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 2jhj_1_B DATA FIRST_RESID 1 DATA SEQUENCE MWRIELKHAV NWELKMKFFV LPELPTPDVV ESGVWRRAIV LDGRAVAVMA DATA SEQUENCE YPESERTIVV EGNFENREWE AVRRKLVEYL GLQNPEELYR FMDGDEKLRM DATA SEQUENCE LKNRFYGFGR AGLMSMSVFE GIAKAIIQQQ ISFVVAEKLA AKIVGRFGDE DATA SEQUENCE VEWNGLKFYG FPTQEAILKA GVEGLRECGL SRRKAELIVE IAKEENLEEL DATA SEQUENCE KEWGEEEAYE YLTSFKGIGR WTAELVLSMA LGKNVFPADD LGVRRAVSRL DATA SEQUENCE YFNGEIQSAE KVREIARERF GRFARDILFY LFLYDRFFSX XXXLV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.727 176.300 -0.954 0.000 1.140 1 M CA 0.000 54.934 55.300 -0.611 0.000 0.988 1 M CB 0.000 32.436 32.600 -0.274 0.000 1.302 2 W N 0.710 121.754 121.300 -0.427 0.000 2.929 2 W HA 0.700 5.360 4.660 -0.001 0.000 0.345 2 W C -0.669 175.606 176.519 -0.406 0.000 1.151 2 W CA -0.672 56.253 57.345 -0.700 0.000 1.111 2 W CB 2.162 30.537 29.460 -1.809 0.000 1.449 2 W HN 0.507 nan 8.180 nan 0.000 0.572 3 R N 1.196 121.689 120.500 -0.011 0.000 2.561 3 R HA 0.515 4.854 4.340 -0.001 0.000 0.297 3 R C -0.689 175.798 176.300 0.312 0.000 0.969 3 R CA -0.875 55.289 56.100 0.106 0.000 0.879 3 R CB 2.288 32.615 30.300 0.045 0.000 1.178 3 R HN 0.329 nan 8.270 nan 0.000 0.445 4 I N 3.027 123.765 120.570 0.279 0.000 2.304 4 I HA 0.190 4.359 4.170 -0.001 0.000 0.291 4 I C 0.017 176.213 176.117 0.133 0.000 1.018 4 I CA -0.472 60.977 61.300 0.248 0.000 1.260 4 I CB 1.151 39.274 38.000 0.205 0.000 1.390 4 I HN 0.296 nan 8.210 nan 0.000 0.475 5 E N 7.722 127.996 120.200 0.123 0.000 2.134 5 E HA 0.509 4.859 4.350 -0.001 0.000 0.278 5 E C -0.696 175.945 176.600 0.068 0.000 0.959 5 E CA -0.531 55.919 56.400 0.084 0.000 0.783 5 E CB 2.264 32.013 29.700 0.083 0.000 1.095 5 E HN 0.480 nan 8.360 nan 0.000 0.399 6 L N 2.542 123.802 121.223 0.061 0.000 2.331 6 L HA 0.366 4.705 4.340 -0.001 0.000 0.275 6 L C 1.569 178.480 176.870 0.067 0.000 1.022 6 L CA -0.777 54.099 54.840 0.060 0.000 0.812 6 L CB 1.335 43.435 42.059 0.068 0.000 1.257 6 L HN 0.315 nan 8.230 nan 0.000 0.435 7 K N -0.119 120.324 120.400 0.072 0.000 2.097 7 K HA -0.069 4.250 4.320 -0.001 0.000 0.206 7 K C 0.536 177.206 176.600 0.117 0.000 1.049 7 K CA 1.130 57.467 56.287 0.083 0.000 0.933 7 K CB -0.047 32.502 32.500 0.083 0.000 0.717 7 K HN 0.442 nan 8.250 nan 0.000 0.442 8 H N -0.338 118.749 119.070 0.027 0.000 2.622 8 H HA 0.410 4.966 4.556 -0.001 0.000 0.363 8 H C -1.192 174.164 175.328 0.047 0.000 1.151 8 H CA -0.891 55.184 56.048 0.044 0.000 1.184 8 H CB 1.780 31.560 29.762 0.029 0.000 1.643 8 H HN 0.074 nan 8.280 nan 0.000 0.531 9 A N 3.153 126.046 122.820 0.121 0.000 2.483 9 A HA 0.342 4.661 4.320 -0.001 0.000 0.238 9 A C -0.211 177.550 177.584 0.294 0.000 1.070 9 A CA 0.003 52.145 52.037 0.174 0.000 0.770 9 A CB 0.140 19.194 19.000 0.090 0.000 1.008 9 A HN 0.373 nan 8.150 nan 0.000 0.497 10 V N 3.018 123.037 119.914 0.175 0.000 2.823 10 V HA 0.425 4.545 4.120 -0.001 0.000 0.312 10 V C -0.466 175.720 176.094 0.153 0.000 1.072 10 V CA -1.014 61.364 62.300 0.130 0.000 0.937 10 V CB 1.970 33.848 31.823 0.091 0.000 1.013 10 V HN 0.971 nan 8.190 nan 0.000 0.430 11 N N 5.868 124.646 118.700 0.129 0.000 2.521 11 N HA 0.063 4.802 4.740 -0.001 0.000 0.236 11 N C 0.762 176.403 175.510 0.217 0.000 1.067 11 N CA -0.281 52.877 53.050 0.180 0.000 0.939 11 N CB 0.522 39.106 38.487 0.163 0.000 1.201 11 N HN 1.008 nan 8.380 nan 0.000 0.511 12 W N 4.241 125.586 121.300 0.075 0.000 2.338 12 W HA -0.174 4.485 4.660 -0.001 0.000 0.304 12 W C 1.006 177.608 176.519 0.138 0.000 1.212 12 W CA 1.172 58.572 57.345 0.092 0.000 1.264 12 W CB 0.363 29.897 29.460 0.124 0.000 1.142 12 W HN 0.638 nan 8.180 nan 0.000 0.512 13 E N 0.405 120.782 120.200 0.294 0.000 2.085 13 E HA -0.268 4.082 4.350 -0.001 0.000 0.194 13 E C 2.240 178.924 176.600 0.140 0.000 0.994 13 E CA 1.800 58.317 56.400 0.194 0.000 0.801 13 E CB -0.682 29.144 29.700 0.211 0.000 0.743 13 E HN 0.367 nan 8.360 nan 0.000 0.453 14 L N 0.871 122.199 121.223 0.175 0.000 2.046 14 L HA -0.197 4.142 4.340 -0.001 0.000 0.208 14 L C 2.485 179.504 176.870 0.248 0.000 1.077 14 L CA 0.902 55.898 54.840 0.259 0.000 0.747 14 L CB -0.398 41.877 42.059 0.359 0.000 0.896 14 L HN 0.016 nan 8.230 nan 0.000 0.432 15 K N -0.221 120.157 120.400 -0.037 0.000 2.044 15 K HA -0.179 4.140 4.320 -0.001 0.000 0.210 15 K C 2.021 178.509 176.600 -0.186 0.000 1.049 15 K CA 1.462 57.561 56.287 -0.313 0.000 0.927 15 K CB -0.386 31.764 32.500 -0.584 0.000 0.713 15 K HN 0.245 nan 8.250 nan 0.000 0.443 16 M N 1.031 120.519 119.600 -0.187 0.000 2.296 16 M HA -0.080 4.400 4.480 -0.001 0.000 0.265 16 M C 1.731 178.185 176.300 0.256 0.000 1.064 16 M CA 1.247 56.597 55.300 0.082 0.000 1.109 16 M CB -0.675 31.936 32.600 0.019 0.000 1.396 16 M HN 0.088 nan 8.290 nan 0.000 0.430 17 K N -0.907 119.620 120.400 0.211 0.000 2.280 17 K HA -0.139 4.180 4.320 -0.001 0.000 0.202 17 K C 1.817 178.550 176.600 0.222 0.000 1.047 17 K CA 0.879 57.325 56.287 0.267 0.000 0.942 17 K CB -0.329 32.351 32.500 0.300 0.000 0.739 17 K HN 0.135 nan 8.250 nan 0.000 0.457 18 F N 1.232 121.171 119.950 -0.019 0.000 2.202 18 F HA -0.131 4.395 4.527 -0.001 0.000 0.301 18 F C 0.425 176.079 175.800 -0.243 0.000 1.082 18 F CA 0.920 58.791 58.000 -0.214 0.000 1.313 18 F CB -0.085 38.756 39.000 -0.265 0.000 1.024 18 F HN -0.204 nan 8.300 nan 0.000 0.495 19 F N -0.070 119.968 119.950 0.148 0.000 2.538 19 F HA 0.140 4.666 4.527 -0.001 0.000 0.371 19 F C 1.433 177.274 175.800 0.068 0.000 1.087 19 F CA -0.092 57.982 58.000 0.123 0.000 1.250 19 F CB 0.255 39.365 39.000 0.184 0.000 1.110 19 F HN -0.177 nan 8.300 nan 0.000 0.570 20 V N 1.486 121.544 119.914 0.239 0.000 2.535 20 V HA 0.053 4.172 4.120 -0.001 0.000 0.246 20 V C 0.679 176.848 176.094 0.127 0.000 1.045 20 V CA 0.991 63.381 62.300 0.150 0.000 1.058 20 V CB -0.410 31.523 31.823 0.185 0.000 0.689 20 V HN 0.585 nan 8.190 nan 0.000 0.461 21 L N 1.984 123.276 121.223 0.115 0.000 2.502 21 L HA 0.420 4.759 4.340 -0.001 0.000 0.247 21 L C -1.591 175.320 176.870 0.068 0.000 1.180 21 L CA -1.392 53.486 54.840 0.063 0.000 0.956 21 L CB 1.398 43.455 42.059 -0.003 0.000 1.282 21 L HN 0.126 nan 8.230 nan 0.000 0.470 22 P HA -0.156 nan 4.420 nan 0.000 0.217 22 P C 0.944 178.236 177.300 -0.013 0.000 1.150 22 P CA 1.302 64.443 63.100 0.067 0.000 0.832 22 P CB 0.480 32.261 31.700 0.136 0.000 0.787 23 E N -0.979 119.219 120.200 -0.004 0.000 2.230 23 E HA -0.009 4.341 4.350 -0.001 0.000 0.192 23 E C 0.656 177.210 176.600 -0.077 0.000 0.987 23 E CA -0.149 56.231 56.400 -0.033 0.000 0.841 23 E CB -0.163 29.529 29.700 -0.014 0.000 0.783 23 E HN 0.140 nan 8.360 nan 0.000 0.481 24 L N 2.420 123.595 121.223 -0.080 0.000 2.367 24 L HA 0.186 4.525 4.340 -0.001 0.000 0.275 24 L C -2.551 174.223 176.870 -0.161 0.000 1.129 24 L CA -2.090 52.674 54.840 -0.126 0.000 0.839 24 L CB 0.569 42.570 42.059 -0.096 0.000 1.133 24 L HN -0.278 nan 8.230 nan 0.000 0.453 25 P HA 0.150 nan 4.420 nan 0.000 0.264 25 P C -0.221 176.990 177.300 -0.148 0.000 1.236 25 P CA 0.124 63.053 63.100 -0.284 0.000 0.811 25 P CB 0.197 31.467 31.700 -0.717 0.000 0.840 26 T N 0.371 114.897 114.554 -0.046 0.000 3.132 26 T HA 0.208 4.557 4.350 -0.001 0.000 0.274 26 T C -1.506 173.293 174.700 0.164 0.000 1.011 26 T CA -0.584 61.538 62.100 0.037 0.000 0.899 26 T CB -0.357 68.532 68.868 0.035 0.000 1.089 26 T HN 0.202 nan 8.240 nan 0.000 0.543 27 P HA 0.224 nan 4.420 nan 0.000 0.251 27 P C -0.517 176.806 177.300 0.039 0.000 1.223 27 P CA 0.114 63.291 63.100 0.128 0.000 0.796 27 P CB -0.131 31.695 31.700 0.212 0.000 1.068 28 D N 0.181 120.587 120.400 0.009 0.000 2.424 28 D HA 0.212 4.851 4.640 -0.001 0.000 0.244 28 D C -0.069 176.085 176.300 -0.243 0.000 1.134 28 D CA 0.281 54.176 54.000 -0.175 0.000 0.881 28 D CB 0.857 41.562 40.800 -0.158 0.000 1.191 28 D HN -0.146 nan 8.370 nan 0.000 0.445 29 V N 2.567 122.289 119.914 -0.321 0.000 2.540 29 V HA 0.397 4.516 4.120 -0.001 0.000 0.302 29 V C -0.317 175.646 176.094 -0.218 0.000 1.035 29 V CA -0.811 61.354 62.300 -0.225 0.000 0.873 29 V CB 2.007 33.744 31.823 -0.144 0.000 0.992 29 V HN 0.284 nan 8.190 nan 0.000 0.428 30 V N 4.336 124.189 119.914 -0.102 0.000 2.409 30 V HA 0.566 4.685 4.120 -0.001 0.000 0.291 30 V C -0.367 175.769 176.094 0.070 0.000 1.020 30 V CA -0.499 61.830 62.300 0.049 0.000 0.848 30 V CB 1.621 33.519 31.823 0.124 0.000 0.990 30 V HN 0.947 nan 8.190 nan 0.000 0.430 31 E N 2.213 122.472 120.200 0.098 0.000 2.274 31 E HA 0.444 4.793 4.350 -0.001 0.000 0.269 31 E C -0.293 176.367 176.600 0.101 0.000 0.891 31 E CA -0.524 55.918 56.400 0.071 0.000 0.784 31 E CB 1.856 31.568 29.700 0.019 0.000 1.225 31 E HN 0.719 nan 8.360 nan 0.000 0.412 32 S N 2.146 117.906 115.700 0.100 0.000 3.559 32 S HA -0.242 4.227 4.470 -0.001 0.000 0.369 32 S C 1.017 175.715 174.600 0.163 0.000 0.987 32 S CA 0.829 59.091 58.200 0.104 0.000 1.187 32 S CB -1.377 61.857 63.200 0.055 0.000 0.914 32 S HN 1.173 nan 8.310 nan 0.000 0.480 33 G N -1.746 107.205 108.800 0.251 0.000 2.168 33 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.263 33 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.263 33 G C 0.065 175.315 174.900 0.583 0.000 0.977 33 G CA 0.147 45.501 45.100 0.424 0.000 0.659 33 G HN 1.321 nan 8.290 nan 0.000 0.533 34 V N 0.207 120.376 119.914 0.425 0.000 2.357 34 V HA 0.607 4.726 4.120 -0.001 0.000 0.284 34 V C 0.085 176.481 176.094 0.503 0.000 1.018 34 V CA -0.885 61.704 62.300 0.481 0.000 0.841 34 V CB 1.402 33.374 31.823 0.248 0.000 0.991 34 V HN 0.387 nan 8.190 nan 0.000 0.437 35 W N 7.613 129.217 121.300 0.506 0.000 2.376 35 W HA 0.706 5.365 4.660 -0.001 0.000 0.322 35 W C 0.200 176.910 176.519 0.318 0.000 1.160 35 W CA -0.520 57.042 57.345 0.363 0.000 1.218 35 W CB 0.735 30.496 29.460 0.501 0.000 1.205 35 W HN 0.661 nan 8.180 nan 0.000 0.559 36 R N 4.955 124.994 120.500 -0.768 0.000 2.663 36 R HA 0.802 5.141 4.340 -0.001 0.000 0.267 36 R C -1.521 174.229 176.300 -0.916 0.000 1.038 36 R CA -1.202 54.446 56.100 -0.755 0.000 0.886 36 R CB 1.843 31.954 30.300 -0.314 0.000 1.249 36 R HN 0.811 nan 8.270 nan 0.000 0.463 37 R N 0.542 120.730 120.500 -0.520 0.000 2.747 37 R HA 0.725 5.064 4.340 -0.001 0.000 0.272 37 R C -1.721 174.661 176.300 