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 2wcd_1_J DATA FIRST_RESID 8 DATA SEQUENCE KTVEVVKNAI ETADGALDLY NKYLDQVIPW QTFDETIKEL SRFKQEYSQA DATA SEQUENCE ASVLVGDIKT LLMDSQDKYF EATQTVYEWC GVATQLLAAY ILLFDEYNEK DATA SEQUENCE KASAQKDILI KVLDDGITKL NEAQKSLLVS SQSFNNASGK LLALDSQLTN DATA SEQUENCE DFSEKSSYFQ SQVDKIRKEA YAGAAAGVVA GPFGLIISYS IAAGVVEGKL DATA SEQUENCE IPELKNKLKS VQNFFTTLSN TVKQANKDID AAKLKLTTEI AAIGEIKTET DATA SEQUENCE ETTRFYVDYD DLMLSLLKEA AKKMINTCNE YQKRH 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.599 176.600 -0.001 0.000 0.988 8 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 8 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 9 T N -0.535 114.018 114.554 -0.001 0.000 3.026 9 T HA 0.034 4.384 4.350 -0.001 0.000 0.245 9 T C 1.478 176.177 174.700 -0.002 0.000 1.004 9 T CA 0.593 62.692 62.100 -0.002 0.000 1.069 9 T CB 0.582 69.448 68.868 -0.002 0.000 1.005 9 T HN 0.041 nan 8.240 nan 0.000 0.472 10 V N 1.863 121.776 119.914 -0.002 0.000 2.871 10 V HA 0.048 4.167 4.120 -0.001 0.000 0.256 10 V C 2.285 178.378 176.094 -0.002 0.000 1.082 10 V CA 1.529 63.828 62.300 -0.002 0.000 1.105 10 V CB -0.237 31.585 31.823 -0.002 0.000 0.713 10 V HN 0.500 nan 8.190 nan 0.000 0.473 11 E N -0.376 119.823 120.200 -0.001 0.000 2.331 11 E HA -0.183 4.167 4.350 -0.001 0.000 0.199 11 E C 2.034 178.633 176.600 -0.002 0.000 1.008 11 E CA 1.433 57.833 56.400 -0.001 0.000 0.843 11 E CB 0.073 29.772 29.700 -0.001 0.000 0.761 11 E HN 0.555 nan 8.360 nan 0.000 0.507 12 V N 0.118 120.031 119.914 -0.002 0.000 2.307 12 V HA -0.245 3.874 4.120 -0.001 0.000 0.245 12 V C 2.383 178.475 176.094 -0.003 0.000 1.045 12 V CA 1.407 63.705 62.300 -0.003 0.000 1.024 12 V CB -0.201 31.620 31.823 -0.003 0.000 0.651 12 V HN 0.196 nan 8.190 nan 0.000 0.449 13 V N 0.540 120.452 119.914 -0.003 0.000 2.255 13 V HA -0.357 3.762 4.120 -0.001 0.000 0.247 13 V C 2.400 178.493 176.094 -0.003 0.000 1.051 13 V CA 2.610 64.908 62.300 -0.004 0.000 1.018 13 V CB -0.877 30.944 31.823 -0.004 0.000 0.641 13 V HN 0.661 nan 8.190 nan 0.000 0.445 14 K N 0.887 121.286 120.400 -0.002 0.000 2.001 14 K HA -0.322 3.998 4.320 -0.001 0.000 0.214 14 K C 2.074 178.673 176.600 -0.001 0.000 1.050 14 K CA 2.521 58.808 56.287 -0.001 0.000 0.934 14 K CB -0.481 32.019 32.500 -0.000 0.000 0.718 14 K HN 0.413 nan 8.250 nan 0.000 0.443 15 N N 0.179 118.879 118.700 -0.001 0.000 2.149 15 N HA -0.151 4.588 4.740 -0.001 0.000 0.188 15 N C 1.540 177.049 175.510 -0.001 0.000 1.019 15 N CA 1.706 54.755 53.050 -0.000 0.000 0.857 15 N CB -0.324 38.163 38.487 -0.001 0.000 0.997 15 N HN 0.422 nan 8.380 nan 0.000 0.426 16 A N -0.134 122.685 122.820 -0.002 0.000 1.929 16 A HA -0.018 4.301 4.320 -0.001 0.000 0.216 16 A C 2.221 179.803 177.584 -0.004 0.000 1.176 16 A CA 0.781 52.816 52.037 -0.004 0.000 0.628 16 A CB -0.613 18.384 19.000 -0.006 0.000 0.816 16 A HN 0.283 nan 8.150 nan 0.000 0.444 17 I N 0.602 121.170 120.570 -0.003 0.000 2.151 17 I HA -0.265 3.904 4.170 -0.001 0.000 0.243 17 I C 2.345 178.463 176.117 0.001 0.000 1.080 17 I CA 1.893 63.192 61.300 -0.002 0.000 1.339 17 I CB -0.352 37.648 38.000 -0.001 0.000 1.039 17 I HN 0.448 nan 8.210 nan 0.000 0.409 18 E N -1.004 119.197 120.200 0.002 0.000 2.106 18 E HA -0.179 4.171 4.350 -0.001 0.000 0.192 18 E C 2.092 178.696 176.600 0.005 0.000 0.984 18 E CA 1.642 58.044 56.400 0.004 0.000 0.806 18 E CB -0.266 29.437 29.700 0.005 0.000 0.750 18 E HN 0.485 nan 8.360 nan 0.000 0.458 19 T N 1.190 115.745 114.554 0.003 0.000 2.684 19 T HA -0.186 4.163 4.350 -0.001 0.000 0.267 19 T C 2.044 176.746 174.700 0.003 0.000 1.036 19 T CA 1.423 63.524 62.100 0.003 0.000 1.148 19 T CB -0.233 68.635 68.868 -0.001 0.000 0.863 19 T HN 0.263 nan 8.240 nan 0.000 0.436 20 A N 1.369 124.188 122.820 -0.001 0.000 1.972 20 A HA -0.145 4.174 4.320 -0.001 0.000 0.219 20 A C 2.135 179.722 177.584 0.005 0.000 1.169 20 A CA 1.802 53.836 52.037 -0.004 0.000 0.635 20 A CB -0.658 18.336 19.000 -0.010 0.000 0.810 20 A HN 0.436 nan 8.150 nan 0.000 0.446 21 D N -0.114 120.291 120.400 0.009 0.000 2.081 21 D HA -0.093 4.547 4.640 -0.001 0.000 0.194 21 D C 2.130 178.446 176.300 0.028 0.000 0.986 21 D CA 1.854 55.864 54.000 0.017 0.000 0.837 21 D CB -0.797 40.012 40.800 0.015 0.000 0.985 21 D HN 0.276 nan 8.370 nan 0.000 0.448 22 G N 0.193 109.008 108.800 0.025 0.000 2.499 22 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.221 22 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.221 22 G C 1.601 176.527 174.900 0.043 0.000 1.109 22 G CA 1.485 46.604 45.100 0.032 0.000 0.749 22 G HN 0.476 nan 8.290 nan 0.000 0.568 23 A N 0.762 123.603 122.820 0.036 0.000 1.835 23 A HA 0.053 4.372 4.320 -0.001 0.000 0.215 23 A C 2.392 180.030 177.584 0.090 0.000 1.199 23 A CA 1.304 53.366 52.037 0.042 0.000 0.615 23 A CB -0.666 18.337 19.000 0.006 0.000 0.838 23 A HN 0.323 nan 8.150 nan 0.000 0.444 24 L N -0.424 120.848 121.223 0.081 0.000 1.991 24 L HA -0.346 3.993 4.340 -0.001 0.000 0.221 24 L C 2.405 179.388 176.870 0.188 0.000 1.079 24 L CA 2.142 57.075 54.840 0.155 0.000 0.778 24 L CB -0.900 41.220 42.059 0.102 0.000 0.893 24 L HN 0.429 nan 8.230 nan 0.000 0.437 25 D N -0.306 120.160 120.400 0.110 0.000 2.177 25 D HA -0.275 4.365 4.640 -0.001 0.000 0.189 25 D C 1.894 178.253 176.300 0.099 0.000 1.002 25 D CA 1.557 55.608 54.000 0.085 0.000 0.845 25 D CB -0.537 40.298 40.800 0.058 0.000 0.960 25 D HN 0.191 nan 8.370 nan 0.000 0.447 26 L N -0.266 121.020 121.223 0.106 0.000 2.081 26 L HA -0.223 4.117 4.340 -0.001 0.000 0.212 26 L C 2.221 179.199 176.870 0.180 0.000 1.080 26 L CA 1.556 56.465 54.840 0.115 0.000 0.754 26 L CB -0.727 41.386 42.059 0.090 0.000 0.893 26 L HN 0.109 nan 8.230 nan 0.000 0.433 27 Y N 0.934 121.276 120.300 0.070 0.000 2.030 27 Y HA -0.339 4.210 4.550 -0.000 0.000 0.274 27 Y C 2.268 178.231 175.900 0.105 0.000 1.153 27 Y CA 2.352 60.508 58.100 0.093 0.000 1.115 27 Y CB -0.918 37.575 38.460 0.055 0.000 0.969 27 Y HN 0.449 nan 8.280 nan 0.000 0.488 28 N N 0.098 118.715 118.700 -0.139 0.000 2.039 28 N HA -0.232 4.507 4.740 -0.001 0.000 0.193 28 N C 1.912 177.352 175.510 -0.116 0.000 1.044 28 N CA 1.498 54.405 53.050 -0.240 0.000 0.847 28 N CB -0.409 38.025 38.487 -0.087 0.000 1.030 28 N HN 0.289 nan 8.380 nan 0.000 0.422 29 K N 0.126 120.521 120.400 -0.008 0.000 2.117 29 K HA -0.328 3.992 4.320 -0.001 0.000 0.215 29 K C 2.039 178.672 176.600 0.054 0.000 1.053 29 K CA 1.737 58.042 56.287 0.030 0.000 0.935 29 K CB -0.283 32.255 32.500 0.063 0.000 0.719 29 K HN 0.304 nan 8.250 nan 0.000 0.460 30 Y N 0.472 120.739 120.300 -0.055 0.000 2.206 30 Y HA -0.096 4.454 4.550 -0.000 0.000 0.292 30 Y C 1.902 177.749 175.900 -0.090 0.000 1.123 30 Y CA 1.068 59.140 58.100 -0.046 0.000 1.142 30 Y CB -0.510 37.945 38.460 -0.009 0.000 1.006 30 Y HN 0.102 nan 8.280 nan 0.000 0.518 31 L N 0.787 121.827 121.223 -0.305 0.000 2.081 31 L HA -0.251 4.088 4.340 -0.001 0.000 0.212 31 L C 1.755 178.435 176.870 -0.316 0.000 1.080 31 L CA 2.226 56.809 54.840 -0.428 0.000 0.754 31 L CB -0.873 40.843 42.059 -0.572 0.000 0.893 31 L HN 0.230 nan 8.230 nan 0.000 0.433 32 D N -1.172 119.099 120.400 -0.217 0.000 2.103 32 D HA -0.170 4.469 4.640 -0.001 0.000 0.199 32 D C 2.162 178.388 176.300 -0.123 0.000 0.978 32 D CA 1.073 55.000 54.000 -0.122 0.000 0.829 32 D CB -0.195 40.566 40.800 -0.065 0.000 0.981 32 D HN 0.477 nan 8.370 nan 0.000 0.464 33 Q N 0.250 119.967 119.800 -0.138 0.000 2.197 33 Q HA -0.114 4.226 4.340 -0.001 0.000 0.207 33 Q C 2.193 178.079 176.000 -0.190 0.000 0.984 33 Q CA 0.832 56.564 55.803 -0.119 0.000 0.869 33 Q CB 0.097 28.806 28.738 -0.047 0.000 0.906 33 Q HN 0.189 nan 8.270 nan 0.000 0.426 34 V N 0.290 119.999 119.914 -0.341 0.000 2.599 34 V HA -0.034 4.086 4.120 -0.001 0.000 0.245 34 V C 1.109 177.095 176.094 -0.179 0.000 1.046 34 V CA 0.939 63.041 62.300 -0.331 0.000 1.065 34 V CB 0.262 31.755 31.823 -0.550 0.000 0.703 34 V HN 0.202 nan 8.190 nan 0.000 0.464 35 I N 1.673 122.155 120.570 -0.146 0.000 2.464 35 I HA 0.280 4.449 4.170 -0.001 0.000 0.277 35 I C -2.509 173.620 176.117 0.020 0.000 1.040 35 I CA -1.696 59.574 61.300 -0.050 0.000 1.153 35 I CB 1.740 39.728 38.000 -0.020 0.000 1.274 35 I HN 0.114 nan 8.210 nan 0.000 0.469 36 P HA -0.051 nan 4.420 nan 0.000 0.232 36 P C 0.934 178.292 177.300 0.096 0.000 1.738 36 P CA 0.141 63.251 63.100 0.016 0.000 0.948 36 P CB -0.197 31.471 31.700 -0.054 0.000 1.943 37 W N 0.978 122.263 121.300 -0.025 0.000 2.363 37 W HA -0.198 4.462 4.660 -0.000 0.000 0.296 37 W C 1.722 178.303 176.519 0.103 0.000 1.212 37 W CA 1.450 58.823 57.345 0.047 0.000 1.260 37 W CB -0.284 29.175 29.460 -0.000 0.000 1.131 37 W HN 0.186 nan 8.180 nan 0.000 0.530 38 Q N 0.087 120.026 119.800 0.232 0.000 1.985 38 Q HA -0.206 4.134 4.340 -0.001 0.000 0.207 38 Q C 2.157 178.186 176.000 0.048 0.000 0.996 38 Q CA 3.494 59.374 55.803 0.128 0.000 0.851 38 Q CB -0.947 27.840 28.738 0.082 0.000 0.921 38 Q HN -0.022 nan 8.270 nan 0.000 0.418 39 T N 0.321 114.886 114.554 0.018 0.000 2.720 39 T HA -0.147 4.203 4.350 -0.001 0.000 0.268 39 T C 1.345 176.003 174.700 -0.070 0.000 1.037 39 T CA 1.303 63.382 62.100 -0.035 0.000 1.144 39 T CB -0.537 68.295 68.868 -0.060 0.000 0.864 39 T HN 0.391 nan 8.240 nan 0.000 0.444 40 F N 2.340 122.146 119.950 -0.239 0.000 2.051 40 F HA -0.126 4.401 4.527 -0.001 0.000 0.296 40 F C 2.249 177.858 175.800 -0.318 0.000 1.122 40 F CA 1.700 59.493 58.000 -0.345 0.000 1.201 40 F CB -0.480 38.183 39.000 -0.561 0.000 0.978 40 F HN 0.033 nan 8.300 nan 0.000 0.472 41 D N 0.397 120.623 120.400 -0.290 0.000 2.106 41 D HA -0.226 4.414 4.640 -0.001 0.000 0.191 41 D C 2.078 178.250 176.300 -0.212 0.000 0.997 41 D CA 1.942 55.780 54.000 -0.269 0.000 0.834 41 D CB -0.352 40.447 40.800 -0.002 0.000 0.956 41 D HN 0.552 nan 8.370 nan 0.000 0.448 42 E N -0.552 119.584 120.200 -0.108 0.000 2.049 42 E HA -0.196 4.154 4.350 -0.001 0.000 0.198 42 E C 2.106 178.671 176.600 -0.059 0.000 1.007 42 E CA 1.581 57.949 56.400 -0.053 0.000 0.809 42 E CB -0.292 29.401 29.700 -0.011 0.000 0.749 42 E HN 0.222 nan 8.360 nan 0.000 0.450 43 T N 