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 3juw_1_B DATA FIRST_RESID 5 DATA SEQUENCE RQVLKTDRLV LEPQSXARFD QWFAXERQRD EAGHRDLTED QAWLRLCARQ DATA SEQUENCE GXWDAYACGF YYLLDPVSGE XRGEAGFQFR RRGFGPGFDN HPEAAWAVAS DATA SEQUENCE AHQGRGLAAE AXQALLAHHD RSSXXQRVVA LIARSNLPSL RLAERLGFRG DATA SEQUENCE YSDVAFDGAA HLLLERA 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.219 176.300 -0.135 0.000 0.893 5 R CA 0.000 56.008 56.100 -0.154 0.000 0.921 5 R CB 0.000 30.040 30.300 -0.433 0.000 0.687 6 Q N 0.930 120.720 119.800 -0.017 0.000 2.222 6 Q HA 0.589 4.928 4.340 -0.001 0.000 0.252 6 Q C -0.351 175.664 176.000 0.026 0.000 0.926 6 Q CA -0.952 54.854 55.803 0.006 0.000 0.899 6 Q CB 2.021 30.790 28.738 0.051 0.000 1.250 6 Q HN 0.075 nan 8.270 nan 0.000 0.441 7 V N 3.392 123.317 119.914 0.018 0.000 2.614 7 V HA 0.189 4.309 4.120 -0.001 0.000 0.291 7 V C 0.204 176.312 176.094 0.023 0.000 1.049 7 V CA -0.317 62.009 62.300 0.044 0.000 1.038 7 V CB 0.557 32.396 31.823 0.027 0.000 0.980 7 V HN 0.631 nan 8.190 nan 0.000 0.481 8 L N 4.934 126.158 121.223 0.003 0.000 2.344 8 L HA 0.636 4.975 4.340 -0.001 0.000 0.272 8 L C -0.072 176.774 176.870 -0.041 0.000 1.035 8 L CA -0.813 53.991 54.840 -0.060 0.000 0.807 8 L CB 1.427 43.383 42.059 -0.171 0.000 1.237 8 L HN 0.512 nan 8.230 nan 0.000 0.442 9 K N 1.070 121.449 120.400 -0.035 0.000 2.376 9 K HA 0.494 4.813 4.320 -0.001 0.000 0.257 9 K C -0.475 176.107 176.600 -0.029 0.000 0.939 9 K CA -0.531 55.742 56.287 -0.023 0.000 0.809 9 K CB 2.407 34.903 32.500 -0.008 0.000 1.121 9 K HN 0.757 nan 8.250 nan 0.000 0.425 10 T N -2.101 112.434 114.554 -0.031 0.000 2.844 10 T HA 0.211 4.560 4.350 -0.001 0.000 0.274 10 T C 0.789 175.477 174.700 -0.019 0.000 0.991 10 T CA -0.616 61.466 62.100 -0.030 0.000 0.983 10 T CB 0.717 69.559 68.868 -0.043 0.000 1.310 10 T HN 0.304 nan 8.240 nan 0.000 0.596 11 D N 0.126 120.515 120.400 -0.018 0.000 2.158 11 D HA -0.063 4.576 4.640 -0.001 0.000 0.197 11 D C 1.846 178.141 176.300 -0.008 0.000 0.995 11 D CA 1.378 55.371 54.000 -0.011 0.000 0.846 11 D CB 0.030 40.824 40.800 -0.011 0.000 0.941 11 D HN 0.509 nan 8.370 nan 0.000 0.456 12 R N -1.375 119.119 120.500 -0.010 0.000 2.521 12 R HA 0.333 4.672 4.340 -0.001 0.000 0.289 12 R C 0.043 176.339 176.300 -0.006 0.000 0.936 12 R CA -0.088 56.009 56.100 -0.005 0.000 1.089 12 R CB 1.240 31.539 30.300 -0.002 0.000 1.348 12 R HN 0.046 nan 8.270 nan 0.000 0.536 13 L N 0.584 121.800 121.223 -0.011 0.000 2.341 13 L HA 0.546 4.885 4.340 -0.001 0.000 0.267 13 L C -0.596 176.272 176.870 -0.005 0.000 1.009 13 L CA -1.254 53.580 54.840 -0.009 0.000 0.819 13 L CB 2.520 44.568 42.059 -0.018 0.000 1.323 13 L HN -0.291 nan 8.230 nan 0.000 0.425 14 V N 2.940 122.861 119.914 0.011 0.000 2.483 14 V HA 0.426 4.546 4.120 -0.001 0.000 0.295 14 V C -0.177 175.944 176.094 0.046 0.000 1.035 14 V CA -0.497 61.816 62.300 0.022 0.000 0.896 14 V CB 1.772 33.615 31.823 0.034 0.000 0.986 14 V HN 0.444 nan 8.190 nan 0.000 0.447 15 L N 4.590 125.834 121.223 0.035 0.000 2.276 15 L HA 0.604 4.943 4.340 -0.001 0.000 0.286 15 L C -0.008 177.004 176.870 0.238 0.000 1.024 15 L CA -0.142 54.749 54.840 0.085 0.000 0.826 15 L CB 1.294 43.269 42.059 -0.140 0.000 1.211 15 L HN 0.674 nan 8.230 nan 0.000 0.422 16 E N 5.719 126.096 120.200 0.295 0.000 2.155 16 E HA 0.387 4.736 4.350 -0.001 0.000 0.264 16 E C -2.507 174.127 176.600 0.056 0.000 0.886 16 E CA -2.169 54.347 56.400 0.194 0.000 0.752 16 E CB 1.964 31.776 29.700 0.186 0.000 1.133 16 E HN 0.220 nan 8.360 nan 0.000 0.414 17 P HA -0.146 nan 4.420 nan 0.000 0.259 17 P C -0.829 176.094 177.300 -0.629 0.000 1.163 17 P CA 0.717 63.336 63.100 -0.802 0.000 0.760 17 P CB 0.308 31.189 31.700 -1.365 0.000 0.762 18 Q N 1.649 121.105 119.800 -0.572 0.000 2.337 18 Q HA 0.311 4.650 4.340 -0.001 0.000 0.270 18 Q C 0.595 176.345 176.000 -0.416 0.000 1.002 18 Q CA 0.495 55.841 55.803 -0.761 0.000 0.888 18 Q CB 0.433 28.773 28.738 -0.663 0.000 1.222 18 Q HN 0.576 nan 8.270 nan 0.000 0.400 22 R N -0.407 120.205 120.500 0.187 0.000 2.568 22 R HA 0.272 4.611 4.340 -0.001 0.000 0.288 22 R C 1.122 177.553 176.300 0.219 0.000 1.077 22 R CA -0.036 56.118 56.100 0.090 0.000 1.102 22 R CB -0.374 29.779 30.300 -0.245 0.000 1.278 22 R HN 0.488 nan 8.270 nan 0.000 0.560 23 F N 2.345 122.434 119.950 0.231 0.000 2.087 23 F HA -0.305 4.221 4.527 -0.001 0.000 0.299 23 F C 1.561 177.629 175.800 0.446 0.000 1.100 23 F CA 1.892 60.117 58.000 0.376 0.000 1.226 23 F CB 0.095 39.365 39.000 0.450 0.000 0.983 23 F HN 0.050 nan 8.300 nan 0.000 0.479 24 D N -0.301 120.179 120.400 0.134 0.000 2.117 24 D HA -0.227 4.412 4.640 -0.001 0.000 0.197 24 D C 2.218 178.507 176.300 -0.018 0.000 0.987 24 D CA 1.495 55.502 54.000 0.013 0.000 0.829 24 D CB -0.614 40.264 40.800 0.130 0.000 0.961 24 D HN 0.514 nan 8.370 nan 0.000 0.460 25 Q N -0.640 119.174 119.800 0.024 0.000 2.079 25 Q HA -0.163 4.176 4.340 -0.001 0.000 0.200 25 Q C 2.124 178.137 176.000 0.022 0.000 0.974 25 Q CA 1.181 56.981 55.803 -0.006 0.000 0.840 25 Q CB -0.199 28.520 28.738 -0.032 0.000 0.898 25 Q HN 0.371 nan 8.270 nan 0.000 0.430 26 W N 0.139 121.366 121.300 -0.122 0.000 2.418 26 W HA -0.193 