0.137 0.000 1.032 37 R CA -0.830 55.178 56.100 -0.154 0.000 0.896 37 R CB 1.281 31.464 30.300 -0.196 0.000 1.253 37 R HN 0.671 nan 8.270 nan 0.000 0.461 38 A N 1.457 124.359 122.820 0.137 0.000 2.301 38 A HA 0.649 4.968 4.320 -0.001 0.000 0.298 38 A C 0.058 177.681 177.584 0.065 0.000 1.185 38 A CA -0.854 51.239 52.037 0.094 0.000 0.830 38 A CB 0.014 19.064 19.000 0.083 0.000 1.112 38 A HN 0.674 nan 8.150 nan 0.000 0.508 39 I N 0.153 120.743 120.570 0.034 0.000 2.603 39 I HA 0.694 4.863 4.170 -0.001 0.000 0.300 39 I C -0.664 175.458 176.117 0.009 0.000 1.017 39 I CA -1.124 60.192 61.300 0.026 0.000 1.098 39 I CB 2.034 40.036 38.000 0.003 0.000 1.279 39 I HN 0.219 nan 8.210 nan 0.000 0.437 40 V N 5.954 125.881 119.914 0.022 0.000 2.488 40 V HA 0.324 4.443 4.120 -0.001 0.000 0.277 40 V C -0.184 175.900 176.094 -0.017 0.000 1.046 40 V CA -0.179 62.127 62.300 0.010 0.000 0.986 40 V CB 0.936 32.778 31.823 0.032 0.000 0.989 40 V HN 0.567 nan 8.190 nan 0.000 0.475 41 L N 4.861 126.066 121.223 -0.030 0.000 2.441 41 L HA 0.557 4.896 4.340 -0.001 0.000 0.270 41 L C -0.115 176.733 176.870 -0.037 0.000 0.973 41 L CA -0.023 54.786 54.840 -0.052 0.000 0.842 41 L CB 1.384 43.392 42.059 -0.085 0.000 1.239 41 L HN 0.737 nan 8.230 nan 0.000 0.406 42 D N 4.375 124.754 120.400 -0.036 0.000 2.689 42 D HA -0.165 4.474 4.640 -0.001 0.000 0.237 42 D C 1.089 177.379 176.300 -0.016 0.000 1.148 42 D CA 1.847 55.832 54.000 -0.025 0.000 0.656 42 D CB -0.883 39.902 40.800 -0.024 0.000 1.050 42 D HN 1.331 nan 8.370 nan 0.000 0.426 43 G N -0.007 108.785 108.800 -0.014 0.000 2.155 43 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.257 43 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.257 43 G C 0.139 175.035 174.900 -0.006 0.000 0.983 43 G CA 1.136 46.230 45.100 -0.009 0.000 0.676 43 G HN 0.971 nan 8.290 nan 0.000 0.528 44 R N -1.268 119.228 120.500 -0.008 0.000 2.740 44 R HA 0.847 5.186 4.340 -0.001 0.000 0.273 44 R C -0.260 176.034 176.300 -0.009 0.000 0.998 44 R CA -0.427 55.669 56.100 -0.007 0.000 0.900 44 R CB 0.616 30.911 30.300 -0.009 0.000 1.223 44 R HN 1.185 nan 8.270 nan 0.000 0.466 45 A N 1.593 124.408 122.820 -0.008 0.000 2.409 45 A HA 0.551 4.871 4.320 -0.001 0.000 0.267 45 A C 0.162 177.720 177.584 -0.043 0.000 1.127 45 A CA -0.208 51.822 52.037 -0.012 0.000 0.795 45 A CB 0.038 19.040 19.000 0.003 0.000 1.061 45 A HN 0.926 nan 8.150 nan 0.000 0.502 46 V N 0.135 120.015 119.914 -0.056 0.000 2.815 46 V HA 0.892 5.011 4.120 -0.001 0.000 0.314 46 V C 0.356 176.339 176.094 -0.186 0.000 1.064 46 V CA -0.606 61.625 62.300 -0.115 0.000 0.952 46 V CB 1.216 33.014 31.823 -0.040 0.000 1.020 46 V HN 1.430 nan 8.190 nan 0.000 0.439 47 A N 2.656 125.213 122.820 -0.438 0.000 2.363 47 A HA 0.742 5.061 4.320 -0.001 0.000 0.270 47 A C -0.279 177.015 177.584 -0.482 0.000 1.121 47 A CA -0.296 51.245 52.037 -0.827 0.000 0.800 47 A CB 0.949 18.958 19.000 -1.651 0.000 1.052 47 A HN 1.888 nan 8.150 nan 0.000 0.493 48 V N 4.826 124.672 119.914 -0.113 0.000 2.733 48 V HA 0.767 4.886 4.120 -0.001 0.000 0.306 48 V C -0.684 175.700 176.094 0.484 0.000 1.084 48 V CA -0.606 61.845 62.300 0.252 0.000 0.905 48 V CB 1.799 33.817 31.823 0.326 0.000 1.010 48 V HN 1.152 nan 8.190 nan 0.000 0.424 49 M N 5.689 125.650 119.600 0.601 0.000 2.550 49 M HA 1.036 5.515 4.480 -0.001 0.000 0.292 49 M C -1.046 175.664 176.300 0.683 0.000 1.221 49 M CA -0.639 55.056 55.300 0.659 0.000 0.873 49 M CB 2.323 35.334 32.600 0.685 0.000 1.727 49 M HN 0.892 nan 8.290 nan 0.000 0.459 50 A N 1.934 125.228 122.820 0.791 0.000 2.549 50 A HA 0.949 5.269 4.320 -0.001 0.000 0.297 50 A C -1.949 175.865 177.584 0.384 0.000 1.061 50 A CA -0.620 51.702 52.037 0.475 0.000 0.690 50 A CB 1.449 20.761 19.000 0.519 0.000 1.287 50 A HN 1.332 nan 8.150 nan 0.000 0.402 51 Y N -0.948 119.259 120.300 -0.156 0.000 2.620 51 Y HA 0.757 5.306 4.550 -0.001 0.000 0.331 51 Y C -3.309 172.192 175.900 -0.666 0.000 1.173 51 Y CA -2.517 55.258 58.100 -0.543 0.000 1.076 51 Y CB 1.092 39.483 38.460 -0.114 0.000 1.336 51 Y HN 0.459 nan 8.280 nan 0.000 0.459 52 P HA 0.203 nan 4.420 nan 0.000 0.284 52 P C -0.355 176.909 177.300 -0.060 0.000 1.253 52 P CA -0.010 62.857 63.100 -0.389 0.000 0.800 52 P CB 2.529 34.036 31.700 -0.321 0.000 0.961 53 E N 1.646 121.814 120.200 -0.054 0.000 2.166 53 E HA 0.027 4.376 4.350 -0.001 0.000 0.192 53 E C 0.252 176.868 176.600 0.027 0.000 0.967 53 E CA 0.412 56.828 56.400 0.027 0.000 0.840 53 E CB 0.398 30.101 29.700 0.004 0.000 0.795 53 E HN 0.613 nan 8.360 nan 0.000 0.470 54 S N -1.326 114.382 115.700 0.013 0.000 2.672 54 S HA 0.057 4.526 4.470 -0.001 0.000 0.271 54 S C 0.675 175.299 174.600 0.041 0.000 1.171 54 S CA -0.338 57.882 58.200 0.032 0.000 0.817 54 S CB 0.910 64.128 63.200 0.031 0.000 1.150 54 S HN 0.253 nan 8.310 nan 0.000 0.478 55 E N 0.720 120.956 120.200 0.060 0.000 2.219 55 E HA -0.177 4.172 4.350 -0.001 0.000 0.198 55 E C 1.271 177.917 176.600 0.077 0.000 0.998 55 E CA 1.069 57.517 56.400 0.081 0.000 0.818 55 E CB -0.296 29.454 29.700 0.082 0.000 0.741 55 E HN 0.600 nan 8.360 nan 0.000 0.477 56 R N 0.061 120.594 120.500 0.056 0.000 2.543 56 R HA 0.212 4.551 4.340 -0.001 0.000 0.323 56 R C -0.474 175.853 176.300 0.044 0.000 1.002 56 R CA 0.062 56.196 56.100 0.057 0.000 1.106 56 R CB 1.291 31.620 30.300 0.050 0.000 1.280 56 R HN -0.028 nan 8.270 nan 0.000 0.549 57 T N 1.633 116.202 114.554 0.024 0.000 2.881 57 T HA 0.411 4.760 4.350 -0.001 0.000 0.291 57 T C -0.649 174.021 174.700 -0.050 0.000 0.990 57 T CA -0.495 61.609 62.100 0.006 0.000 0.976 57 T CB 1.881 70.752 68.868 0.006 0.000 0.970 57 T HN -0.086 nan 8.240 nan 0.000 0.438 58 I N 3.680 124.218 120.570 -0.052 0.000 2.339 58 I HA 0.385 4.554 4.170 -0.001 0.000 0.290 58 I C 0.222 176.252 176.117 -0.144 0.000 0.994 58 I CA -1.024 60.179 61.300 -0.161 0.000 1.191 58 I CB 1.334 39.267 38.000 -0.112 0.000 1.343 58 I HN 0.325 nan 8.210 nan 0.000 0.458 59 V N 7.266 126.971 119.914 -0.349 0.000 2.546 59 V HA 0.355 4.474 4.120 -0.001 0.000 0.284 59 V C 0.252 176.150 176.094 -0.328 0.000 1.050 59 V CA -0.507 61.563 62.300 -0.384 0.000 0.981 59 V CB 1.951 33.392 31.823 -0.637 0.000 0.990 59 V HN 0.448 nan 8.190 nan 0.000 0.474 60 V N 4.950 124.858 119.914 -0.010 0.000 2.487 60 V HA 0.486 4.605 4.120 -0.001 0.000 0.298 60 V C -0.184 176.121 176.094 0.353 0.000 1.028 60 V CA -0.697 61.753 62.300 0.250 0.000 0.860 60 V CB 1.736 33.859 31.823 0.500 0.000 0.991 60 V HN 0.937 nan 8.190 nan 0.000 0.427 61 E N 2.328 122.775 120.200 0.411 0.000 2.227 61 E HA 0.841 5.190 4.350 -0.001 0.000 0.268 61 E C 0.007 176.812 176.600 0.342 0.000 0.907 61 E CA -0.620 56.046 56.400 0.443 0.000 0.786 61 E CB 2.720 32.737 29.700 0.529 0.000 1.191 61 E HN 0.917 nan 8.360 nan 0.000 0.411 62 G N 1.118 109.890 108.800 -0.047 0.000 2.349 62 G HA2 0.089 4.048 3.960 -0.001 0.000 0.294 62 G HA3 0.089 4.048 3.960 -0.001 0.000 0.294 62 G C -0.893 173.225 174.900 -1.303 0.000 1.380 62 G CA -0.711 43.887 45.100 -0.836 0.000 0.811 62 G HN 0.524 nan 8.290 nan 0.000 0.519 63 N N -0.698 117.161 118.700 -1.402 0.000 2.273 63 N HA 0.226 4.965 4.740 -0.001 0.000 0.231 63 N C 0.241 175.467 175.510 -0.473 0.000 1.134 63 N CA -0.535 51.907 53.050 -1.012 0.000 0.856 63 N CB -0.283 37.428 38.487 -1.293 0.000 1.068 63 N HN 0.480 nan 8.380 nan 0.000 0.510 64 F N 0.096 119.883 119.950 -0.271 0.000 2.399 64 F HA 0.572 5.099 4.527 -0.001 0.000 0.313 64 F C 0.620 176.394 175.800 -0.044 0.000 1.202 64 F CA -1.113 56.790 58.000 -0.162 0.000 1.192 64 F CB 0.328 39.212 39.000 -0.192 0.000 1.256 64 F HN -0.263 nan 8.300 nan 0.000 0.558 65 E N 0.610 120.943 120.200 0.221 0.000 2.349 65 E HA 0.094 4.443 4.350 -0.001 0.000 0.262 65 E C 0.518 177.296 176.600 0.296 0.000 1.088 65 E CA -0.311 56.199 56.400 0.184 0.000 0.899 65 E CB 0.427 30.204 29.700 0.128 0.000 1.044 65 E HN 0.611 nan 8.360 nan 0.000 0.420 66 N N 1.249 120.127 118.700 0.296 0.000 2.166 66 N HA -0.172 4.567 4.740 -0.001 0.000 0.186 66 N C 1.608 177.295 175.510 0.294 0.000 1.019 66 N CA 1.017 54.301 53.050 0.390 0.000 0.856 66 N CB -0.165 38.513 38.487 0.319 0.000 0.993 66 N HN 0.453 nan 8.380 nan 0.000 0.426 67 R N 0.888 121.505 120.500 0.194 0.000 2.280 67 R HA 0.078 4.417 4.340 -0.001 0.000 0.207 67 R C 0.903 177.257 176.300 0.089 0.000 1.043 67 R CA 0.963 57.141 56.100 0.131 0.000 1.006 67 R CB -0.176 30.177 30.300 0.088 0.000 0.885 67 R HN 0.239 nan 8.270 nan 0.000 0.467 68 E N 0.220 120.484 120.200 0.106 0.000 2.474 68 E HA -0.058 4.291 4.350 -0.001 0.000 0.195 68 E C 1.019 177.535 176.600 -0.139 0.000 1.039 68 E CA -0.195 56.196 56.400 -0.015 0.000 0.881 68 E CB -0.072 29.629 29.700 0.002 0.000 0.970 68 E HN 0.461 nan 8.360 nan 0.000 0.486 69 W N 2.245 123.403 121.300 -0.235 0.000 2.335 69 W HA -0.268 4.392 4.660 -0.001 0.000 0.311 69 W C 1.708 178.031 176.519 -0.326 0.000 1.213 69 W CA 1.598 58.688 57.345 -0.424 0.000 1.274 69 W CB 0.180 29.367 29.460 -0.454 0.000 1.148 69 W HN 0.052 nan 8.180 nan 0.000 0.498 70 E N 1.062 120.988 120.200 -0.456 0.000 2.085 70 E HA -0.179 4.170 4.350 -0.001 0.000 0.194 70 E C 2.242 178.547 176.600 -0.492 0.000 0.994 70 E CA 2.322 58.391 56.400 -0.551 0.000 0.801 70 E CB -0.842 28.700 29.700 -0.263 0.000 0.743 70 E HN 0.247 nan 8.360 nan 0.000 0.453 71 A N -0.015 122.585 122.820 -0.365 0.000 1.858 71 A HA -0.160 4.159 4.320 -0.001 0.000 0.216 71 A C 2.577 179.920 177.584 -0.402 0.000 1.190 71 A CA 1.818 53.666 52.037 -0.316 0.000 0.617 71 A CB -0.922 17.938 19.000 -0.234 0.000 0.827 71 A HN 0.186 nan 8.150 nan 0.000 0.443 72 V N 0.203 119.788 119.914 -0.547 0.000 2.287 72 V HA -0.288 3.831 4.120 -0.001 0.000 0.248 72 V C 2.685 178.456 176.094 -0.538 0.000 1.053 72 V CA 2.398 64.344 62.300 -0.590 0.000 1.027 72 V CB -0.838 30.395 31.823 -0.985 0.000 0.646 72 V HN 0.687 nan 8.190 nan 0.000 0.447 73 R N 0.082 120.042 120.500 -0.900 0.000 2.083 73 R HA -0.243 4.096 4.340 -0.001 0.000 0.237 73 R C 2.522 178.546 176.300 -0.460 0.000 1.137 73 R CA 2.257 57.813 56.100 -0.907 0.000 0.951 73 R CB -0.357 29.001 30.300 -1.570 0.000 0.851 73 R HN 0.444 nan 8.270 nan 0.000 0.434 74 R N 0.740 120.992 120.500 -0.413 0.000 2.080 74 R HA -0.171 4.168 4.340 -0.001 0.000 0.236 74 R C 