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 3g6k_1_C DATA FIRST_RESID 0 DATA SEQUENCE VMRLGDAAEL CYNLTSSYLQ IAAESDSIIA QTQRAINTTK SILINETFPK DATA SEQUENCE WSPLNGEISF SYNGGKDCQV LLLLYLSCLW EYYIVXXXXX XXXXXXXXFP DATA SEQUENCE LTKLPTVFID HDDTFKTLEN FIEETSLRYS LSLYESDRDK CETMAEAFET DATA SEQUENCE FLQVFPETKA IVIGIRHTDP FGEHLKPIQK TDANWPDFYR LQPLLHWNLA DATA SEQUENCE NIWSFLLYSN EPICELYRYG FTSLGNVEET LPNPHLRKDK NSTPLKLNFE DATA SEQUENCE WEIENRYKHN EVTKAEPIPI ADEDLVKIEN LHEDYYPGWY LVDDKLERAG DATA SEQUENCE RIKKK 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 0 V HA 0.000 nan 4.120 nan 0.000 0.244 0 V C 0.000 176.025 176.094 -0.114 0.000 1.182 0 V CA 0.000 62.227 62.300 -0.122 0.000 1.235 0 V CB 0.000 31.773 31.823 -0.083 0.000 1.184 1 M N 3.711 123.238 119.600 -0.122 0.000 2.436 1 M HA 0.619 5.100 4.480 0.001 0.000 0.331 1 M C 0.103 176.364 176.300 -0.064 0.000 1.135 1 M CA -0.637 54.605 55.300 -0.095 0.000 0.987 1 M CB 2.425 34.962 32.600 -0.106 0.000 1.687 1 M HN 0.565 nan 8.290 nan 0.000 0.445 2 R N 0.812 121.282 120.500 -0.050 0.000 2.734 2 R HA 0.040 4.380 4.340 0.001 0.000 0.266 2 R C 1.096 177.370 176.300 -0.044 0.000 1.044 2 R CA -0.391 55.693 56.100 -0.027 0.000 1.128 2 R CB 0.435 30.729 30.300 -0.010 0.000 1.010 2 R HN 0.573 nan 8.270 nan 0.000 0.461 3 L N 2.595 123.814 121.223 -0.007 0.000 2.046 3 L HA -0.067 4.274 4.340 0.001 0.000 0.208 3 L C 2.012 178.728 176.870 -0.256 0.000 1.077 3 L CA 2.389 57.212 54.840 -0.028 0.000 0.747 3 L CB -0.857 41.273 42.059 0.118 0.000 0.896 3 L HN 0.878 nan 8.230 nan 0.000 0.432 4 G N -1.426 107.204 108.800 -0.283 0.000 2.432 4 G HA2 -0.255 3.705 3.960 0.001 0.000 0.219 4 G HA3 -0.255 3.705 3.960 0.001 0.000 0.219 4 G C 1.227 175.889 174.900 -0.396 0.000 1.135 4 G CA 0.842 45.583 45.100 -0.599 0.000 0.767 4 G HN 0.409 nan 8.290 nan 0.000 0.550 5 D N 0.867 121.127 120.400 -0.234 0.000 2.117 5 D HA 0.037 4.678 4.640 0.001 0.000 0.198 5 D C 2.811 178.955 176.300 -0.259 0.000 0.982 5 D CA 1.101 54.959 54.000 -0.236 0.000 0.828 5 D CB -0.407 40.315 40.800 -0.131 0.000 0.967 5 D HN 0.278 nan 8.370 nan 0.000 0.464 6 A N 0.983 123.689 122.820 -0.191 0.000 1.902 6 A HA -0.072 4.249 4.320 0.001 0.000 0.217 6 A C 2.293 179.770 177.584 -0.178 0.000 1.181 6 A CA 2.287 54.254 52.037 -0.116 0.000 0.623 6 A CB -0.793 18.204 19.000 -0.005 0.000 0.818 6 A HN 0.233 nan 8.150 nan 0.000 0.443 7 A N -0.411 122.245 122.820 -0.273 0.000 1.902 7 A HA -0.182 4.139 4.320 0.001 0.000 0.217 7 A C 2.042 179.412 177.584 -0.356 0.000 1.181 7 A CA 1.860 53.775 52.037 -0.205 0.000 0.623 7 A CB -0.571 18.296 19.000 -0.222 0.000 0.818 7 A HN 0.681 nan 8.150 nan 0.000 0.443 8 E N -0.521 119.144 120.200 -0.892 0.000 2.077 8 E HA -0.205 4.145 4.350 0.001 0.000 0.193 8 E C 1.908 178.163 176.600 -0.575 0.000 0.989 8 E CA 1.345 56.889 56.400 -1.427 0.000 0.800 8 E CB -0.225 28.474 29.700 -1.668 0.000 0.746 8 E HN 0.457 nan 8.360 nan 0.000 0.452 9 L N 0.782 121.788 121.223 -0.361 0.000 2.012 9 L HA -0.198 4.142 4.340 0.001 0.000 0.210 9 L C 2.264 179.022 176.870 -0.187 0.000 1.073 9 L CA 1.873 56.600 54.840 -0.189 0.000 0.748 9 L CB -0.841 41.154 42.059 -0.108 0.000 0.891 9 L HN 0.310 nan 8.230 nan 0.000 0.431 10 C N -1.187 118.036 119.300 -0.129 0.000 2.425 10 C HA -0.172 4.289 4.460 0.001 0.000 0.277 10 C C 2.584 177.580 174.990 0.010 0.000 1.280 10 C CA 0.846 59.836 59.018 -0.048 0.000 1.744 10 C CB -1.281 26.458 27.740 -0.002 0.000 1.989 10 C HN 0.737 nan 8.230 nan 0.000 0.491 11 Y N 2.753 122.999 120.300 -0.090 0.000 2.181 11 Y HA -0.152 4.399 4.550 0.001 0.000 0.288 11 Y C 2.274 178.169 175.900 -0.009 0.000 1.146 11 Y CA 1.881 59.987 58.100 0.010 0.000 1.164 11 Y CB -0.537 37.953 38.460 0.051 0.000 0.982 11 Y HN 0.312 nan 8.280 nan 0.000 0.515 12 N N 0.672 119.307 118.700 -0.108 0.000 2.120 12 N HA -0.150 4.590 4.740 0.001 0.000 0.188 12 N C 1.802 177.140 175.510 -0.287 0.000 1.024 12 N CA 1.911 54.877 53.050 -0.140 0.000 0.852 12 N CB -0.694 37.793 38.487 -0.000 0.000 1.003 12 N HN 0.570 nan 8.380 nan 0.000 0.424 13 L N -0.972 119.936 121.223 -0.526 0.000 2.156 13 L HA 0.165 4.506 4.340 0.001 0.000 0.208 13 L C 1.919 178.806 176.870 0.029 0.000 1.095 13 L CA 1.396 55.879 54.840 -0.594 0.000 0.770 13 L CB -1.308 40.264 42.059 -0.812 0.000 0.914 13 L HN -0.129 nan 8.230 nan 0.000 0.439 14 T N -0.401 114.193 114.554 0.066 0.000 2.812 14 T HA -0.080 4.271 4.350 0.001 0.000 0.264 14 T C 2.025 176.798 174.700 0.121 0.000 1.042 14 T CA 1.576 63.823 62.100 0.245 0.000 1.140 14 T CB -0.310 68.668 68.868 0.184 0.000 0.870 14 T HN 0.456 nan 8.240 nan 0.000 0.445 15 S N 1.288 116.922 115.700 -0.111 0.000 2.368 15 S HA -0.121 4.350 4.470 0.001 0.000 0.225 15 S C 2.366 176.996 174.600 0.050 0.000 1.030 15 S CA 1.232 59.361 58.200 -0.117 0.000 0.999 15 S CB -0.500 62.497 63.200 -0.339 0.000 0.844 15 S HN 0.506 nan 8.310 nan 0.000 0.459 16 S N 0.134 115.915 115.700 0.134 0.000 2.368 16 S HA -0.161 4.310 4.470 0.001 0.000 0.225 16 S C 1.689 176.400 174.600 0.185 0.000 1.030 16 S CA 1.164 59.515 58.200 0.251 0.000 0.999 16 S CB -0.532 62.966 63.200 0.497 0.000 0.844 16 S HN 0.622 nan 8.310 nan 0.000 0.459 17 Y N 1.646 121.977 120.300 0.052 0.000 2.181 17 Y HA -0.020 4.530 4.550 0.001 0.000 0.288 17 Y C 1.952 177.810 175.900 -0.070 0.000 1.146 17 Y CA 1.748 59.740 58.100 -0.181 0.000 1.164 17 Y CB -0.240 38.222 38.460 0.004 0.000 0.982 17 Y HN 0.243 nan 8.280 nan 0.000 0.515 18 L N -0.106 121.231 121.223 0.190 0.000 2.265 18 L HA -0.231 4.110 4.340 0.001 0.000 0.215 18 L C 1.877 178.742 176.870 -0.008 0.000 1.117 18 L CA 1.247 56.143 54.840 0.093 0.000 0.782 18 L CB -0.389 41.725 42.059 0.092 0.000 0.914 18 L HN 0.342 nan 8.230 nan 0.000 0.441 19 Q N -0.374 119.420 119.800 -0.010 0.000 2.425 19 Q HA 0.145 4.485 4.340 0.001 0.000 0.204 19 Q C 0.350 176.307 176.000 -0.072 0.000 0.933 19 Q CA -0.066 55.727 55.803 -0.017 0.000 0.939 19 Q CB 0.352 29.111 28.738 0.035 0.000 1.044 19 Q HN 0.458 nan 8.270 nan 0.000 0.513 20 I N 1.572 122.036 120.570 -0.175 0.000 2.683 20 I HA -0.039 4.132 4.170 0.001 0.000 0.286 20 I C 0.218 176.181 176.117 -0.258 0.000 1.175 20 I CA -0.383 60.754 61.300 -0.272 0.000 1.429 20 I CB 0.688 38.357 38.000 -0.551 0.000 1.371 20 I HN 0.042 nan 8.210 nan 0.000 0.569 21 A N 6.605 129.290 122.820 -0.224 0.000 2.376 21 A HA 0.656 4.976 4.320 0.001 0.000 0.298 21 A C 0.151 177.580 177.584 -0.258 0.000 1.271 21 A CA -0.284 51.640 52.037 -0.189 0.000 0.926 21 A CB -0.126 18.799 19.000 -0.125 0.000 1.141 21 A HN 0.803 nan 8.150 nan 0.000 0.539 22 A N 3.184 125.863 122.820 -0.235 0.000 2.350 22 A HA 0.685 5.006 4.320 0.001 0.000 0.324 22 A C 0.010 177.495 177.584 -0.164 0.000 1.118 22 A CA -0.712 51.176 52.037 -0.248 0.000 0.783 22 A CB 0.597 19.439 19.000 -0.264 0.000 1.236 22 A HN 0.729 nan 8.150 nan 0.000 0.457 23 E N 0.929 121.040 120.200 -0.149 0.000 2.408 23 E HA 0.067 4.418 4.350 0.001 0.000 0.259 23 E C 1.364 177.912 176.600 -0.087 0.000 1.110 23 E CA 0.694 57.031 56.400 -0.104 0.000 0.929 23 E CB 0.793 30.438 29.700 -0.092 0.000 0.971 23 E HN 0.764 nan 8.360 nan 0.000 0.438 24 S N 0.672 116.331 115.700 -0.068 0.000 2.474 24 S HA -0.151 4.319 4.470 0.001 0.000 0.235 24 S C 0.783 175.352 174.600 -0.052 0.000 0.997 24 S CA 1.127 59.293 58.200 -0.058 0.000 0.949 24 S CB -0.061 63.110 63.200 -0.048 0.000 0.766 24 S HN 0.501 nan 8.310 nan 0.000 0.517 25 D N 1.831 122.200 120.400 -0.052 0.000 2.358 25 D HA 0.136 4.777 4.640 0.001 0.000 0.224 25 D C 0.481 176.753 176.300 -0.047 0.000 1.123 25 D CA -0.015 53.958 54.000 -0.045 0.000 0.833 25 D CB -0.262 40.514 40.800 -0.040 0.000 0.946 25 D HN 0.469 nan 8.370 nan 0.000 0.505 26 S N -0.834 114.832 115.700 -0.057 0.000 2.654 26 S HA 0.424 4.894 4.470 0.001 0.000 0.283 26 S C 1.322 175.906 174.600 -0.027 0.000 1.180 26 S CA -0.865 57.301 58.200 -0.056 0.000 1.021 26 S CB 1.388 64.533 63.200 -0.092 0.000 1.018 26 S HN 0.016 nan 8.310 nan 0.000 0.532 27 I N 1.111 121.684 120.570 0.005 0.000 2.226 27 I HA -0.165 4.006 4.170 0.001 0.000 0.245 27 I C 2.065 178.238 176.117 0.093 0.000 1.100 27 I CA 1.276 62.618 61.300 0.072 0.000 1.374 27 I CB -0.396 37.700 38.000 0.160 0.000 1.057 27 I HN 0.682 nan 8.210 nan 0.000 0.413 28 I N 0.729 121.337 120.570 0.063 0.000 2.163 28 I HA -0.320 3.851 4.170 0.001 0.000 0.243 28 I C 2.802 178.919 176.117 -0.001 0.000 1.085 28 I CA 1.454 62.780 61.300 0.043 0.000 1.347 28 I CB -0.504 37.388 38.000 -0.180 0.000 1.044 28 I HN 0.199 nan 8.210 nan 0.000 0.408 29 A N -0.043 122.740 122.820 -0.062 0.000 1.902 29 A HA -0.299 4.021 4.320 0.001 0.000 0.217 29 A C 2.325 179.880 177.584 -0.048 0.000 1.181 29 A CA 1.921 53.919 52.037 -0.065 0.000 0.623 29 A CB -0.747 18.206 19.000 -0.078 0.000 0.818 29 A HN 0.528 nan 8.150 nan 0.000 0.443 30 Q N -0.844 118.928 119.800 -0.047 0.000 2.124 30 Q HA -0.156 4.185 4.340 0.001 0.000 0.202 30 Q C 1.927 177.836 176.000 -0.153 0.000 0.977 30 Q CA 1.983 57.737 55.803 -0.081 0.000 0.850 30 Q CB -0.224 28.477 28.738 -0.062 0.000 0.901 30 Q HN 0.626 nan 8.270 nan 0.000 0.429 31 T N 0.733 115.222 114.554 -0.109 0.000 2.821 31 T HA -0.137 4.214 4.350 0.001 0.000 0.267 31 T C 1.637 176.222 174.700 -0.193 0.000 1.046 31 T CA 1.320 63.268 62.100 -0.254 0.000 1.139 31 T CB -0.108 68.773 68.868 0.022 0.000 0.871 31 T HN 0.395 nan 8.240 nan 0.000 0.454 32 Q N 0.729 120.560 119.800 0.052 0.000 2.096 32 Q HA -0.072 4.269 4.340 0.001 0.000 0.204 32 Q C 2.618 178.590 176.000 -0.048 0.000 0.982 32 Q CA 1.247 57.087 55.803 0.063 0.000 0.850 32 Q CB -0.173 28.599 28.738 0.057 0.000 0.901 32 Q HN 0.471 nan 8.270 nan 0.000 0.422 33 R N 0.228 120.675 120.500 -0.088 0.000 2.081 33 R HA -0.115 4.226 4.340 0.001 0.000 0.235 33 R C 2.285 178.503 176.300 -0.136 0.000 1.131 33 R CA 1.194 57.234 56.100 -0.100 0.000 0.960 33 R CB -0.418 29.824 30.300 -0.096 0.000 0.856 33 R HN 0.209 nan 8.270 nan 0.000 0.436 34 A N 1.279 123.939 122.820 -0.267 0.000 1.930 34 A HA -0.115 4.205 4.320 0.001 0.000 0.217 34 A C 2.157 179.708 177.584 -0.054 0.000 1.175 34 A CA 1.102 52.933 52.037 -0.343 0.000 