0.709 115.189 114.554 -0.123 0.000 2.759 43 T HA -0.130 4.220 4.350 -0.001 0.000 0.269 43 T C 1.779 176.417 174.700 -0.103 0.000 1.042 43 T CA 0.680 62.729 62.100 -0.084 0.000 1.140 43 T CB -0.041 68.680 68.868 -0.245 0.000 0.864 43 T HN 0.057 nan 8.240 nan 0.000 0.455 44 I N 0.784 121.173 120.570 -0.302 0.000 2.163 44 I HA -0.110 4.059 4.170 -0.001 0.000 0.240 44 I C 2.500 178.551 176.117 -0.110 0.000 1.081 44 I CA 1.536 62.672 61.300 -0.275 0.000 1.353 44 I CB -0.812 36.915 38.000 -0.455 0.000 1.054 44 I HN 0.313 nan 8.210 nan 0.000 0.407 45 K N 0.591 120.937 120.400 -0.090 0.000 1.987 45 K HA -0.284 4.036 4.320 -0.001 0.000 0.216 45 K C 1.991 178.590 176.600 -0.000 0.000 1.051 45 K CA 2.203 58.470 56.287 -0.033 0.000 0.942 45 K CB -0.294 32.193 32.500 -0.023 0.000 0.722 45 K HN 0.216 nan 8.250 nan 0.000 0.444 46 E N 1.065 121.271 120.200 0.009 0.000 2.130 46 E HA -0.213 4.137 4.350 -0.001 0.000 0.196 46 E C 1.660 178.275 176.600 0.025 0.000 0.998 46 E CA 1.575 57.969 56.400 -0.010 0.000 0.806 46 E CB -0.073 29.572 29.700 -0.091 0.000 0.738 46 E HN 0.283 nan 8.360 nan 0.000 0.459 47 L N -0.978 120.288 121.223 0.071 0.000 2.558 47 L HA 0.286 4.625 4.340 -0.001 0.000 0.225 47 L C 1.916 178.855 176.870 0.114 0.000 1.128 47 L CA 1.303 56.204 54.840 0.101 0.000 0.868 47 L CB -0.374 41.745 42.059 0.101 0.000 1.006 47 L HN 0.054 nan 8.230 nan 0.000 0.454 48 S N 0.361 116.099 115.700 0.064 0.000 2.388 48 S HA -0.120 4.350 4.470 -0.001 0.000 0.223 48 S C 2.191 176.828 174.600 0.062 0.000 1.034 48 S CA 0.847 59.072 58.200 0.041 0.000 0.963 48 S CB -0.345 62.856 63.200 0.001 0.000 0.827 48 S HN 0.663 nan 8.310 nan 0.000 0.481 49 R N -0.158 120.381 120.500 0.065 0.000 2.096 49 R HA -0.182 4.158 4.340 -0.001 0.000 0.240 49 R C 2.103 178.478 176.300 0.125 0.000 1.139 49 R CA 1.998 58.136 56.100 0.064 0.000 0.952 49 R CB -0.952 29.376 30.300 0.046 0.000 0.854 49 R HN 0.542 nan 8.270 nan 0.000 0.436 50 F N 1.809 121.786 119.950 0.045 0.000 2.027 50 F HA -0.298 4.229 4.527 -0.001 0.000 0.297 50 F C 2.528 178.412 175.800 0.139 0.000 1.129 50 F CA 2.450 60.523 58.000 0.122 0.000 1.195 50 F CB -0.360 38.694 39.000 0.090 0.000 0.960 50 F HN 0.001 nan 8.300 nan 0.000 0.485 51 K N -0.305 120.308 120.400 0.356 0.000 2.127 51 K HA -0.324 3.996 4.320 -0.001 0.000 0.208 51 K C 2.168 178.621 176.600 -0.245 0.000 1.047 51 K CA 1.894 58.129 56.287 -0.086 0.000 0.927 51 K CB -0.272 32.115 32.500 -0.188 0.000 0.716 51 K HN 0.424 nan 8.250 nan 0.000 0.450 52 Q N 1.043 120.793 119.800 -0.084 0.000 1.916 52 Q HA -0.145 4.195 4.340 -0.001 0.000 0.203 52 Q C 1.569 177.546 176.000 -0.038 0.000 0.983 52 Q CA 2.126 57.885 55.803 -0.072 0.000 0.846 52 Q CB -0.174 28.543 28.738 -0.035 0.000 0.909 52 Q HN 0.316 nan 8.270 nan 0.000 0.427 53 E N -0.883 119.304 120.200 -0.022 0.000 2.108 53 E HA -0.277 4.073 4.350 -0.001 0.000 0.203 53 E C 2.019 178.550 176.600 -0.115 0.000 1.022 53 E CA 1.789 58.148 56.400 -0.068 0.000 0.823 53 E CB -0.379 29.275 29.700 -0.077 0.000 0.744 53 E HN 0.463 nan 8.360 nan 0.000 0.456 54 Y N 0.408 120.627 120.300 -0.135 0.000 2.220 54 Y HA -0.203 4.347 4.550 -0.001 0.000 0.291 54 Y C 2.954 178.897 175.900 0.072 0.000 1.129 54 Y CA 1.215 59.281 58.100 -0.057 0.000 1.161 54 Y CB -0.323 38.077 38.460 -0.100 0.000 0.997 54 Y HN 0.005 nan 8.280 nan 0.000 0.522 55 S N 0.098 115.947 115.700 0.247 0.000 2.369 55 S HA -0.401 4.069 4.470 -0.001 0.000 0.225 55 S C 2.143 176.786 174.600 0.072 0.000 1.043 55 S CA 2.102 60.405 58.200 0.173 0.000 1.074 55 S CB -0.531 62.671 63.200 0.005 0.000 0.962 55 S HN 0.543 nan 8.310 nan 0.000 0.433 56 Q N 1.266 121.072 119.800 0.009 0.000 2.012 56 Q HA -0.160 4.179 4.340 -0.001 0.000 0.211 56 Q C 2.143 178.124 176.000 -0.032 0.000 1.009 56 Q CA 2.801 58.590 55.803 -0.023 0.000 0.866 56 Q CB -1.248 27.460 28.738 -0.051 0.000 0.945 56 Q HN 0.614 nan 8.270 nan 0.000 0.414 57 A N 0.473 123.249 122.820 -0.073 0.000 1.842 57 A HA -0.152 4.168 4.320 -0.001 0.000 0.217 57 A C 2.399 179.961 177.584 -0.036 0.000 1.206 57 A CA 2.980 54.963 52.037 -0.091 0.000 0.630 57 A CB -1.746 17.138 19.000 -0.193 0.000 0.839 57 A HN 0.728 nan 8.150 nan 0.000 0.447 58 A N -0.960 121.860 122.820 0.000 0.000 1.903 58 A HA -0.198 4.122 4.320 -0.001 0.000 0.219 58 A C 2.467 180.060 177.584 0.015 0.000 1.191 58 A CA 2.592 54.640 52.037 0.018 0.000 0.638 58 A CB -1.256 17.773 19.000 0.048 0.000 0.823 58 A HN 0.514 nan 8.150 nan 0.000 0.451 59 S N -1.181 114.535 115.700 0.027 0.000 2.392 59 S HA -0.206 4.264 4.470 -0.001 0.000 0.225 59 S C 1.941 176.543 174.600 0.004 0.000 1.041 59 S CA 1.623 59.834 58.200 0.019 0.000 1.100 59 S CB -0.829 62.382 63.200 0.019 0.000 1.029 59 S HN 0.477 nan 8.310 nan 0.000 0.424 60 V N 1.441 121.352 119.914 -0.006 0.000 2.392 60 V HA -0.158 3.962 4.120 -0.001 0.000 0.249 60 V C 2.116 178.204 176.094 -0.010 0.000 1.059 60 V CA 1.941 64.234 62.300 -0.011 0.000 1.051 60 V CB -0.377 31.433 31.823 -0.020 0.000 0.658 60 V HN 0.442 nan 8.190 nan 0.000 0.455 61 L N -0.613 120.603 121.223 -0.011 0.000 1.988 61 L HA -0.082 4.258 4.340 -0.001 0.000 0.207 61 L C 2.419 179.291 176.870 0.003 0.000 1.071 61 L CA 2.174 57.010 54.840 -0.007 0.000 0.744 61 L CB -0.590 41.463 42.059 -0.010 0.000 0.893 61 L HN 0.133 nan 8.230 nan 0.000 0.433 62 V N 0.312 120.228 119.914 0.003 0.000 2.527 62 V HA -0.301 3.819 4.120 -0.001 0.000 0.255 62 V C 2.436 178.536 176.094 0.011 0.000 1.081 62 V CA 1.911 64.215 62.300 0.007 0.000 1.092 62 V CB -1.292 30.532 31.823 0.002 0.000 0.673 62 V HN 0.716 nan 8.190 nan 0.000 0.470 63 G N -0.868 107.936 108.800 0.007 0.000 2.394 63 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.214 63 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.214 63 G C 1.215 176.119 174.900 0.006 0.000 1.176 63 G CA 0.829 45.933 45.100 0.006 0.000 0.786 63 G HN 0.505 nan 8.290 nan 0.000 0.533 64 D N 1.040 121.441 120.400 0.002 0.000 2.104 64 D HA -0.130 4.510 4.640 -0.001 0.000 0.194 64 D C 2.619 178.925 176.300 0.010 0.000 0.994 64 D CA 0.572 54.570 54.000 -0.004 0.000 0.830 64 D CB -0.235 40.559 40.800 -0.010 0.000 0.959 64 D HN 0.204 nan 8.370 nan 0.000 0.452 65 I N 1.050 121.640 120.570 0.034 0.000 2.185 65 I HA -0.277 3.892 4.170 -0.001 0.000 0.246 65 I C 2.302 178.479 176.117 0.100 0.000 1.088 65 I CA 1.221 62.572 61.300 0.085 0.000 1.347 65 I CB -0.939 37.111 38.000 0.083 0.000 1.041 65 I HN 0.113 nan 8.210 nan 0.000 0.415 66 K N 0.729 121.163 120.400 0.057 0.000 1.985 66 K HA -0.174 4.146 4.320 -0.001 0.000 0.210 66 K C 2.197 178.824 176.600 0.045 0.000 1.047 66 K CA 2.113 58.432 56.287 0.052 0.000 0.932 66 K CB -0.145 32.371 32.500 0.026 0.000 0.716 66 K HN 0.165 nan 8.250 nan 0.000 0.439 67 T N 1.908 116.472 114.554 0.018 0.000 2.592 67 T HA -0.216 4.133 4.350 -0.001 0.000 0.267 67 T C 1.801 176.491 174.700 -0.017 0.000 1.060 67 T CA 1.971 64.069 62.100 -0.003 0.000 1.167 67 T CB -0.291 68.567 68.868 -0.018 0.000 0.863 67 T HN 0.101 nan 8.240 nan 0.000 0.431 68 L N 0.341 121.537 121.223 -0.045 0.000 2.013 68 L HA -0.080 4.260 4.340 -0.001 0.000 0.212 68 L C 2.448 179.275 176.870 -0.071 0.000 1.073 68 L CA 1.521 56.248 54.840 -0.188 0.000 0.753 68 L CB -0.794 41.074 42.059 -0.319 0.000 0.890 68 L HN 0.287 nan 8.230 nan 0.000 0.432 69 L N -1.806 119.564 121.223 0.246 0.000 1.989 69 L HA -0.296 4.044 4.340 -0.001 0.000 0.211 69 L C 2.586 179.568 176.870 0.186 0.000 1.071 69 L CA 1.606 56.670 54.840 0.374 0.000 0.749 69 L CB -0.435 41.760 42.059 0.227 0.000 0.890 69 L HN 0.302 nan 8.230 nan 0.000 0.431 70 M N -0.778 118.879 119.600 0.094 0.000 2.108 70 M HA -0.245 4.234 4.480 -0.001 0.000 0.261 70 M C 1.851 178.183 176.300 0.053 0.000 1.066 70 M CA 1.556 56.890 55.300 0.056 0.000 1.107 70 M CB -0.562 32.055 32.600 0.027 0.000 1.356 70 M HN 0.220 nan 8.290 nan 0.000 0.406 71 D N 0.017 120.433 120.400 0.026 0.000 2.106 71 D HA -0.167 4.473 4.640 -0.001 0.000 0.191 71 D C 2.066 178.397 176.300 0.052 0.000 0.997 71 D CA 1.758 55.763 54.000 0.008 0.000 0.834 71 D CB -0.390 40.372 40.800 -0.062 0.000 0.956 71 D HN 0.246 nan 8.370 nan 0.000 0.448 72 S N 0.031 115.778 115.700 0.078 0.000 2.359 72 S HA -0.311 4.159 4.470 -0.001 0.000 0.222 72 S C 1.928 176.645 174.600 0.195 0.000 1.038 72 S CA 2.402 60.704 58.200 0.170 0.000 1.051 72 S CB -0.388 63.019 63.200 0.345 0.000 0.944 72 S HN 0.155 nan 8.310 nan 0.000 0.433 73 Q N 1.480 121.379 119.800 0.165 0.000 2.047 73 Q HA -0.216 4.123 4.340 -0.001 0.000 0.211 73 Q C 1.534 177.675 176.000 0.235 0.000 1.005 73 Q CA 2.838 58.738 55.803 0.161 0.000 0.866 73 Q CB -1.203 27.587 28.738 0.087 0.000 0.938 73 Q HN 0.591 nan 8.270 nan 0.000 0.414 74 D N -0.252 120.250 120.400 0.171 0.000 2.104 74 D HA -0.141 4.499 4.640 -0.001 0.000 0.194 74 D C 1.725 178.187 176.300 0.269 0.000 0.994 74 D CA 1.437 55.558 54.000 0.202 0.000 0.830 74 D CB -0.168 40.703 40.800 0.118 0.000 0.959 74 D HN 0.371 nan 8.370 nan 0.000 0.452 75 K N -0.618 119.904 120.400 0.203 0.000 2.147 75 K HA -0.162 4.158 4.320 -0.001 0.000 0.205 75 K C 2.098 178.823 176.600 0.208 0.000 1.049 75 K CA 0.534 56.924 56.287 0.172 0.000 0.936 75 K CB -0.173 32.401 32.500 0.124 0.000 0.722 75 K HN 0.238 nan 8.250 nan 0.000 0.446 76 Y N 0.829 121.214 120.300 0.142 0.000 2.133 76 Y HA -0.292 4.257 4.550 -0.001 0.000 0.287 76 Y C 2.097 178.097 175.900 0.166 0.000 1.134 76 Y CA 1.541 59.728 58.100 0.145 0.000 1.133 76 Y CB -0.590 37.959 38.460 0.150 0.000 0.987 76 Y HN 0.031 nan 8.280 nan 0.000 0.502 77 F N 1.408 121.470 119.950 0.187 0.000 2.027 77 F HA -0.329 4.198 4.527 -0.001 0.000 0.297 77 F C 2.427 178.231 175.800 0.007 0.000 1.129 77 F CA 2.543 60.589 58.000 0.076 0.000 1.195 77 F CB -1.124 37.934 39.000 0.097 0.000 0.960 77 F HN 0.304 nan 8.300 nan 0.000 0.485 78 E N 0.304 120.425 120.200 -0.131 0.000 2.045 78 E HA -0.354 3.996 4.350 -0.001 0.000 0.212 78 E C 2.297 178.759 176.600 -0.229 0.000 1.039 78 E CA 1.679 57.937 56.400 -0.237 0.000 0.860 78 E CB -0.700 29.002 29.700 0.004 0.000 0.776 78 E HN 0.527 nan 8.360 nan 0.000 0.467 79 A N 0.357 123.099 122.820 -0.129 0.000 1.859 79 A HA -0.326 3.994 4.320 -0.001 0.000 0.218 79 A C 2.540 180.032 177.584 -0.154 0.000 1.209 79 A CA 3.752 55.714 52.037 -0.125 0.000 0.639 79 A CB -1.785 17.153 19.000 -0.102 0.000 0.835 79 A HN 0.655 nan 8.150 nan 0.000 0.450 80 T N -3.048 111.361 114.554 -0.241 0.000 2.684 80 T HA -0.253 4.096 4.350 -0.001 0.000 0.267 80 T C 1.988 176.664 174.700 -0.041 0.000 1.036 80 T CA 1.651 63.677 62.100 -0.124 0.000 1.148 80 T CB -0.487 68.260 68.868 -0.202 0.000 0.863 80 T HN 0.411 nan 8.240 nan 0.000 0.436 81 Q N 0.846 120.508 119.800 -0.229 0.000 2.030 81 Q HA -0.129 4.211 4.340 -0.001 0.000 0.204 81 Q C 2.642 178.623 176.000 -0.033 0.000 0.986 81 Q CA 2.263 57.933 55.803 -0.221 0.000 0.843 81 Q CB -1.144 27.189 28.738 -0.675 0.000 0.904 81 Q HN 0.628 nan 8.270 nan 0.000 0.420 82 T N 0.883 115.382 114.554 -0.093 0.000 2.620 82 T HA -0.184 4.166 4.350 -0.001 0.000 0.267 82 T C 1.973 176.718 174.700 0.075 0.000 1.044 82 T CA 1.937 64.028 62.100 -0.014 0.000 1.161 82 T CB -0.440 68.398 68.868 -0.050 0.000 0.862 82 T HN 0.096 nan 8.240 nan 0.000 0.438 83 V N 0.291 120.251 119.914 0.076 0.000 2.237 83 V HA -0.193 3.927 4.120 -0.001 0.000 0.245 83 V C 1.965 178.211 176.094 0.253 0.000 1.046 83 V CA 2.102 64.490 62.300 0.147 0.000 1.007 83 V CB -0.860 31.009 31.823 0.077 0.000 0.638 83 V HN 0.569 nan 8.190 nan 0.000 0.445 84 Y N 1.186 121.576 120.300 0.150 0.000 2.228 84 Y HA -0.314 4.236 4.550 -0.001 0.000 0.285 84 Y C 2.415 178.368 175.900 0.089 0.000 1.178 84 Y CA 2.282 60.473 58.100 0.150 0.000 1.202 84 Y CB -0.147 38.384 38.460 0.119 0.000 0.974 84 Y HN 0.429 nan 8.280 nan 0.000 0.527 85 E N -1.129 119.155 120.200 0.139 0.000 2.028 85 E HA -0.238 4.112 4.350 -0.001 0.000 0.190 85 E C 1.877 178.474 176.600 -0.004 0.000 0.984 85 E CA 1.285 57.709 56.400 0.039 0.000 0.800 85 E CB -0.701 29.064 29.700 0.108 0.000 0.758 85 E HN 0.702 nan 8.360 nan 0.000 0.448 86 W N 1.245 122.500 121.300 -0.074 0.000 2.379 86 W HA -0.209 4.451 4.660 -0.001 0.000 0.307 86 W C 2.270 178.728 176.519 -0.102 0.000 1.200 86 W CA 0.929 58.226 57.345 -0.080 0.000 1.297 86 W CB -0.664 28.753 29.460 -0.071 0.000 1.140 86 W HN 0.050 nan 8.180 nan 0.000 0.507 87 C N 1.456 120.697 119.300 -0.099 0.000 2.399 87 C HA -0.066 4.394 4.460 -0.001 0.000 0.296 87 C C 2.634 177.327 174.990 -0.495 0.000 1.415 87 C CA 1.683 60.453 59.018 -0.413 0.000 1.798 87 C CB -1.857 25.878 27.740 -0.009 0.000 1.802 87 C HN 0.592 nan 8.230 nan 0.000 0.549 88 G N -1.269 107.262 108.800 -0.447 0.000 2.556 88 G HA2 0.014 3.974 3.960 -0.001 0.000 0.209 88 G HA3 0.014 3.974 3.960 -0.001 0.000 0.209 88 G C 1.635 176.331 174.900 -0.340 0.000 1.159 88 G CA 0.807 45.669 45.100 -0.396 0.000 0.828 88 G HN 0.413 nan 8.290 nan 0.000 0.553 89 V N 1.777 121.490 119.914 -0.336 0.000 2.343 89 V HA -0.056 4.064 4.120 -0.001 0.000 0.247 89 V C 2.985 178.870 176.094 -0.349 0.000 1.051 89 V CA 2.686 64.822 62.300 -0.273 0.000 1.036 89 V CB -0.730 30.974 31.823 -0.199 0.000 0.654 89 V HN 0.411 nan 8.190 nan 0.000 0.451 90 A N -0.131 122.317 122.820 -0.621 0.000 1.884 90 A HA -0.277 4.043 4.320 -0.001 0.000 0.219 90 A C 2.397 179.756 177.584 -0.374 0.000 1.197 90 A CA 3.178 54.823 52.037 -0.654 0.000 0.637 90 A CB -1.606 16.590 19.000 -1.340 0.000 0.827 90 A HN 0.596 nan 8.150 nan 0.000 0.450 91 T N 0.123 114.466 114.554 -0.352 0.000 2.665 91 T HA -0.218 4.132 4.350 -0.001 0.000 0.268 91 T C 2.054 176.676 174.700 -0.131 0.000 1.035 91 T CA 1.756 63.735 62.100 -0.201 0.000 1.151 91 T CB -0.374 68.393 68.868 -0.169 0.000 0.862 91 T HN 0.613 nan 8.240 nan 0.000 0.438 92 Q N 0.327 120.044 119.800 -0.138 0.000 2.112 92 Q HA -0.089 4.250 4.340 -0.001 0.000 0.206 92 Q C 2.464 178.429 176.000 -0.057 0.000 0.987 92 Q CA 1.253 57.004 55.803 -0.087 0.000 0.858 92 Q CB -0.437 28.248 28.738 -0.089 0.000 0.905 92 Q HN 0.495 nan 8.270 nan 0.000 0.420 93 L N 0.040 121.217 121.223 -0.077 0.000 2.044 93 L HA -0.163 4.177 4.340 -0.001 0.000 0.205 93 L C 2.303 179.188 176.870 0.025 0.000 1.075 93 L CA 0.516 55.337 54.840 -0.032 0.000 0.747 93 L CB -0.474 41.549 42.059 -0.060 0.000 0.903 93 L HN 0.270 nan 8.230 nan 0.000 0.435 94 L N 0.208 121.434 121.223 0.006 0.000 2.079 94 L HA -0.199 4.140 4.340 -0.001 0.000 0.210 94 L C 2.885 179.821 176.870 0.110 0.000 1.081 94 L CA 2.123 57.022 54.840 0.099 0.000 0.752 94 L CB -1.819 40.270 42.059 0.049 0.000 0.896 94 L HN 0.223 nan 8.230 nan 0.000 0.433 95 A N -0.301 122.538 122.820 0.031 0.000 1.902 95 A HA -0.112 4.207 4.320 -0.001 0.000 0.217 95 A C 2.553 180.147 177.584 0.016 0.000 1.181 95 A CA 1.795 53.838 52.037 0.010 0.000 0.623 95 A CB -0.619 18.373 19.000 -0.013 0.000 0.818 95 A HN 0.389 nan 8.150 nan 0.000 0.443 96 A N -1.024 121.818 122.820 0.037 0.000 1.877 96 A HA -0.117 4.203 4.320 -0.001 0.000 0.216 96 A C 2.161 179.807 177.584 0.102 0.000 1.186 96 A CA 1.782 53.852 52.037 0.054 0.000 0.620 96 A CB -0.979 18.055 19.000 0.055 0.000 0.822 96 A HN 0.887 nan 8.150 nan 0.000 0.443 97 Y N 0.854 121.167 120.300 0.021 0.000 2.128 97 Y HA -0.233 4.317 4.550 -0.001 0.000 0.284 97 Y C 1.899 177.841 175.900 0.070 0.000 1.154 97 Y CA 1.640 59.751 58.100 0.019 0.000 1.149 97 Y CB -0.319 38.096 38.460 -0.074 0.000 0.976 97 Y HN 0.234 nan 8.280 nan 0.000 0.505 98 I N 0.157 120.501 120.570 -0.377 0.000 2.361 98 I HA -0.239 3.930 4.170 -0.001 0.000 0.251 98 I C 2.357 178.355 176.117 -0.199 0.000 1.133 98 I CA 1.335 62.387 61.300 -0.413 0.000 1.413 98 I CB -1.337 36.558 38.000 -0.175 0.000 1.073 98 I HN 0.443 nan 8.210 nan 0.000 0.424 99 L N 0.586 121.757 121.223 -0.087 0.000 2.034 99 L HA -0.031 4.308 4.340 -0.001 0.000 0.203 99 L C 2.277 179.133 176.870 -0.023 0.000 1.074 99 L CA 1.523 56.338 54.840 -0.042 0.000 0.748 99 L CB -0.494 41.554 42.059 -0.019 0.000 0.905 99 L HN 0.026 nan 8.230 nan 0.000 0.439 100 L N -1.119 120.127 121.223 0.038 0.000 2.353 100 L HA -0.136 4.204 4.340 -0.001 0.000 0.220 100 L C 0.795 177.570 176.870 -0.159 0.000 1.133 100 L CA 1.024 55.863 54.840 -0.002 0.000 0.798 100 L CB -0.395 41.723 42.059 0.099 0.000 0.922 100 L HN 0.248 nan 8.230 nan 0.000 0.445 101 F N -0.959 118.898 119.950 -0.156 0.000 2.908 101 F HA 0.101 4.628 4.527 -0.001 0.000 0.328 101 F C 1.374 177.092 175.800 -0.138 0.000 1.211 101 F CA -0.483 57.421 58.000 -0.159 0.000 1.291 101 F CB 0.094 38.987 39.000 -0.178 0.000 0.962 101 F HN -0.093 nan 8.300 nan 0.000 0.505 102 D N 1.185 121.569 120.400 -0.027 0.000 2.087 102 D HA -0.134 4.506 4.640 -0.001 0.000 0.192 102 D C 0.371 176.672 176.300 0.003 0.000 0.993 102 D CA 1.496 55.482 54.000 -0.023 0.000 0.828 102 D CB 0.281 41.059 40.800 -0.038 0.000 0.968 102 D HN 0.357 nan 8.370 nan 0.000 0.448 103 E N -0.753 119.432 120.200 -0.026 0.000 2.166 103 E HA 0.123 4.473 4.350 -0.001 0.000 0.275 103 E C -0.832 175.750 176.600 -0.030 0.000 0.941 103 E CA -0.825 55.578 56.400 0.005 0.000 0.784 103 E CB 1.374 31.067 29.700 -0.012 0.000 1.115 103 E HN 0.176 nan 8.360 nan 0.000 0.399 104 Y N 3.409 123.680 120.300 -0.048 0.000 2.881 104 Y HA -0.154 4.396 4.550 -0.001 0.000 0.335 104 Y C 0.195 175.941 175.900 -0.257 0.000 1.263 104 Y CA 0.500 58.567 58.100 -0.056 0.000 1.572 104 Y CB 0.253 38.754 38.460 0.068 0.000 1.237 104 Y HN 0.439 nan 8.280 nan 0.000 0.568 105 N N 6.200 124.328 118.700 -0.952 0.000 2.527 105 N HA 0.008 4.747 4.740 -0.001 0.000 0.236 105 N C 0.707 175.987 175.510 -0.384 0.000 0.999 105 N CA -0.062 52.581 53.050 -0.679 0.000 0.935 105 N CB 0.652 38.562 38.487 -0.962 0.000 1.132 105 N HN 0.946 nan 8.380 nan 0.000 0.511 106 E N 2.691 122.920 120.200 0.047 0.000 2.153 106 E HA -0.168 4.182 4.350 -0.001 0.000 0.194 106 E C 0.545 177.231 176.600 0.143 0.000 0.988 106 E CA 1.020 57.588 56.400 0.280 0.000 0.811 106 E CB 0.433 30.274 29.700 0.235 0.000 0.746 106 E HN 0.392 nan 8.360 nan 0.000 0.466 107 K N 0.589 121.013 120.400 0.042 0.000 2.067 107 K HA -0.009 4.311 4.320 -0.001 0.000 0.203 107 K C 1.931 178.563 176.600 0.053 0.000 1.048 107 K CA 0.843 57.155 56.287 0.043 0.000 0.954 107 K CB -0.159 32.349 32.500 0.013 0.000 0.737 107 K HN 0.060 nan 8.250 nan 0.000 0.444 108 K N 1.047 121.465 120.400 0.029 0.000 2.504 108 K HA 0.095 4.415 4.320 -0.001 0.000 0.195 108 K C 1.907 178.647 176.600 0.233 0.000 1.036 108 K CA 0.473 56.820 56.287 0.101 0.000 0.984 108 K CB 0.046 32.594 32.500 0.080 0.000 0.788 108 K HN 0.060 nan 8.250 nan 0.000 0.488 109 A N 2.008 124.968 122.820 0.233 0.000 1.892 109 A HA -0.252 4.068 4.320 -0.001 0.000 0.218 109 A C 2.335 179.998 177.584 0.131 0.000 1.188 109 A CA 2.437 54.633 52.037 0.265 0.000 0.631 109 A CB -0.712 18.422 19.000 0.223 0.000 0.822 109 A HN 0.425 nan 8.150 nan 0.000 0.447 110 S N 0.097 115.866 115.700 0.114 0.000 2.368 110 S HA 0.052 4.522 4.470 -0.001 0.000 0.224 110 S C 2.130 176.750 174.600 0.034 0.000 1.029 110 S CA 1.431 59.671 58.200 0.067 0.000 0.988 110 S CB -0.788 62.449 63.200 0.063 0.000 0.838 110 S HN 0.944 nan 8.310 nan 0.000 0.462 111 A N 1.861 124.708 122.820 0.046 0.000 1.845 111 A HA -0.129 4.191 4.320 -0.001 0.000 0.215 111 A C 2.347 179.931 177.584 -0.000 0.000 1.195 111 A CA 1.972 54.025 52.037 0.027 0.000 0.616 111 A CB -1.343 17.682 19.000 0.042 0.000 0.832 111 A HN 0.534 nan 8.150 nan 0.000 0.443 112 Q N -0.002 119.806 119.800 0.013 0.000 2.156 112 Q HA -0.252 4.088 4.340 -0.001 0.000 0.211 112 Q C 2.096 177.997 176.000 -0.166 0.000 0.995 112 Q CA 2.495 58.253 55.803 -0.074 0.000 0.877 112 Q CB -0.257 28.360 28.738 -0.201 0.000 0.920 112 Q HN 0.563 nan 8.270 nan 0.000 0.416 113 K N -0.064 120.250 120.400 -0.144 0.000 1.985 113 K HA -0.162 4.158 4.320 -0.001 0.000 0.210 113 K C 1.593 178.132 176.600 -0.103 0.000 1.047 113 K CA 1.865 58.068 56.287 -0.141 0.000 0.932 113 K CB -0.437 32.017 32.500 -0.077 0.000 0.716 113 K HN 0.278 nan 8.250 nan 0.000 0.439 114 D N 0.907 121.270 120.400 -0.061 0.000 2.116 114 D HA -0.162 4.477 4.640 -0.001 0.000 0.193 114 D C 2.051 178.320 176.300 -0.052 0.000 0.998 114 D CA 1.137 55.109 54.000 -0.047 0.000 0.836 114 D CB -0.276 40.509 40.800 -0.025 0.000 0.951 114 D HN 0.256 nan 8.370 nan 0.000 0.449 115 I N 0.478 121.017 120.570 -0.051 0.000 2.099 115 I