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 2hhl_1_A DATA FIRST_RESID 5 DATA SEQUENCE QVIPIPSPPA KYLLPEVTVL DYGKKCVVID LDETLVHSSF KPISNADFIV DATA SEQUENCE PVEIDGTIHQ VYVLKRPHVD EFLQRMGQLF ECVLFTASLA KYADPVADLL DATA SEQUENCE DRWGVFRARL FRESCVFHRG NYVKDLSRLG RELSKVIIVD NSPASYIFHP DATA SEQUENCE ENAVPVQSWF DDMTDTELLD LIPFFEGLSR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.001 176.000 0.002 0.000 1.003 5 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 5 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 6 V N 2.261 122.176 119.914 0.002 0.000 2.215 6 V HA -0.194 3.926 4.120 0.001 0.000 0.249 6 V C 1.325 177.420 176.094 0.002 0.000 1.054 6 V CA 2.288 64.590 62.300 0.002 0.000 1.012 6 V CB -0.677 31.147 31.823 0.002 0.000 0.639 6 V HN 0.462 nan 8.190 nan 0.000 0.448 7 I N -1.819 118.752 120.570 0.002 0.000 2.437 7 I HA 0.581 4.752 4.170 0.001 0.000 0.298 7 I C -2.595 173.524 176.117 0.003 0.000 0.984 7 I CA -2.665 58.636 61.300 0.002 0.000 1.214 7 I CB 0.410 38.411 38.000 0.002 0.000 1.365 7 I HN -0.017 nan 8.210 nan 0.000 0.469 8 P HA 0.170 nan 4.420 nan 0.000 0.260 8 P C -0.345 176.957 177.300 0.003 0.000 1.185 8 P CA 0.034 63.136 63.100 0.003 0.000 0.763 8 P CB 0.046 31.748 31.700 0.003 0.000 0.776 9 I N 2.451 123.023 120.570 0.004 0.000 2.648 9 I HA 0.298 4.469 4.170 0.001 0.000 0.284 9 I C -1.880 174.240 176.117 0.005 0.000 1.153 9 I CA -2.058 59.244 61.300 0.004 0.000 1.426 9 I CB -0.595 37.408 38.000 0.004 0.000 1.381 9 I HN 0.198 nan 8.210 nan 0.000 0.571 10 P HA 0.107 nan 4.420 nan 0.000 0.268 10 P C -0.521 176.783 177.300 0.006 0.000 1.208 10 P CA -0.247 62.856 63.100 0.005 0.000 0.777 10 P CB 0.345 32.048 31.700 0.006 0.000 0.875 11 S N 3.159 118.863 115.700 0.007 0.000 2.596 11 S HA 0.111 4.582 4.470 0.001 0.000 0.298 11 S C -1.726 172.878 174.600 0.007 0.000 1.255 11 S CA -0.581 57.623 58.200 0.008 0.000 1.083 11 S CB -1.004 62.201 63.200 0.009 0.000 0.837 11 S HN 0.420 nan 8.310 nan 0.000 0.499 12 P HA 0.284 nan 4.420 nan 0.000 0.276 12 P C -2.333 174.969 177.300 0.004 0.000 1.235 12 P CA -1.361 61.742 63.100 0.005 0.000 0.772 12 P CB -0.437 31.265 31.700 0.004 0.000 0.871 13 P HA 0.181 nan 4.420 nan 0.000 0.268 13 P C -0.243 177.054 177.300 -0.005 0.000 1.204 13 P CA -0.229 62.872 63.100 0.002 0.000 0.768 13 P CB 0.481 32.182 31.700 0.001 0.000 0.842 14 A N 3.249 126.070 122.820 0.002 0.000 2.483 14 A HA 0.099 4.420 4.320 0.001 0.000 0.238 14 A C 1.317 178.878 177.584 -0.039 0.000 1.070 14 A CA -0.068 51.971 52.037 0.002 0.000 0.770 14 A CB 0.071 19.090 19.000 0.031 0.000 1.008 14 A HN 0.701 nan 8.150 nan 0.000 0.497 15 K N 0.102 120.441 120.400 -0.101 0.000 2.393 15 K HA 0.173 4.494 4.320 0.001 0.000 0.193 15 K C -0.934 175.399 176.600 -0.445 0.000 1.026 15 K CA 0.439 56.560 56.287 -0.277 0.000 1.064 15 K CB 0.076 32.344 32.500 -0.387 0.000 0.833 15 K HN 0.546 nan 8.250 nan 0.000 0.521 16 Y N 0.274 120.584 120.300 0.017 0.000 2.536 16 Y HA 0.295 4.845 4.550 0.001 0.000 0.347 16 Y C 0.952 176.851 175.900 -0.001 0.000 1.000 16 Y CA -1.504 56.605 58.100 0.015 0.000 1.051 16 Y CB 1.716 40.184 38.460 0.013 0.000 1.259 16 Y HN -0.268 nan 8.280 nan 0.000 0.468 17 L N 1.007 122.343 121.223 0.189 0.000 2.079 17 L HA -0.102 4.238 4.340 0.001 0.000 0.210 17 L C 0.057 176.923 176.870 -0.006 0.000 1.081 17 L CA 1.420 56.284 54.840 0.040 0.000 0.752 17 L CB -0.279 41.766 42.059 -0.024 0.000 0.896 17 L HN 0.374 nan 8.230 nan 0.000 0.433 18 L N -0.980 120.261 121.223 0.029 0.000 2.333 18 L HA 0.441 4.782 4.340 0.001 0.000 0.269 18 L C -2.150 174.737 176.870 0.029 0.000 1.010 18 L CA -2.149 52.686 54.840 -0.008 0.000 0.818 18 L CB 1.274 43.316 42.059 -0.028 0.000 1.306 18 L HN -0.199 nan 8.230 nan 0.000 0.430 19 P HA 0.108 nan 4.420 nan 0.000 0.275 19 P C -1.113 176.200 177.300 0.021 0.000 1.266 19 P CA -0.689 62.430 63.100 0.031 0.000 0.793 19 P CB 0.226 31.938 31.700 0.020 0.000 1.074 20 E N -0.633 119.587 120.200 0.033 0.000 2.481 20 E HA 0.063 4.413 4.350 0.001 0.000 0.263 20 E C -0.068 176.560 176.600 0.046 0.000 0.992 20 E CA -0.754 55.665 56.400 0.032 0.000 0.938 20 E CB 0.140 29.870 29.700 0.050 0.000 0.933 20 E HN 0.138 nan 8.360 nan 0.000 0.453 21 V N 3.884 123.836 119.914 0.064 0.000 2.694 21 V HA -0.001 4.120 4.120 0.001 0.000 0.306 21 V C 0.347 176.508 176.094 0.111 0.000 1.054 21 V CA 0.733 63.088 62.300 0.091 0.000 1.161 21 V CB 0.539 32.443 31.823 0.134 0.000 0.916 21 V HN 0.952 nan 8.190 nan 0.000 0.490 22 T N 3.694 118.232 114.554 -0.026 0.000 2.824 22 T HA 0.366 4.717 4.350 0.001 0.000 0.277 22 T C 1.232 175.596 174.700 -0.560 0.000 0.975 22 T CA -0.066 61.938 62.100 -0.160 0.000 0.966 22 T CB 1.296 70.088 68.868 -0.127 0.000 1.054 22 T HN 0.546 nan 8.240 nan 0.000 0.533 23 V N 1.088 120.576 119.914 -0.711 0.000 2.252 23 V HA -0.182 3.939 4.120 0.001 0.000 0.249 23 V C 2.632 178.304 176.094 -0.704 0.000 1.056 23 V CA 1.904 63.557 62.300 -1.078 0.000 1.022 23 V CB -1.468 30.086 31.823 -0.448 0.000 0.641 23 V HN 0.794 nan 8.190 nan 0.000 0.445 24 L N -0.109 120.895 121.223 -0.364 0.000 2.456 24 L HA -0.060 4.280 4.340 0.001 0.000 0.224 24 L C 1.618 178.382 176.870 -0.176 0.000 1.148 24 L CA 1.072 55.786 54.840 -0.211 0.000 0.825 24 L CB -0.627 41.348 42.059 -0.140 0.000 0.937 24 L HN 0.299 nan 8.230 nan 0.000 0.450 25 D N -2.165 118.109 120.400 -0.210 0.000 2.379 25 D HA 0.032 4.673 4.640 0.001 0.000 0.208 25 D C 0.254 176.570 176.300 0.027 0.000 1.065 25 D CA -0.032 53.918 54.000 -0.084 0.000 0.848 25 D CB 0.190 40.963 40.800 -0.045 0.000 0.949 25 D HN 0.034 nan 8.370 nan 0.000 0.509 26 Y N 1.044 121.333 120.300 -0.018 0.000 2.811 26 Y HA 0.269 4.820 4.550 0.001 0.000 0.334 26 Y C 2.033 177.922 175.900 -0.018 0.000 1.247 26 Y CA 0.459 58.549 58.100 -0.016 0.000 1.526 26 Y CB -0.188 38.262 38.460 -0.017 0.000 1.284 26 Y HN 0.159 nan 8.280 nan 0.000 0.586 27 G N 1.853 110.744 108.800 0.151 0.000 2.162 27 G HA2 -0.289 3.671 3.960 0.001 0.000 0.260 27 G HA3 -0.289 3.671 3.960 0.001 0.000 0.260 27 G C 0.064 174.996 174.900 0.053 0.000 0.976 27 G CA 0.048 45.192 45.100 0.074 0.000 0.655 27 G HN 0.522 nan 8.290 nan 0.000 0.533 28 K N 0.450 120.892 120.400 