0.627 34 A CB -0.411 17.834 19.000 -1.258 0.000 0.815 34 A HN 0.169 nan 8.150 nan 0.000 0.443 35 I N 0.156 120.662 120.570 -0.106 0.000 2.226 35 I HA -0.266 3.905 4.170 0.001 0.000 0.245 35 I C 2.084 178.259 176.117 0.096 0.000 1.100 35 I CA 1.189 62.553 61.300 0.108 0.000 1.374 35 I CB -0.409 37.580 38.000 -0.018 0.000 1.057 35 I HN 0.290 nan 8.210 nan 0.000 0.413 36 N N 0.239 118.957 118.700 0.031 0.000 2.166 36 N HA -0.128 4.613 4.740 0.001 0.000 0.186 36 N C 1.852 177.368 175.510 0.011 0.000 1.019 36 N CA 1.633 54.696 53.050 0.022 0.000 0.856 36 N CB -0.503 37.983 38.487 -0.002 0.000 0.993 36 N HN 0.316 nan 8.380 nan 0.000 0.426 37 T N 0.317 114.862 114.554 -0.015 0.000 2.777 37 T HA -0.070 4.281 4.350 0.001 0.000 0.266 37 T C 1.903 176.622 174.700 0.032 0.000 1.040 37 T CA 1.447 63.491 62.100 -0.094 0.000 1.141 37 T CB -0.442 68.180 68.868 -0.409 0.000 0.868 37 T HN 0.281 nan 8.240 nan 0.000 0.444 38 T N 2.041 116.741 114.554 0.244 0.000 2.684 38 T HA -0.087 4.263 4.350 0.001 0.000 0.267 38 T C 2.027 176.778 174.700 0.086 0.000 1.036 38 T CA 1.149 63.400 62.100 0.252 0.000 1.148 38 T CB -0.188 68.885 68.868 0.343 0.000 0.863 38 T HN 0.420 nan 8.240 nan 0.000 0.436 39 K N 0.912 121.354 120.400 0.070 0.000 2.063 39 K HA -0.052 4.269 4.320 0.001 0.000 0.208 39 K C 2.787 179.370 176.600 -0.028 0.000 1.048 39 K CA 1.428 57.728 56.287 0.022 0.000 0.928 39 K CB -0.204 32.329 32.500 0.055 0.000 0.713 39 K HN 0.153 nan 8.250 nan 0.000 0.442 40 S N 1.263 116.953 115.700 -0.016 0.000 2.368 40 S HA -0.113 4.358 4.470 0.001 0.000 0.225 40 S C 1.983 176.542 174.600 -0.068 0.000 1.030 40 S CA 1.130 59.308 58.200 -0.037 0.000 0.999 40 S CB -0.247 62.934 63.200 -0.031 0.000 0.844 40 S HN 0.197 nan 8.310 nan 0.000 0.459 41 I N 1.227 121.766 120.570 -0.052 0.000 2.208 41 I HA -0.213 3.958 4.170 0.001 0.000 0.245 41 I C 2.088 178.113 176.117 -0.153 0.000 1.097 41 I CA 1.189 62.453 61.300 -0.060 0.000 1.363 41 I CB -0.348 37.651 38.000 -0.001 0.000 1.051 41 I HN 0.232 nan 8.210 nan 0.000 0.413 42 L N -0.015 121.064 121.223 -0.240 0.000 2.023 42 L HA -0.160 4.181 4.340 0.001 0.000 0.205 42 L C 2.448 178.818 176.870 -0.834 0.000 1.073 42 L CA 1.450 55.935 54.840 -0.592 0.000 0.745 42 L CB -0.335 41.357 42.059 -0.611 0.000 0.900 42 L HN 0.171 nan 8.230 nan 0.000 0.435 43 I N -0.317 119.972 120.570 -0.468 0.000 2.333 43 I HA -0.179 3.992 4.170 0.001 0.000 0.246 43 I C 1.962 177.985 176.117 -0.156 0.000 1.106 43 I CA 0.828 61.949 61.300 -0.298 0.000 1.411 43 I CB -0.210 37.772 38.000 -0.031 0.000 1.082 43 I HN 0.308 nan 8.210 nan 0.000 0.420 44 N N 0.455 119.086 118.700 -0.114 0.000 2.368 44 N HA -0.062 4.679 4.740 0.001 0.000 0.176 44 N C 1.413 176.878 175.510 -0.074 0.000 1.021 44 N CA 1.009 54.025 53.050 -0.057 0.000 0.888 44 N CB 0.084 38.549 38.487 -0.036 0.000 0.995 44 N HN 0.439 nan 8.380 nan 0.000 0.437 45 E N -1.018 119.120 120.200 -0.102 0.000 2.434 45 E HA 0.161 4.512 4.350 0.001 0.000 0.207 45 E C 0.838 177.400 176.600 -0.064 0.000 0.929 45 E CA 0.395 56.751 56.400 -0.073 0.000 1.001 45 E CB 0.547 30.224 29.700 -0.039 0.000 1.016 45 E HN 0.132 nan 8.360 nan 0.000 0.502 46 T N 0.446 114.940 114.554 -0.101 0.000 3.082 46 T HA 0.037 4.388 4.350 0.001 0.000 0.235 46 T C 1.303 176.074 174.700 0.118 0.000 0.991 46 T CA 0.232 62.365 62.100 0.055 0.000 1.220 46 T CB -0.217 68.626 68.868 -0.042 0.000 0.909 46 T HN -0.021 nan 8.240 nan 0.000 0.424 47 F N 1.692 121.565 119.950 -0.129 0.000 2.216 47 F HA 0.091 4.618 4.527 0.001 0.000 0.300 47 F C -0.741 174.957 175.800 -0.171 0.000 1.085 47 F CA -0.085 57.746 58.000 -0.282 0.000 1.326 47 F CB -2.248 36.176 39.000 -0.959 0.000 1.027 47 F HN 0.227 nan 8.300 nan 0.000 0.497 48 P HA -0.128 nan 4.420 nan 0.000 0.222 48 P C 1.211 178.445 177.300 -0.110 0.000 1.147 48 P CA 1.649 64.759 63.100 0.017 0.000 0.790 48 P CB -0.024 31.667 31.700 -0.014 0.000 0.780 49 K N -2.770 117.478 120.400 -0.253 0.000 2.214 49 K HA 0.055 4.376 4.320 0.001 0.000 0.201 49 K C 0.376 176.551 176.600 -0.709 0.000 1.049 49 K CA 0.594 56.475 56.287 -0.677 0.000 0.978 49 K CB 0.261 31.981 32.500 -1.300 0.000 0.842 49 K HN 0.135 nan 8.250 nan 0.000 0.474 50 W N 1.085 122.416 121.300 0.052 0.000 2.839 50 W HA 0.290 4.950 4.660 0.001 0.000 0.334 50 W C -0.442 176.150 176.519 0.121 0.000 1.064 50 W CA -1.250 56.143 57.345 0.081 0.000 1.236 50 W CB 1.526 31.038 29.460 0.086 0.000 1.405 50 W HN -0.171 nan 8.180 nan 0.000 0.478 51 S N 4.382 120.260 115.700 0.298 0.000 2.481 51 S HA 0.193 4.664 4.470 0.001 0.000 0.276 51 S C -0.913 173.794 174.600 0.180 0.000 1.247 51 S CA -1.006 57.314 58.200 0.199 0.000 1.053 51 S CB 0.808 64.092 63.200 0.141 0.000 0.925 51 S HN 0.202 nan 8.310 nan 0.000 0.491 52 P HA 0.073 nan 4.420 nan 0.000 0.245 52 P C 0.752 178.074 177.300 0.035 0.000 1.212 52 P CA 0.431 63.573 63.100 0.070 0.000 0.774 52 P CB 0.103 31.650 31.700 -0.255 0.000 0.999 53 L N -0.232 120.986 121.223 -0.008 0.000 2.470 53 L HA 0.139 4.479 4.340 0.001 0.000 0.219 53 L C 1.385 178.233 176.870 -0.038 0.000 1.071 53 L CA 0.609 55.393 54.840 -0.094 0.000 0.850 53 L CB -0.400 41.523 42.059 -0.227 0.000 1.040 53 L HN 0.069 nan 8.230 nan 0.000 0.475 54 N N -0.385 118.323 118.700 0.013 0.000 2.235 54 N HA 0.145 4.886 4.740 0.001 0.000 0.231 54 N C 1.006 176.544 175.510 0.047 0.000 1.177 54 N CA 0.497 53.561 53.050 0.024 0.000 0.874 54 N CB 0.905 39.411 38.487 0.032 0.000 1.097 54 N HN 0.150 nan 8.380 nan 0.000 0.518 55 G N 0.329 109.159 108.800 0.050 0.000 2.175 55 G HA2 -0.309 3.651 3.960 0.001 0.000 0.244 55 G HA3 -0.309 3.651 3.960 0.001 0.000 0.244 55 G C 0.664 175.602 174.900 0.063 0.000 0.982 55 G CA 0.316 45.440 45.100 0.040 0.000 0.641 55 G HN 0.412 nan 8.290 nan 0.000 0.527 56 E N -0.469 119.793 120.200 0.105 0.000 2.204 56 E HA 0.099 4.449 4.350 0.001 0.000 0.194 56 E C 0.986 177.643 176.600 0.094 0.000 0.989 56 E CA 0.671 57.154 56.400 0.137 0.000 0.824 56 E CB 0.155 29.999 29.700 0.240 0.000 0.756 56 E HN 0.659 nan 8.360 nan 0.000 0.477 57 I N 0.392 121.030 120.570 0.112 0.000 2.404 57 I HA 0.159 4.329 4.170 0.001 0.000 0.293 57 I C -0.121 176.037 176.117 0.069 0.000 0.992 57 I CA -0.567 60.785 61.300 0.087 0.000 1.149 57 I CB 1.939 40.069 38.000 0.218 0.000 1.315 57 I HN -0.143 nan 8.210 nan 0.000 0.446 58 S N 5.510 121.221 115.700 0.019 0.000 2.621 58 S HA 0.616 5.087 4.470 0.001 0.000 0.302 58 S C -1.124 173.458 174.600 -0.030 0.000 1.093 58 S CA -0.466 57.752 58.200 0.030 0.000 1.017 58 S CB 1.253 64.516 63.200 0.105 0.000 1.077 58 S HN 0.394 nan 8.310 nan 0.000 0.517 59 F N 2.619 122.481 119.950 -0.147 0.000 2.427 59 F HA 0.502 5.029 4.527 0.001 0.000 0.348 59 F C 0.183 175.945 175.800 -0.062 0.000 1.125 59 F CA -0.391 57.493 58.000 -0.193 0.000 0.989 59 F CB 1.433 40.252 39.000 -0.300 0.000 1.165 59 F HN 0.512 nan 8.300 nan 0.000 0.442 60 S N 6.045 121.597 115.700 -0.246 0.000 2.481 60 S HA 0.295 4.765 4.470 0.001 0.000 0.276 60 S C -1.406 173.335 174.600 0.235 0.000 1.247 60 S CA -0.049 58.175 58.200 0.041 0.000 1.053 60 S CB 0.017 63.231 63.200 0.022 0.000 0.925 60 S HN 0.584 nan 8.310 nan 0.000 0.491 61 Y N 5.105 125.550 120.300 0.242 0.000 2.433 61 Y HA 0.465 5.016 4.550 0.001 0.000 0.337 61 Y C -0.099 175.933 175.900 0.221 0.000 1.026 61 Y CA -1.112 57.157 58.100 0.282 0.000 1.037 61 Y CB 1.249 39.895 38.460 0.311 0.000 1.245 61 Y HN 0.721 nan 8.280 nan 0.000 0.443 62 N N 2.560 121.086 118.700 -0.290 0.000 2.305 62 N HA 0.248 4.988 4.740 0.001 0.000 0.248 62 N C 0.893 176.063 175.510 -0.565 0.000 1.290 62 N CA 0.258 53.088 53.050 -0.366 0.000 0.873 62 N CB 0.747 39.295 38.487 0.101 0.000 1.261 62 N HN 1.081 nan 8.380 nan 0.000 0.504 63 G N -1.041 107.128 108.800 -1.052 0.000 2.179 63 G HA2 -0.212 3.749 3.960 0.001 0.000 0.260 63 G HA3 -0.212 3.749 3.960 0.001 0.000 0.260 63 G C 0.469 175.356 174.900 -0.021 0.000 0.977 63 G CA 0.187 45.047 45.100 -0.401 0.000 0.641 63 G HN 0.803 nan 8.290 nan 0.000 0.533 64 G N -0.179 108.592 108.800 -0.049 0.000 2.588 64 G HA2 0.538 4.499 3.960 0.001 0.000 0.281 64 G HA3 0.538 4.499 3.960 0.001 0.000 0.281 64 G C 1.055 176.053 174.900 0.164 0.000 1.236 64 G CA 0.439 45.618 45.100 0.131 0.000 0.969 64 G HN 0.761 nan 8.290 nan 0.000 0.504 65 K N -0.947 119.537 120.400 0.140 0.000 2.147 65 K HA -0.065 4.255 4.320 0.001 0.000 0.205 65 K C 0.990 177.529 176.600 -0.102 0.000 1.049 65 K CA 1.675 57.907 56.287 -0.092 0.000 0.936 65 K CB 0.007 32.165 32.500 -0.570 0.000 0.722 65 K HN 0.383 nan 8.250 nan 0.000 0.446 66 D N 1.587 121.928 120.400 -0.099 0.000 2.149 66 D HA -0.075 4.566 4.640 0.001 0.000 0.206 66 D C 2.388 178.646 176.300 -0.070 0.000 0.967 66 D CA 1.534 55.445 54.000 -0.148 0.000 0.848 66 D CB -0.281 40.435 40.800 -0.139 0.000 0.998 66 D HN 0.502 nan 8.370 nan 0.000 0.474 67 C N 0.587 119.914 119.300 0.045 0.000 2.448 67 C HA 0.023 4.484 4.460 0.001 0.000 0.280 67 C C 2.580 177.781 174.990 0.350 0.000 1.398 67 C CA 0.111 59.252 59.018 0.205 0.000 1.774 67 C CB -1.157 26.752 27.740 0.283 0.000 1.888 67 C HN 0.230 nan 8.230 nan 0.000 0.519 68 Q N 1.166 121.141 119.800 0.291 0.000 2.050 68 Q HA -0.131 4.209 4.340 0.001 0.000 0.202 68 Q C 2.403 178.468 176.000 0.108 0.000 0.980 68 Q CA 2.282 58.263 55.803 0.297 0.000 0.840 68 Q CB -0.095 28.861 28.738 0.364 0.000 0.898 68 Q HN 0.615 nan 8.270 nan 0.000 0.424 69 V N 1.191 121.123 119.914 0.029 0.000 2.282 69 V HA -0.286 3.835 4.120 0.001 0.000 0.249 69 V C 2.355 178.374 176.094 -0.125 0.000 1.057 69 V CA 1.726 63.998 62.300 -0.047 0.000 1.032 69 V CB -0.664 31.004 31.823 -0.259 0.000 0.645 69 V HN 0.439 nan 8.190 nan 0.000 0.447 70 L N -0.403 120.743 121.223 -0.127 0.000 2.083 70 L HA -0.134 4.207 4.340 0.001 0.000 0.209 70 L C 2.159 179.134 176.870 0.176 0.000 1.083 70 L CA 1.868 56.690 54.840 -0.031 0.000 0.752 70 L CB -0.802 41.270 42.059 0.022 0.000 0.899 70 L HN 0.330 nan 8.230 nan 0.000 0.433 71 L N -0.901 120.394 121.223 0.120 0.000 2.046 71 L HA -0.189 4.151 4.340 0.001 0.000 0.208 71 L C 2.315 179.054 176.870 -0.219 0.000 1.077 71 L CA 1.799 56.427 54.840 -0.352 0.000 0.747 