2.124 178.317 176.300 -0.178 0.000 1.137 74 R CA 2.214 58.162 56.100 -0.252 0.000 0.943 74 R CB -0.082 30.083 30.300 -0.225 0.000 0.846 74 R HN 0.219 nan 8.270 nan 0.000 0.431 75 K N 0.181 120.471 120.400 -0.183 0.000 2.063 75 K HA -0.150 4.169 4.320 -0.001 0.000 0.208 75 K C 2.164 178.739 176.600 -0.042 0.000 1.048 75 K CA 1.674 57.898 56.287 -0.104 0.000 0.928 75 K CB -0.168 32.259 32.500 -0.122 0.000 0.713 75 K HN 0.241 nan 8.250 nan 0.000 0.442 76 L N 0.419 121.599 121.223 -0.072 0.000 2.072 76 L HA -0.155 4.184 4.340 -0.001 0.000 0.205 76 L C 2.375 179.232 176.870 -0.022 0.000 1.079 76 L CA 0.714 55.547 54.840 -0.011 0.000 0.752 76 L CB -0.475 41.594 42.059 0.016 0.000 0.906 76 L HN -0.014 nan 8.230 nan 0.000 0.436 77 V N 0.351 120.224 119.914 -0.070 0.000 2.287 77 V HA -0.335 3.784 4.120 -0.001 0.000 0.248 77 V C 2.532 178.573 176.094 -0.089 0.000 1.053 77 V CA 2.283 64.536 62.300 -0.078 0.000 1.027 77 V CB -0.473 31.290 31.823 -0.100 0.000 0.646 77 V HN 0.558 nan 8.190 nan 0.000 0.447 78 E N -0.905 119.252 120.200 -0.070 0.000 2.072 78 E HA -0.263 4.086 4.350 -0.001 0.000 0.191 78 E C 2.239 178.810 176.600 -0.049 0.000 0.985 78 E CA 1.513 57.872 56.400 -0.067 0.000 0.801 78 E CB -0.313 29.362 29.700 -0.042 0.000 0.750 78 E HN 0.679 nan 8.360 nan 0.000 0.452 79 Y N 0.946 121.177 120.300 -0.115 0.000 2.163 79 Y HA -0.068 4.481 4.550 -0.001 0.000 0.288 79 Y C 1.842 177.646 175.900 -0.159 0.000 1.136 79 Y CA 1.550 59.594 58.100 -0.092 0.000 1.147 79 Y CB -0.006 38.429 38.460 -0.041 0.000 0.987 79 Y HN 0.028 nan 8.280 nan 0.000 0.509 80 L N -0.283 120.831 121.223 -0.181 0.000 2.492 80 L HA 0.176 4.516 4.340 -0.001 0.000 0.223 80 L C 1.320 177.955 176.870 -0.391 0.000 1.132 80 L CA 0.593 55.229 54.840 -0.341 0.000 0.850 80 L CB -0.704 41.227 42.059 -0.213 0.000 0.966 80 L HN 0.440 nan 8.230 nan 0.000 0.454 81 G N 0.916 109.517 108.800 -0.332 0.000 2.353 81 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.294 81 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.294 81 G C 0.436 175.159 174.900 -0.294 0.000 1.077 81 G CA 0.036 44.919 45.100 -0.361 0.000 1.098 81 G HN 0.335 nan 8.290 nan 0.000 0.511 82 L N -0.818 120.293 121.223 -0.187 0.000 2.592 82 L HA 0.169 4.508 4.340 -0.001 0.000 0.227 82 L C 1.471 178.272 176.870 -0.115 0.000 1.127 82 L CA -0.053 54.714 54.840 -0.122 0.000 0.884 82 L CB -0.130 41.903 42.059 -0.044 0.000 1.065 82 L HN 0.381 nan 8.230 nan 0.000 0.457 83 Q N 0.651 120.366 119.800 -0.142 0.000 2.395 83 Q HA 0.016 4.355 4.340 -0.001 0.000 0.271 83 Q C 0.416 176.326 176.000 -0.150 0.000 1.026 83 Q CA -0.100 55.629 55.803 -0.122 0.000 0.900 83 Q CB -0.002 28.666 28.738 -0.117 0.000 1.266 83 Q HN -0.013 nan 8.270 nan 0.000 0.430 84 N N 3.165 121.799 118.700 -0.111 0.000 2.332 84 N HA -0.073 4.666 4.740 -0.001 0.000 0.274 84 N C -1.843 173.520 175.510 -0.244 0.000 1.351 84 N CA -0.715 52.255 53.050 -0.133 0.000 0.875 84 N CB 0.595 39.052 38.487 -0.049 0.000 1.140 84 N HN 0.428 nan 8.380 nan 0.000 0.489 85 P HA 0.031 nan 4.420 nan 0.000 0.255 85 P C 0.802 177.689 177.300 -0.689 0.000 1.248 85 P CA 0.198 62.858 63.100 -0.732 0.000 0.807 85 P CB 0.386 31.331 31.700 -1.258 0.000 1.150 86 E N 1.441 121.432 120.200 -0.349 0.000 2.058 86 E HA -0.235 4.114 4.350 -0.001 0.000 0.194 86 E C 1.886 178.455 176.600 -0.052 0.000 0.997 86 E CA 1.168 57.521 56.400 -0.078 0.000 0.801 86 E CB -0.092 29.656 29.700 0.079 0.000 0.746 86 E HN 0.261 nan 8.360 nan 0.000 0.450 87 E N 0.099 120.260 120.200 -0.066 0.000 2.072 87 E HA -0.188 4.161 4.350 -0.001 0.000 0.191 87 E C 2.370 178.793 176.600 -0.296 0.000 0.985 87 E CA 0.817 57.210 56.400 -0.011 0.000 0.801 87 E CB -0.108 29.694 29.700 0.170 0.000 0.750 87 E HN 0.237 nan 8.360 nan 0.000 0.452 88 L N 0.612 121.464 121.223 -0.619 0.000 1.990 88 L HA -0.242 4.097 4.340 -0.001 0.000 0.213 88 L C 2.127 178.736 176.870 -0.436 0.000 1.072 88 L CA 1.855 56.049 54.840 -1.077 0.000 0.755 88 L CB -0.860 40.757 42.059 -0.738 0.000 0.889 88 L HN 0.212 nan 8.230 nan 0.000 0.432 89 Y N 0.225 120.374 120.300 -0.252 0.000 2.181 89 Y HA -0.150 4.400 4.550 -0.001 0.000 0.288 89 Y C 2.827 178.679 175.900 -0.079 0.000 1.146 89 Y CA 1.279 59.314 58.100 -0.108 0.000 1.164 89 Y CB -0.801 37.676 38.460 0.027 0.000 0.982 89 Y HN 0.239 nan 8.280 nan 0.000 0.515 90 R N -1.090 119.468 120.500 0.096 0.000 2.091 90 R HA -0.224 4.115 4.340 -0.001 0.000 0.238 90 R C 2.267 178.584 176.300 0.028 0.000 1.136 90 R CA 1.869 58.003 56.100 0.056 0.000 0.959 90 R CB -0.911 29.430 30.300 0.068 0.000 0.856 90 R HN 0.325 nan 8.270 nan 0.000 0.437 91 F N 1.249 121.106 119.950 -0.155 0.000 2.102 91 F HA -0.187 4.339 4.527 -0.001 0.000 0.298 91 F C 2.290 178.031 175.800 -0.100 0.000 1.105 91 F CA 1.595 59.523 58.000 -0.122 0.000 1.239 91 F CB -0.116 38.746 39.000 -0.230 0.000 0.991 91 F HN -0.100 nan 8.300 nan 0.000 0.474 92 M N -0.103 119.518 119.600 0.035 0.000 2.149 92 M HA -0.234 4.246 4.480 -0.001 0.000 0.261 92 M C 1.541 177.782 176.300 -0.098 0.000 1.064 92 M CA 1.640 56.917 55.300 -0.038 0.000 1.102 92 M CB -0.656 31.901 32.600 -0.071 0.000 1.369 92 M HN 0.031 nan 8.290 nan 0.000 0.408 93 D N 0.409 120.759 120.400 -0.083 0.000 2.265 93 D HA -0.096 4.543 4.640 -0.001 0.000 0.208 93 D C 1.863 178.092 176.300 -0.118 0.000 0.977 93 D CA 1.245 55.191 54.000 -0.090 0.000 0.871 93 D CB -0.363 40.401 40.800 -0.060 0.000 0.925 93 D HN 0.472 nan 8.370 nan 0.000 0.485 94 G N -0.681 108.008 108.800 -0.185 0.000 2.985 94 G HA2 -0.066 3.894 3.960 -0.001 0.000 0.209 94 G HA3 -0.066 3.894 3.960 -0.001 0.000 0.209 94 G C 0.193 174.971 174.900 -0.205 0.000 1.165 94 G CA -0.140 44.831 45.100 -0.215 0.000 0.776 94 G HN 0.123 nan 8.290 nan 0.000 0.541 95 D N -0.377 119.927 120.400 -0.159 0.000 2.629 95 D HA 0.169 4.809 4.640 -0.001 0.000 0.250 95 D C 0.444 176.719 176.300 -0.041 0.000 1.126 95 D CA -0.469 53.495 54.000 -0.060 0.000 0.852 95 D CB 1.700 42.514 40.800 0.024 0.000 1.335 95 D HN -0.158 nan 8.370 nan 0.000 0.518 96 E N 2.360 122.542 120.200 -0.031 0.000 2.085 96 E HA -0.161 4.188 4.350 -0.001 0.000 0.194 96 E C 1.471 178.013 176.600 -0.097 0.000 0.994 96 E CA 1.118 57.480 56.400 -0.062 0.000 0.801 96 E CB 0.225 29.891 29.700 -0.057 0.000 0.743 96 E HN 0.468 nan 8.360 nan 0.000 0.453 97 K N 0.620 120.950 120.400 -0.118 0.000 2.103 97 K HA 0.007 4.326 4.320 -0.001 0.000 0.204 97 K C 2.420 178.915 176.600 -0.175 0.000 1.052 97 K CA 0.440 56.577 56.287 -0.249 0.000 0.945 97 K CB -0.499 31.617 32.500 -0.639 0.000 0.722 97 K HN 0.197 nan 8.250 nan 0.000 0.443 98 L N 0.575 121.765 121.223 -0.054 0.000 2.083 98 L HA -0.090 4.249 4.340 -0.001 0.000 0.209 98 L C 2.799 179.598 176.870 -0.120 0.000 1.083 98 L CA 1.045 55.838 54.840 -0.079 0.000 0.752 98 L CB -0.426 41.620 42.059 -0.021 0.000 0.899 98 L HN 0.198 nan 8.230 nan 0.000 0.433 99 R N 0.498 120.934 120.500 -0.106 0.000 2.081 99 R HA -0.183 4.156 4.340 -0.001 0.000 0.235 99 R C 2.319 178.544 176.300 -0.124 0.000 1.131 99 R CA 1.589 57.622 56.100 -0.111 0.000 0.960 99 R CB -0.153 30.086 30.300 -0.101 0.000 0.856 99 R HN 0.276 nan 8.270 nan 0.000 0.436 100 M N 0.161 119.678 119.600 -0.138 0.000 2.086 100 M HA -0.180 4.299 4.480 -0.001 0.000 0.261 100 M C 2.197 178.398 176.300 -0.166 0.000 1.067 100 M CA 1.189 56.397 55.300 -0.153 0.000 1.116 100 M CB -0.244 32.256 32.600 -0.165 0.000 1.348 100 M HN 0.178 nan 8.290 nan 0.000 0.407 101 L N 0.708 121.829 121.223 -0.171 0.000 2.042 101 L HA -0.212 4.127 4.340 -0.001 0.000 0.210 101 L C 2.372 179.279 176.870 0.061 0.000 1.076 101 L CA 1.912 56.697 54.840 -0.091 0.000 0.749 101 L CB -0.719 41.273 42.059 -0.111 0.000 0.893 101 L HN 0.236 nan 8.230 nan 0.000 0.432 102 K N -1.010 119.366 120.400 -0.040 0.000 2.057 102 K HA -0.181 4.139 4.320 -0.001 0.000 0.207 102 K C 1.838 178.491 176.600 0.088 0.000 1.049 102 K CA 1.582 57.881 56.287 0.020 0.000 0.931 102 K CB -0.075 32.373 32.500 -0.087 0.000 0.714 102 K HN 0.365 nan 8.250 nan 0.000 0.440 103 N N 0.914 119.590 118.700 -0.040 0.000 2.188 103 N HA -0.156 4.584 4.740 -0.001 0.000 0.184 103 N C 1.829 177.296 175.510 -0.072 0.000 1.018 103 N CA 0.940 53.948 53.050 -0.070 0.000 0.858 103 N CB -0.244 38.161 38.487 -0.137 0.000 0.989 103 N HN 0.296 nan 8.380 nan 0.000 0.426 104 R N 0.071 120.455 120.500 -0.193 0.000 2.073 104 R HA -0.040 4.300 4.340 -0.001 0.000 0.234 104 R C 0.277 176.280 176.300 -0.494 0.000 1.134 104 R CA 1.310 57.130 56.100 -0.468 0.000 0.952 104 R CB -0.086 29.744 30.300 -0.782 0.000 0.850 104 R HN 0.063 nan 8.270 nan 0.000 0.433 105 F N -0.256 119.807 119.950 0.188 0.000 2.923 105 F HA 0.204 4.731 4.527 -0.001 0.000 0.314 105 F C -0.530 175.456 175.800 0.310 0.000 1.196 105 F CA -1.173 56.957 58.000 0.216 0.000 1.320 105 F CB -0.364 38.707 39.000 0.119 0.000 0.953 105 F HN -0.055 nan 8.300 nan 0.000 0.505 106 Y N 1.409 121.840 120.300 0.219 0.000 2.721 106 Y HA 0.323 4.873 4.550 -0.001 0.000 0.329 106 Y C 1.320 177.354 175.900 0.225 0.000 1.211 106 Y CA 1.061 59.237 58.100 0.126 0.000 1.512 106 Y CB 0.410 38.847 38.460 -0.038 0.000 1.249 106 Y HN 0.520 nan 8.280 nan 0.000 0.549 107 G N 4.434 112.937 108.800 -0.495 0.000 2.195 107 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.224 107 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.224 107 G C 0.772 175.732 174.900 0.100 0.000 0.990 107 G CA 0.234 45.230 45.100 -0.173 0.000 0.639 107 G HN 0.714 nan 8.290 nan 0.000 0.514 108 F N 1.958 121.958 119.950 0.083 0.000 2.234 108 F HA 0.315 4.841 4.527 -0.001 0.000 0.299 108 F C 2.142 177.935 175.800 -0.012 0.000 1.087 108 F CA 2.933 60.928 58.000 -0.009 0.000 1.340 108 F CB -0.061 38.811 39.000 -0.213 0.000 1.031 108 F HN 1.209 nan 8.300 nan 0.000 0.500 109 G N 0.869 109.808 108.800 0.232 0.000 2.528 109 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.262 109 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.262 109 G C -0.035 174.834 174.900 -0.051 0.000 1.200 109 G CA 0.020 45.056 45.100 -0.107 0.000 0.951 109 G HN 0.491 nan 8.290 nan 0.000 0.566 110 R N 0.512 120.869 120.500 -0.239 0.000 2.543 110 R HA 0.610 4.949 4.340 -0.001 0.000 0.268 110 R C 0.781 176.883 176.300 -0.331 0.000 1.067 110 R CA -0.083 55.900 56.100 -0.195 0.000 