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 3cjp_1_B DATA FIRST_RESID 3 DATA SEQUENCE LIIDGHTHVI LPVEKHIKIM DEAGVDKTIL FSTSIHPETA VNLRDVKKEM DATA SEQUENCE KKLNDVVNGK TNSMIDVRRN SIKELTNVIQ AYPSRYVGFG NVPVGLSEND DATA SEQUENCE TNSYIEENIV NNKLVGIGEL TPASGQIKSL KPIFKYSMDS GSLPIWIHAF DATA SEQUENCE NPLVLQDIKE IAELCKAFPK VPVILGHMGG SNWMTAVELA KEIQNLYLDT DATA SEQUENCE SAYFSTFVLK IVINELPLKC IFGTDMPFGD LQLSIEAIKK MSNDSYVANA DATA SEQUENCE VLGDNISRLL NI 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 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.865 176.870 -0.008 0.000 1.165 3 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 3 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 4 I N 2.119 122.692 120.570 0.005 0.000 2.389 4 I HA 0.428 4.598 4.170 0.001 0.000 0.288 4 I C -0.721 175.445 176.117 0.082 0.000 0.999 4 I CA -0.387 60.931 61.300 0.030 0.000 1.129 4 I CB 2.057 40.059 38.000 0.004 0.000 1.288 4 I HN 0.082 nan 8.210 nan 0.000 0.444 5 I N 5.031 125.687 120.570 0.143 0.000 2.418 5 I HA 0.201 4.371 4.170 0.001 0.000 0.287 5 I C -0.467 175.797 176.117 0.245 0.000 1.008 5 I CA -0.588 60.804 61.300 0.154 0.000 1.104 5 I CB 1.977 40.046 38.000 0.115 0.000 1.264 5 I HN 0.471 nan 8.210 nan 0.000 0.438 6 D N 5.279 125.791 120.400 0.188 0.000 2.344 6 D HA 0.115 4.755 4.640 0.001 0.000 0.253 6 D C 1.163 177.473 176.300 0.017 0.000 1.255 6 D CA 0.039 54.080 54.000 0.068 0.000 0.894 6 D CB 1.593 42.425 40.800 0.052 0.000 1.067 6 D HN 0.739 nan 8.370 nan 0.000 0.492 7 G N 2.614 111.404 108.800 -0.016 0.000 2.776 7 G HA2 -0.134 3.827 3.960 0.001 0.000 0.209 7 G HA3 -0.134 3.827 3.960 0.001 0.000 0.209 7 G C 0.403 175.352 174.900 0.082 0.000 1.145 7 G CA 0.306 45.446 45.100 0.066 0.000 0.791 7 G HN 0.664 nan 8.290 nan 0.000 0.530 8 H N -1.092 117.867 119.070 -0.185 0.000 3.298 8 H HA 0.429 4.985 4.556 0.001 0.000 0.328 8 H C -1.501 173.580 175.328 -0.412 0.000 1.278 8 H CA -0.378 55.383 56.048 -0.477 0.000 1.609 8 H CB 0.642 30.005 29.762 -0.664 0.000 2.082 8 H HN -0.051 nan 8.280 nan 0.000 0.465 9 T N 4.716 118.881 114.554 -0.648 0.000 2.933 9 T HA 0.260 4.610 4.350 0.001 0.000 0.305 9 T C -0.874 173.442 174.700 -0.639 0.000 1.092 9 T CA -0.786 60.973 62.100 -0.569 0.000 1.008 9 T CB 1.013 69.733 68.868 -0.246 0.000 1.102 9 T HN 0.527 nan 8.240 nan 0.000 0.469 10 H N 1.025 119.831 119.070 -0.440 0.000 2.551 10 H HA 0.299 4.856 4.556 0.001 0.000 0.358 10 H C 0.283 175.424 175.328 -0.312 0.000 1.151 10 H CA -0.327 55.530 56.048 -0.318 0.000 1.374 10 H CB 0.950 30.528 29.762 -0.307 0.000 1.473 10 H HN 0.274 nan 8.280 nan 0.000 0.574 11 V N 4.237 124.082 119.914 -0.116 0.000 2.644 11 V HA -0.139 3.982 4.120 0.001 0.000 0.305 11 V C 0.783 176.844 176.094 -0.054 0.000 1.053 11 V CA 0.735 62.965 62.300 -0.117 0.000 1.186 11 V CB -0.303 31.522 31.823 0.003 0.000 0.895 11 V HN 0.433 nan 8.190 nan 0.000 0.490 12 I N 6.397 126.877 120.570 -0.150 0.000 2.404 12 I HA 0.495 4.665 4.170 0.001 0.000 0.293 12 I C -0.093 176.011 176.117 -0.022 0.000 0.992 12 I CA -0.337 60.899 61.300 -0.107 0.000 1.149 12 I CB 1.626 39.451 38.000 -0.292 0.000 1.315 12 I HN 0.438 nan 8.210 nan 0.000 0.446 13 L N 7.092 128.307 121.223 -0.013 0.000 2.346 13 L HA 0.522 4.863 4.340 0.001 0.000 0.274 13 L C -2.172 174.681 176.870 -0.029 0.000 1.007 13 L CA -1.845 52.961 54.840 -0.056 0.000 0.818 13 L CB 2.033 43.980 42.059 -0.187 0.000 1.284 13 L HN 0.338 nan 8.230 nan 0.000 0.424 14 P HA 0.018 nan 4.420 nan 0.000 0.268 14 P C 0.878 178.201 177.300 0.037 0.000 1.205 14 P CA -0.274 62.829 63.100 0.005 0.000 0.771 14 P CB 1.081 32.789 31.700 0.013 0.000 0.858 15 V N 2.476 122.429 119.914 0.065 0.000 2.392 15 V HA -0.245 3.876 4.120 0.001 0.000 0.249 15 V C 2.197 178.322 176.094 0.051 0.000 1.059 15 V CA 2.037 64.404 62.300 0.112 0.000 1.051 15 V CB -1.192 30.753 31.823 0.203 0.000 0.658 15 V HN 0.518 nan 8.190 nan 0.000 0.455 16 E N 0.105 120.331 120.200 0.043 0.000 2.150 16 E HA -0.201 4.150 4.350 0.001 0.000 0.193 16 E C 2.178 178.764 176.600 -0.024 0.000 0.985 16 E CA 1.085 57.478 56.400 -0.011 0.000 0.814 16 E CB -0.320 29.412 29.700 0.053 0.000 0.752 16 E HN 0.601 nan 8.360 nan 0.000 0.466 17 K N 0.065 120.474 120.400 0.016 0.000 2.057 17 K HA -0.233 4.088 4.320 0.001 0.000 0.207 17 K C 2.180 178.808 176.600 0.047 0.000 1.049 17 K CA 1.525 57.825 56.287 0.022 0.000 0.931 17 K CB -0.186 32.331 32.500 0.027 0.000 0.714 17 K HN 0.336 nan 8.250 nan 0.000 0.440 18 H N 0.043 119.087 119.070 -0.042 0.000 2.389 18 H HA -0.058 4.498 4.556 0.001 0.000 0.299 18 H C 1.954 177.237 175.328 -0.076 0.000 1.081 18 H CA 1.208 57.237 56.048 -0.031 0.000 1.345 18 H CB 0.303 30.077 29.762 0.020 0.000 1.393 18 H HN 0.169 nan 8.280 nan 0.000 0.520 19 I N 1.411 121.830 120.570 -0.251 0.000 2.286 19 I HA -0.235 3.935 4.170 0.001 0.000 0.248 19 I C 2.555 178.516 176.117 -0.259 0.000 1.115 19 I CA 1.131 62.179 61.300 -0.420 0.000 1.392 19 I CB -0.880 36.750 38.000 -0.618 0.000 1.065 19 I HN 0.268 nan 8.210 nan 0.000 0.418 20 K N 1.324 121.632 120.400 -0.154 0.000 2.097 20 K HA -0.146 4.175 4.320 0.001 0.000 0.206 20 K C 2.165 178.716 176.600 -0.081 0.000 1.049 20 K CA 1.255 57.486 56.287 -0.093 0.000 0.933 20 K CB -0.048 32.423 32.500 -0.049 0.000 0.717 20 K HN 0.185 nan 8.250 nan 0.000 0.442 21 I N 0.755 121.281 120.570 -0.073 0.000 2.252 21 I HA -0.296 3.874 4.170 0.001 0.000 0.245 21 I C 2.362 178.436 176.117 -0.073 0.000 1.102 21 I CA 1.213 62.491 61.300 -0.037 0.000 1.385 21 I CB -0.107 37.915 38.000 0.036 0.000 1.064 21 I HN 0.254 nan 8.210 nan 0.000 0.414 22 M N -0.030 119.465 119.600 -0.176 0.000 2.086 22 M HA -0.231 4.249 4.480 0.001 0.000 0.261 22 M C 1.873 178.102 176.300 -0.118 0.000 1.067 22 M CA 1.727 56.920 55.300 -0.178 0.000 1.116 22 M CB -0.655 31.754 32.600 -0.318 0.000 1.348 22 M HN 0.151 nan 8.290 nan 0.000 0.407 23 D N 0.626 120.949 120.400 -0.128 0.000 2.106 23 D HA -0.170 4.471 4.640 0.001 0.000 0.191 23 D C 1.837 178.104 176.300 -0.055 0.000 0.997 23 D CA 1.445 55.393 54.000 -0.086 0.000 0.834 23 D CB -0.379 40.373 40.800 -0.080 0.000 0.956 23 D HN 0.457 nan 8.370 nan 0.000 0.448 24 E N -0.063 120.109 120.200 -0.046 0.000 2.204 24 E HA -0.042 4.309 4.350 0.001 0.000 0.194 24 E C 1.629 178.217 176.600 -0.019 0.000 0.989 24 E CA 0.816 57.200 56.400 -0.027 0.000 0.824 24 E CB 0.044 29.733 29.700 -0.019 0.000 0.756 24 E HN 0.194 nan 8.360 nan 0.000 0.477 25 A N 0.076 122.885 122.820 -0.018 0.000 2.275 25 A HA 0.320 4.641 4.320 0.001 0.000 0.212 25 A C 1.534 179.111 177.584 -0.012 0.000 1.201 25 A CA 0.592 52.627 52.037 -0.003 0.000 0.843 25 A CB 0.016 19.029 19.000 0.022 0.000 0.873 25 A HN 0.264 nan 8.150 nan 0.000 0.492 26 G N -0.817 107.968 108.800 -0.024 0.000 2.198 26 G HA2 -0.161 3.799 3.960 0.001 0.000 0.257 26 G HA3 -0.161 3.799 3.960 0.001 0.000 0.257 26 G C -0.031 174.856 174.900 -0.022 0.000 1.042 26 G CA 0.211 45.295 45.100 -0.026 0.000 0.791 26 G HN 0.789 nan 8.290 nan 0.000 0.502 27 V N 0.667 120.567 119.914 -0.024 0.000 2.394 27 V HA 0.298 4.418 4.120 0.001 0.000 0.282 27 V C 1.097 177.166 176.094 -0.041 0.000 1.031 27 V CA -0.166 62.128 62.300 -0.009 0.000 0.881 27 V CB 1.590 33.423 31.823 0.016 0.000 0.982 27 V HN 0.323 nan 8.190 nan 0.000 0.451 28 D N 3.134 123.521 120.400 -0.022 0.000 2.120 28 D HA 0.068 4.708 4.640 0.001 0.000 0.202 28 D C 0.528 176.794 176.300 -0.056 0.000 0.972 28 D CA 1.159 55.137 54.000 -0.036 0.000 0.837 28 D CB 0.615 41.407 40.800 -0.013 0.000 0.989 28 D HN 0.481 nan 8.370 nan 0.000 0.469 29 K N -0.502 119.885 120.400 -0.022 0.000 2.536 29 K HA 0.427 4.748 4.320 0.001 0.000 0.269 29 K C -1.174 175.458 176.600 0.052 0.000 0.965 29 K CA -0.526 55.755 56.287 -0.011 0.000 0.860 29 K CB 2.722 35.239 32.500 0.027 0.000 1.423 29 K HN -0.221 nan 8.250 nan 0.000 0.438 30 T N 1.531 116.159 114.554 0.123 0.000 2.861 30 T HA 0.437 4.787 4.350 0.001 0.000 0.287 30 T C -0.362 174.467 174.700 0.214 0.000 1.003 30 T CA -0.731 61.492 62.100 0.204 0.000 0.977 30 T CB 0.825 69.900 68.868 0.344 0.000 0.996 30 T HN 0.313 nan 8.240 nan 0.000 0.448 31 I N 3.940 124.584 120.570 0.124 0.000 2.308 31 I HA 0.260 4.431 4.170 0.001 0.000 0.293 31 I C 0.016 176.128 176.117 -0.008 0.000 1.078 31 I CA -0.257 61.075 61.300 0.055 0.000 1.292 31 I CB 0.054 38.070 38.000 0.027 0.000 1.423 31 I HN 0.430 nan 8.210 nan 0.000 0.493 32 L N 6.341 127.506 121.223 -0.097 0.000 2.334 32 L HA 0.435 4.776 4.340 0.001 0.000 0.277 32 L C -0.587 176.074 176.870 -0.350 0.000 1.075 32 L CA -0.392 54.336 54.840 -0.186 0.000 0.804 32 L CB 1.062 42.938 42.059 -0.305 0.000 1.174 32 L HN 0.319 nan 8.230 nan 0.000 0.438 33 F N 0.169 119.876 119.950 -0.405 0.000 2.495 33 F HA 0.307 4.834 4.527 0.001 0.000 0.327 33 F C 0.709 176.413 175.800 -0.160 0.000 1.103 33 F CA -0.666 57.131 58.000 -0.339 0.000 0.949 33 F CB 1.949 40.550 39.000 -0.665 0.000 1.142 33 F HN 0.442 nan 8.300 nan 0.000 0.457 34 S N 0.841 116.578 115.700 0.062 0.000 2.580 34 S HA 0.518 4.989 4.470 0.001 0.000 0.266 34 S C -0.132 174.558 174.600 0.150 0.000 1.354 34 S CA -0.375 57.868 58.200 0.073 0.000 1.008 34 S CB 