71 L CB -0.618 41.016 42.059 -0.709 0.000 0.896 71 L HN 0.291 nan 8.230 nan 0.000 0.432 72 L N -1.249 119.891 121.223 -0.139 0.000 2.042 72 L HA -0.255 4.085 4.340 0.001 0.000 0.210 72 L C 2.539 179.454 176.870 0.076 0.000 1.076 72 L CA 1.415 56.232 54.840 -0.038 0.000 0.749 72 L CB -0.706 41.422 42.059 0.114 0.000 0.893 72 L HN 0.321 nan 8.230 nan 0.000 0.432 73 L N -1.829 119.436 121.223 0.069 0.000 2.109 73 L HA -0.226 4.115 4.340 0.001 0.000 0.207 73 L C 2.612 179.577 176.870 0.158 0.000 1.086 73 L CA 1.103 55.980 54.840 0.062 0.000 0.760 73 L CB -0.577 41.443 42.059 -0.066 0.000 0.910 73 L HN 0.164 nan 8.230 nan 0.000 0.437 74 Y N 0.707 121.056 120.300 0.081 0.000 2.181 74 Y HA -0.232 4.319 4.550 0.001 0.000 0.288 74 Y C 2.363 178.383 175.900 0.199 0.000 1.146 74 Y CA 1.518 59.728 58.100 0.184 0.000 1.164 74 Y CB -0.053 38.553 38.460 0.243 0.000 0.982 74 Y HN -0.006 nan 8.280 nan 0.000 0.515 75 L N -1.140 120.206 121.223 0.206 0.000 2.093 75 L HA -0.224 4.117 4.340 0.001 0.000 0.208 75 L C 2.793 179.790 176.870 0.211 0.000 1.085 75 L CA 1.519 56.453 54.840 0.158 0.000 0.755 75 L CB -0.809 41.262 42.059 0.021 0.000 0.904 75 L HN 0.218 nan 8.230 nan 0.000 0.435 76 S N -0.709 115.115 115.700 0.207 0.000 2.370 76 S HA -0.231 4.240 4.470 0.001 0.000 0.226 76 S C 2.141 176.979 174.600 0.397 0.000 1.033 76 S CA 1.711 60.104 58.200 0.321 0.000 1.011 76 S CB -0.342 63.009 63.200 0.251 0.000 0.852 76 S HN 0.530 nan 8.310 nan 0.000 0.457 77 C N 1.106 120.571 119.300 0.274 0.000 2.435 77 C HA 0.144 4.604 4.460 0.001 0.000 0.279 77 C C 2.529 177.727 174.990 0.347 0.000 1.321 77 C CA 0.353 59.540 59.018 0.281 0.000 1.752 77 C CB -1.571 26.261 27.740 0.153 0.000 1.959 77 C HN 0.585 nan 8.230 nan 0.000 0.500 78 L N -0.381 121.002 121.223 0.267 0.000 2.046 78 L HA -0.205 4.136 4.340 0.001 0.000 0.208 78 L C 2.697 179.868 176.870 0.501 0.000 1.077 78 L CA 1.737 56.745 54.840 0.280 0.000 0.747 78 L CB -0.658 41.614 42.059 0.355 0.000 0.896 78 L HN 0.640 nan 8.230 nan 0.000 0.432 79 W N 1.489 122.997 121.300 0.347 0.000 2.355 79 W HA -0.232 4.429 4.660 0.001 0.000 0.309 79 W C 2.329 178.874 176.519 0.043 0.000 1.206 79 W CA 2.045 59.544 57.345 0.257 0.000 1.284 79 W CB -0.018 29.494 29.460 0.086 0.000 1.145 79 W HN 0.303 nan 8.180 nan 0.000 0.502 80 E N -0.701 119.607 120.200 0.179 0.000 2.077 80 E HA -0.313 4.038 4.350 0.001 0.000 0.193 80 E C 2.164 178.758 176.600 -0.010 0.000 0.989 80 E CA 1.560 57.971 56.400 0.018 0.000 0.800 80 E CB -0.864 29.008 29.700 0.286 0.000 0.746 80 E HN 0.253 nan 8.360 nan 0.000 0.452 81 Y N -0.654 119.577 120.300 -0.116 0.000 2.220 81 Y HA -0.184 4.367 4.550 0.001 0.000 0.291 81 Y C 1.309 176.919 175.900 -0.484 0.000 1.129 81 Y CA 1.603 59.523 58.100 -0.301 0.000 1.161 81 Y CB -0.049 38.165 38.460 -0.410 0.000 0.997 81 Y HN 0.132 nan 8.280 nan 0.000 0.522 82 Y N -1.709 118.507 120.300 -0.140 0.000 2.476 82 Y HA 0.026 4.577 4.550 0.001 0.000 0.283 82 Y C 1.940 177.610 175.900 -0.383 0.000 1.109 82 Y CA 0.389 58.303 58.100 -0.309 0.000 1.246 82 Y CB 0.188 38.455 38.460 -0.323 0.000 1.068 82 Y HN 0.044 nan 8.280 nan 0.000 0.552 83 I N -1.976 118.360 120.570 -0.391 0.000 3.443 83 I HA 0.069 4.240 4.170 0.001 0.000 0.277 83 I C 0.895 176.740 176.117 -0.454 0.000 1.169 83 I CA 0.432 61.374 61.300 -0.597 0.000 1.419 83 I CB -0.679 36.500 38.000 -1.368 0.000 1.331 83 I HN -0.245 nan 8.210 nan 0.000 0.458 99 P HA 0.282 nan 4.420 nan 0.000 0.249 99 P C -1.225 175.801 177.300 -0.458 0.000 1.544 99 P CA 0.178 62.983 63.100 -0.492 0.000 0.932 99 P CB 0.475 31.798 31.700 -0.629 0.000 1.524 100 L N -0.945 120.066 121.223 -0.354 0.000 2.513 100 L HA 0.395 4.735 4.340 0.001 0.000 0.261 100 L C 0.836 177.798 176.870 0.152 0.000 0.945 100 L CA -0.070 54.703 54.840 -0.112 0.000 0.848 100 L CB 1.983 43.949 42.059 -0.155 0.000 1.334 100 L HN -0.260 nan 8.230 nan 0.000 0.407 101 T N 1.261 115.877 114.554 0.103 0.000 3.000 101 T HA 0.382 4.733 4.350 0.001 0.000 0.248 101 T C 0.250 175.012 174.700 0.102 0.000 1.034 101 T CA 0.477 62.649 62.100 0.119 0.000 1.060 101 T CB 0.061 68.972 68.868 0.073 0.000 0.983 101 T HN 0.413 nan 8.240 nan 0.000 0.482 102 K N 1.081 121.533 120.400 0.087 0.000 2.502 102 K HA 0.458 4.779 4.320 0.001 0.000 0.257 102 K C -1.676 174.969 176.600 0.074 0.000 0.938 102 K CA -0.759 55.571 56.287 0.072 0.000 0.819 102 K CB 2.316 34.848 32.500 0.054 0.000 1.333 102 K HN 0.148 nan 8.250 nan 0.000 0.434 103 L N 3.765 125.025 121.223 0.062 0.000 2.257 103 L HA 0.352 4.693 4.340 0.001 0.000 0.290 103 L C -2.475 174.412 176.870 0.029 0.000 1.044 103 L CA -1.576 53.300 54.840 0.061 0.000 0.810 103 L CB 0.982 43.063 42.059 0.037 0.000 1.193 103 L HN 0.269 nan 8.230 nan 0.000 0.425 104 P HA 0.160 nan 4.420 nan 0.000 0.262 104 P C -1.212 176.108 177.300 0.032 0.000 1.199 104 P CA 0.221 63.315 63.100 -0.011 0.000 0.763 104 P CB 0.539 32.206 31.700 -0.055 0.000 0.790 105 T N 2.354 116.938 114.554 0.050 0.000 2.909 105 T HA 0.509 4.859 4.350 0.001 0.000 0.299 105 T C -1.063 173.707 174.700 0.117 0.000 1.073 105 T CA -0.560 61.608 62.100 0.114 0.000 0.999 105 T CB 1.782 70.706 68.868 0.094 0.000 1.098 105 T HN 0.146 nan 8.240 nan 0.000 0.477 106 V N 3.826 123.795 119.914 0.091 0.000 2.577 106 V HA 0.812 4.933 4.120 0.001 0.000 0.303 106 V C -1.957 174.236 176.094 0.164 0.000 1.042 106 V CA -0.867 61.416 62.300 -0.028 0.000 0.872 106 V CB 1.366 32.776 31.823 -0.689 0.000 0.998 106 V HN 0.798 nan 8.190 nan 0.000 0.423 107 F N 8.288 128.252 119.950 0.023 0.000 2.493 107 F HA 0.682 5.210 4.527 0.001 0.000 0.329 107 F C -0.769 174.971 175.800 -0.101 0.000 1.126 107 F CA -1.580 56.424 58.000 0.007 0.000 0.937 107 F CB 1.531 40.561 39.000 0.051 0.000 1.146 107 F HN 0.358 nan 8.300 nan 0.000 0.442 108 I N 5.468 125.697 120.570 -0.569 0.000 2.291 108 I HA 0.162 4.333 4.170 0.001 0.000 0.292 108 I C 0.056 175.333 176.117 -1.399 0.000 1.064 108 I CA -0.249 60.572 61.300 -0.798 0.000 1.269 108 I CB 0.169 37.901 38.000 -0.447 0.000 1.418 108 I HN 0.512 nan 8.210 nan 0.000 0.485 109 D N 5.999 125.574 120.400 -1.375 0.000 2.283 109 D HA 0.395 5.035 4.640 0.001 0.000 0.248 109 D C -0.648 175.144 176.300 -0.846 0.000 1.072 109 D CA 0.042 53.342 54.000 -1.166 0.000 0.929 109 D CB 0.790 41.182 40.800 -0.680 0.000 1.182 109 D HN 0.468 nan 8.370 nan 0.000 0.433 110 H N -0.511 118.464 119.070 -0.159 0.000 2.928 110 H HA 0.183 4.740 4.556 0.001 0.000 0.371 110 H C 0.122 175.422 175.328 -0.046 0.000 1.186 110 H CA -0.753 55.245 56.048 -0.084 0.000 1.134 110 H CB 1.618 31.352 29.762 -0.046 0.000 1.824 110 H HN 0.300 nan 8.280 nan 0.000 0.554 111 D N -0.172 120.281 120.400 0.089 0.000 2.371 111 D HA -0.133 4.508 4.640 0.001 0.000 0.221 111 D C 0.430 176.736 176.300 0.011 0.000 0.986 111 D CA 0.557 54.574 54.000 0.028 0.000 0.899 111 D CB 0.066 40.870 40.800 0.007 0.000 0.902 111 D HN 0.646 nan 8.370 nan 0.000 0.530 112 D N -0.798 119.613 120.400 0.019 0.000 2.623 112 D HA 0.054 4.695 4.640 0.001 0.000 0.252 112 D C -0.398 175.853 176.300 -0.082 0.000 1.294 112 D CA -0.494 53.471 54.000 -0.057 0.000 0.824 112 D CB -0.621 40.133 40.800 -0.077 0.000 1.070 112 D HN -0.181 nan 8.370 nan 0.000 0.487 113 T N 0.848 115.412 114.554 0.015 0.000 2.869 113 T HA 0.230 4.581 4.350 0.001 0.000 0.295 113 T C 0.226 174.921 174.700 -0.007 0.000 0.987 113 T CA -0.304 61.836 62.100 0.066 0.000 1.109 113 T CB 0.327 69.327 68.868 0.219 0.000 0.932 113 T HN -0.042 nan 8.240 nan 0.000 0.518 114 F N 2.412 122.349 119.950 -0.021 0.000 2.629 114 F HA 0.086 4.614 4.527 0.001 0.000 0.377 114 F C 1.696 177.462 175.800 -0.056 0.000 1.101 114 F CA -0.087 57.865 58.000 -0.080 0.000 1.301 114 F CB 0.529 39.418 39.000 -0.185 0.000 1.062 114 F HN 0.493 nan 8.300 nan 0.000 0.583 115 K N 1.438 121.919 120.400 0.135 0.000 2.103 115 K HA -0.156 4.165 4.320 0.001 0.000 0.207 115 K C 1.832 178.467 176.600 0.059 0.000 1.048 115 K CA 2.031 58.363 56.287 0.076 0.000 0.930 115 K CB -0.512 32.015 32.500 0.045 0.000 0.716 115 K HN 0.711 nan 8.250 nan 0.000 0.444 116 T N 1.072 115.648 114.554 0.037 0.000 2.720 116 T HA -0.148 4.203 4.350 0.001 0.000 0.268 116 T C 1.546 176.241 174.700 -0.008 0.000 1.037 116 T CA 1.402 63.483 62.100 -0.032 0.000 1.144 116 T CB -0.253 68.512 68.868 -0.171 0.000 0.864 116 T HN 0.128 nan 8.240 nan 0.000 0.444 117 L N 1.216 122.431 121.223 -0.012 0.000 2.072 117 L HA 0.016 4.357 4.340 0.001 0.000 0.205 117 L C 2.420 179.295 176.870 0.007 0.000 1.079 117 L CA 1.640 56.471 54.840 -0.016 0.000 0.752 117 L CB -0.560 41.486 42.059 -0.021 0.000 0.906 117 L HN 0.089 nan 8.230 nan 0.000 0.436 118 E N -0.009 120.210 120.200 0.031 0.000 2.070 118 E HA -0.237 4.114 4.350 0.001 0.000 0.197 118 E C 1.932 178.539 176.600 0.013 0.000 1.004 118 E CA 1.493 57.903 56.400 0.017 0.000 0.805 118 E CB -0.513 29.232 29.700 0.074 0.000 0.744 118 E HN 0.555 nan 8.360 nan 0.000 0.451 119 N N 0.436 119.162 118.700 0.044 0.000 2.166 119 N HA -0.136 4.605 4.740 0.001 0.000 0.186 119 N C 1.639 177.185 175.510 0.061 0.000 1.019 119 N CA 0.633 53.709 53.050 0.043 0.000 0.856 119 N CB -0.594 37.923 38.487 0.051 0.000 0.993 119 N HN 0.120 nan 8.380 nan 0.000 0.426 120 F N 1.474 121.393 119.950 -0.053 0.000 2.146 120 F HA 0.014 4.541 4.527 0.001 0.000 0.298 120 F C 2.026 177.815 175.800 -0.018 0.000 1.096 120 F CA 0.873 58.854 58.000 -0.033 0.000 1.275 120 F CB -0.216 38.760 39.000 -0.040 0.000 1.008 120 F HN -0.077 nan 8.300 nan 0.000 0.480 121 I N 0.240 120.806 120.570 -0.006 0.000 2.163 121 I HA -0.309 3.862 4.170 0.001 0.000 0.243 121 I C 2.267 178.353 176.117 -0.052 0.000 1.085 121 I CA 1.787 63.040 61.300 -0.078 0.000 1.347 121 I CB -0.563 37.223 38.000 -0.356 0.000 1.044 121 I HN 0.180 nan 8.210 nan 0.000 0.408 122 E N 0.444 120.608 120.200 -0.060 0.000 2.051 122 E HA -0.218 4.132 4.350 0.001 0.000 0.192 122 E C 2.166 178.713 176.600 -0.088 0.000 0.991 122 E CA 1.163 57.537 56.400 -0.042 0.000 0.799 122 E CB -0.047 29.640 29.700 -0.020 0.000 0.748 122 E HN 0.450 nan 8.360 nan 0.000 0.449 123 E N 0.023 120.142 120.200 -0.136 0.000 2.107 123 E