HA -0.270 3.900 4.170 -0.001 0.000 0.239 115 I C 2.527 178.604 176.117 -0.067 0.000 1.066 115 I CA 0.784 62.057 61.300 -0.046 0.000 1.324 115 I CB -0.291 37.688 38.000 -0.035 0.000 1.037 115 I HN 0.029 nan 8.210 nan 0.000 0.401 116 L N 0.419 121.567 121.223 -0.124 0.000 2.051 116 L HA -0.298 4.042 4.340 -0.001 0.000 0.214 116 L C 2.532 179.345 176.870 -0.095 0.000 1.076 116 L CA 1.735 56.482 54.840 -0.156 0.000 0.758 116 L CB -0.535 41.349 42.059 -0.293 0.000 0.890 116 L HN 0.315 nan 8.230 nan 0.000 0.433 117 I N -0.464 120.052 120.570 -0.091 0.000 2.110 117 I HA -0.336 3.834 4.170 -0.001 0.000 0.236 117 I C 2.684 178.774 176.117 -0.045 0.000 1.068 117 I CA 1.347 62.601 61.300 -0.076 0.000 1.333 117 I CB -0.357 37.595 38.000 -0.081 0.000 1.054 117 I HN 0.231 nan 8.210 nan 0.000 0.402 118 K N 0.814 121.195 120.400 -0.031 0.000 2.000 118 K HA -0.265 4.054 4.320 -0.001 0.000 0.218 118 K C 2.190 178.812 176.600 0.037 0.000 1.053 118 K CA 2.288 58.571 56.287 -0.008 0.000 0.946 118 K CB -0.489 32.009 32.500 -0.004 0.000 0.723 118 K HN 0.129 nan 8.250 nan 0.000 0.446 119 V N 1.628 121.580 119.914 0.064 0.000 2.324 119 V HA -0.274 3.846 4.120 -0.001 0.000 0.250 119 V C 2.158 178.433 176.094 0.302 0.000 1.060 119 V CA 1.854 64.258 62.300 0.174 0.000 1.042 119 V CB -0.239 31.636 31.823 0.087 0.000 0.650 119 V HN 0.362 nan 8.190 nan 0.000 0.450 120 L N -0.650 120.667 121.223 0.157 0.000 1.988 120 L HA -0.133 4.207 4.340 -0.001 0.000 0.207 120 L C 2.493 179.370 176.870 0.013 0.000 1.071 120 L CA 2.186 57.112 54.840 0.143 0.000 0.744 120 L CB -1.086 41.000 42.059 0.044 0.000 0.893 120 L HN 0.301 nan 8.230 nan 0.000 0.433 121 D N 0.116 120.494 120.400 -0.036 0.000 2.157 121 D HA -0.256 4.384 4.640 -0.001 0.000 0.191 121 D C 1.703 177.931 176.300 -0.120 0.000 1.004 121 D CA 1.717 55.664 54.000 -0.088 0.000 0.854 121 D CB -0.233 40.518 40.800 -0.081 0.000 0.936 121 D HN 0.298 nan 8.370 nan 0.000 0.446 122 D N -0.485 119.870 120.400 -0.076 0.000 2.088 122 D HA -0.102 4.538 4.640 -0.001 0.000 0.191 122 D C 2.211 178.291 176.300 -0.366 0.000 0.992 122 D CA 2.082 56.013 54.000 -0.115 0.000 0.831 122 D CB -0.773 40.042 40.800 0.025 0.000 0.973 122 D HN 0.215 nan 8.370 nan 0.000 0.447 123 G N 0.706 109.088 108.800 -0.698 0.000 2.469 123 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.220 123 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.220 123 G C 1.937 176.194 174.900 -1.071 0.000 1.136 123 G CA 0.942 44.890 45.100 -1.919 0.000 0.759 123 G HN 0.411 nan 8.290 nan 0.000 0.562 124 I N 0.721 120.929 120.570 -0.604 0.000 2.151 124 I HA -0.217 3.953 4.170 -0.001 0.000 0.243 124 I C 2.962 178.896 176.117 -0.305 0.000 1.080 124 I CA 1.740 62.819 61.300 -0.368 0.000 1.339 124 I CB -0.741 37.133 38.000 -0.210 0.000 1.039 124 I HN 0.148 nan 8.210 nan 0.000 0.409 125 T N 0.641 115.031 114.554 -0.273 0.000 2.668 125 T HA -0.155 4.195 4.350 -0.001 0.000 0.262 125 T C 1.936 176.501 174.700 -0.226 0.000 1.045 125 T CA 1.188 63.166 62.100 -0.203 0.000 1.152 125 T CB -0.150 68.624 68.868 -0.157 0.000 0.864 125 T HN 0.269 nan 8.240 nan 0.000 0.419 126 K N 0.742 120.968 120.400 -0.290 0.000 2.044 126 K HA -0.062 4.257 4.320 -0.001 0.000 0.210 126 K C 2.304 178.749 176.600 -0.259 0.000 1.049 126 K CA 1.154 57.286 56.287 -0.259 0.000 0.927 126 K CB -0.453 31.866 32.500 -0.301 0.000 0.713 126 K HN 0.281 nan 8.250 nan 0.000 0.443 127 L N 1.077 122.078 121.223 -0.369 0.000 2.017 127 L HA -0.240 4.099 4.340 -0.001 0.000 0.208 127 L C 2.408 179.160 176.870 -0.197 0.000 1.073 127 L CA 1.142 55.801 54.840 -0.302 0.000 0.745 127 L CB -0.615 41.215 42.059 -0.383 0.000 0.894 127 L HN 0.312 nan 8.230 nan 0.000 0.432 128 N N 0.574 119.163 118.700 -0.186 0.000 2.025 128 N HA -0.238 4.501 4.740 -0.001 0.000 0.194 128 N C 1.720 177.171 175.510 -0.099 0.000 1.044 128 N CA 1.740 54.714 53.050 -0.126 0.000 0.851 128 N CB -0.091 38.327 38.487 -0.115 0.000 1.036 128 N HN 0.283 nan 8.380 nan 0.000 0.422 129 E N -0.165 119.974 120.200 -0.101 0.000 2.118 129 E HA -0.173 4.177 4.350 -0.001 0.000 0.195 129 E C 1.859 178.421 176.600 -0.063 0.000 0.992 129 E CA 1.050 57.406 56.400 -0.074 0.000 0.804 129 E CB -0.177 29.479 29.700 -0.074 0.000 0.741 129 E HN 0.476 nan 8.360 nan 0.000 0.458 130 A N 1.244 124.015 122.820 -0.081 0.000 1.883 130 A HA -0.300 4.020 4.320 -0.001 0.000 0.217 130 A C 2.058 179.616 177.584 -0.043 0.000 1.186 130 A CA 1.642 53.638 52.037 -0.067 0.000 0.624 130 A CB -0.544 18.402 19.000 -0.089 0.000 0.822 130 A HN 0.219 nan 8.150 nan 0.000 0.444 131 Q N -0.375 119.395 119.800 -0.050 0.000 2.030 131 Q HA -0.215 4.125 4.340 -0.001 0.000 0.204 131 Q C 2.190 178.185 176.000 -0.009 0.000 0.986 131 Q CA 1.818 57.605 55.803 -0.027 0.000 0.843 131 Q CB -0.281 28.433 28.738 -0.040 0.000 0.904 131 Q HN 0.637 nan 8.270 nan 0.000 0.420 132 K N 0.300 120.688 120.400 -0.020 0.000 2.032 132 K HA -0.144 4.175 4.320 -0.001 0.000 0.209 132 K C 2.398 179.000 176.600 0.003 0.000 1.048 132 K CA 1.309 57.590 56.287 -0.010 0.000 0.927 132 K CB -0.334 32.154 32.500 -0.020 0.000 0.712 132 K HN 0.038 nan 8.250 nan 0.000 0.441 133 S N 1.248 116.948 115.700 -0.000 0.000 2.365 133 S HA -0.130 4.339 4.470 -0.001 0.000 0.225 133 S C 1.965 176.589 174.600 0.041 0.000 1.039 133 S CA 1.100 59.309 58.200 0.014 0.000 1.033 133 S CB -0.217 62.988 63.200 0.007 0.000 0.887 133 S HN 0.196 nan 8.310 nan 0.000 0.447 134 L N 0.559 121.812 121.223 0.050 0.000 2.017 134 L HA -0.081 4.259 4.340 -0.001 0.000 0.208 134 L C 2.496 179.420 176.870 0.090 0.000 1.073 134 L CA 0.906 55.802 54.840 0.094 0.000 0.745 134 L CB -0.599 41.520 42.059 0.099 0.000 0.894 134 L HN 0.345 nan 8.230 nan 0.000 0.432 135 L N -0.361 120.897 121.223 0.059 0.000 2.012 135 L HA -0.200 4.140 4.340 -0.001 0.000 0.210 135 L C 2.427 179.328 176.870 0.053 0.000 1.073 135 L CA 1.600 56.472 54.840 0.052 0.000 0.748 135 L CB -0.654 41.423 42.059 0.029 0.000 0.891 135 L HN -0.044 nan 8.230 nan 0.000 0.431 136 V N -1.430 118.507 119.914 0.038 0.000 2.407 136 V HA -0.286 3.834 4.120 -0.001 0.000 0.248 136 V C 2.783 178.894 176.094 0.030 0.000 1.055 136 V CA 1.909 64.224 62.300 0.025 0.000 1.049 136 V CB -0.058 31.771 31.823 0.011 0.000 0.662 136 V HN 0.690 nan 8.190 nan 0.000 0.455 137 S N -1.134 114.598 115.700 0.053 0.000 2.370 137 S HA -0.225 4.245 4.470 -0.001 0.000 0.226 137 S C 2.305 176.985 174.600 0.133 0.000 1.033 137 S CA 2.228 60.467 58.200 0.065 0.000 1.011 137 S CB -0.423 62.852 63.200 0.125 0.000 0.852 137 S HN 0.677 nan 8.310 nan 0.000 0.457 138 S N 0.532 116.336 115.700 0.174 0.000 2.356 138 S HA -0.150 4.320 4.470 -0.001 0.000 0.223 138 S C 1.969 176.692 174.600 0.204 0.000 1.032 138 S CA 1.691 60.031 58.200 0.233 0.000 1.005 138 S CB -0.513 62.771 63.200 0.141 0.000 0.867 138 S HN 0.690 nan 8.310 nan 0.000 0.449 139 Q N 0.766 120.628 119.800 0.104 0.000 2.234 139 Q HA -0.108 4.232 4.340 -0.001 0.000 0.206 139 Q C 2.454 178.479 176.000 0.041 0.000 0.980 139 Q CA 1.605 57.448 55.803 0.067 0.000 0.869 139 Q CB -0.315 28.443 28.738 0.033 0.000 0.912 139 Q HN 0.809 nan 8.270 nan 0.000 0.436 140 S N 0.253 115.941 115.700 -0.020 0.000 2.359 140 S HA -0.192 4.278 4.470 -0.001 0.000 0.224 140 S C 1.635 176.137 174.600 -0.163 0.000 1.035 140 S CA 1.120 59.225 58.200 -0.158 0.000 1.018 140 S CB -0.681 62.319 63.200 -0.334 0.000 0.876 140 S HN 0.356 nan 8.310 nan 0.000 0.448 141 F N 3.016 122.968 119.950 0.004 0.000 2.408 141 F HA 0.053 4.580 4.527 -0.001 0.000 0.300 141 F C 2.336 178.134 175.800 -0.002 0.000 1.090 141 F CA 0.659 58.658 58.000 -0.001 0.000 1.427 141 F CB -0.869 38.130 39.000 -0.002 0.000 1.070 141 F HN 0.192 nan 8.300 nan 0.000 0.549 142 N N 0.555 119.347 118.700 0.154 0.000 2.069 142 N HA -0.235 4.505 4.740 -0.001 0.000 0.191 142 N C 1.744 177.290 175.510 0.061 0.000 1.031 142 N CA 1.492 54.599 53.050 0.095 0.000 0.852 142 N CB -0.795 37.731 38.487 0.064 0.000 1.018 142 N HN 0.246 nan 8.380 nan 0.000 0.423 143 N N 0.718 119.439 118.700 0.036 0.000 2.025 143 N HA -0.094 4.646 4.740 -0.001 0.000 0.194 143 N C 1.522 177.048 175.510 0.026 0.000 1.044 143 N CA 1.864 54.925 53.050 0.020 0.000 0.851 143 N CB -0.593 37.894 38.487 0.000 0.000 1.036 143 N HN 0.231 nan 8.380 nan 0.000 0.422 144 A N -0.249 122.591 122.820 0.033 0.000 1.903 144 A HA -0.214 4.105 4.320 -0.001 0.000 0.219 144 A C 2.445 180.061 177.584 0.053 0.000 1.191 144 A CA 2.376 54.439 52.037 0.043 0.000 0.638 144 A CB -1.509 17.530 19.000 0.065 0.000 0.823 144 A HN 0.441 nan 8.150 nan 0.000 0.451 145 S N -1.043 114.702 115.700 0.076 0.000 2.387 145 S HA -0.092 4.378 4.470 -0.001 0.000 0.230 145 S C 1.924 176.543 174.600 0.032 0.000 1.035 145 S CA 1.707 59.941 58.200 0.056 0.000 1.014 145 S CB -0.606 62.631 63.200 0.062 0.000 0.836 145 S HN 0.797 nan 8.310 nan 0.000 0.466 146 G N 1.016 109.834 108.800 0.029 0.000 2.424 146 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.214 146 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.214 146 G C 1.420 176.329 174.900 0.015 0.000 1.202 146 G CA 0.602 45.713 45.100 0.019 0.000 0.793 146 G HN 0.488 nan 8.290 nan 0.000 0.534 147 K N -0.050 120.357 120.400 0.012 0.000 2.089 147 K HA -0.085 4.235 4.320 -0.001 0.000 0.210 147 K C 2.490 179.094 176.600 0.005 0.000 1.048 147 K CA 0.968 57.258 56.287 0.005 0.000 0.926 147 K CB -0.389 32.111 32.500 -0.001 0.000 0.714 147 K HN 0.251 nan 8.250 nan 0.000 0.448 148 L N 0.819 122.048 121.223 0.009 0.000 1.971 148 L HA -0.252 4.088 4.340 -0.001 0.000 0.215 148 L C 2.552 179.426 176.870 0.006 0.000 1.072 148 L CA 1.244 56.087 54.840 0.005 0.000 0.758 148 L CB -0.359 41.703 42.059 0.006 0.000 0.889 148 L HN 0.262 nan 8.230 nan 0.000 0.433 149 L N -0.619 120.609 121.223 0.009 0.000 2.046 149 L HA -0.195 4.145 4.340 -0.001 0.000 0.208 149 L C 2.646 179.530 176.870 0.024 0.000 1.077 149 L CA 1.665 56.513 54.840 0.013 0.000 0.747 149 L CB -0.393 41.674 42.059 0.013 0.000 0.896 149 L HN 0.221 nan 8.230 nan 0.000 0.432 150 A N 0.199 123.033 122.820 0.023 0.000 1.869 150 A HA -0.318 4.002 4.320 -0.001 0.000 0.218 150 A C 2.255 179.868 177.584 0.048 0.000 1.203 