0.069 0.000 2.244 28 K HA 0.432 4.753 4.320 0.001 0.000 0.260 28 K C 0.360 177.041 176.600 0.135 0.000 0.951 28 K CA -0.838 55.493 56.287 0.074 0.000 0.826 28 K CB 1.636 34.161 32.500 0.042 0.000 1.108 28 K HN 0.149 nan 8.250 nan 0.000 0.433 29 K N 0.969 121.504 120.400 0.225 0.000 2.469 29 K HA -0.013 4.308 4.320 0.001 0.000 0.274 29 K C -0.069 176.650 176.600 0.197 0.000 0.983 29 K CA -0.109 56.309 56.287 0.219 0.000 0.974 29 K CB 0.527 33.175 32.500 0.246 0.000 0.913 29 K HN 0.510 nan 8.250 nan 0.000 0.493 30 C N 3.800 123.154 119.300 0.090 0.000 2.285 30 C HA 0.420 4.881 4.460 0.001 0.000 0.335 30 C C -0.445 174.545 174.990 0.000 0.000 1.267 30 C CA -0.559 58.493 59.018 0.058 0.000 1.762 30 C CB -0.476 27.288 27.740 0.040 0.000 2.365 30 C HN 0.453 nan 8.230 nan 0.000 0.527 31 V N 7.666 127.561 119.914 -0.033 0.000 2.357 31 V HA 0.330 4.451 4.120 0.001 0.000 0.284 31 V C 0.030 176.138 176.094 0.024 0.000 1.018 31 V CA -0.436 61.802 62.300 -0.104 0.000 0.841 31 V CB 1.438 33.020 31.823 -0.402 0.000 0.991 31 V HN 0.722 nan 8.190 nan 0.000 0.437 32 V N 7.155 127.111 119.914 0.071 0.000 2.385 32 V HA 0.422 4.543 4.120 0.001 0.000 0.269 32 V C 0.017 176.207 176.094 0.159 0.000 1.043 32 V CA -0.025 62.362 62.300 0.146 0.000 0.906 32 V CB 1.086 33.018 31.823 0.181 0.000 0.995 32 V HN 0.655 nan 8.190 nan 0.000 0.467 33 I N 3.986 124.674 120.570 0.197 0.000 2.433 33 I HA 0.386 4.556 4.170 0.001 0.000 0.292 33 I C -0.072 176.148 176.117 0.172 0.000 1.001 33 I CA -0.592 60.846 61.300 0.229 0.000 1.119 33 I CB 1.962 40.193 38.000 0.386 0.000 1.289 33 I HN 0.509 nan 8.210 nan 0.000 0.438 34 D N 3.492 123.989 120.400 0.162 0.000 2.358 34 D HA 0.198 4.839 4.640 0.001 0.000 0.244 34 D C 0.288 176.671 176.300 0.139 0.000 1.163 34 D CA -0.141 53.939 54.000 0.133 0.000 0.945 34 D CB 1.407 42.278 40.800 0.119 0.000 1.152 34 D HN 0.377 nan 8.370 nan 0.000 0.451 35 L N 0.922 122.225 121.223 0.134 0.000 2.416 35 L HA 0.301 4.641 4.340 0.001 0.000 0.188 35 L C -0.127 176.847 176.870 0.174 0.000 1.145 35 L CA 0.717 55.649 54.840 0.152 0.000 0.826 35 L CB -0.167 41.976 42.059 0.140 0.000 1.064 35 L HN 0.382 nan 8.230 nan 0.000 0.490 36 D N 1.453 121.966 120.400 0.187 0.000 2.343 36 D HA 0.146 4.787 4.640 0.001 0.000 0.255 36 D C 0.127 176.501 176.300 0.124 0.000 1.187 36 D CA 0.345 54.458 54.000 0.188 0.000 0.875 36 D CB 1.245 42.165 40.800 0.201 0.000 1.136 36 D HN 0.246 nan 8.370 nan 0.000 0.469 37 E N 0.143 120.413 120.200 0.117 0.000 3.801 37 E HA -0.192 4.158 4.350 0.001 0.000 0.319 37 E C 0.742 177.375 176.600 0.055 0.000 0.784 37 E CA 1.445 57.834 56.400 -0.018 0.000 1.183 37 E CB -1.419 28.120 29.700 -0.269 0.000 1.601 37 E HN 0.453 nan 8.360 nan 0.000 0.441 38 T N -1.424 113.189 114.554 0.098 0.000 3.111 38 T HA 0.298 4.649 4.350 0.001 0.000 0.236 38 T C 1.579 176.301 174.700 0.037 0.000 0.984 38 T CA 0.761 62.903 62.100 0.071 0.000 1.195 38 T CB 0.196 69.119 68.868 0.092 0.000 0.929 38 T HN 0.081 nan 8.240 nan 0.000 0.431 39 L N 1.213 122.491 121.223 0.091 0.000 2.537 39 L HA 0.405 4.745 4.340 0.001 0.000 0.224 39 L C 0.392 177.306 176.870 0.074 0.000 1.065 39 L CA -0.058 54.828 54.840 0.078 0.000 0.860 39 L CB 0.742 42.919 42.059 0.197 0.000 1.086 39 L HN 0.176 nan 8.230 nan 0.000 0.482 40 V N -3.860 116.164 119.914 0.183 0.000 3.206 40 V HA 0.544 4.664 4.120 0.001 0.000 0.305 40 V C -1.671 174.684 176.094 0.434 0.000 1.257 40 V CA -0.849 61.623 62.300 0.288 0.000 1.057 40 V CB 2.314 34.300 31.823 0.272 0.000 1.075 40 V HN 0.131 nan 8.190 nan 0.000 0.443 41 H N 0.631 119.941 119.070 0.399 0.000 2.658 41 H HA 0.821 5.378 4.556 0.001 0.000 0.337 41 H C -0.694 174.726 175.328 0.154 0.000 1.009 41 H CA 0.132 56.301 56.048 0.202 0.000 1.231 41 H CB 1.881 31.672 29.762 0.048 0.000 1.508 41 H HN 0.952 nan 8.280 nan 0.000 0.517 42 S N 2.976 118.385 115.700 -0.485 0.000 2.549 42 S HA 0.656 5.127 4.470 0.001 0.000 0.297 42 S C -0.805 173.340 174.600 -0.758 0.000 1.115 42 S CA -0.621 57.314 58.200 -0.442 0.000 1.059 42 S CB 1.273 64.370 63.200 -0.172 0.000 1.046 42 S HN 0.790 nan 8.310 nan 0.000 0.506 43 S N 0.633 115.999 115.700 -0.558 0.000 2.661 43 S HA 0.668 5.139 4.470 0.001 0.000 0.285 43 S C -0.492 173.771 174.600 -0.562 0.000 1.138 43 S CA -0.859 56.991 58.200 -0.585 0.000 0.855 43 S CB 0.477 63.591 63.200 -0.144 0.000 1.136 43 S HN 0.488 nan 8.310 nan 0.000 0.484 44 F N -0.077 119.938 119.950 0.108 0.000 2.721 44 F HA 0.435 4.963 4.527 0.001 0.000 0.301 44 F C 1.197 177.086 175.800 0.148 0.000 1.096 44 F CA -0.492 57.616 58.000 0.180 0.000 1.308 44 F CB 0.253 39.300 39.000 0.079 0.000 1.086 44 F HN 0.378 nan 8.300 nan 0.000 0.587 45 K N 3.403 123.886 120.400 0.139 0.000 2.312 45 K HA 0.232 4.553 4.320 0.001 0.000 0.287 45 K C -2.664 173.729 176.600 -0.345 0.000 1.062 45 K CA -1.835 54.438 56.287 -0.024 0.000 0.934 45 K CB 0.708 33.207 32.500 -0.001 0.000 1.027 45 K HN -0.093 nan 8.250 nan 0.000 0.478 46 P HA 0.066 nan 4.420 nan 0.000 0.271 46 P C -0.720 176.218 177.300 -0.604 0.000 1.220 46 P CA 0.033 62.499 63.100 -1.056 0.000 0.768 46 P CB 0.368 31.746 31.700 -0.538 0.000 0.848 47 I N -1.081 119.119 120.570 -0.617 0.000 2.785 47 I HA 0.465 4.636 4.170 0.001 0.000 0.302 47 I C 0.924 176.995 176.117 -0.077 0.000 1.069 47 I CA -0.816 60.357 61.300 -0.212 0.000 1.045 47 I CB 2.378 40.318 38.000 -0.099 0.000 1.236 47 I HN 0.165 nan 8.210 nan 0.000 0.429 48 S N 1.396 117.081 115.700 -0.025 0.000 2.446 48 S HA -0.090 4.381 4.470 0.001 0.000 0.225 48 S C 1.018 175.644 174.600 0.043 0.000 1.016 48 S CA 0.665 58.877 58.200 0.020 0.000 0.943 48 S CB -0.557 62.649 63.200 0.010 0.000 0.786 48 S HN 0.881 nan 8.310 nan 0.000 0.508 49 N N 2.032 120.754 118.700 0.038 0.000 2.279 49 N HA 0.335 5.076 4.740 0.001 0.000 0.226 49 N C 0.197 175.736 175.510 0.047 0.000 1.126 49 N CA 0.118 53.191 53.050 0.039 0.000 0.846 49 N CB -0.123 38.383 38.487 0.032 0.000 1.050 49 N HN 0.438 nan 8.380 nan 0.000 0.502 50 A N 0.579 123.449 122.820 0.084 0.000 2.547 50 A HA 0.037 4.357 4.320 0.001 0.000 0.233 50 A C 0.716 178.281 177.584 -0.031 0.000 1.067 50 A CA 0.154 52.237 52.037 0.077 0.000 0.763 50 A CB 0.376 19.500 19.000 0.206 0.000 