1.142 110 R CB 0.832 31.000 30.300 -0.220 0.000 1.110 110 R HN 1.097 nan 8.270 nan 0.000 0.549 111 A N 0.969 123.532 122.820 -0.429 0.000 2.462 111 A HA 0.353 4.672 4.320 -0.001 0.000 0.243 111 A C 0.675 177.743 177.584 -0.861 0.000 1.076 111 A CA 0.302 51.717 52.037 -1.036 0.000 0.773 111 A CB 0.312 18.413 19.000 -1.499 0.000 1.010 111 A HN 0.826 nan 8.150 nan 0.000 0.493 112 G N 0.445 108.703 108.800 -0.904 0.000 2.975 112 G HA2 0.546 4.506 3.960 -0.001 0.000 0.159 112 G HA3 0.546 4.506 3.960 -0.001 0.000 0.159 112 G C -0.150 174.524 174.900 -0.377 0.000 1.525 112 G CA -0.558 44.218 45.100 -0.539 0.000 1.075 112 G HN 0.722 nan 8.290 nan 0.000 0.574 113 L N -0.491 120.586 121.223 -0.243 0.000 2.359 113 L HA 0.345 4.684 4.340 -0.001 0.000 0.256 113 L C 1.195 178.033 176.870 -0.053 0.000 1.026 113 L CA -0.750 54.082 54.840 -0.012 0.000 0.828 113 L CB 2.471 44.565 42.059 0.060 0.000 1.406 113 L HN 0.755 nan 8.230 nan 0.000 0.413 114 M N -0.423 119.244 119.600 0.112 0.000 2.541 114 M HA 0.235 4.714 4.480 -0.001 0.000 0.252 114 M C 0.039 176.500 176.300 0.269 0.000 1.125 114 M CA 0.346 55.730 55.300 0.140 0.000 1.091 114 M CB 0.350 33.002 32.600 0.086 0.000 1.420 114 M HN 0.500 nan 8.290 nan 0.000 0.486 115 S N -0.891 115.022 115.700 0.356 0.000 2.550 115 S HA 0.493 4.962 4.470 -0.001 0.000 0.270 115 S C 0.035 174.825 174.600 0.317 0.000 1.145 115 S CA -0.982 57.394 58.200 0.294 0.000 0.852 115 S CB 1.436 64.644 63.200 0.013 0.000 1.119 115 S HN 0.227 nan 8.310 nan 0.000 0.465 116 M N 1.867 121.524 119.600 0.096 0.000 2.495 116 M HA 0.228 4.707 4.480 -0.001 0.000 0.237 116 M C 0.534 176.848 176.300 0.023 0.000 1.131 116 M CA 0.353 55.648 55.300 -0.008 0.000 1.032 116 M CB -0.730 31.801 32.600 -0.114 0.000 1.513 116 M HN 0.970 nan 8.290 nan 0.000 0.488 117 S N -1.903 113.812 115.700 0.026 0.000 2.579 117 S HA 0.466 4.936 4.470 -0.001 0.000 0.272 117 S C 0.698 175.304 174.600 0.011 0.000 1.141 117 S CA -0.943 57.278 58.200 0.036 0.000 0.843 117 S CB 1.911 65.165 63.200 0.090 0.000 1.122 117 S HN -0.097 nan 8.310 nan 0.000 0.468 118 V N 1.164 121.091 119.914 0.021 0.000 2.287 118 V HA -0.109 4.010 4.120 -0.001 0.000 0.248 118 V C 2.049 178.151 176.094 0.012 0.000 1.053 118 V CA 2.553 64.852 62.300 -0.002 0.000 1.027 118 V CB -1.213 30.599 31.823 -0.019 0.000 0.646 118 V HN 0.850 nan 8.190 nan 0.000 0.447 119 F N 1.242 121.150 119.950 -0.070 0.000 2.095 119 F HA -0.219 4.308 4.527 -0.001 0.000 0.298 119 F C 2.525 178.251 175.800 -0.124 0.000 1.104 119 F CA 2.307 60.272 58.000 -0.058 0.000 1.232 119 F CB -0.520 38.488 39.000 0.013 0.000 0.987 119 F HN 0.268 nan 8.300 nan 0.000 0.475 120 E N -0.267 119.703 120.200 -0.384 0.000 2.070 120 E HA -0.207 4.142 4.350 -0.001 0.000 0.197 120 E C 2.481 178.648 176.600 -0.722 0.000 1.004 120 E CA 1.429 57.255 56.400 -0.956 0.000 0.805 120 E CB -0.862 28.401 29.700 -0.728 0.000 0.744 120 E HN 0.522 nan 8.360 nan 0.000 0.451 121 G N 1.199 109.776 108.800 -0.371 0.000 2.421 121 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.216 121 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.216 121 G C 1.623 176.366 174.900 -0.261 0.000 1.171 121 G CA 1.039 45.995 45.100 -0.241 0.000 0.775 121 G HN 0.276 nan 8.290 nan 0.000 0.543 122 I N 1.331 121.739 120.570 -0.269 0.000 2.202 122 I HA -0.142 4.028 4.170 -0.001 0.000 0.242 122 I C 3.313 179.247 176.117 -0.305 0.000 1.091 122 I CA 0.937 62.081 61.300 -0.260 0.000 1.368 122 I CB -0.296 37.575 38.000 -0.215 0.000 1.058 122 I HN 0.242 nan 8.210 nan 0.000 0.410 123 A N 1.033 123.590 122.820 -0.438 0.000 1.883 123 A HA -0.232 4.088 4.320 -0.001 0.000 0.217 123 A C 2.331 179.786 177.584 -0.215 0.000 1.186 123 A CA 1.741 53.566 52.037 -0.353 0.000 0.624 123 A CB -0.481 18.246 19.000 -0.456 0.000 0.822 123 A HN 0.325 nan 8.150 nan 0.000 0.444 124 K N -0.429 119.806 120.400 -0.275 0.000 2.097 124 K HA -0.025 4.295 4.320 -0.001 0.000 0.205 124 K C 2.289 178.804 176.600 -0.142 0.000 1.050 124 K CA 1.017 57.201 56.287 -0.171 0.000 0.938 124 K CB -0.303 32.080 32.500 -0.195 0.000 0.718 124 K HN 0.447 nan 8.250 nan 0.000 0.442 125 A N 1.444 124.147 122.820 -0.195 0.000 1.933 125 A HA -0.144 4.176 4.320 -0.001 0.000 0.218 125 A C 2.098 179.555 177.584 -0.213 0.000 1.175 125 A CA 1.243 53.133 52.037 -0.245 0.000 0.628 125 A CB -0.548 18.265 19.000 -0.311 0.000 0.814 125 A HN 0.161 nan 8.150 nan 0.000 0.444 126 I N -0.235 120.236 120.570 -0.164 0.000 2.142 126 I HA -0.276 3.893 4.170 -0.001 0.000 0.240 126 I C 2.274 178.371 176.117 -0.034 0.000 1.078 126 I CA 1.447 62.690 61.300 -0.094 0.000 1.343 126 I CB -0.395 37.548 38.000 -0.096 0.000 1.046 126 I HN 0.291 nan 8.210 nan 0.000 0.405 127 I N 0.193 120.740 120.570 -0.039 0.000 2.194 127 I HA -0.372 3.797 4.170 -0.001 0.000 0.246 127 I C 2.558 178.688 176.117 0.022 0.000 1.093 127 I CA 1.585 62.880 61.300 -0.008 0.000 1.355 127 I CB -0.436 37.556 38.000 -0.013 0.000 1.046 127 I HN 0.369 nan 8.210 nan 0.000 0.413 128 Q N 0.633 120.454 119.800 0.035 0.000 2.436 128 Q HA -0.097 4.242 4.340 -0.001 0.000 0.209 128 Q C 0.415 176.589 176.000 0.291 0.000 0.965 128 Q CA 0.262 56.148 55.803 0.137 0.000 0.910 128 Q CB 0.171 29.003 28.738 0.158 0.000 0.980 128 Q HN 0.527 nan 8.270 nan 0.000 0.491 129 Q N 0.970 120.930 119.800 0.267 0.000 2.239 129 Q HA -0.088 4.251 4.340 -0.001 0.000 0.286 129 Q C -0.210 175.904 176.000 0.191 0.000 1.102 129 Q CA 0.145 56.172 55.803 0.373 0.000 0.936 129 Q CB 0.559 29.454 28.738 0.262 0.000 1.127 129 Q HN 0.160 nan 8.270 nan 0.000 0.380 130 Q N -0.770 119.103 119.800 0.122 0.000 2.452 130 Q HA -0.224 4.115 4.340 -0.001 0.000 0.248 130 Q C -0.316 175.697 176.000 0.022 0.000 0.874 130 Q CA 1.469 57.284 55.803 0.019 0.000 1.208 130 Q CB -2.326 26.422 28.738 0.018 0.000 1.569 130 Q HN 0.796 nan 8.270 nan 0.000 0.579 131 I N -3.526 117.075 120.570 0.052 0.000 3.108 131 I HA 0.753 4.922 4.170 -0.001 0.000 0.312 131 I C 0.649 176.796 176.117 0.050 0.000 1.095 131 I CA -0.911 60.410 61.300 0.035 0.000 1.000 131 I CB 2.056 40.072 38.000 0.027 0.000 1.229 131 I HN 0.006 nan 8.210 nan 0.000 0.454 132 S N 1.467 117.186 115.700 0.032 0.000 2.614 132 S HA 0.238 4.707 4.470 -0.001 0.000 0.265 132 S C 0.619 175.266 174.600 0.078 0.000 1.303 132 S CA -0.281 57.950 58.200 0.052 0.000 1.000 132 S CB 0.801 64.017 63.200 0.027 0.000 0.935 132 S HN 0.684 nan 8.310 nan 0.000 0.551 133 F N 1.454 121.366 119.950 -0.063 0.000 2.171 133 F HA -0.024 4.502 4.527 -0.001 0.000 0.300 133 F C 2.099 177.853 175.800 -0.076 0.000 1.090 133 F CA 1.281 59.225 58.000 -0.093 0.000 1.293 133 F CB -0.605 38.289 39.000 -0.177 0.000 1.013 133 F HN 0.433 nan 8.300 nan 0.000 0.486 134 V N -0.847 119.036 119.914 -0.052 0.000 2.358 134 V HA -0.275 3.844 4.120 -0.001 0.000 0.246 134 V C 2.387 178.402 176.094 -0.131 0.000 1.047 134 V CA 1.596 63.831 62.300 -0.108 0.000 1.035 134 V CB -0.871 30.935 31.823 -0.029 0.000 0.658 134 V HN 0.194 nan 8.190 nan 0.000 0.452 135 V N 0.475 120.338 119.914 -0.085 0.000 2.332 135 V HA -0.284 3.835 4.120 -0.001 0.000 0.248 135 V C 2.751 178.782 176.094 -0.105 0.000 1.055 135 V CA 2.080 64.336 62.300 -0.073 0.000 1.038 135 V CB -1.210 30.591 31.823 -0.037 0.000 0.651 135 V HN 0.560 nan 8.190 nan 0.000 0.450 136 A N -0.489 122.245 122.820 -0.144 0.000 1.883 136 A HA -0.239 4.081 4.320 -0.001 0.000 0.217 136 A C 2.224 179.664 177.584 -0.240 0.000 1.186 136 A CA 1.846 53.777 52.037 -0.177 0.000 0.624 136 A CB -0.477 18.403 19.000 -0.201 0.000 0.822 136 A HN 0.527 nan 8.150 nan 0.000 0.444 137 E N 0.051 120.023 120.200 -0.381 0.000 2.077 137 E HA -0.184 4.165 4.350 -0.001 0.000 0.193 137 E C 2.008 178.512 176.600 -0.160 0.000 0.989 137 E CA 1.401 57.611 56.400 -0.315 0.000 0.800 137 E CB -0.302 29.164 29.700 -0.391 0.000 0.746 137 E HN 0.668 nan 8.360 nan 0.000 0.452 138 K N 0.451 120.769 120.400 -0.136 0.000 2.057 138 K HA -0.085 4.235 4.320 -0.001 0.000 0.207 138 K C 2.376 178.931 176.600 -0.075 0.000 1.049 138 K CA 0.796 57.028 56.287 -0.092 0.000 0.931 138 K CB -0.167 32.288 32.500 -0.076 0.000 0.714 138 K HN 0.054 nan 8.250 nan 0.000 0.440 139 L N 0.344 121.526 121.223 -0.068 0.000 2.017 139 L HA -0.215 4.125 4.340 -0.001 0.000 0.208 139 L C 2.550 179.406 176.870 -0.023 0.000 1.073 139 L CA 1.220 56.036 54.840 -0.040 0.000 0.745 139 L CB -0.543 41.499 42.059 -0.029 0.000 0.894 139 L HN 0.234 nan 8.230 nan 0.000 0.432 140 A N -0.079 122.729 122.820 -0.020 0.000 1.908 140 A HA -0.245 4.074 4.320 -0.001 0.000 0.218 140 A C 2.498 180.086 177.584 0.007 0.000 1.181 140 A CA 1.958 54.023 52.037 0.047 0.000 0.627 140 A CB -0.794 18.247 19.000 0.069 0.000 0.818 140 A HN 0.440 nan 8.150 nan 0.000 0.445 141 A N -0.363 122.432 122.820 -0.042 0.000 1.902 141 A HA -0.144 4.175 4.320 -0.001 0.000 0.217 141 A C 2.110 179.631 177.584 -0.106 0.000 1.181 141 A CA 1.735 53.722 52.037 -0.083 0.000 0.623 141 A CB -0.363 18.576 19.000 -0.103 0.000 0.818 141 A HN 0.416 nan 8.150 nan 0.000 0.443 142 K N -0.190 120.157 120.400 -0.089 0.000 2.032 142 K HA -0.115 4.205 4.320 -0.001 0.000 0.209 142 K C 1.863 178.386 176.600 -0.128 0.000 1.048 142 K CA 1.584 57.809 56.287 -0.103 0.000 0.927 142 K CB -0.641 31.818 32.500 -0.069 0.000 0.712 142 K HN 0.590 nan 8.250 nan 0.000 0.441 143 I N 0.840 121.369 120.570 -0.068 0.000 2.226 143 I HA -0.243 3.927 4.170 -0.001 0.000 0.245 143 I C 2.395 178.440 176.117 -0.121 0.000 1.100 143 I CA 0.773 62.058 61.300 -0.026 0.000 1.374 143 I CB -0.296 37.722 38.000 0.030 0.000 1.057 143 I HN -0.152 nan 8.210 nan 0.000 0.413 144 V N 0.990 120.814 119.914 -0.151 0.000 2.295 144 V HA -0.241 3.878 4.120 -0.001 0.000 0.246 144 V C 2.614 178.633 176.094 -0.125 0.000 1.049 144 V CA 2.246 64.462 62.300 -0.141 0.000 1.024 144 V CB -1.445 30.337 31.823 -0.067 0.000 0.648 144 V HN 0.586 nan 8.190 nan 0.000 0.447 145 G N -0.782 107.918 108.800 -0.167 0.000 2.469 145 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.220 145 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.220 145 G C 1.778 176.539 174.900 -0.230 0.000 1.136 145 G CA 1.162 46.158 45.100 -0.174 0.000 0.759 145 G HN 0.444 nan 8.290 nan 0.000 0.562 146 R N -1.295 118.952 120.500 -0.422 0.000 2.090 146 R HA 0.187 4.527 