150 A CA 2.372 54.427 52.037 0.030 0.000 0.638 150 A CB -1.285 17.725 19.000 0.016 0.000 0.831 150 A HN 0.549 nan 8.150 nan 0.000 0.450 151 L N 0.068 121.313 121.223 0.036 0.000 1.976 151 L HA -0.293 4.047 4.340 -0.001 0.000 0.223 151 L C 2.331 179.270 176.870 0.115 0.000 1.081 151 L CA 2.965 57.844 54.840 0.065 0.000 0.784 151 L CB -0.569 41.508 42.059 0.030 0.000 0.896 151 L HN 0.611 nan 8.230 nan 0.000 0.438 152 D N -1.244 119.190 120.400 0.057 0.000 2.103 152 D HA -0.256 4.383 4.640 -0.001 0.000 0.190 152 D C 2.213 178.565 176.300 0.086 0.000 0.997 152 D CA 1.754 55.777 54.000 0.039 0.000 0.833 152 D CB -0.104 40.691 40.800 -0.007 0.000 0.961 152 D HN 0.477 nan 8.370 nan 0.000 0.447 153 S N -0.328 115.418 115.700 0.076 0.000 2.378 153 S HA -0.304 4.166 4.470 -0.001 0.000 0.229 153 S C 1.994 176.670 174.600 0.128 0.000 1.052 153 S CA 2.413 60.666 58.200 0.088 0.000 1.084 153 S CB -0.314 62.926 63.200 0.066 0.000 0.950 153 S HN 0.422 nan 8.310 nan 0.000 0.440 154 Q N -0.024 119.868 119.800 0.155 0.000 2.008 154 Q HA 0.044 4.383 4.340 -0.001 0.000 0.196 154 Q C 2.336 178.498 176.000 0.269 0.000 0.973 154 Q CA 1.374 57.300 55.803 0.206 0.000 0.826 154 Q CB -0.364 28.503 28.738 0.216 0.000 0.894 154 Q HN 0.648 nan 8.270 nan 0.000 0.439 155 L N 0.439 121.859 121.223 0.328 0.000 2.151 155 L HA -0.254 4.086 4.340 -0.001 0.000 0.215 155 L C 1.860 178.917 176.870 0.313 0.000 1.084 155 L CA 1.965 56.873 54.840 0.113 0.000 0.764 155 L CB -0.440 41.660 42.059 0.067 0.000 0.891 155 L HN 0.270 nan 8.230 nan 0.000 0.435 156 T N -0.184 114.572 114.554 0.336 0.000 2.732 156 T HA -0.154 4.195 4.350 -0.001 0.000 0.261 156 T C 1.786 176.651 174.700 0.275 0.000 1.040 156 T CA 1.341 63.699 62.100 0.430 0.000 1.145 156 T CB -0.388 68.660 68.868 0.300 0.000 0.866 156 T HN 0.513 nan 8.240 nan 0.000 0.427 157 N N 1.466 120.283 118.700 0.195 0.000 2.104 157 N HA -0.165 4.574 4.740 -0.001 0.000 0.190 157 N C 1.566 177.156 175.510 0.133 0.000 1.024 157 N CA 1.398 54.527 53.050 0.131 0.000 0.853 157 N CB -0.384 38.169 38.487 0.111 0.000 1.008 157 N HN 0.263 nan 8.380 nan 0.000 0.424 158 D N -0.567 119.956 120.400 0.204 0.000 2.219 158 D HA -0.123 4.516 4.640 -0.001 0.000 0.205 158 D C 1.608 178.072 176.300 0.274 0.000 0.970 158 D CA 0.352 54.500 54.000 0.248 0.000 0.851 158 D CB -0.145 40.847 40.800 0.320 0.000 0.943 158 D HN 0.278 nan 8.370 nan 0.000 0.488 159 F N 1.790 121.790 119.950 0.083 0.000 2.163 159 F HA -0.154 4.373 4.527 -0.001 0.000 0.297 159 F C 2.492 178.126 175.800 -0.276 0.000 1.094 159 F CA 1.785 59.673 58.000 -0.186 0.000 1.290 159 F CB -0.696 38.068 39.000 -0.392 0.000 1.017 159 F HN -0.090 nan 8.300 nan 0.000 0.483 160 S N -0.674 114.766 115.700 -0.433 0.000 2.447 160 S HA -0.197 4.273 4.470 -0.001 0.000 0.233 160 S C 1.888 176.309 174.600 -0.297 0.000 1.006 160 S CA 1.202 59.111 58.200 -0.485 0.000 0.957 160 S CB -0.613 62.443 63.200 -0.241 0.000 0.773 160 S HN 0.516 nan 8.310 nan 0.000 0.507 161 E N 1.293 121.398 120.200 -0.158 0.000 2.158 161 E HA 0.075 4.425 4.350 -0.001 0.000 0.191 161 E C 1.865 178.427 176.600 -0.064 0.000 0.982 161 E CA 0.944 57.303 56.400 -0.068 0.000 0.823 161 E CB -0.137 29.569 29.700 0.010 0.000 0.766 161 E HN 0.417 nan 8.360 nan 0.000 0.468 162 K N -0.602 119.708 120.400 -0.150 0.000 2.116 162 K HA 0.146 4.466 4.320 -0.001 0.000 0.203 162 K C 2.119 178.660 176.600 -0.099 0.000 1.052 162 K CA 0.994 57.212 56.287 -0.115 0.000 0.952 162 K CB -0.226 32.083 32.500 -0.318 0.000 0.729 162 K HN -0.049 nan 8.250 nan 0.000 0.446 163 S N -0.069 115.421 115.700 -0.349 0.000 2.419 163 S HA -0.146 4.324 4.470 -0.001 0.000 0.233 163 S C 1.945 176.476 174.600 -0.114 0.000 1.016 163 S CA 1.444 59.447 58.200 -0.328 0.000 0.974 163 S CB -0.327 62.506 63.200 -0.612 0.000 0.786 163 S HN 0.384 nan 8.310 nan 0.000 0.492 164 S N 0.186 115.829 115.700 -0.095 0.000 2.371 164 S HA -0.099 4.371 4.470 -0.001 0.000 0.224 164 S C 1.734 176.356 174.600 0.037 0.000 1.029 164 S CA 0.784 58.968 58.200 -0.027 0.000 0.978 164 S CB -0.485 62.696 63.200 -0.032 0.000 0.833 164 S HN 0.655 nan 8.310 nan 0.000 0.466 165 Y N 1.133 121.402 120.300 -0.052 0.000 2.274 165 Y HA -0.053 4.496 4.550 -0.001 0.000 0.290 165 Y C 1.713 177.598 175.900 -0.026 0.000 1.145 165 Y CA 1.585 59.661 58.100 -0.040 0.000 1.203 165 Y CB -0.621 37.817 38.460 -0.037 0.000 0.984 165 Y HN 0.411 nan 8.280 nan 0.000 0.533 166 F N 1.253 121.097 119.950 -0.177 0.000 2.010 166 F HA -0.270 4.256 4.527 -0.000 0.000 0.296 166 F C 2.699 178.338 175.800 -0.268 0.000 1.146 166 F CA 2.565 60.412 58.000 -0.256 0.000 1.181 166 F CB -1.023 37.885 39.000 -0.154 0.000 0.965 166 F HN 0.135 nan 8.300 nan 0.000 0.480 167 Q N -0.045 119.719 119.800 -0.060 0.000 2.135 167 Q HA -0.201 4.138 4.340 -0.001 0.000 0.204 167 Q C 2.257 178.097 176.000 -0.267 0.000 0.981 167 Q CA 2.000 57.691 55.803 -0.187 0.000 0.856 167 Q CB -0.317 28.433 28.738 0.020 0.000 0.902 167 Q HN 0.474 nan 8.270 nan 0.000 0.425 168 S N 0.148 115.716 115.700 -0.220 0.000 2.442 168 S HA -0.174 4.296 4.470 -0.001 0.000 0.236 168 S C 1.593 176.005 174.600 -0.312 0.000 1.007 168 S CA 1.345 59.420 58.200 -0.209 0.000 0.965 168 S CB -0.058 63.061 63.200 -0.135 0.000 0.773 168 S HN 0.355 nan 8.310 nan 0.000 0.504 169 Q N 0.730 120.234 119.800 -0.492 0.000 2.200 169 Q HA 0.062 4.402 4.340 -0.001 0.000 0.197 169 Q C 2.156 177.872 176.000 -0.473 0.000 0.953 169 Q CA 1.099 56.569 55.803 -0.556 0.000 0.851 169 Q CB -0.332 27.871 28.738 -0.891 0.000 0.938 169 Q HN 0.371 nan 8.270 nan 0.000 0.488 170 V N -0.079 119.479 119.914 -0.593 0.000 2.469 170 V HA -0.254 3.865 4.120 -0.001 0.000 0.251 170 V C 1.440 177.328 176.094 -0.343 0.000 1.064 170 V CA 2.416 64.418 62.300 -0.497 0.000 1.066 170 V CB -0.615 30.830 31.823 -0.629 0.000 0.667 170 V HN 0.264 nan 8.190 nan 0.000 0.461 171 D N 0.719 120.935 120.400 -0.306 0.000 2.087 171 D HA -0.225 4.415 4.640 -0.001 0.000 0.192 171 D C 2.118 178.285 176.300 -0.222 0.000 0.993 171 D CA 2.246 56.111 54.000 -0.226 0.000 0.828 171 D CB -0.391 40.302 40.800 -0.178 0.000 0.968 171 D HN 0.611 nan 8.370 nan 0.000 0.448 172 K N 0.560 120.829 120.400 -0.219 0.000 2.173 172 K HA -0.173 4.147 4.320 -0.001 0.000 0.207 172 K C 2.201 178.682 176.600 -0.198 0.000 1.046 172 K CA 0.951 57.128 56.287 -0.184 0.000 0.929 172 K CB -0.138 32.258 32.500 -0.173 0.000 0.720 172 K HN 0.187 nan 8.250 nan 0.000 0.453 173 I N 0.108 120.537 120.570 -0.235 0.000 2.286 173 I HA -0.245 3.924 4.170 -0.001 0.000 0.245 173 I C 2.413 178.331 176.117 -0.330 0.000 1.104 173 I CA 1.026 62.184 61.300 -0.236 0.000 1.397 173 I CB -0.327 37.542 38.000 -0.219 0.000 1.072 173 I HN 0.161 nan 8.210 nan 0.000 0.417 174 R N 1.061 121.314 120.500 -0.411 0.000 2.070 174 R HA -0.169 4.171 4.340 -0.001 0.000 0.232 174 R C 2.424 178.365 176.300 -0.599 0.000 1.138 174 R CA 1.192 56.861 56.100 -0.718 0.000 0.936 174 R CB -0.479 29.488 30.300 -0.555 0.000 0.839 174 R HN 0.165 nan 8.270 nan 0.000 0.429 175 K N 1.647 121.859 120.400 -0.313 0.000 2.160 175 K HA -0.219 4.101 4.320 -0.001 0.000 0.206 175 K C 1.546 178.064 176.600 -0.137 0.000 1.047 175 K CA 1.742 57.928 56.287 -0.169 0.000 0.930 175 K CB 0.020 32.451 32.500 -0.115 0.000 0.720 175 K HN 0.329 nan 8.250 nan 0.000 0.450 176 E N -0.646 119.454 120.200 -0.167 0.000 2.112 176 E HA -0.071 4.279 4.350 -0.001 0.000 0.190 176 E C 1.904 178.437 176.600 -0.110 0.000 0.979 176 E CA 0.818 57.150 56.400 -0.114 0.000 0.814 176 E CB 0.018 29.653 29.700 -0.108 0.000 0.762 176 E HN 0.410 nan 8.360 nan 0.000 0.460 177 A N 0.539 123.244 122.820 -0.193 0.000 1.935 177 A HA -0.102 4.218 4.320 -0.001 0.000 0.214 177 A C 1.670 179.298 177.584 0.072 0.000 1.178 177 A CA 0.818 52.778 52.037 -0.129 0.000 0.640 177 A CB -0.367 18.505 19.000 -0.214 0.000 0.825 177 A HN 0.185 nan 8.150 nan 0.000 0.447 178 Y N -0.323 119.930 120.300 -0.079 0.000 2.337 178 Y HA 0.183 4.733 4.550 -0.001 0.000 0.293 178 Y C 2.806 178.707 175.900 0.001 0.000 1.123 178 Y CA -0.141 57.930 58.100 -0.048 0.000 1.201 178 Y CB -1.268 37.168 38.460 -0.041 0.000 1.011 178 Y HN 0.307 nan 8.280 nan 0.000 0.545 179 A N 0.257 123.160 122.820 0.137 0.000 2.076 179 A HA -0.068 4.251 4.320 -0.001 0.000 0.220 179 A C 2.561 180.210 177.584 0.107 0.000 1.160 179 A CA 1.699 53.793 52.037 0.095 0.000 0.653 179 A CB -1.197 17.831 19.000 0.048 0.000 0.801 179 A HN 0.447 nan 8.150 nan 0.000 0.455 180 G N -0.834 108.025 108.800 0.100 0.000 2.417 180 G HA2 0.172 4.132 3.960 -0.001 0.000 0.212 180 G HA3 0.172 4.132 3.960 -0.001 0.000 0.212 180 G C 1.759 176.784 174.900 0.208 0.000 1.187 180 G CA 1.032 46.201 45.100 0.116 0.000 0.804 180 G HN 0.678 nan 8.290 nan 0.000 0.534 181 A N 1.588 124.504 122.820 0.160 0.000 1.851 181 A HA 0.177 4.497 4.320 -0.001 0.000 0.216 181 A C 2.843 180.549 177.584 0.203 0.000 1.195 181 A CA 2.673 54.830 52.037 0.200 0.000 0.622 181 A CB -1.181 17.904 19.000 0.142 0.000 0.831 181 A HN 1.027 nan 8.150 nan 0.000 0.444 182 A N -0.218 122.703 122.820 0.168 0.000 2.023 182 A HA -0.047 4.273 4.320 -0.001 0.000 0.223 182 A C 2.313 179.964 177.584 0.112 0.000 1.180 182 A CA 2.449 54.562 52.037 0.127 0.000 0.659 182 A CB -1.059 18.008 19.000 0.112 0.000 0.817 182 A HN 1.363 nan 8.150 nan 0.000 0.466 183 A N -0.876 122.032 122.820 0.146 0.000 2.248 183 A HA 0.267 4.587 4.320 -0.001 0.000 0.210 183 A C 2.018 179.641 177.584 0.065 0.000 1.174 183 A CA 1.306 53.412 52.037 0.116 0.000 0.750 183 A CB -0.972 18.130 19.000 0.170 0.000 0.780 183 A HN 0.803 nan 8.150 nan 0.000 0.478 184 G N -0.991 107.863 108.800 0.091 0.000 2.744 184 G HA2 0.079 4.039 3.960 -0.001 0.000 0.211 184 G HA3 0.079 4.039 3.960 -0.001 0.000 0.211 184 G C 1.227 176.139 174.900 0.021 0.000 1.143 184 G CA 0.771 45.899 45.100 0.047 0.000 0.788 184 G HN 0.265 nan 8.290 nan 0.000 0.534 185 V N 0.614 120.542 119.914 0.023 0.000 2.527 185 V HA -0.227 3.893 4.120 -0.001 0.000 0.255 185 V C 2.907 179.000 176.094 -0.002 0.000 1.081 185 V CA 1.493 63.797 62.300 0.006 0.000 1.092 185 V CB -0.353 31.475 31.823 0.009 0.000 0.673 185 V HN 0.291 nan 8.190 nan 0.000 0.470 