4.466 4.660 -0.001 0.000 0.292 26 W C 1.683 178.222 176.519 0.035 0.000 1.213 26 W CA 1.027 58.363 57.345 -0.016 0.000 1.283 26 W CB -0.437 29.101 29.460 0.129 0.000 1.119 26 W HN 0.249 nan 8.180 nan 0.000 0.542 27 F N 1.755 121.533 119.950 -0.287 0.000 2.126 27 F HA 0.058 4.584 4.527 -0.001 0.000 0.299 27 F C 1.793 177.374 175.800 -0.365 0.000 1.096 27 F CA 1.040 58.728 58.000 -0.520 0.000 1.255 27 F CB -1.437 37.133 39.000 -0.717 0.000 0.997 27 F HN -0.112 nan 8.300 nan 0.000 0.479 31 R N 1.500 121.842 120.500 -0.263 0.000 2.170 31 R HA -0.069 4.270 4.340 -0.001 0.000 0.242 31 R C 1.710 177.923 176.300 -0.145 0.000 1.145 31 R CA 1.248 57.208 56.100 -0.233 0.000 0.984 31 R CB -0.217 29.833 30.300 -0.416 0.000 0.869 31 R HN 0.395 nan 8.270 nan 0.000 0.455 32 Q N -0.126 119.593 119.800 -0.136 0.000 2.360 32 Q HA 0.085 4.424 4.340 -0.001 0.000 0.202 32 Q C 0.378 176.343 176.000 -0.059 0.000 0.915 32 Q CA -0.103 55.648 55.803 -0.088 0.000 0.943 32 Q CB 0.402 29.092 28.738 -0.079 0.000 1.064 32 Q HN 0.076 nan 8.270 nan 0.000 0.511 33 R N 2.008 122.474 120.500 -0.057 0.000 2.235 33 R HA 0.036 4.375 4.340 -0.001 0.000 0.338 33 R C -0.894 175.393 176.300 -0.021 0.000 1.087 33 R CA -0.231 55.838 56.100 -0.052 0.000 0.948 33 R CB 0.340 30.579 30.300 -0.103 0.000 1.099 33 R HN -0.132 nan 8.270 nan 0.000 0.483 34 D N 4.024 124.411 120.400 -0.022 0.000 2.489 34 D HA 0.004 4.643 4.640 -0.001 0.000 0.237 34 D C -0.918 175.388 176.300 0.010 0.000 1.212 34 D CA 0.605 54.602 54.000 -0.004 0.000 1.058 34 D CB 0.107 40.901 40.800 -0.010 0.000 1.098 34 D HN 0.603 nan 8.370 nan 0.000 0.509 35 E N 1.389 121.618 120.200 0.048 0.000 2.397 35 E HA 0.442 4.791 4.350 -0.001 0.000 0.293 35 E C -1.247 175.452 176.600 0.164 0.000 0.930 35 E CA -0.916 55.537 56.400 0.088 0.000 0.793 35 E CB 1.077 30.809 29.700 0.053 0.000 1.259 35 E HN 0.269 nan 8.360 nan 0.000 0.406 36 A N 2.164 125.052 122.820 0.114 0.000 2.565 36 A HA 0.414 4.733 4.320 -0.001 0.000 0.237 36 A C 1.272 178.918 177.584 0.103 0.000 1.053 36 A CA 1.350 53.438 52.037 0.086 0.000 0.755 36 A CB -0.420 18.607 19.000 0.045 0.000 0.980 36 A HN 1.393 nan 8.150 nan 0.000 0.506 37 G N 1.114 109.912 108.800 -0.003 0.000 2.176 37 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.253 37 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.253 37 G C 0.521 175.120 174.900 -0.501 0.000 0.979 37 G CA 0.841 45.827 45.100 -0.190 0.000 0.641 37 G HN 1.045 nan 8.290 nan 0.000 0.530 38 H N -0.703 118.385 119.070 0.031 0.000 1.920 38 H HA 0.090 4.646 4.556 -0.001 0.000 0.186 38 H C 2.557 177.882 175.328 -0.006 0.000 0.924 38 H CA 0.418 56.470 56.048 0.007 0.000 1.039 38 H CB -0.254 29.501 29.762 -0.012 0.000 1.126 38 H HN 0.431 nan 8.280 nan 0.000 0.379 39 R N 2.022 122.594 120.500 0.120 0.000 2.200 39 R HA -0.090 4.249 4.340 -0.001 0.000 0.234 39 R C 0.067 176.387 176.300 0.033 0.000 1.127 39 R CA 2.018 58.142 56.100 0.039 0.000 0.989 39 R CB -0.305 30.010 30.300 0.026 0.000 0.869 39 R HN 0.291 nan 8.270 nan 0.000 0.459 40 D N 0.470 120.899 120.400 0.049 0.000 2.462 40 D HA 0.124 4.763 4.640 -0.001 0.000 0.221 40 D C 0.199 176.545 176.300 0.077 0.000 1.173 40 D CA -0.397 53.633 54.000 0.050 0.000 0.831 40 D CB -0.115 40.706 40.800 0.035 0.000 1.001 40 D HN 0.142 nan 8.370 nan 0.000 0.499 41 L N 1.777 123.068 121.223 0.112 0.000 2.416 41 L HA 0.181 4.520 4.340 -0.001 0.000 0.272 41 L C 1.197 178.205 176.870 0.230 0.000 1.161 41 L CA -0.162 54.770 54.840 0.154 0.000 0.845 41 L CB 0.791 42.968 42.059 0.196 0.000 1.119 41 L HN 0.085 nan 8.230 nan 0.000 0.464 42 T N -1.524 113.124 114.554 0.156 0.000 2.828 42 T HA 0.049 4.399 4.350 -0.001 0.000 0.290 42 T C 0.957 175.708 174.700 0.086 0.000 1.019 42 T CA -0.585 61.609 62.100 0.157 0.000 1.031 42 T CB 1.257 70.180 68.868 0.091 0.000 1.001 42 T HN 0.741 nan 8.240 nan 0.000 0.531 43 E N 0.251 120.478 120.200 0.044 0.000 2.085 43 E HA -0.251 4.098 4.350 -0.001 0.000 0.194 43 E C 1.508 178.059 176.600 -0.081 0.000 0.994 43 E CA 1.726 57.972 56.400 -0.257 0.000 0.801 43 E CB -0.172 29.509 29.700 -0.032 0.000 0.743 43 E HN 0.858 nan 8.360 nan 0.000 0.453 44 D N -0.307 120.089 120.400 -0.006 0.000 2.117 44 D HA -0.152 4.488 4.640 -0.001 0.000 0.198 44 D C 1.981 178.346 176.300 0.108 0.000 0.982 44 D CA 1.165 55.186 54.000 0.036 0.000 0.828 44 D CB 0.082 40.888 40.800 0.010 0.000 0.967 44 D HN 0.211 nan 8.370 nan 0.000 0.464 45 Q N -0.138 119.713 119.800 0.085 0.000 2.061 45 Q HA -0.144 4.196 4.340 -0.001 0.000 0.204 45 Q C 2.276 178.374 176.000 0.163 0.000 0.984 45 Q CA 1.645 57.510 55.803 0.104 0.000 0.846 45 Q CB -0.251 28.536 28.738 0.082 0.000 0.902 45 Q HN 0.339 nan 8.270 nan 0.000 0.421 46 A N 0.984 123.911 122.820 0.179 0.000 1.908 46 A HA -0.218 4.101 4.320 -0.001 0.000 0.218 46 A C 1.782 179.709 177.584 0.571 0.000 1.181 46 A CA 1.334 53.602 52.037 0.384 0.000 0.627 46 A CB -1.204 17.873 19.000 0.128 0.000 0.818 46 A HN 0.741 nan 8.150 nan 0.000 0.445 47 W N 0.588 121.958 121.300 0.117 0.000 2.358 47 W HA -0.144 4.515 4.660 -0.002 0.000 0.303 47 W C 1.638 178.095 176.519 -0.104 0.000 1.208 47 W CA 1.687 58.894 57.345 -0.230 0.000 1.274 47 W CB -0.404 28.723 29.460 -0.555 0.000 1.138 47 W HN 0.314 nan 8.180 nan 0.000 0.515 48 L N 0.468 121.737 121.223 0.075 0.000 2.093 48 L HA -0.207 4.132 4.340 -0.001 0.000 0.208 48 L C 2.869 179.704 176.870 -0.059 0.000 1.085 48 L CA 1.548 56.374 54.840 -0.024 0.000 0.755 48 L CB -0.890 41.206 42.059 0.062 0.000 0.904 48 L HN -0.060 nan 8.230 nan 0.000 0.435 49 R N 0.379 120.908 120.500 0.047 0.000 2.080 49 R HA -0.234 4.105 4.340 -0.001 0.000 0.236 49 R C 2.339 178.574 176.300 -0.109 0.000 1.137 49 R CA 1.744 57.880 56.100 0.060 0.000 0.943 49 R CB -0.365 30.094 30.300 0.265 0.000 0.846 49 R HN 0.170 nan 8.270 nan 0.000 0.431 50 L N 0.693 121.774 121.223 -0.236 0.000 2.083 50 L HA -0.201 4.138 4.340 -0.001 0.000 0.209 50 L C 2.313 178.919 176.870 -0.440 0.000 1.083 50 L CA 1.617 56.147 54.840 -0.517 0.000 0.752 50 L CB -0.545 41.166 42.059 -0.580 0.000 0.899 50 L HN 0.377 nan 8.230 nan 0.000 0.433 51 C N -1.006 117.994 119.300 -0.499 0.000 2.413 51 C HA -0.197 4.263 4.460 -0.001 0.000 0.276 51 C C 2.992 177.846 174.990 -0.227 0.000 1.236 51 C CA 0.728 59.490 59.018 -0.425 0.000 1.735 51 C CB -1.554 25.927 27.740 -0.431 0.000 2.031 51 C HN 0.706 nan 8.230 nan 0.000 0.474 52 A N 0.368 123.086 122.820 -0.169 0.000 1.940 52 A HA -0.181 4.138 4.320 -0.001 0.000 0.219 52 A C 2.245 179.787 177.584 -0.070 0.000 1.176 52 A CA 1.452 53.435 52.037 -0.090 0.000 0.631 52 A CB -0.430 18.536 19.000 -0.056 0.000 0.814 52 A HN 0.570 nan 8.150 nan 0.000 0.446 53 R N -0.627 119.803 120.500 -0.117 0.000 2.081 53 R HA -0.162 4.177 4.340 -0.001 0.000 0.235 53 R C 2.346 178.680 176.300 0.056 0.000 1.131 53 R CA 1.825 57.884 56.100 -0.069 0.000 0.960 53 R CB -0.799 29.396 30.300 -0.175 0.000 0.856 53 R HN 0.836 nan 8.270 nan 0.000 0.436 54 Q N 0.159 119.944 119.800 -0.025 0.000 2.079 54 Q HA -0.026 4.313 4.340 -0.001 0.000 0.200 54 Q C 0.913 176.947 176.000 0.057 0.000 0.974 54 Q CA 1.216 57.034 55.803 0.025 0.000 0.840 54 Q CB -0.291 28.382 28.738 -0.108 0.000 0.898 54 Q HN 0.329 nan 8.270 nan 0.000 0.430 58 D N 0.803 121.278 120.400 0.125 0.000 2.144 58 D HA -0.088 4.551 4.640 -0.001 0.000 0.200 58 D C 2.065 178.296 176.300 -0.117 0.000 0.978 58 D CA 2.204 56.209 54.000 0.008 0.000 0.833 58 D CB 0.009 40.791 40.800 -0.031 0.000 0.961 58 D HN 0.075 nan 8.370 nan 0.000 0.470 59 A N -1.229 121.420 122.820 -0.284 0.000 1.935 59 A HA -0.001 4.318 4.320 -0.001 0.000 0.214 59 A C 1.135 178.284 177.584 -0.725 0.000 1.178 59 A CA 0.891 52.558 52.037 -0.617 0.000 0.640 59 A CB -0.403 17.981 19.000 -1.027 0.000 0.825 59 A HN 0.399 nan 8.150 nan 0.000 0.447 60 Y N -2.496 117.743 120.300 -0.101 0.000 2.471 60 Y HA 0.516 5.065 4.550 -0.001 0.000 0.249 60 Y C 1.397 177.267 175.900 -0.050 0.000 1.116 60 Y CA -0.506 57.506 58.100 -0.146 0.000 1.240 60 Y CB 0.008 38.295 38.460 -0.288 0.000 1.251 60 Y HN 0.392 nan 8.280 nan 0.000 0.527 61 A N 0.123 122.994 122.820 0.086 0.000 2.826 61 A HA -0.240 4.079 4.320 -0.001 0.000 0.274 61 A C 0.500 178.141 177.584 0.096 0.000 1.443 61 A CA 0.876 53.024 52.037 0.185 0.000 0.833 61 A CB -2.393 16.702 19.000 0.158 0.000 1.023 61 A HN 0.759 nan 8.150 nan 0.000 0.600 62 C N -4.465 114.690 119.300 -0.241 0.000 3.291 62 C HA 1.040 5.499 4.460 -0.001 0.000 0.316 62 C C 0.821 175.067 174.990 -1.241 0.000 1.391 62 C CA 0.135 58.705 59.018 -0.746 0.000 1.394 62 C CB 1.310 28.968 27.740 -0.136 0.000 1.744 62 C HN 2.469 nan 8.230 nan 0.000 0.461 63 G N -0.059 107.897 108.800 -1.407 0.000 2.485 63 G HA2 0.501 4.460 3.960 -0.001 0.000 0.182 63 G HA3 0.501 4.460 3.960 -0.001 0.000 0.182 63 G C -1.819 173.004 174.900 -0.127 0.000 1.172 63 G CA -0.466 44.168 45.100 -0.777 0.000 0.996 63 G HN 0.730 nan 8.290 nan 0.000 0.496 64 F N 0.341 120.257 119.950 -0.056 0.000 2.377 64 F HA 0.795 5.321 4.527 -0.001 0.000 0.328 64 F C -0.380 175.485 175.800 0.108 0.000 1.094 64 F CA -0.383 57.685 58.000 0.115 0.000 1.093 64 F CB 1.447 40.480 39.000 0.054 0.000 1.214 64 F HN 0.284 nan 8.300 nan 0.000 0.518 65 Y N 1.140 121.495 120.300 0.092 0.000 2.462 65 Y HA 0.416 4.965 4.550 -0.001 0.000 0.346 65 Y C -0.946 174.970 175.900 0.026 0.000 0.976 65 Y CA -1.128 56.995 58.100 0.038 0.000 1.044 65 Y CB 1.025 39.512 38.460 0.046 0.000 1.230 65 Y HN 0.304 nan 8.280 nan 0.000 0.455 66 Y N 2.206 122.677 120.300 0.285 0.000 2.309 66 Y HA 0.316 4.865 4.550 -0.001 0.000 0.327 66 Y C -0.403 175.600 175.900 0.172 0.000 1.172 66 Y CA -0.923 57.313 58.100 0.226 0.000 1.280 66 Y CB 0.402 38.963 38.460 0.168 0.000 1.234 66 Y HN 0.342 nan 8.280 nan 0.000 0.512 67 L N 4.792 126.190 121.223 0.291 0.000 2.260 67 L HA 0.365 4.704 4.340 -0.001 0.000 0.289 67 L C -0.609 176.319 176.870 0.097 0.000 1.057 67 L CA 0.150 55.077 54.840 0.144 0.000 0.811 67 L CB 0.109 42.218 42.059 0.083 0.000 1.184 67 L HN 0.435 nan 8.230 nan 0.000 0.429 68 L N 2.665 123.933 121.223 0.075 0.000 2.346 68 L HA 0.436 4.775 4.340 -0.001 0.000 0.274 68 L C 0.112 176.984 176.870 0.003 0.000 1.007 68 L CA -0.809 54.051 54.840 0.034 0.000 0.818 68 L CB 1.894 43.988 42.059 0.059 0.000 1.284 68 L HN 0.486 nan 8.230 nan 0.000 0.424 69 D N 3.865 124.254 120.400 -0.019 0.000 2.401 69 D HA 0.053 4.692 4.640 -0.001 0.000 0.254 69 D C -1.729 