HA -0.123 4.228 4.350 0.001 0.000 0.191 123 E C 2.350 178.776 176.600 -0.290 0.000 0.982 123 E CA 1.652 57.941 56.400 -0.185 0.000 0.809 123 E CB -0.222 29.380 29.700 -0.163 0.000 0.756 123 E HN 0.399 nan 8.360 nan 0.000 0.459 124 T N -0.433 113.884 114.554 -0.395 0.000 2.951 124 T HA -0.101 4.250 4.350 0.001 0.000 0.268 124 T C 2.170 176.727 174.700 -0.239 0.000 1.073 124 T CA 1.311 63.145 62.100 -0.445 0.000 1.134 124 T CB -0.224 68.393 68.868 -0.418 0.000 0.884 124 T HN 0.132 nan 8.240 nan 0.000 0.479 125 S N 2.008 117.644 115.700 -0.108 0.000 2.382 125 S HA -0.020 4.450 4.470 0.001 0.000 0.228 125 S C 2.056 176.603 174.600 -0.088 0.000 1.027 125 S CA 0.849 59.015 58.200 -0.058 0.000 0.991 125 S CB -0.944 62.257 63.200 0.002 0.000 0.823 125 S HN 0.536 nan 8.310 nan 0.000 0.469 126 L N 1.014 122.164 121.223 -0.122 0.000 2.056 126 L HA 0.025 4.366 4.340 0.001 0.000 0.207 126 L C 3.114 179.877 176.870 -0.179 0.000 1.078 126 L CA 1.621 56.389 54.840 -0.120 0.000 0.749 126 L CB -0.504 41.490 42.059 -0.109 0.000 0.901 126 L HN 0.352 nan 8.230 nan 0.000 0.433 127 R N -0.311 120.001 120.500 -0.313 0.000 2.091 127 R HA -0.210 4.131 4.340 0.001 0.000 0.238 127 R C 1.661 177.728 176.300 -0.388 0.000 1.136 127 R CA 1.829 57.662 56.100 -0.445 0.000 0.959 127 R CB -0.167 29.676 30.300 -0.761 0.000 0.856 127 R HN 0.267 nan 8.270 nan 0.000 0.437 128 Y N 0.157 120.363 120.300 -0.156 0.000 2.468 128 Y HA 0.329 4.879 4.550 0.001 0.000 0.268 128 Y C 0.424 176.246 175.900 -0.130 0.000 1.177 128 Y CA -0.230 57.772 58.100 -0.163 0.000 1.265 128 Y CB 0.445 38.767 38.460 -0.230 0.000 1.103 128 Y HN -0.037 nan 8.280 nan 0.000 0.522 129 S N 1.004 116.707 115.700 0.006 0.000 3.628 129 S HA -0.169 4.302 4.470 0.001 0.000 0.373 129 S C -0.066 174.543 174.600 0.016 0.000 0.968 129 S CA 0.079 58.283 58.200 0.007 0.000 1.215 129 S CB -1.778 61.434 63.200 0.019 0.000 0.912 129 S HN 0.323 nan 8.310 nan 0.000 0.495 130 L N 0.916 122.137 121.223 -0.004 0.000 2.395 130 L HA 0.449 4.790 4.340 0.001 0.000 0.269 130 L C 0.865 177.747 176.870 0.020 0.000 1.133 130 L CA -0.255 54.576 54.840 -0.016 0.000 0.812 130 L CB 1.240 43.261 42.059 -0.063 0.000 1.125 130 L HN 0.314 nan 8.230 nan 0.000 0.452 131 S N 3.188 118.908 115.700 0.034 0.000 2.464 131 S HA 0.321 4.792 4.470 0.001 0.000 0.313 131 S C -0.517 174.140 174.600 0.094 0.000 1.078 131 S CA -0.720 57.518 58.200 0.062 0.000 1.096 131 S CB -0.010 63.223 63.200 0.055 0.000 1.032 131 S HN 0.375 nan 8.310 nan 0.000 0.498 132 L N 6.660 127.953 121.223 0.117 0.000 2.319 132 L HA 0.467 4.807 4.340 0.001 0.000 0.280 132 L C -0.755 176.260 176.870 0.242 0.000 1.099 132 L CA -0.243 54.696 54.840 0.166 0.000 0.828 132 L CB 0.477 42.620 42.059 0.140 0.000 1.150 132 L HN 0.694 nan 8.230 nan 0.000 0.442 133 Y N 4.572 124.966 120.300 0.157 0.000 2.341 133 Y HA 0.502 5.052 4.550 0.001 0.000 0.337 133 Y C -0.516 175.465 175.900 0.134 0.000 1.014 133 Y CA -0.439 57.786 58.100 0.209 0.000 1.111 133 Y CB 1.052 39.738 38.460 0.378 0.000 1.194 133 Y HN 0.676 nan 8.280 nan 0.000 0.462 134 E N 3.880 123.891 120.200 -0.316 0.000 2.187 134 E HA 0.289 4.640 4.350 0.001 0.000 0.268 134 E C -0.736 175.509 176.600 -0.592 0.000 0.896 134 E CA -0.897 55.346 56.400 -0.261 0.000 0.766 134 E CB 1.609 31.267 29.700 -0.070 0.000 1.142 134 E HN 0.776 nan 8.360 nan 0.000 0.408 135 S N 1.894 117.352 115.700 -0.403 0.000 2.606 135 S HA 0.010 4.481 4.470 0.001 0.000 0.257 135 S C 0.219 174.634 174.600 -0.308 0.000 1.327 135 S CA -0.693 57.321 58.200 -0.310 0.000 0.984 135 S CB 0.774 63.814 63.200 -0.267 0.000 0.941 135 S HN 0.499 nan 8.310 nan 0.000 0.576 136 D N 0.175 120.447 120.400 -0.214 0.000 2.344 136 D HA 0.116 4.757 4.640 0.001 0.000 0.253 136 D C 1.257 177.456 176.300 -0.168 0.000 1.255 136 D CA -0.264 53.637 54.000 -0.165 0.000 0.894 136 D CB 0.416 41.151 40.800 -0.107 0.000 1.067 136 D HN 0.606 nan 8.370 nan 0.000 0.492 137 R N 2.913 123.314 120.500 -0.164 0.000 2.139 137 R HA -0.153 4.188 4.340 0.001 0.000 0.243 137 R C -0.051 176.204 176.300 -0.075 0.000 1.145 137 R CA 1.184 57.204 56.100 -0.133 0.000 0.976 137 R CB 0.274 30.525 30.300 -0.082 0.000 0.866 137 R HN 0.480 nan 8.270 nan 0.000 0.449 138 D N 0.042 120.404 120.400 -0.063 0.000 2.368 138 D HA 0.040 4.681 4.640 0.001 0.000 0.218 138 D C -0.230 176.047 176.300 -0.037 0.000 1.112 138 D CA 0.147 54.123 54.000 -0.040 0.000 0.834 138 D CB 0.430 41.210 40.800 -0.034 0.000 0.953 138 D HN 0.100 nan 8.370 nan 0.000 0.505 139 K N 0.750 121.122 120.400 -0.048 0.000 2.185 139 K HA 0.245 4.566 4.320 0.001 0.000 0.269 139 K C -0.763 175.820 176.600 -0.028 0.000 0.987 139 K CA -0.525 55.739 56.287 -0.039 0.000 0.865 139 K CB 1.612 34.083 32.500 -0.047 0.000 1.090 139 K HN -0.108 nan 8.250 nan 0.000 0.450 140 C N 6.323 125.612 119.300 -0.018 0.000 2.383 140 C HA 0.245 4.706 4.460 0.001 0.000 0.350 140 C C -0.734 174.248 174.990 -0.013 0.000 1.173 140 C CA 0.021 59.034 59.018 -0.009 0.000 1.645 140 C CB -1.721 26.014 27.740 -0.009 0.000 2.221 140 C HN 0.930 nan 8.230 nan 0.000 0.528 141 E N 3.199 123.393 120.200 -0.009 0.000 2.390 141 E HA 0.479 4.830 4.350 0.001 0.000 0.280 141 E C -0.652 175.941 176.600 -0.011 0.000 0.992 141 E CA -0.655 55.731 56.400 -0.022 0.000 0.790 141 E CB 0.983 30.661 29.700 -0.037 0.000 1.248 141 E HN 0.483 nan 8.360 nan 0.000 0.447 142 T N -1.029 113.503 114.554 -0.037 0.000 2.788 142 T HA 0.136 4.487 4.350 0.001 0.000 0.287 142 T C 1.246 175.917 174.700 -0.048 0.000 1.007 142 T CA -0.422 61.655 62.100 -0.039 0.000 1.005 142 T CB 0.903 69.714 68.868 -0.095 0.000 1.012 142 T HN 0.704 nan 8.240 nan 0.000 0.530 143 M N 0.930 120.532 119.600 0.003 0.000 2.108 143 M HA -0.065 4.415 4.480 0.001 0.000 0.261 143 M C 2.441 178.624 176.300 -0.194 0.000 1.066 143 M CA 2.148 57.484 55.300 0.060 0.000 1.107 143 M CB -0.840 31.954 32.600 0.323 0.000 1.356 143 M HN 0.929 nan 8.290 nan 0.000 0.406 144 A N 0.077 122.465 122.820 -0.720 0.000 1.908 144 A HA -0.224 4.097 4.320 0.001 0.000 0.218 144 A C 1.818 179.162 177.584 -0.399 0.000 1.181 144 A CA 2.077 53.397 52.037 -1.196 0.000 0.627 144 A CB -0.843 17.296 19.000 -1.436 0.000 0.818 144 A HN 0.668 nan 8.150 nan 0.000 0.445 145 E N -0.389 119.660 120.200 -0.251 0.000 2.077 145 E HA -0.100 4.251 4.350 0.001 0.000 0.193 145 E C 2.311 178.879 176.600 -0.053 0.000 0.989 145 E CA 0.907 57.240 56.400 -0.113 0.000 0.800 145 E CB -0.284 29.362 29.700 -0.089 0.000 0.746 145 E HN 0.630 nan 8.360 nan 0.000 0.452 146 A N 0.605 123.378 122.820 -0.077 0.000 1.902 146 A HA -0.167 4.154 4.320 0.001 0.000 0.217 146 A C 1.841 179.382 177.584 -0.072 0.000 1.181 146 A CA 1.123 53.102 52.037 -0.097 0.000 0.623 146 A CB -0.667 18.210 19.000 -0.205 0.000 0.818 146 A HN 0.181 nan 8.150 nan 0.000 0.443 147 F N -0.135 119.831 119.950 0.027 0.000 2.293 147 F HA -0.058 4.470 4.527 0.001 0.000 0.300 147 F C 2.302 178.213 175.800 0.184 0.000 1.086 147 F CA 1.487 59.577 58.000 0.150 0.000 1.375 147 F CB -0.219 38.945 39.000 0.275 0.000 1.045 147 F HN 0.299 nan 8.300 nan 0.000 0.516 148 E N 0.157 120.501 120.200 0.241 0.000 2.085 148 E HA -0.166 4.184 4.350 0.001 0.000 0.194 148 E C 2.094 178.765 176.600 0.118 0.000 0.994 148 E CA 2.135 58.632 56.400 0.162 0.000 0.801 148 E CB -0.626 29.116 29.700 0.070 0.000 0.743 148 E HN 0.214 nan 8.360 nan 0.000 0.453 149 T N 0.253 114.866 114.554 0.099 0.000 2.777 149 T HA -0.110 4.240 4.350 0.001 0.000 0.266 149 T C 1.463 176.208 174.700 0.076 0.000 1.040 149 T CA 1.182 63.331 62.100 0.081 0.000 1.141 149 T CB -0.559 68.366 68.868 0.095 0.000 0.868 149 T HN 0.296 nan 8.240 nan 0.000 0.444 150 F N 1.826 121.728 119.950 -0.079 0.000 2.126 150 F HA -0.038 4.490 4.527 0.001 0.000 0.299 150 F C 1.747 177.485 175.800 -0.104 0.000 1.096 150 F CA 1.208 59.026 58.000 -0.304 0.000 1.255 150 F CB -0.457 38.282 39.000 -0.434 0.000 0.997 150 F HN 0.062 nan 8.300 nan 0.000 0.479 151 L N -0.207 120.959 121.223 -0.095 0.000 2.313 151 L HA -0.124 4.217 4.340 0.001 0.000 0.214 151 L C 2.343 179.128 176.870 -0.141 0.000 1.119 151 L CA 0.785 55.531 54.840 -0.156 0.000 0.809 151 L CB -0.694 41.411 42.059 0.076 0.000 0.933 151 L HN 0.207 nan 8.230 nan 0.000 0.449 152 Q N -0.600 119.139 119.800 -0.100 0.000 2.119 152 Q HA -0.140 4.201 4.340 0.001 0.000 0.201 152 Q C 2.333 178.214 176.000 -0.198 0.000 0.972 152 Q CA 1.203 56.944 55.803 -0.104 0.000 0.847 152 Q CB -0.038 28.668 28.738 -0.054 0.000 0.903 152 Q HN 0.349 nan 8.270 nan 0.000 0.433 153 V N -0.335 119.394 119.914 -0.309 0.000 2.379 153 V HA -0.133 3.988 4.120 0.001 0.000 0.245 153 V C 0.479 176.085 176.094 -0.813 0.000 1.044 153 V CA 1.288 63.267 62.300 -0.536 0.000 1.036 153 V CB -0.079 31.409 31.823 -0.559 0.000 0.664 153 V HN 0.209 nan 8.190 nan 0.000 0.453 154 F N 0.853 120.532 119.950 -0.452 0.000 2.449 154 F HA 0.398 4.925 4.527 0.001 0.000 0.329 154 F C -1.600 174.012 175.800 -0.314 0.000 1.245 154 F CA -2.271 55.481 58.000 -0.414 0.000 1.193 154 F CB 0.761 39.375 39.000 -0.644 0.000 1.425 154 F HN 0.080 nan 8.300 nan 0.000 0.544 155 P HA -0.172 nan 4.420 nan 0.000 0.230 155 P C 1.121 178.433 177.300 0.019 0.000 1.158 155 P CA 1.080 64.162 63.100 -0.031 0.000 0.769 155 P CB 0.204 31.886 31.700 -0.029 0.000 0.807 156 E N -0.069 120.154 120.200 0.040 0.000 2.347 156 E HA -0.049 4.302 4.350 0.001 0.000 0.196 156 E C -0.020 176.622 176.600 0.070 0.000 1.008 156 E CA 0.563 57.002 56.400 0.065 0.000 0.852 156 E CB -1.379 28.367 29.700 0.076 0.000 0.783 156 E HN 0.085 nan 8.360 nan 0.000 0.505 157 T N 2.017 116.593 114.554 0.036 0.000 2.853 157 T HA 0.138 4.489 4.350 0.001 0.000 0.298 157 T C 0.598 175.331 174.700 0.055 0.000 0.978 157 T CA 0.085 62.199 62.100 0.024 0.000 1.152 157 T CB 1.090 69.945 68.868 -0.022 0.000 0.914 157 T HN 0.151 nan 8.240 nan 0.000 0.539 158 K N 1.101 121.529 120.400 0.046 0.000 2.425 158 K HA 0.477 4.798 4.320 0.001 0.000 0.201 158 K C 0.429 176.981 176.600 -0.080 0.000 1.128 158 K CA -0.118 56.212 56.287 0.071 0.000 1.000 158 K CB 0.958 33.572 32.500 0.189 0.000 0.961 158 K HN 0.617 nan 8.250 nan 0.000 