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 3h5q_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAXRXIDII EKKRDGHTLT TEEINFFIGG YVKGDIPDYQ ASSLAXAIYF DATA SEQUENCE QDXNDDERVA LTXAXVNSGD XIDLSDIKGV KVDKHSTGGV GDTTTLVLAP DATA SEQUENCE LVAAVDVPVA KXSGRGLGHT GGTIDKLEAI DGFHVEIDEA TFVKLVNENK DATA SEQUENCE VAVVGQSGNL TPADKKLYAL RDVTGTVNSI PLIASSIXSK KIAAGADAIV DATA SEQUENCE LDVKTGSGAF XKTLEDAEAL AHAXVRIGNN VGRNTXAIIS DXNQPLGRAI DATA SEQUENCE GNALELQEAI DTLKGQGPKD LTELVLTLGS QXVVLANKAE TLEEARALLI DATA SEQUENCE EAINSGAALE KFKTFIKNQG GDETVIDHPE RLPQAQYQIE YKAKKSGYVT DATA SEQUENCE ELVSNDIGVA SXXLGAGRLT KEDDIDLAVG IVLNKKIGDK VEEGESLLTI DATA SEQUENCE HSNRQDVDDV VKKLDSSITI ADHVVSPTLI HKIITE 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.647 174.600 0.079 0.000 1.055 -2 S CA 0.000 58.226 58.200 0.044 0.000 1.107 -2 S CB 0.000 63.229 63.200 0.048 0.000 0.593 -1 N N 1.328 120.117 118.700 0.148 0.000 2.094 -1 N HA -0.011 4.730 4.740 0.002 0.000 0.191 -1 N C 1.265 176.928 175.510 0.256 0.000 1.023 -1 N CA 1.833 55.056 53.050 0.288 0.000 0.857 -1 N CB -1.208 37.418 38.487 0.231 0.000 1.013 -1 N HN 0.988 nan 8.380 nan 0.000 0.426 5 D N 2.026 122.447 120.400 0.036 0.000 2.144 5 D HA -0.023 4.618 4.640 0.002 0.000 0.199 5 D C 2.109 178.425 176.300 0.027 0.000 0.984 5 D CA 1.561 55.574 54.000 0.022 0.000 0.834 5 D CB 0.118 40.918 40.800 0.000 0.000 0.955 5 D HN 0.376 nan 8.370 nan 0.000 0.465 6 I N 0.575 121.167 120.570 0.036 0.000 2.202 6 I HA -0.214 3.958 4.170 0.002 0.000 0.242 6 I C 2.341 178.458 176.117 0.000 0.000 1.091 6 I CA 0.643 61.963 61.300 0.032 0.000 1.368 6 I CB -0.088 37.954 38.000 0.070 0.000 1.058 6 I HN -0.060 nan 8.210 nan 0.000 0.410 7 I N 0.597 121.159 120.570 -0.013 0.000 2.163 7 I HA -0.314 3.858 4.170 0.002 0.000 0.243 7 I C 2.424 178.538 176.117 -0.006 0.000 1.085 7 I CA 1.672 62.953 61.300 -0.032 0.000 1.347 7 I CB -0.427 37.560 38.000 -0.022 0.000 1.044 7 I HN 0.244 nan 8.210 nan 0.000 0.408 8 E N 0.502 120.710 120.200 0.013 0.000 2.150 8 E HA -0.253 4.098 4.350 0.002 0.000 0.193 8 E C 2.132 178.756 176.600 0.039 0.000 0.985 8 E CA 0.922 57.334 56.400 0.021 0.000 0.814 8 E CB -0.049 29.667 29.700 0.027 0.000 0.752 8 E HN 0.369 nan 8.360 nan 0.000 0.466 9 K N 1.342 121.779 120.400 0.062 0.000 2.026 9 K HA -0.228 4.094 4.320 0.002 0.000 0.208 9 K C 2.178 178.826 176.600 0.079 0.000 1.048 9 K CA 1.463 57.828 56.287 0.129 0.000 0.929 9 K CB 0.065 32.628 32.500 0.104 0.000 0.713 9 K HN -0.179 nan 8.250 nan 0.000 0.439 10 K N 1.360 121.778 120.400 0.030 0.000 2.057 10 K HA -0.113 4.208 4.320 0.002 0.000 0.206 10 K C 2.063 178.649 176.600 -0.023 0.000 1.050 10 K CA 1.398 57.686 56.287 0.002 0.000 0.935 10 K CB -0.292 32.202 32.500 -0.011 0.000 0.715 10 K HN 0.104 nan 8.250 nan 0.000 0.439 11 R N 0.393 120.882 120.500 -0.019 0.000 2.103 11 R HA -0.156 4.185 4.340 0.002 0.000 0.242 11 R C 0.582 176.840 176.300 -0.070 0.000 1.142 11 R CA 2.152 58.236 56.100 -0.026 0.000 0.960 11 R CB -0.367 29.920 30.300 -0.021 0.000 0.858 11 R HN 0.209 nan 8.270 nan 0.000 0.439 12 D N -1.232 119.104 120.400 -0.107 0.000 2.352 12 D HA 0.089 4.731 4.640 0.002 0.000 0.232 12 D C 0.847 176.892 176.300 -0.424 0.000 1.055 12 D CA 1.062 54.932 54.000 -0.217 0.000 0.891 12 D CB 0.484 41.179 40.800 -0.175 0.000 0.897 12 D HN 0.594 nan 8.370 nan 0.000 0.529 13 G N 0.541 109.169 108.800 -0.287 0.000 2.141 13 G HA2 -0.225 3.736 3.960 0.002 0.000 0.231 13 G HA3 -0.225 3.736 3.960 0.002 0.000 0.231 13 G C 0.210 174.970 174.900 -0.233 0.000 0.984 13 G CA -0.322 44.638 45.100 -0.233 0.000 0.660 13 G HN 0.380 nan 8.290 nan 0.000 0.525 14 H N 0.771 119.845 119.070 0.007 0.000 2.488 14 H HA 0.553 5.111 4.556 0.002 0.000 0.347 14 H C 1.009 176.341 175.328 0.007 0.000 1.174 14 H CA 0.528 56.579 56.048 0.005 0.000 1.307 14 H CB 0.948 30.711 29.762 0.003 0.000 1.517 14 H HN 0.393 nan 8.280 nan 0.000 0.554 15 T N 0.205 114.849 114.554 0.149 0.000 2.884 15 T HA 0.366 4.718 4.350 0.002 0.000 0.298 15 T C 0.552 175.297 174.700 0.075 0.000 0.998 15 T CA -0.825 61.326 62.100 0.084 0.000 1.124 15 T CB 0.093 68.998 68.868 0.061 0.000 0.931 15 T HN 0.273 nan 8.240 nan 0.000 0.531 16 L N 3.568 124.828 121.223 0.061 0.000 2.395 16 L HA 0.401 4.742 4.340 0.002 0.000 0.269 16 L C 1.480 178.382 176.870 0.054 0.000 1.133 16 L CA -1.034 53.841 54.840 0.058 0.000 0.812 16 L CB 0.997 43.092 42.059 0.060 0.000 1.125 16 L HN 0.938 nan 8.230 nan 0.000 0.452 17 T N -2.340 112.246 114.554 0.052 0.000 2.882 17 T HA 0.094 4.445 4.350 0.002 0.000 0.287 17 T C 1.147 175.885 174.700 0.064 0.000 1.014 17 T CA -0.558 61.570 62.100 0.047 0.000 1.049 17 T CB 1.234 70.122 68.868 0.034 0.000 1.001 17 T HN 0.629 nan 8.240 nan 0.000 0.525 18 T N 1.107 115.695 114.554 0.056 0.000 2.699 18 T HA -0.136 4.215 4.350 0.002 0.000 0.268 18 T C 1.793 176.543 174.700 0.083 0.000 1.036 18 T CA 1.963 64.102 62.100 0.065 0.000 1.147 18 T CB -0.402 68.496 68.868 0.050 0.000 0.862 18 T HN 0.775 nan 8.240 nan 0.000 0.446 19 E N 0.647 120.892 120.200 0.074 0.000 2.077 19 E HA -0.147 4.204 4.350 0.002 0.000 0.193 19 E C 2.370 179.057 176.600 0.145 0.000 0.989 19 E CA 1.073 57.528 56.400 0.092 0.000 0.800 19 E CB -0.090 29.645 29.700 0.057 0.000 0.746 19 E HN 0.595 nan 8.360 nan 0.000 0.452 20 E N 0.461 120.739 120.200 0.129 0.000 2.077 20 E HA -0.183 4.168 4.350 0.002 0.000 0.193 20 E C 2.088 178.854 176.600 0.277 0.000 0.989 20 E CA 0.908 57.421 56.400 0.187 0.000 0.800 20 E CB -0.058 29.711 29.700 0.116 0.000 0.746 20 E HN 0.262 nan 8.360 nan 0.000 0.452 21 I N 1.525 122.220 120.570 0.208 0.000 2.179 21 I HA -0.279 3.892 4.170 0.002 0.000 0.242 21 I C 1.934 178.184 176.117 0.221 0.000 1.088 21 I CA 0.794 62.236 61.300 0.237 0.000 1.357 21 I CB -0.320 37.781 38.000 0.167 0.000 1.051 21 I HN 0.086 nan 8.210 nan 0.000 0.409 22 N N 0.890 119.688 118.700 0.163 0.000 2.104 22 N HA -0.238 4.503 4.740 0.002 0.000 0.190 22 N C 1.764 177.351 175.510 0.129 0.000 1.024 22 N CA 1.436 54.555 53.050 0.115 0.000 0.853 22 N CB -0.658 37.891 38.487 0.103 0.000 1.008 22 N HN 0.345 nan 8.380 nan 0.000 0.424 23 F N 1.113 121.111 119.950 0.082 0.000 2.134 23 F HA -0.148 4.380 4.527 0.002 0.000 0.299 23 F C 2.189 178.062 175.800 0.122 0.000 1.097 23 F CA 0.916 58.966 58.000 0.084 0.000 1.264 23 F CB -0.572 38.479 39.000 0.085 0.000 1.001 23 F HN -0.022 nan 8.300 nan 0.000 0.479 24 F N 1.095 120.990 119.950 -0.092 0.000 2.069 24 F HA -0.203 4.326 4.527 0.002 0.000 0.298 24 F C 2.073 177.799 175.800 -0.123 0.000 1.113 24 F CA 1.675 59.573 58.000 -0.170 0.000 1.214 24 F CB -0.946 38.051 39.000 -0.004 0.000 0.978 24 F HN -0.035 nan 8.300 nan 0.000 0.474 25 I N 1.065 121.342 120.570 -0.488 0.000 2.202 25 I HA -0.170 4.002 4.170 0.002 0.000 0.242 25 I C 2.829 178.758 176.117 -0.315 0.000 1.091 25 I CA 1.560 62.545 61.300 -0.526 0.000 1.368 25 I CB -2.244 35.612 38.000 -0.240 0.000 1.058 25 I HN 0.349 nan 8.210 nan 0.000 0.410 26 G N 0.454 109.125 108.800 -0.216 0.000 2.418 26 G HA2 -0.186 3.775 3.960 0.002 0.000 0.217 26 G HA3 -0.186 3.775 3.960 0.002 0.000 0.217 26 G C 1.728 176.502 174.900 -0.210 0.000 1.158 26 G CA 0.873 45.873 45.100 -0.166 0.000 0.771 26 G HN 0.482 nan 8.290 nan 0.000 0.545 27 G N -0.426 108.183 108.800 -0.317 0.000 2.402 27 G HA2 -0.202 3.760 3.960 0.002 0.000 0.216 27 G HA3 -0.202 3.760 3.960 0.002 0.000 0.216 27 G C 1.653 176.436 174.900 -0.194 0.000 1.162 27 G CA 1.062 45.970 45.100 -0.319 0.000 0.777 27 G HN 0.380 nan 8.290 nan 0.000 0.539 28 Y N 0.966 121.044 120.300 -0.370 0.000 2.145 28 Y HA -0.037 4.514 4.550 0.002 0.000 0.286 28 Y C 2.743 178.505 175.900 -0.230 0.000 1.145 28 Y CA 1.342 59.258 58.100 -0.308 0.000 1.148 28 Y CB -0.668 37.484 38.460 -0.513 0.000 0.981 28 Y HN 0.042 nan 8.280 nan 0.000 0.507 29 V N 0.811 120.521 119.914 -0.340 0.000 2.515 29 V HA -0.242 3.880 4.120 0.002 0.000 0.250 29 V C 2.103 178.041 176.094 -0.259 0.000 1.058 29 V CA 2.082 64.167 62.300 -0.359 0.000 1.064 29 V CB -0.400 31.282 31.823 -0.236 0.000 0.675 29 V HN 0.401 nan 8.190 nan 0.000 0.461 30 K N -0.523 119.760 120.400 -0.195 0.000 2.365 30 K HA 0.097 4.418 4.320 0.002 0.000 0.199 30 K C 1.436 177.960 176.600 -0.127 0.000 1.045 30 K CA 0.766 56.970 56.287 -0.138 0.000 0.962 30 K CB 0.017 32.454 32.500 -0.105 0.000 0.759 30 K HN 0.629 nan 8.250 nan 0.000 0.469 31 G N 1.637 110.346 108.800 -0.153 0.000 2.157 31 G HA2 -0.200 3.761 3.960 0.002 0.000 0.239 31 G HA3 -0.200 3.761 3.960 0.002 0.000 0.239 31 G C 0.318 175.177 174.900 -0.068 0.000 0.982 31 G CA 0.364 45.396 45.100 -0.114 0.000 0.650 31 G HN 0.251 nan 8.290 nan 0.000 0.527 32 D N -0.017 120.341 120.400 -0.070 0.000 2.323 32 D HA 0.186 4.828 4.640 0.002 0.000 0.209 32 D C 1.230 177.510 176.300 -0.033 0.000 0.973 32 D CA 0.580 54.554 54.000 -0.043 0.000 0.874 32 D CB 0.481 41.253 40.800 -0.047 0.000 0.930 32 D HN 0.535 nan 8.370 nan 0.000 0.521 33 I N 2.639 123.190 120.570 -0.031 0.000 2.382 33 I HA 0.216 4.387 4.170 0.002 0.000 0.286 33 I C -2.294 173.829 176.117 0.010 0.000 1.002 33 I CA -2.187 59.111 61.300 -0.004 0.000 1.135 33 I CB 2.336 40.356 38.000 0.032 0.000 1.288 33 I HN -0.313 nan 8.210 nan 0.000 0.448 34 P HA 0.106 nan 4.420 nan 0.000 0.272 34 P C -0.059 177.127 177.300 -0.189 0.000 1.223 34 P CA -0.171 62.764 63.100 -0.275 0.000 0.784 34 P CB 1.043 32.275 31.700 -0.781 0.000 0.923 35 D N 0.742 121.136 120.400 -0.010 0.000 2.149 35 D HA -0.214 4.427 4.640 0.002 0.000 0.194 35 D C 1.765 178.072 176.300 0.012 0.000 1.001 35 D CA 1.805 55.868 54.000 0.105 0.000 0.849 35 D CB -0.726 40.161 40.800 0.145 0.000 0.939 35 D HN 0.586 nan 8.370 nan 0.000 0.449 36 Y N 0.288 120.627 120.300 0.066 0.000 2.352 36 Y HA -0.001 4.551 4.550 0.003 0.000 0.292 36 Y C 2.075 177.985 175.900 0.016 0.000 1.136 36 Y CA 0.816 58.935 58.100 0.033 0.000 1.227 36 Y CB -0.940 37.538 38.460 0.030 0.000 0.991 36 Y HN -0.017 nan 8.280 nan 0.000 0.545 37 Q N 0.700 120.413 119.800 -0.145 0.000 2.096 37 Q HA 0.020 4.361 4.340 0.002 0.000 0.197 37 Q C 2.633 178.577 176.000 -0.093 0.000 0.964 37 Q CA 0.958 56.728 55.803 -0.054 0.000 0.838 37 Q CB -0.249 28.431 28.738 -0.096 0.000 0.906 37 Q HN 0.632 nan 8.270 nan 0.000 0.444 38 A N 1.258 124.009 122.820 -0.116 0.000 1.908 38 A HA -0.233 4.089 4.320 0.002 0.000 0.218 38 A C 2.275 179.768 177.584 -0.152 0.000 1.181 38 A CA 1.996 53.927 52.037 -0.177 0.000 0.627 38 A CB -0.667 18.038 19.000 -0.492 0.000 0.818 38 A HN 0.463 nan 8.150 nan 0.000 0.445 39 S N -0.832 114.827 115.700 -0.069 0.000 2.383 39 S HA -0.135 4.336 4.470 0.002 0.000 0.227 39 S C 2.133 176.719 174.600 -0.023 0.000 1.026 39 S CA 1.503 59.687 58.200 -0.027 0.000 0.981 39 S CB -0.758 62.453 63.200 0.019 0.000 0.818 39 S HN 0.542 nan 8.310 nan 0.000 0.472 40 S N 1.364 117.057 115.700 -0.012 0.000 2.368 40 S HA -0.034 4.438 4.470 0.002 0.000 0.225 40 S C 1.819 176.395 174.600 -0.040 0.000 1.030 40 S CA 1.124 59.323 58.200 -0.001 0.000 0.999 40 S CB -0.679 62.536 63.200 0.025 0.000 0.844 40 S HN 0.445 nan 8.310 nan 0.000 0.459 41 L N 2.149 123.296 121.223 -0.126 0.000 2.046 41 L HA 0.228 4.570 4.340 0.002 0.000 0.208 41 L C 1.391 178.180 176.870 -0.134 0.000 1.077 41 L CA 1.571 56.290 54.840 -0.203 0.000 0.747 41 L CB -1.510 40.254 42.059 -0.492 0.000 0.896 41 L HN 0.359 nan 8.230 nan 0.000 0.432 45 I N -0.242 120.377 120.570 0.082 0.000 2.226 45 I HA -0.239 3.932 4.170 0.002 0.000 0.245 45 I C 2.303 178.458 176.117 0.062 0.000 1.100 45 I CA 2.137 63.469 61.300 0.055 0.000 1.374 45 I CB -0.324 37.691 38.000 0.025 0.000 1.057 45 I HN 0.597 nan 8.210 nan 0.000 0.413 46 Y N 0.900 121.176 120.300 -0.040 0.000 2.151 46 Y HA -0.320 4.232 4.550 0.002 0.000 0.284 46 Y C 2.107 177.863 175.900 -0.241 0.000 1.166 46 Y CA 1.846 59.849 58.100 -0.162 0.000 1.163 46 Y CB -0.203 38.105 38.460 -0.253 0.000 0.974 46 Y HN -0.007 nan 8.280 nan 0.000 0.511 47 F N -0.685 119.357 119.950 0.153 0.000 2.317 47 F HA -0.072 4.457 4.527 0.002 0.000 0.293 47 F C 2.245 178.035 175.800 -0.016 0.000 1.085 47 F CA 1.045 59.087 58.000 0.069 0.000 1.390 47 F CB -0.248 38.811 39.000 0.098 0.000 1.077 47 F HN 0.004 nan 8.300 nan 0.000 0.517 48 Q N -0.479 119.412 119.800 0.151 0.000 2.384 48 Q HA 0.068 4.409 4.340 0.002 0.000 0.207 48 Q C -0.096 175.912 176.000 0.014 0.000 0.904 48 Q CA 0.343 56.186 55.803 0.068 0.000 0.933 48 Q CB 0.093 28.858 28.738 0.046 0.000 1.077 48 Q HN 0.278 nan 8.270 nan 0.000 0.522 52 D N -0.311 120.100 120.400 0.018 0.000 2.117 52 D HA -0.090 4.551 4.640 0.002 0.000 0.197 52 D C 0.539 176.853 176.300 0.024 0.000 0.987 52 D CA 1.396 55.408 54.000 0.021 0.000 0.829 52 D CB -0.220 40.591 40.800 0.018 0.000 0.961 52 D HN 0.526 nan 8.370 nan 0.000 0.460 53 D N 0.758 121.172 120.400 0.024 0.000 2.117 53 D HA -0.127 4.514 4.640 0.002 0.000 0.197 53 D C 1.954 178.275 176.300 0.034 0.000 0.987 53 D CA 0.776 54.792 54.000 0.027 0.000 0.829 53 D CB -0.211 40.604 40.800 0.026 0.000 0.961 53 D HN 0.401 nan 8.370 nan 0.000 0.460 54 E N 0.492 120.714 120.200 0.036 0.000 2.051 54 E HA -0.135 4.216 4.350 0.002 0.000 0.192 54 E C 2.274 178.903 176.600 0.048 0.000 0.991 54 E CA 0.720 57.147 56.400 0.045 0.000 0.799 54 E CB 0.011 29.737 29.700 0.043 0.000 0.748 54 E HN 0.204 nan 8.360 nan 0.000 0.449 55 R N 0.371 120.895 120.500 0.040 0.000 2.091 55 R HA -0.141 4.200 4.340 0.002 0.000 0.238 55 R C 2.447 178.769 176.300 0.038 0.000 1.136 55 R CA 1.296 57.420 56.100 0.040 0.000 0.959 55 R CB -0.470 29.849 30.300 0.032 0.000 0.856 55 R HN 0.056 nan 8.270 nan 0.000 0.437 56 V N 0.993 120.927 119.914 0.033 0.000 2.295 56 V HA -0.253 3.868 4.120 0.002 0.000 0.246 56 V C 2.448 178.563 176.094 0.035 0.000 1.049 56 V CA 1.982 64.299 62.300 0.030 0.000 1.024 56 V CB -0.769 31.070 31.823 0.026 0.000 0.648 56 V HN 0.439 nan 8.190 