1.415 64.650 63.200 0.059 0.000 0.898 34 S HN 0.800 nan 8.310 nan 0.000 0.555 35 T N -0.702 113.890 114.554 0.064 0.000 3.012 35 T HA 0.424 4.774 4.350 0.001 0.000 0.330 35 T C 0.549 175.220 174.700 -0.047 0.000 1.321 35 T CA -0.135 61.954 62.100 -0.018 0.000 1.067 35 T CB 1.097 69.867 68.868 -0.163 0.000 1.235 35 T HN 0.921 nan 8.240 nan 0.000 0.479 36 S N 3.049 118.725 115.700 -0.041 0.000 2.558 36 S HA 0.381 4.851 4.470 0.001 0.000 0.217 36 S C 0.464 175.056 174.600 -0.014 0.000 0.975 36 S CA -0.079 58.120 58.200 -0.002 0.000 0.912 36 S CB -0.408 62.797 63.200 0.007 0.000 0.776 36 S HN 0.617 nan 8.310 nan 0.000 0.526 37 I N 1.473 121.960 120.570 -0.138 0.000 2.619 37 I HA 0.347 4.517 4.170 0.001 0.000 0.292 37 I C -0.847 175.084 176.117 -0.311 0.000 1.100 37 I CA -0.587 60.645 61.300 -0.114 0.000 1.043 37 I CB 2.038 39.994 38.000 -0.073 0.000 1.239 37 I HN 0.165 nan 8.210 nan 0.000 0.420 38 H N 6.555 125.606 119.070 -0.030 0.000 2.348 38 H HA 0.226 4.782 4.556 0.001 0.000 0.232 38 H C -1.993 173.306 175.328 -0.048 0.000 1.419 38 H CA -1.438 54.577 56.048 -0.055 0.000 1.416 38 H CB 1.061 30.792 29.762 -0.053 0.000 1.510 38 H HN 0.367 nan 8.280 nan 0.000 0.507 39 P HA -0.177 nan 4.420 nan 0.000 0.220 39 P C 1.458 178.757 177.300 -0.002 0.000 1.148 39 P CA 0.998 64.107 63.100 0.015 0.000 0.803 39 P CB 0.412 32.140 31.700 0.047 0.000 0.782 40 E N 0.957 121.138 120.200 -0.031 0.000 2.401 40 E HA -0.123 4.228 4.350 0.001 0.000 0.199 40 E C 0.996 177.593 176.600 -0.005 0.000 1.023 40 E CA 1.639 58.019 56.400 -0.034 0.000 0.859 40 E CB -1.281 28.377 29.700 -0.070 0.000 0.780 40 E HN 0.335 nan 8.360 nan 0.000 0.523 41 T N -2.549 112.016 114.554 0.018 0.000 3.054 41 T HA 0.547 4.897 4.350 0.001 0.000 0.255 41 T C 0.797 175.502 174.700 0.008 0.000 1.035 41 T CA 0.034 62.138 62.100 0.006 0.000 0.941 41 T CB 0.263 69.129 68.868 -0.003 0.000 1.026 41 T HN 0.307 nan 8.240 nan 0.000 0.533 42 A N 1.597 124.425 122.820 0.014 0.000 2.524 42 A HA 0.523 4.843 4.320 0.001 0.000 0.250 42 A C 0.382 177.969 177.584 0.005 0.000 1.078 42 A CA -0.348 51.696 52.037 0.012 0.000 0.761 42 A CB 0.006 19.015 19.000 0.014 0.000 1.012 42 A HN 0.415 nan 8.150 nan 0.000 0.500 43 V N 4.967 124.883 119.914 0.004 0.000 2.530 43 V HA 0.433 4.553 4.120 0.001 0.000 0.282 43 V C 0.159 176.254 176.094 0.003 0.000 1.048 43 V CA 0.712 63.013 62.300 0.002 0.000 0.997 43 V CB 0.023 31.846 31.823 0.000 0.000 0.987 43 V HN 1.736 nan 8.190 nan 0.000 0.477 44 N N 4.638 123.340 118.700 0.003 0.000 4.707 44 N HA -0.207 4.533 4.740 0.001 0.000 0.346 44 N C -0.147 175.366 175.510 0.004 0.000 1.724 44 N CA 0.569 53.621 53.050 0.003 0.000 2.904 44 N CB -0.662 37.827 38.487 0.002 0.000 0.410 44 N HN 0.336 nan 8.380 nan 0.000 0.805 45 L N 0.392 121.617 121.223 0.004 0.000 2.046 45 L HA -0.025 4.316 4.340 0.001 0.000 0.208 45 L C 2.715 179.587 176.870 0.004 0.000 1.077 45 L CA 2.233 57.075 54.840 0.004 0.000 0.747 45 L CB -1.165 40.896 42.059 0.004 0.000 0.896 45 L HN 0.802 nan 8.230 nan 0.000 0.432 46 R N -0.074 120.428 120.500 0.003 0.000 2.096 46 R HA -0.203 4.137 4.340 0.001 0.000 0.240 46 R C 1.925 178.227 176.300 0.003 0.000 1.139 46 R CA 1.911 58.013 56.100 0.002 0.000 0.952 46 R CB -0.030 30.271 30.300 0.002 0.000 0.854 46 R HN 0.330 nan 8.270 nan 0.000 0.436 47 D N -0.554 119.849 120.400 0.005 0.000 2.117 47 D HA -0.125 4.515 4.640 0.001 0.000 0.197 47 D C 1.901 178.207 176.300 0.009 0.000 0.987 47 D CA 1.033 55.037 54.000 0.007 0.000 0.829 47 D CB -0.217 40.587 40.800 0.007 0.000 0.961 47 D HN 0.035 nan 8.370 nan 0.000 0.460 48 V N 1.356 121.276 119.914 0.010 0.000 2.282 48 V HA -0.274 3.846 4.120 0.001 0.000 0.249 48 V C 2.357 178.459 176.094 0.012 0.000 1.057 48 V CA 1.668 63.977 62.300 0.014 0.000 1.032 48 V CB -0.344 31.487 31.823 0.014 0.000 0.645 48 V HN 0.231 nan 8.190 nan 0.000 0.447 49 K N -0.188 120.216 120.400 0.006 0.000 2.057 49 K HA -0.219 4.102 4.320 0.001 0.000 0.207 49 K C 2.290 178.888 176.600 -0.002 0.000 1.049 49 K CA 1.404 57.692 56.287 0.001 0.000 0.931 49 K CB -0.286 32.214 32.500 -0.001 0.000 0.714 49 K HN 0.372 nan 8.250 nan 0.000 0.440 50 K N 1.019 121.419 120.400 0.000 0.000 2.044 50 K HA -0.178 4.143 4.320 0.001 0.000 0.210 50 K C 2.053 178.652 176.600 -0.002 0.000 1.049 50 K CA 1.422 57.709 56.287 -0.001 0.000 0.927 50 K CB 0.117 32.618 32.500 0.002 0.000 0.713 50 K HN 0.126 nan 8.250 nan 0.000 0.443 51 E N 0.024 120.227 120.200 0.005 0.000 2.072 51 E HA -0.162 4.189 4.350 0.001 0.000 0.191 51 E C 2.016 178.616 176.600 0.000 0.000 0.985 51 E CA 0.971 57.375 56.400 0.007 0.000 0.801 51 E CB -0.072 29.640 29.700 0.020 0.000 0.750 51 E HN 0.330 nan 8.360 nan 0.000 0.452 52 M N 0.617 120.218 119.600 0.002 0.000 2.175 52 M HA -0.108 4.372 4.480 0.001 0.000 0.264 52 M C 2.231 178.505 176.300 -0.044 0.000 1.063 52 M CA 1.162 56.450 55.300 -0.020 0.000 1.119 52 M CB -0.826 31.766 32.600 -0.013 0.000 1.377 52 M HN -0.027 nan 8.290 nan 0.000 0.415 53 K N 0.785 121.167 120.400 -0.029 0.000 2.057 53 K HA -0.156 4.164 4.320 0.001 0.000 0.207 53 K C 1.917 178.496 176.600 -0.036 0.000 1.049 53 K CA 1.441 57.709 56.287 -0.032 0.000 0.931 53 K CB 0.105 32.593 32.500 -0.020 0.000 0.714 53 K HN 0.212 nan 8.250 nan 0.000 0.440 54 K N 0.245 120.627 120.400 -0.031 0.000 2.097 54 K HA -0.093 4.227 4.320 0.001 0.000 0.206 54 K C 2.035 178.603 176.600 -0.053 0.000 1.049 54 K CA 1.320 57.587 56.287 -0.033 0.000 0.933 54 K CB -0.077 32.410 32.500 -0.021 0.000 0.717 54 K HN 0.129 nan 8.250 nan 0.000 0.442 55 L N 1.139 122.320 121.223 -0.070 0.000 2.093 55 L HA -0.171 4.169 4.340 0.001 0.000 0.208 55 L C 2.228 179.014 176.870 -0.139 0.000 1.085 55 L CA 0.797 55.568 54.840 -0.115 0.000 0.755 55 L CB -0.410 41.563 42.059 -0.142 0.000 0.904 55 L HN 0.278 nan 8.230 nan 0.000 0.435 56 N N 0.119 118.751 118.700 -0.115 0.000 2.104 56 N HA -0.217 4.524 4.740 0.001 0.000 0.190 56 N C 1.360 176.825 175.510 -0.075 0.000 1.024 56 N CA 1.689 54.681 53.050 -0.097 0.000 0.853 56 N CB -0.086 38.360 38.487 -0.068 0.000 1.008 56 N HN 0.354 nan 8.380 nan 0.000 0.424 57 D N 0.376 120.741 120.400 -0.059 0.000 2.117 57 D HA -0.089 4.551 4.640 0.001 0.000 0.197 57 D C 2.145 178.416 176.300 -0.049 0.000 0.987 57 D CA 0.549 54.524 54.000 -0.043 0.000 0.829 57 D CB -0.322 40.460 40.800 -0.031 0.000 0.961 57 D HN 0.042 nan 8.370 nan 0.000 0.460 58 V N 1.002 120.879 119.914 -0.063 0.000 2.233 58 V HA -0.220 3.900 4.120 0.001 0.000 0.247 58 V C 2.728 178.767 176.094 -0.090 0.000 1.050 58 V CA 1.193 63.454 62.300 -0.065 0.000 1.010 58 V CB -0.587 31.193 31.823 -0.072 0.000 0.637 58 V HN 0.046 nan 8.190 nan 0.000 0.444 59 V N 0.706 120.527 119.914 -0.154 0.000 2.469 59 V HA -0.219 3.902 4.120 0.001 0.000 0.251 59 V C 2.104 178.125 176.094 -0.123 0.000 1.064 59 V CA 1.918 64.068 62.300 -0.250 0.000 1.066 59 V CB -0.862 30.745 31.823 -0.359 0.000 0.667 59 V HN 0.586 nan 8.190 nan 0.000 0.461 60 N N 0.127 118.789 118.700 -0.063 0.000 2.494 60 N HA 0.033 4.774 4.740 0.001 0.000 0.182 60 N C 1.570 177.079 175.510 -0.000 0.000 1.076 60 N CA 1.087 54.128 53.050 -0.015 0.000 0.908 60 N CB 0.501 38.978 38.487 -0.016 0.000 0.967 60 N HN 0.598 nan 8.380 nan 0.000 0.449 61 G N 0.851 109.645 108.800 -0.009 0.000 2.132 61 G HA2 -0.282 3.679 3.960 0.001 0.000 0.234 61 G HA3 -0.282 3.679 3.960 0.001 0.000 0.234 61 G C 0.876 175.778 174.900 0.003 0.000 0.989 61 G CA 0.218 45.322 45.100 0.008 0.000 0.676 61 G HN 0.345 nan 8.290 nan 0.000 0.522 62 K N 0.018 120.414 120.400 -0.006 0.000 2.432 62 K HA 0.026 4.347 4.320 0.001 0.000 0.196 62 K C 2.126 178.723 176.600 -0.005 0.000 1.038 62 K CA 1.452 57.736 56.287 -0.005 0.000 0.986 62 K CB 0.076 32.571 32.500 -0.009 0.000 0.782 62 K HN 0.636 nan 8.250 nan 0.000 0.485 63 T N -2.284 112.266 114.554 -0.006 0.000 3.129 63 T HA 0.152 4.503 4.350 0.001 0.000 0.267 63 T C 0.995 175.693 174.700 -0.004 0.000 1.018 63 T CA -0.354 61.742 62.100 -0.005 0.000 0.903 63 T CB 0.050 68.914 68.868 -0.007 0.000 1.067 63 T HN -0.100 nan 8.240 nan 0.000 0.549 64 N N 2.521 121.219 118.700 -0.003 0.000 2.244 64 N HA -0.063 4.677 4.740 0.001 0.000 0.183 64 N C 2.003 177.499 175.510 -0.022 0.000 1.016 64 N CA 1.599 54.645 53.050 -0.005 0.000 0.866 64 N CB -0.231 38.259 38.487 0.006 0.000 0.980 64 N HN 0.705 nan 8.380 nan 0.000 0.430 65 S N -0.532 115.157 115.700 -0.018 0.000 2.562 65 S HA 0.136 4.606 4.470 0.001 0.000 0.221 65 S C 0.841 175.426 174.600 -0.025 0.000 0.975 65 S CA -0.130 58.054 58.200 -0.026 0.000 0.918 65 S CB -0.180 63.012 63.200 -0.013 0.000 0.772 65 S HN 0.119 nan 8.310 nan 0.000 0.531 66 M N 1.214 120.804 119.600 -0.016 0.000 2.219 66 M HA 0.304 4.785 4.480 0.001 0.000 0.353 66 M C 0.702 177.002 176.300 -0.001 0.000 1.304 66 M CA 0.074 55.372 55.300 -0.003 0.000 1.115 66 M CB 0.656 33.259 32.600 0.005 0.000 1.664 66 M HN 0.184 nan 8.290 nan 0.000 0.459 67 I N 0.961 121.545 120.570 0.024 0.000 2.681 67 I HA -0.085 4.086 4.170 0.001 0.000 0.247 67 I C 1.443 177.625 176.117 0.108 0.000 1.091 67 I CA 0.306 61.648 61.300 0.070 0.000 1.442 67 I CB -0.185 37.870 38.000 0.092 0.000 1.219 67 I HN 