0.555 159 A N 1.321 124.011 122.820 -0.218 0.000 2.547 159 A HA 0.669 4.990 4.320 0.001 0.000 0.297 159 A C -1.490 175.966 177.584 -0.212 0.000 1.056 159 A CA -0.674 51.171 52.037 -0.321 0.000 0.688 159 A CB 1.190 19.661 19.000 -0.881 0.000 1.282 159 A HN 0.091 nan 8.150 nan 0.000 0.400 160 I N 1.957 122.424 120.570 -0.172 0.000 2.533 160 I HA 0.366 4.537 4.170 0.001 0.000 0.290 160 I C -0.581 175.401 176.117 -0.224 0.000 1.056 160 I CA -1.085 60.075 61.300 -0.233 0.000 1.057 160 I CB 2.124 39.871 38.000 -0.422 0.000 1.240 160 I HN 0.367 nan 8.210 nan 0.000 0.423 161 V N 6.948 126.665 119.914 -0.329 0.000 2.583 161 V HA 0.381 4.502 4.120 0.001 0.000 0.287 161 V C 0.096 175.855 176.094 -0.557 0.000 1.051 161 V CA -0.023 61.998 62.300 -0.465 0.000 1.010 161 V CB 1.175 32.565 31.823 -0.722 0.000 0.988 161 V HN 0.443 nan 8.190 nan 0.000 0.478 162 I N 2.789 123.117 120.570 -0.404 0.000 2.533 162 I HA 0.448 4.619 4.170 0.001 0.000 0.290 162 I C 0.941 176.900 176.117 -0.264 0.000 1.056 162 I CA -0.513 60.604 61.300 -0.305 0.000 1.057 162 I CB 2.083 39.961 38.000 -0.204 0.000 1.240 162 I HN 0.669 nan 8.210 nan 0.000 0.423 163 G N 6.132 114.806 108.800 -0.210 0.000 3.424 163 G HA2 0.235 4.196 3.960 0.001 0.000 0.263 163 G HA3 0.235 4.196 3.960 0.001 0.000 0.263 163 G C 0.162 174.977 174.900 -0.142 0.000 1.310 163 G CA -0.009 44.988 45.100 -0.171 0.000 1.089 163 G HN 0.530 nan 8.290 nan 0.000 0.534 164 I N 0.023 120.513 120.570 -0.133 0.000 2.638 164 I HA 0.463 4.633 4.170 0.001 0.000 0.286 164 I C 0.103 176.137 176.117 -0.139 0.000 1.088 164 I CA -0.775 60.462 61.300 -0.105 0.000 1.397 164 I CB 0.694 38.641 38.000 -0.087 0.000 1.414 164 I HN 0.075 nan 8.210 nan 0.000 0.566 165 R N 4.539 124.976 120.500 -0.105 0.000 2.803 165 R HA 0.345 4.685 4.340 0.001 0.000 0.276 165 R C 0.620 176.883 176.300 -0.062 0.000 0.978 165 R CA -0.818 55.218 56.100 -0.108 0.000 0.939 165 R CB 1.107 31.374 30.300 -0.055 0.000 1.179 165 R HN 0.613 nan 8.270 nan 0.000 0.472 166 H N 0.474 119.543 119.070 -0.002 0.000 2.457 166 H HA -0.108 4.448 4.556 0.001 0.000 0.297 166 H C 1.561 176.871 175.328 -0.029 0.000 1.092 166 H CA 2.226 58.266 56.048 -0.013 0.000 1.309 166 H CB 0.093 29.851 29.762 -0.006 0.000 1.382 166 H HN 0.671 nan 8.280 nan 0.000 0.535 167 T N -1.568 113.044 114.554 0.097 0.000 3.085 167 T HA -0.042 4.309 4.350 0.001 0.000 0.263 167 T C 0.603 175.305 174.700 0.003 0.000 1.127 167 T CA 0.005 62.126 62.100 0.035 0.000 1.103 167 T CB 0.095 68.980 68.868 0.028 0.000 0.921 167 T HN 0.026 nan 8.240 nan 0.000 0.510 168 D N 2.902 123.304 120.400 0.004 0.000 2.357 168 D HA 0.285 4.926 4.640 0.001 0.000 0.242 168 D C -2.473 173.800 176.300 -0.045 0.000 1.153 168 D CA -1.915 52.080 54.000 -0.009 0.000 0.918 168 D CB 0.450 41.255 40.800 0.007 0.000 1.181 168 D HN 0.118 nan 8.370 nan 0.000 0.435 169 P HA -0.027 nan 4.420 nan 0.000 0.264 169 P C -0.123 177.073 177.300 -0.172 0.000 1.183 169 P CA 0.129 63.048 63.100 -0.302 0.000 0.763 169 P CB 0.020 31.561 31.700 -0.265 0.000 0.807 170 F N 0.683 120.656 119.950 0.039 0.000 3.069 170 F HA -0.207 4.321 4.527 0.001 0.000 0.285 170 F C 1.581 177.407 175.800 0.043 0.000 0.827 170 F CA 1.090 59.118 58.000 0.046 0.000 1.108 170 F CB -2.543 36.482 39.000 0.042 0.000 1.252 170 F HN 0.484 nan 8.300 nan 0.000 0.483 171 G N -0.418 108.448 108.800 0.110 0.000 2.777 171 G HA2 -0.062 3.899 3.960 0.001 0.000 0.211 171 G HA3 -0.062 3.899 3.960 0.001 0.000 0.211 171 G C 1.260 176.271 174.900 0.184 0.000 1.149 171 G CA 0.549 45.721 45.100 0.121 0.000 0.785 171 G HN 0.550 nan 8.290 nan 0.000 0.536 172 E N 0.237 120.462 120.200 0.043 0.000 2.118 172 E HA -0.189 4.162 4.350 0.001 0.000 0.195 172 E C 1.379 177.852 176.600 -0.211 0.000 0.992 172 E CA 0.847 57.150 56.400 -0.160 0.000 0.804 172 E CB -0.079 29.387 29.700 -0.390 0.000 0.741 172 E HN 0.509 nan 8.360 nan 0.000 0.458 173 H N -0.512 118.624 119.070 0.111 0.000 2.549 173 H HA 0.206 4.762 4.556 0.001 0.000 0.279 173 H C 0.310 175.703 175.328 0.108 0.000 1.018 173 H CA -0.097 55.999 56.048 0.079 0.000 1.175 173 H CB 0.245 30.038 29.762 0.051 0.000 1.485 173 H HN 0.143 nan 8.280 nan 0.000 0.543 174 L N 1.383 122.747 121.223 0.236 0.000 2.464 174 L HA 0.149 4.490 4.340 0.001 0.000 0.264 174 L C 0.473 177.444 176.870 0.169 0.000 1.199 174 L CA 0.386 55.311 54.840 0.141 0.000 0.818 174 L CB 0.634 42.721 42.059 0.045 0.000 1.102 174 L HN -0.033 nan 8.230 nan 0.000 0.473 175 K N 1.674 122.122 120.400 0.079 0.000 2.385 175 K HA 0.340 4.661 4.320 0.001 0.000 0.248 175 K C -2.001 174.626 176.600 0.045 0.000 0.955 175 K CA -1.694 54.644 56.287 0.086 0.000 0.816 175 K CB 1.896 34.445 32.500 0.082 0.000 1.250 175 K HN 0.130 nan 8.250 nan 0.000 0.434 176 P HA -0.049 nan 4.420 nan 0.000 0.218 176 P C -0.264 177.067 177.300 0.051 0.000 1.149 176 P CA 1.173 64.299 63.100 0.042 0.000 0.817 176 P CB 0.293 32.028 31.700 0.058 0.000 0.785 177 I N -0.323 120.302 120.570 0.092 0.000 2.497 177 I HA 0.290 4.461 4.170 0.001 0.000 0.284 177 I C -0.504 175.748 176.117 0.224 0.000 1.060 177 I CA -0.646 60.750 61.300 0.160 0.000 1.071 177 I CB 1.725 39.843 38.000 0.196 0.000 1.216 177 I HN -0.074 nan 8.210 nan 0.000 0.442 178 Q N 4.889 124.823 119.800 0.223 0.000 2.472 178 Q HA 0.521 4.862 4.340 0.001 0.000 0.281 178 Q C -1.664 174.263 176.000 -0.122 0.000 0.997 178 Q CA -1.284 54.591 55.803 0.120 0.000 0.828 178 Q CB 2.212 30.957 28.738 0.012 0.000 1.443 178 Q HN 0.342 nan 8.270 nan 0.000 0.390 179 K N 1.245 121.412 120.400 -0.388 0.000 2.336 179 K HA 0.162 4.483 4.320 0.001 0.000 0.262 179 K C 0.184 176.506 176.600 -0.463 0.000 0.992 179 K CA 0.557 56.487 56.287 -0.596 0.000 0.927 179 K CB 0.456 32.619 32.500 -0.562 0.000 0.956 179 K HN 0.773 nan 8.250 nan 0.000 0.495 180 T N -0.700 113.498 114.554 -0.594 0.000 2.734 180 T HA 0.015 4.365 4.350 0.001 0.000 0.314 180 T C 0.274 174.743 174.700 -0.384 0.000 1.057 180 T CA -0.817 60.905 62.100 -0.631 0.000 1.047 180 T CB 0.455 68.828 68.868 -0.825 0.000 0.991 180 T HN 0.331 nan 8.240 nan 0.000 0.540 181 D N 0.036 120.227 120.400 -0.347 0.000 2.371 181 D HA 0.363 5.004 4.640 0.001 0.000 0.242 181 D C 1.478 177.755 176.300 -0.038 0.000 1.218 181 D CA 0.018 53.923 54.000 -0.158 0.000 0.945 181 D CB 0.600 41.328 40.800 -0.120 0.000 1.137 181 D HN 0.707 nan 8.370 nan 0.000 0.464 182 A N 1.565 124.374 122.820 -0.019 0.000 2.024 182 A HA -0.212 4.109 4.320 0.001 0.000 0.220 182 A C 1.353 178.964 177.584 0.045 0.000 1.164 182 A CA 1.404 53.442 52.037 0.002 0.000 0.643 182 A CB -0.487 18.508 19.000 -0.009 0.000 0.806 182 A HN 0.618 nan 8.150 nan 0.000 0.451 183 N N -2.214 116.543 118.700 0.094 0.000 2.314 183 N HA 0.046 4.787 4.740 0.001 0.000 0.200 183 N C -0.363 175.197 175.510 0.083 0.000 1.135 183 N CA -0.258 52.839 53.050 0.079 0.000 0.835 183 N CB -0.257 38.262 38.487 0.055 0.000 0.989 183 N HN 0.533 nan 8.380 nan 0.000 0.478 184 W N 1.682 122.934 121.300 -0.079 0.000 2.576 184 W HA 0.533 5.193 4.660 0.001 0.000 0.360 184 W C -1.879 174.605 176.519 -0.057 0.000 1.109 184 W CA -1.766 55.533 57.345 -0.077 0.000 1.237 184 W CB 0.487 29.830 29.460 -0.195 0.000 1.369 184 W HN -0.170 nan 8.180 nan 0.000 0.609 185 P HA -0.067 nan 4.420 nan 0.000 0.268 185 P C -0.525 176.868 177.300 0.155 0.000 1.208 185 P CA 0.109 63.347 63.100 0.229 0.000 0.777 185 P CB 0.697 32.627 31.700 0.384 0.000 0.875 186 D N 1.916 122.393 120.400 0.129 0.000 2.339 186 D HA 0.366 5.006 4.640 0.001 0.000 0.241 186 D C -0.753 175.628 176.300 0.135 0.000 1.183 186 D CA -0.044 53.966 54.000 0.016 0.000 0.859 186 D CB -0.665 40.156 40.800 0.035 0.000 1.067 186 D HN 0.257 nan 8.370 nan 0.000 0.484 187 F N 1.329 121.254 119.950 -0.041 0.000 2.779 187 F HA 0.464 4.992 4.527 0.002 0.000 0.316 187 F C -1.677 174.012 175.800 -0.186 0.000 1.164 187 F CA -1.470 56.496 58.000 -0.057 0.000 0.924 187 F CB 0.687 39.679 39.000 -0.013 0.000 1.348 187 F HN -0.021 nan 8.300 nan 0.000 0.467 188 Y N 1.750 122.074 120.300 0.040 0.000 2.316 188 Y HA 0.509 5.060 4.550 0.002 0.000 0.331 188 Y C 0.437 176.287 175.900 -0.083 0.000 1.083 188 Y CA -0.259 57.753 58.100 -0.147 0.000 1.206 188 Y CB 1.036 39.258 38.460 -0.397 0.000 1.195 188 Y HN 0.360 nan 8.280 nan 0.000 0.497 189 R N 4.609 125.088 120.500 -0.035 0.000 2.298 189 R HA 0.387 4.727 4.340 0.001 0.000 0.310 189 R C -1.213 175.059 176.300 -0.046 0.000 1.068 189 R CA -0.371 55.691 56.100 -0.064 0.000 0.957 189 R CB 0.475 30.658 30.300 -0.196 0.000 1.003 189 R HN 0.578 nan 8.270 nan 0.000 0.454 190 L N 3.873 125.041 121.223 -0.090 0.000 2.294 190 L HA 0.308 4.648 4.340 0.001 0.000 0.283 190 L C -0.079 176.730 176.870 -0.102 0.000 1.015 190 L CA -0.272 54.522 54.840 -0.077 0.000 0.831 190 L CB 1.442 43.450 42.059 -0.085 0.000 1.217 190 L HN 0.526 nan 8.230 nan 0.000 0.420 191 Q N 4.676 124.434 119.800 -0.071 0.000 2.965 191 Q HA 0.246 4.587 4.340 0.001 0.000 0.288 191 Q C -2.005 173.962 176.000 -0.057 0.000 0.974 191 Q CA -1.480 54.264 55.803 -0.098 0.000 0.849 191 Q CB 1.657 30.329 28.738 -0.109 0.000 1.280 191 Q HN 0.376 nan 8.270 nan 0.000 0.441 192 P HA 0.018 nan 4.420 nan 0.000 0.257 192 P C 0.251 177.574 177.300 0.039 0.000 1.281 192 P CA 0.151 63.272 63.100 0.036 0.000 0.826 192 P CB 0.367 32.088 31.700 0.034 0.000 1.237 193 L N -1.220 119.928 121.223 -0.124 0.000 2.808 193 L HA 0.283 4.623 4.340 0.001 0.000 0.246 193 L C 1.669 178.397 176.870 -0.236 0.000 1.153 193 L CA 0.323 54.977 54.840 -0.310 0.000 0.956 193 L CB -0.529 41.267 42.059 -0.437 0.000 1.270 193 L HN -0.201 nan 8.230 nan 0.000 0.528 194 L N -0.138 120.994 121.223 -0.151 0.000 2.127 194 L HA -0.205 4.135 4.340 0.001 0.000 0.211 194 L C 2.226 179.013 176.870 -0.139 0.000 1.089 194 L CA 1.339 56.005 54.840 -0.290 0.000 0.757 194 L CB -0.625 41.108 42.059 -0.543 0.000 0.899 194 L HN 0.549 nan 8.230 nan 0.000 0.434 195 H N -3.428 115.707 119.070 0.108 0.000 2.539 195 H HA -0.023 4.534 4.556 0.001 0.000 0.267 195 H C -0.088 175.317 175.328 0.128 0.000 0.982 195 H CA -0.552 55.591 56.048 0.157 0.000 1.146 195 H CB -0.573 29.247 29.762 0.096 0.000 