nan 0.000 0.447 57 A N -0.198 122.647 122.820 0.042 0.000 1.908 57 A HA -0.211 4.111 4.320 0.002 0.000 0.218 57 A C 2.169 179.788 177.584 0.059 0.000 1.181 57 A CA 2.163 54.230 52.037 0.050 0.000 0.627 57 A CB -0.581 18.455 19.000 0.060 0.000 0.818 57 A HN 0.449 nan 8.150 nan 0.000 0.445 58 L N 0.173 121.437 121.223 0.069 0.000 2.017 58 L HA -0.035 4.306 4.340 0.002 0.000 0.208 58 L C 1.471 178.374 176.870 0.054 0.000 1.073 58 L CA 1.964 56.853 54.840 0.081 0.000 0.745 58 L CB -1.281 40.837 42.059 0.098 0.000 0.894 58 L HN 0.346 nan 8.230 nan 0.000 0.432 64 N N 1.697 120.390 118.700 -0.012 0.000 2.521 64 N HA -0.040 4.702 4.740 0.002 0.000 0.188 64 N C 1.756 177.252 175.510 -0.024 0.000 1.146 64 N CA 1.282 54.324 53.050 -0.013 0.000 0.893 64 N CB 0.186 38.670 38.487 -0.006 0.000 0.975 64 N HN 0.756 nan 8.380 nan 0.000 0.451 65 S N -1.443 114.237 115.700 -0.033 0.000 2.522 65 S HA 0.162 4.633 4.470 0.002 0.000 0.227 65 S C 1.091 175.664 174.600 -0.044 0.000 0.986 65 S CA 0.473 58.644 58.200 -0.048 0.000 0.929 65 S CB 0.349 63.511 63.200 -0.063 0.000 0.769 65 S HN 0.266 nan 8.310 nan 0.000 0.529 66 G N 0.216 108.996 108.800 -0.035 0.000 2.976 66 G HA2 0.484 4.446 3.960 0.002 0.000 0.276 66 G HA3 0.484 4.446 3.960 0.002 0.000 0.276 66 G C -1.571 173.314 174.900 -0.025 0.000 1.207 66 G CA -0.605 44.475 45.100 -0.033 0.000 0.803 66 G HN 0.159 nan 8.290 nan 0.000 0.572 70 D N 6.746 127.169 120.400 0.038 0.000 2.359 70 D HA 0.476 5.117 4.640 0.002 0.000 0.230 70 D C 0.222 176.560 176.300 0.063 0.000 1.118 70 D CA -0.137 53.888 54.000 0.041 0.000 0.844 70 D CB 0.941 41.760 40.800 0.031 0.000 1.059 70 D HN 0.501 nan 8.370 nan 0.000 0.493 71 L N 2.928 124.189 121.223 0.064 0.000 2.741 71 L HA 0.089 4.430 4.340 0.002 0.000 0.237 71 L C 1.935 178.829 176.870 0.040 0.000 1.178 71 L CA -0.114 54.770 54.840 0.074 0.000 0.973 71 L CB -0.086 42.025 42.059 0.087 0.000 1.255 71 L HN 0.352 nan 8.230 nan 0.000 0.498 72 S N -1.550 114.169 115.700 0.032 0.000 2.442 72 S HA -0.151 4.320 4.470 0.002 0.000 0.236 72 S C 1.210 175.818 174.600 0.013 0.000 1.007 72 S CA 0.949 59.160 58.200 0.019 0.000 0.965 72 S CB -0.159 63.051 63.200 0.017 0.000 0.773 72 S HN 0.383 nan 8.310 nan 0.000 0.504 73 D N 1.251 121.661 120.400 0.017 0.000 2.355 73 D HA 0.237 4.879 4.640 0.002 0.000 0.218 73 D C 0.278 176.575 176.300 -0.005 0.000 1.004 73 D CA 0.225 54.230 54.000 0.009 0.000 0.880 73 D CB -0.076 40.734 40.800 0.016 0.000 0.911 73 D HN 0.490 nan 8.370 nan 0.000 0.528 74 I N 1.485 122.048 120.570 -0.012 0.000 2.352 74 I HA 0.054 4.226 4.170 0.002 0.000 0.290 74 I C 0.812 176.912 176.117 -0.029 0.000 1.036 74 I CA -0.549 60.728 61.300 -0.039 0.000 1.336 74 I CB 0.991 38.950 38.000 -0.069 0.000 1.407 74 I HN -0.345 nan 8.210 nan 0.000 0.497 75 K N 5.240 125.622 120.400 -0.031 0.000 2.326 75 K HA 0.466 4.788 4.320 0.002 0.000 0.275 75 K C 0.456 177.042 176.600 -0.024 0.000 1.018 75 K CA 0.611 56.885 56.287 -0.022 0.000 0.962 75 K CB 0.649 33.137 32.500 -0.020 0.000 0.953 75 K HN 0.886 nan 8.250 nan 0.000 0.475 76 G N 0.798 109.588 108.800 -0.016 0.000 2.660 76 G HA2 -0.213 3.748 3.960 0.002 0.000 0.247 76 G HA3 -0.213 3.748 3.960 0.002 0.000 0.247 76 G C -1.145 173.748 174.900 -0.012 0.000 1.328 76 G CA -0.501 44.590 45.100 -0.015 0.000 0.884 76 G HN 0.544 nan 8.290 nan 0.000 0.531 77 V N 0.962 120.869 119.914 -0.011 0.000 2.364 77 V HA 0.490 4.611 4.120 0.002 0.000 0.272 77 V C 0.248 176.337 176.094 -0.009 0.000 1.036 77 V CA -0.387 61.909 62.300 -0.007 0.000 0.880 77 V CB 1.253 33.073 31.823 -0.005 0.000 0.991 77 V HN 0.612 nan 8.190 nan 0.000 0.460 78 K N 4.213 124.611 120.400 -0.003 0.000 2.284 78 K HA 0.490 4.811 4.320 0.002 0.000 0.287 78 K C -0.620 175.983 176.600 0.005 0.000 1.081 78 K CA -0.027 56.259 56.287 -0.001 0.000 0.910 78 K CB 1.238 33.744 32.500 0.010 0.000 1.088 78 K HN 0.489 nan 8.250 nan 0.000 0.478 79 V N 2.596 122.510 119.914 -0.000 0.000 2.483 79 V HA 0.346 4.468 4.120 0.002 0.000 0.295 79 V C -0.365 175.733 176.094 0.007 0.000 1.035 79 V CA -0.797 61.504 62.300 0.002 0.000 0.896 79 V CB 1.768 33.588 31.823 -0.005 0.000 0.986 79 V HN 0.628 nan 8.190 nan 0.000 0.447 80 D N 2.799 123.209 120.400 0.016 0.000 2.481 80 D HA 0.363 5.004 4.640 0.002 0.000 0.244 80 D C -0.768 175.549 176.300 0.028 0.000 1.057 80 D CA -0.573 53.442 54.000 0.024 0.000 0.848 80 D CB 2.049 42.873 40.800 0.039 0.000 1.388 80 D HN 0.391 nan 8.370 nan 0.000 0.475 81 K N 2.210 122.624 120.400 0.024 0.000 2.159 81 K HA 0.289 4.610 4.320 0.002 0.000 0.266 81 K C -1.434 175.199 176.600 0.056 0.000 0.975 81 K CA -0.530 55.772 56.287 0.024 0.000 0.865 81 K CB 0.978 33.471 32.500 -0.012 0.000 1.087 81 K HN 0.622 nan 8.250 nan 0.000 0.446 82 H N 0.469 119.530 119.070 -0.016 0.000 2.529 82 H HA 0.308 4.865 4.556 0.002 0.000 0.348 82 H C -1.392 173.927 175.328 -0.014 0.000 1.079 82 H CA -0.254 55.784 56.048 -0.018 0.000 1.198 82 H CB 1.565 31.316 29.762 -0.018 0.000 1.521 82 H HN 0.493 nan 8.280 nan 0.000 0.514 83 S N 2.570 117.919 115.700 -0.586 0.000 2.451 83 S HA 0.149 4.620 4.470 0.002 0.000 0.301 83 S C 1.221 175.512 174.600 -0.516 0.000 1.116 83 S CA -0.032 57.945 58.200 -0.372 0.000 1.093 83 S CB 0.785 63.852 63.200 -0.223 0.000 1.017 83 S HN 0.882 nan 8.310 nan 0.000 0.482 84 T N 1.758 116.233 114.554 -0.130 0.000 2.977 84 T HA 0.360 4.711 4.350 0.002 0.000 0.271 84 T C 1.106 175.788 174.700 -0.029 0.000 1.105 84 T CA 0.655 62.766 62.100 0.018 0.000 1.116 84 T CB -0.896 68.076 68.868 0.174 0.000 0.878 84 T HN 1.695 nan 8.240 nan 0.000 0.509 85 G N -1.275 107.490 108.800 -0.058 0.000 2.484 85 G HA2 0.475 4.436 3.960 0.002 0.000 0.685 85 G HA3 0.475 4.436 3.960 0.002 0.000 0.685 85 G C -0.339 174.565 174.900 0.006 0.000 1.294 85 G CA -0.554 44.516 45.100 -0.050 0.000 0.879 85 G HN 1.501 nan 8.290 nan 0.000 0.646 86 G N -1.405 107.401 108.800 0.011 0.000 2.473 86 G HA2 0.619 4.580 3.960 0.002 0.000 0.298 86 G HA3 0.619 4.580 3.960 0.002 0.000 0.298 86 G C -0.616 174.312 174.900 0.047 0.000 1.575 86 G CA 0.189 45.314 45.100 0.042 0.000 0.846 86 G HN 1.682 nan 8.290 nan 0.000 0.585 87 V N 1.539 121.495 119.914 0.071 0.000 2.557 87 V HA 0.382 4.503 4.120 0.002 0.000 0.301 87 V C 1.783 177.888 176.094 0.019 0.000 1.026 87 V CA 2.205 64.540 62.300 0.059 0.000 1.137 87 V CB 0.639 32.479 31.823 0.028 0.000 0.917 87 V HN 2.488 nan 8.190 nan 0.000 0.484 88 G N 4.283 113.090 108.800 0.011 0.000 2.179 88 G HA2 -0.246 3.715 3.960 0.002 0.000 0.260 88 G HA3 -0.246 3.715 3.960 0.002 0.000 0.260 88 G C 0.154 175.045 174.900 -0.016 0.000 0.977 88 G CA 0.182 45.278 45.100 -0.007 0.000 0.641 88 G HN 0.809 nan 8.290 nan 0.000 0.533 89 D N 1.447 121.839 120.400 -0.014 0.000 2.479 89 D HA 0.363 5.005 4.640 0.002 0.000 0.253 89 D C 1.565 177.841 176.300 -0.039 0.000 1.278 89 D CA 1.050 55.033 54.000 -0.029 0.000 1.145 89 D CB -0.050 40.731 40.800 -0.031 0.000 1.118 89 D HN 0.321 nan 8.370 nan 0.000 0.513 90 T N -0.355 114.171 114.554 -0.046 0.000 3.264 90 T HA 0.035 4.386 4.350 0.002 0.000 0.257 90 T C 1.528 176.183 174.700 -0.076 0.000 0.976 90 T CA 0.279 62.346 62.100 -0.056 0.000 0.908 90 T CB -0.139 68.697 68.868 -0.054 0.000 1.082 90 T HN 0.259 nan 8.240 nan 0.000 0.567 91 T N -1.704 112.806 114.554 -0.073 0.000 2.851 91 T HA -0.080 4.271 4.350 0.002 0.000 0.262 91 T C 1.982 176.624 174.700 -0.098 0.000 1.043 91 T CA 1.445 63.495 62.100 -0.083 0.000 1.140 91 T CB -1.095 67.730 68.868 -0.071 0.000 0.872 91 T HN 0.310 nan 8.240 nan 0.000 0.446 92 T N 2.549 117.051 114.554 -0.086 0.000 2.759 92 T HA 0.065 4.416 4.350 0.002 0.000 0.269 92 T C 1.841 176.468 174.700 -0.123 0.000 1.042 92 T CA 1.205 63.251 62.100 -0.089 0.000 1.140 92 T CB -0.572 68.258 68.868 -0.062 0.000 0.864 92 T HN 0.310 nan 8.240 nan 0.000 0.455 93 L N 0.492 121.637 121.223 -0.130 0.000 2.083 93 L HA -0.088 4.253 4.340 0.002 0.000 0.209 93 L C 2.540 179.200 176.870 -0.351 0.000 1.083 93 L CA 0.948 55.672 54.840 -0.193 0.000 0.752 93 L CB -0.550 41.416 42.059 -0.155 0.000 0.899 93 L HN 0.189 nan 8.230 nan 0.000 0.433 94 V N -0.552 119.197 119.914 -0.275 0.000 2.379 94 V HA -0.177 3.945 4.120 0.002 0.000 0.243 94 V C 2.292 178.246 176.094 -0.232 0.000 1.035 94 V CA 1.024 63.152 62.300 -0.286 0.000 1.035 94 V CB -0.207 31.500 31.823 -0.192 0.000 0.673 94 V HN 0.284 nan 8.190 nan 0.000 0.457 95 L N 0.364 121.483 121.223 -0.173 0.000 2.079 95 L HA -0.183 4.158 4.340 0.002 0.000 0.210 95 L C 2.739 179.519 176.870 -0.150 0.000 1.081 95 L CA 1.565 56.324 54.840 -0.136 0.000 0.752 95 L CB -0.726 41.271 42.059 -0.103 0.000 0.896 95 L HN 0.376 nan 8.230 nan 0.000 0.433 96 A N 0.712 123.418 122.820 -0.190 0.000 1.851 96 A HA -0.139 4.183 4.320 0.002 0.000 0.216 96 A C 0.009 177.459 177.584 -0.223 0.000 1.195 96 A CA 1.961 53.863 52.037 -0.225 0.000 0.622 96 A CB -1.908 16.898 19.000 -0.324 0.000 0.831 96 A HN 0.308 nan 8.150 nan 0.000 0.444 97 P HA -0.109 nan 4.420 nan 0.000 0.217 97 P C 1.712 178.960 177.300 -0.087 0.000 1.151 97 P CA 0.973 64.008 63.100 -0.107 0.000 0.828 97 P CB -0.169 31.511 31.700 -0.033 0.000 0.788 98 L N 0.298 121.450 121.223 -0.118 0.000 1.989 98 L HA -0.136 4.206 4.340 0.002 0.000 0.211 98 L C 2.512 179.342 176.870 -0.067 0.000 1.071 98 L CA 1.895 56.684 54.840 -0.086 0.000 0.749 98 L CB -1.394 40.605 42.059 -0.099 0.000 0.890 98 L HN -0.221 nan 8.230 nan 0.000 0.431 99 V N -0.126 119.743 119.914 -0.075 0.000 2.358 99 V HA -0.250 3.872 4.120 0.002 0.000 0.246 99 V C 2.778 178.840 176.094 -0.052 0.000 1.047 99 V CA 1.505 63.769 62.300 -0.060 0.000 1.035 99 V CB -1.178 30.608 31.823 -0.063 0.000 0.658 99 V HN 0.617 nan 8.190 nan 0.000 0.452 100 A N 0.060 122.843 122.820 -0.062 0.000 1.948 100 A HA -0.183 4.138 4.320 0.002 0.000 0.220 100 A C 2.332 179.899 177.584 -0.029 0.000 1.177 100 A CA 2.144 54.151 52.037 -0.049 0.000 0.636 100 A CB -0.685 18.280 19.000 -0.059 0.000 0.815 100 A HN 0.607 nan 8.150 nan 0.000 0.449 101 A N -0.329 122.476 122.820 -0.026 0.000 2.119 101 A HA 0.154 4.475 4.320 0.002 0.000 0.217 101 A C 1.741 179.316 177.584 -0.015 0.000 1.153 101 A CA 1.422 53.451 52.037 -0.013 0.000 0.692 101 A CB -0.705 18.289 19.000 -0.010 0.000 0.799 101 A HN 1.167 nan 8.150 nan 0.000 0.458 102 V N -4.114 115.786 119.914 -0.022 0.000 3.249 102 V HA 0.336 4.457 4.120 0.002 0.000 0.338 102 V C 0.250 176.333 176.094 -0.019 0.000 1.363 102 V CA 0.635 62.923 62.300 -0.020 0.000 1.205 102 V CB -0.434 31.376 31.823 -0.022 0.000 1.164 102 V HN 0.395 nan 8.190 nan 0.000 0.458 103 D N -0.934 119.454 120.400 -0.020 0.000 3.110 103 D HA -0.147 4.494 4.640 0.002 0.000 0.214 103 D C -0.151 176.135 176.300 -0.024 0.000 1.112 103 D CA 0.965 54.953 54.000 -0.020 0.000 0.927 103 D CB -1.393 39.398 40.800 -0.015 0.000 1.095 103 D HN 0.475 nan 8.370 nan 0.000 0.429 104 V N 1.687 121.583 119.914 -0.029 0.000 2.383 104 V HA 0.430 4.551 4.120 0.002 0.000 0.275 104 V C -1.835 174.234 176.094 -0.041 0.000 1.036 104 V CA -1.198 61.082 62.300 -0.032 0.000 0.889 104 V CB 1.584 33.388 31.823 -0.032 0.000 0.985 104 V HN -0.001 nan 8.190 nan 0.000 0.459 105 P HA 0.129 nan 4.420 nan 0.000 0.271 105 P C -0.595 176.669 177.300 -0.060 0.000 1.233 105 P CA 0.055 63.120 63.100 -0.059 0.000 0.764 105 P CB 0.830 32.495 31.700 -0.060 0.000 0.825 106 V N 3.836 123.704 119.914 -0.076 0.000 2.277 106 V HA 0.415 4.537 4.120 0.002 0.000 0.269 106 V C 0.747 176.799 176.094 -0.070 0.000 1.036 106 V CA -0.603 61.657 62.300 -0.067 0.000 0.821 106 V CB 0.679 32.445 31.823 -0.095 0.000 1.052 106 V HN 0.622 nan 8.190 nan 0.000 0.462 107 A N 4.695 127.497 122.820 -0.030 0.000 2.880 107 A HA 0.636 4.957 4.320 0.002 0.000 0.328 107 A C 0.118 177.902 177.584 0.334 0.000 1.440 107 A CA -0.402 51.641 52.037 0.010 0.000 1.068 107 A CB 0.118 19.108 19.000 -0.017 0.000 1.163 107 A HN 0.651 nan 8.150 nan 0.000 0.510 111 G N -0.320 108.502 108.800 0.037 0.000 2.682 111 G HA2 0.641 4.602 3.960 0.002 0.000 0.303 111 G HA3 0.641 4.602 3.960 0.002 0.000 0.303 111 G C -0.774 174.146 174.900 0.034 0.000 1.341 111 G CA -0.553 44.564 45.100 0.028 0.000 0.784 111 G HN 0.533 nan 8.290 nan 0.000 0.497 112 R N -1.005 119.511 120.500 0.025 0.000 1.756 112 R HA 0.684 5.026 4.340 0.002 0.000 0.130 112 R C 1.075 177.381 176.300 0.010 0.000 2.102 112 R CA 0.467 56.582 56.100 0.025 0.000 1.775 112 R CB -0.284 30.034 30.300 0.029 0.000 1.379 112 R HN 1.579 nan 8.270 nan 0.000 0.484 113 G N 0.686 109.489 108.800 0.005 0.000 2.582 113 G HA2 -0.162 3.799 3.960 0.002 0.000 0.222 113 G HA3 -0.162 3.799 3.960 0.002 0.000 0.222 113 G C -0.885 174.009 174.900 -0.009 0.000 1.311 113 G CA -0.785 44.312 45.100 -0.005 0.000 0.915 113 G HN 0.183 nan 8.290 nan 0.000 0.528 114 L N 0.621 121.832 121.223 -0.021 0.000 2.334 114 L HA 0.851 5.192 4.340 0.002 0.000 0.270 114 L C 1.022 177.859 176.870 -0.055 0.000 1.018 114 L CA -0.077 54.746 54.840 -0.027 0.000 0.811 114 L CB 1.433 43.478 42.059 -0.024 0.000 1.271 114 L HN 2.251 nan 8.230 nan 0.000 0.443 115 G N -0.932 107.824 108.800 -0.073 0.000 2.369 115 G HA2 -0.021 3.940 3.960 0.002 0.000 0.307 115 G HA3 -0.021 3.940 3.960 0.002 0.000 0.307 115 G C -0.091 174.759 174.900 -0.083 0.000 1.327 115 G CA -0.709 44.298 45.100 -0.155 0.000 0.963 115 G HN 0.582 nan 8.290 nan 0.000 0.590 116 H N -0.190 118.882 119.070 0.002 0.000 2.387 116 H HA 0.045 4.602 4.556 0.002 0.000 0.299 116 H C 1.953 177.281 175.328 0.001 0.000 1.090 116 H CA 2.231 58.280 56.048 0.002 0.000 1.332 116 H CB -0.145 29.616 29.762 -0.001 0.000 1.386 116 H HN 0.870 nan 8.280 nan 0.000 0.516 117 T N -2.723 111.898 114.554 0.112 0.000 2.864 117 T HA 0.603 4.955 4.350 0.002 0.000 0.289 117 T C 0.745 175.462 174.700 0.028 0.000 1.082 117 T CA -0.535 61.601 62.100 0.059 0.000 1.009 117 T CB 2.247 71.143 68.868 0.047 0.000 1.234 