0.634 nan 8.210 nan 0.000 0.451 68 D N 1.184 121.628 120.400 0.073 0.000 2.158 68 D HA -0.159 4.481 4.640 0.001 0.000 0.197 68 D C 2.271 178.606 176.300 0.058 0.000 0.995 68 D CA 1.240 55.276 54.000 0.060 0.000 0.846 68 D CB -0.332 40.491 40.800 0.038 0.000 0.941 68 D HN 0.126 nan 8.370 nan 0.000 0.456 69 V N 0.468 120.413 119.914 0.051 0.000 2.453 69 V HA -0.161 3.959 4.120 0.001 0.000 0.247 69 V C 2.413 178.544 176.094 0.062 0.000 1.048 69 V CA 1.355 63.682 62.300 0.045 0.000 1.049 69 V CB -0.324 31.518 31.823 0.032 0.000 0.672 69 V HN 0.097 nan 8.190 nan 0.000 0.457 70 R N -0.299 120.251 120.500 0.082 0.000 2.092 70 R HA -0.054 4.286 4.340 0.001 0.000 0.231 70 R C 2.567 178.956 176.300 0.148 0.000 1.119 70 R CA 1.159 57.331 56.100 0.119 0.000 0.970 70 R CB -0.250 30.124 30.300 0.122 0.000 0.864 70 R HN 0.464 nan 8.270 nan 0.000 0.440 71 R N 0.067 120.654 120.500 0.144 0.000 2.075 71 R HA -0.097 4.244 4.340 0.001 0.000 0.232 71 R C 2.002 178.320 176.300 0.031 0.000 1.126 71 R CA 1.558 57.698 56.100 0.067 0.000 0.963 71 R CB -0.443 29.881 30.300 0.040 0.000 0.858 71 R HN 0.198 nan 8.270 nan 0.000 0.435 72 N N 0.828 119.550 118.700 0.038 0.000 2.084 72 N HA -0.171 4.569 4.740 0.001 0.000 0.190 72 N C 1.776 177.305 175.510 0.033 0.000 1.030 72 N CA 2.032 55.099 53.050 0.027 0.000 0.849 72 N CB -0.100 38.405 38.487 0.030 0.000 1.012 72 N HN 0.151 nan 8.380 nan 0.000 0.423 73 S N -0.170 115.558 115.700 0.048 0.000 2.399 73 S HA -0.100 4.370 4.470 0.001 0.000 0.231 73 S C 2.080 176.701 174.600 0.035 0.000 1.022 73 S CA 0.878 59.110 58.200 0.053 0.000 0.983 73 S CB -0.708 62.529 63.200 0.062 0.000 0.803 73 S HN 0.405 nan 8.310 nan 0.000 0.480 74 I N 1.609 122.196 120.570 0.029 0.000 2.252 74 I HA -0.168 4.002 4.170 0.001 0.000 0.245 74 I C 2.680 178.787 176.117 -0.018 0.000 1.102 74 I CA 1.338 62.637 61.300 -0.002 0.000 1.385 74 I CB -0.278 37.711 38.000 -0.017 0.000 1.064 74 I HN 0.315 nan 8.210 nan 0.000 0.414 75 K N 0.586 120.978 120.400 -0.014 0.000 2.032 75 K HA -0.268 4.053 4.320 0.001 0.000 0.209 75 K C 2.022 178.615 176.600 -0.012 0.000 1.048 75 K CA 1.801 58.078 56.287 -0.018 0.000 0.927 75 K CB -0.242 32.249 32.500 -0.015 0.000 0.712 75 K HN 0.316 nan 8.250 nan 0.000 0.441 76 E N 1.062 121.263 120.200 0.000 0.000 2.038 76 E HA -0.246 4.105 4.350 0.001 0.000 0.195 76 E C 2.052 178.644 176.600 -0.013 0.000 1.000 76 E CA 1.132 57.533 56.400 0.002 0.000 0.803 76 E CB -0.063 29.657 29.700 0.034 0.000 0.750 76 E HN 0.130 nan 8.360 nan 0.000 0.448 77 L N 1.004 122.215 121.223 -0.020 0.000 2.012 77 L HA -0.197 4.144 4.340 0.001 0.000 0.210 77 L C 2.691 179.531 176.870 -0.050 0.000 1.073 77 L CA 2.777 57.584 54.840 -0.054 0.000 0.748 77 L CB -1.103 40.921 42.059 -0.059 0.000 0.891 77 L HN 0.444 nan 8.230 nan 0.000 0.431 78 T N -3.405 111.128 114.554 -0.035 0.000 2.788 78 T HA -0.165 4.185 4.350 0.001 0.000 0.268 78 T C 1.887 176.582 174.700 -0.008 0.000 1.044 78 T CA 1.433 63.518 62.100 -0.025 0.000 1.139 78 T CB -0.666 68.184 68.868 -0.030 0.000 0.867 78 T HN 0.404 nan 8.240 nan 0.000 0.454 79 N N 0.984 119.679 118.700 -0.008 0.000 2.188 79 N HA -0.028 4.713 4.740 0.001 0.000 0.184 79 N C 1.991 177.517 175.510 0.027 0.000 1.018 79 N CA 1.221 54.273 53.050 0.003 0.000 0.858 79 N CB -0.275 38.210 38.487 -0.003 0.000 0.989 79 N HN 0.339 nan 8.380 nan 0.000 0.426 80 V N 1.882 121.807 119.914 0.019 0.000 2.307 80 V HA -0.156 3.964 4.120 0.001 0.000 0.245 80 V C 2.314 178.498 176.094 0.150 0.000 1.045 80 V CA 1.142 63.475 62.300 0.056 0.000 1.024 80 V CB -0.367 31.417 31.823 -0.065 0.000 0.651 80 V HN 0.190 nan 8.190 nan 0.000 0.449 81 I N -0.094 120.527 120.570 0.084 0.000 2.264 81 I HA -0.308 3.862 4.170 0.001 0.000 0.248 81 I C 2.664 178.880 176.117 0.165 0.000 1.111 81 I CA 1.743 63.156 61.300 0.187 0.000 1.382 81 I CB -0.398 37.657 38.000 0.093 0.000 1.060 81 I HN 0.393 nan 8.210 nan 0.000 0.418 82 Q N 1.031 120.880 119.800 0.081 0.000 2.170 82 Q HA -0.215 4.125 4.340 0.001 0.000 0.203 82 Q C 2.289 178.291 176.000 0.003 0.000 0.976 82 Q CA 1.654 57.477 55.803 0.033 0.000 0.858 82 Q CB 0.001 28.743 28.738 0.007 0.000 0.907 82 Q HN 0.578 nan 8.270 nan 0.000 0.433 83 A N -0.309 122.525 122.820 0.022 0.000 1.929 83 A HA -0.105 4.215 4.320 0.001 0.000 0.216 83 A C 0.192 177.542 177.584 -0.390 0.000 1.176 83 A CA 0.890 52.840 52.037 -0.146 0.000 0.628 83 A CB -0.071 18.914 19.000 -0.025 0.000 0.816 83 A HN 0.464 nan 8.150 nan 0.000 0.444 84 Y N -0.921 119.449 120.300 0.117 0.000 2.511 84 Y HA 0.279 4.830 4.550 0.001 0.000 0.356 84 Y C -1.890 174.030 175.900 0.033 0.000 1.002 84 Y CA -1.851 56.265 58.100 0.027 0.000 1.127 84 Y CB 1.066 39.466 38.460 -0.099 0.000 1.137 84 Y HN 0.239 nan 8.280 nan 0.000 0.652 85 P HA -0.119 nan 4.420 nan 0.000 0.229 85 P C 1.351 178.687 177.300 0.061 0.000 1.160 85 P CA 1.268 64.423 63.100 0.093 0.000 0.777 85 P CB 0.425 32.151 31.700 0.043 0.000 0.814 86 S N -0.942 114.779 115.700 0.035 0.000 2.496 86 S HA 0.059 4.529 4.470 0.001 0.000 0.224 86 S C 1.812 176.397 174.600 -0.025 0.000 0.996 86 S CA 0.078 58.284 58.200 0.010 0.000 0.927 86 S CB -0.452 62.749 63.200 0.002 0.000 0.774 86 S HN -0.004 nan 8.310 nan 0.000 0.524 87 R N -0.511 119.939 120.500 -0.083 0.000 2.279 87 R HA 0.363 4.704 4.340 0.001 0.000 0.195 87 R C -0.724 175.419 176.300 -0.262 0.000 0.905 87 R CA 0.277 56.217 56.100 -0.266 0.000 1.044 87 R CB -0.173 29.806 30.300 -0.535 0.000 1.056 87 R HN 0.455 nan 8.270 nan 0.000 0.535 88 Y N 0.015 120.352 120.300 0.062 0.000 2.462 88 Y HA 0.468 5.019 4.550 0.001 0.000 0.346 88 Y C 0.207 176.130 175.900 0.038 0.000 0.976 88 Y CA -1.910 56.221 58.100 0.051 0.000 1.044 88 Y CB 2.041 40.542 38.460 0.068 0.000 1.230 88 Y HN -0.253 nan 8.280 nan 0.000 0.455 89 V N -0.499 119.546 119.914 0.219 0.000 3.040 89 V HA 1.116 5.237 4.120 0.001 0.000 0.312 89 V C -0.423 175.712 176.094 0.068 0.000 1.115 89 V CA -0.826 61.546 62.300 0.120 0.000 0.998 89 V CB 1.863 33.752 31.823 0.110 0.000 1.042 89 V HN 0.947 nan 8.190 nan 0.000 0.433 90 G N 1.436 110.250 108.800 0.024 0.000 2.571 90 G HA2 0.734 4.694 3.960 0.001 0.000 0.304 90 G HA3 0.734 4.694 3.960 0.001 0.000 0.304 90 G C -1.934 172.947 174.900 -0.032 0.000 1.314 90 G CA -0.582 44.482 45.100 -0.060 0.000 0.975 90 G HN 0.548 nan 8.290 nan 0.000 0.485 91 F N 0.369 119.968 119.950 -0.584 0.000 2.480 91 F HA 0.730 5.257 4.527 0.001 0.000 0.329 91 F C 0.789 176.357 175.800 -0.386 0.000 1.091 91 F CA -0.902 56.763 58.000 -0.559 0.000 0.972 91 F CB 2.570 40.945 39.000 -1.042 0.000 1.150 91 F HN 0.603 nan 8.300 nan 0.000 0.467 92 G N 1.887 110.639 108.800 -0.079 0.000 2.452 92 G HA2 0.344 4.305 3.960 0.001 0.000 0.324 92 G HA3 0.344 4.305 3.960 0.001 0.000 0.324 92 G C -1.161 173.782 174.900 0.072 0.000 1.214 92 G CA -0.639 44.456 45.100 -0.009 0.000 0.947 92 G HN 0.466 nan 8.290 nan 0.000 0.478 93 N N -0.083 118.688 118.700 0.119 0.000 2.515 93 N HA 0.519 5.260 4.740 0.001 0.000 0.279 93 N C -0.626 174.952 175.510 0.113 0.000 1.164 93 N CA -0.258 52.872 53.050 0.133 0.000 0.982 93 N CB 1.733 40.302 38.487 0.135 0.000 1.170 93 N HN 0.170 nan 8.380 nan 0.000 0.474 94 V N 3.691 123.599 119.914 -0.011 0.000 2.588 94 V HA 0.442 4.563 4.120 0.001 0.000 0.304 94 V C -2.250 173.658 176.094 -0.309 0.000 1.042 94 V CA -1.723 60.414 62.300 -0.273 0.000 0.877 94 V CB 1.917 33.647 31.823 -0.156 0.000 0.996 94 V HN 0.675 nan 8.190 nan 0.000 0.425 95 P HA 0.164 nan 4.420 nan 0.000 0.268 95 P C -0.668 176.529 177.300 -0.172 0.000 1.204 95 P CA 0.063 62.997 63.100 -0.277 0.000 0.768 95 P CB 0.567 32.084 31.700 -0.306 0.000 0.842 96 V N 2.954 122.820 119.914 -0.080 0.000 2.427 96 V HA 0.601 4.722 4.120 0.001 0.000 0.286 96 V C 1.205 177.285 176.094 -0.023 0.000 1.034 96 V CA 0.645 62.926 62.300 -0.032 0.000 0.893 96 V CB 0.524 32.353 31.823 0.009 0.000 0.982 96 V HN 0.935 nan 8.190 nan 0.000 0.452 97 G N 4.133 112.926 108.800 -0.011 0.000 2.131 97 G HA2 -0.148 3.812 3.960 0.001 0.000 0.201 97 G HA3 -0.148 3.812 3.960 0.001 0.000 0.201 97 G C -0.296 174.600 174.900 -0.008 0.000 1.000 97 G CA -0.123 44.975 45.100 -0.002 0.000 0.680 97 G HN 0.502 nan 8.290 nan 0.000 0.514 98 L N 0.746 121.959 121.223 -0.017 0.000 2.416 98 L HA 0.704 5.044 4.340 0.001 0.000 0.263 98 L C 1.522 178.397 176.870 0.009 0.000 1.065 98 L CA -0.469 54.365 54.840 -0.010 0.000 0.798 98 L CB 1.161 43.203 42.059 -0.029 0.000 1.267 98 L HN 0.380 nan 8.230 nan 0.000 0.467 99 S N -1.439 114.272 115.700 0.018 0.000 2.600 99 S HA 0.031 4.501 4.470 0.001 0.000 0.265 99 S C 0.745 175.370 174.600 0.041 0.000 1.325 99 S CA -0.487 57.732 58.200 0.030 0.000 1.002 99 S CB 1.220 64.439 63.200 0.032 0.000 0.921 99 S HN 0.727 nan 8.310 nan 0.000 0.554 100 E N 0.880 121.111 120.200 0.052 0.000 2.110 100 E HA -0.215 4.135 4.350 0.001 0.000 0.193 100 E C 1.361 178.009 176.600 0.080 0.000 0.988 100 E CA 1.126 57.568 56.400 0.070 0.000 0.804 100 E CB -0.130 29.615 29.700 0.074 0.000 0.745 100 E HN 0.634 nan 8.360 nan 0.000 0.458 101 N N 1.028 119.768 118.700 0.067 0.000 2.080 101 N HA -0.136 4.605 4.740 0.001 0.000 0.189 101 N C 1.320 176.874 