1.382 195 H HN 0.168 nan 8.280 nan 0.000 0.577 196 W N 2.842 123.893 121.300 -0.415 0.000 2.272 196 W HA 0.263 4.924 4.660 0.001 0.000 0.318 196 W C -0.012 176.425 176.519 -0.136 0.000 1.255 196 W CA -0.188 56.996 57.345 -0.268 0.000 1.200 196 W CB 0.458 29.725 29.460 -0.322 0.000 1.170 196 W HN 0.111 nan 8.180 nan 0.000 0.549 197 N N 1.369 120.116 118.700 0.079 0.000 2.483 197 N HA 0.301 5.041 4.740 0.001 0.000 0.285 197 N C 0.802 176.339 175.510 0.045 0.000 1.210 197 N CA -0.858 52.226 53.050 0.055 0.000 0.931 197 N CB 1.014 39.524 38.487 0.039 0.000 1.220 197 N HN 0.343 nan 8.380 nan 0.000 0.542 198 L N 1.363 122.590 121.223 0.006 0.000 2.042 198 L HA -0.051 4.290 4.340 0.001 0.000 0.210 198 L C 1.911 178.762 176.870 -0.032 0.000 1.076 198 L CA 1.754 56.531 54.840 -0.104 0.000 0.749 198 L CB -0.968 41.077 42.059 -0.024 0.000 0.893 198 L HN 0.750 nan 8.230 nan 0.000 0.432 199 A N -0.437 122.501 122.820 0.196 0.000 1.940 199 A HA -0.263 4.058 4.320 0.001 0.000 0.219 199 A C 2.026 179.803 177.584 0.321 0.000 1.176 199 A CA 2.137 54.433 52.037 0.431 0.000 0.631 199 A CB -1.006 18.219 19.000 0.375 0.000 0.814 199 A HN 0.703 nan 8.150 nan 0.000 0.446 200 N N 0.048 118.849 118.700 0.168 0.000 2.142 200 N HA -0.073 4.667 4.740 0.001 0.000 0.186 200 N C 1.513 177.201 175.510 0.297 0.000 1.023 200 N CA 1.350 54.477 53.050 0.128 0.000 0.852 200 N CB -0.202 38.189 38.487 -0.161 0.000 0.998 200 N HN 0.337 nan 8.380 nan 0.000 0.424 201 I N 0.374 121.085 120.570 0.234 0.000 2.127 201 I HA -0.261 3.910 4.170 0.001 0.000 0.241 201 I C 1.806 177.914 176.117 -0.014 0.000 1.075 201 I CA 1.496 62.837 61.300 0.068 0.000 1.334 201 I CB -1.185 36.640 38.000 -0.292 0.000 1.040 201 I HN 0.351 nan 8.210 nan 0.000 0.405 202 W N 0.695 121.922 121.300 -0.121 0.000 2.358 202 W HA -0.209 4.452 4.660 0.001 0.000 0.303 202 W C 3.085 179.253 176.519 -0.584 0.000 1.208 202 W CA 0.935 58.017 57.345 -0.437 0.000 1.274 202 W CB -0.573 28.441 29.460 -0.743 0.000 1.138 202 W HN 0.059 nan 8.180 nan 0.000 0.515 203 S N 0.200 115.772 115.700 -0.213 0.000 2.356 203 S HA -0.256 4.215 4.470 0.001 0.000 0.223 203 S C 1.735 176.487 174.600 0.254 0.000 1.032 203 S CA 1.556 59.796 58.200 0.067 0.000 1.005 203 S CB -0.657 62.803 63.200 0.433 0.000 0.867 203 S HN 0.240 nan 8.310 nan 0.000 0.449 204 F N 1.474 121.458 119.950 0.056 0.000 2.113 204 F HA 0.080 4.608 4.527 0.001 0.000 0.297 204 F C 1.878 177.709 175.800 0.051 0.000 1.103 204 F CA 1.180 59.139 58.000 -0.068 0.000 1.248 204 F CB -0.619 38.322 39.000 -0.097 0.000 0.999 204 F HN 0.274 nan 8.300 nan 0.000 0.475 205 L N 0.288 121.530 121.223 0.032 0.000 2.046 205 L HA -0.172 4.168 4.340 0.001 0.000 0.208 205 L C 2.116 178.913 176.870 -0.123 0.000 1.077 205 L CA 1.772 56.579 54.840 -0.056 0.000 0.747 205 L CB -0.916 41.165 42.059 0.038 0.000 0.896 205 L HN 0.215 nan 8.230 nan 0.000 0.432 206 L N -2.235 118.908 121.223 -0.132 0.000 2.056 206 L HA -0.242 4.099 4.340 0.001 0.000 0.207 206 L C 2.455 179.266 176.870 -0.099 0.000 1.078 206 L CA 1.335 56.050 54.840 -0.210 0.000 0.749 206 L CB -0.771 41.106 42.059 -0.304 0.000 0.901 206 L HN 0.312 nan 8.230 nan 0.000 0.433 207 Y N 0.889 121.139 120.300 -0.082 0.000 2.274 207 Y HA -0.280 4.270 4.550 0.001 0.000 0.290 207 Y C 2.866 178.698 175.900 -0.114 0.000 1.145 207 Y CA 1.361 59.459 58.100 -0.004 0.000 1.203 207 Y CB -0.202 38.410 38.460 0.253 0.000 0.984 207 Y HN 0.267 nan 8.280 nan 0.000 0.533 208 S N -0.041 115.497 115.700 -0.271 0.000 2.419 208 S HA -0.216 4.255 4.470 0.001 0.000 0.233 208 S C 1.372 175.838 174.600 -0.223 0.000 1.016 208 S CA 1.082 59.085 58.200 -0.328 0.000 0.974 208 S CB -0.616 62.365 63.200 -0.364 0.000 0.786 208 S HN 0.697 nan 8.310 nan 0.000 0.492 209 N N 0.845 119.421 118.700 -0.206 0.000 2.741 209 N HA -0.139 4.601 4.740 0.001 0.000 0.251 209 N C -0.981 174.574 175.510 0.076 0.000 1.112 209 N CA 1.033 53.991 53.050 -0.153 0.000 0.750 209 N CB -1.464 36.801 38.487 -0.370 0.000 1.119 209 N HN 0.624 nan 8.380 nan 0.000 0.561 210 E N 0.401 120.656 120.200 0.092 0.000 2.319 210 E HA 0.344 4.695 4.350 0.001 0.000 0.268 210 E C -2.048 174.655 176.600 0.172 0.000 1.050 210 E CA -1.372 55.137 56.400 0.181 0.000 0.878 210 E CB 0.323 30.147 29.700 0.207 0.000 1.066 210 E HN 0.257 nan 8.360 nan 0.000 0.406 211 P HA 0.199 nan 4.420 nan 0.000 0.271 211 P C -0.266 177.295 177.300 0.434 0.000 1.216 211 P CA 0.262 63.521 63.100 0.264 0.000 0.771 211 P CB 0.598 32.441 31.700 0.238 0.000 0.864 212 I N 1.918 122.681 120.570 0.322 0.000 2.493 212 I HA 0.203 4.374 4.170 0.001 0.000 0.298 212 I C 0.837 176.889 176.117 -0.108 0.000 0.998 212 I CA -1.110 60.314 61.300 0.206 0.000 1.137 212 I CB 1.894 40.018 38.000 0.208 0.000 1.310 212 I HN 0.399 nan 8.210 nan 0.000 0.445 213 C N 5.612 124.470 119.300 -0.736 0.000 2.523 213 C HA -0.024 4.437 4.460 0.001 0.000 0.406 213 C C 1.824 176.663 174.990 -0.252 0.000 1.449 213 C CA -0.066 58.379 59.018 -0.956 0.000 1.588 213 C CB -0.400 26.756 27.740 -0.972 0.000 2.514 213 C HN 0.779 nan 8.230 nan 0.000 0.606 214 E N 3.246 123.364 120.200 -0.137 0.000 2.418 214 E HA -0.079 4.271 4.350 0.001 0.000 0.197 214 E C 1.912 178.557 176.600 0.076 0.000 1.026 214 E CA 0.746 57.196 56.400 0.084 0.000 0.862 214 E CB -0.040 29.753 29.700 0.154 0.000 0.799 214 E HN 0.835 nan 8.360 nan 0.000 0.518 215 L N -0.207 120.861 121.223 -0.259 0.000 2.079 215 L HA -0.232 4.109 4.340 0.001 0.000 0.210 215 L C 2.169 179.025 176.870 -0.024 0.000 1.081 215 L CA 1.256 55.867 54.840 -0.382 0.000 0.752 215 L CB -0.652 40.752 42.059 -1.092 0.000 0.896 215 L HN 0.155 nan 8.230 nan 0.000 0.433 216 Y N -0.363 120.019 120.300 0.136 0.000 2.274 216 Y HA -0.236 4.315 4.550 0.001 0.000 0.290 216 Y C 2.753 178.664 175.900 0.018 0.000 1.145 216 Y CA 1.107 59.339 58.100 0.219 0.000 1.203 216 Y CB -0.565 38.150 38.460 0.425 0.000 0.984 216 Y HN 0.078 nan 8.280 nan 0.000 0.533 217 R N -0.148 120.493 120.500 0.235 0.000 2.152 217 R HA -0.159 4.182 4.340 0.001 0.000 0.232 217 R C 0.970 177.136 176.300 -0.223 0.000 1.117 217 R CA 1.489 57.559 56.100 -0.050 0.000 0.981 217 R CB -0.971 29.411 30.300 0.136 0.000 0.870 217 R HN 0.428 nan 8.270 nan 0.000 0.451 218 Y N -1.445 118.863 120.300 0.012 0.000 2.461 218 Y HA 0.282 4.833 4.550 0.001 0.000 0.277 218 Y C 1.350 177.214 175.900 -0.059 0.000 1.182 218 Y CA 0.428 58.539 58.100 0.019 0.000 1.276 218 Y CB 0.912 39.423 38.460 0.085 0.000 1.087 218 Y HN 0.315 nan 8.280 nan 0.000 0.519 219 G N -0.976 107.829 108.800 0.010 0.000 2.192 219 G HA2 -0.243 3.718 3.960 0.001 0.000 0.193 219 G HA3 -0.243 3.718 3.960 0.001 0.000 0.193 219 G C -0.012 174.794 174.900 -0.157 0.000 0.999 219 G CA -0.742 44.290 45.100 -0.113 0.000 0.659 219 G HN 0.152 nan 8.290 nan 0.000 0.503 220 F N 1.455 121.381 119.950 -0.041 0.000 2.459 220 F HA 0.463 4.991 4.527 0.001 0.000 0.346 220 F C 1.868 177.860 175.800 0.321 0.000 1.128 220 F CA 1.216 59.235 58.000 0.032 0.000 1.268 220 F CB 1.429 40.345 39.000 -0.140 0.000 1.161 220 F HN 0.093 nan 8.300 nan 0.000 0.583 221 T N -2.993 111.868 114.554 0.512 0.000 3.004 221 T HA 0.241 4.592 4.350 0.001 0.000 0.266 221 T C 0.099 175.102 174.700 0.505 0.000 0.986 221 T CA -0.014 62.444 62.100 0.595 0.000 0.902 221 T CB 0.240 69.373 68.868 0.442 0.000 1.118 221 T HN 0.466 nan 8.240 nan 0.000 0.522 222 S N 0.755 116.728 115.700 0.454 0.000 2.592 222 S HA 0.559 5.029 4.470 0.001 0.000 0.275 222 S C -1.669 173.095 174.600 0.274 0.000 1.169 222 S CA -0.849 57.545 58.200 0.323 0.000 0.958 222 S CB 0.774 64.106 63.200 0.221 0.000 1.095 222 S HN 0.381 nan 8.310 nan 0.000 0.471 223 L N 5.184 126.525 121.223 0.196 0.000 2.321 223 L HA 0.539 4.880 4.340 0.001 0.000 0.272 223 L C 1.213 178.196 176.870 0.187 0.000 1.050 223 L CA -0.596 54.306 54.840 0.102 0.000 0.893 223 L CB 0.528 42.538 42.059 -0.082 0.000 1.272 223 L HN 0.799 nan 8.230 nan 0.000 0.435 224 G N 2.343 111.284 108.800 0.236 0.000 2.582 224 G HA2 0.125 4.086 3.960 0.001 0.000 0.232 224 G HA3 0.125 4.086 3.960 0.001 0.000 0.232 224 G C 0.002 175.008 174.900 0.177 0.000 1.458 224 G CA -0.552 44.656 45.100 0.180 0.000 1.062 224 G HN 0.660 nan 8.290 nan 0.000 0.566 225 N N -1.923 116.806 118.700 0.047 0.000 2.381 225 N HA 0.134 4.875 4.740 0.001 0.000 0.254 225 N C 0.932 176.245 175.510 -0.327 0.000 1.264 225 N CA -0.135 52.854 53.050 -0.102 0.000 0.942 225 N CB 1.481 39.907 38.487 -0.100 0.000 1.190 225 N HN 0.235 nan 8.380 nan 0.000 0.495 226 V N -0.654 118.880 119.914 -0.634 0.000 2.626 226 V HA -0.145 3.976 4.120 0.001 0.000 0.252 226 V C 2.052 177.896 176.094 -0.417 0.000 1.067 226 V CA 1.795 63.489 62.300 -1.011 0.000 1.081 226 V CB -0.888 30.443 31.823 -0.820 0.000 0.686 226 V HN 0.811 nan 8.190 nan 0.000 0.468 227 E N 0.538 120.608 120.200 -0.217 0.000 2.086 227 E HA -0.180 4.170 4.350 0.001 0.000 0.190 227 E C 2.141 178.726 176.600 -0.026 0.000 0.975 227 E CA 1.543 57.887 56.400 -0.094 0.000 0.813 227 E CB -0.001 29.658 29.700 -0.068 0.000 0.768 227 E HN 0.941 nan 8.360 nan 0.000 0.457 228 E N -0.371 119.824 120.200 -0.009 0.000 2.318 228 E HA 0.023 4.374 4.350 0.001 0.000 0.193 228 E C 0.081 176.746 176.600 0.109 0.000 0.998 228 E CA 0.334 56.760 56.400 0.044 0.000 0.859 228 E CB 0.042 29.766 29.700 0.041 0.000 0.812 228 E HN -0.127 nan 8.360 nan 0.000 0.492 229 T N 1.940 116.606 114.554 0.187 0.000 2.799 229 T HA 0.511 4.862 4.350 0.001 0.000 0.286 229 T C -0.331 174.628 174.700 0.431 0.000 0.973 229 T CA -0.453 61.856 62.100 0.349 0.000 1.035 229 T CB 1.232 70.430 68.868 0.550 0.000 0.932 229 T HN 0.078 nan 8.240 nan 0.000 0.469 230 L N 3.799 125.156 121.223 0.224 0.000 2.309 230 L HA 0.537 4.878 4.340 0.001 0.000 0.261 230 L C -2.410 174.090 176.870 -0.616 0.000 1.021 230 L CA -3.013 51.781 54.840 -0.078 0.000 0.823 230 L CB 2.033 44.042 42.059 -0.084 0.000 1.366 230 L HN 0.336 nan 8.230 nan 0.000 0.423 231 P HA -0.044 nan 4.420 nan 0.000 0.268 231 P C -0.927 175.992 177.300 -0.634 0.000 1.208 231 P CA -0.182 62.108 63.100 -1.350 0.000 0.777 231 P CB 0.322 30.924 31.700 -1.830 0.000 0.875 232 N N 3.310 121.809 