 0.000 0.271 291 P C -0.567 176.284 177.300 -0.748 0.000 1.218 291 P CA 0.247 62.711 63.100 -1.061 0.000 0.780 291 P CB 1.810 32.734 31.700 -1.294 0.000 0.901 292 S N 1.709 117.006 115.700 -0.672 0.000 2.541 292 S HA 0.511 4.980 4.470 -0.002 0.000 0.271 292 S C -0.844 173.540 174.600 -0.360 0.000 1.133 292 S CA -0.571 57.368 58.200 -0.434 0.000 0.876 292 S CB 0.382 63.446 63.200 -0.227 0.000 1.105 292 S HN 0.146 nan 8.310 nan 0.000 0.470 293 Y N 0.000 120.174 120.300 -0.210 0.000 2.660 293 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 293 Y CA 0.000 58.008 58.100 -0.153 0.000 1.940 293 Y CB 0.000 38.393 38.460 -0.111 0.000 1.050 293 Y HN 0.000 nan 8.280 nan 0.000 0.758