175.510 0.073 0.000 1.036 101 N CA 1.371 54.462 53.050 0.069 0.000 0.846 101 N CB -0.338 38.181 38.487 0.054 0.000 1.015 101 N HN 0.184 nan 8.380 nan 0.000 0.423 102 D N -0.472 119.965 120.400 0.062 0.000 2.183 102 D HA -0.063 4.577 4.640 0.001 0.000 0.203 102 D C 1.913 178.263 176.300 0.083 0.000 0.969 102 D CA 1.182 55.223 54.000 0.068 0.000 0.842 102 D CB -0.431 40.400 40.800 0.051 0.000 0.957 102 D HN 0.440 nan 8.370 nan 0.000 0.484 103 T N -0.852 113.736 114.554 0.058 0.000 2.777 103 T HA -0.110 4.240 4.350 0.001 0.000 0.266 103 T C 1.724 176.460 174.700 0.060 0.000 1.040 103 T CA 0.829 62.951 62.100 0.036 0.000 1.141 103 T CB -0.201 68.675 68.868 0.014 0.000 0.868 103 T HN -0.079 nan 8.240 nan 0.000 0.444 104 N N 2.165 120.927 118.700 0.104 0.000 2.084 104 N HA -0.068 4.672 4.740 0.001 0.000 0.190 104 N C 2.357 177.918 175.510 0.085 0.000 1.030 104 N CA 1.802 54.948 53.050 0.159 0.000 0.849 104 N CB -0.670 37.973 38.487 0.261 0.000 1.012 104 N HN 0.694 nan 8.380 nan 0.000 0.423 105 S N 0.071 115.825 115.700 0.090 0.000 2.368 105 S HA -0.172 4.299 4.470 0.001 0.000 0.225 105 S C 2.032 176.646 174.600 0.023 0.000 1.030 105 S CA 0.706 58.940 58.200 0.057 0.000 0.999 105 S CB -0.982 62.252 63.200 0.056 0.000 0.844 105 S HN 0.417 nan 8.310 nan 0.000 0.459 106 Y N 2.580 122.846 120.300 -0.056 0.000 2.114 106 Y HA -0.150 4.400 4.550 0.000 0.000 0.282 106 Y C 2.034 177.853 175.900 -0.135 0.000 1.165 106 Y CA 1.438 59.492 58.100 -0.076 0.000 1.148 106 Y CB -0.544 37.877 38.460 -0.065 0.000 0.972 106 Y HN 0.209 nan 8.280 nan 0.000 0.504 107 I N -0.259 120.326 120.570 0.025 0.000 2.226 107 I HA -0.260 3.910 4.170 0.001 0.000 0.245 107 I C 2.362 178.314 176.117 -0.276 0.000 1.100 107 I CA 1.646 62.811 61.300 -0.225 0.000 1.374 107 I CB -0.426 37.165 38.000 -0.681 0.000 1.057 107 I HN 0.192 nan 8.210 nan 0.000 0.413 108 E N 1.109 121.191 120.200 -0.197 0.000 2.038 108 E HA -0.288 4.063 4.350 0.001 0.000 0.195 108 E C 2.063 178.600 176.600 -0.106 0.000 1.000 108 E CA 1.735 58.090 56.400 -0.075 0.000 0.803 108 E CB -0.127 29.588 29.700 0.025 0.000 0.750 108 E HN 0.444 nan 8.360 nan 0.000 0.448 109 E N -0.617 119.494 120.200 -0.149 0.000 2.072 109 E HA -0.139 4.211 4.350 0.001 0.000 0.190 109 E C 1.385 177.853 176.600 -0.221 0.000 0.982 109 E CA 1.138 57.437 56.400 -0.168 0.000 0.803 109 E CB 0.001 29.593 29.700 -0.181 0.000 0.755 109 E HN 0.248 nan 8.360 nan 0.000 0.453 110 N N -0.075 118.417 118.700 -0.347 0.000 2.388 110 N HA 0.012 4.752 4.740 0.001 0.000 0.176 110 N C 1.659 177.041 175.510 -0.214 0.000 1.062 110 N CA 0.357 53.195 53.050 -0.353 0.000 0.895 110 N CB 0.642 38.720 38.487 -0.682 0.000 1.018 110 N HN 0.230 nan 8.380 nan 0.000 0.456 111 I N 0.340 120.797 120.570 -0.188 0.000 3.098 111 I HA 0.012 4.183 4.170 0.001 0.000 0.241 111 I C 2.324 178.370 176.117 -0.118 0.000 1.081 111 I CA 0.520 61.735 61.300 -0.142 0.000 1.487 111 I CB -1.188 36.722 38.000 -0.150 0.000 1.366 111 I HN -0.237 nan 8.210 nan 0.000 0.463 112 V N 2.258 122.109 119.914 -0.106 0.000 2.255 112 V HA -0.259 3.861 4.120 0.001 0.000 0.247 112 V C 2.141 178.205 176.094 -0.051 0.000 1.051 112 V CA 1.982 64.251 62.300 -0.053 0.000 1.018 112 V CB -1.029 30.796 31.823 0.003 0.000 0.641 112 V HN 0.412 nan 8.190 nan 0.000 0.445 113 N N 0.667 119.330 118.700 -0.062 0.000 2.443 113 N HA -0.097 4.644 4.740 0.001 0.000 0.184 113 N C 1.322 176.798 175.510 -0.057 0.000 1.037 113 N CA 0.833 53.851 53.050 -0.054 0.000 0.896 113 N CB -0.421 38.029 38.487 -0.061 0.000 0.959 113 N HN 0.496 nan 8.380 nan 0.000 0.442 114 N N 0.623 119.281 118.700 -0.070 0.000 2.236 114 N HA 0.070 4.811 4.740 0.001 0.000 0.196 114 N C -0.277 175.201 175.510 -0.054 0.000 1.114 114 N CA 0.066 53.078 53.050 -0.062 0.000 0.859 114 N CB 0.426 38.868 38.487 -0.075 0.000 0.982 114 N HN 0.116 nan 8.380 nan 0.000 0.493 115 K N 0.406 120.774 120.400 -0.053 0.000 3.071 115 K HA -0.162 4.158 4.320 0.001 0.000 0.265 115 K C -0.448 176.115 176.600 -0.061 0.000 1.060 115 K CA 0.348 56.606 56.287 -0.047 0.000 0.767 115 K CB -1.521 30.961 32.500 -0.030 0.000 1.241 115 K HN 0.262 nan 8.250 nan 0.000 0.486 116 L N 0.125 121.296 121.223 -0.088 0.000 2.452 116 L HA 0.080 4.421 4.340 0.001 0.000 0.267 116 L C 1.959 178.725 176.870 -0.172 0.000 1.188 116 L CA -0.119 54.648 54.840 -0.122 0.000 0.821 116 L CB 0.635 42.608 42.059 -0.144 0.000 1.102 116 L HN 0.068 nan 8.230 nan 0.000 0.470 117 V N -1.917 117.860 119.914 -0.229 0.000 3.647 117 V HA 0.499 4.619 4.120 0.001 0.000 0.279 117 V C 0.579 176.310 176.094 -0.605 0.000 1.314 117 V CA 0.530 62.666 62.300 -0.272 0.000 1.125 117 V CB -0.289 31.468 31.823 -0.111 0.000 0.907 117 V HN 0.837 nan 8.190 nan 0.000 0.434 118 G N -0.465 107.739 108.800 -0.993 0.000 2.550 118 G HA2 0.652 4.612 3.960 0.001 0.000 0.293 118 G HA3 0.652 4.612 3.960 0.001 0.000 0.293 118 G C -1.848 172.536 174.900 -0.860 0.000 1.402 118 G CA -0.832 43.422 45.100 -1.410 0.000 0.784 118 G HN 0.120 nan 8.290 nan 0.000 0.482 119 I N 0.683 121.009 120.570 -0.406 0.000 2.406 119 I HA 0.741 4.912 4.170 0.001 0.000 0.290 119 I C 0.553 176.848 176.117 0.297 0.000 0.999 119 I CA 0.032 61.308 61.300 -0.041 0.000 1.124 119 I CB 1.895 39.857 38.000 -0.063 0.000 1.289 119 I HN 1.152 nan 8.210 nan 0.000 0.441 120 G N 4.467 113.471 108.800 0.341 0.000 2.356 120 G HA2 0.048 4.008 3.960 0.001 0.000 0.300 120 G HA3 0.048 4.008 3.960 0.001 0.000 0.300 120 G C -1.676 173.510 174.900 0.475 0.000 1.331 120 G CA -0.877 44.530 45.100 0.513 0.000 0.905 120 G HN 0.611 nan 8.290 nan 0.000 0.587 121 E N 0.397 120.920 120.200 0.539 0.000 2.105 121 E HA 0.430 4.780 4.350 0.001 0.000 0.285 121 E C 0.361 177.183 176.600 0.371 0.000 1.055 121 E CA -0.536 56.145 56.400 0.468 0.000 0.843 121 E CB 0.280 30.141 29.700 0.269 0.000 1.067 121 E HN 0.431 nan 8.360 nan 0.000 0.398 122 L N 4.124 125.569 121.223 0.371 0.000 2.456 122 L HA 0.146 4.486 4.340 0.001 0.000 0.272 122 L C 0.640 177.672 176.870 0.271 0.000 1.189 122 L CA -0.004 54.992 54.840 0.261 0.000 0.846 122 L CB 0.542 42.737 42.059 0.226 0.000 1.111 122 L HN 0.651 nan 8.230 nan 0.000 0.475 123 T N -0.250 114.415 114.554 0.185 0.000 3.410 123 T HA 0.360 4.710 4.350 0.001 0.000 0.328 123 T C -2.387 172.387 174.700 0.123 0.000 1.567 123 T CA -1.700 60.495 62.100 0.160 0.000 1.626 123 T CB 0.575 69.475 68.868 0.053 0.000 0.939 123 T HN 0.282 nan 8.240 nan 0.000 0.656 124 P HA 0.419 nan 4.420 nan 0.000 0.272 124 P C 0.008 177.363 177.300 0.091 0.000 1.223 124 P CA -0.275 62.888 63.100 0.105 0.000 0.784 124 P CB 0.680 32.447 31.700 0.111 0.000 0.923 125 A N 2.270 125.127 122.820 0.061 0.000 2.371 125 A HA 0.248 4.569 4.320 0.001 0.000 0.257 125 A C 0.748 178.361 177.584 0.049 0.000 1.089 125 A CA -0.196 51.870 52.037 0.049 0.000 0.794 125 A CB -0.327 18.692 19.000 0.031 0.000 1.029 125 A HN 0.529 nan 8.150 nan 0.000 0.488 126 S N 0.620 116.346 115.700 0.043 0.000 2.563 126 S HA 0.388 4.858 4.470 0.001 0.000 0.294 126 S C 1.514 176.127 174.600 0.022 0.000 1.279 126 S CA 1.320 59.539 58.200 0.032 0.000 1.069 126 S CB -0.214 62.998 63.200 0.021 0.000 0.828 126 S HN 2.406 nan 8.310 nan 0.000 0.497 127 G N 3.953 112.764 108.800 0.019 0.000 2.241 127 G HA2 -0.187 3.774 3.960 0.001 0.000 0.244 127 G HA3 -0.187 3.774 3.960 0.001 0.000 0.244 127 G C 0.419 175.329 174.900 0.017 0.000 0.998 127 G CA 0.339 45.447 45.100 0.013 0.000 0.621 127 G HN 0.679 nan 8.290 nan 0.000 0.519 128 Q N 0.264 120.080 119.800 0.026 0.000 2.201 128 Q HA 0.378 4.719 4.340 0.001 0.000 0.236 128 Q C 2.029 178.051 176.000 0.037 0.000 0.857 128 Q CA -0.483 55.338 55.803 0.029 0.000 1.025 128 Q CB 0.347 29.104 28.738 0.031 0.000 1.124 128 Q HN 0.530 nan 8.270 nan 0.000 0.473 129 I N 0.561 121.151 120.570 0.033 0.000 2.286 129 I HA -0.228 3.943 4.170 0.001 0.000 0.248 129 I C 1.897 178.029 176.117 0.024 0.000 1.115 129 I CA 1.362 62.685 61.300 0.037 0.000 1.392 129 I CB -0.362 37.653 38.000 0.024 0.000 1.065 129 I HN 0.192 nan 8.210 nan 0.000 0.418 130 K N 0.758 121.166 120.400 0.013 0.000 2.280 130 K HA -0.113 4.208 4.320 0.001 0.000 0.202 130 K C 2.032 178.647 176.600 0.026 0.000 1.047 130 K CA 1.372 57.665 56.287 0.009 0.000 0.942 130 K CB -0.071 32.434 32.500 0.009 0.000 0.739 130 K HN 0.372 nan 8.250 nan 0.000 0.457 131 S N 0.553 116.274 115.700 0.035 0.000 2.547 131 S HA -0.037 4.433 4.470 0.001 0.000 0.235 131 S C 1.585 176.220 174.600 0.058 0.000 0.980 131 S CA 0.591 58.816 58.200 0.041 0.000 0.941 131 S CB -0.273 62.949 63.200 0.035 0.000 0.763 131 S HN 0.237 nan 8.310 nan 0.000 0.532 132 L N 0.377 121.648 121.223 0.079 0.000 2.591 132 L HA 0.204 4.544 4.340 0.001 0.000 0.228 132 L C 2.580 179.557 176.870 0.178 0.000 1.133 132 L CA 0.283 55.212 54.840 0.148 0.000 0.880 132 L CB -0.377 41.825 42.059 0.239 0.000 1.033 132 L HN 0.335 nan 8.230 nan 0.000 0.450 133 K N 1.350 121.800 120.400 0.083 0.000 2.044 133 K HA -0.174 4.147 4.320 0.001 0.000 0.210 133 K C -0.531 176.104 176.600 0.059 0.000 1.049 133 K CA 1.590 57.910 56.287 0.054 0.000 0.927 133 K CB -0.663 31.894 32.500 0.095 0.000 0.713 133 K HN 0.213 nan 8.250 nan 