1.007 50 A HN 0.268 nan 8.150 nan 0.000 0.506 51 D N -0.367 119.922 120.400 -0.185 0.000 2.262 51 D HA 0.157 4.798 4.640 0.001 0.000 0.212 51 D C -0.437 175.546 176.300 -0.529 0.000 0.964 51 D CA 1.343 55.063 54.000 -0.467 0.000 0.875 51 D CB 0.082 40.438 40.800 -0.740 0.000 0.996 51 D HN 0.446 nan 8.370 nan 0.000 0.497 52 F N 0.021 119.995 119.950 0.041 0.000 2.588 52 F HA 0.488 5.015 4.527 0.000 0.000 0.310 52 F C -0.138 175.637 175.800 -0.042 0.000 1.082 52 F CA -1.093 56.905 58.000 -0.003 0.000 0.929 52 F CB 1.567 40.558 39.000 -0.015 0.000 1.254 52 F HN -0.365 nan 8.300 nan 0.000 0.455 53 I N 2.548 123.177 120.570 0.097 0.000 2.378 53 I HA 0.573 4.744 4.170 0.001 0.000 0.291 53 I C -1.110 174.975 176.117 -0.053 0.000 0.992 53 I CA -0.876 60.365 61.300 -0.097 0.000 1.154 53 I CB 1.837 39.705 38.000 -0.221 0.000 1.315 53 I HN 0.245 nan 8.210 nan 0.000 0.448 54 V N 8.087 127.957 119.914 -0.073 0.000 2.443 54 V HA 0.388 4.508 4.120 0.001 0.000 0.293 54 V C -2.367 173.718 176.094 -0.014 0.000 1.021 54 V CA -1.680 60.602 62.300 -0.030 0.000 0.848 54 V CB 1.806 33.627 31.823 -0.003 0.000 0.998 54 V HN 0.538 nan 8.190 nan 0.000 0.424 55 P HA 0.349 nan 4.420 nan 0.000 0.287 55 P C -0.889 176.440 177.300 0.049 0.000 1.281 55 P CA -0.249 62.859 63.100 0.015 0.000 0.781 55 P CB 1.494 33.190 31.700 -0.007 0.000 0.903 56 V N 3.680 123.659 119.914 0.107 0.000 2.378 56 V HA 0.262 4.382 4.120 0.001 0.000 0.288 56 V C 0.477 176.647 176.094 0.127 0.000 1.016 56 V CA -0.688 61.689 62.300 0.127 0.000 0.840 56 V CB 1.434 33.375 31.823 0.197 0.000 0.994 56 V HN 0.517 nan 8.190 nan 0.000 0.431 57 E N 4.947 125.188 120.200 0.069 0.000 2.180 57 E HA 0.365 4.716 4.350 0.001 0.000 0.283 57 E C -1.185 175.460 176.600 0.075 0.000 1.061 57 E CA -0.382 56.047 56.400 0.048 0.000 0.861 57 E CB 0.666 30.373 29.700 0.011 0.000 1.056 57 E HN 0.419 nan 8.360 nan 0.000 0.407 58 I N 4.222 124.860 120.570 0.113 0.000 2.466 58 I HA 0.124 4.295 4.170 0.001 0.000 0.289 58 I C -0.550 175.612 176.117 0.076 0.000 1.026 58 I CA -0.598 60.764 61.300 0.104 0.000 1.078 58 I CB 1.591 39.677 38.000 0.144 0.000 1.249 58 I HN 0.647 nan 8.210 nan 0.000 0.429 59 D N 5.143 125.566 120.400 0.037 0.000 2.708 59 D HA -0.183 4.457 4.640 0.001 0.000 0.236 59 D C 1.287 177.594 176.300 0.011 0.000 1.146 59 D CA 1.568 55.582 54.000 0.022 0.000 0.662 59 D CB -1.131 39.685 40.800 0.026 0.000 1.059 59 D HN 1.137 nan 8.370 nan 0.000 0.428 60 G N -1.301 107.501 108.800 0.004 0.000 2.212 60 G HA2 -0.314 3.647 3.960 0.001 0.000 0.266 60 G HA3 -0.314 3.647 3.960 0.001 0.000 0.266 60 G C 0.441 175.322 174.900 -0.030 0.000 0.978 60 G CA 1.058 46.151 45.100 -0.011 0.000 0.632 60 G HN 1.019 nan 8.290 nan 0.000 0.537 61 T N 0.608 115.135 114.554 -0.046 0.000 2.829 61 T HA 0.638 4.988 4.350 0.001 0.000 0.280 61 T C 0.229 174.794 174.700 -0.225 0.000 0.999 61 T CA -0.953 61.071 62.100 -0.127 0.000 0.983 61 T CB 0.750 69.531 68.868 -0.144 0.000 0.968 61 T HN 0.353 nan 8.240 nan 0.000 0.446 62 I N 5.112 125.543 120.570 -0.232 0.000 2.352 62 I HA 0.250 4.421 4.170 0.001 0.000 0.290 62 I C 0.083 176.013 176.117 -0.312 0.000 1.036 62 I CA -0.307 60.882 61.300 -0.185 0.000 1.336 62 I CB 0.155 38.105 38.000 -0.084 0.000 1.407 62 I HN 0.761 nan 8.210 nan 0.000 0.497 63 H N 4.900 124.004 119.070 0.056 0.000 2.459 63 H HA 0.298 4.855 4.556 0.002 0.000 0.332 63 H C -0.208 175.186 175.328 0.111 0.000 1.094 63 H CA -0.668 55.442 56.048 0.102 0.000 1.224 63 H CB 1.178 31.013 29.762 0.121 0.000 1.449 63 H HN 0.369 nan 8.280 nan 0.000 0.484 64 Q N 2.578 122.498 119.800 0.199 0.000 2.293 64 Q HA 0.202 4.543 4.340 0.001 0.000 0.263 64 Q C -0.411 175.621 176.000 0.053 0.000 1.002 64 Q CA -0.300 55.533 55.803 0.049 0.000 0.910 64 Q CB 1.453 30.186 28.738 -0.010 0.000 1.185 64 Q HN 0.372 nan 8.270 nan 0.000 0.401 65 V N 4.301 124.173 119.914 -0.071 0.000 2.398 65 V HA 0.298 4.419 4.120 0.001 0.000 0.286 65 V C -0.691 175.249 176.094 -0.257 0.000 1.026 65 V CA -0.759 61.489 62.300 -0.087 0.000 0.868 65 V CB 0.619 32.460 31.823 0.029 0.000 0.982 65 V HN 0.575 nan 8.190 nan 0.000 0.443 66 Y N 3.259 123.512 120.300 -0.079 0.000 2.335 66 Y HA 0.576 5.126 4.550 0.001 0.000 0.339 66 Y C 0.108 175.981 175.900 -0.044 0.000 0.987 66 Y CA -0.796 57.286 58.100 -0.031 0.000 1.140 66 Y CB 1.683 40.122 38.460 -0.035 0.000 1.173 66 Y HN 0.384 nan 8.280 nan 0.000 0.486 67 V N 5.660 125.648 119.914 0.122 0.000 2.384 67 V HA 0.375 4.496 4.120 0.001 0.000 0.287 67 V C -0.210 175.914 176.094 0.050 0.000 1.020 67 V CA -0.939 61.440 62.300 0.132 0.000 0.850 67 V CB 1.461 33.471 31.823 0.311 0.000 0.987 67 V HN 0.651 nan 8.190 nan 0.000 0.436 68 L N 4.569 125.871 121.223 0.132 0.000 2.317 68 L HA 0.548 4.888 4.340 0.001 0.000 0.281 68 L C 0.109 177.117 176.870 0.230 0.000 1.024 68 L CA -0.677 54.272 54.840 0.181 0.000 0.810 68 L CB 1.919 44.192 42.059 0.357 0.000 1.240 68 L HN 0.598 nan 8.230 nan 0.000 0.427 69 K N 3.218 123.638 120.400 0.034 0.000 2.234 69 K HA 0.309 4.630 4.320 0.001 0.000 0.282 69 K C -0.204 176.181 176.600 -0.358 0.000 1.039 69 K CA -0.584 55.661 56.287 -0.070 0.000 0.928 69 K CB 1.365 33.802 32.500 -0.105 0.000 1.039 69 K HN 0.416 nan 8.250 nan 0.000 0.470 70 R N 3.534 123.594 120.500 -0.732 0.000 2.623 70 R HA 0.064 4.404 4.340 0.001 0.000 0.271 70 R C -2.277 173.573 176.300 -0.750 0.000 1.043 70 R CA -1.142 54.035 56.100 -1.538 0.000 1.083 70 R CB 0.260 29.872 30.300 -1.147 0.000 0.974 70 R HN 0.280 nan 8.270 nan 0.000 0.436 71 P HA -0.056 nan 4.420 nan 0.000 0.266 71 P C -0.957 176.184 177.300 -0.264 0.000 1.195 71 P CA 0.612 63.476 63.100 -0.393 0.000 0.768 71 P CB 0.368 31.893 31.700 -0.292 0.000 0.838 72 H N -1.129 117.886 119.070 -0.092 0.000 3.237 72 H HA -0.147 4.410 4.556 0.001 0.000 0.231 72 H C 1.270 176.610 175.328 0.021 0.000 1.148 72 H CA 0.676 56.706 56.048 -0.029 0.000 1.155 72 H CB -1.853 27.895 29.762 -0.024 0.000 1.210 72 H HN 0.250 nan 8.280 nan 0.000 0.317 73 V N 1.007 120.961 119.914 0.068 0.000 2.343 73 V HA -0.220 3.901 4.120 0.001 0.000 0.247 73 V C 1.935 178.168 176.094 0.231 0.000 1.051 73 V CA 2.709 65.102 62.300 0.155 0.000 1.036 73 V CB -0.021 31.858 