174.574 176.300 0.005 0.000 1.192 69 D CA -1.194 52.800 54.000 -0.010 0.000 0.885 69 D CB 1.864 42.657 40.800 -0.010 0.000 1.147 69 D HN 0.265 nan 8.370 nan 0.000 0.478 70 P HA -0.117 nan 4.420 nan 0.000 0.221 70 P C 1.307 178.614 177.300 0.011 0.000 1.145 70 P CA 0.446 63.553 63.100 0.011 0.000 0.795 70 P CB 0.452 32.158 31.700 0.009 0.000 0.775 71 V N -0.416 119.505 119.914 0.011 0.000 2.581 71 V HA -0.069 4.050 4.120 -0.001 0.000 0.240 71 V C 2.361 178.463 176.094 0.013 0.000 1.054 71 V CA 2.031 64.339 62.300 0.012 0.000 1.076 71 V CB -0.908 30.922 31.823 0.013 0.000 0.748 71 V HN 0.209 nan 8.190 nan 0.000 0.474 72 S N -0.169 115.539 115.700 0.013 0.000 2.478 72 S HA 0.222 4.691 4.470 -0.001 0.000 0.222 72 S C 1.766 176.372 174.600 0.010 0.000 1.008 72 S CA 0.899 59.107 58.200 0.014 0.000 0.928 72 S CB 0.633 63.845 63.200 0.019 0.000 0.781 72 S HN 1.133 nan 8.310 nan 0.000 0.518 73 G N 1.258 110.062 108.800 0.007 0.000 2.184 73 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.264 73 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.264 73 G C 0.009 174.903 174.900 -0.010 0.000 0.975 73 G CA 0.491 45.593 45.100 0.003 0.000 0.642 73 G HN 0.717 nan 8.290 nan 0.000 0.536 77 G N 1.339 110.176 108.800 0.061 0.000 2.345 77 G HA2 0.197 4.156 3.960 -0.001 0.000 0.285 77 G HA3 0.197 4.156 3.960 -0.001 0.000 0.285 77 G C -1.950 173.107 174.900 0.263 0.000 1.297 77 G CA -0.592 44.603 45.100 0.158 0.000 0.875 77 G HN 0.101 nan 8.290 nan 0.000 0.506 78 E N -1.331 119.051 120.200 0.302 0.000 2.413 78 E HA 0.800 5.149 4.350 -0.001 0.000 0.277 78 E C -0.636 176.077 176.600 0.188 0.000 0.958 78 E CA -0.724 55.894 56.400 0.363 0.000 0.779 78 E CB 2.274 32.360 29.700 0.644 0.000 1.278 78 E HN 2.039 nan 8.360 nan 0.000 0.456 79 A N 0.615 123.360 122.820 -0.124 0.000 2.608 79 A HA 0.918 5.238 4.320 -0.001 0.000 0.292 79 A C -0.135 176.910 177.584 -0.899 0.000 1.066 79 A CA -0.084 51.680 52.037 -0.455 0.000 0.676 79 A CB 1.357 20.277 19.000 -0.132 0.000 1.277 79 A HN 1.461 nan 8.150 nan 0.000 0.413 80 G N -0.887 107.282 108.800 -1.052 0.000 2.302 80 G HA2 0.517 4.476 3.960 -0.001 0.000 0.264 80 G HA3 0.517 4.476 3.960 -0.001 0.000 0.264 80 G C -1.507 172.836 174.900 -0.927 0.000 1.335 80 G CA -0.364 44.198 45.100 -0.897 0.000 0.982 80 G HN 1.215 nan 8.290 nan 0.000 0.473 81 F N 1.371 121.325 119.950 0.006 0.000 2.546 81 F HA 0.774 5.300 4.527 -0.001 0.000 0.320 81 F C 0.472 176.337 175.800 0.108 0.000 1.076 81 F CA -0.473 57.532 58.000 0.007 0.000 0.928 81 F CB 2.404 41.309 39.000 -0.158 0.000 1.189 81 F HN 0.740 nan 8.300 nan 0.000 0.465 82 Q N 0.956 120.830 119.800 0.124 0.000 2.418 82 Q HA 0.603 4.942 4.340 -0.001 0.000 0.282 82 Q C -2.173 173.692 176.000 -0.224 0.000 1.044 82 Q CA -0.866 54.964 55.803 0.045 0.000 0.813 82 Q CB 2.559 31.334 28.738 0.061 0.000 1.428 82 Q HN 0.498 nan 8.270 nan 0.000 0.402 83 F N 1.236 121.160 119.950 -0.043 0.000 2.411 83 F HA 0.573 5.100 4.527 -0.001 0.000 0.352 83 F C 0.237 176.011 175.800 -0.044 0.000 1.123 83 F CA -0.505 57.426 58.000 -0.115 0.000 1.044 83 F CB 1.347 40.162 39.000 -0.307 0.000 1.135 83 F HN 0.321 nan 8.300 nan 0.000 0.461 84 R N 2.223 122.774 120.500 0.085 0.000 2.912 84 R HA 0.593 4.932 4.340 -0.001 0.000 0.262 84 R C -0.496 175.852 176.300 0.080 0.000 1.057 84 R CA -1.122 55.024 56.100 0.076 0.000 0.981 84 R CB 1.808 32.140 30.300 0.053 0.000 1.201 84 R HN 0.452 nan 8.270 nan 0.000 0.484 85 R N 1.621 122.151 120.500 0.050 0.000 2.738 85 R HA 0.290 4.630 4.340 -0.001 0.000 0.280 85 R C 0.589 176.863 176.300 -0.042 0.000 1.456 85 R CA -0.232 55.884 56.100 0.027 0.000 1.612 85 R CB 0.694 31.011 30.300 0.029 0.000 1.286 85 R HN 0.472 nan 8.270 nan 0.000 0.660 86 R N -0.197 120.239 120.500 -0.106 0.000 2.275 86 R HA 0.069 4.409 4.340 -0.001 0.000 0.199 86 R C 0.733 176.688 176.300 -0.575 0.000 0.989 86 R CA 0.820 56.732 56.100 -0.313 0.000 1.016 86 R CB 0.457 30.494 30.300 -0.439 0.000 0.918 86 R HN 0.591 nan 8.270 nan 0.000 0.473 87 G N 0.734 109.294 108.800 -0.400 0.000 2.134 87 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.209 87 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.209 87 G C 0.075 174.800 174.900 -0.292 0.000 0.993 87 G CA -0.456 44.458 45.100 -0.310 0.000 0.669 87 G HN 0.253 nan 8.290 nan 0.000 0.519 88 F N 1.860 121.837 119.950 0.044 0.000 2.701 88 F HA 0.512 5.038 4.527 -0.001 0.000 0.295 88 F C 1.676 177.519 175.800 0.071 0.000 1.165 88 F CA -0.000 57.992 58.000 -0.014 0.000 1.399 88 F CB -0.149 38.717 39.000 -0.223 0.000 0.996 88 F HN 0.889 nan 8.300 nan 0.000 0.513 89 G N 1.174 110.091 108.800 0.196 0.000 2.796 89 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.226 89 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.226 89 G C -2.105 172.920 174.900 0.208 0.000 1.381 89 G CA -0.682 44.522 45.100 0.174 0.000 0.867 89 G HN 0.134 nan 8.290 nan 0.000 0.552 90 P HA 0.144 nan 4.420 nan 0.000 0.231 90 P C 1.626 179.054 177.300 0.213 0.000 1.168 90 P CA 1.563 64.771 63.100 0.179 0.000 0.779 90 P CB 0.073 31.853 31.700 0.133 0.000 0.844 91 G N -2.832 106.066 108.800 0.162 0.000 2.985 91 G HA2 -0.049 3.911 3.960 -0.001 0.000 0.209 91 G HA3 -0.049 3.911 