0.000 0.443 134 P HA -0.109 nan 4.420 nan 0.000 0.220 134 P C 1.183 178.525 177.300 0.070 0.000 1.148 134 P CA 1.166 64.311 63.100 0.076 0.000 0.803 134 P CB -0.023 31.718 31.700 0.069 0.000 0.782 135 I N -2.381 118.225 120.570 0.061 0.000 2.353 135 I HA -0.199 3.972 4.170 0.001 0.000 0.248 135 I C 2.073 178.141 176.117 -0.081 0.000 1.119 135 I CA 1.227 62.531 61.300 0.006 0.000 1.417 135 I CB -0.594 37.395 38.000 -0.019 0.000 1.078 135 I HN -0.178 nan 8.210 nan 0.000 0.421 136 F N 1.368 121.157 119.950 -0.270 0.000 2.134 136 F HA -0.189 4.338 4.527 0.001 0.000 0.299 136 F C 2.511 177.955 175.800 -0.593 0.000 1.097 136 F CA 1.513 59.171 58.000 -0.570 0.000 1.264 136 F CB -0.450 37.869 39.000 -1.135 0.000 1.001 136 F HN -0.130 nan 8.300 nan 0.000 0.479 137 K N -0.754 119.491 120.400 -0.258 0.000 2.009 137 K HA -0.278 4.043 4.320 0.001 0.000 0.210 137 K C 2.075 178.720 176.600 0.074 0.000 1.049 137 K CA 2.108 58.416 56.287 0.035 0.000 0.929 137 K CB -0.791 31.790 32.500 0.135 0.000 0.714 137 K HN 0.300 nan 8.250 nan 0.000 0.440 138 Y N 1.213 121.502 120.300 -0.018 0.000 2.128 138 Y HA -0.307 4.243 4.550 0.001 0.000 0.284 138 Y C 2.745 178.636 175.900 -0.015 0.000 1.154 138 Y CA 1.986 60.082 58.100 -0.005 0.000 1.149 138 Y CB -0.315 38.137 38.460 -0.013 0.000 0.976 138 Y HN 0.008 nan 8.280 nan 0.000 0.505 139 S N 0.093 115.908 115.700 0.192 0.000 2.355 139 S HA -0.267 4.203 4.470 0.001 0.000 0.222 139 S C 2.217 176.837 174.600 0.033 0.000 1.031 139 S CA 1.331 59.596 58.200 0.109 0.000 0.993 139 S CB -0.616 62.577 63.200 -0.011 0.000 0.859 139 S HN 0.693 nan 8.310 nan 0.000 0.453 140 M N 1.043 120.690 119.600 0.078 0.000 2.116 140 M HA -0.226 4.255 4.480 0.001 0.000 0.255 140 M C 1.033 177.374 176.300 0.068 0.000 1.075 140 M CA 2.313 57.718 55.300 0.174 0.000 1.087 140 M CB -0.484 32.350 32.600 0.390 0.000 1.340 140 M HN 0.323 nan 8.290 nan 0.000 0.402 141 D N -0.442 119.941 120.400 -0.028 0.000 2.191 141 D HA -0.028 4.612 4.640 0.001 0.000 0.221 141 D C 0.760 176.972 176.300 -0.147 0.000 1.006 141 D CA 0.822 54.761 54.000 -0.102 0.000 0.910 141 D CB -0.569 40.122 40.800 -0.182 0.000 1.031 141 D HN 0.240 nan 8.370 nan 0.000 0.447 142 S N -0.553 114.954 115.700 -0.321 0.000 3.869 142 S HA 0.425 4.895 4.470 0.001 0.000 0.241 142 S C 0.797 175.363 174.600 -0.057 0.000 1.363 142 S CA 0.375 58.422 58.200 -0.255 0.000 0.894 142 S CB -0.764 62.135 63.200 -0.502 0.000 1.519 142 S HN 0.512 nan 8.310 nan 0.000 0.470 143 G N 1.716 110.502 108.800 -0.022 0.000 2.141 143 G HA2 -0.251 3.709 3.960 0.001 0.000 0.231 143 G HA3 -0.251 3.709 3.960 0.001 0.000 0.231 143 G C 0.282 175.193 174.900 0.019 0.000 0.984 143 G CA -0.114 44.993 45.100 0.011 0.000 0.660 143 G HN 1.091 nan 8.290 nan 0.000 0.525 144 S N -0.449 115.265 115.700 0.023 0.000 3.410 144 S HA -0.184 4.286 4.470 0.001 0.000 0.369 144 S C 0.861 175.465 174.600 0.006 0.000 0.961 144 S CA 0.806 59.024 58.200 0.029 0.000 1.248 144 S CB -0.799 62.428 63.200 0.045 0.000 0.914 144 S HN 0.916 nan 8.310 nan 0.000 0.497 145 L N 1.287 122.505 121.223 -0.008 0.000 2.559 145 L HA 0.159 4.499 4.340 0.001 0.000 0.274 145 L C -1.620 175.191 176.870 -0.098 0.000 1.205 145 L CA -1.044 53.746 54.840 -0.083 0.000 0.907 145 L CB -0.885 41.112 42.059 -0.104 0.000 1.153 145 L HN 0.087 nan 8.230 nan 0.000 0.490 146 P HA 0.168 nan 4.420 nan 0.000 0.268 146 P C -0.343 176.971 177.300 0.024 0.000 1.205 146 P CA 0.123 63.228 63.100 0.008 0.000 0.771 146 P CB 0.600 32.381 31.700 0.135 0.000 0.858 147 I N 2.782 123.375 120.570 0.038 0.000 2.354 147 I HA 0.339 4.510 4.170 0.001 0.000 0.292 147 I C -0.380 175.906 176.117 0.281 0.000 0.989 147 I CA -0.457 60.881 61.300 0.062 0.000 1.188 147 I CB 1.145 38.960 38.000 -0.308 0.000 1.342 147 I HN 0.350 nan 8.210 nan 0.000 0.457 148 W N 8.051 129.513 121.300 0.270 0.000 2.376 148 W HA 0.642 5.302 4.660 0.001 0.000 0.312 148 W C -0.965 175.643 176.519 0.147 0.000 1.060 148 W CA -0.361 57.120 57.345 0.227 0.000 1.221 148 W CB 1.114 30.799 29.460 0.375 0.000 1.281 148 W HN 0.253 nan 8.180 nan 0.000 0.456 149 I N 5.499 126.164 120.570 0.158 0.000 2.418 149 I HA 0.083 4.253 4.170 0.001 0.000 0.287 149 I C -0.096 176.096 176.117 0.125 0.000 1.008 149 I CA -1.222 60.199 61.300 0.202 0.000 1.104 149 I CB 1.410 39.489 38.000 0.133 0.000 1.264 149 I HN 0.353 nan 8.210 nan 0.000 0.438 150 H N 6.015 125.241 119.070 0.260 0.000 3.125 150 H HA 0.191 4.748 4.556 0.001 0.000 0.310 150 H C 0.350 175.800 175.328 0.203 0.000 0.980 150 H CA 0.478 56.697 56.048 0.286 0.000 1.422 150 H CB 0.906 30.866 29.762 0.330 0.000 1.432 150 H HN 0.733 nan 8.280 nan 0.000 0.577 151 A N 5.822 128.503 122.820 -0.232 0.000 2.630 151 A HA 0.157 4.478 4.320 0.001 0.000 0.287 151 A C -0.219 177.350 177.584 -0.025 0.000 1.040 151 A CA -0.483 51.500 52.037 -0.090 0.000 0.971 151 A CB -0.236 18.728 19.000 -0.061 0.000 1.241 151 A HN 0.557 nan 8.150 nan 0.000 0.558 152 F N 1.417 121.164 119.950 -0.339 0.000 2.239 152 F HA 0.279 4.807 4.527 0.001 0.000 0.288 152 F C 0.840 176.635 175.800 -0.008 0.000 1.225 152 F CA -0.429 57.493 58.000 -0.131 0.000 1.162 152 F CB 0.306 39.186 39.000 -0.199 0.000 1.484 152 F HN 0.230 nan 8.300 nan 0.000 0.512 153 N N 2.749 121.246 118.700 -0.339 0.000 2.232 153 N HA -0.047 4.693 4.740 0.001 0.000 0.251 153 N C -1.957 173.712 175.510 0.266 0.000 1.242 153 N CA -0.225 52.782 53.050 -0.072 0.000 0.837 153 N CB 0.343 38.747 38.487 -0.138 0.000 1.079 153 N HN 0.329 nan 8.380 nan 0.000 0.461 154 P HA 0.076 nan 4.420 nan 0.000 0.255 154 P C 0.199 177.519 177.300 0.034 0.000 1.248 154 P CA 0.282 63.416 63.100 0.057 0.000 0.807 154 P CB 0.406 32.138 31.700 0.053 0.000 1.150 155 L N 1.271 122.530 121.223 0.060 0.000 2.453 155 L HA 0.112 4.452 4.340 0.001 0.000 0.272 155 L C 1.139 177.998 176.870 -0.018 0.000 1.182 155 L CA -0.053 54.807 54.840 0.034 0.000 0.858 155 L CB 0.730 42.823 42.059 0.056 0.000 1.120 155 L HN -0.110 nan 8.230 nan 0.000 0.474 156 V N 1.610 121.514 119.914 -0.015 0.000 3.234 156 V HA 0.289 4.409 4.120 0.001 0.000 0.317 156 V C 0.896 176.974 176.094 -0.027 0.000 1.147 156 V CA -0.804 61.476 62.300 -0.033 0.000 1.037 156 V CB 1.614 33.418 31.823 -0.031 0.000 1.148 156 V HN 0.659 nan 8.190 nan 0.000 0.455 157 L N 0.591 121.793 121.223 -0.035 0.000 2.021 157 L HA -0.166 4.175 4.340 0.001 0.000 0.215 157 L C 2.511 179.365 176.870 -0.026 0.000 1.074 157 L CA 2.893 57.712 54.840 -0.035 0.000 0.760 157 L CB -1.179 40.853 42.059 -0.044 0.000 0.889 157 L HN 1.084 nan 8.230 nan 0.000 0.433 158 Q N -0.390 119.396 119.800 -0.022 0.000 2.170 158 Q HA -0.208 4.133 4.340 0.001 0.000 0.203 158 Q C 1.813 177.807 176.000 -0.011 0.000 0.976 158 Q CA 2.095 57.888 55.803 -0.017 0.000 0.858 158 Q CB -0.402 28.327 28.738 -0.016 0.000 0.907 158 Q HN 0.643 nan 8.270 nan 0.000 0.433 159 D N -0.145 120.253 120.400 -0.004 0.000 2.117 159 D HA -0.150 4.491 4.640 0.001 0.000 0.197 159 D C 1.748 178.051 176.300 0.006 0.000 0.987 159 D CA 1.081 55.085 54.000 0.007 0.000 0.829 159 D CB -0.085 40.727 40.800 0.020 0.000 0.961 159 D HN 0.309 nan 8.370 nan 0.000 0.460 160 I N 1.419 121.989 120.570 -0.001 0.000 2.179 160 I HA -0.217 3.954 4.170 0.001 0.000 0.242 160 I C 2.215 178.328 176.117 -0.008 0.000 1.088 160 I CA 1.100 62.399 61.300 -0.002 0.000 1.357 160 I CB -0.930 37.065 38.000 -0.008 0.000 1.051 160 I HN 0.011 nan 8.210 nan 0.000 0.409 161 K N 0.721 121.112 120.400 -0.015 0.000 2.063 161 K HA -0.206 4.114 4.320 0.001 0.000 0.208 161 K C 2.040 178.629 176.600 -0.018 0.000 1.048 161 K CA 1.557 57.832 56.287 -0.019 0.000 0.928 161 K CB -0.148 32.339 32.500 -0.023 0.000 0.713 161 K HN 0.410 nan 8.250 nan 0.000 0.442 162 E N 0.618 120.808 120.200 -0.016 0.000 2.106 162 E HA -0.144 4.206 4.350 0.001 0.000 0.192 162 E C 2.039 178.617 176.600 -0.036 0.000 0.984 162 E CA 0.832 57.218 56.400 -0.023 0.000 0.806 162 E CB -0.069 29.621 29.700 -0.016 0.000 0.750 162 E HN 0.262 nan 8.360 nan 0.000 0.458 163 I N 1.241 121.801 120.570 -0.016 0.000 2.127 163 I HA -0.323 3.847 4.170 0.001 0.000 0.241 163 I C 2.593 178.706 176.117 -0.007 0.000 1.075 163 I CA 1.073 62.370 61.300 -0.004 0.000 1.334 163 I CB -0.409 37.615 38.000 0.041 0.000 1.040 163 I HN 0.096 nan 8.210 nan 0.000 0.405 164 A N 0.561 123.381 122.820 -0.001 0.000 1.884 164 A HA -0.277 4.044 4.320 0.001 0.000 0.219 164 A C 2.222 179.800 177.584 -0.010 0.000 1.197 164 A CA 2.009 54.046 52.037 0.001 0.000 0.637 164 A CB -0.641 18.354 19.000 -0.008 0.000 0.827 164 A HN 0.411 nan 8.150 nan 0.000 0.450 165 E N -0.143 120.039 120.200 -0.029 0.000 2.118 165 E HA -0.171 4.179 4.350 0.001 0.000 0.195 165 E C 2.062 178.632 176.600 -0.050 0.000 0.992 165 E CA 1.081 57.459 56.400 -0.038 0.000 0.804 165 E CB -0.469 29.207 29.700 -0.040 0.000 0.741 165 E HN 0.713 nan 8.360 nan 0.000 0.458 166 L N 0.113 121.272 121.223 -0.107 0.000 2.056 166 L HA -0.196 4.145 4.340 0.001 0.000 0.207 166 L C 2.722 179.588 176.870 -0.008 0.000 1.078 166 L CA 0.860 55.581 54.840 -0.199 0.000 0.749 166 L CB -0.477 41.119 42.059 -0.771 0.000 0.901 166 L HN 0.173 nan 8.230 nan 0.000 0.433 167 C N 0.137 