118.700 -0.334 0.000 2.452 232 N HA 0.030 4.771 4.740 0.001 0.000 0.266 232 N C -1.381 174.189 175.510 0.100 0.000 1.175 232 N CA -1.673 51.366 53.050 -0.018 0.000 0.945 232 N CB 0.430 38.989 38.487 0.120 0.000 1.063 232 N HN 0.229 nan 8.380 nan 0.000 0.472 233 P HA -0.121 nan 4.420 nan 0.000 0.222 233 P C 0.617 177.878 177.300 -0.064 0.000 1.147 233 P CA 1.260 64.378 63.100 0.029 0.000 0.790 233 P CB 0.105 31.731 31.700 -0.123 0.000 0.780 234 H N -0.653 118.487 119.070 0.117 0.000 2.559 234 H HA 0.130 4.687 4.556 0.001 0.000 0.273 234 H C 1.642 177.039 175.328 0.114 0.000 1.000 234 H CA 0.707 56.812 56.048 0.095 0.000 1.195 234 H CB -0.071 29.740 29.762 0.083 0.000 1.368 234 H HN 0.249 nan 8.280 nan 0.000 0.592 235 L N 0.429 121.808 121.223 0.261 0.000 2.728 235 L HA 0.151 4.492 4.340 0.001 0.000 0.238 235 L C 1.095 178.119 176.870 0.256 0.000 1.143 235 L CA -0.131 54.885 54.840 0.293 0.000 0.937 235 L CB 0.421 42.650 42.059 0.283 0.000 1.225 235 L HN -0.073 nan 8.230 nan 0.000 0.507 236 R N 2.096 122.628 120.500 0.055 0.000 2.489 236 R HA 0.104 4.445 4.340 0.001 0.000 0.287 236 R C -0.149 176.011 176.300 -0.234 0.000 1.053 236 R CA -0.053 55.803 56.100 -0.407 0.000 1.036 236 R CB 0.596 30.677 30.300 -0.365 0.000 0.966 236 R HN 0.051 nan 8.270 nan 0.000 0.432 237 K N 3.286 123.453 120.400 -0.388 0.000 2.298 237 K HA 0.073 4.393 4.320 0.001 0.000 0.280 237 K C -0.552 175.926 176.600 -0.203 0.000 1.032 237 K CA -0.195 55.912 56.287 -0.299 0.000 0.958 237 K CB 0.774 33.003 32.500 -0.452 0.000 0.978 237 K HN 0.665 nan 8.250 nan 0.000 0.472 238 D N 0.382 120.715 120.400 -0.113 0.000 2.664 238 D HA 0.171 4.812 4.640 0.001 0.000 0.292 238 D C 0.067 176.332 176.300 -0.058 0.000 1.214 238 D CA -0.804 53.143 54.000 -0.087 0.000 0.932 238 D CB 0.836 41.596 40.800 -0.066 0.000 1.420 238 D HN 0.147 nan 8.370 nan 0.000 0.471 239 K N -0.965 119.406 120.400 -0.048 0.000 2.262 239 K HA 0.041 4.362 4.320 0.001 0.000 0.200 239 K C 0.947 177.536 176.600 -0.018 0.000 1.049 239 K CA 0.592 56.859 56.287 -0.034 0.000 0.979 239 K CB 0.014 32.494 32.500 -0.034 0.000 0.773 239 K HN 0.503 nan 8.250 nan 0.000 0.474 240 N N -0.617 118.074 118.700 -0.015 0.000 2.250 240 N HA 0.007 4.748 4.740 0.001 0.000 0.190 240 N C 0.325 175.836 175.510 0.002 0.000 1.116 240 N CA -0.083 52.963 53.050 -0.007 0.000 0.881 240 N CB 0.348 38.829 38.487 -0.009 0.000 1.006 240 N HN -0.221 nan 8.380 nan 0.000 0.491 241 S N 0.403 116.107 115.700 0.006 0.000 2.652 241 S HA 0.302 4.772 4.470 0.001 0.000 0.270 241 S C -0.051 174.565 174.600 0.025 0.000 1.243 241 S CA -0.416 57.794 58.200 0.017 0.000 0.999 241 S CB 1.049 64.263 63.200 0.024 0.000 0.973 241 S HN 0.169 nan 8.310 nan 0.000 0.544 242 T N 4.270 118.839 114.554 0.026 0.000 2.853 242 T HA 0.207 4.558 4.350 0.001 0.000 0.298 242 T C -2.160 172.564 174.700 0.040 0.000 0.978 242 T CA -0.635 61.481 62.100 0.027 0.000 1.152 242 T CB -0.181 68.698 68.868 0.019 0.000 0.914 242 T HN 0.338 nan 8.240 nan 0.000 0.539 243 P HA 0.150 nan 4.420 nan 0.000 0.267 243 P C -0.228 177.080 177.300 0.012 0.000 1.200 243 P CA -0.292 62.864 63.100 0.094 0.000 0.772 243 P CB 0.407 32.172 31.700 0.109 0.000 0.855 244 L N 2.335 123.472 121.223 -0.143 0.000 2.395 244 L HA 0.312 4.653 4.340 0.001 0.000 0.269 244 L C 0.927 177.775 176.870 -0.037 0.000 1.133 244 L CA -0.284 54.410 54.840 -0.244 0.000 0.812 244 L CB 0.282 41.958 42.059 -0.638 0.000 1.125 244 L HN 0.302 nan 8.230 nan 0.000 0.452 245 K N 1.912 122.326 120.400 0.024 0.000 2.221 245 K HA 0.551 4.871 4.320 0.001 0.000 0.243 245 K C -1.150 175.404 176.600 -0.076 0.000 0.968 245 K CA -0.995 55.321 56.287 0.049 0.000 0.846 245 K CB 2.245 34.741 32.500 -0.007 0.000 1.141 245 K HN 0.189 nan 8.250 nan 0.000 0.434 246 L N 2.306 123.433 121.223 -0.160 0.000 2.275 246 L HA 0.254 4.595 4.340 0.001 0.000 0.288 246 L C 0.255 176.924 176.870 -0.335 0.000 1.046 246 L CA 0.128 54.699 54.840 -0.449 0.000 0.805 246 L CB 0.788 42.639 42.059 -0.347 0.000 1.193 246 L HN 0.551 nan 8.230 nan 0.000 0.426 247 N N 3.915 122.276 118.700 -0.564 0.000 2.336 247 N HA 0.048 4.789 4.740 0.001 0.000 0.189 247 N C -0.293 174.731 175.510 -0.809 0.000 1.113 247 N CA 0.624 53.234 53.050 -0.734 0.000 0.858 247 N CB 0.248 38.143 38.487 -0.987 0.000 0.970 247 N HN 0.544 nan 8.380 nan 0.000 0.471 248 F N 0.376 120.336 119.950 0.018 0.000 2.805 248 F HA 0.340 4.868 4.527 0.001 0.000 0.317 248 F C 1.518 177.364 175.800 0.076 0.000 1.146 248 F CA -0.755 57.291 58.000 0.077 0.000 1.265 248 F CB 0.175 39.205 39.000 0.051 0.000 0.992 248 F HN -0.142 nan 8.300 nan 0.000 0.511 249 E N -0.053 120.235 120.200 0.146 0.000 2.077 249 E HA -0.262 4.088 4.350 0.001 0.000 0.193 249 E C 1.621 178.315 176.600 0.156 0.000 0.989 249 E CA 1.778 58.253 56.400 0.126 0.000 0.800 249 E CB -0.131 29.620 29.700 0.086 0.000 0.746 249 E HN 0.633 nan 8.360 nan 0.000 0.452 250 W N 1.893 123.233 121.300 0.066 0.000 2.355 250 W HA -0.187 4.474 4.660 0.001 0.000 0.309 250 W C 1.871 178.458 176.519 0.113 0.000 1.206 250 W CA 1.703 59.088 57.345 0.066 0.000 1.284 250 W CB 0.139 29.624 29.460 0.042 0.000 1.145 250 W HN -0.034 nan 8.180 nan 0.000 0.502 251 E N 0.228 120.718 120.200 0.483 0.000 2.110 251 E HA -0.219 4.132 4.350 0.001 0.000 0.193 251 E C 2.030 178.698 176.600 0.114 0.000 0.988 251 E CA 2.052 58.713 56.400 0.436 0.000 0.804 251 E CB -0.550 29.454 29.700 0.506 0.000 0.745 251 E HN 0.340 nan 8.360 nan 0.000 0.458 252 I N 0.915 121.512 120.570 0.044 0.000 2.163 252 I HA -0.272 3.899 4.170 0.001 0.000 0.240 252 I C 2.073 178.104 176.117 -0.143 0.000 1.081 252 I CA 1.353 62.614 61.300 -0.066 0.000 1.353 252 I CB -0.265 37.712 38.000 -0.037 0.000 1.054 252 I HN 0.114 nan 8.210 nan 0.000 0.407 253 E N 0.716 120.811 120.200 -0.174 0.000 2.110 253 E HA -0.196 4.155 4.350 0.001 0.000 0.193 253 E C 0.869 177.258 176.600 -0.353 0.000 0.988 253 E CA 1.282 57.540 56.400 -0.236 0.000 0.804 253 E CB -0.213 29.346 29.700 -0.234 0.000 0.745 253 E HN 0.558 nan 8.360 nan 0.000 0.458 254 N N 0.615 118.995 118.700 -0.533 0.000 2.273 254 N HA 0.034 4.774 4.740 0.001 0.000 0.231 254 N C -0.465 174.812 175.510 -0.388 0.000 1.134 254 N CA -0.259 52.420 53.050 -0.618 0.000 0.856 254 N CB 0.391 38.045 38.487 -1.387 0.000 1.068 254 N HN 0.110 nan 8.380 nan 0.000 0.510 255 R N 0.045 120.330 120.500 -0.359 0.000 2.811 255 R HA -0.023 4.318 4.340 0.001 0.000 0.265 255 R C -0.494 175.452 176.300 -0.589 0.000 1.026 255 R CA -0.286 55.505 56.100 -0.515 0.000 1.142 255 R CB 0.191 30.274 30.300 -0.361 0.000 1.027 255 R HN 0.126 nan 8.270 nan 0.000 0.465 256 Y N 1.752 121.492 120.300 -0.934 0.000 2.544 256 Y HA 0.036 4.587 4.550 0.001 0.000 0.330 256 Y C -0.244 175.341 175.900 -0.524 0.000 1.136 256 Y CA 0.494 58.210 58.100 -0.640 0.000 1.417 256 Y CB 0.613 38.735 38.460 -0.563 0.000 1.229 256 Y HN 0.491 nan 8.280 nan 0.000 0.532 257 K N 5.662 125.551 120.400 -0.852 0.000 2.234 257 K HA 0.179 4.500 4.320 0.001 0.000 0.282 257 K C -0.572 175.741 176.600 -0.478 0.000 1.039 257 K CA -0.623 55.320 56.287 -0.572 0.000 0.928 257 K CB 0.518 32.778 32.500 -0.400 0.000 1.039 257 K HN 0.644 nan 8.250 nan 0.000 0.470 258 H N 1.129 120.101 119.070 -0.163 0.000 2.500 258 H HA 0.213 4.769 4.556 0.001 0.000 0.351 258 H C 0.209 175.492 175.328 -0.075 0.000 1.281 258 H CA -0.686 55.322 56.048 -0.067 0.000 1.368 258 H CB 1.223 30.969 29.762 -0.026 0.000 1.616 258 H HN 0.711 nan 8.280 nan 0.000 0.591 259 N N -0.609 118.156 118.700 0.108 0.000 3.100 259 N HA 0.047 4.787 4.740 0.001 0.000 0.344 259 N C 0.717 176.231 175.510 0.007 0.000 1.413 259 N CA -0.553 52.514 53.050 0.029 0.000 0.752 259 N CB 0.577 39.072 38.487 0.014 0.000 1.519 259 N HN 0.259 nan 8.380 nan 0.000 0.620 260 E N -0.586 119.608 120.200 -0.009 0.000 2.204 260 E HA -0.002 4.349 4.350 0.001 0.000 0.194 260 E C 1.360 177.937 176.600 -0.038 0.000 0.989 260 E CA 0.570 56.958 56.400 -0.021 0.000 0.824 260 E CB -0.205 29.485 29.700 -0.017 0.000 0.756 260 E HN 0.434 nan 8.360 nan 0.000 0.477 261 V N 0.695 120.585 119.914 -0.040 0.000 3.129 261 V HA -0.092 4.028 4.120 0.001 0.000 0.259 261 V C 2.007 178.043 176.094 -0.095 0.000 1.116 261 V CA 1.904 64.171 62.300 -0.056 0.000 1.127 261 V CB -0.062 31.734 31.823 -0.044 0.000 0.742 261 V HN 0.364 nan 8.190 nan 0.000 0.474 262 T N -2.585 111.900 114.554 -0.115 0.000 3.043 262 T HA 0.176 4.526 4.350 0.001 0.000 0.272 262 T C 0.661 175.096 174.700 -0.441 0.000 0.990 262 T CA -0.445 61.514 62.100 -0.235 0.000 0.897 262 T CB -0.068 68.698 68.868 -0.170 0.000 1.111 262 T HN 0.561 nan 8.240 nan 0.000 0.529 263 K N 1.716 121.976 120.400 -0.234 0.000 2.494 263 K HA 0.485 4.806 4.320 0.001 0.000 0.273 263 K C -0.345 176.131 176.600 -0.207 0.000 0.970 263 K CA -0.152 56.037 56.287 -0.164 0.000 0.963 263 K CB 0.266 32.742 32.500 -0.040 0.000 0.913 263 K HN 0.189 nan 8.250 nan 0.000 0.502 264 A N 2.337 125.090 122.820 -0.112 0.000 2.357 264 A HA 0.203 4.523 4.320 0.001 0.000 0.295 264 A C -0.883 176.691 177.584 -0.016 0.000 1.121 264 A CA -0.797 51.186 52.037 -0.091 0.000 0.742 264 A CB 0.955 19.904 19.000 -0.085 0.000 1.181 264 A HN 0.875 nan 8.150 nan 0.000 0.454 265 E N 3.211 123.393 120.200 -0.030 0.000 2.360 265 E HA 0.347 4.698 4.350 0.001 0.000 0.269 265 E C -2.073 174.540 176.600 0.022 0.000 1.022 265 E CA -1.432 54.968 56.400 -0.001 0.000 0.887 265 E CB 0.448 30.142 29.700 -0.010 0.000 0.990 265 E HN 0.417 nan 8.360 nan 0.000 0.426 266 P HA 0.002 nan 4.420 nan 0.000 0.267 266 P C -0.844 176.509 177.300 0.089 0.000 1.201 266 P CA 0.484 63.637 63.100 0.088 0.000 0.775 266 P CB 0.395 32.152 31.700 0.096 0.000 0.854 267 I N 4.219 124.876 120.570 0.146 0.000 2.355 267 I HA 0.311 4.481 4.170 0.001 0.000 0.288 267 I C -2.062 174.158 176.117 0.171 0.000 0.999 267 I CA -2.313 59.078 61.300 0.152 0.000 1.163 267 I CB 1.948 40.076 38.000 0.213 0.000 1.316 267 I HN 0.212 nan 8.210 nan 0.000 0.454 268 P HA 0.272 nan 4.420 nan 0.000 0.281 268 P C -0.215 177.122 177.300 0.061 0.000 1.264 268 P CA -0.594 62.564 63.100 0.097 0.000 0.824 268 P CB 1.722 33.465 31.700 