31.823 0.095 0.000 0.654 73 V HN 0.299 nan 8.190 nan 0.000 0.451 74 D N -0.225 120.281 120.400 0.176 0.000 2.092 74 D HA -0.237 4.404 4.640 0.001 0.000 0.193 74 D C 2.094 178.333 176.300 -0.100 0.000 0.994 74 D CA 2.009 56.069 54.000 0.099 0.000 0.828 74 D CB -0.325 40.559 40.800 0.140 0.000 0.963 74 D HN 0.718 nan 8.370 nan 0.000 0.450 75 E N -0.518 119.677 120.200 -0.008 0.000 2.077 75 E HA -0.197 4.154 4.350 0.001 0.000 0.193 75 E C 2.095 178.699 176.600 0.008 0.000 0.989 75 E CA 0.618 57.001 56.400 -0.028 0.000 0.800 75 E CB -0.257 29.483 29.700 0.068 0.000 0.746 75 E HN 0.223 nan 8.360 nan 0.000 0.452 76 F N 1.340 121.274 119.950 -0.028 0.000 2.069 76 F HA -0.189 4.339 4.527 0.001 0.000 0.298 76 F C 1.916 177.678 175.800 -0.064 0.000 1.113 76 F CA 1.592 59.583 58.000 -0.015 0.000 1.214 76 F CB -0.316 38.700 39.000 0.027 0.000 0.978 76 F HN 0.011 nan 8.300 nan 0.000 0.474 77 L N -0.041 121.096 121.223 -0.142 0.000 2.046 77 L HA -0.247 4.093 4.340 0.001 0.000 0.208 77 L C 2.585 179.240 176.870 -0.360 0.000 1.077 77 L CA 1.529 56.194 54.840 -0.292 0.000 0.747 77 L CB -0.933 41.113 42.059 -0.021 0.000 0.896 77 L HN 0.276 nan 8.230 nan 0.000 0.432 78 Q N -0.403 119.167 119.800 -0.383 0.000 2.077 78 Q HA -0.284 4.057 4.340 0.001 0.000 0.206 78 Q C 2.345 178.155 176.000 -0.317 0.000 0.989 78 Q CA 1.818 57.362 55.803 -0.431 0.000 0.853 78 Q CB -0.180 28.230 28.738 -0.547 0.000 0.907 78 Q HN 0.249 nan 8.270 nan 0.000 0.418 79 R N 0.190 120.521 120.500 -0.282 0.000 2.073 79 R HA -0.048 4.293 4.340 0.001 0.000 0.229 79 R C 2.123 178.267 176.300 -0.259 0.000 1.120 79 R CA 1.270 57.233 56.100 -0.229 0.000 0.967 79 R CB -0.094 30.114 30.300 -0.152 0.000 0.862 79 R HN 0.192 nan 8.270 nan 0.000 0.436 80 M N -0.697 118.681 119.600 -0.371 0.000 2.117 80 M HA 0.014 4.495 4.480 0.001 0.000 0.262 80 M C 2.197 178.377 176.300 -0.200 0.000 1.065 80 M CA 1.836 56.965 55.300 -0.285 0.000 1.114 80 M CB -1.426 30.808 32.600 -0.611 0.000 1.361 80 M HN 0.384 nan 8.290 nan 0.000 0.408 81 G N -0.197 108.444 108.800 -0.265 0.000 2.462 81 G HA2 -0.232 3.729 3.960 0.001 0.000 0.220 81 G HA3 -0.232 3.729 3.960 0.001 0.000 0.220 81 G C 1.542 176.332 174.900 -0.183 0.000 1.121 81 G CA 0.514 45.491 45.100 -0.205 0.000 0.758 81 G HN 0.548 nan 8.290 nan 0.000 0.559 82 Q N -0.778 118.894 119.800 -0.215 0.000 2.245 82 Q HA 0.203 4.543 4.340 0.001 0.000 0.201 82 Q C 2.357 178.187 176.000 -0.283 0.000 0.955 82 Q CA 0.566 56.241 55.803 -0.213 0.000 0.870 82 Q CB 0.023 28.641 28.738 -0.199 0.000 0.945 82 Q HN 0.462 nan 8.270 nan 0.000 0.461 83 L N -1.546 119.418 121.223 -0.431 0.000 2.500 83 L HA 0.224 4.564 4.340 0.001 0.000 0.219 83 L C -0.046 176.257 176.870 -0.945 0.000 1.057 83 L CA -0.005 54.365 54.840 -0.784 0.000 0.854 83 L CB 0.490 41.821 42.059 -1.213 0.000 1.078 83 L HN 0.021 nan 8.230 nan 0.000 0.480 84 F N -0.857 119.017 119.950 -0.128 0.000 2.631 84 F HA 0.317 4.844 4.527 0.001 0.000 0.328 84 F C 0.373 176.120 175.800 -0.088 0.000 1.067 84 F CA -1.335 56.603 58.000 -0.103 0.000 0.969 84 F CB 1.010 39.925 39.000 -0.142 0.000 1.332 84 F HN -0.253 nan 8.300 nan 0.000 0.490 85 E N 1.437 121.735 120.200 0.164 0.000 2.003 85 E HA 0.273 4.624 4.350 0.001 0.000 0.279 85 E C -1.314 175.348 176.600 0.104 0.000 1.132 85 E CA -0.238 56.217 56.400 0.091 0.000 0.888 85 E CB 0.217 29.959 29.700 0.070 0.000 1.056 85 E HN 0.582 nan 8.360 nan 0.000 0.399 86 C N 4.367 123.723 119.300 0.095 0.000 2.369 86 C HA 0.449 4.909 4.460 0.001 0.000 0.358 86 C C -0.022 175.138 174.990 0.285 0.000 1.274 86 C CA -0.844 58.262 59.018 0.147 0.000 1.935 86 C CB 0.243 28.003 27.740 0.035 0.000 2.431 86 C HN 0.470 nan 8.230 nan 0.000 0.545 87 V N 4.896 124.965 119.914 0.257 0.000 2.483 87 V HA 0.316 4.436 4.120 0.001 0.000 0.297 87 V C -0.254 175.834 176.094 -0.009 0.000 1.027 87 V CA -0.428 61.940 62.300 0.112 0.000 0.855 87 V CB 1.520 33.357 31.823 0.024 0.000 0.995 87 V HN 0.723 nan 8.190 nan 0.000 0.424 88 L N 5.797 126.748 121.223 -0.454 0.000 2.360 88 L HA 0.506 4.846 4.340 0.001 0.000 0.276 88 L C -0.903 175.773 176.870 -0.324 0.000 1.121 88 L CA 0.606 55.044 54.840 -0.670 0.000 0.845 88 L CB 0.202 41.503 42.059 -1.262 0.000 1.143 88 L HN 0.612 nan 8.230 nan 0.000 0.452 89 F N 4.478 124.276 119.950 -0.254 0.000 2.671 89 F HA 0.416 4.944 4.527 0.001 0.000 0.332 89 F C -0.518 175.239 175.800 -0.070 0.000 1.189 89 F CA -0.567 57.333 58.000 -0.167 0.000 0.988 89 F CB 1.569 40.524 39.000 -0.075 0.000 1.258 89 F HN 0.532 nan 8.300 nan 0.000 0.471 90 T N 3.130 117.912 114.554 0.379 0.000 2.900 90 T HA 0.590 4.941 4.350 0.001 0.000 0.295 90 T C 0.291 175.165 174.700 0.289 0.000 1.044 90 T CA 0.099 62.358 62.100 0.265 0.000 0.995 90 T CB 1.862 70.874 68.868 0.240 0.000 1.072 90 T HN 0.657 nan 8.240 nan 0.000 0.473 91 A N 2.665 125.596 122.820 0.185 0.000 2.251 91 A HA 0.412 4.733 4.320 0.001 0.000 0.209 91 A C 1.181 178.795 177.584 0.049 0.000 1.187 91 A CA -0.030 52.068 52.037 0.102 0.000 0.823 91 A CB -0.300 18.730 19.000 0.050 0.000 0.846 91 A HN 0.683 nan 8.150 nan 0.000 0.486 92 S N -0.337 115.462 115.700 0.166 0.000 2.579 92 S HA 0.333 4.803 4.470 0.001 0.000 0.275 92 S C 0.007 174.728 174.600 0.202 0.000 1.345 92 S CA -0.442 57.881 58.200 0.205 0.000 1.031 92 S CB 0.640 64.077 63.200 0.395 0.000 0.892 92 S HN 0.453 nan 8.310 nan 0.000 0.529 93 L N 2.915 124.229 121.223 0.152 0.000 2.499 93 L HA 0.218 4.559 4.340 0.001 0.000 0.273 93 L C 1.246 178.095 176.870 -0.034 0.000 1.195 93 L CA 0.251 55.132 54.840 0.067 0.000 0.882 93 L CB 0.235 42.328 42.059 0.056 0.000 1.133 93 L HN 0.820 nan 8.230 nan 0.000 0.483 94 A N 4.623 127.284 122.820 -0.265 0.000 1.972 94 A HA -0.172 4.148 4.320 0.001 0.000 0.219 94 A C 2.152 179.416 177.584 -0.534 0.000 1.169 94 A CA 1.763 53.279 52.037 -0.867 0.000 0.635 94 A CB -0.467 17.961 19.000 -0.955 0.000 0.810 94 A HN 0.907 nan 8.150 nan 0.000 0.446 95 K N -1.888 118.368 120.400 -0.240 0.000 2.152 95 K HA -0.200 4.120 4.320 0.001 0.000 0.206 95 K C 1.854 178.414 176.600 -0.066 0.000 1.048 95 K CA 1.876 58.085 56.287 -0.130 0.000 0.933 95 K CB -0.291 32.184 32.500 -0.041 0.000 0.721 95 K HN 0.751 nan 8.250 nan 0.000 0.447 