119.471 119.300 0.056 0.000 2.385 167 C HA -0.229 4.231 4.460 0.001 0.000 0.275 167 C C 2.799 177.874 174.990 0.142 0.000 1.207 167 C CA 1.012 60.145 59.018 0.193 0.000 1.760 167 C CB -0.847 26.978 27.740 0.141 0.000 2.051 167 C HN 0.440 nan 8.230 nan 0.000 0.467 168 K N 0.795 121.228 120.400 0.055 0.000 2.097 168 K HA -0.078 4.243 4.320 0.001 0.000 0.206 168 K C 2.175 178.758 176.600 -0.029 0.000 1.049 168 K CA 1.540 57.834 56.287 0.013 0.000 0.933 168 K CB -0.288 32.203 32.500 -0.014 0.000 0.717 168 K HN 0.509 nan 8.250 nan 0.000 0.442 169 A N 0.202 122.978 122.820 -0.073 0.000 2.066 169 A HA -0.007 4.314 4.320 0.001 0.000 0.218 169 A C 0.549 177.805 177.584 -0.546 0.000 1.157 169 A CA 0.808 52.665 52.037 -0.300 0.000 0.670 169 A CB -0.004 18.782 19.000 -0.357 0.000 0.804 169 A HN 0.201 nan 8.150 nan 0.000 0.453 170 F N -0.485 119.504 119.950 0.064 0.000 2.523 170 F HA 0.300 4.827 4.527 0.001 0.000 0.322 170 F C -1.740 174.147 175.800 0.146 0.000 1.361 170 F CA -1.819 56.266 58.000 0.141 0.000 1.151 170 F CB 1.401 40.581 39.000 0.299 0.000 1.391 170 F HN 0.053 nan 8.300 nan 0.000 0.566 171 P HA -0.155 nan 4.420 nan 0.000 0.225 171 P C 0.915 178.307 177.300 0.153 0.000 1.148 171 P CA 1.283 64.466 63.100 0.140 0.000 0.779 171 P CB 0.281 32.022 31.700 0.068 0.000 0.780 172 K N -0.645 119.856 120.400 0.168 0.000 2.426 172 K HA 0.129 4.449 4.320 0.001 0.000 0.193 172 K C 0.276 176.969 176.600 0.156 0.000 1.028 172 K CA 0.115 56.487 56.287 0.142 0.000 1.047 172 K CB 0.286 32.856 32.500 0.116 0.000 0.821 172 K HN 0.003 nan 8.250 nan 0.000 0.513 173 V N 3.742 123.781 119.914 0.208 0.000 2.350 173 V HA 0.191 4.312 4.120 0.001 0.000 0.276 173 V C -2.415 173.786 176.094 0.179 0.000 1.028 173 V CA -2.354 60.042 62.300 0.160 0.000 0.860 173 V CB 0.993 32.900 31.823 0.141 0.000 0.990 173 V HN -0.013 nan 8.190 nan 0.000 0.453 174 P HA 0.257 nan 4.420 nan 0.000 0.271 174 P C -0.787 176.623 177.300 0.183 0.000 1.216 174 P CA -0.019 63.216 63.100 0.225 0.000 0.771 174 P CB 0.923 32.726 31.700 0.172 0.000 0.864 175 V N 4.991 125.055 119.914 0.251 0.000 2.588 175 V HA 0.405 4.525 4.120 0.001 0.000 0.304 175 V C 0.154 176.336 176.094 0.145 0.000 1.042 175 V CA -0.528 61.878 62.300 0.177 0.000 0.877 175 V CB 1.845 33.806 31.823 0.230 0.000 0.996 175 V HN 0.377 nan 8.190 nan 0.000 0.425 176 I N 5.053 125.601 120.570 -0.036 0.000 2.330 176 I HA 0.339 4.510 4.170 0.001 0.000 0.289 176 I C -0.569 175.199 176.117 -0.583 0.000 1.001 176 I CA -0.665 60.448 61.300 -0.312 0.000 1.193 176 I CB 1.675 39.349 38.000 -0.543 0.000 1.345 176 I HN 0.400 nan 8.210 nan 0.000 0.461 177 L N 6.960 127.932 121.223 -0.417 0.000 2.342 177 L HA 0.396 4.736 4.340 0.001 0.000 0.285 177 L C 0.905 177.365 176.870 -0.684 0.000 1.095 177 L CA 0.144 54.731 54.840 -0.420 0.000 0.843 177 L CB 0.404 42.358 42.059 -0.175 0.000 1.201 177 L HN 0.670 nan 8.230 nan 0.000 0.445 178 G N 4.364 112.546 108.800 -1.030 0.000 2.150 178 G HA2 0.063 4.024 3.960 0.001 0.000 0.250 178 G HA3 0.063 4.024 3.960 0.001 0.000 0.250 178 G C 0.213 174.718 174.900 -0.658 0.000 1.179 178 G CA 0.292 44.642 45.100 -1.250 0.000 0.934 178 G HN 0.963 nan 8.290 nan 0.000 0.453 179 H N 1.576 120.571 119.070 -0.125 0.000 2.992 179 H HA -0.227 4.329 4.556 0.001 0.000 0.266 179 H C 1.715 177.106 175.328 0.106 0.000 1.200 179 H CA 1.107 57.180 56.048 0.042 0.000 1.135 179 H CB -2.060 27.755 29.762 0.088 0.000 1.282 179 H HN 0.955 nan 8.280 nan 0.000 0.351 180 M N -1.893 117.748 119.600 0.067 0.000 2.818 180 M HA -0.276 4.204 4.480 0.001 0.000 0.194 180 M C 1.352 177.755 176.300 0.172 0.000 0.586 180 M CA 1.599 56.965 55.300 0.109 0.000 0.664 180 M CB -1.680 31.006 32.600 0.144 0.000 2.418 180 M HN 0.888 nan 8.290 nan 0.000 0.517 181 G N -1.159 107.719 108.800 0.131 0.000 2.162 181 G HA2 0.027 3.988 3.960 0.001 0.000 0.260 181 G HA3 0.027 3.988 3.960 0.001 0.000 0.260 181 G C 1.139 176.160 174.900 0.201 0.000 0.976 181 G CA 0.712 45.890 45.100 0.131 0.000 0.655 181 G HN 1.809 nan 8.290 nan 0.000 0.533 182 G N -0.519 108.491 108.800 0.350 0.000 2.583 182 G HA2 -0.157 3.804 3.960 0.001 0.000 0.292 182 G HA3 -0.157 3.804 3.960 0.001 0.000 0.292 182 G C 1.250 176.474 174.900 0.541 0.000 1.203 182 G CA 1.107 46.445 45.100 0.397 0.000 0.987 182 G HN 1.452 nan 8.290 nan 0.000 0.554 183 S N 1.612 117.463 115.700 0.252 0.000 2.547 183 S HA -0.008 4.462 4.470 0.001 0.000 0.235 183 S C 1.515 176.262 174.600 0.246 0.000 0.980 183 S CA 1.111 59.512 58.200 0.336 0.000 0.941 183 S CB -0.249 62.943 63.200 -0.013 0.000 0.763 183 S HN 0.543 nan 8.310 nan 0.000 0.532 184 N N 1.355 120.146 118.700 0.152 0.000 2.295 184 N HA 0.041 4.782 4.740 0.001 0.000 0.221 184 N C 1.189 176.702 175.510 0.005 0.000 1.129 184 N CA -0.073 52.979 53.050 0.003 0.000 0.836 184 N CB 0.011 38.492 38.487 -0.010 0.000 1.040 184 N HN 0.699 nan 8.380 nan 0.000 0.494 185 W N 0.735 122.085 121.300 0.084 0.000 2.350 185 W HA -0.093 4.568 4.660 0.001 0.000 0.289 185 W C 1.298 177.837 176.519 0.032 0.000 1.215 185 W CA 0.220 57.600 57.345 0.058 0.000 1.236 185 W CB -0.813 28.686 29.460 0.064 0.000 1.130 185 W HN 0.022 nan 8.180 nan 0.000 0.541 186 M N 1.066 120.122 119.600 -0.906 0.000 2.080 186 M HA -0.165 4.315 4.480 0.001 0.000 0.260 186 M C 2.096 178.222 176.300 -0.289 0.000 1.068 186 M CA 2.786 57.616 55.300 -0.783 0.000 1.109 186 M CB -1.154 30.879 32.600 -0.945 0.000 1.342 186 M HN -0.093 nan 8.290 nan 0.000 0.405 187 T N 0.799 115.216 114.554 -0.229 0.000 2.777 187 T HA -0.020 4.331 4.350 0.001 0.000 0.266 187 T C 1.953 176.621 174.700 -0.054 0.000 1.040 187 T CA 1.362 63.392 62.100 -0.117 0.000 1.141 187 T CB -0.362 68.445 68.868 -0.101 0.000 0.868 187 T HN 0.480 nan 8.240 nan 0.000 0.444 188 A N 0.979 123.787 122.820 -0.019 0.000 1.892 188 A HA -0.094 4.227 4.320 0.001 0.000 0.218 188 A C 2.577 180.180 177.584 0.031 0.000 1.188 188 A CA 1.717 53.767 52.037 0.023 0.000 0.631 188 A CB -1.217 17.827 19.000 0.073 0.000 0.822 188 A HN 0.345 nan 8.150 nan 0.000 0.447 189 V N 0.255 120.207 119.914 0.063 0.000 2.427 189 V HA -0.228 3.893 4.120 0.001 0.000 0.248 189 V C 2.278 178.383 176.094 0.018 0.000 1.051 189 V CA 2.537 64.877 62.300 0.067 0.000 1.048 189 V CB -0.649 31.265 31.823 0.152 0.000 0.666 189 V HN 0.734 nan 8.190 nan 0.000 0.456 190 E N -0.029 120.166 120.200 -0.008 0.000 2.085 190 E HA -0.249 4.101 4.350 0.001 0.000 0.194 190 E C 2.178 178.765 176.600 -0.022 0.000 0.994 190 E CA 1.744 58.131 56.400 -0.021 0.000 0.801 190 E CB -0.252 29.425 29.700 -0.040 0.000 0.743 190 E HN 0.552 nan 8.360 nan 0.000 0.453 191 L N 0.429 121.639 121.223 -0.022 0.000 2.109 191 L HA -0.095 4.246 4.340 0.001 0.000 0.207 191 L C 2.553 179.406 176.870 -0.029 0.000 1.086 191 L CA 0.841 55.668 54.840 -0.023 0.000 0.760 191 L CB -0.332 41.716 42.059 -0.018 0.000 0.910 191 L HN 0.133 nan 8.230 nan 0.000 0.437 192 A N -0.321 122.481 122.820 -0.030 0.000 1.968 192 A HA -0.199 4.122 4.320 0.001 0.000 0.217 192 A C 2.349 179.892 177.584 -0.069 0.000 1.169 192 A CA 1.388 53.389 52.037 -0.059 0.000 0.638 192 A CB -0.310 18.660 19.000 -0.051 0.000 0.812 192 A HN 0.258 nan 8.150 nan 0.000 0.446 193 K N -0.338 120.038 120.400 -0.039 0.000 2.026 193 K HA -0.202 4.119 4.320 0.001 0.000 0.208 193 K C 2.134 178.711 176.600 -0.038 0.000 1.048 193 K CA 1.737 58.004 56.287 -0.034 0.000 0.929 193 K CB -0.110 32.380 32.500 -0.017 0.000 0.713 193 K HN 0.665 nan 8.250 nan 0.000 0.439 194 E N 0.240 120.419 120.200 -0.034 0.000 2.076 194 E HA -0.066 4.284 4.350 0.001 0.000 0.190 194 E C -0.059 176.522 176.600 -0.032 0.000 0.979 194 E CA 0.508 56.891 56.400 -0.029 0.000 0.807 194 E CB 0.218 29.904 29.700 -0.024 0.000 0.761 194 E HN 0.222 nan 8.360 nan 0.000 0.454 195 I N 2.128 122.675 120.570 -0.039 0.000 2.304 195 I HA 0.032 4.203 4.170 0.001 0.000 0.291 195 I C 1.277 177.358 176.117 -0.059 0.000 1.018 195 I CA -0.180 61.101 61.300 -0.032 0.000 1.260 195 I CB 1.548 39.539 38.000 -0.014 0.000 1.390 195 I HN 0.166 nan 8.210 nan 0.000 0.475 196 Q N 5.594 125.371 119.800 -0.039 0.000 2.133 196 Q HA -0.251 4.089 4.340 0.001 0.000 0.208 196 Q C 1.382 177.324 176.000 -0.097 0.000 0.991 196 Q CA 2.359 58.131 55.803 -0.052 0.000 0.867 196 Q CB 0.104 28.841 28.738 -0.003 0.000 0.911 196 Q HN 0.827 nan 8.270 nan 0.000 0.417 197 N N -0.257 118.429 118.700 -0.025 0.000 2.230 197 N HA 0.021 4.761 4.740 0.001 0.000 0.202 197 N C -0.346 175.201 175.510 0.061 0.000 1.119 197 N CA -0.069 53.022 53.050 0.068 0.000 0.851 197 N CB 0.221 38.806 38.487 0.164 0.000 0.990 197 N HN 0.147 nan 8.380 nan 0.000 0.497 198 L N 1.242 122.402 121.223 -0.105 0.000 2.275 198 L HA 0.446 4.786 4.340 0.001 0.000 0.288 198 L C -1.222 175.487 176.870 -0.268 0.000 1.046 198 L CA -0.794 54.013 54.840 -0.055 0.000 0.805 198 L CB 0.412 42.454 42.059 -0.028 0.000 1.193 198 L HN -0.040 nan 8.230 nan 0.000 0.426 199 Y N 4.222 124.515 120.300 -0.012 0.000 2.630 199 Y HA 0.693 5.243 4.550 0.001 0.000 0.337 199 Y C -0.577 175.271 175.900 -0.086 0.000 1.051 199 Y CA -0.934 57.150 58.100 -0.028 0.000 1.121 199 Y CB 1.565 40.015 38.460 -0.016 0.000 1.299 199 Y