186 V N -0.390 119.520 119.914 -0.007 0.000 2.223 186 V HA -0.102 4.018 4.120 -0.001 0.000 0.244 186 V C 1.548 177.635 176.094 -0.011 0.000 1.045 186 V CA 1.526 63.818 62.300 -0.014 0.000 1.000 186 V CB -0.644 31.162 31.823 -0.027 0.000 0.635 186 V HN 0.580 nan 8.190 nan 0.000 0.445 187 A N -0.258 122.553 122.820 -0.015 0.000 2.272 187 A HA 0.591 4.911 4.320 -0.001 0.000 0.275 187 A C 0.876 178.474 177.584 0.023 0.000 1.096 187 A CA 0.213 52.252 52.037 0.003 0.000 0.822 187 A CB -0.308 18.690 19.000 -0.004 0.000 1.088 187 A HN 0.523 nan 8.150 nan 0.000 0.495 188 G N -0.537 108.295 108.800 0.053 0.000 2.647 188 G HA2 0.330 4.289 3.960 -0.001 0.000 0.234 188 G HA3 0.330 4.289 3.960 -0.001 0.000 0.234 188 G C -1.639 173.282 174.900 0.035 0.000 1.252 188 G CA -0.324 44.821 45.100 0.074 0.000 0.846 188 G HN 0.450 nan 8.290 nan 0.000 0.589 189 P HA -0.093 nan 4.420 nan 0.000 0.218 189 P C 1.536 178.729 177.300 -0.180 0.000 1.148 189 P CA 0.997 63.993 63.100 -0.174 0.000 0.822 189 P CB 0.012 31.521 31.700 -0.317 0.000 0.784 190 F N -0.506 119.442 119.950 -0.003 0.000 2.333 190 F HA -0.070 4.457 4.527 -0.001 0.000 0.300 190 F C 2.484 178.294 175.800 0.018 0.000 1.083 190 F CA 1.290 59.292 58.000 0.003 0.000 1.395 190 F CB -1.367 37.634 39.000 0.002 0.000 1.056 190 F HN -0.030 nan 8.300 nan 0.000 0.529 191 G N 0.065 108.971 108.800 0.176 0.000 2.408 191 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.217 191 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.217 191 G C 1.571 176.539 174.900 0.114 0.000 1.150 191 G CA 0.588 45.764 45.100 0.126 0.000 0.776 191 G HN 0.183 nan 8.290 nan 0.000 0.542 192 L N 0.708 121.975 121.223 0.073 0.000 2.017 192 L HA 0.003 4.342 4.340 -0.001 0.000 0.208 192 L C 2.835 179.765 176.870 0.100 0.000 1.073 192 L CA 1.137 56.023 54.840 0.077 0.000 0.745 192 L CB -0.554 41.505 42.059 0.000 0.000 0.894 192 L HN 0.202 nan 8.230 nan 0.000 0.432 193 I N -0.699 119.903 120.570 0.053 0.000 2.113 193 I HA -0.399 3.770 4.170 -0.001 0.000 0.242 193 I C 2.410 178.606 176.117 0.131 0.000 1.064 193 I CA 1.753 63.094 61.300 0.069 0.000 1.320 193 I CB -0.485 37.562 38.000 0.078 0.000 1.028 193 I HN 0.202 nan 8.210 nan 0.000 0.406 194 I N 0.151 120.804 120.570 0.138 0.000 2.127 194 I HA -0.334 3.835 4.170 -0.001 0.000 0.241 194 I C 2.876 179.092 176.117 0.165 0.000 1.075 194 I CA 1.887 63.272 61.300 0.141 0.000 1.334 194 I CB -0.530 37.551 38.000 0.136 0.000 1.040 194 I HN 0.345 nan 8.210 nan 0.000 0.405 195 S N 0.523 116.340 115.700 0.194 0.000 2.343 195 S HA -0.306 4.163 4.470 -0.001 0.000 0.219 195 S C 2.263 176.975 174.600 0.187 0.000 1.033 195 S CA 1.505 59.840 58.200 0.225 0.000 1.014 195 S CB -0.769 62.599 63.200 0.279 0.000 0.915 195 S HN 0.507 nan 8.310 nan 0.000 0.435 196 Y N 1.719 122.052 120.300 0.056 0.000 2.224 196 Y HA -0.065 4.485 4.550 -0.001 0.000 0.289 196 Y C 2.607 178.513 175.900 0.010 0.000 1.146 196 Y CA 1.741 59.846 58.100 0.010 0.000 1.182 196 Y CB -0.467 37.973 38.460 -0.033 0.000 0.983 196 Y HN 0.348 nan 8.280 nan 0.000 0.524 197 S N 0.589 116.456 115.700 0.278 0.000 2.356 197 S HA -0.185 4.285 4.470 -0.001 0.000 0.223 197 S C 1.906 176.550 174.600 0.074 0.000 1.032 197 S CA 1.392 59.693 58.200 0.169 0.000 1.005 197 S CB -0.382 62.901 63.200 0.139 0.000 0.867 197 S HN 0.425 nan 8.310 nan 0.000 0.449 198 I N 1.588 122.201 120.570 0.072 0.000 2.248 198 I HA -0.226 3.943 4.170 -0.001 0.000 0.248 198 I C 2.344 178.453 176.117 -0.013 0.000 1.107 198 I CA 1.428 62.748 61.300 0.034 0.000 1.373 198 I CB -1.388 36.639 38.000 0.046 0.000 1.055 198 I HN 0.264 nan 8.210 nan 0.000 0.418 199 A N 0.614 123.409 122.820 -0.041 0.000 2.109 199 A HA 0.196 4.516 4.320 -0.001 0.000 0.220 199 A C 2.535 180.073 177.584 -0.076 0.000 1.613 199 A CA 1.115 53.111 52.037 -0.069 0.000 0.620 199 A CB -1.287 17.674 19.000 -0.064 0.000 1.212 199 A HN 0.302 nan 8.150 nan 0.000 0.508 200 A N -0.518 122.175 122.820 -0.212 0.000 1.971 200 A HA -0.086 4.234 4.320 -0.001 0.000 0.222 200 A C 2.329 179.872 177.584 -0.069 0.000 1.182 200 A CA 2.584 54.507 52.037 -0.190 0.000 0.649 200 A CB -1.603 16.977 19.000 -0.699 0.000 0.818 200 A HN 0.963 nan 8.150 nan 0.000 0.458 201 G N -0.909 107.861 108.800 -0.050 0.000 2.484 201 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.215 201 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.215 201 G C 1.539 176.438 174.900 -0.002 0.000 1.219 201 G CA 1.246 46.348 45.100 0.003 0.000 0.791 201 G HN 0.358 nan 8.290 nan 0.000 0.550 202 V N 0.247 120.156 119.914 -0.008 0.000 2.343 202 V HA -0.157 3.963 4.120 -0.001 0.000 0.247 202 V C 3.040 179.113 176.094 -0.036 0.000 1.051 202 V CA 1.433 63.728 62.300 -0.008 0.000 1.036 202 V CB -0.170 31.654 31.823 0.003 0.000 0.654 202 V HN 0.232 nan 8.190 nan 0.000 0.451 203 V N -0.179 119.708 119.914 -0.045 0.000 2.223 203 V HA -0.194 3.926 4.120 -0.001 0.000 0.244 203 V C 2.429 178.491 176.094 -0.053 0.000 1.045 203 V CA 1.948 64.203 62.300 -0.074 0.000 1.000 203 V CB -0.614 31.166 31.823 -0.071 0.000 0.635 203 V HN 0.540 nan 8.190 nan 0.000 0.445 204 E N 0.326 120.519 120.200 -0.012 0.000 2.418 204 E HA -0.057 4.293 4.350 -0.001 0.000 0.197 204 E C 2.024 178.627 176.600 0.005 0.000 1.026 204 E CA 1.026 57.430 56.400 0.007 0.000 0.862 204 E CB -0.307 29.414 29.700 0.035 0.000 0.799 204 E HN 0.652 nan 8.360 nan 0.000 0.518 205 G N 1.223 110.020 108.800 -0.005 0.000 2.473 205 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.212 205 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.212 205 G C 1.664 176.561 174.900 -0.006 0.000 1.211 205 G CA 0.252 45.353 45.100 0.001 0.000 0.813 205 G HN 0.123 nan 8.290 nan 0.000 0.541 206 K N -0.747 119.633 120.400 -0.034 0.000 2.306 206 K HA 0.377 4.697 4.320 -0.001 0.000 0.200 206 K C 2.463 178.993 176.600 -0.118 0.000 1.083 206 K CA -0.264 55.992 56.287 -0.051 0.000 0.959 206 K CB 0.015 32.493 32.500 -0.037 0.000 0.994 206 K HN 0.123 nan 8.250 nan 0.000 0.492 207 L N 1.350 122.440 121.223 -0.223 0.000 1.932 207 L HA -0.217 4.122 4.340 -0.001 0.000 0.217 207 L C 2.302 179.165 176.870 -0.012 0.000 1.077 207 L CA 1.153 55.798 54.840 -0.324 0.000 0.765 207 L CB -0.631 41.196 42.059 -0.388 0.000 0.888 207 L HN 0.155 nan 8.230 nan 0.000 0.433 208 I N 0.132 120.688 120.570 -0.023 0.000 2.145 208 I HA -0.210 3.959 4.170 -0.001 0.000 0.244 208 I C 0.053 176.226 176.117 0.093 0.000 1.075 208 I CA 2.062 63.374 61.300 0.020 0.000 1.332 208 I CB -2.512 35.483 38.000 -0.010 0.000 1.033 208 I HN 0.196 nan 8.210 nan 0.000 0.410 209 P HA -0.135 nan 4.420 nan 0.000 0.215 209 P C 1.632 178.999 177.300 0.111 0.000 1.153 209 P CA 1.239 64.388 63.100 0.082 0.000 0.853 209 P CB -0.040 31.690 31.700 0.050 0.000 0.788 210 E N -0.306 119.972 120.200 0.131 0.000 2.058 210 E HA -0.153 4.197 4.350 -0.001 0.000 0.194 210 E C 2.129 178.846 176.600 0.195 0.000 0.997 210 E CA 1.086 57.596 56.400 0.183 0.000 0.801 210 E CB -0.921 28.958 29.700 0.299 0.000 0.746 210 E HN 0.279 nan 8.360 nan 0.000 0.450 211 L N 0.678 122.052 121.223 0.252 0.000 1.989 211 L HA -0.200 4.140 4.340 -0.001 0.000 0.211 211 L C 2.571 179.685 176.870 0.406 0.000 1.071 211 L CA 1.346 56.374 54.840 0.314 0.000 0.749 211 L CB -0.537 41.668 42.059 0.242 0.000 0.890 211 L HN 0.084 nan 8.230 nan 0.000 0.431 212 K N -0.147 120.461 120.400 0.346 0.000 2.281 212 K HA -0.201 4.119 4.320 -0.001 0.000 0.203 212 K C 1.856 178.446 176.600 -0.016 0.000 1.046 212 K CA 1.061 57.409 56.287 0.101 0.000 0.938 212 K CB -0.205 32.369 32.500 0.124 0.000 0.737 212 K HN 0.402 nan 8.250 nan 0.000 0.458 213 N N 0.671 119.399 118.700 0.048 0.000 2.135 213 N HA -0.121 4.619 4.740 -0.001 0.000 0.186 213 N C 1.457 176.969 175.510 0.002 0.000 1.027 213 N CA 1.070 54.135 53.050 0.025 0.000 0.849 213 N CB 0.224 38.742 38.487 0.052 0.000 1.002 213 N HN -0.029 nan 8.380 nan 0.000 0.425 214 K N 1.542 121.950 120.400 0.014 0.000 2.057 214 K HA 0.018 4.337 4.320 -0.001 0.000 0.206 214 K C 1.817 178.389 176.600 -0.048 0.000 1.050 214 K CA 0.195 56.482 56.287 -0.001 0.000 0.935 214 K CB -0.696 31.808 32.500 0.007 0.000 0.715 214 K HN 0.122 nan 8.250 nan 0.000 0.439 215 L N 1.296 122.426 121.223 -0.154 0.000 2.137 215 L HA -0.249 4.090 4.340 -0.001 0.000 0.213 215 L C 1.910 178.680 176.870 -0.166 0.000 1.085 215 L CA 1.909 56.557 54.840 -0.320 0.000 0.760 215 L CB -0.379 41.131 42.059 -0.915 0.000 0.893 215 L HN 0.245 nan 8.230 nan 0.000 0.434 216 K N -0.829 119.505 120.400 -0.110 0.000 2.098 216 K HA -0.108 4.212 4.320 -0.001 0.000 0.203 216 K C 2.284 178.895 176.600 0.018 0.000 1.051 216 K CA 1.128 57.392 56.287 -0.038 0.000 0.957 216 K CB 0.103 32.584 32.500 -0.033 0.000 0.738 216 K HN 0.414 nan 8.250 nan 0.000 0.447 217 S N -0.001 115.713 115.700 0.024 0.000 2.399 217 S HA -0.101 4.369 4.470 -0.001 0.000 0.231 217 S C 1.942 176.612 174.600 0.118 0.000 1.022 217 S CA 1.221 59.457 58.200 0.060 0.000 0.983 217 S CB -0.358 62.867 63.200 0.041 0.000 0.803 217 S HN 0.102 nan 8.310 nan 0.000 0.480 218 V N 2.086 122.064 119.914 0.106 0.000 2.239 218 V HA -0.162 3.957 4.120 -0.001 0.000 0.242 218 V C 2.901 179.108 176.094 0.188 0.000 1.038 218 V CA 2.208 64.624 62.300 0.193 0.000 1.002 218 V CB -1.019 30.850 31.823 0.077 0.000 0.641 218 V HN 0.636 nan 8.190 nan 0.000 0.449 219 Q N -0.147 119.719 119.800 0.109 0.000 2.268 219 Q HA -0.292 4.047 4.340 -0.001 0.000 0.210 219 Q C 2.104 178.113 176.000 0.015 0.000 0.988 219 Q CA 2.040 57.831 55.803 -0.020 0.000 0.883 219 Q CB -0.185 28.651 28.738 0.163 0.000 0.911 219 Q HN 0.623 nan 8.270 nan 0.000 0.430 220 N N -0.277 118.469 118.700 0.077 0.000 2.135 220 N HA -0.144 4.596 4.740 -0.001 0.000 0.186 220 N C 1.469 177.034 175.510 0.092 0.000 1.027 220 N CA 1.314 54.410 53.050 0.076 0.000 0.849 220 N CB -0.358 38.176 38.487 0.080 0.000 1.002 220 N HN 0.381 nan 8.380 nan 0.000 0.425 221 F N 0.810 120.770 119.950 0.017 0.000 2.146 221 F HA -0.076 4.451 4.527 -0.000 0.000 0.298 221 F C 2.216 178.011 175.800 -0.009 0.000 1.096 221 F CA 0.919 58.929 58.000 0.017 0.000 1.275 221 F CB -0.915 38.122 39.000 0.061 0.000 1.008 221 F HN 0.030 nan 8.300 