3.960 -0.001 0.000 0.209 91 G C 0.708 175.539 174.900 -0.115 0.000 1.165 91 G CA 0.108 45.210 45.100 0.003 0.000 0.776 91 G HN 0.223 nan 8.290 nan 0.000 0.541 92 F N -0.208 119.737 119.950 -0.008 0.000 2.334 92 F HA 0.312 4.839 4.527 -0.001 0.000 0.269 92 F C -0.023 175.863 175.800 0.144 0.000 0.879 92 F CA -0.493 57.540 58.000 0.055 0.000 1.102 92 F CB 0.579 39.691 39.000 0.187 0.000 1.032 92 F HN -0.131 nan 8.300 nan 0.000 0.782 93 D N 1.599 122.213 120.400 0.356 0.000 2.449 93 D HA 0.005 4.644 4.640 -0.001 0.000 0.236 93 D C 0.294 176.722 176.300 0.214 0.000 1.149 93 D CA 0.908 55.046 54.000 0.230 0.000 0.878 93 D CB 0.063 40.971 40.800 0.181 0.000 1.198 93 D HN 0.300 nan 8.370 nan 0.000 0.446 94 N N 0.581 119.383 118.700 0.169 0.000 2.716 94 N HA -0.264 4.475 4.740 -0.001 0.000 0.250 94 N C -0.960 174.688 175.510 0.231 0.000 1.033 94 N CA 0.413 53.594 53.050 0.218 0.000 0.727 94 N CB -0.707 37.842 38.487 0.103 0.000 0.950 94 N HN 0.440 nan 8.380 nan 0.000 0.541 95 H N -0.842 118.196 119.070 -0.053 0.000 2.679 95 H HA 0.463 5.018 4.556 -0.001 0.000 0.367 95 H C -2.268 172.678 175.328 -0.637 0.000 1.162 95 H CA -1.493 54.444 56.048 -0.185 0.000 1.181 95 H CB 1.447 31.075 29.762 -0.225 0.000 1.693 95 H HN -0.002 nan 8.280 nan 0.000 0.538 96 P HA 0.038 nan 4.420 nan 0.000 0.271 96 P C -0.717 176.363 177.300 -0.366 0.000 1.226 96 P CA 0.088 62.683 63.100 -0.843 0.000 0.765 96 P CB 0.538 31.888 31.700 -0.583 0.000 0.835 97 E N 2.538 122.552 120.200 -0.311 0.000 2.176 97 E HA 0.547 4.896 4.350 -0.001 0.000 0.267 97 E C -0.963 175.655 176.600 0.030 0.000 0.893 97 E CA -1.038 55.278 56.400 -0.140 0.000 0.761 97 E CB 1.180 30.750 29.700 -0.217 0.000 1.133 97 E HN 0.417 nan 8.360 nan 0.000 0.409 98 A N 3.101 125.973 122.820 0.087 0.000 2.327 98 A HA 0.757 5.076 4.320 -0.001 0.000 0.283 98 A C -0.622 176.949 177.584 -0.023 0.000 1.127 98 A CA 0.123 52.161 52.037 0.001 0.000 0.810 98 A CB 1.033 20.152 19.000 0.198 0.000 1.066 98 A HN 0.666 nan 8.150 nan 0.000 0.492 99 A N 1.014 123.836 122.820 0.005 0.000 2.594 99 A HA 0.817 5.137 4.320 -0.001 0.000 0.295 99 A C -1.228 176.415 177.584 0.098 0.000 1.071 99 A CA -0.336 51.664 52.037 -0.062 0.000 0.685 99 A CB 0.756 19.841 19.000 0.142 0.000 1.285 99 A HN 1.981 nan 8.150 nan 0.000 0.405 100 W N -0.831 120.476 121.300 0.010 0.000 3.137 100 W HA 0.842 5.501 4.660 -0.002 0.000 0.324 100 W C -0.647 175.911 176.519 0.064 0.000 1.253 100 W CA -0.572 56.764 57.345 -0.014 0.000 1.183 100 W CB 1.332 30.738 29.460 -0.089 0.000 1.424 100 W HN 1.628 nan 8.180 nan 0.000 0.566 101 A N 1.660 124.658 122.820 0.296 0.000 2.512 101 A HA 0.635 4.955 4.320 -0.001 0.000 0.294 101 A C -2.023 175.680 177.584 0.198 0.000 1.054 101 A CA -0.758 51.390 52.037 0.185 0.000 0.756 101 A CB 1.039 20.097 19.000 0.095 0.000 1.293 101 A HN 0.845 nan 8.150 nan 0.000 0.395 102 V N 2.062 122.079 119.914 0.170 0.000 2.532 102 V HA 0.668 4.787 4.120 -0.001 0.000 0.295 102 V C 1.105 177.272 176.094 0.121 0.000 1.041 102 V CA -0.029 62.358 62.300 0.144 0.000 0.926 102 V CB 1.514 33.420 31.823 0.139 0.000 0.992 102 V HN 1.471 nan 8.190 nan 0.000 0.457 103 A N 3.603 126.503 122.820 0.133 0.000 2.507 103 A HA 0.247 4.566 4.320 -0.001 0.000 0.235 103 A C 1.586 179.256 177.584 0.143 0.000 1.070 103 A CA 0.445 52.566 52.037 0.140 0.000 0.768 103 A CB 0.046 19.161 19.000 0.192 0.000 1.011 103 A HN 0.900 nan 8.150 nan 0.000 0.502 104 S N 0.983 116.729 115.700 0.076 0.000 2.368 104 S HA -0.104 4.365 4.470 -0.001 0.000 0.225 104 S C 1.948 176.543 174.600 -0.008 0.000 1.030 104 S CA 1.559 59.773 58.200 0.023 0.000 0.999 104 S CB -0.284 62.913 63.200 -0.005 0.000 0.844 104 S HN 1.058 nan 8.310 nan 0.000 0.459 105 A N -0.003 122.788 122.820 -0.048 0.000 2.238 105 A HA 0.064 4.383 4.320 -0.001 0.000 0.208 105 A C 1.017 178.364 177.584 -0.395 0.000 1.177 105 A CA 0.451 52.355 52.037 -0.220 0.000 0.804 105 A CB -0.261 18.567 19.000 -0.286 0.000 0.823 105 A HN 0.541 nan 8.150 nan 0.000 0.482 106 H N -0.777 118.299 119.070 0.010 0.000 2.923 106 H HA 0.192 4.747 4.556 -0.001 0.000 0.268 106 H C -0.042 175.298 175.328 0.020 0.000 1.148 106 H CA -0.153 55.905 56.048 0.016 0.000 1.146 106 H CB 0.347 30.124 29.762 0.024 0.000 1.607 106 H HN 0.619 nan 8.280 nan 0.000 0.566 107 Q N -0.185 119.668 119.800 0.089 0.000 2.317 107 Q HA 0.355 4.694 4.340 -0.001 0.000 0.229 107 Q C 0.803 176.830 176.000 0.044 0.000 0.984 107 Q CA 0.310 56.155 55.803 0.070 0.000 0.911 107 Q CB 1.123 29.894 28.738 0.055 0.000 1.217 107 Q HN 0.470 nan 8.270 nan 0.000 0.501 108 G N 0.829 109.654 108.800 0.042 0.000 2.143 108 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.248 108 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.248 108 G C 0.370 175.285 174.900 0.024 0.000 0.991 108 G CA 0.245 45.362 45.100 0.028 0.000 0.689 108 G HN 0.606 nan 8.290 nan 0.000 0.522 109 R N -0.553 119.966 120.500 0.031 0.000 2.596 109 R HA 0.421 4.760 4.340 -0.001 0.000 0.369 109 R C 1.728 178.037 176.300 0.014 0.000 1.042 109 R CA 0.344 56.459 56.100 0.025 0.000 1.120 109 R CB 0.555 30.878 30.300 0.039 0.000 1.353 109 R HN 1.203 nan 8.270 nan 0.000 0.564 110 G N 1.459 110.264 108.800 0.007 