96 Y N 0.012 120.237 120.300 -0.125 0.000 2.230 96 Y HA 0.053 4.603 4.550 0.001 0.000 0.294 96 Y C 2.011 177.859 175.900 -0.086 0.000 1.120 96 Y CA 1.036 59.098 58.100 -0.063 0.000 1.129 96 Y CB -0.502 37.960 38.460 0.004 0.000 1.040 96 Y HN -0.055 nan 8.280 nan 0.000 0.519 97 A N 0.043 122.514 122.820 -0.582 0.000 1.929 97 A HA -0.118 4.202 4.320 0.001 0.000 0.216 97 A C 1.871 179.257 177.584 -0.330 0.000 1.176 97 A CA 1.811 53.507 52.037 -0.568 0.000 0.628 97 A CB -1.021 17.953 19.000 -0.043 0.000 0.816 97 A HN 0.572 nan 8.150 nan 0.000 0.444 98 D N -0.251 119.897 120.400 -0.420 0.000 2.078 98 D HA -0.103 4.538 4.640 0.001 0.000 0.193 98 D C -0.549 175.638 176.300 -0.189 0.000 0.990 98 D CA 1.770 55.621 54.000 -0.248 0.000 0.827 98 D CB -0.679 39.890 40.800 -0.385 0.000 0.975 98 D HN 0.296 nan 8.370 nan 0.000 0.451 99 P HA -0.096 nan 4.420 nan 0.000 0.218 99 P C 1.731 178.877 177.300 -0.256 0.000 1.149 99 P CA 0.776 63.755 63.100 -0.202 0.000 0.817 99 P CB 0.055 31.654 31.700 -0.168 0.000 0.785 100 V N 0.975 120.702 119.914 -0.311 0.000 2.295 100 V HA -0.232 3.889 4.120 0.001 0.000 0.246 100 V C 2.779 178.712 176.094 -0.269 0.000 1.049 100 V CA 2.302 64.409 62.300 -0.322 0.000 1.024 100 V CB -1.752 29.851 31.823 -0.367 0.000 0.648 100 V HN 0.108 nan 8.190 nan 0.000 0.447 101 A N -0.255 122.468 122.820 -0.162 0.000 1.972 101 A HA -0.242 4.078 4.320 0.001 0.000 0.219 101 A C 1.945 179.476 177.584 -0.088 0.000 1.169 101 A CA 1.883 53.891 52.037 -0.049 0.000 0.635 101 A CB -0.613 18.397 19.000 0.017 0.000 0.810 101 A HN 0.534 nan 8.150 nan 0.000 0.446 102 D N 0.059 120.369 120.400 -0.150 0.000 2.149 102 D HA -0.134 4.507 4.640 0.001 0.000 0.198 102 D C 1.834 177.962 176.300 -0.287 0.000 0.990 102 D CA 1.148 55.039 54.000 -0.181 0.000 0.839 102 D CB -0.225 40.475 40.800 -0.166 0.000 0.948 102 D HN 0.492 nan 8.370 nan 0.000 0.460 103 L N -0.438 120.523 121.223 -0.435 0.000 2.162 103 L HA -0.019 4.322 4.340 0.001 0.000 0.205 103 L C 2.222 178.722 176.870 -0.617 0.000 1.086 103 L CA 0.194 54.631 54.840 -0.672 0.000 0.778 103 L CB -0.084 41.242 42.059 -1.222 0.000 0.928 103 L HN 0.040 nan 8.230 nan 0.000 0.446 104 L N -0.285 120.671 121.223 -0.444 0.000 2.095 104 L HA 0.002 4.343 4.340 0.001 0.000 0.204 104 L C 0.830 177.643 176.870 -0.096 0.000 1.080 104 L CA 1.437 56.238 54.840 -0.065 0.000 0.759 104 L CB -0.083 42.052 42.059 0.126 0.000 0.914 104 L HN 0.081 nan 8.230 nan 0.000 0.439 105 D N -0.245 120.087 120.400 -0.115 0.000 2.500 105 D HA 0.130 4.771 4.640 0.001 0.000 0.219 105 D C 0.612 176.650 176.300 -0.437 0.000 1.137 105 D CA -0.038 53.889 54.000 -0.121 0.000 0.946 105 D CB 0.364 41.252 40.800 0.148 0.000 1.022 105 D HN 0.198 nan 8.370 nan 0.000 0.518 106 R N 2.377 122.183 120.500 -1.157 0.000 2.334 106 R HA 0.137 4.478 4.340 0.001 0.000 0.220 106 R C 0.212 175.924 176.300 -0.980 0.000 0.917 106 R CA 0.071 55.458 56.100 -1.188 0.000 1.073 106 R CB 0.625 30.077 30.300 -1.413 0.000 1.056 106 R HN 0.520 nan 8.270 nan 0.000 0.506 107 W N 0.052 121.326 121.300 -0.044 0.000 2.190 107 W HA 0.302 4.963 4.660 0.002 0.000 0.337 107 W C 0.455 176.933 176.519 -0.069 0.000 0.911 107 W CA -0.477 56.834 57.345 -0.057 0.000 1.925 107 W CB 0.398 29.816 29.460 -0.070 0.000 1.134 107 W HN 0.223 nan 8.180 nan 0.000 0.536 108 G N 1.277 110.123 108.800 0.077 0.000 2.203 108 G HA2 -0.360 3.601 3.960 0.001 0.000 0.263 108 G HA3 -0.360 3.601 3.960 0.001 0.000 0.263 108 G C 0.776 175.692 174.900 0.027 0.000 1.012 108 G CA 0.733 45.861 45.100 0.047 0.000 0.749 108 G HN 0.145 nan 8.290 nan 0.000 0.512 109 V N -0.812 119.101 119.914 -0.002 0.000 2.358 109 V HA 0.084 4.204 4.120 0.001 0.000 0.246 109 V C 1.471 177.445 176.094 -0.199 0.000 1.047 109 V CA 1.471 63.677 62.300 -0.157 0.000 1.035 109 V CB -0.394 31.263 31.823 -0.278 0.000 0.658 109 V HN 0.342 nan 8.190 nan 0.000 0.452 110 F N 0.344 120.310 119.950 0.026 0.000 2.444 110 F HA 0.385 4.912 4.527 0.001 0.000 0.360 110 F C 1.203 176.991 175.800 -0.019 0.000 1.106 110 F CA -0.572 57.426 58.000 -0.003 0.000 1.170 110 F CB 0.695 39.690 39.000 -0.009 0.000 1.113 110 F HN -0.192 nan 8.300 nan 0.000 0.521 111 R N 2.461 123.057 120.500 0.161 0.000 2.115 111 R HA 0.196 4.537 4.340 0.001 0.000 0.230 111 R C -0.105 176.222 176.300 0.045 0.000 1.111 111 R CA 1.015 57.158 56.100 0.072 0.000 0.976 111 R CB -0.084 30.242 30.300 0.043 0.000 0.870 111 R HN 0.702 nan 8.270 nan 0.000 0.445 112 A N -0.842 122.001 122.820 0.038 0.000 2.606 112 A HA 0.739 5.059 4.320 0.001 0.000 0.293 112 A C -1.382 176.084 177.584 -0.196 0.000 1.082 112 A CA -0.856 51.137 52.037 -0.073 0.000 0.685 112 A CB 1.379 20.317 19.000 -0.104 0.000 1.284 112 A HN 0.197 nan 8.150 nan 0.000 0.408 113 R N 0.615 120.914 120.500 -0.335 0.000 2.538 113 R HA 0.650 4.990 4.340 0.001 0.000 0.292 113 R C -1.657 174.058 176.300 -0.975 0.000 1.008 113 R CA -0.447 55.257 56.100 -0.660 0.000 0.896 113 R CB 1.853 31.830 30.300 -0.539 0.000 1.187 113 R HN 0.574 nan 8.270 nan 0.000 0.440 114 L N 3.828 124.396 121.223 -1.091 0.000 2.362 114 L HA 0.616 4.957 4.340 0.001 0.000 0.275 114 L C -0.784 175.564 176.870 -0.871 0.000 0.998 114 L CA -0.664 53.595 54.840 -0.968 0.000 0.820 114 L CB 1.046 42.422 42.059 -1.139 0.000 1.270 114 L HN 0.468 nan 8.230 nan 0.000 0.415 115 F N 0.201 120.113 119.950 -0.063 0.000 2.990 115 F HA 0.501 5.029 4.527 0.001 0.000 0.357 115 F C 1.443 177.302 175.800 0.099 0.000 1.395 115 F CA -0.881 57.142 58.000 0.040 0.000 1.087 115 F CB -0.038 38.966 39.000 0.005 0.000 1.655 115 F HN 0.267 nan 8.300 nan 0.000 0.456 116 R N 1.380 122.060 120.500 0.300 0.000 2.119 116 R HA -0.188 4.153 4.340 0.001 0.000 0.246 116 R C 1.925 178.326 176.300 0.169 0.000 1.146 116 R CA 2.205 58.401 56.100 0.159 0.000 0.962 116 R CB -0.845 29.489 30.300 0.056 0.000 0.863 116 R HN 0.642 nan 8.270 nan 0.000 0.442 117 E N -0.221 120.079 120.200 0.167 0.000 2.267 117 E HA -0.115 4.236 4.350 0.001 0.000 0.197 117 E C 0.744 177.428 176.600 0.141 0.000 0.998 117 E CA 1.698 58.179 56.400 0.135 0.000 0.830 117 E CB -0.279 29.490 29.700 0.114 0.000 0.751 117 E HN 0.338 nan 8.360 nan 0.000 0.491 118 S N -0.263 115.533 115.700 0.161 