117 T HN 0.202 nan 8.240 nan 0.000 0.526 118 G N -0.783 108.031 108.800 0.023 0.000 2.667 118 G HA2 0.488 4.450 3.960 0.002 0.000 0.250 118 G HA3 0.488 4.450 3.960 0.002 0.000 0.250 118 G C 0.501 175.408 174.900 0.012 0.000 1.212 118 G CA -0.323 44.788 45.100 0.018 0.000 0.874 118 G HN 0.989 nan 8.290 nan 0.000 0.561 119 G N -1.515 107.294 108.800 0.014 0.000 2.580 119 G HA2 0.372 4.333 3.960 0.002 0.000 0.278 119 G HA3 0.372 4.333 3.960 0.002 0.000 0.278 119 G C 1.153 176.067 174.900 0.024 0.000 1.212 119 G CA 0.410 45.517 45.100 0.012 0.000 0.939 119 G HN 0.511 nan 8.290 nan 0.000 0.513 120 T N 0.557 115.127 114.554 0.025 0.000 2.699 120 T HA -0.168 4.183 4.350 0.002 0.000 0.268 120 T C 2.386 177.124 174.700 0.064 0.000 1.036 120 T CA 1.358 63.480 62.100 0.036 0.000 1.147 120 T CB -0.239 68.653 68.868 0.040 0.000 0.862 120 T HN 0.364 nan 8.240 nan 0.000 0.446 121 I N 0.981 121.607 120.570 0.093 0.000 2.315 121 I HA -0.146 4.025 4.170 0.002 0.000 0.248 121 I C 2.324 178.512 176.117 0.119 0.000 1.117 121 I CA 1.048 62.438 61.300 0.150 0.000 1.404 121 I CB -0.345 37.755 38.000 0.167 0.000 1.071 121 I HN 0.178 nan 8.210 nan 0.000 0.419 122 D N 1.305 121.751 120.400 0.076 0.000 2.117 122 D HA -0.178 4.463 4.640 0.002 0.000 0.197 122 D C 2.144 178.469 176.300 0.041 0.000 0.987 122 D CA 1.342 55.378 54.000 0.059 0.000 0.829 122 D CB -0.114 40.710 40.800 0.040 0.000 0.961 122 D HN 0.365 nan 8.370 nan 0.000 0.460 123 K N 0.374 120.789 120.400 0.024 0.000 2.057 123 K HA -0.035 4.287 4.320 0.002 0.000 0.207 123 K C 2.366 178.950 176.600 -0.026 0.000 1.049 123 K CA 0.520 56.810 56.287 0.005 0.000 0.931 123 K CB -0.113 32.390 32.500 0.006 0.000 0.714 123 K HN 0.128 nan 8.250 nan 0.000 0.440 124 L N 1.095 122.272 121.223 -0.077 0.000 2.201 124 L HA -0.142 4.199 4.340 0.002 0.000 0.212 124 L C 1.805 178.538 176.870 -0.229 0.000 1.105 124 L CA 1.062 55.724 54.840 -0.296 0.000 0.775 124 L CB -0.244 41.418 42.059 -0.661 0.000 0.913 124 L HN 0.219 nan 8.230 nan 0.000 0.440 125 E N 0.095 120.306 120.200 0.019 0.000 2.516 125 E HA -0.098 4.253 4.350 0.002 0.000 0.199 125 E C 2.094 178.731 176.600 0.062 0.000 1.069 125 E CA 0.496 56.976 56.400 0.134 0.000 0.876 125 E CB 0.051 29.846 29.700 0.159 0.000 0.843 125 E HN 0.457 nan 8.360 nan 0.000 0.530 126 A N 1.012 123.839 122.820 0.012 0.000 2.070 126 A HA -0.101 4.221 4.320 0.002 0.000 0.220 126 A C 1.193 178.780 177.584 0.004 0.000 1.159 126 A CA 0.572 52.613 52.037 0.007 0.000 0.656 126 A CB -0.279 18.719 19.000 -0.003 0.000 0.800 126 A HN 0.124 nan 8.150 nan 0.000 0.453 127 I N 1.627 122.189 120.570 -0.014 0.000 2.352 127 I HA 0.080 4.251 4.170 0.002 0.000 0.290 127 I C -0.736 175.409 176.117 0.047 0.000 1.036 127 I CA -0.773 60.520 61.300 -0.012 0.000 1.336 127 I CB 0.688 38.636 38.000 -0.086 0.000 1.407 127 I HN 0.051 nan 8.210 nan 0.000 0.497 128 D N 5.710 126.131 120.400 0.035 0.000 2.586 128 D HA 0.106 4.747 4.640 0.002 0.000 0.234 128 D C 1.143 177.479 176.300 0.060 0.000 1.132 128 D CA 1.458 55.484 54.000 0.043 0.000 0.860 128 D CB 0.899 41.713 40.800 0.024 0.000 1.159 128 D HN 0.914 nan 8.370 nan 0.000 0.490 129 G N 2.415 111.259 108.800 0.073 0.000 2.299 129 G HA2 -0.305 3.657 3.960 0.002 0.000 0.237 129 G HA3 -0.305 3.657 3.960 0.002 0.000 0.237 129 G C 0.433 175.410 174.900 0.128 0.000 1.027 129 G CA -0.044 45.104 45.100 0.080 0.000 0.619 129 G HN 0.506 nan 8.290 nan 0.000 0.513 130 F N 3.971 123.911 119.950 -0.017 0.000 2.607 130 F HA 0.514 5.042 4.527 0.002 0.000 0.374 130 F C 0.825 176.631 175.800 0.009 0.000 1.104 130 F CA 0.811 58.762 58.000 -0.082 0.000 1.296 130 F CB 0.267 39.181 39.000 -0.143 0.000 1.085 130 F HN 0.685 nan 8.300 nan 0.000 0.584 131 H N 1.766 120.189 119.070 -1.078 0.000 3.014 131 H HA 0.502 5.059 4.556 0.002 0.000 0.337 131 H C -0.983 173.875 175.328 -0.784 0.000 1.320 131 H CA -0.734 54.923 56.048 -0.651 0.000 1.128 131 H CB 0.848 30.422 29.762 -0.313 0.000 1.862 131 H HN 0.340 nan 8.280 nan 0.000 0.536 132 V N -1.605 118.127 119.914 -0.305 0.000 3.043 132 V HA 0.338 4.460 4.120 0.002 0.000 0.357 132 V C -0.099 175.991 176.094 -0.007 0.000 1.372 132 V CA -0.359 61.829 62.300 -0.186 0.000 1.214 132 V CB 0.142 31.946 31.823 -0.031 0.000 1.224 132 V HN 0.691 nan 8.190 nan 0.000 0.507 133 E N 3.100 123.408 120.200 0.181 0.000 2.515 133 E HA 0.341 4.693 4.350 0.002 0.000 0.315 133 E C 0.188 176.844 176.600 0.095 0.000 1.523 133 E CA 0.144 56.607 56.400 0.105 0.000 1.704 133 E CB 0.161 29.877 29.700 0.028 0.000 1.395 133 E HN 0.921 nan 8.360 nan 0.000 0.490 134 I N -1.814 118.788 120.570 0.052 0.000 2.562 134 I HA 0.398 4.569 4.170 0.002 0.000 0.301 134 I C 0.202 176.340 176.117 0.034 0.000 1.003 134 I CA -1.279 60.054 61.300 0.056 0.000 1.127 134 I CB 1.534 39.574 38.000 0.066 0.000 1.304 134 I HN -0.230 nan 8.210 nan 0.000 0.446 135 D N 3.211 123.636 120.400 0.042 0.000 2.433 135 D HA 0.127 4.768 4.640 0.002 0.000 0.255 135 D C 0.623 176.962 176.300 0.063 0.000 1.226 135 D CA -0.249 53.770 54.000 0.030 0.000 1.015 135 D CB 0.719 41.533 40.800 0.024 0.000 1.091 135 D HN 0.720 nan 8.370 nan 0.000 0.527 136 E N -0.394 119.836 120.200 0.050 0.000 2.038 136 E HA -0.217 4.134 4.350 0.002 0.000 0.195 136 E C 1.998 178.681 176.600 0.139 0.000 1.000 136 E CA 1.800 58.254 56.400 0.091 0.000 0.803 136 E CB -0.306 29.427 29.700 0.055 0.000 0.750 136 E HN 0.586 nan 8.360 nan 0.000 0.448 137 A N 0.572 123.445 122.820 0.088 0.000 1.972 137 A HA -0.159 4.163 4.320 0.002 0.000 0.219 137 A C 2.317 179.951 177.584 0.084 0.000 1.169 137 A CA 1.772 53.853 52.037 0.074 0.000 0.635 137 A CB -0.668 18.360 19.000 0.046 0.000 0.810 137 A HN 0.188 nan 8.150 nan 0.000 0.446 138 T N -0.904 113.708 114.554 0.097 0.000 2.812 138 T HA -0.078 4.273 4.350 0.002 0.000 0.264 138 T C 1.599 176.383 174.700 0.140 0.000 1.042 138 T CA 1.357 63.514 62.100 0.094 0.000 1.140 138 T CB -0.384 68.533 68.868 0.081 0.000 0.870 138 T HN 0.473 nan 8.240 nan 0.000 0.445 139 F N 2.151 122.111 119.950 0.018 0.000 2.091 139 F HA -0.170 4.358 4.527 0.002 0.000 0.299 139 F C 2.224 178.042 175.800 0.029 0.000 1.103 139 F CA 0.981 58.998 58.000 0.028 0.000 1.228 139 F CB -0.725 38.292 39.000 0.027 0.000 0.984 139 F HN -0.091 nan 8.300 nan 0.000 0.477 140 V N 0.852 120.798 119.914 0.053 0.000 2.295 140 V HA -0.329 3.793 4.120 0.002 0.000 0.246 140 V C 2.510 178.558 176.094 -0.078 0.000 1.049 140 V CA 2.344 64.607 62.300 -0.062 0.000 1.024 140 V CB -0.820 31.024 31.823 0.035 0.000 0.648 140 V HN 0.371 nan 8.190 nan 0.000 0.447 141 K N -0.057 120.330 120.400 -0.021 0.000 2.026 141 K HA -0.172 4.149 4.320 0.002 0.000 0.208 141 K C 2.172 178.752 176.600 -0.033 0.000 1.048 141 K CA 1.656 57.932 56.287 -0.018 0.000 0.929 141 K CB -0.247 32.258 32.500 0.008 0.000 0.713 141 K HN 0.382 nan 8.250 nan 0.000 0.439 142 L N 0.699 121.901 121.223 -0.035 0.000 2.017 142 L HA -0.194 4.148 4.340 0.002 0.000 0.208 142 L C 2.423 179.250 176.870 -0.071 0.000 1.073 142 L CA 1.074 55.897 54.840 -0.028 0.000 0.745 142 L CB -0.390 41.675 42.059 0.011 0.000 0.894 142 L HN 0.081 nan 8.230 nan 0.000 0.432 143 V N -0.243 119.565 119.914 -0.178 0.000 2.427 143 V HA -0.230 3.892 4.120 0.002 0.000 0.248 143 V C 2.155 178.181 176.094 -0.113 0.000 1.051 143 V CA 1.612 63.795 62.300 -0.195 0.000 1.048 143 V CB -0.697 30.916 31.823 -0.350 0.000 0.666 143 V HN 0.472 nan 8.190 nan 0.000 0.456 144 N N 0.177 118.820 118.700 -0.095 0.000 2.244 144 N HA -0.136 4.605 4.740 0.002 0.000 0.183 144 N C 1.863 177.351 175.510 -0.036 0.000 1.016 144 N CA 1.318 54.333 53.050 -0.057 0.000 0.866 144 N CB -0.081 38.380 38.487 -0.043 0.000 0.980 144 N HN 0.616 nan 8.380 nan 0.000 0.430 145 E N -0.504 119.679 120.200 -0.029 0.000 2.190 145 E HA 0.040 4.392 4.350 0.002 0.000 0.191 145 E C 0.779 177.376 176.600 -0.004 0.000 0.978 145 E CA 0.459 56.852 56.400 -0.012 0.000 0.839 145 E CB 0.193 29.890 29.700 -0.005 0.000 0.787 145 E HN 0.168 nan 8.360 nan 0.000 0.473 146 N N -0.523 118.175 118.700 -0.003 0.000 2.159 146 N HA 0.020 4.761 4.740 0.002 0.000 0.217 146 N C -0.471 175.041 175.510 0.003 0.000 1.223 146 N CA 0.133 53.192 53.050 0.015 0.000 0.896 146 N CB 0.547 39.064 38.487 0.049 0.000 1.064 146 N HN -0.160 nan 8.380 nan 0.000 0.518 147 K N -0.885 119.499 120.400 -0.027 0.000 3.407 147 K HA -0.149 4.172 4.320 0.002 0.000 0.312 147 K C -0.937 175.627 176.600 -0.060 0.000 1.302 147 K CA 0.608 56.867 56.287 -0.047 0.000 0.931 147 K CB -2.042 30.437 32.500 -0.035 0.000 1.257 147 K HN 0.175 nan 8.250 nan 0.000 0.454 148 V N -1.393 118.498 119.914 -0.038 0.000 2.969 148 V HA 0.816 4.938 4.120 0.002 0.000 0.304 148 V C -1.682 174.447 176.094 0.059 0.000 1.192 148 V CA 0.155 62.424 62.300 -0.052 0.000 0.962 148 V CB 2.243 33.992 31.823 -0.123 0.000 1.045 148 V HN 0.435 nan 8.190 nan 0.000 0.428 149 A N 4.343 127.211 122.820 0.080 0.000 2.601 149 A HA 0.896 5.217 4.320 0.002 0.000 0.291 149 A C -1.967 175.912 177.584 0.492 0.000 1.075 149 A CA -0.421 51.817 52.037 0.335 0.000 0.671 149 A CB 2.061 21.143 19.000 0.137 0.000 1.277 149 A HN 1.409 nan 8.150 nan 0.000 0.417 150 V N 0.946 121.243 119.914 0.639 0.000 2.638 150 V HA 0.680 4.802 4.120 0.002 0.000 0.306 150 V C -0.183 176.101 176.094 0.317 0.000 1.052 150 V CA -0.341 62.264 62.300 0.508 0.000 0.885 150 V CB 1.540 33.701 31.823 0.563 0.000 0.999 150 V HN 1.464 nan 8.190 nan 0.000 0.424 151 V N 1.625 121.608 119.914 0.116 0.000 3.113 151 V HA 1.042 5.164 4.120 0.002 0.000 0.316 151 V C 0.549 176.623 176.094 -0.032 0.000 1.125 151 V CA -0.327 61.933 62.300 -0.066 0.000 1.026 151 V CB 1.617 33.223 31.823 -0.362 0.000 1.080 151 V HN 0.894 nan 8.190 nan 0.000 0.444 152 G N -0.036 108.740 108.800 -0.041 0.000 2.563 152 G HA2 0.416 4.377 3.960 0.002 0.000 0.283 152 G HA3 0.416 4.377 3.960 0.002 0.000 0.283 152 G C -0.346 174.521 174.900 -0.055 0.000 1.309 152 G CA -0.652 44.435 45.100 -0.021 0.000 1.022 152 G HN 0.749 nan 8.290 nan 0.000 0.501 153 Q N 0.025 119.804 119.800 -0.035 0.000 2.330 153 Q HA 0.104 4.446 4.340 0.002 0.000 0.279 153 Q C 1.104 177.070 176.000 -0.057 0.000 1.024 153 Q CA 0.051 55.828 55.803 -0.042 0.000 0.900 153 Q CB 1.032 29.753 28.738 -0.028 0.000 1.221 153 Q HN 0.649 nan 8.270 nan 0.000 0.396 154 S N 0.532 116.194 115.700 -0.065 0.000 2.606 154 S HA 0.214 4.686 4.470 0.002 0.000 0.257 154 S C 1.237 175.811 174.600 -0.045 0.000 1.327 154 S CA -0.221 57.942 58.200 -0.061 0.000 0.984 154 S CB 0.666 63.829 63.200 -0.061 0.000 0.941 154 S HN 0.709 nan 8.310 nan 0.000 0.576 155 G N -0.125 108.650 108.800 -0.041 0.000 2.511 155 G HA2 0.006 3.967 3.960 0.002 0.000 0.217 155 G HA3 0.006 3.967 3.960 0.002 0.000 0.217 155 G C 0.618 175.498 174.900 -0.033 0.000 1.133 155 G CA 0.279 45.358 45.100 -0.034 0.000 0.792 155 G HN 0.736 nan 8.290 nan 0.000 0.539 156 N N -0.890 117.790 118.700 -0.034 0.000 2.622 156 N HA 0.179 4.921 4.740 0.002 0.000 0.293 156 N C -1.046 174.444 175.510 -0.035 0.000 1.788 156 N CA -0.527 52.502 53.050 -0.035 0.000 0.860 156 N CB 0.094 38.560 38.487 -0.035 0.000 1.388 156 N HN 0.018 nan 8.380 nan 0.000 0.496 157 L N 1.834 123.037 121.223 -0.034 0.000 2.360 157 L HA 0.277 4.618 4.340 0.002 0.000 0.276 157 L C 0.493 177.343 176.870 -0.033 0.000 1.121 157 L CA 0.508 55.328 54.840 -0.033 0.000 0.845 157 L CB 0.282 42.322 42.059 -0.033 0.000 1.143 157 L HN 0.559 nan 8.230 nan 0.000 0.452 158 T N 2.555 117.090 114.554 -0.032 0.000 3.473 158 T HA -0.139 4.212 4.350 0.002 0.000 0.403 158 T C -1.389 173.292 174.700 -0.033 0.000 0.768 158 T CA 0.334 62.415 62.100 -0.031 0.000 2.009 158 T CB -1.638 67.213 68.868 -0.028 0.000 1.715 158 T HN 0.672 nan 8.240 nan 0.000 0.666 159 P HA -0.104 nan 4.420 nan 0.000 0.218 159 P C 1.754 179.015 177.300 -0.065 0.000 1.148 159 P CA 1.599 64.665 63.100 -0.056 0.000 0.822 159 P CB -0.295 31.362 31.700 -0.072 0.000 0.784 160 A N 0.202 122.984 122.820 -0.063 0.000 1.933 160 A HA -0.220 4.101 4.320 0.002 0.000 0.218 160 A C 2.170 179.769 177.584 0.025 0.000 1.175 160 A CA 2.206 54.211 52.037 -0.053 0.000 0.628 160 A CB -1.568 17.396 19.000 -0.060 0.000 0.814 160 A HN 0.199 nan 8.150 nan 0.000 0.444 161 D N -0.811 119.603 120.400 0.023 0.000 2.162 161 D HA -0.073 4.569 4.640 0.002 0.000 0.203 161 D C 1.928 178.281 176.300 0.088 0.000 0.967 161 D CA 1.235 55.272 54.000 0.061 0.000 0.840 161 D CB -0.079 40.735 40.800 0.022 0.000 0.972 161 D HN 0.408 nan 8.370 nan 0.000 0.482 162 K N 0.195 120.621 120.400 0.043 0.000 2.063 162 K HA -0.194 4.127 4.320 0.002 0.000 0.208 162 K C 2.138 178.791 176.600 0.090 0.000 1.048 162 K CA 1.142 57.465 56.287 0.059 0.000 0.928 162 K CB -0.086 32.421 32.500 0.011 0.000 0.713 162 K HN 0.099 nan 8.250 nan 0.000 0.442 163 K N 0.869 121.297 120.400 0.047 0.000 2.031 163 K HA -0.125 4.197 4.320 0.002 0.000 0.205 163 K C 2.171 178.895 176.600 0.207 0.000 1.049 163 K CA 0.808 57.120 56.287 0.040 0.000 0.939 163 K CB -0.065 32.331 32.500 -0.173 0.000 0.717 163 K HN -0.029 nan 8.250 nan 0.000 0.438 164 L N 0.684 122.079 121.223 0.287 0.000 2.093 164 L HA -0.145 4.197 4.340 0.002 0.000 0.208 164 L C 2.141 179.124 176.870 0.187 0.000 1.085 164 L CA 1.588 56.600 54.840 0.286 0.000 0.755 164 L CB -0.698 41.510 42.059 0.248 0.000 0.904 164 L HN 0.277 nan 8.230 nan 0.000 0.435 165 Y N -0.014 120.332 120.300 0.077 0.000 2.181 165 Y HA -0.185 4.367 4.550 0.002 0.000 0.288 165 Y C 2.339 178.263 175.900 0.040 0.000 1.146 165 Y CA 1.653 59.779 58.100 0.044 0.000 1.164 165 Y CB -0.477 37.990 38.460 0.012 0.000 0.982 165 Y HN 0.222 nan 8.280 nan 0.000 0.515 166 A N 0.106 122.934 122.820 0.014 0.000 1.902 166 A HA -0.188 4.133 4.320 0.002 0.000 0.217 166 A C 2.177 179.709 177.584 -0.086 0.000 1.181 166 A CA 1.771 53.774 52.037 -0.057 0.000 0.623 166 A CB -1.209 17.819 19.000 0.046 