nan 0.000 0.480 222 F N 1.271 120.959 119.950 -0.436 0.000 2.115 222 F HA -0.259 4.267 4.527 -0.001 0.000 0.300 222 F C 2.169 177.638 175.800 -0.552 0.000 1.092 222 F CA 2.509 60.121 58.000 -0.646 0.000 1.245 222 F CB -1.112 37.374 39.000 -0.858 0.000 0.995 222 F HN 0.013 nan 8.300 nan 0.000 0.481 223 T N -0.134 114.189 114.554 -0.386 0.000 2.668 223 T HA -0.191 4.159 4.350 -0.001 0.000 0.262 223 T C 2.074 176.536 174.700 -0.397 0.000 1.045 223 T CA 2.641 64.506 62.100 -0.391 0.000 1.152 223 T CB -0.740 68.071 68.868 -0.095 0.000 0.864 223 T HN 0.599 nan 8.240 nan 0.000 0.419 224 T N 1.490 115.876 114.554 -0.280 0.000 2.699 224 T HA -0.113 4.237 4.350 -0.001 0.000 0.268 224 T C 1.992 176.511 174.700 -0.300 0.000 1.036 224 T CA 1.365 63.334 62.100 -0.218 0.000 1.147 224 T CB -0.812 67.993 68.868 -0.106 0.000 0.862 224 T HN 0.311 nan 8.240 nan 0.000 0.446 225 L N 0.501 121.422 121.223 -0.502 0.000 2.027 225 L HA -0.050 4.289 4.340 -0.001 0.000 0.206 225 L C 2.908 179.524 176.870 -0.425 0.000 1.074 225 L CA 1.772 56.315 54.840 -0.496 0.000 0.745 225 L CB -0.740 40.839 42.059 -0.800 0.000 0.898 225 L HN 0.384 nan 8.230 nan 0.000 0.433 226 S N -0.026 115.320 115.700 -0.590 0.000 2.387 226 S HA -0.257 4.213 4.470 -0.001 0.000 0.230 226 S C 1.612 176.031 174.600 -0.302 0.000 1.035 226 S CA 2.212 60.109 58.200 -0.505 0.000 1.014 226 S CB -0.564 62.186 63.200 -0.750 0.000 0.836 226 S HN 0.630 nan 8.310 nan 0.000 0.466 227 N N -0.588 117.948 118.700 -0.273 0.000 2.270 227 N HA -0.043 4.697 4.740 -0.001 0.000 0.181 227 N C 1.702 177.129 175.510 -0.137 0.000 1.016 227 N CA 1.333 54.279 53.050 -0.173 0.000 0.870 227 N CB -0.226 38.173 38.487 -0.146 0.000 0.979 227 N HN 0.257 nan 8.380 nan 0.000 0.431 228 T N 0.092 114.556 114.554 -0.149 0.000 2.881 228 T HA -0.045 4.304 4.350 -0.001 0.000 0.270 228 T C 1.842 176.487 174.700 -0.092 0.000 1.068 228 T CA 0.550 62.587 62.100 -0.105 0.000 1.131 228 T CB -0.011 68.798 68.868 -0.099 0.000 0.871 228 T HN -0.025 nan 8.240 nan 0.000 0.479 229 V N 0.885 120.730 119.914 -0.115 0.000 2.302 229 V HA -0.065 4.054 4.120 -0.001 0.000 0.243 229 V C 2.405 178.454 176.094 -0.076 0.000 1.036 229 V CA 1.474 63.721 62.300 -0.089 0.000 1.020 229 V CB -0.360 31.402 31.823 -0.102 0.000 0.657 229 V HN 0.417 nan 8.190 nan 0.000 0.453 230 K N -0.195 120.151 120.400 -0.089 0.000 2.127 230 K HA -0.326 3.994 4.320 -0.001 0.000 0.208 230 K C 2.205 178.766 176.600 -0.063 0.000 1.047 230 K CA 2.059 58.302 56.287 -0.073 0.000 0.927 230 K CB -0.208 32.245 32.500 -0.078 0.000 0.716 230 K HN 0.361 nan 8.250 nan 0.000 0.450 231 Q N 0.779 120.540 119.800 -0.066 0.000 1.967 231 Q HA -0.127 4.213 4.340 -0.001 0.000 0.202 231 Q C 2.003 177.971 176.000 -0.054 0.000 0.985 231 Q CA 2.139 57.908 55.803 -0.057 0.000 0.839 231 Q CB -0.522 28.183 28.738 -0.054 0.000 0.906 231 Q HN 0.280 nan 8.270 nan 0.000 0.423 232 A N 0.884 123.676 122.820 -0.046 0.000 1.903 232 A HA -0.306 4.014 4.320 -0.001 0.000 0.219 232 A C 2.067 179.623 177.584 -0.047 0.000 1.191 232 A CA 2.064 54.080 52.037 -0.036 0.000 0.638 232 A CB -1.163 17.826 19.000 -0.019 0.000 0.823 232 A HN 0.561 nan 8.150 nan 0.000 0.451 233 N N -0.510 118.162 118.700 -0.045 0.000 2.149 233 N HA -0.176 4.563 4.740 -0.001 0.000 0.188 233 N C 1.772 177.241 175.510 -0.068 0.000 1.019 233 N CA 1.712 54.733 53.050 -0.048 0.000 0.857 233 N CB -0.269 38.194 38.487 -0.039 0.000 0.997 233 N HN 0.714 nan 8.380 nan 0.000 0.426 234 K N 0.724 121.083 120.400 -0.067 0.000 2.062 234 K HA -0.100 4.220 4.320 -0.001 0.000 0.205 234 K C 0.981 177.522 176.600 -0.098 0.000 1.051 234 K CA 1.204 57.446 56.287 -0.074 0.000 0.941 234 K CB 0.128 32.591 32.500 -0.062 0.000 0.719 234 K HN -0.014 nan 8.250 nan 0.000 0.440 235 D N 0.950 121.290 120.400 -0.100 0.000 2.097 235 D HA -0.134 4.506 4.640 -0.001 0.000 0.197 235 D C 1.936 178.107 176.300 -0.214 0.000 0.984 235 D CA 1.073 54.999 54.000 -0.124 0.000 0.826 235 D CB -0.119 40.629 40.800 -0.086 0.000 0.973 235 D HN 0.250 nan 8.370 nan 0.000 0.460 236 I N 1.022 121.451 120.570 -0.236 0.000 2.179 236 I HA -0.265 3.905 4.170 -0.001 0.000 0.242 236 I C 1.712 177.570 176.117 -0.431 0.000 1.088 236 I CA 1.212 62.241 61.300 -0.451 0.000 1.357 236 I CB -0.169 37.684 38.000 -0.246 0.000 1.051 236 I HN -0.103 nan 8.210 nan 0.000 0.409 237 D N 1.060 121.320 120.400 -0.232 0.000 2.144 237 D HA -0.148 4.492 4.640 -0.001 0.000 0.199 237 D C 2.209 178.407 176.300 -0.170 0.000 0.984 237 D CA 1.463 55.362 54.000 -0.169 0.000 0.834 237 D CB -0.190 40.549 40.800 -0.102 0.000 0.955 237 D HN 0.344 nan 8.370 nan 0.000 0.465 238 A N 0.744 123.461 122.820 -0.171 0.000 1.933 238 A HA -0.007 4.312 4.320 -0.001 0.000 0.218 238 A C 2.270 179.748 177.584 -0.176 0.000 1.175 238 A CA 2.032 53.982 52.037 -0.145 0.000 0.628 238 A CB -0.749 18.176 19.000 -0.126 0.000 0.814 238 A HN 0.232 nan 8.150 nan 0.000 0.444 239 A N -0.011 122.648 122.820 -0.269 0.000 1.877 239 A HA -0.157 4.162 4.320 -0.001 0.000 0.216 239 A C 2.101 179.563 177.584 -0.203 0.000 1.186 239 A CA 1.728 53.595 52.037 -0.283 0.000 0.620 239 A CB -0.464 18.240 19.000 -0.492 0.000 0.822 239 A HN 0.508 nan 8.150 nan 0.000 0.443 240 K N -0.460 119.790 120.400 -0.250 0.000 2.152 240 K HA -0.108 4.211 4.320 -0.001 0.000 0.206 240 K C 1.958 178.534 176.600 -0.041 0.000 1.048 240 K CA 1.107 57.337 56.287 -0.096 0.000 0.933 240 K CB -0.369 32.077 32.500 -0.090 0.000 0.721 240 K HN 0.443 nan 8.250 nan 0.000 0.447 241 L N 2.029 123.213 121.223 -0.066 0.000 1.948 241 L HA -0.223 4.117 4.340 -0.001 0.000 0.212 241 L C 2.384 179.249 176.870 -0.009 0.000 1.074 241 L CA 1.851 56.672 54.840 -0.033 0.000 0.753 241 L CB -0.801 41.231 42.059 -0.046 0.000 0.888 241 L HN 0.180 nan 8.230 nan 0.000 0.432 242 K N -0.178 120.199 120.400 -0.039 0.000 2.097 242 K HA -0.269 4.050 4.320 -0.001 0.000 0.214 242 K C 2.230 178.867 176.600 0.061 0.000 1.052 242 K CA 2.200 58.467 56.287 -0.033 0.000 0.932 242 K CB -0.287 32.113 32.500 -0.166 0.000 0.716 242 K HN 0.385 nan 8.250 nan 0.000 0.455 243 L N 0.319 121.579 121.223 0.062 0.000 1.970 243 L HA -0.223 4.116 4.340 -0.001 0.000 0.212 243 L C 2.908 179.863 176.870 0.142 0.000 1.071 243 L CA 2.232 57.167 54.840 0.158 0.000 0.751 243 L CB -1.023 41.124 42.059 0.146 0.000 0.889 243 L HN 0.529 nan 8.230 nan 0.000 0.432 244 T N -3.464 111.143 114.554 0.089 0.000 2.746 244 T HA -0.193 4.157 4.350 -0.001 0.000 0.267 244 T C 1.842 176.585 174.700 0.072 0.000 1.039 244 T CA 1.702 63.843 62.100 0.070 0.000 1.142 244 T CB -0.947 67.949 68.868 0.046 0.000 0.866 244 T HN 0.498 nan 8.240 nan 0.000 0.444 245 T N -0.552 114.047 114.554 0.075 0.000 2.881 245 T HA -0.067 4.283 4.350 -0.001 0.000 0.270 245 T C 1.830 176.596 174.700 0.110 0.000 1.068 245 T CA 1.500 63.648 62.100 0.079 0.000 1.131 245 T CB -0.399 68.512 68.868 0.071 0.000 0.871 245 T HN 0.512 nan 8.240 nan 0.000 0.479 246 E N 1.540 121.835 120.200 0.159 0.000 2.033 246 E HA 0.049 4.398 4.350 -0.001 0.000 0.189 246 E C 2.037 178.691 176.600 0.090 0.000 0.979 246 E CA 0.828 57.333 56.400 0.174 0.000 0.802 246 E CB -0.704 29.201 29.700 0.342 0.000 0.763 246 E HN 0.593 nan 8.360 nan 0.000 0.449 247 I N 0.826 121.448 120.570 0.087 0.000 2.143 247 I HA -0.391 3.779 4.170 -0.001 0.000 0.245 247 I C 2.344 178.471 176.117 0.018 0.000 1.068 247 I CA 1.675 62.999 61.300 0.041 0.000 1.326 247 I CB -0.442 37.584 38.000 0.044 0.000 1.028 247 I HN 0.253 nan 8.210 nan 0.000 0.412 248 A N 0.091 122.930 122.820 0.031 0.000 1.968 248 A HA 0.028 4.348 4.320 -0.001 0.000 0.217 248 A C 2.496 180.091 177.584 0.018 0.000 1.169 248 A CA 1.365 53.413 52.037 0.018 0.000 0.638 248 A CB -0.646 18.369 19.000 0.025 0.000 0.812 248 A HN 0.441 nan 8.150 nan 0.000 0.446 249 A N 0.281 123.126 122.820 0.041 0.000 1.898 249 A HA -0.064 4.255 4.320 -0.001 0.000 0.216 249 A C 2.062 179.650 177.584 0.007 0.000 1.181 249 A CA 1.448 53.522 52.037 0.063 0.000 0.620 249 A CB -0.591 18.473 19.000 0.108 0.000 0.819 249 A HN 0.482 nan 8.150 nan 0.000 0.442 250 I N -0.190 120.359 120.570 -0.036 0.000 2.286 250 I HA -0.214 3.956 4.170 -0.001 0.000 0.248 250 I C 2.683 178.729 176.117 -0.118 0.000 1.115 250 I CA 1.007 62.223 61.300 -0.139 0.000 1.392 250 I CB -0.782 37.149 38.000 -0.114 0.000 1.065 250 I HN 0.410 nan 8.210 nan 0.000 0.418 251 G N 0.757 109.518 108.800 -0.065 0.000 2.476 251 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.218 251 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.218 251 G C 1.517 176.384 174.900 -0.056 0.000 1.164 251 G CA 0.637 45.704 45.100 -0.056 0.000 0.768 251 G HN 0.302 nan 8.290 nan 0.000 0.560 252 E N 0.578 120.754 120.200 -0.039 0.000 2.070 252 E HA -0.158 4.192 4.350 -0.001 0.000 0.197 252 E C 2.645 179.220 176.600 -0.042 0.000 1.004 252 E CA 1.010 57.395 56.400 -0.026 0.000 0.805 252 E CB -0.356 29.347 29.700 0.004 0.000 0.744 252 E HN 0.573 nan 8.360 nan 0.000 0.451 253 I N 0.840 121.362 120.570 -0.079 0.000 2.113 253 I HA -0.283 3.887 4.170 -0.001 0.000 0.238 253 I C 2.702 178.784 176.117 -0.057 0.000 1.070 253 I CA 1.173 62.431 61.300 -0.069 0.000 1.332 253 I CB -0.472 37.450 38.000 -0.129 0.000 1.044 253 I HN 0.080 nan 8.210 nan 0.000 0.402 254 K N 0.896 121.233 120.400 -0.104 0.000 2.030 254 K HA -0.325 3.995 4.320 -0.001 0.000 0.222 254 K C 2.233 178.788 176.600 -0.075 0.000 1.056 254 K CA 3.224 59.441 56.287 -0.115 0.000 0.957 254 K CB -0.397 32.031 32.500 -0.120 0.000 0.727 254 K HN 0.543 nan 8.250 nan 0.000 0.452 255 T N -0.667 113.849 114.554 -0.064 0.000 2.684 255 T HA -0.176 4.174 4.350 -0.001 0.000 0.267 255 T C 1.708 176.373 174.700 -0.058 0.000 1.036 255 T CA 1.460 63.522 62.100 -0.063 0.000 1.148 255 T CB -0.396 68.436 68.868 -0.060 0.000 0.863 255 T HN 0.234 nan 8.240 nan 0.000 0.436 256 E N 1.136 121.314 120.200 -0.035 0.000 2.049 256 E HA -0.106 4.244 4.350 -0.001 0.000 0.198 256 E C 2.592 179.189 176.600 -0.006 0.000 1.007 256 E CA 1.901 58.290 56.400 -0.018 0.000 0.809 256 E CB -1.285 28.422 29.700 0.013 0.000 0.749 256 E HN 0.672 nan 8.360 nan 0.000 0.450 257 T N 1.325 115.892 114.554 0.022 0.000 2.607 257 T HA -0.207 4.142 4.350 -0.001 0.000 0.267 257 T C 1.882 176.594 174.700 0.019 0.000 1.049 257 T CA 1.726 63.858 62.100 0.054 0.000 1.162 257 T CB -0.323 68.576 68.868 0.052 0.000 0.863 257 T HN 0.281 nan 8.240 nan 0.000 0.424 258 E N 0.144 120.344 120.200 -0.000 0.000 2.097 258 E HA -0.178 4.172 4.350 -0.001 0.000 0.196 258 E C 2.270 178.952 176.600 0.137 0.000 1.000 258 E CA 1.512 57.952 56.400 0.066 0.000 0.804 258 E CB -0.078 29.649 29.700 0.045 0.000 0.740 258 E HN 0.451 nan 8.360 nan 0.000 0.454 259 T N -0.053 114.471 114.554 -0.051 0.000 2.588 259 T HA -0.166 4.183 4.350 -0.001 0.000 0.261 259 T C 1.892 176.421 174.700 -0.284 0.000 1.069 259 T CA 2.012 63.965 62.100 -0.245 0.000 1.172 259 T CB -0.801 67.868 68.868 -0.331 0.000 0.863 259 T HN 0.259 nan 8.240 nan 0.000 0.408 260 T N 2.153 116.605 114.554 -0.171 0.000 2.653 260 T HA -0.280 4.069 4.350 -0.001 0.000 0.267 260 T C 2.025 176.736 174.700 0.018 0.000 1.037 260 T CA 1.947 64.036 62.100 -0.019 0.000 1.159 260 T CB -0.386 68.511 68.868 0.049 0.000 0.859 260 T HN 0.165 nan 8.240 nan 0.000 0.449 261 R N 0.914 121.420 120.500 0.010 0.000 2.097 261 R HA -0.073 4.267 4.340 -0.001 0.000 0.236 261 R C 2.048 178.314 176.300 -0.056 0.000 1.135 261 R CA 1.759 57.835 56.100 -0.039 0.000 0.934 261 R CB -1.376 28.873 30.300 -0.085 0.000 0.846 261 R HN 0.511 nan 8.270 nan 0.000 0.431 262 F N -0.629 119.223 119.950 -0.163 0.000 2.120 262 F HA -0.273 4.254 4.527 -0.001 0.000 0.300 262 F C 2.071 177.816 175.800 -0.091 0.000 1.095 262 F CA 1.373 59.271 58.000 -0.170 0.000 1.249 262 F CB -0.494 38.368 39.000 -0.229 0.000 0.995 262 F HN 0.087 nan 8.300 nan 0.000 0.480 263 Y N -0.428 119.920 120.300 0.081 0.000 2.181 263 Y HA -0.185 4.364 4.550 -0.001 0.000 0.288 263 Y C 2.576 178.509 175.900 0.054 0.000 1.146 263 Y CA 0.409 58.556 58.100 0.077 0.000 1.164 263 Y CB -1.406 37.135 38.460 0.136 0.000 0.982 263 Y HN -0.156 nan 8.280 nan 0.000 0.515 264 V N 0.392 120.392 119.914 0.144 0.000 2.453 264 V HA -0.291 3.828 4.120 -0.001 0.000 0.252 264 V C 1.681 177.782 176.094 0.012 0.000 1.068 264 V CA 2.168 64.480 62.300 0.020 0.000 1.070 264 V CB -0.551 31.226 31.823 -0.076 0.000 0.664 264 V HN 0.279 nan 8.190 nan 0.000 0.461 265 D N -1.564 118.817 120.400 -0.031 0.000 2.350 265 D HA -0.122 4.518 4.640 -0.001 0.000 0.216 265 D C 1.757 178.054 176.300 -0.005 0.000 0.968 265 D CA 0.695 54.652 54.000 -0.071 0.000 0.894 265 D CB -0.132 40.572 40.800 -0.159 0.000 0.909 265 D HN 0.521 nan 8.370 nan 0.000 0.520 266 Y N 0.598 120.939 120.300 0.068 0.000 2.373 266 Y HA -0.061 4.489 4.550 -0.001 0.000 0.293 266 Y C 1.201 177.124 175.900 0.037 0.000 1.129 266 Y CA 0.752 58.885 58.100 0.056 0.000 1.226 266 Y CB 0.294 38.786 38.460 0.055 0.000 1.000 266 Y HN -0.128 nan 8.280 nan 0.000 0.549 267 D N -2.153 118.358 120.400 0.185 0.000 2.034 267 D HA -0.202 4.438 4.640 -0.001 0.000 0.191 267 D C 0.043 176.424 176.300 0.134 0.000 1.386 267 D CA 1.334 55.408 54.000 0.122 0.000 1.458 267 D CB -1.406 39.458 40.800 0.107 0.000 1.379 267 D HN 0.231 nan 8.370 nan 0.000 0.579 268 D N 1.262 121.748 120.400 0.143 0.000 2.429 268 D HA 0.038 4.677 4.640 -0.001 0.000 0.253 268 D C 1.506 177.902 176.300 0.160 0.000 1.294 268 D CA 0.151 54.231 54.000 0.134 0.000 1.063 268 D CB -0.183 40.653 40.800 0.060 0.000 1.096 268 D HN 0.362 nan 8.370 nan 0.000 0.516 269 L N 2.614 123.956 121.223 0.199 0.000 2.551 269 L HA -0.130 4.210 4.340 -0.001 0.000 0.230 269 L C 1.673 178.689 176.870 0.242 0.000 1.163 269 L CA 0.613 55.532 54.840 0.131 0.000 0.826 269 L CB -0.052 41.978 42.059 -0.049 0.000 0.943 269 L HN 0.474 nan 8.230 nan 0.000 0.452 270 M N -1.211 118.545 119.600 0.259 0.000 2.313 270 M HA 0.156 4.636 4.480 -0.001 0.000 0.273 270 M C 0.431 176.806 176.300 0.126 0.000 1.049 270 M CA 0.025 55.463 55.300 0.230 0.000 1.004 270 M CB 0.220 32.987 32.600 0.278 0.000 1.461 270 M HN 0.066 nan 8.290 nan 0.000 0.514 271 L N 2.029 123.309 121.223 0.095 0.000 2.499 271 L HA -0.047 4.292 4.340 -0.001 0.000 0.273 271 L C 1.548 178.423 176.870 0.008 0.000 1.195 271 L CA 0.001 54.847 54.840 0.011 0.000 0.882 271 L CB 0.982 43.021 42.059 -0.034 0.000 1.133 271 L HN 0.392 nan 8.230 nan 0.000 0.483 272 S N 4.996 120.681 115.700 -0.025 0.000 2.365 272 S HA -0.244 4.226 4.470 -0.001 0.000 0.225 272 S C 1.611 176.193 174.600 -0.031 0.000 1.039 272 S CA 1.489 59.679 58.200 -0.017 0.000 1.033 272 S CB -0.470 62.713 63.200 -0.029 0.000 0.887 272 S HN 0.700 nan 8.310 nan 0.000 0.447 273 L N 0.609 121.755 121.223 -0.128 0.000 1.963 273 L HA -0.141 4.199 4.340 -0.001 0.000 0.220 273 L C 2.788 179.608 176.870 -0.082 0.000 1.076 273 L CA 1.966 56.657 54.840 -0.249 0.000 0.772 273 L CB -0.997 40.624 42.059 -0.731 0.000 0.892 273 L HN 0.352 nan 8.230 nan 0.000 0.435 274 L N 0.032 121.230 121.223 -0.041 0.000 2.129 274 L HA -0.241 4.099 4.340 -0.001 0.000 0.212 274 L C 2.549 179.573 176.870 0.257 0.000 1.087 274 L CA 1.768 56.729 54.840 0.201 0.000 0.757 274 L CB -0.353 41.817 42.059 0.185 0.000 0.896 274 L HN 0.103 nan 8.230 nan 0.000 0.434 275 K N -0.444 120.078 120.400 0.202 0.000 2.007 275 K HA -0.118 4.202 4.320 -0.001 0.000 0.206 275 K C 2.077 178.764 176.600 0.144 0.000 1.047 275 K CA 1.321 57.722 56.287 0.192 0.000 0.937 275 K CB -0.158 32.389 32.500 0.079 0.000 0.718 275 K HN 0.255 nan 8.250 nan 0.000 0.438 276 E N 0.284 120.547 120.200 0.106 0.000 2.031 276 E HA -0.169 4.181 4.350 -0.001 0.000 0.193 276 E C 2.015 178.697 176.600 0.137 0.000 0.994 276 E CA 1.370 57.828 56.400 0.097 0.000 0.800 276 E CB -0.632 29.112 29.700 0.073 0.000 0.752 276 E HN 0.349 nan 8.360 nan 0.000 0.447 277 A N 1.602 124.544 122.820 0.203 0.000 1.940 277 A HA -0.257 4.063 4.320 -0.001 0.000 0.221 277 A C 2.429 180.114 177.584 0.169 0.000 1.190 277 A CA 2.848 55.025 52.037 0.233 0.000 0.647 277 A CB -0.771 18.469 19.000 0.400 0.000 0.821 277 A HN 0.301 nan 8.150 nan 0.000 0.457 278 A N -0.772 122.162 122.820 0.191 0.000 1.969 278 A HA -0.112 4.208 4.320 -0.001 0.000 0.218 278 A C 2.101 179.757 177.584 0.121 0.000 1.169 278 A CA 1.723 53.866 52.037 0.177 0.000 0.635 278 A CB -0.347 18.845 19.000 0.320 0.000 0.810 278 A HN 0.592 nan 8.150 nan 0.000 0.445 279 K N -0.294 120.168 120.400 0.104 0.000 2.062 279 K HA -0.096 4.224 4.320 -0.001 0.000 0.205 279 K C 2.170 178.805 176.600 0.058 0.000 1.051 279 K CA 1.397 57.722 56.287 0.064 0.000 0.941 279 K CB -0.124 32.406 32.500 0.050 0.000 0.719 279 K HN 0.474 nan 8.250 nan 0.000 0.440 280 K N 1.251 121.693 120.400 0.071 0.000 2.032 280 K HA -0.122 4.198 4.320 -0.001 0.000 0.209 280 K C 2.181 178.814 176.600 0.055 0.000 1.048 280 K CA 1.394 57.719 56.287 0.063 0.000 0.927 280 K CB -0.030 32.514 32.500 0.073 0.000 0.712 280 K HN 0.045 nan 8.250 nan 0.000 0.441 281 M N 0.689 120.325 119.600 0.061 0.000 2.108 281 M HA -0.249 4.231 4.480 -0.001 0.000 0.257 281 M C 2.026 178.340 176.300 0.024 0.000 1.071 281 M CA 1.760 57.089 55.300 0.048 0.000 1.093 281 M CB -0.403 32.230 32.600 0.055 0.000 1.345 281 M HN 0.260 nan 8.290 nan 0.000 0.403 282 I N -0.905 119.677 120.570 0.020 0.000 2.439 282 I HA -0.260 3.909 4.170 -0.001 0.000 0.251 282 I C 2.119 178.248 176.117 0.021 0.000 1.139 282 I CA 0.768 62.070 61.300 0.003 0.000 1.438 282 I CB -0.770 37.231 38.000 0.002 0.000 1.085 282 I HN 0.352 nan 8.210 nan 0.000 0.427 283 N N 1.081 119.801 118.700 0.033 0.000 2.051 283 N HA -0.118 4.622 4.740 -0.001 0.000 0.192 283 N C 1.887 177.431 175.510 0.057 0.000 1.049 283 N CA 2.103 55.179 53.050 0.043 0.000 0.845 283 N CB -0.562 37.950 38.487 0.042 0.000 1.031 283 N HN 0.224 nan 8.380 nan 0.000 0.425 284 T N 1.116 115.704 114.554 0.056 0.000 2.684 284 T HA -0.255 4.095 4.350 -0.001 0.000 0.267 284 T C 2.197 176.951 174.700 0.090 0.000 1.032 284 T CA 1.589 63.728 62.100 0.066 0.000 1.155 284 T CB -0.963 67.933 68.868 0.047 0.000 0.857 284 T HN 0.501 nan 8.240 nan 0.000 0.457 285 C N 1.981 121.323 119.300 0.069 0.000 2.436 285 C HA -0.104 4.356 4.460 -0.001 0.000 0.277 285 C C 2.613 177.701 174.990 0.163 0.000 1.241 285 C CA 1.290 60.365 59.018 0.095 0.000 1.721 285 C CB -1.539 26.211 27.740 0.017 0.000 2.043 285 C HN 0.556 nan 8.230 nan 0.000 0.472 286 N N 0.779 119.540 118.700 0.101 0.000 2.094 286 N HA -0.158 4.581 4.740 -0.001 0.000 0.191 286 N C 1.760 177.341 175.510 0.119 0.000 1.023 286 N CA 2.204 55.312 53.050 0.097 0.000 0.857 286 N CB -0.451 38.071 38.487 0.059 0.000 1.013 286 N HN 0.713 nan 8.380 nan 0.000 0.426 287 E N -1.486 118.788 120.200 0.122 0.000 2.150 287 E HA -0.205 4.145 4.350 -0.001 0.000 0.193 287 E C 1.497 178.195 176.600 0.162 0.000 0.985 287 E CA 0.695 57.166 56.400 0.118 0.000 0.814 287 E CB -0.206 29.555 29.700 0.102 0.000 0.752 287 E HN 0.522 nan 8.360 nan 0.000 0.466 288 Y N 1.710 122.055 120.300 0.076 0.000 2.274 288 Y HA -0.241 4.309 4.550 -0.001 0.000 0.290 288 Y C 2.086 178.090 175.900 0.173 0.000 1.145 288 Y CA 1.412 59.572 58.100 0.100 0.000 1.203 288 Y CB 0.164 38.664 38.460 0.068 0.000 0.984 288 Y HN -0.028 nan 8.280 nan 0.000 0.533 289 Q N 0.428 120.307 119.800 0.133 0.000 2.137 289 Q HA -0.095 4.244 4.340 -0.001 0.000 0.198 289 Q C 2.005 178.017 176.000 0.020 0.000 0.960 289 Q CA 1.407 57.251 55.803 0.070 0.000 0.847 289 Q CB -0.121 28.706 28.738 0.147 0.000 0.915 289 Q HN 0.548 nan 8.270 nan 0.000 0.448 290 K N 0.465 120.889 120.400 0.040 0.000 2.005 290 K HA -0.002 4.318 4.320 -0.001 0.000 0.206 290 K C 2.282 178.887 176.600 0.009 0.000 1.044 290 K CA 0.722 57.024 56.287 0.025 0.000 0.942 290 K CB -0.056 32.466 32.500 0.037 0.000 0.727 290 K HN 0.025 nan 8.250 nan 0.000 0.439 291 R N -0.149 120.366 120.500 0.026 0.000 2.066 291 R HA -0.054 4.286 4.340 -0.001 0.000 0.232 291 R C 1.615 177.925 176.300 0.016 0.000 1.131 291 R CA 1.073 57.191 56.100 0.030 0.000 0.955 291 R CB -0.188 30.148 30.300 0.059 0.000 0.851 291 R HN 0.319 nan 8.270 nan 0.000 0.432 292 H N 0.000 118.982 119.070 -0.147 0.000 2.539 292 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 292 H CA 0.000 55.899 56.048 -0.248 0.000 1.023 292 H CB 0.000 29.518 29.762 -0.407 0.000 1.292 292 H HN 0.000 nan 8.280 nan 0.000 0.496