0.000 2.540 118 S HA 0.188 4.659 4.470 0.001 0.000 0.218 118 S C 0.201 175.037 174.600 0.394 0.000 0.977 118 S CA -0.281 58.023 58.200 0.173 0.000 0.918 118 S CB 0.090 63.225 63.200 -0.109 0.000 0.806 118 S HN 0.264 nan 8.310 nan 0.000 0.496 119 C N 2.294 121.811 119.300 0.362 0.000 2.391 119 C HA 0.802 5.262 4.460 0.001 0.000 0.339 119 C C 0.373 175.560 174.990 0.328 0.000 1.205 119 C CA -1.232 57.997 59.018 0.352 0.000 1.937 119 C CB 0.954 28.885 27.740 0.319 0.000 2.341 119 C HN 0.380 nan 8.230 nan 0.000 0.516 120 V N 0.551 120.649 119.914 0.307 0.000 2.513 120 V HA 0.626 4.747 4.120 0.001 0.000 0.299 120 V C -0.679 175.604 176.094 0.314 0.000 1.035 120 V CA -0.562 61.922 62.300 0.308 0.000 0.889 120 V CB 1.350 33.330 31.823 0.263 0.000 0.988 120 V HN 0.735 nan 8.190 nan 0.000 0.440 121 F N 5.086 125.150 119.950 0.189 0.000 2.445 121 F HA 0.639 5.166 4.527 0.001 0.000 0.359 121 F C -0.166 175.684 175.800 0.083 0.000 1.101 121 F CA 0.203 58.216 58.000 0.022 0.000 1.177 121 F CB 0.329 39.329 39.000 -0.000 0.000 1.110 121 F HN 0.925 nan 8.300 nan 0.000 0.522 122 H N 5.391 124.046 119.070 -0.692 0.000 3.172 122 H HA 0.397 4.953 4.556 0.001 0.000 0.322 122 H C -0.355 174.581 175.328 -0.653 0.000 1.003 122 H CA -0.854 54.925 56.048 -0.449 0.000 1.466 122 H CB 0.420 30.087 29.762 -0.158 0.000 1.673 122 H HN 0.737 nan 8.280 nan 0.000 0.512 123 R N 3.767 123.735 120.500 -0.887 0.000 3.264 123 R HA -0.224 4.116 4.340 0.001 0.000 0.251 123 R C 0.965 176.923 176.300 -0.570 0.000 0.971 123 R CA 1.005 56.728 56.100 -0.627 0.000 0.658 123 R CB -1.790 28.164 30.300 -0.577 0.000 1.095 123 R HN 1.187 nan 8.270 nan 0.000 0.443 124 G N -1.357 106.947 108.800 -0.827 0.000 2.241 124 G HA2 -0.348 3.612 3.960 0.001 0.000 0.244 124 G HA3 -0.348 3.612 3.960 0.001 0.000 0.244 124 G C -0.016 174.539 174.900 -0.576 0.000 0.998 124 G CA 0.396 45.213 45.100 -0.471 0.000 0.621 124 G HN 0.529 nan 8.290 nan 0.000 0.519 125 N N -0.862 117.370 118.700 -0.781 0.000 2.328 125 N HA 0.654 5.395 4.740 0.001 0.000 0.299 125 N C -1.168 173.957 175.510 -0.643 0.000 1.179 125 N CA -0.729 51.995 53.050 -0.543 0.000 0.793 125 N CB 0.991 39.295 38.487 -0.304 0.000 1.366 125 N HN 0.144 nan 8.380 nan 0.000 0.493 126 Y N 0.343 120.611 120.300 -0.052 0.000 2.404 126 Y HA 0.368 4.919 4.550 0.001 0.000 0.344 126 Y C -0.155 175.702 175.900 -0.071 0.000 0.970 126 Y CA -0.759 57.349 58.100 0.014 0.000 1.180 126 Y CB 0.462 38.979 38.460 0.096 0.000 1.138 126 Y HN 0.105 nan 8.280 nan 0.000 0.510 127 V N 4.399 124.326 119.914 0.021 0.000 2.472 127 V HA 0.313 4.434 4.120 0.001 0.000 0.290 127 V C -0.185 175.866 176.094 -0.072 0.000 1.037 127 V CA -1.453 60.767 62.300 -0.133 0.000 0.908 127 V CB 1.528 33.148 31.823 -0.339 0.000 0.985 127 V HN 0.588 nan 8.190 nan 0.000 0.454 128 K N 2.873 123.147 120.400 -0.210 0.000 2.244 128 K HA 0.247 4.568 4.320 0.001 0.000 0.263 128 K C -0.595 175.973 176.600 -0.052 0.000 1.103 128 K CA -0.454 55.590 56.287 -0.405 0.000 0.966 128 K CB 0.519 32.432 32.500 -0.978 0.000 1.429 128 K HN 0.584 nan 8.250 nan 0.000 0.434 129 D N 4.263 124.773 120.400 0.184 0.000 2.374 129 D HA 0.035 4.675 4.640 0.001 0.000 0.240 129 D C 0.865 177.314 176.300 0.247 0.000 1.229 129 D CA -0.092 54.136 54.000 0.380 0.000 0.895 129 D CB 0.640 41.697 40.800 0.429 0.000 1.046 129 D HN 0.430 nan 8.370 nan 0.000 0.498 130 L N 2.708 123.918 121.223 -0.021 0.000 2.141 130 L HA -0.157 4.184 4.340 0.001 0.000 0.209 130 L C 2.413 179.202 176.870 -0.134 0.000 1.094 130 L CA 0.956 55.669 54.840 -0.211 0.000 0.763 130 L CB -0.497 41.220 42.059 -0.570 0.000 0.908 130 L HN 0.395 nan 8.230 nan 0.000 0.437 131 S N -0.063 115.590 115.700 -0.078 0.000 2.528 131 S HA -0.167 4.303 4.470 0.001 0.000 0.244 131 S C 1.863 176.567 174.600 0.174 0.000 0.982 131 S CA 0.791 59.053 58.200 0.103 0.000 0.953 131 S CB -0.311 63.016 63.200 0.211 0.000 0.754 131 S HN 0.458 nan 8.310 nan 0.000 0.529 132 R N -0.082 120.537 120.500 0.198 0.000 2.290 132 R HA 0.379 4.720 4.340 0.001 0.000 0.197 132 R C 1.785 178.260 176.300 0.291 0.000 0.913 132 R CA 0.185 56.442 56.100 0.262 0.000 1.040 132 R CB -0.270 30.166 30.300 0.227 0.000 0.992 132 R HN 0.402 nan 8.270 nan 0.000 0.500 133 L N 0.119 121.445 121.223 0.172 0.000 2.187 133 L HA -0.068 4.272 4.340 0.001 0.000 0.213 133 L C 1.198 178.057 176.870 -0.018 0.000 1.100 133 L CA 1.326 56.219 54.840 0.089 0.000 0.765 133 L CB -0.370 41.718 42.059 0.049 0.000 0.904 133 L HN 0.471 nan 8.230 nan 0.000 0.437 134 G N 0.233 108.900 108.800 -0.222 0.000 2.171 134 G HA2 -0.214 3.747 3.960 0.001 0.000 0.238 134 G HA3 -0.214 3.747 3.960 0.001 0.000 0.238 134 G C -0.064 174.606 174.900 -0.384 0.000 1.039 134 G CA -0.272 44.344 45.100 -0.807 0.000 0.759 134 G HN 0.197 nan 8.290 nan 0.000 0.501 135 R N -0.328 120.051 120.500 -0.202 0.000 2.795 135 R HA 0.429 4.769 4.340 0.001 0.000 0.275 135 R C -0.240 176.017 176.300 -0.072 0.000 0.981 135 R CA -1.105 54.929 56.100 -0.110 0.000 0.917 135 R CB 0.947 31.216 30.300 -0.051 0.000 1.202 135 R HN 0.205 nan 8.270 nan 0.000 0.469 136 E N 2.687 122.860 120.200 -0.046 0.000 2.498 136 E HA -0.067 4.283 4.350 0.001 0.000 0.252 136 E C 1.082 177.678 176.600 -0.007 0.000 1.025 136 E CA 0.214 56.602 56.400 -0.021 0.000 0.938 136 E CB 0.527 30.221 29.700 -0.010 0.000 0.947 136 E HN 0.456 nan 8.360 nan 0.000 0.478 137 L N 2.765 123.990 121.223 0.003 0.000 2.083 137 L HA -0.238 4.102 4.340 0.001 0.000 0.209 137 L C 2.265 179.147 176.870 0.020 0.000 1.083 137 L CA 1.529 56.374 54.840 0.008 0.000 0.752 137 L CB -0.387 41.693 42.059 0.035 0.000 0.899 137 L HN 0.467 nan 8.230 nan 0.000 0.433 138 S N -0.949 114.765 115.700 0.024 0.000 2.500 138 S HA -0.103 4.367 4.470 0.001 0.000 0.239 138 S C 1.379 175.993 174.600 0.023 0.000 0.989 138 S CA 0.680 58.895 58.200 0.025 0.000 0.951 138 S CB -0.164 63.050 63.200 0.022 0.000 0.759 138 S HN 0.302 nan 8.310 nan 0.000 0.523 139 K N 1.220 121.633 120.400 0.021 0.000 2.440 139 K HA 0.424 4.745 4.320 0.001 0.000 0.206 139 K C -0.573 176.045 176.600 0.029 0.000 1.025 139 K CA -0.079 56.226 56.287 0.030 0.000 1.135 139 K CB 0.718 33.237 32.500 0.032 0.000 0.856 139 K HN 0.296 