0.000 0.818 166 A HN 0.545 nan 8.150 nan 0.000 0.443 167 L N -0.209 121.014 121.223 0.001 0.000 2.046 167 L HA -0.109 4.232 4.340 0.002 0.000 0.208 167 L C 2.454 179.296 176.870 -0.048 0.000 1.077 167 L CA 1.921 56.772 54.840 0.017 0.000 0.747 167 L CB -0.556 41.566 42.059 0.106 0.000 0.896 167 L HN 0.346 nan 8.230 nan 0.000 0.432 168 R N -0.534 119.916 120.500 -0.082 0.000 2.103 168 R HA -0.209 4.133 4.340 0.002 0.000 0.242 168 R C 1.936 178.134 176.300 -0.169 0.000 1.142 168 R CA 1.634 57.672 56.100 -0.104 0.000 0.960 168 R CB -0.573 29.677 30.300 -0.083 0.000 0.858 168 R HN 0.387 nan 8.270 nan 0.000 0.439 169 D N -0.226 119.989 120.400 -0.308 0.000 2.310 169 D HA -0.089 4.553 4.640 0.002 0.000 0.212 169 D C 1.194 177.413 176.300 -0.136 0.000 0.965 169 D CA 0.748 54.580 54.000 -0.280 0.000 0.879 169 D CB 0.405 40.959 40.800 -0.410 0.000 0.921 169 D HN 0.199 nan 8.370 nan 0.000 0.510 170 V N -2.687 117.168 119.914 -0.098 0.000 3.276 170 V HA 0.354 4.475 4.120 0.002 0.000 0.319 170 V C 0.855 176.927 176.094 -0.038 0.000 1.427 170 V CA 0.667 62.935 62.300 -0.053 0.000 1.102 170 V CB 0.070 31.874 31.823 -0.032 0.000 1.020 170 V HN 0.175 nan 8.190 nan 0.000 0.456 171 T N -4.140 110.385 114.554 -0.050 0.000 3.332 171 T HA 0.489 4.840 4.350 0.002 0.000 0.304 171 T C 1.355 176.015 174.700 -0.068 0.000 0.971 171 T CA 0.605 62.681 62.100 -0.041 0.000 0.954 171 T CB 0.211 69.065 68.868 -0.024 0.000 1.175 171 T HN 1.592 nan 8.240 nan 0.000 0.519 172 G N 1.920 110.671 108.800 -0.083 0.000 2.147 172 G HA2 -0.273 3.688 3.960 0.002 0.000 0.244 172 G HA3 -0.273 3.688 3.960 0.002 0.000 0.244 172 G C 0.527 175.316 174.900 -0.185 0.000 1.005 172 G CA 0.663 45.684 45.100 -0.131 0.000 0.713 172 G HN 1.333 nan 8.290 nan 0.000 0.515 173 T N -3.316 111.187 114.554 -0.085 0.000 3.288 173 T HA 0.518 4.870 4.350 0.002 0.000 0.293 173 T C 1.738 176.492 174.700 0.090 0.000 1.008 173 T CA 0.714 62.815 62.100 0.001 0.000 0.929 173 T CB 0.892 69.766 68.868 0.011 0.000 1.152 173 T HN 0.275 nan 8.240 nan 0.000 0.517 174 V N 1.645 121.605 119.914 0.077 0.000 2.283 174 V HA 0.033 4.154 4.120 0.002 0.000 0.243 174 V C 1.679 177.939 176.094 0.275 0.000 1.039 174 V CA 1.281 63.670 62.300 0.149 0.000 1.016 174 V CB -0.555 31.343 31.823 0.125 0.000 0.650 174 V HN 0.532 nan 8.190 nan 0.000 0.449 175 N N 1.320 120.194 118.700 0.289 0.000 3.178 175 N HA 0.063 4.805 4.740 0.002 0.000 0.300 175 N C -0.464 175.149 175.510 0.171 0.000 1.242 175 N CA 0.262 53.470 53.050 0.263 0.000 1.192 175 N CB -0.095 38.502 38.487 0.184 0.000 1.463 175 N HN 0.390 nan 8.380 nan 0.000 0.539 176 S N 2.574 118.342 115.700 0.113 0.000 2.614 176 S HA 0.355 4.826 4.470 0.002 0.000 0.288 176 S C 1.265 175.863 174.600 -0.003 0.000 1.137 176 S CA -0.790 57.372 58.200 -0.063 0.000 0.992 176 S CB 0.425 63.613 63.200 -0.019 0.000 1.026 176 S HN 0.127 nan 8.310 nan 0.000 0.486 177 I N 5.020 125.556 120.570 -0.056 0.000 2.163 177 I HA -0.027 4.145 4.170 0.002 0.000 0.243 177 I C -0.546 175.583 176.117 0.021 0.000 1.085 177 I CA 1.112 62.408 61.300 -0.007 0.000 1.347 177 I CB -2.246 35.734 38.000 -0.032 0.000 1.044 177 I HN 0.586 nan 8.210 nan 0.000 0.408 178 P HA -0.117 nan 4.420 nan 0.000 0.218 178 P C 2.185 179.516 177.300 0.051 0.000 1.149 178 P CA 1.370 64.485 63.100 0.025 0.000 0.817 178 P CB -0.019 31.690 31.700 0.014 0.000 0.785 179 L N -1.276 119.986 121.223 0.066 0.000 2.131 179 L HA -0.058 4.283 4.340 0.002 0.000 0.206 179 L C 2.714 179.653 176.870 0.114 0.000 1.087 179 L CA 1.002 55.901 54.840 0.098 0.000 0.767 179 L CB -0.723 41.406 42.059 0.117 0.000 0.917 179 L HN -0.137 nan 8.230 nan 0.000 0.441 180 I N 0.197 120.845 120.570 0.129 0.000 2.163 180 I HA -0.235 3.936 4.170 0.002 0.000 0.240 180 I C 2.865 179.031 176.117 0.081 0.000 1.081 180 I CA 1.216 62.604 61.300 0.148 0.000 1.353 180 I CB -0.512 37.634 38.000 0.243 0.000 1.054 180 I HN 0.145 nan 8.210 nan 0.000 0.407 181 A N 0.966 123.826 122.820 0.067 0.000 1.883 181 A HA -0.249 4.073 4.320 0.002 0.000 0.217 181 A C 2.530 180.123 177.584 0.015 0.000 1.186 181 A CA 2.538 54.596 52.037 0.036 0.000 0.624 181 A CB -1.033 17.989 19.000 0.036 0.000 0.822 181 A HN 0.534 nan 8.150 nan 0.000 0.444 182 S N -0.708 115.009 115.700 0.029 0.000 2.368 182 S HA -0.157 4.314 4.470 0.002 0.000 0.224 182 S C 2.162 176.767 174.600 0.008 0.000 1.029 182 S CA 1.636 59.850 58.200 0.024 0.000 0.988 182 S CB -0.844 62.384 63.200 0.046 0.000 0.838 182 S HN 0.584 nan 8.310 nan 0.000 0.462 183 S N 1.499 117.210 115.700 0.018 0.000 2.353 183 S HA 0.019 4.491 4.470 0.002 0.000 0.222 183 S C 1.019 175.567 174.600 -0.086 0.000 1.035 183 S CA 0.709 58.903 58.200 -0.009 0.000 1.025 183 S CB -0.834 62.380 63.200 0.023 0.000 0.902 183 S HN 0.548 nan 8.310 nan 0.000 0.440 187 K N 1.505 121.863 120.400 -0.071 0.000 2.097 187 K HA 0.138 4.459 4.320 0.002 0.000 0.205 187 K C 1.554 178.123 176.600 -0.052 0.000 1.050 187 K CA 1.227 57.474 56.287 -0.065 0.000 0.938 187 K CB -0.090 32.358 32.500 -0.088 0.000 0.718 187 K HN 0.197 nan 8.250 nan 0.000 0.442 188 K N 0.986 121.345 120.400 -0.067 0.000 2.103 188 K HA -0.025 4.296 4.320 0.002 0.000 0.204 188 K C 2.074 178.665 176.600 -0.015 0.000 1.052 188 K CA 1.063 57.330 56.287 -0.035 0.000 0.945 188 K CB -0.259 32.214 32.500 -0.045 0.000 0.722 188 K HN 0.186 nan 8.250 nan 0.000 0.443 189 I N 1.001 121.559 120.570 -0.020 0.000 2.233 189 I HA -0.207 3.964 4.170 0.002 0.000 0.243 189 I C 2.358 178.473 176.117 -0.004 0.000 1.093 189 I CA 1.039 62.334 61.300 -0.008 0.000 1.380 189 I CB -0.401 37.593 38.000 -0.009 0.000 1.067 189 I HN 0.013 nan 8.210 nan 0.000 0.413 190 A N 0.787 123.600 122.820 -0.011 0.000 1.986 190 A HA -0.193 4.128 4.320 0.002 0.000 0.220 190 A C 2.383 179.965 177.584 -0.004 0.000 1.171 190 A CA 1.905 53.937 52.037 -0.010 0.000 0.640 190 A CB -0.769 18.220 19.000 -0.018 0.000 0.811 190 A HN 0.454 nan 8.150 nan 0.000 0.451 191 A N -2.240 120.579 122.820 -0.001 0.000 2.206 191 A HA 0.385 4.706 4.320 0.002 0.000 0.211 191 A C 1.869 179.472 177.584 0.031 0.000 1.158 191 A CA 1.353 53.396 52.037 0.009 0.000 0.761 191 A CB -0.778 18.229 19.000 0.012 0.000 0.801 191 A HN 1.874 nan 8.150 nan 0.000 0.473 192 G N -2.150 106.667 108.800 0.028 0.000 2.201 192 G HA2 0.136 4.097 3.960 0.002 0.000 0.212 192 G HA3 0.136 4.097 3.960 0.002 0.000 0.212 192 G C 0.527 175.450 174.900 0.038 0.000 0.994 192 G CA 0.114 45.237 45.100 0.039 0.000 0.644 192 G HN 1.668 nan 8.290 nan 0.000 0.508 193 A N 0.715 123.556 122.820 0.035 0.000 2.591 193 A HA 0.365 4.686 4.320 0.002 0.000 0.244 193 A C 1.340 178.936 177.584 0.020 0.000 1.031 193 A CA 1.348 53.402 52.037 0.029 0.000 0.767 193 A CB 0.173 19.187 19.000 0.024 0.000 0.942 193 A HN 0.294 nan 8.150 nan 0.000 0.514 194 D N 1.119 121.529 120.400 0.018 0.000 2.183 194 D HA 0.215 4.857 4.640 0.002 0.000 0.203 194 D C 0.830 177.136 176.300 0.010 0.000 0.969 194 D CA 1.915 55.922 54.000 0.012 0.000 0.842 194 D CB 0.065 40.870 40.800 0.009 0.000 0.957 194 D HN 0.779 nan 8.370 nan 0.000 0.484 195 A N -0.197 122.629 122.820 0.010 0.000 2.556 195 A HA 0.703 5.024 4.320 0.002 0.000 0.294 195 A C -1.290 176.300 177.584 0.010 0.000 1.091 195 A CA -0.576 51.466 52.037 0.008 0.000 0.704 195 A CB 1.577 20.580 19.000 0.005 0.000 1.300 195 A HN 0.011 nan 8.150 nan 0.000 0.406 196 I N 0.926 121.502 120.570 0.010 0.000 2.533 196 I HA 0.457 4.628 4.170 0.002 0.000 0.290 196 I C -1.025 175.102 176.117 0.016 0.000 1.056 196 I CA -0.890 60.420 61.300 0.016 0.000 1.057 196 I CB 2.273 40.282 38.000 0.014 0.000 1.240 196 I HN 0.331 nan 8.210 nan 0.000 0.423 197 V N 6.976 126.902 119.914 0.020 0.000 2.417 197 V HA 0.471 4.593 4.120 0.002 0.000 0.291 197 V C -0.199 175.916 176.094 0.035 0.000 1.024 197 V CA -0.526 61.783 62.300 0.016 0.000 0.861 197 V CB 1.809 33.634 31.823 0.003 0.000 0.985 197 V HN 0.442 nan 8.190 nan 0.000 0.436 198 L N 3.988 125.230 121.223 0.033 0.000 2.296 198 L HA 0.556 4.898 4.340 0.002 0.000 0.286 198 L C -0.455 176.435 176.870 0.033 0.000 1.023 198 L CA -0.440 54.436 54.840 0.060 0.000 0.812 198 L CB 1.665 43.759 42.059 0.058 0.000 1.223 198 L HN 0.522 nan 8.230 nan 0.000 0.421 199 D N 3.149 123.567 120.400 0.030 0.000 2.467 199 D HA 0.254 4.896 4.640 0.002 0.000 0.220 199 D C -0.808 175.509 176.300 0.030 0.000 1.103 199 D CA -0.257 53.749 54.000 0.009 0.000 0.886 199 D CB 1.319 42.106 40.800 -0.021 0.000 1.025 199 D HN 0.061 nan 8.370 nan 0.000 0.514 200 V N 5.628 125.566 119.914 0.040 0.000 2.348 200 V HA 0.195 4.316 4.120 0.002 0.000 0.270 200 V C 0.643 176.773 176.094 0.059 0.000 1.037 200 V CA -0.786 61.551 62.300 0.062 0.000 0.872 200 V CB 0.823 32.676 31.823 0.051 0.000 1.002 200 V HN 0.300 nan 8.190 nan 0.000 0.464 201 K N 2.494 122.936 120.400 0.070 0.000 2.258 201 K HA 0.453 4.774 4.320 0.002 0.000 0.264 201 K C 0.143 176.782 176.600 0.064 0.000 1.007 201 K CA 0.005 56.334 56.287 0.070 0.000 0.941 201 K CB 1.246 33.788 32.500 0.071 0.000 0.966 201 K HN 0.685 nan 8.250 nan 0.000 0.480 202 T N -0.881 113.713 114.554 0.066 0.000 2.896 202 T HA 0.662 5.013 4.350 0.002 0.000 0.297 202 T C -0.531 174.187 174.700 0.029 0.000 1.108 202 T CA 0.473 62.587 62.100 0.023 0.000 1.004 202 T CB 1.253 70.103 68.868 -0.029 0.000 1.159 202 T HN 0.825 nan 8.240 nan 0.000 0.499 203 G N 1.403 110.202 108.800 -0.002 0.000 2.483 203 G HA2 -0.074 3.888 3.960 0.002 0.000 0.521 203 G HA3 -0.074 3.888 3.960 0.002 0.000 0.521 203 G C 0.857 175.767 174.900 0.016 0.000 1.278 203 G CA 0.544 45.647 45.100 0.005 0.000 0.965 203 G HN 1.543 nan 8.290 nan 0.000 0.504 204 S N -1.078 114.634 115.700 0.019 0.000 2.447 204 S HA 0.178 4.650 4.470 0.002 0.000 0.233 204 S C 2.106 176.730 174.600 0.039 0.000 1.006 204 S CA 1.888 60.102 58.200 0.023 0.000 0.957 204 S CB 0.029 63.240 63.200 0.019 0.000 0.773 204 S HN 2.097 nan 8.310 nan 0.000 0.507 205 G N 0.443 109.270 108.800 0.045 0.000 3.284 205 G HA2 0.603 4.564 3.960 0.002 0.000 0.236 205 G HA3 0.603 4.564 3.960 0.002 0.000 0.236 205 G C 0.147 175.095 174.900 0.080 0.000 1.158 205 G CA 0.139 45.276 45.100 0.060 0.000 0.774 205 G HN 0.751 nan 8.290 nan 0.000 0.545 206 A N -0.102 122.766 122.820 0.080 0.000 2.311 206 A HA 0.729 5.050 4.320 0.002 0.000 0.334 206 A C -0.424 177.257 177.584 0.162 0.000 1.139 206 A CA -0.814 51.288 52.037 0.107 0.000 0.830 206 A CB 1.365 20.410 19.000 0.074 0.000 1.234 206 A HN 0.177 nan 8.150 nan 0.000 0.483 210 T N -0.023 114.483 114.554 -0.081 0.000 2.929 210 T HA 0.403 4.755 4.350 0.002 0.000 0.284 210 T C 1.204 175.851 174.700 -0.089 0.000 1.014 210 T CA -0.718 61.335 62.100 -0.079 0.000 1.051 210 T CB 1.873 70.700 68.868 -0.069 0.000 1.028 210 T HN -0.013 nan 8.240 nan 0.000 0.485 211 L N 1.324 122.482 121.223 -0.109 0.000 2.042 211 L HA -0.001 4.340 4.340 0.002 0.000 0.210 211 L C 2.585 179.416 176.870 -0.065 0.000 1.076 211 L CA 2.257 57.026 54.840 -0.119 0.000 0.749 211 L CB -1.084 40.874 42.059 -0.167 0.000 0.893 211 L HN 1.008 nan 8.230 nan 0.000 0.432 212 E N -0.975 119.192 120.200 -0.055 0.000 2.077 212 E HA -0.261 4.090 4.350 0.002 0.000 0.193 212 E C 1.546 178.127 176.600 -0.032 0.000 0.989 212 E CA 1.637 58.017 56.400 -0.033 0.000 0.800 212 E CB -0.141 29.539 29.700 -0.034 0.000 0.746 212 E HN 0.555 nan 8.360 nan 0.000 0.452 213 D N 0.375 120.741 120.400 -0.056 0.000 2.149 213 D HA -0.067 4.574 4.640 0.002 0.000 0.201 213 D C 1.865 178.129 176.300 -0.060 0.000 0.972 213 D CA 1.309 55.267 54.000 -0.071 0.000 0.835 213 D CB -0.312 40.422 40.800 -0.111 0.000 0.966 213 D HN 0.332 nan 8.370 nan 0.000 0.476 214 A N 1.111 123.898 122.820 -0.054 0.000 1.902 214 A HA -0.209 4.113 4.320 0.002 0.000 0.217 214 A C 2.072 179.649 177.584 -0.010 0.000 1.181 214 A CA 1.442 53.462 52.037 -0.029 0.000 0.623 214 A CB -0.521 18.465 19.000 -0.023 0.000 0.818 214 A HN 0.182 nan 8.150 nan 0.000 0.443 215 E N -0.329 119.872 120.200 0.002 0.000 2.077 215 E HA -0.133 4.218 4.350 0.002 0.000 0.193 215 E C 2.354 179.022 176.600 0.113 0.000 0.989 215 E CA 0.953 57.379 56.400 0.043 0.000 0.800 215 E CB -0.293 29.466 29.700 0.100 0.000 0.746 215 E HN 0.621 nan 8.360 nan 0.000 0.452 216 A N 1.227 124.094 122.820 0.078 0.000 1.877 216 A HA -0.186 4.135 4.320 0.002 0.000 0.216 216 A C 2.170 179.793 177.584 0.064 0.000 1.186 216 A CA 1.192 53.274 52.037 0.075 0.000 0.620 216 A CB -0.568 18.438 19.000 0.010 0.000 0.822 216 A HN 0.233 nan 8.150 nan 0.000 0.443 217 L N -0.314 120.926 121.223 0.029 0.000 2.056 217 L HA -0.013 4.328 4.340 0.002 0.000 0.207 217 L C 2.671 179.561 176.870 0.034 0.000 1.078 217 L CA 2.177 57.038 54.840 0.034 0.000 0.749 217 L CB -0.887 41.194 42.059 0.037 0.000 0.901 217 L HN 0.345 nan 8.230 nan 0.000 0.433 218 A N -1.241 121.578 122.820 -0.000 0.000 1.865 218 A HA -0.260 4.062 4.320 0.002 0.000 0.217 218 A C 2.260 179.804 177.584 -0.067 0.000 1.191 218 A CA 1.840 53.843 52.037 -0.057 0.000 0.623 218 A CB -1.056 17.860 19.000 -0.140 0.000 0.826 218 A HN 0.667 nan 8.150 nan 0.000 0.444 219 H N -0.003 119.075 119.070 0.013 0.000 2.353 219 H HA 0.058 4.615 4.556 0.002 0.000 0.300 219 H C 1.736 177.068 175.328 0.008 0.000 1.090 219 H CA 0.894 56.947 56.048 0.008 0.000 1.327 219 H CB -0.735 29.028 29.762 0.003 0.000 1.383 219 H HN 0.558 nan 8.280 nan 0.000 0.508 223 R N 0.383 120.913 120.500 0.050 0.000 2.092 223 R HA 0.069 4.410 4.340 0.002 0.000 0.231 223 R C 2.089 178.406 176.300 0.029 0.000 1.119 223 R CA 1.875 58.000 56.100 0.042 0.000 0.970 223 R CB -0.195 30.132 30.300 0.045 0.000 0.864 223 R HN 0.491 nan 8.270 nan 0.000 0.440 224 I N 0.120 120.706 120.570 0.027 0.000 2.127 224 I HA -0.230 3.942 4.170 0.002 0.000 0.241 224 I C 2.600 178.726 176.117 0.016 0.000 1.075 224 I CA 1.677 62.989 61.300 0.020 0.000 1.334 224 I CB -0.802 37.208 38.000 0.017 0.000 1.040 