4.340 -0.001 0.000 0.219 146 R C 1.418 177.249 176.300 -0.782 0.000 1.100 146 R CA 0.824 56.456 56.100 -0.780 0.000 0.991 146 R CB 0.025 29.500 30.300 -1.375 0.000 0.893 146 R HN 0.413 nan 8.270 nan 0.000 0.443 147 F N -1.391 118.523 119.950 -0.061 0.000 2.767 147 F HA 0.403 4.929 4.527 -0.001 0.000 0.323 147 F C 0.977 176.738 175.800 -0.066 0.000 1.091 147 F CA -0.378 57.586 58.000 -0.061 0.000 1.192 147 F CB 0.091 39.046 39.000 -0.076 0.000 1.056 147 F HN -0.066 nan 8.300 nan 0.000 0.571 148 G N 0.409 109.229 108.800 0.032 0.000 2.539 148 G HA2 0.169 4.128 3.960 -0.001 0.000 0.258 148 G HA3 0.169 4.128 3.960 -0.001 0.000 0.258 148 G C -0.317 174.623 174.900 0.066 0.000 1.202 148 G CA -0.366 44.750 45.100 0.027 0.000 0.851 148 G HN -0.078 nan 8.290 nan 0.000 0.556 149 D N -0.368 120.076 120.400 0.073 0.000 2.400 149 D HA 0.161 4.801 4.640 -0.001 0.000 0.238 149 D C 0.121 176.454 176.300 0.055 0.000 1.157 149 D CA 0.851 54.887 54.000 0.060 0.000 0.889 149 D CB 1.321 42.154 40.800 0.055 0.000 1.199 149 D HN 0.469 nan 8.370 nan 0.000 0.436 150 E N 0.651 120.858 120.200 0.011 0.000 2.263 150 E HA 0.424 4.773 4.350 -0.001 0.000 0.268 150 E C -1.807 174.766 176.600 -0.046 0.000 0.884 150 E CA -0.687 55.670 56.400 -0.071 0.000 0.766 150 E CB 1.615 31.276 29.700 -0.064 0.000 1.196 150 E HN 0.043 nan 8.360 nan 0.000 0.416 151 V N 3.848 123.737 119.914 -0.042 0.000 2.531 151 V HA 0.323 4.443 4.120 -0.001 0.000 0.301 151 V C -0.473 175.680 176.094 0.098 0.000 1.034 151 V CA -0.770 61.538 62.300 0.014 0.000 0.865 151 V CB 1.741 33.547 31.823 -0.028 0.000 0.995 151 V HN 0.720 nan 8.190 nan 0.000 0.424 152 E N 3.419 123.681 120.200 0.104 0.000 2.175 152 E HA 0.507 4.856 4.350 -0.001 0.000 0.278 152 E C -1.783 174.974 176.600 0.261 0.000 0.969 152 E CA -0.586 55.916 56.400 0.170 0.000 0.796 152 E CB 1.474 31.225 29.700 0.085 0.000 1.104 152 E HN 0.630 nan 8.360 nan 0.000 0.395 153 W N 5.378 126.744 121.300 0.110 0.000 3.624 153 W HA 0.275 4.935 4.660 -0.001 0.000 0.312 153 W C -1.050 175.554 176.519 0.141 0.000 1.203 153 W CA -0.487 56.880 57.345 0.038 0.000 1.225 153 W CB 0.794 30.150 29.460 -0.173 0.000 1.321 153 W HN 0.661 nan 8.180 nan 0.000 0.506 154 N N 3.687 122.006 118.700 -0.634 0.000 2.727 154 N HA -0.151 4.589 4.740 -0.001 0.000 0.249 154 N C 0.814 176.198 175.510 -0.211 0.000 1.048 154 N CA 2.533 55.236 53.050 -0.579 0.000 0.714 154 N CB -1.222 36.719 38.487 -0.909 0.000 0.959 154 N HN 1.534 nan 8.380 nan 0.000 0.544 155 G N -1.443 107.297 108.800 -0.101 0.000 2.283 155 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.280 155 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.280 155 G C -0.067 174.833 174.900 -0.000 0.000 1.029 155 G CA 0.811 45.888 45.100 -0.039 0.000 0.840 155 G HN 0.492 nan 8.290 nan 0.000 0.505 156 L N -1.226 120.046 121.223 0.082 0.000 2.354 156 L HA 0.583 4.922 4.340 -0.001 0.000 0.264 156 L C 0.258 177.191 176.870 0.105 0.000 1.008 156 L CA -1.101 53.766 54.840 0.046 0.000 0.819 156 L CB 1.970 44.006 42.059 -0.040 0.000 1.339 156 L HN -0.020 nan 8.230 nan 0.000 0.420 157 K N 2.097 122.443 120.400 -0.090 0.000 2.185 157 K HA 0.534 4.854 4.320 -0.001 0.000 0.269 157 K C -1.479 174.839 176.600 -0.470 0.000 0.987 157 K CA -0.284 55.886 56.287 -0.195 0.000 0.865 157 K CB 1.385 33.703 32.500 -0.302 0.000 1.090 157 K HN 0.247 nan 8.250 nan 0.000 0.450 158 F N 2.629 122.321 119.950 -0.429 0.000 2.449 158 F HA 0.326 4.853 4.527 -0.001 0.000 0.342 158 F C -0.420 175.108 175.800 -0.455 0.000 1.127 158 F CA -0.967 56.846 58.000 -0.311 0.000 0.975 158 F CB 0.969 39.901 39.000 -0.112 0.000 1.146 158 F HN 0.389 nan 8.300 nan 0.000 0.444 159 Y N 1.251 121.595 120.300 0.073 0.000 2.361 159 Y HA 0.668 5.217 4.550 -0.001 0.000 0.332 159 Y C 0.625 176.556 175.900 0.052 0.000 1.101 159 Y CA -1.088 57.036 58.100 0.040 0.000 1.137 159 Y CB 1.621 40.073 38.460 -0.014 0.000 1.207 159 Y HN 0.645 nan 8.280 nan 0.000 0.463 160 G N 1.543 110.460 108.800 0.195 0.000 2.473 160 G HA2 0.467 4.426 3.960 -0.001 0.000 0.321 160 G HA3 0.467 4.426 3.960 -0.001 0.000 0.321 160 G C -1.872 173.144 174.900 0.194 0.000 1.200 160 G CA -0.708 44.497 45.100 0.174 0.000 0.963 160 G HN 0.500 nan 8.290 nan 0.000 0.483 161 F N 1.537 121.548 119.950 0.103 0.000 2.429 161 F HA 0.452 4.979 4.527 -0.001 0.000 0.348 161 F C -1.667 174.221 175.800 0.147 0.000 1.109 161 F CA -1.800 56.265 58.000 0.109 0.000 1.232 161 F CB 1.150 40.201 39.000 0.086 0.000 1.157 161 F HN 0.145 nan 8.300 nan 0.000 0.564 162 P HA 0.020 nan 4.420 nan 0.000 0.264 162 P C -0.585 176.873 177.300 0.264 0.000 1.183 162 P CA 0.011 63.072 63.100 -0.064 0.000 0.763 162 P CB 0.238 31.840 31.700 -0.162 0.000 0.807 163 T N -0.151 114.513 114.554 0.182 0.000 2.802 163 T HA 0.027 4.377 4.350 -0.001 0.000 0.305 163 T C 1.260 175.945 174.700 -0.025 0.000 1.053 163 T CA -0.197 61.979 62.100 0.127 0.000 1.058 163 T CB 0.360 69.251 68.868 0.037 0.000 0.988 163 T HN 0.390 nan 8.240 nan 0.000 0.539 164 Q N 0.374 119.953 119.800 -0.369 0.000 2.061 164 Q HA -0.182 4.158 4.340 -0.001 0.000 0.204 164 Q C 2.325 178.156 176.000 -0.282 0.000 0.984 164 Q CA 2.014 57.422 55.803 -0.657 0.000 0.846 164 Q CB -0.240 28.078 28.738 -0.699 0.000 0.902 164 Q HN 0.776 nan 8.270 nan 0.000 0.421 165 E N 0.825 120.923 120.200 -0.170 0.000 2.070 165 E HA -0.211 4.139 4.350 -0.001 0.000 0.197 165 E C 1.844 178.398 176.600 -0.076 0.000 1.004 165 E CA 1.478 57.818 56.400 -0.100 0.000 0.805 165 E CB -0.413 29.248 29.700 -0.064 0.000 0.744 165 E HN 0.415 nan 8.360 nan 0.000 0.451 166 A N 0.705 123.497 122.820 -0.047 0.000 1.933 166 A HA -0.169 4.150 4.320 -0.001 0.000 0.218 166 A C 2.091 179.612 177.584 -0.105 0.000 1.175 166 A CA 1.179 53.201 52.037 -0.026 0.000 0.628 166 A CB -0.455 18.571 19.000 0.043 0.000 0.814 166 A HN 0.150 nan 8.150 nan 0.000 0.444 167 I N -0.260 120.258 120.570 -0.088 0.000 2.353 167 I HA -0.156 4.013 4.170 -0.001 0.000 0.248 167 I C 2.361 178.384 176.117 -0.157 0.000 1.119 167 I CA 1.043 62.268 61.300 -0.124 0.000 1.417 167 I CB -1.186 36.878 38.000 0.107 0.000 1.078 167 I HN 0.298 nan 8.210 nan 0.000 0.421 168 L N 0.246 121.397 121.223 -0.120 0.000 2.141 168 L HA -0.195 4.144 4.340 -0.001 0.000 0.209 168 L C 2.583 179.389 176.870 -0.106 0.000 1.094 168 L CA 1.136 55.916 54.840 -0.100 0.000 0.763 168 L CB -0.474 41.533 42.059 -0.086 0.000 0.908 168 L HN 0.218 nan 8.230 nan 0.000 0.437 169 K N 0.309 120.639 120.400 -0.115 0.000 2.025 169 K HA -0.158 4.162 4.320 -0.001 0.000 0.207 169 K C 2.215 178.718 176.600 -0.161 0.000 1.049 169 K CA 1.242 57.468 56.287 -0.101 0.000 0.933 169 K CB -0.091 32.373 32.500 -0.060 0.000 0.714 169 K HN 0.243 nan 8.250 nan 0.000 0.438 170 A N 0.868 123.483 122.820 -0.342 0.000 1.917 170 A HA -0.003 4.316 4.320 -0.001 0.000 0.219 170 A C 1.130 178.521 177.584 -0.322 0.000 1.182 170 A CA 1.825 53.503 52.037 -0.598 0.000 0.633 170 A CB -1.278 16.792 19.000 -1.550 0.000 0.819 170 A HN 0.617 nan 8.150 nan 0.000 0.448 171 G N -2.791 105.866 108.800 -0.239 0.000 2.877 171 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.279 171 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.279 171 G C 0.617 175.449 174.900 -0.112 0.000 1.431 171 G CA -0.035 44.987 45.100 -0.130 0.000 0.883 171 G HN 0.940 nan 8.290 nan 0.000 0.547 172 V N 0.323 120.202 119.914 -0.058 0.000 2.282 172 V HA -0.199 3.920 4.120 -0.001 0.000 0.249 172 V C 2.784 178.864 176.094 -0.023 0.000 1.057 172 V CA 2.930 65.210 62.300 -0.033 0.000 1.032 172 V CB -0.570 31.245 31.823 -0.014 0.000 0.645 172 V HN 0.734 nan 8.190 nan 0.000 0.447 173 E N 0.582 120.771 120.200 -0.019 0.000 2.072 173 E HA -0.129 4.220 4.350 -0.001 0.000 0.191 173 E C 2.400 179.015 176.600 0.026 0.000 0.985 173 E CA 1.397 57.800 56.400 0.005 0.000 0.801 173 E CB -0.936 28.768 29.700 0.008 0.000 0.750 173 E HN 0.606 nan 8.360 nan 0.000 0.452 174 G N 1.439 110.240 108.800 0.002 0.000 2.476 174 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.218 174 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.218 174 G C 1.731 176.721 174.900 0.150 0.000 1.164 174 G CA 0.854 45.997 45.100 0.071 0.000 0.768 174 G HN 0.203 nan 8.290 nan 0.000 0.560 175 L N -0.484 120.741 121.223 0.004 0.000 2.109 175 L HA 0.041 4.380 4.340 -0.001 0.000 0.207 175 L C 3.158 180.072 176.870 0.074 0.000 1.086 175 L CA 0.609 55.488 54.840 0.065 0.000 0.760 175 L CB -0.344 41.712 42.059 -0.005 0.000 0.910 175 L HN 0.139 nan 8.230 nan 0.000 0.437 176 R N 0.455 120.982 120.500 0.045 0.000 2.105 176 R HA -0.186 4.153 4.340 -0.001 0.000 0.239 176 R C 1.917 178.245 176.300 0.047 0.000 1.135 176 R CA 1.400 57.522 56.100 0.038 0.000 0.967 176 R CB -0.324 29.991 30.300 0.025 0.000 0.861 176 R HN 0.461 nan 8.270 nan 0.000 0.442 177 E N -0.305 119.936 120.200 0.068 0.000 2.472 177 E HA -0.128 4.222 4.350 -0.001 0.000 0.200 177 E C 1.333 177.966 176.600 0.054 0.000 1.046 177 E CA 0.452 56.890 56.400 0.063 0.000 0.871 177 E CB 0.032 29.781 29.700 0.082 0.000 0.806 177 E HN 0.346 nan 8.360 nan 0.000 0.533 178 C N -0.423 118.919 119.300 0.071 0.000 2.696 178 C HA 0.252 4.711 4.460 -0.001 0.000 0.264 178 C C 1.690 176.691 174.990 0.019 0.000 1.288 178 C CA 0.452 59.494 59.018 0.041 0.000 1.717 178 C CB -0.487 27.299 27.740 0.077 0.000 1.893 178 C HN 0.685 nan 8.230 nan 0.000 0.577 179 G N 0.166 108.979 108.800 0.023 0.000 2.184 179 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.206 179 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.206 179 G C -0.020 174.889 174.900 0.015 0.000 0.995 179 G CA -0.481 44.626 45.100 0.012 0.000 0.651 179 G HN 0.434 nan 8.290 nan 0.000 0.511 180 L N 2.647 123.885 121.223 0.025 0.000 2.367 180 L HA 0.443 4.782 4.340 -0.001 0.000 0.275 180 L C 1.636 178.518 176.870 0.020 0.000 1.129 180 L CA 0.132 54.986 54.840 0.023 0.000 0.839 180 L CB 1.153 43.229 42.059 0.029 0.000 1.133 180 L HN 0.524 nan 8.230 nan 0.000 0.453 181 S N 3.450 119.160 115.700 0.017 0.000 2.559 181 S HA -0.064 4.405 4.470 -0.001 0.000 0.282 181 S C 1.171 175.780 174.600 0.016 0.000 1.336 181 S CA -0.173 58.037 58.200 0.016 0.000 1.037 181 S CB 0.723 63.933 63.200 0.017 0.000 0.853 181 S HN 0.787 nan 8.310 nan 0.000 0.523 182 R N 1.225 121.733 