nan 8.250 nan 0.000 0.502 140 V N 1.959 121.883 119.914 0.016 0.000 2.495 140 V HA 0.466 4.587 4.120 0.001 0.000 0.298 140 V C -0.249 175.853 176.094 0.013 0.000 1.031 140 V CA -0.956 61.349 62.300 0.009 0.000 0.871 140 V CB 1.751 33.568 31.823 -0.010 0.000 0.988 140 V HN 0.013 nan 8.190 nan 0.000 0.432 141 I N 4.986 125.567 120.570 0.017 0.000 2.569 141 I HA 0.544 4.715 4.170 0.001 0.000 0.296 141 I C -0.452 175.697 176.117 0.054 0.000 1.028 141 I CA -0.347 60.985 61.300 0.053 0.000 1.082 141 I CB 2.046 40.137 38.000 0.153 0.000 1.264 141 I HN 0.526 nan 8.210 nan 0.000 0.429 142 I N 6.049 126.636 120.570 0.027 0.000 2.404 142 I HA 0.506 4.676 4.170 0.001 0.000 0.293 142 I C -1.159 174.999 176.117 0.069 0.000 0.992 142 I CA -0.663 60.656 61.300 0.031 0.000 1.149 142 I CB 1.240 39.232 38.000 -0.012 0.000 1.315 142 I HN 0.231 nan 8.210 nan 0.000 0.446 143 V N 7.150 127.152 119.914 0.148 0.000 2.293 143 V HA 0.497 4.618 4.120 0.001 0.000 0.275 143 V C -0.719 175.474 176.094 0.164 0.000 1.021 143 V CA -0.276 62.137 62.300 0.188 0.000 0.815 143 V CB 0.882 32.875 31.823 0.283 0.000 1.025 143 V HN 0.662 nan 8.190 nan 0.000 0.448 144 D N 2.865 123.371 120.400 0.176 0.000 2.931 144 D HA 0.134 4.775 4.640 0.001 0.000 0.215 144 D C 0.710 177.140 176.300 0.216 0.000 1.297 144 D CA -0.433 53.687 54.000 0.200 0.000 0.892 144 D CB 1.625 42.580 40.800 0.259 0.000 1.642 144 D HN 0.511 nan 8.370 nan 0.000 0.560 145 N N 0.828 119.602 118.700 0.123 0.000 2.453 145 N HA -0.084 4.657 4.740 0.001 0.000 0.183 145 N C -0.168 175.368 175.510 0.043 0.000 1.041 145 N CA 0.453 53.554 53.050 0.084 0.000 0.900 145 N CB 0.237 38.750 38.487 0.043 0.000 0.961 145 N HN 0.012 nan 8.380 nan 0.000 0.443 146 S N 1.192 116.889 115.700 -0.004 0.000 2.474 146 S HA 0.265 4.736 4.470 0.001 0.000 0.320 146 S C -1.922 172.444 174.600 -0.390 0.000 1.067 146 S CA -1.234 56.897 58.200 -0.114 0.000 1.127 146 S CB 1.716 64.870 63.200 -0.077 0.000 0.971 146 S HN 0.109 nan 8.310 nan 0.000 0.472 147 P HA -0.163 nan 4.420 nan 0.000 0.218 147 P C 1.399 178.200 177.300 -0.831 0.000 1.146 147 P CA 0.941 63.383 63.100 -1.096 0.000 0.813 147 P CB 0.134 31.570 31.700 -0.439 0.000 0.778 148 A N -0.638 121.918 122.820 -0.441 0.000 1.940 148 A HA -0.200 4.121 4.320 0.001 0.000 0.219 148 A C 2.342 179.731 177.584 -0.324 0.000 1.176 148 A CA 2.106 53.954 52.037 -0.314 0.000 0.631 148 A CB -1.523 17.357 19.000 -0.201 0.000 0.814 148 A HN 0.152 nan 8.150 nan 0.000 0.446 149 S N -0.894 114.620 115.700 -0.310 0.000 2.383 149 S HA -0.175 4.295 4.470 0.001 0.000 0.229 149 S C 1.228 175.715 174.600 -0.188 0.000 1.030 149 S CA 1.668 59.732 58.200 -0.225 0.000 1.002 149 S CB -0.499 62.617 63.200 -0.140 0.000 0.829 149 S HN 0.951 nan 8.310 nan 0.000 0.467 150 Y N -0.888 119.337 120.300 -0.124 0.000 2.751 150 Y HA 0.577 5.127 4.550 0.001 0.000 0.289 150 Y C 1.073 176.917 175.900 -0.093 0.000 1.110 150 Y CA -1.202 56.855 58.100 -0.072 0.000 1.251 150 Y CB -0.950 37.508 38.460 -0.003 0.000 1.178 150 Y HN 0.062 nan 8.280 nan 0.000 0.540 151 I N -0.053 120.394 120.570 -0.204 0.000 2.315 151 I HA -0.311 3.860 4.170 0.001 0.000 0.251 151 I C 1.102 177.171 176.117 -0.079 0.000 1.125 151 I CA 1.751 62.925 61.300 -0.211 0.000 1.392 151 I CB -0.029 37.764 38.000 -0.345 0.000 1.065 151 I HN 0.247 nan 8.210 nan 0.000 0.424 152 F N -0.396 119.496 119.950 -0.097 0.000 2.615 152 F HA 0.075 4.603 4.527 0.001 0.000 0.297 152 F C 1.155 176.580 175.800 -0.626 0.000 1.124 152 F CA 0.518 58.300 58.000 -0.363 0.000 1.451 152 F CB -0.420 38.298 39.000 -0.471 0.000 1.103 152 F HN 0.178 nan 8.300 nan 0.000 0.569 153 H N -0.313 118.896 119.070 0.231 0.000 2.716 153 H HA 0.207 4.763 4.556 0.001 0.000 0.230 153 H C -1.840 173.557 175.328 0.115 0.000 1.401 153 H CA -1.054 55.088 56.048 0.156 0.000 1.168 153 H CB 0.294 30.134 29.762 0.130 0.000 1.935 153 H HN 0.052 nan 8.280 nan 0.000 0.538 154 P HA -0.114 nan 4.420 nan 0.000 0.225 154 P C 1.471 178.785 177.300 0.024 0.000 1.156 154 P CA 0.835 64.044 63.100 0.182 0.000 0.787 154 P CB 0.451 32.289 31.700 0.229 0.000 0.802 155 E N 1.111 121.340 120.200 0.049 0.000 2.265 155 E HA -0.174 4.177 4.350 0.001 0.000 0.196 155 E C 0.749 177.349 176.600 0.001 0.000 0.996 155 E CA 1.134 57.551 56.400 0.027 0.000 0.832 155 E CB -1.277 28.452 29.700 0.049 0.000 0.756 155 E HN 0.291 nan 8.360 nan 0.000 0.491 156 N N 0.813 119.507 118.700 -0.010 0.000 2.398 156 N HA 0.146 4.887 4.740 0.001 0.000 0.188 156 N C -0.172 175.260 175.510 -0.130 0.000 1.122 156 N CA 0.609 53.640 53.050 -0.032 0.000 0.866 156 N CB 0.725 39.213 38.487 0.001 0.000 0.970 156 N HN 0.248 nan 8.380 nan 0.000 0.462 157 A N 0.578 123.223 122.820 -0.293 0.000 2.260 157 A HA 0.447 4.767 4.320 0.001 0.000 0.314 157 A C -0.350 177.069 177.584 -0.275 0.000 1.257 157 A CA -0.521 51.209 52.037 -0.513 0.000 0.871 157 A CB 0.727 18.826 19.000 -1.502 0.000 1.166 157 A HN 0.060 nan 8.150 nan 0.000 0.522 158 V N 5.176 124.991 119.914 -0.164 0.000 2.530 158 V HA 0.359 4.479 4.120 0.001 0.000 0.282 158 V C -2.177 173.836 176.094 -0.135 0.000 1.048 158 V CA -1.822 60.367 62.300 -0.186 0.000 0.997 158 V CB 1.139 32.790 31.823 -0.287 0.000 0.987 158 V HN 0.807 nan 8.190 nan 0.000 0.477 159 P HA 0.204 nan 4.420 nan 0.000 0.267 159 P C -1.209 176.073 177.300 -0.029 0.000 1.209 159 P CA 0.181 63.269 63.100 -0.021 0.000 0.763 159 P CB 0.614 32.298 31.700 -0.026 0.000 0.816 160 V N 4.147 124.083 119.914 0.037 0.000 2.531 160 V HA 0.279 4.399 4.120 0.001 0.000 0.301 160 V C 0.145 176.269 176.094 0.050 0.000 1.034 160 V CA -0.675 61.642 62.300 0.028 0.000 0.865 160 V CB 1.616 33.467 31.823 0.048 0.000 0.995 160 V HN 0.476 nan 8.190 nan 0.000 0.424 161 Q N 2.005 121.831 119.800 0.042 0.000 2.293 161 Q HA 0.367 4.707 4.340 0.001 0.000 0.251 161 Q C 0.047 176.093 176.000 0.078 0.000 0.930 161 Q CA -0.262 55.581 55.803 0.066 0.000 0.893 161 Q CB 1.086 29.869 28.738 0.075 0.000 1.215 161 Q HN 0.810 nan 8.270 nan 0.000 0.425 162 S N 2.816 118.556 115.700 0.065 0.000 2.537 162 S HA 0.060 4.531 4.470 0.001 0.000 0.286 162 S C -1.174 173.404 174.600 -0.037 0.000 1.299 162 S CA -0.146 58.037 58.200 -0.029 0.000 1.067 162 S