0.000 2.153 110 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.252 110 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.252 110 G C 0.792 175.677 174.900 -0.025 0.000 0.994 110 G CA 0.276 45.367 45.100 -0.014 0.000 0.698 110 G HN 0.288 nan 8.290 nan 0.000 0.521 111 L N -0.584 120.636 121.223 -0.005 0.000 2.046 111 L HA -0.056 4.283 4.340 -0.001 0.000 0.208 111 L C 3.265 180.105 176.870 -0.051 0.000 1.077 111 L CA 2.001 56.834 54.840 -0.012 0.000 0.747 111 L CB -0.722 41.350 42.059 0.021 0.000 0.896 111 L HN 0.448 nan 8.230 nan 0.000 0.432 112 A N 0.042 122.824 122.820 -0.063 0.000 1.855 112 A HA -0.137 4.182 4.320 -0.001 0.000 0.215 112 A C 2.576 179.974 177.584 -0.310 0.000 1.191 112 A CA 1.609 53.542 52.037 -0.173 0.000 0.613 112 A CB -0.799 18.109 19.000 -0.153 0.000 0.829 112 A HN 0.376 nan 8.150 nan 0.000 0.442 113 A N -0.142 122.531 122.820 -0.245 0.000 1.903 113 A HA -0.284 4.035 4.320 -0.001 0.000 0.219 113 A C 2.070 179.551 177.584 -0.171 0.000 1.191 113 A CA 2.195 54.099 52.037 -0.220 0.000 0.638 113 A CB -0.699 18.222 19.000 -0.131 0.000 0.823 113 A HN 0.713 nan 8.150 nan 0.000 0.451 114 E N -0.087 120.040 120.200 -0.122 0.000 2.072 114 E HA 0.070 4.419 4.350 -0.001 0.000 0.191 114 E C 1.274 177.808 176.600 -0.111 0.000 0.985 114 E CA 0.563 56.908 56.400 -0.093 0.000 0.801 114 E CB -0.263 29.399 29.700 -0.063 0.000 0.750 114 E HN 0.636 nan 8.360 nan 0.000 0.452 118 A N 0.996 123.786 122.820 -0.051 0.000 1.898 118 A HA -0.052 4.267 4.320 -0.001 0.000 0.216 118 A C 1.817 179.408 177.584 0.011 0.000 1.181 118 A CA 1.137 53.154 52.037 -0.032 0.000 0.620 118 A CB -0.519 18.433 19.000 -0.079 0.000 0.819 118 A HN 0.294 nan 8.150 nan 0.000 0.442 119 L N -0.776 120.432 121.223 -0.025 0.000 2.046 119 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 119 L C 2.547 179.623 176.870 0.343 0.000 1.077 119 L CA 1.003 55.904 54.840 0.101 0.000 0.747 119 L CB -0.535 41.505 42.059 -0.032 0.000 0.896 119 L HN 0.357 nan 8.230 nan 0.000 0.432 120 L N -0.540 120.829 121.223 0.243 0.000 2.072 120 L HA -0.139 4.200 4.340 -0.001 0.000 0.205 120 L C 2.898 179.880 176.870 0.185 0.000 1.079 120 L CA 1.024 56.027 54.840 0.272 0.000 0.752 120 L CB -0.678 41.471 42.059 0.150 0.000 0.906 120 L HN 0.208 nan 8.230 nan 0.000 0.436 121 A N -0.820 122.073 122.820 0.121 0.000 1.883 121 A HA -0.304 4.015 4.320 -0.001 0.000 0.217 121 A C 2.301 179.949 177.584 0.106 0.000 1.186 121 A CA 1.895 53.981 52.037 0.082 0.000 0.624 121 A CB -1.030 18.004 19.000 0.058 0.000 0.822 121 A HN 0.506 nan 8.150 nan 0.000 0.444 122 H N -1.465 117.647 119.070 0.070 0.000 2.290 122 H HA -0.246 4.309 4.556 -0.001 0.000 0.298 122 H C 2.145 177.513 175.328 0.067 0.000 1.087 122 H CA 2.465 58.560 56.048 0.079 0.000 1.291 122 H CB -0.349 29.481 29.762 0.114 0.000 1.369 122 H HN 0.731 nan 8.280 nan 0.000 0.492 123 H N 0.541 119.648 119.070 0.062 0.000 2.352 123 H HA -0.116 4.439 4.556 -0.001 0.000 0.299 123 H C 1.777 177.010 175.328 -0.158 0.000 1.097 123 H CA 2.016 57.983 56.048 -0.135 0.000 1.311 123 H CB -0.132 29.448 29.762 -0.304 0.000 1.377 123 H HN 0.379 nan 8.280 nan 0.000 0.504 124 D N -0.162 120.192 120.400 -0.077 0.000 2.182 124 D HA -0.131 4.508 4.640 -0.001 0.000 0.201 124 D C 2.197 178.387 176.300 -0.183 0.000 0.986 124 D CA 1.076 55.004 54.000 -0.120 0.000 0.847 124 D CB -0.111 40.664 40.800 -0.041 0.000 0.942 124 D HN 0.498 nan 8.370 nan 0.000 0.467 125 R N 0.165 120.544 120.500 -0.200 0.000 2.080 125 R HA 0.080 4.420 4.340 -0.001 0.000 0.222 125 R C 2.451 178.605 176.300 -0.243 0.000 1.107 125 R CA 0.767 56.751 56.100 -0.193 0.000 0.980 125 R CB -0.165 30.038 30.300 -0.163 0.000 0.879 125 R HN -0.004 nan 8.270 nan 0.000 0.439 126 S N 0.755 116.245 115.700 -0.350 0.000 2.383 126 S HA -0.105 4.364 4.470 -0.001 0.000 0.229 126 S C 1.228 175.654 174.600 -0.290 0.000 1.030 126 S CA 1.383 59.395 58.200 -0.313 0.000 1.002 126 S CB -0.076 62.913 63.200 -0.351 0.000 0.829 126 S HN 0.452 nan 8.310 nan 0.000 0.467 131 R N 1.582 122.113 120.500 0.052 0.000 2.401 131 R HA 0.463 4.802 4.340 -0.001 0.000 0.299 131 R C -1.239 175.107 176.300 0.076 0.000 1.064 131 R CA 0.018 56.147 56.100 0.047 0.000 1.000 131 R CB 0.504 30.837 30.300 0.054 0.000 0.973 131 R HN 0.357 nan 8.270 nan 0.000 0.438 132 V N 6.060 125.997 119.914 0.039 0.000 2.581 132 V HA 0.405 4.524 4.120 -0.001 0.000 0.303 132 V C -0.025 176.204 176.094 0.225 0.000 1.041 132 V CA -0.632 61.721 62.300 0.088 0.000 0.907 132 V CB 1.726 33.611 31.823 0.103 0.000 0.994 132 V HN 0.691 nan 8.190 nan 0.000 0.442 133 V N 1.267 121.294 119.914 0.188 0.000 3.103 133 V HA 1.101 5.221 4.120 -0.001 0.000 0.318 133 V C -0.216 175.995 176.094 0.195 0.000 1.114 133 V CA -0.702 61.722 62.300 0.206 0.000 1.020 133 V CB 1.776 33.435 31.823 -0.274 0.000 1.085 133 V HN 1.321 nan 8.190 nan 0.000 0.446 134 A N 1.828 124.791 122.820 0.238 0.000 2.594 134 A HA 0.844 5.163 4.320 -0.001 0.000 0.295 134 A C -1.672 176.033 177.584 0.201 0.000 1.071 134 A CA -0.549 51.517 52.037 0.049 0.000 0.685 134 A CB 1.830 20.590 19.000 -0.401 0.000 1.285 134 A HN 1.812 nan 8.150 nan 0.000 0.405 135 L N 1.779 123.045 121.223 0.072 0.000 2.343 