120.500 0.014 0.000 2.105 182 R HA -0.173 4.166 4.340 -0.001 0.000 0.239 182 R C 2.363 178.671 176.300 0.013 0.000 1.135 182 R CA 1.722 57.829 56.100 0.013 0.000 0.967 182 R CB -0.288 30.019 30.300 0.011 0.000 0.861 182 R HN 0.751 nan 8.270 nan 0.000 0.442 183 R N 0.776 121.286 120.500 0.016 0.000 2.073 183 R HA -0.021 4.318 4.340 -0.001 0.000 0.229 183 R C 1.876 178.186 176.300 0.016 0.000 1.120 183 R CA 1.755 57.865 56.100 0.018 0.000 0.967 183 R CB -0.012 30.300 30.300 0.021 0.000 0.862 183 R HN 0.203 nan 8.270 nan 0.000 0.436 184 K N -0.457 119.952 120.400 0.016 0.000 2.097 184 K HA -0.007 4.312 4.320 -0.001 0.000 0.205 184 K C 2.016 178.621 176.600 0.008 0.000 1.050 184 K CA 1.231 57.525 56.287 0.011 0.000 0.938 184 K CB -0.140 32.369 32.500 0.015 0.000 0.718 184 K HN 0.241 nan 8.250 nan 0.000 0.442 185 A N 1.735 124.562 122.820 0.011 0.000 1.877 185 A HA -0.227 4.092 4.320 -0.001 0.000 0.216 185 A C 1.911 179.498 177.584 0.005 0.000 1.186 185 A CA 1.592 53.633 52.037 0.007 0.000 0.620 185 A CB -0.435 18.569 19.000 0.005 0.000 0.822 185 A HN 0.292 nan 8.150 nan 0.000 0.443 186 E N -0.884 119.321 120.200 0.009 0.000 2.058 186 E HA -0.204 4.146 4.350 -0.001 0.000 0.194 186 E C 1.952 178.562 176.600 0.018 0.000 0.997 186 E CA 1.304 57.712 56.400 0.013 0.000 0.801 186 E CB -0.255 29.455 29.700 0.016 0.000 0.746 186 E HN 0.478 nan 8.360 nan 0.000 0.450 187 L N 1.023 122.253 121.223 0.012 0.000 2.056 187 L HA -0.105 4.234 4.340 -0.001 0.000 0.207 187 L C 2.021 178.880 176.870 -0.019 0.000 1.078 187 L CA 1.394 56.234 54.840 0.001 0.000 0.749 187 L CB -0.236 41.818 42.059 -0.009 0.000 0.901 187 L HN 0.108 nan 8.230 nan 0.000 0.433 188 I N -1.708 118.860 120.570 -0.005 0.000 2.226 188 I HA -0.282 3.887 4.170 -0.001 0.000 0.245 188 I C 2.338 178.513 176.117 0.097 0.000 1.100 188 I CA 1.068 62.387 61.300 0.031 0.000 1.374 188 I CB -0.413 37.604 38.000 0.028 0.000 1.057 188 I HN 0.055 nan 8.210 nan 0.000 0.413 189 V N 0.731 120.676 119.914 0.052 0.000 2.343 189 V HA -0.315 3.804 4.120 -0.001 0.000 0.247 189 V C 2.509 178.626 176.094 0.038 0.000 1.051 189 V CA 2.203 64.526 62.300 0.038 0.000 1.036 189 V CB -0.625 31.200 31.823 0.003 0.000 0.654 189 V HN 0.503 nan 8.190 nan 0.000 0.451 190 E N -0.074 120.149 120.200 0.040 0.000 2.058 190 E HA -0.225 4.124 4.350 -0.001 0.000 0.194 190 E C 2.253 178.883 176.600 0.050 0.000 0.997 190 E CA 1.586 58.025 56.400 0.065 0.000 0.801 190 E CB -0.044 29.715 29.700 0.097 0.000 0.746 190 E HN 0.445 nan 8.360 nan 0.000 0.450 191 I N 1.234 121.784 120.570 -0.032 0.000 2.226 191 I HA -0.215 3.954 4.170 -0.001 0.000 0.245 191 I C 2.573 178.723 176.117 0.054 0.000 1.100 191 I CA 1.278 62.525 61.300 -0.088 0.000 1.374 191 I CB -1.508 36.415 38.000 -0.129 0.000 1.057 191 I HN 0.172 nan 8.210 nan 0.000 0.413 192 A N 0.794 123.672 122.820 0.096 0.000 2.076 192 A HA -0.215 4.105 4.320 -0.001 0.000 0.220 192 A C 2.227 179.720 177.584 -0.151 0.000 1.160 192 A CA 1.417 53.347 52.037 -0.177 0.000 0.653 192 A CB -0.536 18.381 19.000 -0.138 0.000 0.801 192 A HN 0.417 nan 8.150 nan 0.000 0.455 193 K N 0.264 120.641 120.400 -0.038 0.000 2.365 193 K HA -0.010 4.309 4.320 -0.001 0.000 0.199 193 K C -0.169 176.442 176.600 0.020 0.000 1.045 193 K CA 0.333 56.614 56.287 -0.010 0.000 0.962 193 K CB 0.084 32.602 32.500 0.030 0.000 0.759 193 K HN 0.410 nan 8.250 nan 0.000 0.469 194 E N 2.305 122.534 120.200 0.048 0.000 2.324 194 E HA 0.031 4.381 4.350 -0.001 0.000 0.271 194 E C -0.388 176.233 176.600 0.035 0.000 1.028 194 E CA 0.365 56.830 56.400 0.109 0.000 0.890 194 E CB 0.682 30.511 29.700 0.215 0.000 1.004 194 E HN 0.209 nan 8.360 nan 0.000 0.431 195 E N 2.060 122.285 120.200 0.042 0.000 2.319 195 E HA 0.152 4.501 4.350 -0.001 0.000 0.268 195 E C 0.054 176.657 176.600 0.006 0.000 1.050 195 E CA -0.610 55.795 56.400 0.007 0.000 0.878 195 E CB 0.618 30.324 29.700 0.011 0.000 1.066 195 E HN 0.335 nan 8.360 nan 0.000 0.406 196 N N 0.873 119.566 118.700 -0.012 0.000 2.776 196 N HA -0.207 4.533 4.740 -0.001 0.000 0.250 196 N C 0.469 175.945 175.510 -0.057 0.000 1.112 196 N CA 0.300 53.341 53.050 -0.016 0.000 0.733 196 N CB -1.058 37.436 38.487 0.012 0.000 1.097 196 N HN 0.386 nan 8.380 nan 0.000 0.558 197 L N 1.382 122.572 121.223 -0.056 0.000 2.141 197 L HA -0.040 4.300 4.340 -0.001 0.000 0.209 197 L C 2.256 179.066 176.870 -0.101 0.000 1.094 197 L CA 2.081 56.873 54.840 -0.080 0.000 0.763 197 L CB -0.333 41.727 42.059 0.002 0.000 0.908 197 L HN 0.168 nan 8.230 nan 0.000 0.437 198 E N 0.059 120.228 120.200 -0.052 0.000 2.204 198 E HA -0.226 4.123 4.350 -0.001 0.000 0.195 198 E C 1.930 178.493 176.600 -0.062 0.000 0.990 198 E CA 1.220 57.595 56.400 -0.042 0.000 0.821 198 E CB -0.085 29.607 29.700 -0.014 0.000 0.750 198 E HN 0.605 nan 8.360 nan 0.000 0.477 199 E N -0.394 119.764 120.200 -0.069 0.000 2.338 199 E HA -0.159 4.190 4.350 -0.001 0.000 0.197 199 E C 1.782 178.313 176.600 -0.114 0.000 1.007 199 E CA 0.411 56.799 56.400 -0.020 0.000 0.849 199 E CB -0.112 29.630 29.700 0.070 0.000 0.774 199 E HN 0.211 nan 8.360 nan 0.000 0.506 200 L N 1.718 122.711 121.223 -0.383 0.000 2.187 200 L HA -0.209 4.130 4.340 -0.001 0.000 0.213 200 L C 1.895 178.626 176.870 -0.232 0.000 1.100 200 L CA 1.674 56.112 54.840 -0.669 0.000 0.765 200 L CB -0.141 41.543 42.059 -0.626 0.000 0.904 200 L HN -0.066 nan 8.230 nan 0.000 0.437 201 K N -0.441 119.901 120.400 -0.097 0.000 2.152 201 K HA -0.194 4.125 4.320 -0.001 0.000 0.206 201 K C 1.363 177.992 176.600 0.049 0.000 1.048 201 K CA 1.807 58.086 56.287 -0.013 0.000 0.933 201 K CB -0.037 32.457 32.500 -0.009 0.000 0.721 201 K HN 0.508 nan 8.250 nan 0.000 0.447 202 E N -1.085 119.177 120.200 0.103 0.000 2.465 202 E HA 0.002 4.351 4.350 -0.001 0.000 0.195 202 E C -0.596 176.164 176.600 0.266 0.000 1.028 202 E CA -0.466 56.022 56.400 0.145 0.000 0.899 202 E CB 0.282 30.042 29.700 0.099 0.000 1.032 202 E HN 0.128 nan 8.360 nan 0.000 0.468 203 W N 1.394 122.681 121.300 -0.021 0.000 2.161 203 W HA 0.329 4.988 4.660 -0.001 0.000 0.344 203 W C 1.244 177.766 176.519 0.005 0.000 1.262 203 W CA -0.717 56.620 57.345 -0.013 0.000 1.270 203 W CB 0.063 29.513 29.460 -0.016 0.000 1.126 203 W HN -0.071 nan 8.180 nan 0.000 0.598 204 G N 0.955 109.874 108.800 0.198 0.000 2.544 204 G HA2 0.032 3.992 3.960 -0.001 0.000 0.242 204 G HA3 0.032 3.992 3.960 -0.001 0.000 0.242 204 G C 0.596 175.611 174.900 0.192 0.000 1.247 204 G CA -0.367 44.813 45.100 0.133 0.000 0.840 204 G HN 0.648 nan 8.290 nan 0.000 0.578 205 E N 0.671 120.955 120.200 0.140 0.000 2.086 205 E HA -0.193 4.156 4.350 -0.001 0.000 0.200 205 E C 2.182 178.902 176.600 0.201 0.000 1.012 205 E CA 1.724 58.216 56.400 0.153 0.000 0.812 205 E CB 0.069 29.825 29.700 0.094 0.000 0.743 205 E HN 0.737 nan 8.360 nan 0.000 0.453 206 E N 0.526 120.821 120.200 0.157 0.000 2.047 206 E HA -0.195 4.154 4.350 -0.001 0.000 0.191 206 E C 2.096 178.852 176.600 0.260 0.000 0.987 206 E CA 1.070 57.572 56.400 0.169 0.000 0.799 206 E CB -0.030 29.725 29.700 0.092 0.000 0.752 206 E HN 0.231 nan 8.360 nan 0.000 0.449 207 E N 0.947 121.296 120.200 0.248 0.000 2.047 207 E HA -0.137 4.212 4.350 -0.001 0.000 0.191 207 E C 1.937 178.890 176.600 0.589 0.000 0.987 207 E CA 1.148 57.743 56.400 0.326 0.000 0.799 207 E CB -0.217 29.572 29.700 0.148 0.000 0.752 207 E HN 0.249 nan 8.360 nan 0.000 0.449 208 A N 0.241 123.411 122.820 0.584 0.000 1.908 208 A HA -0.241 4.078 4.320 -0.001 0.000 0.218 208 A C 2.127 179.916 177.584 0.342 0.000 1.181 208 A CA 1.630 53.916 52.037 0.415 0.000 0.627 208 A CB -0.900 18.246 19.000 0.244 0.000 0.818 208 A HN 0.442 nan 8.150 nan 0.000 0.445 209 Y N 0.388 120.818 120.300 0.217 0.000 2.181 209 Y HA -0.200 4.349 4.550 -0.001 0.000 0.288 209 Y C 2.358 178.361 175.900 0.171 0.000 1.146 209 Y CA 2.270 60.466 58.100 0.159 0.000 1.164 209 Y CB -0.208 38.325 38.460 0.122 0.000 0.982 209 Y HN 0.524 nan 8.280 nan 0.000 0.515 210 E N -1.193 119.185 120.200 0.296 0.000 2.072 210 E HA -0.283 4.066 4.350 -0.001 0.000 0.191 210 E C 2.104 178.791 176.600 0.146 0.000 0.985 210 E CA 1.237 57.757 56.400 0.199 0.000 0.801 210 E CB -0.577 29.274 29.700 0.251 0.000 0.750 210 E HN 0.631 nan 8.360 nan 0.000 0.452 211 Y N 1.317 121.709 120.300 0.153 0.000 2.097 211 Y HA -0.244 4.305 4.550 -0.002 0.000 0.282 211 Y C 1.956 177.933 175.900 0.128 0.000 1.152 211 Y CA 1.912 60.093 58.100 0.135 0.000 1.136 211 Y CB -0.416 38.121 38.460 0.127 0.000 0.975 211 Y HN 0.028 nan 8.280 nan 0.000 0.498 212 L N -0.342 120.904 121.223 0.038 0.000 2.012 212 L HA -0.265 4.075 4.340 -0.001 0.000 0.210 212 L C 2.552 179.384 176.870 -0.064 0.000 1.073 212 L CA 2.271 57.079 54.840 -0.053 0.000 0.748 212 L CB -1.157 40.861 42.059 -0.069 0.000 0.891 212 L HN 0.425 nan 8.230 nan 0.000 0.431 213 T N -3.846 110.571 114.554 -0.228 0.000 3.072 213 T HA -0.094 4.256 4.350 -0.001 0.000 0.266 213 T C 1.905 176.528 174.700 -0.128 0.000 1.127 213 T CA 0.809 62.777 62.100 -0.219 0.000 1.107 213 T CB -0.392 68.233 68.868 -0.405 0.000 0.910 213 T HN 0.437 nan 8.240 nan 0.000 0.513 214 S N 0.580 116.176 115.700 -0.173 0.000 2.469 214 S HA 0.071 4.540 4.470 -0.001 0.000 0.238 214 S C 0.291 174.659 174.600 -0.387 0.000 0.998 214 S CA -0.242 57.793 58.200 -0.274 0.000 0.957 214 S CB -1.042 61.951 63.200 -0.346 0.000 0.764 214 S HN 0.475 nan 8.310 nan 0.000 0.514 215 F N 2.829 122.655 119.950 -0.206 0.000 2.467 215 F HA 0.359 4.886 4.527 -0.000 0.000 0.362 215 F C 0.864 176.604 175.800 -0.102 0.000 1.090 215 F CA -0.767 57.138 58.000 -0.159 0.000 1.202 215 F CB 0.555 39.440 39.000 -0.192 0.000 1.113 215 F HN -0.113 nan 8.300 nan 0.000 0.541 216 K N 2.466 122.905 120.400 0.065 0.000 2.419 216 K HA 0.312 4.631 4.320 -0.001 0.000 0.282 216 K C 0.940 177.579 176.600 0.065 0.000 1.056 216 K CA 0.783 57.097 56.287 0.044 0.000 1.035 216 K CB 0.027 32.540 32.500 0.023 0.000 0.921 216 K HN 0.999 nan 8.250 nan 0.000 0.472 217 G N 2.994 111.824 108.800 0.050 0.000 2.231 217 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.206 217 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.206 217 G C 0.072 174.995 174.900 0.039 0.000 0.996 217 G CA -0.685 44.443 45.100 0.046 0.000 0.645 217 G HN 0.540 nan 8.290 nan 