HN 0.327 nan 8.280 nan 0.000 0.498 200 L N 1.465 122.746 121.223 0.095 0.000 2.362 200 L HA 0.394 4.735 4.340 0.001 0.000 0.275 200 L C -1.079 175.762 176.870 -0.049 0.000 0.998 200 L CA -0.873 53.953 54.840 -0.023 0.000 0.820 200 L CB 1.894 43.960 42.059 0.011 0.000 1.270 200 L HN 0.635 nan 8.230 nan 0.000 0.415 201 D N 0.305 120.587 120.400 -0.197 0.000 2.255 201 D HA 0.147 4.787 4.640 0.001 0.000 0.249 201 D C 1.079 177.371 176.300 -0.014 0.000 1.078 201 D CA -0.268 53.659 54.000 -0.122 0.000 0.896 201 D CB 1.647 42.284 40.800 -0.271 0.000 1.194 201 D HN 0.651 nan 8.370 nan 0.000 0.429 202 T N -0.103 114.500 114.554 0.082 0.000 3.081 202 T HA 0.044 4.394 4.350 0.001 0.000 0.255 202 T C 0.945 175.800 174.700 0.258 0.000 1.113 202 T CA 0.158 62.352 62.100 0.157 0.000 1.082 202 T CB -0.531 68.452 68.868 0.192 0.000 0.939 202 T HN 0.406 nan 8.240 nan 0.000 0.506 203 S N 1.129 116.959 115.700 0.216 0.000 2.563 203 S HA 0.411 4.881 4.470 0.001 0.000 0.284 203 S C 1.183 175.948 174.600 0.274 0.000 1.331 203 S CA -0.195 58.157 58.200 0.254 0.000 1.047 203 S CB 0.098 63.479 63.200 0.302 0.000 0.859 203 S HN 1.701 nan 8.310 nan 0.000 0.514 204 A N 0.523 123.358 122.820 0.025 0.000 2.872 204 A HA -0.148 4.173 4.320 0.001 0.000 0.273 204 A C 0.194 177.716 177.584 -0.104 0.000 1.442 204 A CA 0.858 52.772 52.037 -0.204 0.000 0.801 204 A CB -2.997 15.729 19.000 -0.456 0.000 1.031 204 A HN 1.825 nan 8.150 nan 0.000 0.582 205 Y N -2.206 118.120 120.300 0.042 0.000 2.578 205 Y HA 0.416 4.966 4.550 0.001 0.000 0.339 205 Y C 0.884 176.803 175.900 0.031 0.000 1.231 205 Y CA -0.421 57.663 58.100 -0.026 0.000 1.461 205 Y CB 0.037 38.435 38.460 -0.103 0.000 1.323 205 Y HN 0.658 nan 8.280 nan 0.000 0.590 206 F N -0.732 119.316 119.950 0.163 0.000 2.720 206 F HA 0.419 4.946 4.527 0.001 0.000 0.301 206 F C 0.376 176.272 175.800 0.160 0.000 1.103 206 F CA -0.168 57.901 58.000 0.115 0.000 1.291 206 F CB 0.042 39.144 39.000 0.170 0.000 1.086 206 F HN 0.456 nan 8.300 nan 0.000 0.592 207 S N 0.510 116.075 115.700 -0.224 0.000 2.672 207 S HA 0.317 4.787 4.470 0.001 0.000 0.291 207 S C 0.795 175.345 174.600 -0.083 0.000 1.145 207 S CA 0.035 58.169 58.200 -0.109 0.000 1.013 207 S CB 1.048 64.099 63.200 -0.248 0.000 1.017 207 S HN 0.325 nan 8.310 nan 0.000 0.487 208 T N 2.576 117.139 114.554 0.015 0.000 2.915 208 T HA -0.059 4.291 4.350 0.001 0.000 0.269 208 T C 1.406 176.042 174.700 -0.108 0.000 1.071 208 T CA 0.928 62.967 62.100 -0.101 0.000 1.132 208 T CB -0.518 68.331 68.868 -0.032 0.000 0.878 208 T HN 0.585 nan 8.240 nan 0.000 0.479 209 F N 1.692 121.530 119.950 -0.186 0.000 2.163 209 F HA 0.093 4.620 4.527 0.001 0.000 0.297 209 F C 2.349 177.963 175.800 -0.311 0.000 1.094 209 F CA 0.508 58.396 58.000 -0.187 0.000 1.290 209 F CB -0.339 38.590 39.000 -0.118 0.000 1.017 209 F HN -0.031 nan 8.300 nan 0.000 0.483 210 V N 0.224 119.943 119.914 -0.324 0.000 2.343 210 V HA -0.288 3.832 4.120 0.001 0.000 0.247 210 V C 2.353 178.054 176.094 -0.655 0.000 1.051 210 V CA 1.770 63.576 62.300 -0.824 0.000 1.036 210 V CB -0.773 30.294 31.823 -1.259 0.000 0.654 210 V HN 0.380 nan 8.190 nan 0.000 0.451 211 L N 0.444 121.379 121.223 -0.481 0.000 2.012 211 L HA -0.217 4.124 4.340 0.001 0.000 0.210 211 L C 2.458 179.131 176.870 -0.327 0.000 1.073 211 L CA 2.333 56.939 54.840 -0.390 0.000 0.748 211 L CB -0.769 40.989 42.059 -0.502 0.000 0.891 211 L HN 0.281 nan 8.230 nan 0.000 0.431 212 K N -0.428 119.764 120.400 -0.346 0.000 2.032 212 K HA -0.199 4.121 4.320 0.001 0.000 0.209 212 K C 2.131 178.547 176.600 -0.307 0.000 1.048 212 K CA 2.131 58.230 56.287 -0.313 0.000 0.927 212 K CB -0.282 32.002 32.500 -0.360 0.000 0.712 212 K HN 0.424 nan 8.250 nan 0.000 0.441 213 I N 0.584 120.917 120.570 -0.396 0.000 2.142 213 I HA -0.287 3.884 4.170 0.001 0.000 0.240 213 I C 2.282 178.324 176.117 -0.124 0.000 1.078 213 I CA 1.057 62.195 61.300 -0.270 0.000 1.343 213 I CB -0.208 37.649 38.000 -0.239 0.000 1.046 213 I HN 0.015 nan 8.210 nan 0.000 0.405 214 V N 1.968 121.801 119.914 -0.134 0.000 2.261 214 V HA -0.273 3.847 4.120 0.001 0.000 0.246 214 V C 2.350 178.423 176.094 -0.034 0.000 1.047 214 V CA 2.336 64.619 62.300 -0.027 0.000 1.015 214 V CB -0.629 31.179 31.823 -0.026 0.000 0.642 214 V HN 0.496 nan 8.190 nan 0.000 0.446 215 I N -1.099 119.426 120.570 -0.075 0.000 2.394 215 I HA -0.142 4.028 4.170 0.001 0.000 0.251 215 I C 2.099 178.196 176.117 -0.033 0.000 1.136 215 I CA 1.875 63.148 61.300 -0.045 0.000 1.425 215 I CB -0.622 37.340 38.000 -0.062 0.000 1.079 215 I HN 0.250 nan 8.210 nan 0.000 0.425 216 N N 1.195 119.861 118.700 -0.056 0.000 2.376 216 N HA -0.147 4.593 4.740 0.001 0.000 0.177 216 N C 1.791 177.293 175.510 -0.015 0.000 1.024 216 N CA 1.213 54.241 53.050 -0.037 0.000 0.893 216 N CB -0.012 38.435 38.487 -0.065 0.000 0.980 216 N HN 0.626 nan 8.380 nan 0.000 0.439 217 E N 0.514 120.707 120.200 -0.013 0.000 2.112 217 E HA 0.021 4.371 4.350 0.001 0.000 0.190 217 E C 0.270 176.881 176.600 0.017 0.000 0.979 217 E CA 0.561 56.966 56.400 0.008 0.000 0.814 217 E CB 0.289 30.004 29.700 0.025 0.000 0.762 217 E HN 0.148 nan 8.360 nan 0.000 0.460 218 L N 1.553 122.788 121.223 0.020 0.000 2.732 218 L HA 0.270 4.610 4.340 0.001 0.000 0.246 218 L C -1.969 174.925 176.870 0.040 0.000 1.407 218 L CA -1.218 53.637 54.840 0.026 0.000 0.861 218 L CB 1.551 43.623 42.059 0.021 0.000 1.161 218 L HN 0.046 nan 8.230 nan 0.000 0.510 219 P HA -0.114 nan 4.420 nan 0.000 0.223 219 P C 1.160 178.504 177.300 0.074 0.000 1.151 219 P CA 1.086 64.224 63.100 0.062 0.000 0.787 219 P CB 0.473 32.234 31.700 0.101 0.000 0.788 220 L N -1.278 120.001 121.223 0.094 0.000 2.640 220 L HA 0.201 4.541 4.340 0.001 0.000 0.230 220 L C 1.851 178.807 176.870 0.142 0.000 1.123 220 L CA 0.393 55.301 54.840 0.113 0.000 0.900 220 L CB -0.070 42.066 42.059 0.129 0.000 1.146 220 L HN -0.177 nan 8.230 nan 0.000 0.484 221 K N -0.857 119.613 120.400 0.115 0.000 2.501 221 K HA 0.265 4.585 4.320 0.001 0.000 0.204 221 K C -0.447 176.272 176.600 0.197 0.000 1.067 221 K CA -0.135 56.252 56.287 0.166 0.000 1.060 221 K CB 1.049 33.505 32.500 -0.072 0.000 0.873 221 K HN 0.135 nan 8.250 nan 0.000 0.540 222 C N 1.620 121.002 119.300 0.137 0.000 2.330 222 C HA 0.532 4.992 4.460 0.001 0.000 0.344 222 C C 0.286 175.354 174.990 0.130 0.000 1.273 222 C CA -0.750 58.336 59.018 0.113 0.000 1.879 222 C CB -0.262 27.519 27.740 0.069 0.000 2.376 222 C HN 0.262 nan 8.230 nan 0.000 0.534 223 I N 3.889 124.536 120.570 0.128 0.000 2.382 223 I HA 0.249 4.419 4.170 0.001 0.000 0.286 223 I C -0.056 176.168 176.117 0.179 0.000 1.002 223 I CA -0.313 61.072 61.300 0.141 0.000 1.135 223 I CB 0.743 38.807 38.000 0.107 0.000 1.288 223 I HN 0.528 nan 8.210 nan 0.000 0.448 224 F N 6.056 126.046 119.950 0.066 0.000 2.572 224 F HA 0.559 5.087 4.527 0.001 0.000 0.370 224 F C 0.588 176.459 175.800 0.118 0.000 1.103 224 F CA 0.028 58.075 58.000 0.078 0.000 1.286 224 F CB 0.399 39.430 39.000 0.052 0.000 1.105 224 F HN 0.444 nan 8.300 nan 0.000 0.583 225 G N 2.794 111.180 108.800 -0.689 0.000 2.677 225 G HA2 0.421 4.382 3.960 0.001 0.000 0.291 225 G HA3 0.421 4.382 3.960 0.001 0.000 0.291 225 G C -0.281 174.239 174.900 -0.633 0.000 1.435 225 G CA -0.187 44.501 45.100 -0.686 0.000 0.826 225 G HN 0.828 nan 8.290 nan 0.000 0.491 226 T N -2.888 111.419 114.554 -0.413 0.000 2.969 226 T HA 0.198 4.549 4.350 0.001 0.000 0.250 226 T C 0.773 175.468 174.700 -0.008 0.000 1.021 226 T CA 1.139 63.144 62.100 -0.158 0.000 1.003 226 T CB 0.174 68.988 68.868 -0.090 0.000 1.040 226 T HN 0.688 nan 8.240 nan 0.000 0.492 227 D N 0.828 121.221 120.400 -0.011 0.000 2.772 227 D HA -0.139 4.501 4.640 0.001 0.000 0.233 227 D C -0.256 176.042 176.300 -0.005 0.000 1.143 227 D CA 0.305 54.350 54.000 0.076 0.000 0.700 227 D CB -1.948 39.071 40.800 0.364 0.000 1.076 227 D HN 0.593 nan 8.370 nan 0.000 0.430 228 M N 0.165 119.677 119.600 -0.147 0.000 2.245 228 M HA 0.013 4.494 4.480 0.001 0.000 0.335 228 M C -1.107 174.920 176.300 -0.455 0.000 1.155 228 M CA -0.301 54.845 55.300 -0.256 0.000 1.055 228 M CB 0.393 32.861 32.600 -0.221 0.000 1.670 228 M HN -0.037 nan 8.290 nan 0.000 0.447 229 P HA 0.012 nan 4.420 nan 0.000 0.257 229 P C 0.384 177.354 177.300 -0.551 0.000 1.281 229 P CA 0.742 63.480 63.100 -0.603 0.000 0.826 229 P CB -0.013 31.349 31.700 -0.563 0.000 1.237 230 F N 0.475 120.381 119.950 -0.073 0.000 2.512 230 F HA 0.287 4.814 4.527 0.001 0.000 0.296 230 F C 1.795 177.548 175.800 -0.080 0.000 1.110 230 F CA 0.198 58.148 58.000 -0.085 0.000 1.446 230 F CB -0.770 38.167 39.000 -0.104 0.000 1.092 230 F HN -0.071 nan 8.300 nan 0.000 0.554 231 G N -1.081 107.748 108.800 0.048 0.000 2.630 231 G HA2 0.357 4.317 3.960 0.001 0.000 0.296 231 G HA3 0.357 4.317 3.960 0.001 0.000 0.296 231 G C -1.882 173.024 174.900 0.011 0.000 1.285 231 G CA -0.497 44.616 45.100 0.023 0.000 0.958 231 G HN -0.061 nan 8.290 nan 0.000 0.479 232 D N 0.707 121.131 120.400 0.039 0.000 2.256 232 D HA 0.178 4.819 4.640 0.001 0.000 0.240 232 D C 0.968 177.331 176.300 0.105 0.000 1.062 232 D CA -0.668 53.364 54.000 0.055 0.000 0.832 