224 I HN 0.296 nan 8.210 nan 0.000 0.405 225 G N 0.837 109.645 108.800 0.013 0.000 2.446 225 G HA2 -0.272 3.689 3.960 0.002 0.000 0.217 225 G HA3 -0.272 3.689 3.960 0.002 0.000 0.217 225 G C 1.434 176.342 174.900 0.013 0.000 1.168 225 G CA 0.960 46.066 45.100 0.010 0.000 0.771 225 G HN 0.302 nan 8.290 nan 0.000 0.551 226 N N 0.911 119.621 118.700 0.016 0.000 2.166 226 N HA -0.109 4.632 4.740 0.002 0.000 0.186 226 N C 2.000 177.520 175.510 0.015 0.000 1.019 226 N CA 0.891 53.950 53.050 0.016 0.000 0.856 226 N CB -0.527 37.972 38.487 0.020 0.000 0.993 226 N HN 0.348 nan 8.380 nan 0.000 0.426 227 N N 1.254 119.964 118.700 0.017 0.000 2.166 227 N HA -0.111 4.630 4.740 0.002 0.000 0.186 227 N C 1.511 177.029 175.510 0.014 0.000 1.019 227 N CA 1.357 54.416 53.050 0.016 0.000 0.856 227 N CB 0.212 38.709 38.487 0.018 0.000 0.993 227 N HN 0.179 nan 8.380 nan 0.000 0.426 228 V N -3.013 116.909 119.914 0.014 0.000 3.573 228 V HA 0.343 4.464 4.120 0.002 0.000 0.270 228 V C 1.273 177.374 176.094 0.011 0.000 1.221 228 V CA 0.867 63.175 62.300 0.012 0.000 1.163 228 V CB -0.464 31.365 31.823 0.011 0.000 0.847 228 V HN 0.322 nan 8.190 nan 0.000 0.468 229 G N 0.906 109.712 108.800 0.011 0.000 2.136 229 G HA2 -0.215 3.746 3.960 0.002 0.000 0.242 229 G HA3 -0.215 3.746 3.960 0.002 0.000 0.242 229 G C 0.075 174.981 174.900 0.009 0.000 0.989 229 G CA 0.116 45.221 45.100 0.010 0.000 0.682 229 G HN 0.548 nan 8.290 nan 0.000 0.522 230 R N 0.969 121.475 120.500 0.009 0.000 2.369 230 R HA 0.261 4.602 4.340 0.002 0.000 0.310 230 R C 0.111 176.416 176.300 0.009 0.000 1.141 230 R CA -1.050 55.055 56.100 0.008 0.000 1.116 230 R CB -0.015 30.290 30.300 0.007 0.000 1.135 230 R HN 0.248 nan 8.270 nan 0.000 0.529 231 N N 1.553 120.258 118.700 0.008 0.000 2.294 231 N HA -0.034 4.707 4.740 0.002 0.000 0.263 231 N C -0.075 175.440 175.510 0.008 0.000 1.281 231 N CA 0.995 54.050 53.050 0.009 0.000 0.846 231 N CB 0.564 39.056 38.487 0.007 0.000 1.061 231 N HN 0.333 nan 8.380 nan 0.000 0.478 235 I N 1.355 121.909 120.570 -0.026 0.000 2.689 235 I HA 0.484 4.656 4.170 0.002 0.000 0.299 235 I C -0.819 175.295 176.117 -0.006 0.000 1.059 235 I CA -0.763 60.526 61.300 -0.019 0.000 1.055 235 I CB 1.824 39.815 38.000 -0.016 0.000 1.243 235 I HN 0.487 nan 8.210 nan 0.000 0.425 236 I N 4.149 124.728 120.570 0.014 0.000 2.330 236 I HA 0.294 4.466 4.170 0.002 0.000 0.289 236 I C 0.446 176.621 176.117 0.097 0.000 1.001 236 I CA -0.304 61.031 61.300 0.058 0.000 1.193 236 I CB 1.011 39.056 38.000 0.074 0.000 1.345 236 I HN 0.571 nan 8.210 nan 0.000 0.461 237 S N 3.648 119.401 115.700 0.088 0.000 2.607 237 S HA 0.587 5.058 4.470 0.002 0.000 0.303 237 S C -0.598 174.076 174.600 0.123 0.000 1.086 237 S CA -0.820 57.411 58.200 0.051 0.000 0.995 237 S CB 2.694 65.893 63.200 -0.002 0.000 1.084 237 S HN 0.549 nan 8.310 nan 0.000 0.507 241 Q N -0.320 119.492 119.800 0.019 0.000 2.633 241 Q HA 0.537 4.878 4.340 0.002 0.000 0.289 241 Q C -3.354 172.650 176.000 0.006 0.000 0.940 241 Q CA -1.400 54.408 55.803 0.008 0.000 0.785 241 Q CB 1.648 30.389 28.738 0.006 0.000 1.467 241 Q HN -0.268 nan 8.270 nan 0.000 0.401 242 P HA 0.067 nan 4.420 nan 0.000 0.267 242 P C -0.899 176.398 177.300 -0.005 0.000 1.200 242 P CA -0.354 62.743 63.100 -0.005 0.000 0.772 242 P CB 0.323 32.013 31.700 -0.016 0.000 0.855 243 L N 2.472 123.691 121.223 -0.007 0.000 2.349 243 L HA 0.497 4.838 4.340 0.002 0.000 0.275 243 L C 1.015 177.875 176.870 -0.017 0.000 1.115 243 L CA 1.296 56.128 54.840 -0.013 0.000 0.820 243 L CB -0.409 41.640 42.059 -0.017 0.000 1.135 243 L HN 0.779 nan 8.230 nan 0.000 0.445 244 G N 4.516 113.305 108.800 -0.019 0.000 2.569 244 G HA2 -0.265 3.696 3.960 0.002 0.000 0.259 244 G HA3 -0.265 3.696 3.960 0.002 0.000 0.259 244 G C 0.579 175.471 174.900 -0.014 0.000 1.263 244 G CA 0.250 45.338 45.100 -0.019 0.000 0.928 244 G HN 0.658 nan 8.290 nan 0.000 0.572 245 R N -0.320 120.172 120.500 -0.014 0.000 2.243 245 R HA 0.532 4.874 4.340 0.002 0.000 0.193 245 R C 1.462 177.755 176.300 -0.012 0.000 0.933 245 R CA 1.036 57.132 56.100 -0.007 0.000 1.105 245 R CB -0.780 29.520 30.300 -0.000 0.000 1.169 245 R HN 1.272 nan 8.270 nan 0.000 0.599 246 A N 2.034 124.841 122.820 -0.022 0.000 2.366 246 A HA 0.581 4.903 4.320 0.002 0.000 0.272 246 A C -0.367 177.199 177.584 -0.031 0.000 1.135 246 A CA -0.147 51.870 52.037 -0.035 0.000 0.804 246 A CB 0.049 19.017 19.000 -0.052 0.000 1.064 246 A HN 0.153 nan 8.150 nan 0.000 0.499 247 I N 2.519 123.071 120.570 -0.030 0.000 2.466 247 I HA 0.626 4.797 4.170 0.002 0.000 0.279 247 I C 0.621 176.726 176.117 -0.021 0.000 1.033 247 I CA 0.643 61.930 61.300 -0.021 0.000 1.123 247 I CB 1.681 39.667 38.000 -0.023 0.000 1.237 247 I HN 0.975 nan 8.210 nan 0.000 0.460 248 G N 4.207 112.996 108.800 -0.018 0.000 2.399 248 G HA2 0.119 4.080 3.960 0.002 0.000 0.256 248 G HA3 0.119 4.080 3.960 0.002 0.000 0.256 248 G C -0.588 174.303 174.900 -0.015 0.000 1.236 248 G CA -0.420 44.670 45.100 -0.017 0.000 0.914 248 G HN 0.292 nan 8.290 nan 0.000 0.482 249 N N -0.562 118.127 118.700 -0.018 0.000 2.830 249 N HA 0.194 4.935 4.740 0.002 0.000 0.232 249 N C 2.409 177.908 175.510 -0.018 0.000 1.062 249 N CA 0.806 53.850 53.050 -0.010 0.000 1.204 249 N CB -0.400 38.089 38.487 0.002 0.000 1.589 249 N HN 0.611 nan 8.380 nan 0.000 0.604 250 A N 1.970 124.777 122.820 -0.022 0.000 1.940 250 A HA -0.063 4.258 4.320 0.002 0.000 0.219 250 A C 2.385 179.942 177.584 -0.045 0.000 1.176 250 A CA 1.207 53.230 52.037 -0.024 0.000 0.631 250 A CB -1.032 17.955 19.000 -0.021 0.000 0.814 250 A HN 0.243 nan 8.150 nan 0.000 0.446 251 L N -0.717 120.456 121.223 -0.083 0.000 2.042 251 L HA -0.243 4.098 4.340 0.002 0.000 0.210 251 L C 2.599 179.425 176.870 -0.073 0.000 1.076 251 L CA 1.834 56.604 54.840 -0.118 0.000 0.749 251 L CB -0.609 41.337 42.059 -0.189 0.000 0.893 251 L HN 0.481 nan 8.230 nan 0.000 0.432 252 E N -0.237 119.932 120.200 -0.052 0.000 2.107 252 E HA -0.221 4.131 4.350 0.002 0.000 0.191 252 E C 2.120 178.702 176.600 -0.030 0.000 0.982 252 E CA 0.783 57.159 56.400 -0.039 0.000 0.809 252 E CB -0.118 29.563 29.700 -0.032 0.000 0.756 252 E HN 0.262 nan 8.360 nan 0.000 0.459 253 L N 1.650 122.866 121.223 -0.012 0.000 2.042 253 L HA -0.241 4.101 4.340 0.002 0.000 0.210 253 L C 2.108 178.992 176.870 0.024 0.000 1.076 253 L CA 1.818 56.672 54.840 0.023 0.000 0.749 253 L CB -0.352 41.735 42.059 0.046 0.000 0.893 253 L HN 0.059 nan 8.230 nan 0.000 0.432 254 Q N -0.712 119.090 119.800 0.003 0.000 2.061 254 Q HA -0.284 4.058 4.340 0.002 0.000 0.204 254 Q C 2.189 178.182 176.000 -0.012 0.000 0.984 254 Q CA 1.968 57.772 55.803 0.001 0.000 0.846 254 Q CB -0.287 28.443 28.738 -0.013 0.000 0.902 254 Q HN 0.677 nan 8.270 nan 0.000 0.421 255 E N 0.473 120.656 120.200 -0.029 0.000 2.110 255 E HA -0.209 4.142 4.350 0.002 0.000 0.193 255 E C 1.934 178.501 176.600 -0.055 0.000 0.988 255 E CA 0.933 57.311 56.400 -0.037 0.000 0.804 255 E CB -0.071 29.605 29.700 -0.040 0.000 0.745 255 E HN 0.354 nan 8.360 nan 0.000 0.458 256 A N 1.034 123.811 122.820 -0.072 0.000 1.908 256 A HA -0.190 4.132 4.320 0.002 0.000 0.218 256 A C 2.157 179.658 177.584 -0.139 0.000 1.181 256 A CA 1.494 53.450 52.037 -0.135 0.000 0.627 256 A CB -0.667 18.216 19.000 -0.195 0.000 0.818 256 A HN 0.347 nan 8.150 nan 0.000 0.445 257 I N -0.130 120.404 120.570 -0.060 0.000 2.179 257 I HA -0.259 3.913 4.170 0.002 0.000 0.242 257 I C 1.943 178.046 176.117 -0.023 0.000 1.088 257 I CA 1.559 62.856 61.300 -0.006 0.000 1.357 257 I CB -0.466 37.578 38.000 0.073 0.000 1.051 257 I HN 0.264 nan 8.210 nan 0.000 0.409 258 D N 0.424 120.809 120.400 -0.025 0.000 2.123 258 D HA -0.149 4.492 4.640 0.002 0.000 0.196 258 D C 2.226 178.504 176.300 -0.037 0.000 0.992 258 D CA 1.761 55.747 54.000 -0.024 0.000 0.833 258 D CB -0.348 40.441 40.800 -0.020 0.000 0.954 258 D HN 0.312 nan 8.370 nan 0.000 0.455 259 T N 1.025 115.545 114.554 -0.055 0.000 2.821 259 T HA -0.043 4.309 4.350 0.002 0.000 0.267 259 T C 2.168 176.826 174.700 -0.070 0.000 1.046 259 T CA 0.412 62.474 62.100 -0.063 0.000 1.139 259 T CB -0.169 68.651 68.868 -0.080 0.000 0.871 259 T HN 0.130 nan 8.240 nan 0.000 0.454 260 L N 0.249 121.419 121.223 -0.088 0.000 2.362 260 L HA 0.038 4.379 4.340 0.002 0.000 0.219 260 L C 2.075 178.919 176.870 -0.043 0.000 1.134 260 L CA 1.062 55.852 54.840 -0.084 0.000 0.807 260 L CB -0.274 41.718 42.059 -0.112 0.000 0.927 260 L HN 0.177 nan 8.230 nan 0.000 0.447 261 K N -0.294 120.086 120.400 -0.032 0.000 2.372 261 K HA 0.227 4.549 4.320 0.002 0.000 0.200 261 K C 1.032 177.620 176.600 -0.021 0.000 1.022 261 K CA 0.493 56.768 56.287 -0.020 0.000 1.125 261 K CB 0.690 33.181 32.500 -0.014 0.000 0.855 261 K HN 0.240 nan 8.250 nan 0.000 0.524 262 G N 2.317 111.100 108.800 -0.027 0.000 2.176 262 G HA2 -0.300 3.661 3.960 0.002 0.000 0.252 262 G HA3 -0.300 3.661 3.960 0.002 0.000 0.252 262 G C 0.153 175.041 174.900 -0.020 0.000 1.024 262 G CA 0.178 45.263 45.100 -0.024 0.000 0.755 262 G HN 0.467 nan 8.290 nan 0.000 0.507 263 Q N -0.511 119.277 119.800 -0.020 0.000 2.141 263 Q HA 0.446 4.787 4.340 0.002 0.000 0.248 263 Q C 1.247 177.236 176.000 -0.018 0.000 0.834 263 Q CA 0.041 55.835 55.803 -0.015 0.000 1.096 263 Q CB 1.241 29.973 28.738 -0.011 0.000 1.189 263 Q HN 0.521 nan 8.270 nan 0.000 0.471 264 G N 1.441 110.226 108.800 -0.025 0.000 2.535 264 G HA2 0.485 4.447 3.960 0.002 0.000 0.303 264 G HA3 0.485 4.447 3.960 0.002 0.000 0.303 264 G C -2.616 172.270 174.900 -0.022 0.000 1.237 264 G CA -1.308 43.775 45.100 -0.027 0.000 0.986 264 G HN -0.085 nan 8.290 nan 0.000 0.494 265 P HA 0.123 nan 4.420 nan 0.000 0.267 265 P C 0.608 177.895 177.300 -0.021 0.000 1.200 265 P CA -0.347 62.742 63.100 -0.018 0.000 0.772 265 P CB 0.843 32.532 31.700 -0.019 0.000 0.855 266 K N 2.292 122.682 120.400 -0.017 0.000 2.057 266 K HA -0.144 4.177 4.320 0.002 0.000 0.207 266 K C 1.379 177.964 176.600 -0.025 0.000 1.049 266 K CA 1.802 58.078 56.287 -0.019 0.000 0.931 266 K CB -0.833 31.660 32.500 -0.013 0.000 0.714 266 K HN 0.643 nan 8.250 nan 0.000 0.440 267 D N 1.474 121.860 120.400 -0.024 0.000 2.084 267 D HA -0.191 4.451 4.640 0.002 0.000 0.194 267 D C 2.059 178.338 176.300 -0.036 0.000 0.990 267 D CA 0.860 54.842 54.000 -0.031 0.000 0.826 267 D CB -0.747 40.037 40.800 -0.027 0.000 0.971 267 D HN 0.065 nan 8.370 nan 0.000 0.453 268 L N 1.056 122.258 121.223 -0.035 0.000 2.043 268 L HA -0.161 4.180 4.340 0.002 0.000 0.212 268 L C 2.356 179.198 176.870 -0.047 0.000 1.075 268 L CA 2.297 57.112 54.840 -0.042 0.000 0.752 268 L CB -1.110 40.923 42.059 -0.043 0.000 0.891 268 L HN 0.075 nan 8.230 nan 0.000 0.432 269 T N -0.925 113.603 114.554 -0.043 0.000 2.684 269 T HA -0.229 4.122 4.350 0.002 0.000 0.267 269 T C 1.731 176.406 174.700 -0.042 0.000 1.036 269 T CA 1.585 63.659 62.100 -0.043 0.000 1.148 269 T CB -0.270 68.576 68.868 -0.037 0.000 0.863 269 T HN 0.414 nan 8.240 nan 0.000 0.436 270 E N 0.903 121.079 120.200 -0.039 0.000 2.077 270 E HA -0.085 4.267 4.350 0.002 0.000 0.193 270 E C 1.983 178.556 176.600 -0.044 0.000 0.989 270 E CA 0.746 57.122 56.400 -0.040 0.000 0.800 270 E CB -0.574 29.101 29.700 -0.040 0.000 0.746 270 E HN 0.326 nan 8.360 nan 0.000 0.452 271 L N -0.361 120.834 121.223 -0.046 0.000 2.027 271 L HA -0.100 4.241 4.340 0.002 0.000 0.206 271 L C 2.297 179.139 176.870 -0.047 0.000 1.074 271 L CA 1.372 56.184 54.840 -0.047 0.000 0.745 271 L CB -0.681 41.350 42.059 -0.046 0.000 0.898 271 L HN 0.105 nan 8.230 nan 0.000 0.433 272 V N -0.125 119.757 119.914 -0.052 0.000 2.252 272 V HA -0.362 3.759 4.120 0.002 0.000 0.249 272 V C 2.578 178.642 176.094 -0.051 0.000 1.056 272 V CA 2.358 64.623 62.300 -0.058 0.000 1.022 272 V CB -0.613 31.169 31.823 -0.069 0.000 0.641 272 V HN 0.457 nan 8.190 nan 0.000 0.445 273 L N -0.609 120.586 121.223 -0.046 0.000 2.083 273 L HA -0.176 4.165 4.340 0.002 0.000 0.209 273 L C 2.563 179.412 176.870 -0.035 0.000 1.083 273 L CA 1.908 56.724 54.840 -0.040 0.000 0.752 273 L CB -0.958 41.080 42.059 -0.036 0.000 0.899 273 L HN 0.388 nan 8.230 nan 0.000 0.433 274 T N 0.103 114.635 114.554 -0.036 0.000 2.737 274 T HA -0.109 4.243 4.350 0.002 0.000 0.265 274 T C 1.984 176.666 174.700 -0.030 0.000 1.038 274 T CA 1.107 63.187 62.100 -0.032 0.000 1.144 274 T CB -0.192 68.655 68.868 -0.035 0.000 0.866 274 T HN 0.164 nan 8.240 nan 0.000 0.434 275 L N 0.677 121.880 121.223 -0.034 0.000 2.027 275 L HA 0.027 4.369 4.340 0.002 0.000 0.206 275 L C 3.039 179.890 176.870 -0.032 0.000 1.074 275 L CA 1.324 56.145 54.840 -0.032 0.000 0.745 275 L CB -0.998 41.039 42.059 -0.037 0.000 0.898 275 L HN 0.364 nan 8.230 nan 0.000 0.433 276 G N -0.896 107.880 108.800 -0.039 0.000 2.440 276 G HA2 -0.265 3.696 3.960 0.002 0.000 0.218 276 G HA3 -0.265 3.696 3.960 0.002 0.000 0.218 276 G C 1.736 176.617 174.900 -0.031 0.000 1.154 276 G CA 1.035 46.112 45.100 -0.039 0.000 0.767 276 G HN 0.344 nan 8.290 nan 0.000 0.552 277 S N 0.350 116.033 115.700 -0.028 0.000 2.370 277 S HA -0.039 4.433 4.470 0.002 0.000 0.226 277 S C 1.561 176.150 174.600 -0.019 0.000 1.033 277 S CA 0.643 58.829 58.200 -0.023 0.000 1.011 277 S CB -0.144 63.043 63.200 -0.021 0.000 0.852 277 S HN 0.575 nan 8.310 nan 0.000 0.457 281 V N 0.857 120.763 119.914 -0.012 0.000 2.307 281 V HA -0.199 3.922 4.120 0.002 0.000 0.245 281 V C 2.269 178.359 176.094 -0.007 0.000 1.045 281 V CA 2.619 64.913 62.300 -0.009 0.000 1.024 281 V CB -0.433 31.386 31.823 -0.007 0.000 0.651 281 V HN 0.485 nan 8.190 nan 0.000 0.449 282 L N 0.234 121.453 121.223 -0.007 0.000 2.127 282 L HA -0.172 4.169 4.340 0.002 0.000 0.211 282 L C 2.296 179.163 176.870 -0.005 0.000 1.089 282 L CA 1.538 56.376 54.840 -0.004 0.000 0.757 282 L CB -0.524 41.533 42.059 -0.003 0.000 0.899 282 L HN 0.390 nan 8.230 