CB 0.185 63.382 63.200 -0.006 0.000 0.864 162 S HN 0.544 nan 8.310 nan 0.000 0.494 163 W N 3.948 125.017 121.300 -0.385 0.000 2.656 163 W HA 0.595 5.255 4.660 0.000 0.000 0.327 163 W C -0.843 175.320 176.519 -0.594 0.000 1.041 163 W CA -0.864 56.306 57.345 -0.291 0.000 1.229 163 W CB 0.646 30.033 29.460 -0.122 0.000 1.397 163 W HN 0.664 nan 8.180 nan 0.000 0.479 164 F N 1.675 120.967 119.950 -1.096 0.000 2.537 164 F HA 0.149 4.676 4.527 0.001 0.000 0.275 164 F C 1.386 176.253 175.800 -1.554 0.000 0.947 164 F CA 0.567 57.851 58.000 -1.194 0.000 1.238 164 F CB 0.261 38.718 39.000 -0.905 0.000 1.071 164 F HN 0.295 nan 8.300 nan 0.000 0.749 165 D N -2.733 116.821 120.400 -1.410 0.000 2.520 165 D HA 0.030 4.671 4.640 0.001 0.000 0.386 165 D C -0.528 175.611 176.300 -0.269 0.000 1.267 165 D CA -0.157 53.371 54.000 -0.788 0.000 0.958 165 D CB -1.125 39.503 40.800 -0.287 0.000 1.462 165 D HN -0.011 nan 8.370 nan 0.000 0.438 166 D N 1.257 121.490 120.400 -0.278 0.000 2.342 166 D HA 0.039 4.680 4.640 0.001 0.000 0.260 166 D C 1.049 177.621 176.300 0.454 0.000 1.278 166 D CA -0.019 54.057 54.000 0.127 0.000 0.910 166 D CB 0.717 41.572 40.800 0.092 0.000 1.079 166 D HN -0.089 nan 8.370 nan 0.000 0.496 167 M N 2.439 122.211 119.600 0.287 0.000 2.619 167 M HA -0.048 4.433 4.480 0.001 0.000 0.251 167 M C 1.712 178.109 176.300 0.161 0.000 1.106 167 M CA 0.651 56.094 55.300 0.239 0.000 1.086 167 M CB -1.105 31.585 32.600 0.151 0.000 1.465 167 M HN 0.507 nan 8.290 nan 0.000 0.506 168 T N -3.077 111.575 114.554 0.163 0.000 3.107 168 T HA 0.017 4.367 4.350 0.001 0.000 0.249 168 T C 0.636 175.425 174.700 0.150 0.000 1.096 168 T CA -0.330 61.846 62.100 0.128 0.000 1.012 168 T CB -0.013 68.913 68.868 0.097 0.000 0.977 168 T HN 0.298 nan 8.240 nan 0.000 0.527 169 D N 2.637 123.162 120.400 0.209 0.000 2.488 169 D HA -0.023 4.618 4.640 0.001 0.000 0.238 169 D C 0.755 177.135 176.300 0.133 0.000 1.138 169 D CA 0.861 54.973 54.000 0.187 0.000 0.873 169 D CB 1.155 42.126 40.800 0.285 0.000 1.183 169 D HN 0.463 nan 8.370 nan 0.000 0.458 170 T N -0.063 114.549 114.554 0.097 0.000 3.170 170 T HA 0.127 4.478 4.350 0.001 0.000 0.288 170 T C 1.119 175.810 174.700 -0.016 0.000 0.992 170 T CA -0.481 61.663 62.100 0.074 0.000 0.909 170 T CB 0.239 69.123 68.868 0.027 0.000 1.133 170 T HN 0.400 nan 8.240 nan 0.000 0.530 171 E N 1.470 121.655 120.200 -0.025 0.000 2.097 171 E HA -0.086 4.265 4.350 0.001 0.000 0.196 171 E C 1.739 178.263 176.600 -0.128 0.000 1.000 171 E CA 1.358 57.716 56.400 -0.069 0.000 0.804 171 E CB -0.299 29.363 29.700 -0.064 0.000 0.740 171 E HN 0.576 nan 8.360 nan 0.000 0.454 172 L N 0.419 121.527 121.223 -0.191 0.000 2.141 172 L HA -0.163 4.178 4.340 0.001 0.000 0.209 172 L C 2.609 179.448 176.870 -0.051 0.000 1.094 172 L CA 0.350 54.997 54.840 -0.323 0.000 0.763 172 L CB -0.383 41.401 42.059 -0.459 0.000 0.908 172 L HN 0.150 nan 8.230 nan 0.000 0.437 173 L N -0.057 121.109 121.223 -0.094 0.000 2.056 173 L HA -0.169 4.172 4.340 0.001 0.000 0.207 173 L C 1.992 178.841 176.870 -0.035 0.000 1.078 173 L CA 1.823 56.565 54.840 -0.163 0.000 0.749 173 L CB -0.505 41.174 42.059 -0.633 0.000 0.901 173 L HN 0.149 nan 8.230 nan 0.000 0.433 174 D N -0.363 120.015 120.400 -0.037 0.000 2.178 174 D HA -0.143 4.498 4.640 0.001 0.000 0.202 174 D C 2.340 178.692 176.300 0.086 0.000 0.974 174 D CA 1.238 55.241 54.000 0.006 0.000 0.841 174 D CB -0.174 40.609 40.800 -0.028 0.000 0.953 174 D HN 0.377 nan 8.370 nan 0.000 0.478 175 L N 0.523 121.824 121.223 0.130 0.000 2.127 175 L HA -0.164 4.177 4.340 0.001 0.000 0.211 175 L C 2.333 179.549 176.870 0.577 0.000 1.089 175 L CA 0.553 55.607 54.840 0.357 0.000 0.757 175 L CB -0.364 41.970 42.059 0.458 0.000 0.899 175 L HN 0.047 nan 8.230 nan 0.000 0.434 176 I N 0.259 121.089 120.570 0.434 0.000 2.076 176 I HA -0.232 3.938 4.170 0.001 0.000 0.237 176 I C -0.226 176.058 176.117 0.279 0.000 1.059 176 I CA 1.620 63.133 61.300 0.355 0.000 1.317 176 I CB -1.746 36.378 38.000 0.206 0.000 1.037 176 I HN 0.219 nan 8.210 nan 0.000 0.398 177 P HA -0.207 nan 4.420 nan 0.000 0.220 177 P C 1.778 179.168 177.300 0.150 0.000 1.148 177 P CA 1.493 64.675 63.100 0.136 0.000 0.803 177 P CB -0.245 31.509 31.700 0.091 0.000 0.782 178 F N 0.460 120.425 119.950 0.025 0.000 2.069 178 F HA -0.189 4.339 4.527 0.001 0.000 0.298 178 F C 1.991 177.746 175.800 -0.076 0.000 1.113 178 F CA 1.657 59.606 58.000 -0.084 0.000 1.214 178 F CB -1.020 37.857 39.000 -0.204 0.000 0.978 178 F HN -0.287 nan 8.300 nan 0.000 0.474 179 F N 0.979 120.982 119.950 0.088 0.000 2.259 179 F HA -0.062 4.466 4.527 0.001 0.000 0.298 179 F C 2.358 178.233 175.800 0.124 0.000 1.088 179 F CA 1.492 59.529 58.000 0.061 0.000 1.358 179 F CB -0.850 38.307 39.000 0.262 0.000 1.040 179 F HN 0.042 nan 8.300 nan 0.000 0.505 180 E N -0.118 120.222 120.200 0.233 0.000 2.038 180 E HA -0.179 4.172 4.350 0.001 0.000 0.195 180 E C 2.619 179.235 176.600 0.026 0.000 1.000 180 E CA 1.152 57.608 56.400 0.095 0.000 0.803 180 E CB -0.754 28.982 29.700 0.059 0.000 0.750 180 E HN 0.428 nan 8.360 nan 0.000 0.448 181 G N 1.388 110.177 108.800 -0.018 0.000 2.450 181 G HA2 -0.237 3.723 3.960 0.001 0.000 0.220 181 G HA3 -0.237 3.723 3.960 0.001 0.000 0.220 181 G C 1.565 176.407 174.900 -0.096 0.000 1.130 181 G CA 1.266 46.328 45.100 -0.063 0.000 0.760 181 G HN 0.238 nan 8.290 nan 0.000 0.557 182 L N -1.659 119.474 121.223 -0.151 0.000 2.567 182 L HA 0.478 4.819 4.340 0.001 0.000 0.225 182 L C 2.152 179.054 176.870 0.054 0.000 1.119 182 L CA 1.352 56.121 54.840 -0.117 0.000 0.871 182 L CB -0.166 41.712 42.059 -0.301 0.000 1.036 182 L HN 0.023 nan 8.230 nan 0.000 0.459 183 S N -0.318 115.449 115.700 0.113 0.000 2.406 183 S HA 0.078 4.549 4.470 0.001 0.000 0.228 183 S C 0.689 175.285 174.600 -0.007 0.000 1.020 183 S CA 0.720 58.952 58.200 0.053 0.000 0.965 183 S CB -0.210 62.944 63.200 -0.076 0.000 0.798 183 S HN 0.648 nan 8.310 nan 0.000 0.488 184 R N 0.000 120.491 120.500 -0.015 0.000 2.786 184 R HA 0.000 4.341 4.340 0.001 0.000 0.208 184 R CA 0.000 56.085 56.100 -0.024 0.000 0.921 184 R CB 0.000 30.288 30.300 -0.019 0.000 0.687 184 R HN 0.000 nan 8.270 nan 0.000 0.535