0.000 0.498 218 I N 2.150 122.741 120.570 0.034 0.000 2.330 218 I HA 0.592 4.761 4.170 -0.001 0.000 0.289 218 I C 1.047 177.161 176.117 -0.005 0.000 1.001 218 I CA -0.146 61.152 61.300 -0.003 0.000 1.193 218 I CB 1.266 39.243 38.000 -0.039 0.000 1.345 218 I HN 0.179 nan 8.210 nan 0.000 0.461 219 G N 4.581 113.398 108.800 0.028 0.000 2.971 219 G HA2 0.319 4.278 3.960 -0.001 0.000 0.235 219 G HA3 0.319 4.278 3.960 -0.001 0.000 0.235 219 G C 0.625 175.570 174.900 0.074 0.000 1.351 219 G CA -0.516 44.614 45.100 0.050 0.000 1.039 219 G HN 0.600 nan 8.290 nan 0.000 0.563 220 R N -1.508 119.102 120.500 0.182 0.000 2.094 220 R HA -0.151 4.189 4.340 -0.001 0.000 0.239 220 R C 2.187 178.666 176.300 0.299 0.000 1.137 220 R CA 2.300 58.590 56.100 0.317 0.000 0.943 220 R CB -0.447 30.048 30.300 0.326 0.000 0.850 220 R HN 0.598 nan 8.270 nan 0.000 0.433 221 W N 1.169 122.529 121.300 0.099 0.000 2.353 221 W HA -0.149 4.511 4.660 -0.001 0.000 0.319 221 W C 1.941 178.496 176.519 0.060 0.000 1.207 221 W CA 2.204 59.593 57.345 0.072 0.000 1.291 221 W CB -0.913 28.576 29.460 0.047 0.000 1.159 221 W HN -0.003 nan 8.180 nan 0.000 0.478 222 T N 1.087 115.493 114.554 -0.246 0.000 2.684 222 T HA -0.234 4.116 4.350 -0.001 0.000 0.267 222 T C 1.980 176.502 174.700 -0.297 0.000 1.036 222 T CA 2.441 64.235 62.100 -0.510 0.000 1.148 222 T CB -1.110 67.592 68.868 -0.277 0.000 0.863 222 T HN 0.285 nan 8.240 nan 0.000 0.436 223 A N 1.501 124.242 122.820 -0.131 0.000 1.902 223 A HA -0.143 4.176 4.320 -0.001 0.000 0.217 223 A C 2.211 179.814 177.584 0.031 0.000 1.181 223 A CA 1.614 53.607 52.037 -0.074 0.000 0.623 223 A CB -0.511 18.376 19.000 -0.188 0.000 0.818 223 A HN 0.575 nan 8.150 nan 0.000 0.443 224 E N -0.995 119.257 120.200 0.087 0.000 2.152 224 E HA -0.100 4.249 4.350 -0.001 0.000 0.192 224 E C 1.872 178.476 176.600 0.007 0.000 0.983 224 E CA 0.785 57.253 56.400 0.112 0.000 0.818 224 E CB -0.144 29.651 29.700 0.159 0.000 0.758 224 E HN 0.498 nan 8.360 nan 0.000 0.467 225 L N 0.483 121.621 121.223 -0.141 0.000 2.056 225 L HA -0.146 4.193 4.340 -0.001 0.000 0.207 225 L C 2.212 179.016 176.870 -0.110 0.000 1.078 225 L CA 1.148 55.882 54.840 -0.176 0.000 0.749 225 L CB -0.188 41.593 42.059 -0.463 0.000 0.901 225 L HN -0.062 nan 8.230 nan 0.000 0.433 226 V N -0.393 119.440 119.914 -0.135 0.000 2.255 226 V HA -0.337 3.782 4.120 -0.001 0.000 0.247 226 V C 2.503 178.590 176.094 -0.011 0.000 1.051 226 V CA 2.156 64.406 62.300 -0.084 0.000 1.018 226 V CB -0.544 31.216 31.823 -0.105 0.000 0.641 226 V HN 0.397 nan 8.190 nan 0.000 0.445 227 L N 0.567 121.806 121.223 0.026 0.000 2.012 227 L HA -0.215 4.124 4.340 -0.001 0.000 0.210 227 L C 2.717 179.631 176.870 0.072 0.000 1.073 227 L CA 2.168 57.049 54.840 0.068 0.000 0.748 227 L CB -0.646 41.484 42.059 0.119 0.000 0.891 227 L HN 0.573 nan 8.230 nan 0.000 0.431 228 S N -0.895 114.855 115.700 0.084 0.000 2.348 228 S HA -0.111 4.358 4.470 -0.001 0.000 0.219 228 S C 1.873 176.567 174.600 0.156 0.000 1.033 228 S CA 0.931 59.205 58.200 0.124 0.000 0.974 228 S CB -0.333 62.956 63.200 0.148 0.000 0.868 228 S HN 0.325 nan 8.310 nan 0.000 0.459 229 M N 0.722 120.404 119.600 0.137 0.000 2.501 229 M HA 0.343 4.822 4.480 -0.001 0.000 0.261 229 M C 2.185 178.553 176.300 0.113 0.000 1.129 229 M CA 0.852 56.259 55.300 0.178 0.000 1.126 229 M CB -0.026 32.631 32.600 0.095 0.000 1.359 229 M HN 0.574 nan 8.290 nan 0.000 0.471 230 A N -0.327 122.525 122.820 0.053 0.000 2.070 230 A HA 0.278 4.597 4.320 -0.001 0.000 0.202 230 A C 1.649 179.250 177.584 0.029 0.000 1.277 230 A CA 0.143 52.199 52.037 0.032 0.000 0.872 230 A CB 0.127 19.113 19.000 -0.023 0.000 0.933 230 A HN 0.382 nan 8.150 nan 0.000 0.475 231 L N -1.103 120.136 121.223 0.027 0.000 2.616 231 L HA 0.286 4.625 4.340 -0.001 0.000 0.229 231 L C 1.507 178.391 176.870 0.023 0.000 1.110 231 L CA 0.541 55.393 54.840 0.020 0.000 0.884 231 L CB 0.118 42.190 42.059 0.021 0.000 1.115 231 L HN 0.508 nan 8.230 nan 0.000 0.481 232 G N 1.067 109.884 108.800 0.028 0.000 2.179 232 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.257 232 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.257 232 G C 0.144 175.049 174.900 0.008 0.000 1.010 232 G CA 0.149 45.252 45.100 0.004 0.000 0.736 232 G HN 0.198 nan 8.290 nan 0.000 0.513 233 K N -0.065 120.357 120.400 0.036 0.000 2.118 233 K HA 0.281 4.600 4.320 -0.001 0.000 0.267 233 K C 0.275 176.907 176.600 0.053 0.000 0.991 233 K CA -1.129 55.182 56.287 0.040 0.000 0.916 233 K CB 0.867 33.404 32.500 0.063 0.000 1.041 233 K HN 0.114 nan 8.250 nan 0.000 0.455 234 N N 1.677 120.397 118.700 0.033 0.000 3.193 234 N HA 0.031 4.770 4.740 -0.001 0.000 0.312 234 N C -1.329 174.238 175.510 0.095 0.000 1.261 234 N CA 0.002 53.083 53.050 0.051 0.000 1.208 234 N CB -0.259 38.220 38.487 -0.014 0.000 1.471 234 N HN 0.187 nan 8.380 nan 0.000 0.548 235 V N 2.749 122.741 119.914 0.131 0.000 2.409 235 V HA 0.351 4.470 4.120 -0.001 0.000 0.291 235 V C -0.464 175.764 176.094 0.222 0.000 1.020 235 V CA -0.957 61.433 62.300 0.149 0.000 0.848 235 V CB 0.778 32.673 31.823 0.120 0.000 0.990 235 V HN 0.222 nan 8.190 nan 0.000 0.430 236 F N 8.531 128.531 119.950 0.084 0.000 2.391 236 F HA 0.562 5.088 4.527 -0.001 0.000 0.359 236 F C -1.857 174.018 175.800 0.124 0.000 1.122 236 F CA -2.583 55.485 58.000 0.114 0.000 1.120 236 F CB 1.757 40.833 39.000 0.125 0.000 1.142 236 F HN 0.337 nan 8.300 nan 0.000 0.483 237 P HA 0.136 nan 4.420 nan 0.000 0.244 237 P C -0.056 177.193 177.300 -0.086 0.000 1.769 237 P CA 0.162 63.231 63.100 -0.053 0.000 1.102 237 P CB 0.616 32.330 31.700 0.024 0.000 1.937 238 A N 2.592 125.440 122.820 0.048 0.000 2.119 238 A HA -0.109 4.210 4.320 -0.001 0.000 0.217 238 A C 1.709 179.350 177.584 0.095 0.000 1.153 238 A CA 0.985 53.096 52.037 0.123 0.000 0.692 238 A CB -0.535 18.624 19.000 0.264 0.000 0.799 238 A HN 0.276 nan 8.150 nan 0.000 0.458 239 D N 0.567 121.040 120.400 0.121 0.000 2.310 239 D HA -0.084 4.555 4.640 -0.001 0.000 0.212 239 D C 0.283 176.534 176.300 -0.081 0.000 0.965 239 D CA 0.424 54.454 54.000 0.051 0.000 0.879 239 D CB -0.183 40.680 40.800 0.106 0.000 0.921 239 D HN 0.476 nan 8.370 nan 0.000 0.510 240 D N 1.224 121.653 120.400 0.047 0.000 2.450 240 D HA -0.075 4.565 4.640 -0.001 0.000 0.247 240 D C 1.224 177.501 176.300 -0.039 0.000 1.162 240 D CA -0.325 53.686 54.000 0.019 0.000 0.879 240 D CB 1.391 42.410 40.800 0.365 0.000 1.163 240 D HN -0.114 nan 8.370 nan 0.000 0.472 241 L N 5.415 126.567 121.223 -0.118 0.000 2.141 241 L HA 0.053 4.392 4.340 -0.001 0.000 0.209 241 L C 2.215 179.088 176.870 0.006 0.000 1.094 241 L CA 1.962 56.758 54.840 -0.074 0.000 0.763 241 L CB -0.792 41.196 42.059 -0.120 0.000 0.908 241 L HN 0.653 nan 8.230 nan 0.000 0.437 242 G N -1.305 107.529 108.800 0.057 0.000 2.402 242 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.216 242 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.216 242 G C 1.553 176.501 174.900 0.079 0.000 1.162 242 G CA 0.940 46.098 45.100 0.097 0.000 0.777 242 G HN 0.296 nan 8.290 nan 0.000 0.539 243 V N 0.854 120.785 119.914 0.029 0.000 2.287 243 V HA -0.223 3.896 4.120 -0.001 0.000 0.248 243 V C 2.953 179.111 176.094 0.107 0.000 1.053 243 V CA 2.212 64.496 62.300 -0.028 0.000 1.027 243 V CB -0.523 31.197 31.823 -0.172 0.000 0.646 243 V HN 0.322 nan 8.190 nan 0.000 0.447 244 R N -0.446 120.103 120.500 0.081 0.000 2.091 244 R HA -0.143 4.196 4.340 -0.001 0.000 0.238 244 R C 2.563 178.933 176.300 0.116 0.000 1.136 244 R CA 1.574 57.729 56.100 0.091 0.000 0.959 244 R CB -0.391 29.927 30.300 0.030 0.000 0.856 244 R HN 0.471 nan 8.270 nan 0.000 0.437 245 R N 0.303 120.862 120.500 0.097 0.000 2.080 245 R HA -0.122 4.218 4.340 -0.001 0.000 0.236 245 R C 2.423 178.836 176.300 0.189 0.000 1.137 245 R CA 1.568 57.735 56.100 0.112 0.000 0.943 245 R CB -0.481 29.864 30.300 0.074 0.000 0.846 245 R HN 0.231 nan 8.270 nan 0.000 0.431 246 A N 0.619 123.572 122.820 0.221 0.000 1.865 246 A HA -0.146 4.174 4.320 -0.001 0.000 0.217 246 A C 2.380 180.203 177.584 0.397 0.000 1.191 246 A CA 1.720 53.973 52.037 0.360 0.000 0.623 246 A CB -0.733 18.467 19.000 0.333 0.000 0.826 246 A HN 0.147 nan 8.150 nan 0.000 0.444 247 V N -0.031 120.116 119.914 0.389 0.000 2.407 247 V HA -0.220 3.899 4.120 -0.001 0.000 0.248 247 V C 2.772 179.196 176.094 0.550 0.000 1.055 247 V CA 2.314 64.924 62.300 0.515 0.000 1.049 247 V CB -0.807 31.312 31.823 0.493 0.000 0.662 247 V HN 0.561 nan 8.190 nan 0.000 0.455 248 S N -0.774 115.167 115.700 0.401 0.000 2.368 248 S HA -0.186 4.283 4.470 -0.001 0.000 0.224 248 S C 2.112 176.938 174.600 0.377 0.000 1.029 248 S CA 1.460 59.900 58.200 0.399 0.000 0.988 248 S CB -0.328 62.980 63.200 0.181 0.000 0.838 248 S HN 0.514 nan 8.310 nan 0.000 0.462 249 R N 0.830 121.514 120.500 0.307 0.000 2.073 249 R HA -0.010 4.329 4.340 -0.001 0.000 0.234 249 R C 2.157 178.595 176.300 0.229 0.000 1.134 249 R CA 1.160 57.424 56.100 0.273 0.000 0.952 249 R CB -0.359 30.129 30.300 0.313 0.000 0.850 249 R HN 0.354 nan 8.270 nan 0.000 0.433 250 L N -1.012 120.328 121.223 0.194 0.000 2.056 250 L HA -0.163 4.176 4.340 -0.001 0.000 0.207 250 L C 1.583 178.264 176.870 -0.315 0.000 1.078 250 L CA 1.352 56.107 54.840 -0.142 0.000 0.749 250 L CB -0.216 41.617 42.059 -0.375 0.000 0.901 250 L HN 0.264 nan 8.230 nan 0.000 0.433 251 Y N -3.130 117.208 120.300 0.063 0.000 2.430 251 Y HA 0.174 4.723 4.550 -0.001 0.000 0.248 251 Y C 0.806 176.385 175.900 -0.536 0.000 1.108 251 Y CA -0.176 57.775 58.100 -0.249 0.000 1.264 251 Y CB 0.523 38.761 38.460 -0.370 0.000 1.172 251 Y HN -0.039 nan 8.280 nan 0.000 0.520 252 F N -0.159 119.895 119.950 0.174 0.000 2.815 252 F HA 0.286 4.812 4.527 -0.001 0.000 0.335 252 F C 0.079 175.931 175.800 0.086 0.000 1.179 252 F CA -0.752 57.319 58.000 0.118 0.000 1.204 252 F CB 0.029 39.095 39.000 0.111 0.000 1.050 252 F HN -0.072 nan 8.300 nan 0.000 0.510 253 N N 0.404 119.213 118.700 0.182 0.000 2.741 253 N HA -0.222 4.517 4.740 -0.001 0.000 0.251 253 N C 1.357 176.949 175.510 0.137 0.000 1.112 253 N CA 1.065 54.191 53.050 0.127 0.000 0.750 253 N CB -1.432 37.115 38.487 0.100 0.000 1.119 253 N HN 0.732 nan 8.380 nan 0.000 0.561 254 G N -0.276 108.629 108.800 