232 D CB 2.360 43.191 40.800 0.051 0.000 1.135 232 D HN 0.099 nan 8.370 nan 0.000 0.484 233 L N 4.541 125.830 121.223 0.110 0.000 1.989 233 L HA -0.198 4.143 4.340 0.001 0.000 0.211 233 L C 2.254 179.227 176.870 0.172 0.000 1.071 233 L CA 2.029 56.972 54.840 0.171 0.000 0.749 233 L CB -0.778 41.369 42.059 0.146 0.000 0.890 233 L HN 0.493 nan 8.230 nan 0.000 0.431 234 Q N -0.610 119.253 119.800 0.105 0.000 2.124 234 Q HA -0.148 4.193 4.340 0.001 0.000 0.202 234 Q C 2.158 178.206 176.000 0.081 0.000 0.977 234 Q CA 1.846 57.694 55.803 0.075 0.000 0.850 234 Q CB -0.437 28.328 28.738 0.045 0.000 0.901 234 Q HN 0.610 nan 8.270 nan 0.000 0.429 235 L N -0.581 120.701 121.223 0.098 0.000 2.056 235 L HA -0.155 4.186 4.340 0.001 0.000 0.207 235 L C 2.299 179.269 176.870 0.167 0.000 1.078 235 L CA 1.369 56.274 54.840 0.109 0.000 0.749 235 L CB -0.443 41.675 42.059 0.100 0.000 0.901 235 L HN 0.151 nan 8.230 nan 0.000 0.433 236 S N 0.013 115.856 115.700 0.238 0.000 2.371 236 S HA -0.071 4.399 4.470 0.001 0.000 0.224 236 S C 1.962 176.706 174.600 0.240 0.000 1.029 236 S CA 0.978 59.409 58.200 0.385 0.000 0.978 236 S CB -0.172 63.354 63.200 0.544 0.000 0.833 236 S HN 0.260 nan 8.310 nan 0.000 0.466 237 I N 1.677 122.308 120.570 0.101 0.000 2.163 237 I HA -0.225 3.946 4.170 0.001 0.000 0.243 237 I C 2.738 178.771 176.117 -0.139 0.000 1.085 237 I CA 1.418 62.587 61.300 -0.219 0.000 1.347 237 I CB -0.382 37.521 38.000 -0.161 0.000 1.044 237 I HN 0.367 nan 8.210 nan 0.000 0.408 238 E N 1.181 121.358 120.200 -0.038 0.000 2.097 238 E HA -0.290 4.060 4.350 0.001 0.000 0.196 238 E C 2.224 178.801 176.600 -0.039 0.000 1.000 238 E CA 1.542 57.923 56.400 -0.031 0.000 0.804 238 E CB -0.011 29.691 29.700 0.004 0.000 0.740 238 E HN 0.522 nan 8.360 nan 0.000 0.454 239 A N 1.311 124.124 122.820 -0.012 0.000 1.873 239 A HA -0.157 4.163 4.320 0.001 0.000 0.215 239 A C 2.130 179.632 177.584 -0.137 0.000 1.186 239 A CA 1.181 53.183 52.037 -0.058 0.000 0.616 239 A CB -0.480 18.499 19.000 -0.035 0.000 0.823 239 A HN 0.290 nan 8.150 nan 0.000 0.442 240 I N 0.281 120.763 120.570 -0.146 0.000 2.151 240 I HA -0.280 3.891 4.170 0.001 0.000 0.243 240 I C 2.275 178.300 176.117 -0.153 0.000 1.080 240 I CA 1.881 63.075 61.300 -0.176 0.000 1.339 240 I CB -1.188 36.657 38.000 -0.257 0.000 1.039 240 I HN 0.398 nan 8.210 nan 0.000 0.409 241 K N 0.376 120.690 120.400 -0.145 0.000 2.097 241 K HA -0.178 4.143 4.320 0.001 0.000 0.205 241 K C 2.141 178.692 176.600 -0.083 0.000 1.050 241 K CA 0.957 57.177 56.287 -0.111 0.000 0.938 241 K CB -0.102 32.337 32.500 -0.101 0.000 0.718 241 K HN 0.246 nan 8.250 nan 0.000 0.442 242 K N 0.323 120.677 120.400 -0.077 0.000 2.103 242 K HA -0.026 4.295 4.320 0.001 0.000 0.204 242 K C 1.901 178.458 176.600 -0.071 0.000 1.052 242 K CA 0.859 57.110 56.287 -0.059 0.000 0.945 242 K CB 0.214 32.689 32.500 -0.042 0.000 0.722 242 K HN -0.012 nan 8.250 nan 0.000 0.443 243 M N 0.717 120.256 119.600 -0.102 0.000 2.506 243 M HA 0.073 4.553 4.480 0.001 0.000 0.260 243 M C 0.522 176.756 176.300 -0.110 0.000 1.104 243 M CA 0.552 55.779 55.300 -0.121 0.000 1.112 243 M CB -0.102 32.392 32.600 -0.177 0.000 1.401 243 M HN -0.151 nan 8.290 nan 0.000 0.473 244 S N 2.035 117.678 115.700 -0.095 0.000 2.549 244 S HA 0.069 4.539 4.470 0.001 0.000 0.283 244 S C 1.202 175.771 174.600 -0.052 0.000 1.320 244 S CA -0.271 57.885 58.200 -0.074 0.000 1.058 244 S CB 0.573 63.732 63.200 -0.068 0.000 0.882 244 S HN 0.302 nan 8.310 nan 0.000 0.498 245 N N 2.063 120.740 118.700 -0.039 0.000 2.396 245 N HA -0.008 4.732 4.740 0.001 0.000 0.180 245 N C 0.021 175.527 175.510 -0.007 0.000 1.028 245 N CA 0.812 53.846 53.050 -0.025 0.000 0.893 245 N CB -0.129 38.344 38.487 -0.024 0.000 0.967 245 N HN 0.836 nan 8.380 nan 0.000 0.440 246 D N -3.573 116.832 120.400 0.008 0.000 2.665 246 D HA 0.169 4.810 4.640 0.001 0.000 0.287 246 D C 0.438 176.755 176.300 0.029 0.000 1.266 246 D CA -0.540 53.474 54.000 0.023 0.000 0.830 246 D CB 0.373 41.199 40.800 0.043 0.000 1.356 246 D HN -0.147 nan 8.370 nan 0.000 0.437 247 S N -0.878 114.842 115.700 0.034 0.000 2.423 247 S HA -0.185 4.285 4.470 0.001 0.000 0.231 247 S C 1.760 176.378 174.600 0.029 0.000 1.014 247 S CA 0.600 58.810 58.200 0.016 0.000 0.965 247 S CB -0.837 62.371 63.200 0.014 0.000 0.785 247 S HN 0.536 nan 8.310 nan 0.000 0.495 248 Y N 2.754 123.043 120.300 -0.018 0.000 2.097 248 Y HA -0.158 4.393 4.550 0.001 0.000 0.282 248 Y C 2.359 178.252 175.900 -0.012 0.000 1.152 248 Y CA 1.775 59.868 58.100 -0.011 0.000 1.136 248 Y CB -0.675 37.781 38.460 -0.007 0.000 0.975 248 Y HN 0.120 nan 8.280 nan 0.000 0.498 249 V N 0.601 120.564 119.914 0.080 0.000 2.282 249 V HA -0.396 3.725 4.120 0.001 0.000 0.249 249 V C 2.688 178.725 176.094 -0.095 0.000 1.057 249 V CA 2.006 64.306 62.300 0.001 0.000 1.032 249 V CB -1.724 30.124 31.823 0.042 0.000 0.645 249 V HN 0.601 nan 8.190 nan 0.000 0.447 250 A N 0.411 123.181 122.820 -0.084 0.000 1.883 250 A HA -0.262 4.058 4.320 0.001 0.000 0.217 250 A C 2.055 179.554 177.584 -0.141 0.000 1.186 250 A CA 2.300 54.270 52.037 -0.111 0.000 0.624 250 A CB -0.709 18.233 19.000 -0.096 0.000 0.822 250 A HN 0.605 nan 8.150 nan 0.000 0.444 251 N N 0.114 118.717 118.700 -0.163 0.000 2.270 251 N HA -0.013 4.727 4.740 0.001 0.000 0.181 251 N C 1.842 177.233 175.510 -0.199 0.000 1.016 251 N CA 1.355 54.304 53.050 -0.170 0.000 0.870 251 N CB -0.560 37.829 38.487 -0.163 0.000 0.979 251 N HN 0.478 nan 8.380 nan 0.000 0.431 252 A N 0.689 123.325 122.820 -0.307 0.000 1.877 252 A HA -0.072 4.249 4.320 0.001 0.000 0.216 252 A C 2.441 179.972 177.584 -0.088 0.000 1.186 252 A CA 1.351 53.237 52.037 -0.251 0.000 0.620 252 A CB -0.792 17.996 19.000 -0.354 0.000 0.822 252 A HN 0.090 nan 8.150 nan 0.000 0.443 253 V N -0.045 119.828 119.914 -0.068 0.000 2.427 253 V HA -0.188 3.933 4.120 0.001 0.000 0.248 253 V C 2.413 178.546 176.094 0.064 0.000 1.051 253 V CA 1.698 64.008 62.300 0.017 0.000 1.048 253 V CB -0.659 31.169 31.823 0.008 0.000 0.666 253 V HN 0.537 nan 8.190 nan 0.000 0.456 254 L N -0.325 120.879 121.223 -0.031 0.000 2.376 254 L HA 0.139 4.479 4.340 0.001 0.000 0.219 254 L C 1.804 178.711 176.870 0.063 0.000 1.133 254 L CA 1.295 56.106 54.840 -0.049 0.000 0.816 254 L CB -0.125 41.813 42.059 -0.201 0.000 0.933 254 L HN 0.540 nan 8.230 nan 0.000 0.449 255 G N -2.405 106.419 108.800 0.039 0.000 4.320 255 G HA2 -0.123 3.837 3.960 0.001 0.000 0.150 255 G HA3 -0.123 3.837 3.960 0.001 0.000 0.150 255 G C 0.606 175.523 174.900 0.028 0.000 0.889 255 G CA -0.174 44.959 45.100 0.056 0.000 0.877 255 G HN 0.062 nan 8.290 nan 0.000 0.425 256 D N 1.548 121.940 120.400 -0.013 0.000 2.178 256 D HA -0.057 4.583 4.640 0.001 0.000 0.202 256 D C 2.134 178.441 176.300 0.011 0.000 0.974 256 D CA 0.805 54.795 54.000 -0.017 0.000 0.841 256 D CB 0.037 40.794 40.800 -0.071 0.000 0.953 256 D HN 0.213 nan 8.370 nan 0.000 0.478 257 N N 0.652 119.364 118.700 0.021 0.000 2.084 257 N HA -0.124 4.616 4.740 0.001 0.000 0.190 257 N C 1.907 177.443 175.510 0.043 0.000 1.030 257 N CA 0.404 53.488 53.050 0.057 0.000 0.849 257 N CB -0.323 38.217 38.487 0.090 0.000 1.012 257 N HN 0.190 nan 8.380 nan 0.000 0.423 258 I N 1.129 121.726 120.570 0.044 0.000 2.439 258 I HA -0.107 4.064 4.170 0.001 0.000 0.251 258 I C 1.770 177.914 176.117 0.044 0.000 1.139 258 I CA 0.868 62.190 61.300 0.036 0.000 1.438 258 I CB -0.291 37.753 38.000 0.073 0.000 1.085 258 I HN -0.033 nan 8.210 nan 0.000 0.427 259 S N 0.474 116.202 115.700 0.047 0.000 2.370 259 S HA -0.254 4.216 4.470 0.001 0.000 0.226 259 S C 2.142 176.766 174.600 0.040 0.000 1.033 259 S CA 1.558 59.784 58.200 0.043 0.000 1.011 259 S CB -0.500 62.722 63.200 0.036 0.000 0.852 259 S HN 0.470 nan 8.310 nan 0.000 0.457 260 R N 0.433 120.958 120.500 0.040 0.000 2.066 260 R HA -0.037 4.303 4.340 0.001 0.000 0.232 260 R C 2.318 178.642 176.300 0.040 0.000 1.131 260 R CA 1.133 57.261 56.100 0.048 0.000 0.955 260 R CB -0.405 29.934 30.300 0.065 0.000 0.851 260 R HN 0.316 nan 8.270 nan 0.000 0.432 261 L N 0.862 122.093 121.223 0.014 0.000 2.056 261 L HA -0.079 4.261 4.340 0.001 0.000 0.207 261 L C 1.738 178.610 176.870 0.003 0.000 1.078 261 L CA 1.716 56.537 54.840 -0.031 0.000 0.749 261 L CB -0.204 41.729 42.059 -0.210 0.000 0.901 261 L HN 0.229 nan 8.230 nan 0.000 0.433 262 L N -0.907 120.333 121.223 0.029 0.000 2.592 262 L HA 0.128 4.469 4.340 0.001 0.000 0.227 262 L C 0.187 177.081 176.870 0.039 0.000 1.127 262 L CA 0.175 55.044 54.840 0.049 0.000 0.884 262 L CB -0.535 41.581 42.059 0.095 0.000 1.065 262 L HN 0.392 nan 8.230 nan 0.000 0.457 263 N N 0.566 119.288 118.700 0.036 0.000 2.738 263 N HA -0.171 4.570 4.740 0.001 0.000 0.249 263 N C 0.038 175.568 175.510 0.034 0.000 1.047 263 N CA -0.018 53.052 53.050 0.034 0.000 0.707 263 N CB -1.160 37.344 38.487 0.029 0.000 0.937 263 N HN 0.294 nan 8.380 nan 0.000 0.545 264 I N 0.000 120.593 120.570 0.039 0.000 2.984 264 I HA 0.000 4.170 4.170 0.001 0.000 0.288 264 I CA 0.000 61.324 61.300 0.039 0.000 1.566 264 I CB 0.000 38.029 38.000 0.049 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494