nan 0.000 0.434 283 A N -1.232 121.583 122.820 -0.008 0.000 2.278 283 A HA 0.020 4.341 4.320 0.002 0.000 0.212 283 A C 0.660 178.238 177.584 -0.009 0.000 1.213 283 A CA -0.080 51.951 52.037 -0.010 0.000 0.840 283 A CB -0.209 18.782 19.000 -0.014 0.000 0.866 283 A HN 0.572 nan 8.150 nan 0.000 0.489 284 N N -0.571 118.124 118.700 -0.007 0.000 2.735 284 N HA -0.124 4.618 4.740 0.002 0.000 0.248 284 N C 0.146 175.651 175.510 -0.008 0.000 1.083 284 N CA 1.055 54.101 53.050 -0.007 0.000 0.703 284 N CB -0.733 37.751 38.487 -0.005 0.000 1.005 284 N HN 0.436 nan 8.380 nan 0.000 0.550 285 K N -0.788 119.606 120.400 -0.010 0.000 2.373 285 K HA 0.469 4.791 4.320 0.002 0.000 0.202 285 K C 0.523 177.116 176.600 -0.010 0.000 1.025 285 K CA 0.335 56.615 56.287 -0.011 0.000 1.115 285 K CB 0.900 33.392 32.500 -0.014 0.000 0.858 285 K HN 0.449 nan 8.250 nan 0.000 0.525 286 A N 0.132 122.947 122.820 -0.009 0.000 2.597 286 A HA 0.438 4.759 4.320 0.002 0.000 0.292 286 A C -0.071 177.510 177.584 -0.006 0.000 1.057 286 A CA -0.479 51.553 52.037 -0.008 0.000 0.674 286 A CB 0.909 19.903 19.000 -0.010 0.000 1.278 286 A HN -0.088 nan 8.150 nan 0.000 0.416 287 E N 0.117 120.313 120.200 -0.005 0.000 2.190 287 E HA 0.082 4.433 4.350 0.002 0.000 0.191 287 E C 0.811 177.408 176.600 -0.004 0.000 0.978 287 E CA 1.803 58.201 56.400 -0.004 0.000 0.839 287 E CB 0.214 29.913 29.700 -0.003 0.000 0.787 287 E HN 0.892 nan 8.360 nan 0.000 0.473 288 T N -2.965 111.586 114.554 -0.005 0.000 2.906 288 T HA 0.460 4.811 4.350 0.002 0.000 0.295 288 T C 1.226 175.922 174.700 -0.007 0.000 1.075 288 T CA -0.743 61.354 62.100 -0.005 0.000 1.005 288 T CB 1.196 70.061 68.868 -0.004 0.000 1.136 288 T HN -0.145 nan 8.240 nan 0.000 0.498 289 L N 0.349 121.568 121.223 -0.007 0.000 2.079 289 L HA -0.118 4.224 4.340 0.002 0.000 0.210 289 L C 2.633 179.497 176.870 -0.011 0.000 1.081 289 L CA 1.674 56.508 54.840 -0.010 0.000 0.752 289 L CB -0.673 41.380 42.059 -0.009 0.000 0.896 289 L HN 0.759 nan 8.230 nan 0.000 0.433 290 E N -0.042 120.153 120.200 -0.009 0.000 2.072 290 E HA -0.239 4.112 4.350 0.002 0.000 0.191 290 E C 2.027 178.621 176.600 -0.010 0.000 0.985 290 E CA 1.058 57.453 56.400 -0.009 0.000 0.801 290 E CB -0.162 29.533 29.700 -0.007 0.000 0.750 290 E HN 0.437 nan 8.360 nan 0.000 0.452 291 E N 0.757 120.952 120.200 -0.009 0.000 2.077 291 E HA -0.229 4.123 4.350 0.002 0.000 0.193 291 E C 2.011 178.604 176.600 -0.011 0.000 0.989 291 E CA 1.093 57.487 56.400 -0.009 0.000 0.800 291 E CB -0.106 29.589 29.700 -0.008 0.000 0.746 291 E HN 0.259 nan 8.360 nan 0.000 0.452 292 A N 1.721 124.534 122.820 -0.012 0.000 1.877 292 A HA -0.213 4.109 4.320 0.002 0.000 0.216 292 A C 2.248 179.821 177.584 -0.018 0.000 1.186 292 A CA 1.661 53.688 52.037 -0.015 0.000 0.620 292 A CB -0.652 18.339 19.000 -0.016 0.000 0.822 292 A HN 0.272 nan 8.150 nan 0.000 0.443 293 R N -0.330 120.159 120.500 -0.017 0.000 2.091 293 R HA -0.143 4.199 4.340 0.002 0.000 0.238 293 R C 2.294 178.583 176.300 -0.018 0.000 1.136 293 R CA 1.572 57.660 56.100 -0.019 0.000 0.959 293 R CB -0.464 29.825 30.300 -0.018 0.000 0.856 293 R HN 0.442 nan 8.270 nan 0.000 0.437 294 A N 1.319 124.130 122.820 -0.015 0.000 1.865 294 A HA -0.183 4.138 4.320 0.002 0.000 0.217 294 A C 2.241 179.817 177.584 -0.014 0.000 1.191 294 A CA 1.565 53.594 52.037 -0.013 0.000 0.623 294 A CB -0.741 18.253 19.000 -0.011 0.000 0.826 294 A HN 0.375 nan 8.150 nan 0.000 0.444 295 L N -0.816 120.398 121.223 -0.014 0.000 2.043 295 L HA -0.252 4.089 4.340 0.002 0.000 0.212 295 L C 2.649 179.508 176.870 -0.018 0.000 1.075 295 L CA 1.480 56.311 54.840 -0.015 0.000 0.752 295 L CB -0.594 41.456 42.059 -0.015 0.000 0.891 295 L HN 0.409 nan 8.230 nan 0.000 0.432 296 L N -0.756 120.454 121.223 -0.022 0.000 2.027 296 L HA -0.208 4.134 4.340 0.002 0.000 0.206 296 L C 2.461 179.315 176.870 -0.027 0.000 1.074 296 L CA 1.227 56.051 54.840 -0.027 0.000 0.745 296 L CB -0.371 41.669 42.059 -0.032 0.000 0.898 296 L HN 0.187 nan 8.230 nan 0.000 0.433 297 I N -0.223 120.333 120.570 -0.023 0.000 2.286 297 I HA -0.260 3.911 4.170 0.002 0.000 0.248 297 I C 2.600 178.706 176.117 -0.018 0.000 1.115 297 I CA 0.994 62.282 61.300 -0.022 0.000 1.392 297 I CB -0.149 37.839 38.000 -0.019 0.000 1.065 297 I HN 0.288 nan 8.210 nan 0.000 0.418 298 E N 1.460 121.651 120.200 -0.015 0.000 2.072 298 E HA -0.169 4.182 4.350 0.002 0.000 0.191 298 E C 2.121 178.714 176.600 -0.012 0.000 0.985 298 E CA 1.593 57.986 56.400 -0.012 0.000 0.801 298 E CB -0.177 29.517 29.700 -0.010 0.000 0.750 298 E HN 0.395 nan 8.360 nan 0.000 0.452 299 A N 0.493 123.304 122.820 -0.015 0.000 1.908 299 A HA -0.161 4.161 4.320 0.002 0.000 0.218 299 A C 2.376 179.951 177.584 -0.015 0.000 1.181 299 A CA 1.623 53.651 52.037 -0.015 0.000 0.627 299 A CB -0.714 18.274 19.000 -0.020 0.000 0.818 299 A HN 0.350 nan 8.150 nan 0.000 0.445 300 I N -0.184 120.374 120.570 -0.021 0.000 2.163 300 I HA -0.235 3.936 4.170 0.002 0.000 0.240 300 I C 2.113 178.221 176.117 -0.015 0.000 1.081 300 I CA 1.275 62.562 61.300 -0.022 0.000 1.353 300 I CB -0.417 37.565 38.000 -0.030 0.000 1.054 300 I HN 0.266 nan 8.210 nan 0.000 0.407 301 N N 0.516 119.207 118.700 -0.014 0.000 2.244 301 N HA -0.141 4.600 4.740 0.002 0.000 0.183 301 N C 1.954 177.460 175.510 -0.007 0.000 1.016 301 N CA 1.723 54.767 53.050 -0.010 0.000 0.866 301 N CB -0.380 38.102 38.487 -0.010 0.000 0.980 301 N HN 0.378 nan 8.380 nan 0.000 0.430 302 S N -1.149 114.547 115.700 -0.006 0.000 2.522 302 S HA 0.171 4.642 4.470 0.002 0.000 0.227 302 S C 1.530 176.130 174.600 -0.001 0.000 0.986 302 S CA 0.844 59.043 58.200 -0.003 0.000 0.929 302 S CB 0.053 63.251 63.200 -0.003 0.000 0.769 302 S HN 0.436 nan 8.310 nan 0.000 0.529 303 G N 0.605 109.404 108.800 -0.001 0.000 2.195 303 G HA2 -0.259 3.702 3.960 0.002 0.000 0.246 303 G HA3 -0.259 3.702 3.960 0.002 0.000 0.246 303 G C 1.074 175.980 174.900 0.010 0.000 0.984 303 G CA 0.262 45.364 45.100 0.004 0.000 0.633 303 G HN 1.190 nan 8.290 nan 0.000 0.525 304 A N 0.545 123.369 122.820 0.007 0.000 1.933 304 A HA 0.392 4.713 4.320 0.002 0.000 0.218 304 A C 2.841 180.436 177.584 0.018 0.000 1.175 304 A CA 2.827 54.871 52.037 0.012 0.000 0.628 304 A CB -0.874 18.128 19.000 0.005 0.000 0.814 304 A HN 1.822 nan 8.150 nan 0.000 0.444 305 A N -0.494 122.331 122.820 0.007 0.000 1.877 305 A HA -0.068 4.253 4.320 0.002 0.000 0.216 305 A C 2.162 179.768 177.584 0.038 0.000 1.186 305 A CA 1.759 53.797 52.037 0.002 0.000 0.620 305 A CB -0.654 18.329 19.000 -0.028 0.000 0.822 305 A HN 0.657 nan 8.150 nan 0.000 0.443 306 L N -0.547 120.702 121.223 0.044 0.000 2.093 306 L HA -0.108 4.234 4.340 0.002 0.000 0.208 306 L C 2.218 179.165 176.870 0.129 0.000 1.085 306 L CA 1.959 56.856 54.840 0.095 0.000 0.755 306 L CB -0.404 41.691 42.059 0.059 0.000 0.904 306 L HN 0.311 nan 8.230 nan 0.000 0.435 307 E N -0.189 120.058 120.200 0.078 0.000 2.106 307 E HA -0.246 4.105 4.350 0.002 0.000 0.192 307 E C 2.137 178.795 176.600 0.095 0.000 0.984 307 E CA 0.911 57.352 56.400 0.068 0.000 0.806 307 E CB -0.098 29.626 29.700 0.041 0.000 0.750 307 E HN 0.327 nan 8.360 nan 0.000 0.458 308 K N 0.409 120.873 120.400 0.107 0.000 2.097 308 K HA -0.111 4.210 4.320 0.002 0.000 0.205 308 K C 1.860 178.605 176.600 0.242 0.000 1.050 308 K CA 0.600 56.965 56.287 0.129 0.000 0.938 308 K CB -0.562 31.988 32.500 0.084 0.000 0.718 308 K HN -0.001 nan 8.250 nan 0.000 0.442 309 F N 1.715 121.706 119.950 0.069 0.000 2.126 309 F HA -0.144 4.384 4.527 0.002 0.000 0.299 309 F C 1.570 177.468 175.800 0.163 0.000 1.096 309 F CA 1.656 59.734 58.000 0.131 0.000 1.255 309 F CB -0.242 38.798 39.000 0.066 0.000 0.997 309 F HN 0.014 nan 8.300 nan 0.000 0.479 310 K N -0.864 119.586 120.400 0.083 0.000 2.057 310 K HA -0.146 4.176 4.320 0.002 0.000 0.207 310 K C 1.997 178.589 176.600 -0.013 0.000 1.049 310 K CA 1.970 58.232 56.287 -0.041 0.000 0.931 310 K CB -0.584 31.915 32.500 -0.002 0.000 0.714 310 K HN 0.206 nan 8.250 nan 0.000 0.440 311 T N 1.146 115.738 114.554 0.063 0.000 2.746 311 T HA -0.164 4.187 4.350 0.002 0.000 0.267 311 T C 1.444 176.204 174.700 0.100 0.000 1.039 311 T CA 1.319 63.460 62.100 0.069 0.000 1.142 311 T CB -0.348 68.571 68.868 0.086 0.000 0.866 311 T HN 0.210 nan 8.240 nan 0.000 0.444 312 F N 2.188 122.145 119.950 0.012 0.000 2.069 312 F HA -0.123 4.405 4.527 0.002 0.000 0.298 312 F C 1.921 177.743 175.800 0.036 0.000 1.113 312 F CA 0.996 59.021 58.000 0.041 0.000 1.214 312 F CB -0.579 38.483 39.000 0.103 0.000 0.978 312 F HN 0.009 nan 8.300 nan 0.000 0.474 313 I N 0.932 121.263 120.570 -0.398 0.000 2.179 313 I HA -0.281 3.890 4.170 0.002 0.000 0.242 313 I C 2.487 178.484 176.117 -0.200 0.000 1.088 313 I CA 1.577 62.618 61.300 -0.431 0.000 1.357 313 I CB -1.476 36.243 38.000 -0.469 0.000 1.051 313 I HN 0.266 nan 8.210 nan 0.000 0.409 314 K N 0.980 121.298 120.400 -0.137 0.000 2.009 314 K HA -0.218 4.104 4.320 0.002 0.000 0.210 314 K C 1.757 178.308 176.600 -0.081 0.000 1.049 314 K CA 1.772 58.011 56.287 -0.079 0.000 0.929 314 K CB -0.059 32.415 32.500 -0.044 0.000 0.714 314 K HN 0.223 nan 8.250 nan 0.000 0.440 315 N N 0.980 119.632 118.700 -0.079 0.000 2.443 315 N HA -0.122 4.619 4.740 0.002 0.000 0.184 315 N C 0.342 175.767 175.510 -0.142 0.000 1.037 315 N CA 0.980 53.990 53.050 -0.067 0.000 0.896 315 N CB 0.159 38.639 38.487 -0.012 0.000 0.959 315 N HN 0.377 nan 8.380 nan 0.000 0.442 316 Q N -1.094 118.544 119.800 -0.270 0.000 2.211 316 Q HA 0.328 4.670 4.340 0.002 0.000 0.301 316 Q C 0.346 175.997 176.000 -0.582 0.000 0.884 316 Q CA -0.140 55.331 55.803 -0.552 0.000 1.115 316 Q CB 0.698 28.960 28.738 -0.792 0.000 1.217 316 Q HN 0.309 nan 8.270 nan 0.000 0.451 317 G N -0.261 108.427 108.800 -0.187 0.000 2.195 317 G HA2 -0.252 3.710 3.960 0.002 0.000 0.246 317 G HA3 -0.252 3.710 3.960 0.002 0.000 0.246 317 G C 0.446 175.349 174.900 0.006 0.000 0.984 317 G CA -0.295 44.801 45.100 -0.007 0.000 0.633 317 G HN 0.546 nan 8.290 nan 0.000 0.525 318 G N -0.206 108.592 108.800 -0.002 0.000 2.539 318 G HA2 0.437 4.399 3.960 0.002 0.000 0.258 318 G HA3 0.437 4.399 3.960 0.002 0.000 0.258 318 G C -0.364 174.529 174.900 -0.011 0.000 1.202 318 G CA 0.457 45.580 45.100 0.039 0.000 0.851 318 G HN 0.294 nan 8.290 nan 0.000 0.556 319 D N 0.676 121.072 120.400 -0.008 0.000 2.402 319 D HA 0.012 4.653 4.640 0.002 0.000 0.235 319 D C 1.658 177.934 176.300 -0.039 0.000 1.226 319 D CA -0.490 53.501 54.000 -0.015 0.000 0.918 319 D CB 0.675 41.475 40.800 -0.000 0.000 1.043 319 D HN 0.482 nan 8.370 nan 0.000 0.506 320 E N 2.159 122.328 120.200 -0.052 0.000 2.338 320 E HA -0.185 4.167 4.350 0.002 0.000 0.197 320 E C 1.236 177.813 176.600 -0.038 0.000 1.007 320 E CA 1.007 57.360 56.400 -0.077 0.000 0.849 320 E CB -0.777 28.879 29.700 -0.073 0.000 0.774 320 E HN 0.495 nan 8.360 nan 0.000 0.506 321 T N -1.132 113.424 114.554 0.003 0.000 2.915 321 T HA -0.055 4.297 4.350 0.002 0.000 0.269 321 T C 2.049 176.796 174.700 0.077 0.000 1.071 321 T CA 1.054 63.188 62.100 0.056 0.000 1.132 321 T CB -0.563 68.360 68.868 0.090 0.000 0.878 321 T HN 0.023 nan 8.240 nan 0.000 0.479 322 V N 1.686 121.621 119.914 0.036 0.000 2.469 322 V HA -0.115 4.007 4.120 0.002 0.000 0.251 322 V C 2.625 178.725 176.094 0.011 0.000 1.064 322 V CA 1.087 63.409 62.300 0.036 0.000 1.066 322 V CB -0.745 31.083 31.823 0.009 0.000 0.667 322 V HN 0.462 nan 8.190 nan 0.000 0.461 323 I N 0.148 120.703 120.570 -0.026 0.000 2.286 323 I HA -0.166 4.005 4.170 0.002 0.000 0.248 323 I C 2.146 178.239 176.117 -0.040 0.000 1.115 323 I CA 1.454 62.749 61.300 -0.009 0.000 1.392 323 I CB -1.190 36.798 38.000 -0.021 0.000 1.065 323 I HN 0.342 nan 8.210 nan 0.000 0.418 324 D N -0.461 119.867 120.400 -0.120 0.000 2.277 324 D HA -0.078 4.563 4.640 0.002 0.000 0.208 324 D C 0.525 176.466 176.300 -0.599 0.000 0.962 324 D CA 0.965 54.764 54.000 -0.336 0.000 0.865 324 D CB -0.033 40.524 40.800 -0.405 0.000 0.939 324 D HN 0.480 nan 8.370 nan 0.000 0.510 325 H N -0.684 118.394 119.070 0.013 0.000 2.336 325 H HA 0.174 4.732 4.556 0.002 0.000 0.230 325 H C -1.728 173.606 175.328 0.011 0.000 1.426 325 H CA -1.173 54.882 56.048 0.011 0.000 1.359 325 H CB 1.334 31.100 29.762 0.006 0.000 1.555 325 H HN -0.020 nan 8.280 nan 0.000 0.512 326 P HA -0.167 nan 4.420 nan 0.000 0.234 326 P C 1.227 178.559 177.300 0.053 0.000 1.167 326 P CA 0.788 63.919 63.100 0.052 0.000 0.763 326 P CB 0.521 32.243 31.700 0.036 0.000 0.835 327 E N 1.322 121.563 120.200 0.068 0.000 2.333 327 E HA -0.182 4.170 4.350 0.002 0.000 0.198 327 E C 1.364 177.991 176.600 0.045 0.000 1.007 327 E CA 0.887 57.320 56.400 0.055 0.000 0.845 327 E CB -0.664 29.071 29.700 0.060 0.000 0.766 327 E HN 0.337 nan 8.360 nan 0.000 0.507 328 R N 0.457 120.988 120.500 0.053 0.000 2.310 328 R HA 0.285 4.627 4.340 0.002 0.000 0.202 328 R C 0.870 177.185 176.300 0.025 0.000 0.933 328 R CA -0.229 55.892 56.100 0.035 0.000 1.054 328 R CB 0.036 30.360 30.300 0.040 0.000 0.985 328 R HN 0.110 nan 8.270 nan 0.000 0.489 329 L N 2.029 123.267 121.223 0.025 0.000 2.482 329 L HA 0.097 4.438 4.340 0.002 0.000 0.273 329 L C -1.879 174.998 176.870 0.011 0.000 1.228 329 L CA -1.826 53.023 54.840 0.015 0.000 0.827 329 L CB 0.031 42.097 42.059 0.011 0.000 1.099 329 L HN -0.231 nan 8.230 nan 0.000 0.494 330 P HA -0.051 nan 4.420 nan 0.000 0.260 330 P C -1.141 176.164 177.300 0.007 0.000 1.172 330 P CA 0.399 63.502 63.100 0.005 0.000 0.760 330 P CB 0.344 32.047 31.700 0.005 0.000 0.773 331 Q N 1.869 121.676 119.800 0.012 0.000 2.333 331 Q HA 0.585 4.927 4.340 0.002 0.000 0.267 331 Q C -0.265 175.751 176.000 0.026 0.000 1.012 331 Q CA -0.797 55.024 55.803 0.030 0.000 0.824 331 Q CB 2.531 31.285 28.738 0.027 0.000 1.290 331 Q HN 0.421 nan 8.270 nan 0.000 0.449 332 A N 2.282 125.146 