135 L HA 0.862 5.201 4.340 -0.001 0.000 0.278 135 L C -1.403 175.417 176.870 -0.084 0.000 0.996 135 L CA -0.218 54.601 54.840 -0.035 0.000 0.831 135 L CB 0.671 42.690 42.059 -0.068 0.000 1.232 135 L HN 0.565 nan 8.230 nan 0.000 0.413 136 I N 4.457 124.986 120.570 -0.067 0.000 2.656 136 I HA 0.605 4.775 4.170 -0.001 0.000 0.292 136 I C 0.004 176.032 176.117 -0.148 0.000 1.144 136 I CA -0.933 60.312 61.300 -0.091 0.000 1.038 136 I CB 2.162 40.072 38.000 -0.149 0.000 1.244 136 I HN 0.755 nan 8.210 nan 0.000 0.420 137 A N 4.103 126.742 122.820 -0.301 0.000 2.511 137 A HA 0.207 4.526 4.320 -0.001 0.000 0.242 137 A C 1.243 178.640 177.584 -0.311 0.000 1.069 137 A CA -0.029 51.624 52.037 -0.639 0.000 0.763 137 A CB 0.303 18.974 19.000 -0.549 0.000 1.001 137 A HN 0.877 nan 8.150 nan 0.000 0.498 138 R N 1.911 122.244 120.500 -0.278 0.000 2.127 138 R HA -0.138 4.201 4.340 -0.001 0.000 0.238 138 R C 2.130 178.360 176.300 -0.116 0.000 1.134 138 R CA 2.445 58.453 56.100 -0.153 0.000 0.975 138 R CB -0.519 29.709 30.300 -0.120 0.000 0.865 138 R HN 0.867 nan 8.270 nan 0.000 0.447 139 S N -0.768 114.852 115.700 -0.133 0.000 2.522 139 S HA -0.015 4.454 4.470 -0.001 0.000 0.227 139 S C 0.815 175.371 174.600 -0.073 0.000 0.986 139 S CA 0.242 58.389 58.200 -0.088 0.000 0.929 139 S CB -0.301 62.850 63.200 -0.081 0.000 0.769 139 S HN 0.260 nan 8.310 nan 0.000 0.529 140 N N 1.804 120.451 118.700 -0.089 0.000 3.034 140 N HA 0.278 5.018 4.740 -0.001 0.000 0.265 140 N C 0.682 176.174 175.510 -0.030 0.000 1.166 140 N CA -0.281 52.733 53.050 -0.060 0.000 1.081 140 N CB -0.307 38.134 38.487 -0.078 0.000 1.378 140 N HN 0.386 nan 8.380 nan 0.000 0.520 141 L N 2.035 123.248 121.223 -0.017 0.000 2.012 141 L HA -0.068 4.271 4.340 -0.001 0.000 0.210 141 L C -0.544 176.340 176.870 0.023 0.000 1.073 141 L CA 1.221 56.061 54.840 -0.000 0.000 0.748 141 L CB -1.468 40.590 42.059 -0.001 0.000 0.891 141 L HN 0.336 nan 8.230 nan 0.000 0.431 142 P HA -0.088 nan 4.420 nan 0.000 0.216 142 P C 1.772 179.131 177.300 0.098 0.000 1.153 142 P CA 1.288 64.421 63.100 0.055 0.000 0.848 142 P CB 0.060 31.791 31.700 0.052 0.000 0.787 143 S N -0.486 115.280 115.700 0.108 0.000 2.382 143 S HA -0.077 4.392 4.470 -0.001 0.000 0.228 143 S C 1.862 176.570 174.600 0.181 0.000 1.027 143 S CA 1.027 59.344 58.200 0.195 0.000 0.991 143 S CB -1.102 62.146 63.200 0.080 0.000 0.823 143 S HN 0.104 nan 8.310 nan 0.000 0.469 144 L N 0.712 121.985 121.223 0.083 0.000 2.093 144 L HA -0.049 4.290 4.340 -0.001 0.000 0.208 144 L C 2.740 179.666 176.870 0.093 0.000 1.085 144 L CA 1.065 55.948 54.840 0.071 0.000 0.755 144 L CB -0.378 41.696 42.059 0.024 0.000 0.904 144 L HN 0.196 nan 8.230 nan 0.000 0.435 145 R N -0.230 120.317 120.500 0.079 0.000 2.080 145 R HA -0.211 4.128 4.340 -0.001 0.000 0.236 145 R C 2.250 178.600 176.300 0.082 0.000 1.137 145 R CA 1.647 57.788 56.100 0.069 0.000 0.943 145 R CB -0.565 29.765 30.300 0.050 0.000 0.846 145 R HN 0.166 nan 8.270 nan 0.000 0.431 146 L N 0.696 121.979 121.223 0.100 0.000 2.046 146 L HA -0.095 4.244 4.340 -0.001 0.000 0.208 146 L C 2.178 179.104 176.870 0.092 0.000 1.077 146 L CA 2.017 56.895 54.840 0.062 0.000 0.747 146 L CB -0.755 41.327 42.059 0.038 0.000 0.896 146 L HN 0.156 nan 8.230 nan 0.000 0.432 147 A N -0.368 122.577 122.820 0.209 0.000 1.902 147 A HA -0.228 4.092 4.320 -0.001 0.000 0.217 147 A C 2.068 179.843 177.584 0.320 0.000 1.181 147 A CA 1.807 54.015 52.037 0.285 0.000 0.623 147 A CB -0.636 18.489 19.000 0.208 0.000 0.818 147 A HN 0.675 nan 8.150 nan 0.000 0.443 148 E N -0.179 120.142 120.200 0.202 0.000 2.077 148 E HA -0.215 4.135 4.350 -0.001 0.000 0.193 148 E C 2.176 178.850 176.600 0.123 0.000 0.989 148 E CA 1.191 57.690 56.400 0.165 0.000 0.800 148 E CB -0.306 29.458 29.700 0.107 0.000 0.746 148 E HN 0.567 nan 8.360 nan 0.000 0.452 149 R N 0.712 121.265 120.500 0.088 0.000 2.127 149 R HA -0.080 4.259 4.340 -0.001 0.000 0.238 149 R C 2.219 178.544 176.300 0.041 0.000 1.134 149 R CA 0.945 57.073 56.100 0.046 0.000 0.975 149 R CB -0.299 30.012 30.300 0.018 0.000 0.865 149 R HN 0.189 nan 8.270 nan 0.000 0.447 150 L N -0.807 120.468 121.223 0.086 0.000 2.599 150 L HA 0.151 4.490 4.340 -0.001 0.000 0.230 150 L C 1.221 178.098 176.870 0.013 0.000 1.141 150 L CA 0.543 55.427 54.840 0.073 0.000 0.877 150 L CB 0.160 42.308 42.059 0.149 0.000 1.009 150 L HN 0.490 nan 8.230 nan 0.000 0.447 151 G N -0.928 107.895 108.800 0.038 0.000 2.179 151 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.220 151 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.220 151 G C 0.099 174.954 174.900 -0.075 0.000 0.990 151 G CA -0.674 44.392 45.100 -0.056 0.000 0.646 151 G HN 0.127 nan 8.290 nan 0.000 0.517 152 F N 0.680 120.674 119.950 0.073 0.000 2.429 152 F HA 0.745 5.271 4.527 -0.002 0.000 0.348 152 F C 1.035 176.891 175.800 0.093 0.000 1.109 152 F CA -0.086 57.975 58.000 0.101 0.000 1.232 152 F CB 0.957 40.042 39.000 0.142 0.000 1.157 152 F HN 0.011 nan 8.300 nan 0.000 0.564 153 R N 0.634 121.312 120.500 0.296 0.000 2.621 153 R HA 0.505 4.844 4.340 -0.001 0.000 0.292 153 R C -0.300 176.148 176.300 0.247 0.000 0.969 153 R CA -0.663 55.562 56.100 0.209 0.000 