0.070 0.000 1.092 269 I N 0.825 121.415 120.570 0.033 0.000 2.775 269 I HA 0.042 4.212 4.170 0.001 0.000 0.290 269 I C 0.510 176.591 176.117 -0.060 0.000 1.203 269 I CA -0.095 61.163 61.300 -0.070 0.000 1.433 269 I CB 0.519 38.395 38.000 -0.206 0.000 1.354 269 I HN 0.421 nan 8.210 nan 0.000 0.579 270 A N 5.870 128.651 122.820 -0.065 0.000 2.445 270 A HA 0.067 4.387 4.320 0.001 0.000 0.242 270 A C 0.910 178.466 177.584 -0.047 0.000 1.075 270 A CA -0.278 51.738 52.037 -0.035 0.000 0.777 270 A CB 0.215 19.206 19.000 -0.015 0.000 1.013 270 A HN 0.862 nan 8.150 nan 0.000 0.493 271 D N 0.759 121.143 120.400 -0.026 0.000 2.149 271 D HA -0.183 4.458 4.640 0.001 0.000 0.198 271 D C 1.913 178.197 176.300 -0.027 0.000 0.990 271 D CA 1.940 55.924 54.000 -0.026 0.000 0.839 271 D CB -0.095 40.699 40.800 -0.011 0.000 0.948 271 D HN 0.888 nan 8.370 nan 0.000 0.460 272 E N 0.526 120.716 120.200 -0.016 0.000 2.204 272 E HA -0.159 4.191 4.350 0.001 0.000 0.194 272 E C 0.912 177.508 176.600 -0.006 0.000 0.989 272 E CA 0.908 57.303 56.400 -0.008 0.000 0.824 272 E CB -0.086 29.614 29.700 0.000 0.000 0.756 272 E HN 0.183 nan 8.360 nan 0.000 0.477 273 D N 0.895 121.283 120.400 -0.020 0.000 2.213 273 D HA -0.054 4.587 4.640 0.001 0.000 0.205 273 D C 1.976 178.215 176.300 -0.101 0.000 0.961 273 D CA 0.333 54.316 54.000 -0.028 0.000 0.853 273 D CB -0.093 40.669 40.800 -0.064 0.000 0.967 273 D HN 0.137 nan 8.370 nan 0.000 0.496 274 L N 0.967 122.103 121.223 -0.144 0.000 2.046 274 L HA -0.144 4.197 4.340 0.001 0.000 0.208 274 L C 2.230 179.054 176.870 -0.077 0.000 1.077 274 L CA 1.223 55.964 54.840 -0.164 0.000 0.747 274 L CB -0.437 41.540 42.059 -0.136 0.000 0.896 274 L HN -0.152 nan 8.230 nan 0.000 0.432 275 V N -0.281 119.606 119.914 -0.045 0.000 2.287 275 V HA -0.360 3.761 4.120 0.001 0.000 0.248 275 V C 2.549 178.628 176.094 -0.025 0.000 1.053 275 V CA 2.184 64.468 62.300 -0.027 0.000 1.027 275 V CB -0.743 31.071 31.823 -0.015 0.000 0.646 275 V HN 0.479 nan 8.190 nan 0.000 0.447 276 K N -0.308 120.088 120.400 -0.008 0.000 2.032 276 K HA -0.169 4.152 4.320 0.001 0.000 0.209 276 K C 2.044 178.646 176.600 0.004 0.000 1.048 276 K CA 1.761 58.057 56.287 0.015 0.000 0.927 276 K CB -0.389 32.157 32.500 0.077 0.000 0.712 276 K HN 0.349 nan 8.250 nan 0.000 0.441 277 I N 1.578 122.147 120.570 -0.001 0.000 2.226 277 I HA -0.255 3.916 4.170 0.001 0.000 0.245 277 I C 2.106 178.223 176.117 -0.000 0.000 1.100 277 I CA 1.473 62.782 61.300 0.015 0.000 1.374 277 I CB -0.129 37.864 38.000 -0.011 0.000 1.057 277 I HN 0.167 nan 8.210 nan 0.000 0.413 278 E N 0.368 120.552 120.200 -0.027 0.000 2.110 278 E HA -0.217 4.133 4.350 0.001 0.000 0.193 278 E C 1.699 178.169 176.600 -0.218 0.000 0.988 278 E CA 1.130 57.497 56.400 -0.055 0.000 0.804 278 E CB -0.189 29.498 29.700 -0.021 0.000 0.745 278 E HN 0.434 nan 8.360 nan 0.000 0.458 279 N N 0.550 119.120 118.700 -0.217 0.000 2.453 279 N HA -0.087 4.654 4.740 0.001 0.000 0.183 279 N C 1.601 176.845 175.510 -0.443 0.000 1.041 279 N CA 0.604 53.442 53.050 -0.352 0.000 0.900 279 N CB -0.027 38.376 38.487 -0.139 0.000 0.961 279 N HN 0.206 nan 8.380 nan 0.000 0.443 280 L N -0.243 120.836 121.223 -0.240 0.000 2.141 280 L HA -0.078 4.263 4.340 0.001 0.000 0.209 280 L C 0.105 176.947 176.870 -0.048 0.000 1.094 280 L CA 0.646 55.434 54.840 -0.088 0.000 0.763 280 L CB -0.585 41.507 42.059 0.056 0.000 0.908 280 L HN 0.307 nan 8.230 nan 0.000 0.437 281 H N 0.105 119.203 119.070 0.046 0.000 2.741 281 H HA -0.128 4.429 4.556 0.001 0.000 0.305 281 H C -0.168 175.156 175.328 -0.008 0.000 1.169 281 H CA 0.717 56.775 56.048 0.017 0.000 1.144 281 H CB -1.703 28.063 29.762 0.006 0.000 1.397 281 H HN 0.487 nan 8.280 nan 0.000 0.409 282 E N 0.311 120.556 120.200 0.074 0.000 2.383 282 E HA 0.401 4.752 4.350 0.001 0.000 0.275 282 E C -0.398 176.142 176.600 -0.100 0.000 0.918 282 E CA -0.721 55.637 56.400 -0.069 0.000 0.764 282 E CB 2.688 32.299 29.700 -0.149 0.000 1.252 282 E HN 0.123 nan 8.360 nan 0.000 0.449 283 D N 0.026 120.262 120.400 -0.273 0.000 2.299 283 D HA 0.485 5.126 4.640 0.001 0.000 0.243 283 D C -1.425 174.556 176.300 -0.531 0.000 0.982 283 D CA -0.293 53.571 54.000 -0.228 0.000 0.924 283 D CB 0.897 41.578 40.800 -0.199 0.000 1.238 283 D HN 0.234 nan 8.370 nan 0.000 0.484 284 Y N 0.664 120.839 120.300 -0.209 0.000 2.477 284 Y HA 0.355 4.906 4.550 0.001 0.000 0.347 284 Y C -0.414 175.294 175.900 -0.320 0.000 0.981 284 Y CA -1.028 56.946 58.100 -0.210 0.000 1.033 284 Y CB 1.166 39.541 38.460 -0.141 0.000 1.245 284 Y HN 0.276 nan 8.280 nan 0.000 0.455 285 Y N 3.716 123.892 120.300 -0.207 0.000 2.550 285 Y HA 0.102 4.653 4.550 0.001 0.000 0.343 285 Y C -1.819 173.867 175.900 -0.357 0.000 1.245 285 Y CA -1.378 56.462 58.100 -0.433 0.000 1.462 285 Y CB -0.102 37.964 38.460 -0.658 0.000 1.340 285 Y HN 0.316 nan 8.280 nan 0.000 0.604 286 P HA 0.000 nan 4.420 nan 0.000 0.272 286 P C 0.581 177.469 177.300 -0.686 0.000 1.240 286 P CA 0.100 62.769 63.100 -0.717 0.000 0.791 286 P CB 0.731 31.537 31.700 -1.491 0.000 0.978 287 G N 0.379 108.785 108.800 -0.658 0.000 2.462 287 G HA2 -0.226 3.735 3.960 0.001 0.000 0.220 287 G HA3 -0.226 3.735 3.960 0.001 0.000 0.220 287 G C 0.896 175.392 174.900 -0.673 0.000 1.121 287 G CA 0.236 45.155 45.100 -0.301 0.000 0.758 287 G HN 0.702 nan 8.290 nan 0.000 0.559 288 W N -1.255 119.375 121.300 -1.117 0.000 2.961 288 W HA 0.336 4.997 4.660 0.001 0.000 0.240 288 W C 1.096 177.395 176.519 -0.367 0.000 1.305 288 W CA -0.619 55.860 57.345 -1.443 0.000 1.465 288 W CB -0.541 28.218 29.460 -1.168 0.000 1.135 288 W HN 0.091 nan 8.180 nan 0.000 0.688 289 Y N 0.838 120.981 120.300 -0.262 0.000 2.546 289 Y HA 0.162 4.712 4.550 0.001 0.000 0.287 289 Y C 0.868 176.760 175.900 -0.012 0.000 1.158 289 Y CA -0.017 58.013 58.100 -0.117 0.000 1.307 289 Y CB -0.282 38.014 38.460 -0.273 0.000 1.036 289 Y HN -0.069 nan 8.280 nan 0.000 0.532 290 L N 0.299 121.651 121.223 0.215 0.000 2.282 290 L HA 0.347 4.688 4.340 0.001 0.000 0.288 290 L C 0.548 177.683 176.870 0.441 0.000 1.033 290 L CA -0.373 54.641 54.840 0.289 0.000 0.807 290 L CB 1.180 43.433 42.059 0.323 0.000 1.209 290 L HN 0.014 nan 8.230 nan 0.000 0.423 291 V N -0.248 119.849 119.914 0.306 0.000 3.253 291 V HA 0.397 4.518 4.120 0.001 0.000 0.320 291 V C -0.051 176.156 176.094 0.189 0.000 1.442 291 V CA -0.320 62.176 62.300 0.327 0.000 1.097 291 V CB 0.420 32.412 31.823 0.282 0.000 1.008 291 V HN 0.723 nan 8.190 nan 0.000 0.463 292 D N 1.306 121.788 120.400 0.136 0.000 2.396 292 D HA 0.255 4.895 4.640 0.001 0.000 0.225 292 D C 0.551 176.890 176.300 0.064 0.000 1.121 292 D CA 0.044 54.084 54.000 0.065 0.000 0.853 292 D CB 1.609 42.412 40.800 0.006 0.000 1.043 292 D HN 0.315 nan 8.370 nan 0.000 0.500 293 D N 2.305 122.738 120.400 0.055 0.000 2.221 293 D HA -0.148 4.492 4.640 0.001 0.000 0.204 293 D C 1.480 177.796 176.300 0.027 0.000 0.982 293 D CA 1.096 55.122 54.000 0.042 0.000 0.857 293 D CB 0.340 41.158 40.800 0.031 0.000 0.934 293 D HN 0.416 nan 8.370 nan 0.000 0.475 294 K N -0.067 120.338 120.400 0.010 0.000 2.283 294 K HA 0.002 4.323 4.320 0.001 0.000 0.202 294 K C 1.282 177.881 176.600 -0.002 0.000 1.048 294 K CA 0.611 56.897 56.287 -0.003 0.000 0.948 294 K CB 0.153 32.644 32.500 -0.016 0.000 0.742 294 K HN 0.260 nan 8.250 nan 0.000 0.458 295 L N -0.065 121.155 121.223 -0.006 0.000 2.693 295 L HA 0.102 4.443 4.340 0.001 0.000 0.235 295 L C 1.986 178.907 176.870 0.085 0.000 1.127 295 L CA -0.027 54.809 54.840 -0.007 0.000 0.914 295 L CB 0.074 42.034 42.059 -0.165 0.000 1.193 295 L HN 0.166 nan 8.230 nan 0.000 0.502 296 E N 1.463 121.716 120.200 0.089 0.000 2.118 296 E HA -0.188 4.163 4.350 0.001 0.000 0.195 296 E C 1.580 178.265 176.600 0.141 0.000 0.992 296 E CA 1.152 57.629 56.400 0.128 0.000 0.804 296 E CB 0.260 30.014 29.700 0.089 0.000 0.741 296 E HN 0.398 nan 8.360 nan 0.000 0.458 297 R N -0.647 119.919 120.500 0.110 0.000 2.515 297 R HA 0.244 4.585 4.340 0.001 0.000 0.294 297 R C 1.376 177.747 176.300 0.117 0.000 1.021 297 R CA 0.296 56.463 56.100 0.112 0.000 1.081 297 R CB 0.670 31.017 30.300 0.079 0.000 1.263 297 R HN 0.082 nan 8.270 nan 0.000 0.557 298 A N 0.772 123.678 122.820 0.143 0.000 2.067 298 A HA -0.003 4.318 4.320 0.001 0.000 0.219 298 A C 1.528 179.183 177.584 0.117 0.000 1.158 298 A CA 1.011 53.144 52.037 0.161 0.000 0.661 298 A CB -0.097 19.081 19.000 0.297 0.000 0.801 298 A HN 0.331 nan 8.150 nan 0.000 0.452 299 G N 0.744 109.607 108.800 0.104 0.000 2.985 299 G HA2 0.452 4.413 3.960 0.001 0.000 0.282 299 G HA3 0.452 4.413 3.960 0.001 0.000 0.282 299 G C -0.097 174.849 174.900 0.078 0.000 0.791 299 G CA -0.430 44.698 45.100 0.046 0.000 1.934 299 G HN 0.158 nan 8.290 nan 0.000 0.563 300 R N 1.262 121.804 120.500 0.070 0.000 2.673 300 R HA 0.329 4.670 4.340 0.001 0.000 0.281 300 R C -0.249 176.084 176.300 0.055 0.000 0.991 300 R CA -1.095 55.050 56.100 0.076 0.000 0.896 300 R CB 1.702 32.047 30.300 0.077 0.000 1.201 300 R HN 0.165 nan 8.270 nan 0.000 0.457 301 I N 2.105 122.707 120.570 0.053 0.000 2.710 301 I HA -0.018 4.153 4.170 0.001 0.000 0.286 301 I C 1.072 177.211 176.117 0.036 0.000 1.181 301 I CA 0.141 61.465 61.300 0.039 0.000 1.430 301 I CB 0.202 38.223 38.000 0.035 0.000 1.367 301 I HN 0.302 nan 8.210 nan 0.000 0.577 302 K N 6.569 126.987 120.400 0.030 0.000 2.368 302 K HA 0.113 4.434 4.320 0.001 0.000 0.282 302 K C -0.516 176.099 176.600 0.025 0.000 1.035 302 K CA -0.174 56.129 56.287 0.028 0.000 0.973 302 K CB 0.580 33.094 32.500 0.024 0.000 0.957 302 K HN 0.382 nan 8.250 nan 0.000 0.474 303 K N 3.373 123.789 120.400 0.027 0.000 2.328 303 K HA 0.241 4.562 4.320 0.001 0.000 0.246 303 K C -0.515 176.099 176.600 0.023 0.000 0.955 303 K CA -0.828 55.474 56.287 0.024 0.000 0.817 303 K CB 1.885 34.401 32.500 0.026 0.000 1.208 303 K HN 0.554 nan 8.250 nan 0.000 0.432 304 K N 0.000 120.412 120.400 0.021 0.000 2.780 304 K HA 0.000 4.321 4.320 0.001 0.000 0.191 304 K CA 0.000 56.299 56.287 0.020 0.000 0.838 304 K CB 0.000 32.510 32.500 0.017 0.000 1.064 304 K HN 0.000 nan 8.250 nan 0.000 0.543