0.175 0.000 2.176 254 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.253 254 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.253 254 G C -0.249 174.725 174.900 0.124 0.000 0.979 254 G CA 0.442 45.628 45.100 0.144 0.000 0.641 254 G HN 0.574 nan 8.290 nan 0.000 0.530 255 E N 0.294 120.580 120.200 0.144 0.000 2.166 255 E HA 0.390 4.739 4.350 -0.001 0.000 0.279 255 E C 0.444 177.077 176.600 0.055 0.000 1.095 255 E CA -0.697 55.760 56.400 0.094 0.000 0.888 255 E CB 1.249 31.011 29.700 0.103 0.000 1.041 255 E HN 0.374 nan 8.360 nan 0.000 0.414 256 I N 4.110 124.694 120.570 0.023 0.000 2.742 256 I HA -0.175 3.995 4.170 -0.001 0.000 0.287 256 I C 0.031 176.098 176.117 -0.083 0.000 1.186 256 I CA 0.647 61.941 61.300 -0.010 0.000 1.417 256 I CB 0.088 38.085 38.000 -0.005 0.000 1.377 256 I HN 0.385 nan 8.210 nan 0.000 0.556 257 Q N 5.342 125.053 119.800 -0.150 0.000 2.204 257 Q HA 0.412 4.751 4.340 -0.001 0.000 0.254 257 Q C 0.070 175.985 176.000 -0.142 0.000 0.981 257 Q CA -0.595 55.057 55.803 -0.251 0.000 0.897 257 Q CB 1.341 29.748 28.738 -0.552 0.000 1.273 257 Q HN 0.774 nan 8.270 nan 0.000 0.464 258 S N -0.640 114.979 115.700 -0.135 0.000 2.593 258 S HA 0.301 4.770 4.470 -0.001 0.000 0.269 258 S C 1.107 175.677 174.600 -0.050 0.000 1.334 258 S CA -0.008 58.146 58.200 -0.077 0.000 1.015 258 S CB 0.884 64.045 63.200 -0.065 0.000 0.912 258 S HN 0.675 nan 8.310 nan 0.000 0.541 259 A N 0.917 123.727 122.820 -0.016 0.000 1.908 259 A HA -0.151 4.169 4.320 -0.001 0.000 0.218 259 A C 2.157 179.757 177.584 0.027 0.000 1.181 259 A CA 1.826 53.877 52.037 0.023 0.000 0.627 259 A CB -1.232 17.788 19.000 0.034 0.000 0.818 259 A HN 1.011 nan 8.150 nan 0.000 0.445 260 E N -0.483 119.719 120.200 0.003 0.000 2.085 260 E HA -0.280 4.069 4.350 -0.001 0.000 0.194 260 E C 2.046 178.635 176.600 -0.019 0.000 0.994 260 E CA 1.709 58.108 56.400 -0.002 0.000 0.801 260 E CB -0.060 29.634 29.700 -0.011 0.000 0.743 260 E HN 0.461 nan 8.360 nan 0.000 0.453 261 K N 0.295 120.665 120.400 -0.050 0.000 2.062 261 K HA -0.073 4.246 4.320 -0.001 0.000 0.205 261 K C 1.920 178.488 176.600 -0.055 0.000 1.051 261 K CA 1.158 57.397 56.287 -0.079 0.000 0.941 261 K CB -0.463 31.923 32.500 -0.189 0.000 0.719 261 K HN 0.021 nan 8.250 nan 0.000 0.440 262 V N 0.985 120.883 119.914 -0.027 0.000 2.343 262 V HA -0.179 3.940 4.120 -0.001 0.000 0.247 262 V C 2.584 178.700 176.094 0.037 0.000 1.051 262 V CA 2.107 64.439 62.300 0.053 0.000 1.036 262 V CB -0.501 31.407 31.823 0.141 0.000 0.654 262 V HN 0.370 nan 8.190 nan 0.000 0.451 263 R N -0.215 120.327 120.500 0.069 0.000 2.105 263 R HA -0.229 4.110 4.340 -0.001 0.000 0.239 263 R C 2.416 178.668 176.300 -0.079 0.000 1.135 263 R CA 2.019 58.154 56.100 0.059 0.000 0.967 263 R CB -0.221 30.125 30.300 0.076 0.000 0.861 263 R HN 0.703 nan 8.270 nan 0.000 0.442 264 E N 0.313 120.463 120.200 -0.083 0.000 2.031 264 E HA -0.211 4.138 4.350 -0.001 0.000 0.193 264 E C 1.931 178.402 176.600 -0.216 0.000 0.994 264 E CA 1.273 57.604 56.400 -0.115 0.000 0.800 264 E CB 0.003 29.663 29.700 -0.067 0.000 0.752 264 E HN 0.230 nan 8.360 nan 0.000 0.447 265 I N 1.576 121.988 120.570 -0.264 0.000 2.113 265 I HA -0.327 3.842 4.170 -0.001 0.000 0.242 265 I C 2.658 178.266 176.117 -0.848 0.000 1.064 265 I CA 1.597 62.597 61.300 -0.501 0.000 1.320 265 I CB -1.593 36.122 38.000 -0.475 0.000 1.028 265 I HN 0.230 nan 8.210 nan 0.000 0.406 266 A N 0.541 122.806 122.820 -0.926 0.000 1.892 266 A HA -0.251 4.068 4.320 -0.001 0.000 0.218 266 A C 2.500 179.745 177.584 -0.566 0.000 1.188 266 A CA 1.798 53.145 52.037 -1.149 0.000 0.631 266 A CB -0.687 17.647 19.000 -1.111 0.000 0.822 266 A HN 0.347 nan 8.150 nan 0.000 0.447 267 R N -0.773 119.523 120.500 -0.339 0.000 2.080 267 R HA -0.132 4.207 4.340 -0.001 0.000 0.236 267 R C 2.183 178.394 176.300 -0.149 0.000 1.137 267 R CA 1.572 57.565 56.100 -0.178 0.000 0.943 267 R CB -0.299 29.927 30.300 -0.124 0.000 0.846 267 R HN 0.546 nan 8.270 nan 0.000 0.431 268 E N -0.031 120.050 120.200 -0.198 0.000 2.072 268 E HA -0.133 4.217 4.350 -0.001 0.000 0.190 268 E C 1.904 178.444 176.600 -0.099 0.000 0.982 268 E CA 1.238 57.555 56.400 -0.139 0.000 0.803 268 E CB 0.041 29.647 29.700 -0.157 0.000 0.755 268 E HN 0.331 nan 8.360 nan 0.000 0.453 269 R N -1.268 119.118 120.500 -0.191 0.000 2.316 269 R HA 0.162 4.502 4.340 -0.001 0.000 0.201 269 R C 1.663 178.208 176.300 0.410 0.000 0.888 269 R CA 0.009 56.096 56.100 -0.020 0.000 1.041 269 R CB 0.353 30.532 30.300 -0.201 0.000 1.115 269 R HN 0.058 nan 8.270 nan 0.000 0.559 270 F N 0.332 120.329 119.950 0.079 0.000 2.582 270 F HA 0.358 4.884 4.527 -0.001 0.000 0.290 270 F C 1.841 177.651 175.800 0.018 0.000 1.115 270 F CA 0.260 58.330 58.000 0.117 0.000 1.445 270 F CB -0.909 38.009 39.000 -0.136 0.000 1.126 270 F HN 0.131 nan 8.300 nan 0.000 0.574 271 G N 2.280 111.181 108.800 0.167 0.000 2.652 271 G HA2 -0.415 3.544 3.960 -0.001 0.000 0.318 271 G HA3 -0.415 3.544 3.960 -0.001 0.000 0.318 271 G C 1.422 176.228 174.900 -0.156 0.000 1.295 271 G CA 0.974 46.077 45.100 0.005 0.000 0.999 271 G HN 0.478 nan 8.290 nan 0.000 0.548 272 R N 0.045 120.332 120.500 -0.354 0.000 2.316 272 R HA 0.203 4.542 4.340 -0.001 0.000 0.202 272 R C 1.602 177.515 176.300 -0.645 0.000 1.029 272 R CA 1.816 57.616 56.100 -0.501 0.000 1.018 272 R CB -0.207 29.712 30.300 -0.635 0.000 0.888 272 R HN 0.392 nan 8.270 nan 0.000 0.471 273 F N 0.551 120.261 119.950 -0.400 0.000 2.639 273 F HA 0.434 4.960 4.527 -0.001 0.000 0.302 273 F C 2.062 177.768 175.800 -0.156 0.000 1.097 273 F CA -0.315 57.485 58.000 -0.334 0.000 1.294 273 F CB 0.634 39.307 39.000 -0.544 0.000 1.027 273 F HN 0.069 nan 8.300 nan 0.000 0.550 274 A N 0.448 123.308 122.820 0.067 0.000 1.917 274 A HA -0.234 4.085 4.320 -0.001 0.000 0.219 274 A C 2.458 180.218 177.584 0.293 0.000 1.182 274 A CA 1.765 53.915 52.037 0.187 0.000 0.633 274 A CB -0.567 18.543 19.000 0.184 0.000 0.819 274 A HN 0.347 nan 8.150 nan 0.000 0.448 275 R N -0.501 120.122 120.500 0.205 0.000 2.092 275 R HA -0.130 4.210 4.340 -0.001 0.000 0.231 275 R C 1.424 177.820 176.300 0.161 0.000 1.119 275 R CA 1.607 57.828 56.100 0.202 0.000 0.970 275 R CB -0.273 30.084 30.300 0.095 0.000 0.864 275 R HN 0.601 nan 8.270 nan 0.000 0.440 276 D N 0.268 120.729 120.400 0.102 0.000 2.103 276 D HA -0.141 4.499 4.640 -0.001 0.000 0.199 276 D C 1.958 178.411 176.300 0.254 0.000 0.978 276 D CA 1.213 55.270 54.000 0.095 0.000 0.829 276 D CB -0.076 40.790 40.800 0.109 0.000 0.981 276 D HN 0.278 nan 8.370 nan 0.000 0.464 277 I N 1.117 121.763 120.570 0.127 0.000 2.286 277 I HA -0.248 3.921 4.170 -0.001 0.000 0.248 277 I C 2.455 178.663 176.117 0.153 0.000 1.115 277 I CA 0.348 61.650 61.300 0.003 0.000 1.392 277 I CB -0.143 37.582 38.000 -0.457 0.000 1.065 277 I HN -0.015 nan 8.210 nan 0.000 0.418 278 L N 0.479 121.862 121.223 0.266 0.000 2.051 278 L HA -0.262 4.077 4.340 -0.001 0.000 0.214 278 L C 2.185 179.110 176.870 0.092 0.000 1.076 278 L CA 2.101 57.033 54.840 0.153 0.000 0.758 278 L CB -0.756 41.415 42.059 0.187 0.000 0.890 278 L HN 0.046 nan 8.230 nan 0.000 0.433 279 F N -1.331 118.643 119.950 0.040 0.000 2.146 279 F HA -0.171 4.355 4.527 -0.001 0.000 0.298 279 F C 2.266 177.953 175.800 -0.189 0.000 1.096 279 F CA 1.408 59.410 58.000 0.005 0.000 1.275 279 F CB -1.113 37.752 39.000 -0.225 0.000 1.008 279 F HN 0.087 nan 8.300 nan 0.000 0.480 280 Y N -0.202 120.067 120.300 -0.051 0.000 2.224 280 Y HA -0.195 4.355 4.550 -0.001 0.000 0.289 280 Y C 2.356 178.211 175.900 -0.075 0.000 1.146 280 Y CA 1.165 59.172 58.100 -0.155 0.000 1.182 280 Y CB -0.861 37.590 38.460 -0.015 0.000 0.983 280 Y HN -0.003 nan 8.280 nan 0.000 0.524 281 L N -2.037 119.245 121.223 0.098 0.000 2.056 281 L HA -0.205 4.134 4.340 -0.001 0.000 0.207 281 L C 2.053 178.923 176.870 0.000 0.000 1.078 281 L CA 0.995 55.871 54.840 0.061 0.000 0.749 281 L CB -0.628 41.434 42.059 0.006 0.000 0.901 281 L HN 0.127 nan 8.230 nan 0.000 0.433 282 F N 0.193 120.106 119.950 -0.061 0.000 2.102 282 F HA -0.219 4.307 4.527 -0.001 0.000 0.298 282 F C 2.347 177.908 175.800 -0.398 0.000 1.105 282 F CA 1.219 59.067 58.000 -0.252 0.000 1.239 282 F CB -0.886 37.885 39.000 -0.382 0.000 0.991 282 F HN -0.076 nan 8.300 nan 0.000 0.474 283 L N -1.621 119.432 121.223 -0.282 0.000 2.012 283 L HA -0.295 4.044 4.340 -0.001 0.000 0.210 283 L C 2.431 179.119 176.870 -0.303 0.000 1.073 283 L CA 1.577 56.034 54.840 -0.638 0.000 0.748 283 L CB -0.893 40.428 42.059 -1.230 0.000 0.891 283 L HN 0.118 nan 8.230 nan 0.000 0.431 284 Y N 0.935 121.184 120.300 -0.086 0.000 2.165 284 Y HA -0.336 4.213 4.550 -0.001 0.000 0.286 284 Y C 2.333 178.336 175.900 0.172 0.000 1.155 284 Y CA 2.024 60.278 58.100 0.257 0.000 1.164 284 Y CB -0.334 38.291 38.460 0.276 0.000 0.978 284 Y HN 0.291 nan 8.280 nan 0.000 0.513 285 D N -0.790 119.659 120.400 0.082 0.000 2.097 285 D HA -0.157 4.483 4.640 -0.001 0.000 0.195 285 D C 2.283 178.526 176.300 -0.094 0.000 0.989 285 D CA 1.483 55.478 54.000 -0.008 0.000 0.827 285 D CB -0.101 40.726 40.800 0.045 0.000 0.966 285 D HN 0.227 nan 8.370 nan 0.000 0.456 286 R N -1.009 119.338 120.500 -0.255 0.000 2.103 286 R HA -0.153 4.187 4.340 -0.001 0.000 0.234 286 R C 2.323 178.509 176.300 -0.191 0.000 1.132 286 R CA 1.692 57.553 56.100 -0.398 0.000 0.925 286 R CB -0.507 29.246 30.300 -0.912 0.000 0.842 286 R HN 0.287 nan 8.270 nan 0.000 0.430 287 F N -1.193 118.833 119.950 0.126 0.000 2.187 287 F HA 0.000 4.527 4.527 -0.001 0.000 0.295 287 F C 1.251 177.251 175.800 0.333 0.000 1.091 287 F CA 0.583 58.737 58.000 0.258 0.000 1.308 287 F CB -0.160 39.065 39.000 0.375 0.000 1.030 287 F HN -0.096 nan 8.300 nan 0.000 0.487 288 F N 0.363 120.327 119.950 0.022 0.000 2.942 288 F HA 0.503 5.030 4.527 -0.001 0.000 0.324 288 F C 0.366 176.045 175.800 -0.202 0.000 1.265 288 F CA -0.645 57.270 58.000 -0.141 0.000 1.255 288 F CB 0.165 38.971 39.000 -0.324 0.000 1.048 288 F HN -0.146 nan 8.300 nan 0.000 0.512 295 V N 0.000 119.909 119.914 -0.008 0.000 2.409 295 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 295 V CA 0.000 62.297 62.300 -0.006 0.000 1.235 295 V CB 0.000 31.820 31.823 -0.006 0.000 1.184 295 V HN 0.000 nan 8.190 nan 0.000 0.556