122.820 0.075 0.000 2.425 332 A HA 0.090 4.411 4.320 0.002 0.000 0.249 332 A C 1.063 178.617 177.584 -0.049 0.000 1.084 332 A CA 0.019 52.083 52.037 0.044 0.000 0.781 332 A CB 0.389 19.474 19.000 0.140 0.000 1.019 332 A HN 0.821 nan 8.150 nan 0.000 0.490 333 Q N -0.124 119.563 119.800 -0.188 0.000 2.135 333 Q HA -0.153 4.188 4.340 0.002 0.000 0.204 333 Q C -0.713 174.991 176.000 -0.495 0.000 0.981 333 Q CA 1.521 57.058 55.803 -0.444 0.000 0.856 333 Q CB -0.151 28.080 28.738 -0.845 0.000 0.902 333 Q HN 0.769 nan 8.270 nan 0.000 0.425 334 Y N -0.131 120.173 120.300 0.006 0.000 2.341 334 Y HA 0.378 4.929 4.550 0.002 0.000 0.338 334 Y C -0.637 175.222 175.900 -0.070 0.000 0.965 334 Y CA -0.869 57.219 58.100 -0.020 0.000 1.108 334 Y CB 1.429 39.883 38.460 -0.010 0.000 1.180 334 Y HN -0.126 nan 8.280 nan 0.000 0.458 335 Q N 3.952 123.769 119.800 0.028 0.000 2.394 335 Q HA 0.576 4.917 4.340 0.002 0.000 0.259 335 Q C -1.161 174.796 176.000 -0.071 0.000 1.021 335 Q CA -0.239 55.471 55.803 -0.154 0.000 0.805 335 Q CB 1.542 30.141 28.738 -0.232 0.000 1.226 335 Q HN 0.631 nan 8.270 nan 0.000 0.476 336 I N 2.457 122.993 120.570 -0.057 0.000 2.362 336 I HA 0.237 4.409 4.170 0.002 0.000 0.289 336 I C 0.096 176.220 176.117 0.011 0.000 0.994 336 I CA -0.863 60.435 61.300 -0.004 0.000 1.158 336 I CB 1.341 39.352 38.000 0.019 0.000 1.315 336 I HN 0.344 nan 8.210 nan 0.000 0.451 337 E N 5.000 125.210 120.200 0.017 0.000 2.366 337 E HA 0.125 4.476 4.350 0.002 0.000 0.266 337 E C -1.251 175.406 176.600 0.094 0.000 1.051 337 E CA -0.218 56.208 56.400 0.043 0.000 0.884 337 E CB 1.519 31.229 29.700 0.017 0.000 1.006 337 E HN 0.426 nan 8.360 nan 0.000 0.417 338 Y N 1.595 121.887 120.300 -0.014 0.000 2.326 338 Y HA 0.288 4.840 4.550 0.002 0.000 0.331 338 Y C -0.455 175.439 175.900 -0.009 0.000 0.962 338 Y CA -0.616 57.478 58.100 -0.010 0.000 1.167 338 Y CB 0.913 39.370 38.460 -0.005 0.000 1.148 338 Y HN 0.236 nan 8.280 nan 0.000 0.463 339 K N 4.265 124.469 120.400 -0.327 0.000 2.118 339 K HA 0.733 5.055 4.320 0.002 0.000 0.254 339 K C -0.640 175.816 176.600 -0.240 0.000 0.961 339 K CA -1.021 55.152 56.287 -0.191 0.000 0.876 339 K CB 1.539 33.956 32.500 -0.139 0.000 1.077 339 K HN 0.755 nan 8.250 nan 0.000 0.440 340 A N 2.094 124.856 122.820 -0.098 0.000 2.488 340 A HA 0.043 4.365 4.320 0.002 0.000 0.249 340 A C 0.380 177.911 177.584 -0.087 0.000 1.083 340 A CA 0.136 52.134 52.037 -0.065 0.000 0.768 340 A CB 0.117 19.103 19.000 -0.025 0.000 1.017 340 A HN 0.798 nan 8.150 nan 0.000 0.496 341 K N 0.627 120.980 120.400 -0.078 0.000 2.418 341 K HA 0.016 4.337 4.320 0.002 0.000 0.195 341 K C 0.193 176.770 176.600 -0.038 0.000 1.035 341 K CA 1.175 57.422 56.287 -0.068 0.000 1.003 341 K CB -0.063 32.402 32.500 -0.058 0.000 0.793 341 K HN 0.823 nan 8.250 nan 0.000 0.494 342 K N -1.441 118.942 120.400 -0.027 0.000 2.579 342 K HA 0.354 4.675 4.320 0.002 0.000 0.284 342 K C -1.148 175.441 176.600 -0.018 0.000 0.990 342 K CA -0.839 55.438 56.287 -0.016 0.000 0.880 342 K CB 1.593 34.092 32.500 -0.002 0.000 1.488 342 K HN -0.284 nan 8.250 nan 0.000 0.425 343 S N -0.298 115.391 115.700 -0.018 0.000 2.610 343 S HA 0.848 5.320 4.470 0.002 0.000 0.273 343 S C 0.144 174.733 174.600 -0.018 0.000 1.274 343 S CA 0.319 58.499 58.200 -0.033 0.000 1.023 343 S CB 1.187 64.365 63.200 -0.036 0.000 0.962 343 S HN 1.007 nan 8.310 nan 0.000 0.523 344 G N 0.821 109.581 108.800 -0.066 0.000 2.553 344 G HA2 0.217 4.178 3.960 0.002 0.000 0.106 344 G HA3 0.217 4.178 3.960 0.002 0.000 0.106 344 G C -2.165 172.612 174.900 -0.205 0.000 1.126 344 G CA -0.704 44.389 45.100 -0.013 0.000 1.075 344 G HN 0.549 nan 8.290 nan 0.000 0.472 345 Y N -0.536 119.777 120.300 0.023 0.000 2.477 345 Y HA 0.569 5.121 4.550 0.002 0.000 0.347 345 Y C 0.369 176.268 175.900 -0.001 0.000 0.981 345 Y CA -0.894 57.212 58.100 0.010 0.000 1.033 345 Y CB 2.593 41.051 38.460 -0.004 0.000 1.245 345 Y HN 0.345 nan 8.280 nan 0.000 0.455 346 V N 2.470 122.460 119.914 0.127 0.000 2.485 346 V HA 0.027 4.148 4.120 0.002 0.000 0.287 346 V C 0.739 176.876 176.094 0.070 0.000 1.022 346 V CA 1.117 63.464 62.300 0.079 0.000 1.067 346 V CB 0.520 32.375 31.823 0.053 0.000 0.967 346 V HN 1.081 nan 8.190 nan 0.000 0.479 347 T N 0.956 115.540 114.554 0.050 0.000 2.971 347 T HA 0.323 4.674 4.350 0.002 0.000 0.252 347 T C 0.313 175.022 174.700 0.015 0.000 1.022 347 T CA -0.150 61.964 62.100 0.023 0.000 0.980 347 T CB 0.370 69.252 68.868 0.022 0.000 1.044 347 T HN 0.632 nan 8.240 nan 0.000 0.501 348 E N 0.571 120.784 120.200 0.021 0.000 2.321 348 E HA 0.610 4.962 4.350 0.002 0.000 0.278 348 E C -1.832 174.776 176.600 0.014 0.000 0.902 348 E CA -0.688 55.721 56.400 0.015 0.000 0.758 348 E CB 2.731 32.440 29.700 0.015 0.000 1.213 348 E HN 0.173 nan 8.360 nan 0.000 0.426 349 L N 2.489 123.717 121.223 0.007 0.000 2.457 349 L HA 0.354 4.696 4.340 0.002 0.000 0.266 349 L C -0.813 176.052 176.870 -0.008 0.000 0.979 349 L CA -0.958 53.881 54.840 -0.002 0.000 0.857 349 L CB 1.816 43.873 42.059 -0.005 0.000 1.213 349 L HN 0.306 nan 8.230 nan 0.000 0.418 350 V N 2.451 122.357 119.914 -0.013 0.000 2.397 350 V HA 0.028 4.149 4.120 0.002 0.000 0.262 350 V C 1.309 177.386 176.094 -0.028 0.000 1.047 350 V CA 0.307 62.599 62.300 -0.012 0.000 1.003 350 V CB 0.934 32.751 31.823 -0.009 0.000 1.037 350 V HN 0.901 nan 8.190 nan 0.000 0.480 351 S N 4.239 119.929 115.700 -0.016 0.000 2.359 351 S HA -0.199 4.273 4.470 0.002 0.000 0.223 351 S C 1.872 176.436 174.600 -0.061 0.000 1.039 351 S CA 1.856 60.041 58.200 -0.025 0.000 1.042 351 S CB -0.266 62.939 63.200 0.008 0.000 0.915 351 S HN 0.856 nan 8.310 nan 0.000 0.439 352 N N 1.384 120.067 118.700 -0.028 0.000 2.188 352 N HA -0.064 4.677 4.740 0.002 0.000 0.184 352 N C 1.127 176.528 175.510 -0.182 0.000 1.018 352 N CA 1.074 54.094 53.050 -0.051 0.000 0.858 352 N CB -0.518 38.021 38.487 0.087 0.000 0.989 352 N HN 0.334 nan 8.380 nan 0.000 0.426 353 D N 0.557 120.894 120.400 -0.105 0.000 2.194 353 D HA 0.055 4.696 4.640 0.002 0.000 0.204 353 D C 2.052 178.264 176.300 -0.148 0.000 0.964 353 D CA 0.230 54.165 54.000 -0.108 0.000 0.846 353 D CB -0.088 40.679 40.800 -0.055 0.000 0.962 353 D HN 0.269 nan 8.370 nan 0.000 0.490 354 I N 0.825 121.309 120.570 -0.144 0.000 2.286 354 I HA -0.170 4.002 4.170 0.002 0.000 0.248 354 I C 2.490 178.486 176.117 -0.201 0.000 1.115 354 I CA 1.286 62.497 61.300 -0.149 0.000 1.392 354 I CB -0.419 37.513 38.000 -0.113 0.000 1.065 354 I HN 0.016 nan 8.210 nan 0.000 0.418 355 G N 0.602 109.201 108.800 -0.334 0.000 2.421 355 G HA2 -0.189 3.773 3.960 0.002 0.000 0.216 355 G HA3 -0.189 3.773 3.960 0.002 0.000 0.216 355 G C 1.716 176.287 174.900 -0.549 0.000 1.171 355 G CA 0.931 45.688 45.100 -0.572 0.000 0.775 355 G HN 0.245 nan 8.290 nan 0.000 0.543 356 V N 1.675 121.288 119.914 -0.502 0.000 2.332 356 V HA -0.177 3.944 4.120 0.002 0.000 0.248 356 V C 3.343 179.391 176.094 -0.077 0.000 1.055 356 V CA 2.086 64.295 62.300 -0.151 0.000 1.038 356 V CB -0.983 30.801 31.823 -0.066 0.000 0.651 356 V HN 0.493 nan 8.190 nan 0.000 0.450 357 A N -0.568 122.191 122.820 -0.102 0.000 1.883 357 A HA -0.170 4.151 4.320 0.002 0.000 0.217 357 A C 1.874 179.432 177.584 -0.044 0.000 1.186 357 A CA 1.811 53.806 52.037 -0.069 0.000 0.624 357 A CB -0.602 18.339 19.000 -0.099 0.000 0.822 357 A HN 0.510 nan 8.150 nan 0.000 0.444 362 G N 0.406 109.231 108.800 0.041 0.000 2.183 362 G HA2 -0.111 3.850 3.960 0.002 0.000 0.168 362 G HA3 -0.111 3.850 3.960 0.002 0.000 0.168 362 G C 0.751 175.673 174.900 0.037 0.000 1.008 362 G CA 0.335 45.458 45.100 0.039 0.000 0.677 362 G HN 0.324 nan 8.290 nan 0.000 0.498 363 A N -0.347 122.497 122.820 0.039 0.000 2.066 363 A HA 0.616 4.938 4.320 0.002 0.000 0.218 363 A C 1.565 179.173 177.584 0.040 0.000 1.157 363 A CA 2.145 54.204 52.037 0.036 0.000 0.670 363 A CB -0.026 18.994 19.000 0.034 0.000 0.804 363 A HN 1.913 nan 8.150 nan 0.000 0.453 364 G N -1.378 107.450 108.800 0.047 0.000 2.725 364 G HA2 0.566 4.528 3.960 0.002 0.000 0.288 364 G HA3 0.566 4.528 3.960 0.002 0.000 0.288 364 G C -0.993 173.928 174.900 0.035 0.000 1.399 364 G CA -0.970 44.156 45.100 0.043 0.000 0.859 364 G HN 0.221 nan 8.290 nan 0.000 0.479 365 R N 0.111 120.624 120.500 0.022 0.000 2.474 365 R HA 0.440 4.781 4.340 0.002 0.000 0.295 365 R C 0.727 177.034 176.300 0.012 0.000 0.980 365 R CA -0.792 55.318 56.100 0.017 0.000 0.934 365 R CB 2.219 32.526 30.300 0.011 0.000 1.101 365 R HN 0.328 nan 8.270 nan 0.000 0.469 366 L N 0.718 121.950 121.223 0.016 0.000 2.127 366 L HA 0.012 4.354 4.340 0.002 0.000 0.203 366 L C 1.107 177.982 176.870 0.008 0.000 1.080 366 L CA 1.204 56.052 54.840 0.012 0.000 0.768 366 L CB 0.204 42.274 42.059 0.018 0.000 0.924 366 L HN 0.749 nan 8.230 nan 0.000 0.444 367 T N -4.326 110.234 114.554 0.010 0.000 2.924 367 T HA 0.162 4.514 4.350 0.002 0.000 0.291 367 T C 0.552 175.256 174.700 0.008 0.000 1.045 367 T CA -0.761 61.344 62.100 0.008 0.000 1.015 367 T CB 2.413 71.287 68.868 0.009 0.000 1.103 367 T HN -0.027 nan 8.240 nan 0.000 0.496 368 K N 0.413 120.816 120.400 0.006 0.000 2.360 368 K HA -0.111 4.210 4.320 0.002 0.000 0.201 368 K C 1.622 178.227 176.600 0.007 0.000 1.046 368 K CA 1.597 57.888 56.287 0.006 0.000 0.940 368 K CB -0.023 32.480 32.500 0.004 0.000 0.748 368 K HN 0.752 nan 8.250 nan 0.000 0.465 369 E N 0.256 120.460 120.200 0.008 0.000 2.442 369 E HA -0.023 4.329 4.350 0.002 0.000 0.195 369 E C -0.471 176.135 176.600 0.011 0.000 1.030 369 E CA -0.072 56.333 56.400 0.008 0.000 0.869 369 E CB 0.334 30.038 29.700 0.007 0.000 0.857 369 E HN 0.291 nan 8.360 nan 0.000 0.505 370 D N 1.375 121.782 120.400 0.012 0.000 2.362 370 D HA 0.062 4.704 4.640 0.002 0.000 0.242 370 D C -0.289 176.021 176.300 0.016 0.000 1.132 370 D CA 0.448 54.457 54.000 0.015 0.000 0.907 370 D CB 0.625 41.435 40.800 0.017 0.000 1.195 370 D HN -0.048 nan 8.370 nan 0.000 0.429 371 D N 0.728 121.139 120.400 0.018 0.000 2.198 371 D HA 0.389 5.031 4.640 0.002 0.000 0.247 371 D C 0.192 176.505 176.300 0.023 0.000 1.010 371 D CA -0.410 53.602 54.000 0.020 0.000 0.880 371 D CB 2.003 42.814 40.800 0.019 0.000 1.209 371 D HN 0.167 nan 8.370 nan 0.000 0.451 372 I N 0.874 121.458 120.570 0.024 0.000 2.525 372 I HA 0.081 4.252 4.170 0.002 0.000 0.301 372 I C -0.043 176.089 176.117 0.026 0.000 0.992 372 I CA -0.659 60.656 61.300 0.026 0.000 1.162 372 I CB 1.865 39.881 38.000 0.026 0.000 1.332 372 I HN 0.167 nan 8.210 nan 0.000 0.458 373 D N 5.934 126.351 120.400 0.027 0.000 2.373 373 D HA 0.229 4.870 4.640 0.002 0.000 0.227 373 D C 0.709 177.023 176.300 0.023 0.000 1.091 373 D CA -0.217 53.799 54.000 0.026 0.000 0.840 373 D CB 1.340 42.158 40.800 0.031 0.000 1.060 373 D HN 0.399 nan 8.370 nan 0.000 0.502 374 L N 2.795 124.030 121.223 0.019 0.000 2.376 374 L HA -0.019 4.323 4.340 0.002 0.000 0.219 374 L C 2.102 178.974 176.870 0.004 0.000 1.133 374 L CA 0.608 55.456 54.840 0.013 0.000 0.816 374 L CB -0.108 41.960 42.059 0.015 0.000 0.933 374 L HN 0.404 nan 8.230 nan 0.000 0.449 375 A N -0.168 122.658 122.820 0.010 0.000 2.132 375 A HA 0.133 4.455 4.320 0.002 0.000 0.213 375 A C 1.040 178.633 177.584 0.016 0.000 1.154 375 A CA 0.348 52.390 52.037 0.009 0.000 0.753 375 A CB -0.180 18.831 19.000 0.019 0.000 0.826 375 A HN 0.168 nan 8.150 nan 0.000 0.469 376 V N -3.795 116.136 119.914 0.029 0.000 2.973 376 V HA 0.917 5.038 4.120 0.002 0.000 0.314 376 V C 0.314 176.429 176.094 0.035 0.000 1.066 376 V CA 0.026 62.363 62.300 0.062 0.000 1.021 376 V CB 0.828 32.692 31.823 0.069 0.000 1.076 376 V HN 1.291 nan 8.190 nan 0.000 0.462 377 G N 1.390 110.233 108.800 0.072 0.000 2.350 377 G HA2 0.304 4.265 3.960 0.002 0.000 0.276 377 G HA3 0.304 4.265 3.960 0.002 0.000 0.276 377 G C -1.854 173.100 174.900 0.090 0.000 1.313 377 G CA -0.411 44.712 45.100 0.040 0.000 0.903 377 G HN 0.857 nan 8.290 nan 0.000 0.490 378 I N 0.669 121.268 120.570 0.048 0.000 2.545 378 I HA 0.582 4.754 4.170 0.002 0.000 0.292 378 I C -0.217 175.936 176.117 0.059 0.000 1.040 378 I CA -0.979 60.363 61.300 0.070 0.000 1.068 378 I CB 1.475 39.474 38.000 -0.003 0.000 1.251 378 I HN 0.346 nan 8.210 nan 0.000 0.424 379 V N 6.577 126.564 119.914 0.121 0.000 2.350 379 V HA 0.394 4.516 4.120 0.002 0.000 0.285 379 V C 0.217 176.347 176.094 0.059 0.000 1.014 379 V CA -0.680 61.664 62.300 0.074 0.000 0.831 379 V CB 1.718 33.607 31.823 0.111 0.000 1.000 379 V HN 0.437 nan 8.190 nan 0.000 0.433 380 L N 4.791 126.030 121.223 0.027 0.000 2.410 380 L HA 0.350 4.692 4.340 0.002 0.000 0.273 380 L C 0.992 177.879 176.870 0.029 0.000 1.152 380 L CA -0.084 54.769 54.840 0.021 0.000 0.855 380 L CB 0.492 42.553 42.059 0.005 0.000 1.129 380 L HN 0.618 nan 8.230 nan 0.000 0.463 381 N N 1.832 120.554 118.700 0.036 0.000 2.205 381 N HA 0.116 4.858 4.740 0.002 0.000 0.201 381 N C -0.352 175.173 175.510 0.026 0.000 1.128 381 N CA 0.243 53.314 53.050 0.034 0.000 0.867 381 N CB 0.710 39.222 38.487 0.040 0.000 0.996 381 N HN 0.453 nan 8.380 nan 0.000 0.503 382 K N 0.638 121.054 120.400 0.026 0.000 2.523 382 K HA 0.408 4.729 4.320 0.002 0.000 0.257 382 K C -0.389 176.224 176.600 0.022 0.000 0.932 382 K CA -0.492 55.809 56.287 0.024 0.000 0.812 382 K CB 2.614 35.129 32.500 0.025 0.000 1.326 382 K HN -0.229 nan 8.250 nan 0.000 0.433 383 K N 1.166 121.579 120.400 0.022 0.000 2.346 383 K HA 0.523 4.844 4.320 0.002 0.000 0.238 383 K C 0.423 177.038 176.600 0.025 0.000 1.039 383 K CA -1.013 55.285 56.287 0.018 0.000 0.861 383 K CB 1.277 33.784 32.500 0.012 0.000 1.278 383 K HN 0.530 nan 8.250 nan 0.000 0.460 384 I N 1.513 122.093 120.570 0.017 0.000 2.741 384 I HA -0.099 4.072 4.170 0.002 0.000 0.288 384 I C 1.299 177.423 176.117 0.011 0.000 1.192 384 I CA 1.505 62.813 61.300 0.014 0.000 1.426 384 I CB -0.379 37.622 38.000 