0.887 153 R CB 1.800 32.182 30.300 0.137 0.000 1.180 153 R HN 0.779 nan 8.270 nan 0.000 0.450 154 G N 2.216 111.119 108.800 0.172 0.000 2.343 154 G HA2 0.109 4.068 3.960 -0.001 0.000 0.254 154 G HA3 0.109 4.068 3.960 -0.001 0.000 0.254 154 G C -0.068 174.935 174.900 0.172 0.000 1.277 154 G CA 0.029 45.204 45.100 0.124 0.000 0.909 154 G HN 0.856 nan 8.290 nan 0.000 0.502 155 Y N 0.272 120.589 120.300 0.028 0.000 2.453 155 Y HA 0.613 5.162 4.550 -0.001 0.000 0.247 155 Y C 0.477 176.368 175.900 -0.016 0.000 1.124 155 Y CA -0.305 57.804 58.100 0.015 0.000 1.243 155 Y CB 0.679 39.159 38.460 0.034 0.000 1.213 155 Y HN 0.588 nan 8.280 nan 0.000 0.523 156 S N 0.858 116.289 115.700 -0.450 0.000 2.560 156 S HA 0.340 4.809 4.470 -0.001 0.000 0.283 156 S C -2.295 172.068 174.600 -0.395 0.000 1.141 156 S CA -0.857 57.090 58.200 -0.423 0.000 0.902 156 S CB 0.754 63.584 63.200 -0.616 0.000 1.104 156 S HN 0.451 nan 8.310 nan 0.000 0.454 157 D N 1.983 122.225 120.400 -0.263 0.000 2.185 157 D HA 0.708 5.347 4.640 -0.001 0.000 0.247 157 D C 0.250 176.404 176.300 -0.243 0.000 1.027 157 D CA -0.745 53.112 54.000 -0.239 0.000 0.861 157 D CB 1.627 42.341 40.800 -0.142 0.000 1.202 157 D HN 0.541 nan 8.370 nan 0.000 0.453 158 V N -2.363 117.386 119.914 -0.275 0.000 3.167 158 V HA 0.941 5.061 4.120 -0.001 0.000 0.310 158 V C -0.649 175.384 176.094 -0.102 0.000 1.207 158 V CA -1.618 60.532 62.300 -0.251 0.000 1.059 158 V CB 1.388 32.852 31.823 -0.598 0.000 1.079 158 V HN 0.848 nan 8.190 nan 0.000 0.446 159 A N 1.217 124.036 122.820 -0.001 0.000 2.301 159 A HA 0.890 5.210 4.320 -0.001 0.000 0.312 159 A C -1.160 176.537 177.584 0.189 0.000 1.182 159 A CA -0.323 51.770 52.037 0.093 0.000 0.826 159 A CB 0.622 19.666 19.000 0.074 0.000 1.134 159 A HN 1.486 nan 8.150 nan 0.000 0.501 160 F N 1.932 121.862 119.950 -0.033 0.000 2.588 160 F HA 0.426 4.952 4.527 -0.001 0.000 0.318 160 F C -0.579 175.171 175.800 -0.083 0.000 1.155 160 F CA -0.627 57.289 58.000 -0.140 0.000 0.967 160 F CB 1.520 40.236 39.000 -0.473 0.000 1.236 160 F HN 0.739 nan 8.300 nan 0.000 0.455 161 D N 4.254 124.298 120.400 -0.594 0.000 2.723 161 D HA -0.162 4.478 4.640 -0.001 0.000 0.236 161 D C 1.004 177.232 176.300 -0.120 0.000 1.138 161 D CA 1.618 55.380 54.000 -0.396 0.000 0.676 161 D CB -1.195 39.364 40.800 -0.403 0.000 1.069 161 D HN 1.349 nan 8.370 nan 0.000 0.430 162 G N -0.664 108.094 108.800 -0.070 0.000 2.421 162 G HA2 0.063 4.022 3.960 -0.001 0.000 0.300 162 G HA3 0.063 4.022 3.960 -0.001 0.000 0.300 162 G C 0.309 175.229 174.900 0.034 0.000 0.974 162 G CA 1.061 46.156 45.100 -0.009 0.000 1.062 162 G HN 1.240 nan 8.290 nan 0.000 0.514 163 A N -0.975 121.908 122.820 0.105 0.000 2.572 163 A HA 1.016 5.335 4.320 -0.001 0.000 0.295 163 A C 0.214 177.921 177.584 0.204 0.000 1.072 163 A CA 0.231 52.345 52.037 0.129 0.000 0.691 163 A CB 1.165 20.244 19.000 0.131 0.000 1.291 163 A HN 2.083 nan 8.150 nan 0.000 0.404 164 A N 1.320 124.181 122.820 0.068 0.000 2.488 164 A HA 0.560 4.879 4.320 -0.001 0.000 0.249 164 A C -0.203 177.362 177.584 -0.031 0.000 1.083 164 A CA 0.531 52.587 52.037 0.032 0.000 0.768 164 A CB -0.425 18.555 19.000 -0.032 0.000 1.017 164 A HN 0.897 nan 8.150 nan 0.000 0.496 165 H N 0.376 119.385 119.070 -0.102 0.000 2.865 165 H HA 0.653 5.208 4.556 -0.001 0.000 0.372 165 H C -1.021 174.164 175.328 -0.238 0.000 1.173 165 H CA -0.603 55.354 56.048 -0.152 0.000 1.147 165 H CB 1.252 30.909 29.762 -0.175 0.000 1.805 165 H HN 0.510 nan 8.280 nan 0.000 0.553 166 L N 1.702 122.841 121.223 -0.139 0.000 2.334 166 L HA 0.354 4.693 4.340 -0.001 0.000 0.275 166 L C -0.588 176.088 176.870 -0.323 0.000 1.036 166 L CA -0.251 54.456 54.840 -0.221 0.000 0.807 166 L CB 1.065 43.038 42.059 -0.142 0.000 1.231 166 L HN 0.387 nan 8.230 nan 0.000 0.438 167 L N 4.134 125.057 121.223 -0.500 0.000 2.265 167 L HA 0.465 4.804 4.340 -0.001 0.000 0.288 167 L C -0.755 175.986 176.870 -0.215 0.000 1.058 167 L CA -0.477 54.038 54.840 -0.542 0.000 0.809 167 L CB 0.719 42.153 42.059 -1.042 0.000 1.179 167 L HN 0.354 nan 8.230 nan 0.000 0.429 168 L N 3.568 124.909 121.223 0.195 0.000 2.330 168 L HA 0.564 4.903 4.340 -0.001 0.000 0.271 168 L C -0.168 177.086 176.870 0.640 0.000 1.013 168 L CA -0.334 54.748 54.840 0.404 0.000 0.816 168 L CB 1.944 44.172 42.059 0.281 0.000 1.287 168 L HN 0.608 nan 8.230 nan 0.000 0.435 169 E N 0.949 121.488 120.200 0.564 0.000 2.340 169 E HA 0.677 5.026 4.350 -0.001 0.000 0.273 169 E C -1.198 175.510 176.600 0.179 0.000 0.891 169 E CA -1.152 55.455 56.400 0.345 0.000 0.757 169 E CB 2.662 32.369 29.700 0.013 0.000 1.231 169 E HN 0.454 nan 8.360 nan 0.000 0.439 170 R N 1.883 122.348 120.500 -0.059 0.000 2.451 170 R HA 0.627 4.966 4.340 -0.001 0.000 0.307 170 R C -1.093 175.100 176.300 -0.177 0.000 0.965 170 R CA -0.339 55.577 56.100 -0.308 0.000 0.865 170 R CB 1.569 31.284 30.300 -0.974 0.000 1.174 170 R HN 0.719 nan 8.270 nan 0.000 0.455 171 A N 0.000 122.749 122.820 -0.119 0.000 2.254 171 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 171 A CA 0.000 51.990 52.037 -0.078 0.000 0.836 171 A CB 0.000 18.965 19.000 -0.059 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486