0.002 0.000 1.367 384 I HN 0.986 nan 8.210 nan 0.000 0.563 385 G N 4.122 112.936 108.800 0.023 0.000 2.194 385 G HA2 -0.203 3.758 3.960 0.002 0.000 0.236 385 G HA3 -0.203 3.758 3.960 0.002 0.000 0.236 385 G C -0.067 174.932 174.900 0.165 0.000 0.987 385 G CA -0.476 44.633 45.100 0.015 0.000 0.635 385 G HN 0.584 nan 8.290 nan 0.000 0.520 386 D N 0.961 121.440 120.400 0.131 0.000 2.304 386 D HA 0.432 5.074 4.640 0.002 0.000 0.250 386 D C 0.634 176.972 176.300 0.064 0.000 1.107 386 D CA -0.041 54.026 54.000 0.112 0.000 0.885 386 D CB 1.286 42.114 40.800 0.047 0.000 1.192 386 D HN 0.403 nan 8.370 nan 0.000 0.436 387 K N 0.857 121.208 120.400 -0.081 0.000 2.382 387 K HA 0.323 4.644 4.320 0.002 0.000 0.275 387 K C -0.927 175.530 176.600 -0.238 0.000 1.009 387 K CA -0.229 55.781 56.287 -0.463 0.000 0.970 387 K CB 0.672 32.910 32.500 -0.436 0.000 0.934 387 K HN 0.165 nan 8.250 nan 0.000 0.479 388 V N 3.836 123.597 119.914 -0.254 0.000 2.808 388 V HA 0.283 4.404 4.120 0.002 0.000 0.308 388 V C -1.416 174.604 176.094 -0.122 0.000 1.099 388 V CA -0.629 61.594 62.300 -0.128 0.000 0.920 388 V CB 2.034 33.819 31.823 -0.063 0.000 1.014 388 V HN 0.937 nan 8.190 nan 0.000 0.425 389 E N 3.578 123.728 120.200 -0.082 0.000 2.248 389 E HA 0.331 4.682 4.350 0.002 0.000 0.272 389 E C -0.594 175.977 176.600 -0.049 0.000 1.008 389 E CA -0.640 55.721 56.400 -0.065 0.000 0.856 389 E CB 2.032 31.701 29.700 -0.052 0.000 1.120 389 E HN 0.784 nan 8.360 nan 0.000 0.397 390 E N 0.533 120.708 120.200 -0.042 0.000 2.465 390 E HA -0.006 4.345 4.350 0.002 0.000 0.260 390 E C 0.653 177.228 176.600 -0.043 0.000 0.980 390 E CA 1.002 57.378 56.400 -0.040 0.000 0.927 390 E CB 0.036 29.716 29.700 -0.033 0.000 0.934 390 E HN 0.765 nan 8.360 nan 0.000 0.459 391 G N 3.596 112.364 108.800 -0.052 0.000 2.225 391 G HA2 -0.346 3.616 3.960 0.002 0.000 0.254 391 G HA3 -0.346 3.616 3.960 0.002 0.000 0.254 391 G C 0.231 175.105 174.900 -0.043 0.000 0.988 391 G CA 0.386 45.455 45.100 -0.052 0.000 0.625 391 G HN 0.654 nan 8.290 nan 0.000 0.527 392 E N 1.073 121.251 120.200 -0.037 0.000 2.366 392 E HA 0.509 4.860 4.350 0.002 0.000 0.266 392 E C 0.513 177.105 176.600 -0.014 0.000 1.051 392 E CA 0.139 56.524 56.400 -0.024 0.000 0.884 392 E CB 0.643 30.328 29.700 -0.026 0.000 1.006 392 E HN 0.182 nan 8.360 nan 0.000 0.417 393 S N 3.648 119.349 115.700 0.003 0.000 2.465 393 S HA 0.067 4.538 4.470 0.002 0.000 0.280 393 S C 1.126 175.759 174.600 0.055 0.000 1.232 393 S CA -0.313 57.905 58.200 0.031 0.000 1.066 393 S CB 0.121 63.340 63.200 0.033 0.000 0.929 393 S HN 0.567 nan 8.310 nan 0.000 0.494 394 L N 4.407 125.693 121.223 0.105 0.000 2.179 394 L HA 0.181 4.523 4.340 0.002 0.000 0.208 394 L C 0.079 177.013 176.870 0.107 0.000 1.096 394 L CA 0.425 55.339 54.840 0.124 0.000 0.779 394 L CB -0.359 41.827 42.059 0.212 0.000 0.922 394 L HN 0.709 nan 8.230 nan 0.000 0.443 395 L N -5.755 115.547 121.223 0.131 0.000 2.869 395 L HA 0.517 4.858 4.340 0.002 0.000 0.265 395 L C -0.940 175.988 176.870 0.097 0.000 1.011 395 L CA -0.651 54.240 54.840 0.085 0.000 0.913 395 L CB 1.546 43.620 42.059 0.026 0.000 1.490 395 L HN -0.419 nan 8.230 nan 0.000 0.410 396 T N 1.736 116.338 114.554 0.081 0.000 2.792 396 T HA 0.718 5.069 4.350 0.002 0.000 0.280 396 T C -0.189 174.550 174.700 0.064 0.000 0.990 396 T CA -0.094 62.033 62.100 0.046 0.000 0.960 396 T CB 1.042 69.918 68.868 0.013 0.000 0.939 396 T HN 0.543 nan 8.240 nan 0.000 0.439 397 I N 3.822 124.398 120.570 0.010 0.000 2.325 397 I HA 0.215 4.386 4.170 0.002 0.000 0.291 397 I C 0.398 176.498 176.117 -0.029 0.000 1.019 397 I CA -0.607 60.716 61.300 0.038 0.000 1.302 397 I CB 0.530 38.553 38.000 0.038 0.000 1.401 397 I HN 0.512 nan 8.210 nan 0.000 0.485 398 H N 4.973 124.068 119.070 0.042 0.000 2.641 398 H HA 0.318 4.876 4.556 0.002 0.000 0.295 398 H C -0.439 174.926 175.328 0.060 0.000 1.070 398 H CA -0.202 55.876 56.048 0.049 0.000 1.257 398 H CB 1.649 31.428 29.762 0.029 0.000 1.393 398 H HN 0.482 nan 8.280 nan 0.000 0.464 399 S N 2.229 118.025 115.700 0.159 0.000 2.542 399 S HA 0.198 4.670 4.470 0.002 0.000 0.293 399 S C 0.550 175.264 174.600 0.191 0.000 1.089 399 S CA -0.802 57.498 58.200 0.166 0.000 0.961 399 S CB 1.090 64.386 63.200 0.160 0.000 1.062 399 S HN 0.594 nan 8.310 nan 0.000 0.483 400 N N 1.939 120.730 118.700 0.153 0.000 2.230 400 N HA 0.251 4.992 4.740 0.002 0.000 0.202 400 N C -0.467 175.182 175.510 0.232 0.000 1.119 400 N CA 0.190 53.314 53.050 0.124 0.000 0.851 400 N CB 0.297 38.816 38.487 0.053 0.000 0.990 400 N HN 0.491 nan 8.380 nan 0.000 0.497 401 R N 0.087 120.747 120.500 0.267 0.000 2.670 401 R HA 0.308 4.650 4.340 0.002 0.000 0.289 401 R C 0.749 177.098 176.300 0.082 0.000 0.965 401 R CA -0.500 55.720 56.100 0.200 0.000 0.899 401 R CB 1.694 32.052 30.300 0.096 0.000 1.173 401 R HN 0.050 nan 8.270 nan 0.000 0.456 402 Q N 0.305 120.033 119.800 -0.119 0.000 2.119 402 Q HA -0.130 4.212 4.340 0.002 0.000 0.201 402 Q C 0.046 175.938 176.000 -0.180 0.000 0.972 402 Q CA 1.172 56.749 55.803 -0.377 0.000 0.847 402 Q CB 0.105 28.633 28.738 -0.350 0.000 0.903 402 Q HN 0.397 nan 8.270 nan 0.000 0.433 403 D N 0.385 120.737 120.400 -0.081 0.000 2.380 403 D HA 0.084 4.725 4.640 0.002 0.000 0.230 403 D C -0.044 176.246 176.300 -0.016 0.000 1.154 403 D CA -0.284 53.689 54.000 -0.045 0.000 0.859 403 D CB 1.295 42.079 40.800 -0.026 0.000 1.045 403 D HN -0.014 nan 8.370 nan 0.000 0.495 404 V N 0.923 120.830 119.914 -0.012 0.000 2.988 404 V HA 0.274 4.395 4.120 0.002 0.000 0.356 404 V C 0.861 176.966 176.094 0.018 0.000 1.380 404 V CA -0.468 61.839 62.300 0.011 0.000 1.184 404 V CB 0.577 32.412 31.823 0.021 0.000 1.204 404 V HN 0.159 nan 8.190 nan 0.000 0.530 405 D N 2.878 123.285 120.400 0.012 0.000 2.123 405 D HA -0.198 4.443 4.640 0.002 0.000 0.196 405 D C 1.903 178.217 176.300 0.024 0.000 0.992 405 D CA 2.198 56.209 54.000 0.018 0.000 0.833 405 D CB -0.065 40.740 40.800 0.009 0.000 0.954 405 D HN 0.768 nan 8.370 nan 0.000 0.455 406 D N 0.915 121.326 120.400 0.017 0.000 2.092 406 D HA -0.146 4.495 4.640 0.002 0.000 0.193 406 D C 2.148 178.455 176.300 0.012 0.000 0.994 406 D CA 0.919 54.928 54.000 0.015 0.000 0.828 406 D CB -0.842 39.966 40.800 0.013 0.000 0.963 406 D HN 0.145 nan 8.370 nan 0.000 0.450 407 V N 0.682 120.602 119.914 0.010 0.000 2.343 407 V HA -0.199 3.922 4.120 0.002 0.000 0.247 407 V C 2.929 179.016 176.094 -0.011 0.000 1.051 407 V CA 1.323 63.619 62.300 -0.005 0.000 1.036 407 V CB -0.360 31.463 31.823 -0.000 0.000 0.654 407 V HN 0.127 nan 8.190 nan 0.000 0.451 408 V N -0.346 119.589 119.914 0.034 0.000 2.427 408 V HA -0.250 3.872 4.120 0.002 0.000 0.248 408 V C 2.391 178.548 176.094 0.105 0.000 1.051 408 V CA 1.950 64.312 62.300 0.105 0.000 1.048 408 V CB -0.642 31.283 31.823 0.169 0.000 0.666 408 V HN 0.539 nan 8.190 nan 0.000 0.456 409 K N 0.054 120.490 120.400 0.062 0.000 2.057 409 K HA -0.187 4.134 4.320 0.002 0.000 0.206 409 K C 2.232 178.847 176.600 0.026 0.000 1.050 409 K CA 1.257 57.574 56.287 0.051 0.000 0.935 409 K CB -0.212 32.309 32.500 0.035 0.000 0.715 409 K HN 0.163 nan 8.250 nan 0.000 0.439 410 K N 1.575 121.975 120.400 0.000 0.000 2.063 410 K HA -0.093 4.228 4.320 0.002 0.000 0.208 410 K C 1.751 178.320 176.600 -0.052 0.000 1.048 410 K CA 1.362 57.635 56.287 -0.023 0.000 0.928 410 K CB -0.377 32.103 32.500 -0.033 0.000 0.713 410 K HN 0.055 nan 8.250 nan 0.000 0.442 411 L N 0.558 121.719 121.223 -0.103 0.000 2.083 411 L HA -0.209 4.132 4.340 0.002 0.000 0.209 411 L C 1.870 178.696 176.870 -0.074 0.000 1.083 411 L CA 1.390 56.104 54.840 -0.211 0.000 0.752 411 L CB -0.597 41.117 42.059 -0.575 0.000 0.899 411 L HN 0.211 nan 8.230 nan 0.000 0.433 412 D N -0.116 120.326 120.400 0.071 0.000 2.133 412 D HA -0.193 4.449 4.640 0.002 0.000 0.195 412 D C 2.377 178.720 176.300 0.072 0.000 0.997 412 D CA 1.872 55.961 54.000 0.147 0.000 0.840 412 D CB -0.178 40.699 40.800 0.129 0.000 0.947 412 D HN 0.379 nan 8.370 nan 0.000 0.452 413 S N -0.675 115.045 115.700 0.034 0.000 2.481 413 S HA -0.011 4.460 4.470 0.002 0.000 0.231 413 S C 1.763 176.370 174.600 0.011 0.000 0.996 413 S CA 0.729 58.942 58.200 0.021 0.000 0.942 413 S CB 0.064 63.272 63.200 0.012 0.000 0.768 413 S HN 0.011 nan 8.310 nan 0.000 0.520 414 S N 0.565 116.264 115.700 -0.002 0.000 2.524 414 S HA 0.455 4.927 4.470 0.002 0.000 0.215 414 S C 0.258 174.856 174.600 -0.003 0.000 0.986 414 S CA -0.344 57.847 58.200 -0.015 0.000 0.911 414 S CB -0.027 63.143 63.200 -0.050 0.000 0.805 414 S HN 0.483 nan 8.310 nan 0.000 0.501 415 I N 1.782 122.366 120.570 0.022 0.000 2.433 415 I HA 0.354 4.525 4.170 0.002 0.000 0.292 415 I C -0.666 175.481 176.117 0.050 0.000 1.001 415 I CA -0.212 61.112 61.300 0.041 0.000 1.119 415 I CB 2.218 40.266 38.000 0.081 0.000 1.289 415 I HN -0.126 nan 8.210 nan 0.000 0.438 416 T N 6.585 121.164 114.554 0.042 0.000 2.824 416 T HA 0.629 4.980 4.350 0.002 0.000 0.282 416 T C -0.354 174.375 174.700 0.048 0.000 0.993 416 T CA -0.401 61.725 62.100 0.042 0.000 0.967 416 T CB 1.526 70.413 68.868 0.032 0.000 0.960 416 T HN 0.257 nan 8.240 nan 0.000 0.441 417 I N 2.583 123.183 120.570 0.051 0.000 2.406 417 I HA 0.763 4.935 4.170 0.002 0.000 0.290 417 I C 0.208 176.364 176.117 0.065 0.000 0.999 417 I CA -0.538 60.798 61.300 0.059 0.000 1.124 417 I CB 1.459 39.486 38.000 0.045 0.000 1.289 417 I HN 0.839 nan 8.210 nan 0.000 0.441 418 A N 4.587 127.462 122.820 0.092 0.000 3.201 418 A HA 0.499 4.821 4.320 0.002 0.000 0.303 418 A C -1.476 176.200 177.584 0.153 0.000 1.173 418 A CA -0.453 51.640 52.037 0.093 0.000 0.621 418 A CB 0.801 19.836 19.000 0.059 0.000 1.468 418 A HN 0.510 nan 8.150 nan 0.000 0.632 419 D N 0.005 120.475 120.400 0.116 0.000 2.377 419 D HA 0.242 4.883 4.640 0.002 0.000 0.245 419 D C 0.154 176.464 176.300 0.017 0.000 1.196 419 D CA 0.057 54.139 54.000 0.138 0.000 0.962 419 D CB 0.251 41.101 40.800 0.082 0.000 1.127 419 D HN 0.507 nan 8.370 nan 0.000 0.471 420 H N 0.471 119.339 119.070 -0.337 0.000 3.115 420 H HA 0.157 4.714 4.556 0.002 0.000 0.324 420 H C -0.687 174.432 175.328 -0.349 0.000 1.007 420 H CA 0.272 55.824 56.048 -0.826 0.000 1.385 420 H CB 0.005 29.184 29.762 -0.972 0.000 1.351 420 H HN 0.121 nan 8.280 nan 0.000 0.592 421 V N 3.211 122.536 119.914 -0.982 0.000 3.102 421 V HA 0.522 4.643 4.120 0.002 0.000 0.312 421 V C 0.211 175.845 176.094 -0.767 0.000 1.135 421 V CA -0.620 61.290 62.300 -0.651 0.000 1.022 421 V CB 1.297 32.969 31.823 -0.252 0.000 1.056 421 V HN 0.638 nan 8.190 nan 0.000 0.436 422 V N -0.232 119.483 119.914 -0.331 0.000 2.881 422 V HA 0.597 4.718 4.120 0.002 0.000 0.303 422 V C 0.766 176.802 176.094 -0.098 0.000 1.070 422 V CA 0.239 62.450 62.300 -0.148 0.000 1.074 422 V CB 1.147 32.957 31.823 -0.022 0.000 1.012 422 V HN 1.317 nan 8.190 nan 0.000 0.482 423 S N 4.374 120.045 115.700 -0.048 0.000 2.549 423 S HA 0.285 4.757 4.470 0.002 0.000 0.286 423 S C -1.640 172.951 174.600 -0.015 0.000 1.314 423 S CA -0.788 57.397 58.200 -0.024 0.000 1.062 423 S CB -0.055 63.140 63.200 -0.008 0.000 0.865 423 S HN 0.960 nan 8.310 nan 0.000 0.498 424 P HA 0.110 nan 4.420 nan 0.000 0.271 424 P C -0.526 176.767 177.300 -0.012 0.000 1.218 424 P CA -0.332 62.776 63.100 0.014 0.000 0.780 424 P CB 0.120 31.842 31.700 0.038 0.000 0.901 425 T N 2.925 117.472 114.554 -0.012 0.000 2.867 425 T HA -0.011 4.340 4.350 0.002 0.000 0.297 425 T C 1.359 175.883 174.700 -0.295 0.000 0.989 425 T CA 0.030 62.063 62.100 -0.111 0.000 1.159 425 T CB 0.167 68.985 68.868 -0.084 0.000 0.928 425 T HN 0.326 nan 8.240 nan 0.000 0.538 426 L N 5.042 126.118 121.223 -0.244 0.000 2.102 426 L HA 0.256 4.597 4.340 0.002 0.000 0.202 426 L C 0.621 177.286 176.870 -0.342 0.000 1.076 426 L CA 1.456 56.153 54.840 -0.238 0.000 0.761 426 L CB 0.171 42.156 42.059 -0.124 0.000 0.921 426 L HN 0.532 nan 8.230 nan 0.000 0.444 427 I N 0.655 121.055 120.570 -0.284 0.000 2.307 427 I HA 0.137 4.309 4.170 0.002 0.000 0.287 427 I C 0.851 176.833 176.117 -0.225 0.000 1.054 427 I CA -0.129 61.047 61.300 -0.207 0.000 1.218 427 I CB 0.372 38.310 38.000 -0.102 0.000 1.398 427 I HN 0.303 nan 8.210 nan 0.000 0.475 428 H N 4.168 123.233 119.070 -0.009 0.000 2.448 428 H HA 0.171 4.729 4.556 0.002 0.000 0.292 428 H C 0.510 175.835 175.328 -0.005 0.000 1.035 428 H CA 0.588 56.632 56.048 -0.006 0.000 1.349 428 H CB 0.806 30.565 29.762 -0.006 0.000 1.425 428 H HN 0.424 nan 8.280 nan 0.000 0.539 429 K N 0.148 120.604 120.400 0.094 0.000 2.572 429 K HA 0.378 4.699 4.320 0.002 0.000 0.263 429 K C -1.826 174.781 176.600 0.011 0.000 0.932 429 K CA -0.331 55.986 56.287 0.050 0.000 0.838 429 K CB 1.871 34.402 32.500 0.051 0.000 1.366 429 K HN -0.103 nan 8.250 nan 0.000 0.425 430 I N 5.467 126.039 120.570 0.003 0.000 2.389 430 I HA 0.428 4.599 4.170 0.002 0.000 0.288 430 I C -0.600 175.509 176.117 -0.014 0.000 0.999 430 I CA -0.807 60.487 61.300 -0.011 0.000 1.129 430 I CB 1.413 39.409 38.000 -0.006 0.000 1.288 430 I HN 0.470 nan 8.210 nan 0.000 0.444 431 I N 5.482 126.026 120.570 -0.042 0.000 2.378 431 I HA 0.241 4.413 4.170 0.002 0.000 0.291 431 I C 0.751 176.855 176.117 -0.022 0.000 0.992 431 I CA -0.158 61.108 61.300 -0.057 0.000 1.154 431 I CB 2.040 39.911 38.000 -0.215 0.000 1.315 431 I HN 0.608 nan 8.210 nan 0.000 0.448 432 T N 0.494 115.059 114.554 0.017 0.000 3.132 432 T HA 0.450 4.802 4.350 0.002 0.000 0.274 432 T C 0.178 174.905 174.700 0.046 0.000 1.011 432 T CA -0.284 61.830 62.100 0.024 0.000 0.899 432 T CB 0.033 68.911 68.868 0.017 0.000 1.089 432 T HN 0.600 nan 8.240 nan 0.000 0.543 433 E N 0.000 120.251 120.200 0.086 0.000 2.725 433 E HA 0.000 4.351 4.350 0.002 0.000 0.291 433 E CA 0.000 56.464 56.400 0.106 0.000 0.976 433 E CB 0.000 29.750 29.700 0.083 0.000 0.812 433 E HN 0.000 nan 8.360 nan 0.000 0.440