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 2o14_1_A DATA FIRST_RESID 14 DATA SEQUENCE KVYQFDFGSG SXEPGYIGVR ASDRYDRSKG YGFQTPENXR DVAASGAGVK DATA SEQUENCE SDAVEFLAYG TKSNNTFNVD LPNGLYEVKV TLGNTARASV AAEGVFQVIN DATA SEQUENCE XTGDGAEDTF QIPVTDGQLN LLVTEGKAGT AFTLSALKIK KLSDQPVTNR DATA SEQUENCE TIYVGGDSTV CNYYPLNSSK QAGWGQXLPH YIDKHTFQVR NXASGGQIAR DATA SEQUENCE GFRNDGQLEA ILKYIKPGDY FXLQLGINDT NPKHKESEAE FKEVXRDXIR DATA SEQUENCE QVKAKGADVI LSTPQGRATD FTSEGIHSSV NRWYRASILA LAEEEKTYLI DATA SEQUENCE DLNVLSSAYF TSIGPERTLG LYXDGDTLHP NRAGADALAR LAVQELKRQG DATA SEQUENCE IAGF 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 14 K HA 0.000 nan 4.320 nan 0.000 0.191 14 K C 0.000 176.627 176.600 0.044 0.000 0.988 14 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 14 K CB 0.000 32.550 32.500 0.084 0.000 1.064 15 V N 2.465 122.320 119.914 -0.099 0.000 2.531 15 V HA 0.579 4.697 4.120 -0.003 0.000 0.301 15 V C -1.720 174.250 176.094 -0.206 0.000 1.034 15 V CA -0.543 61.739 62.300 -0.029 0.000 0.865 15 V CB 1.035 32.812 31.823 -0.076 0.000 0.995 15 V HN 0.443 nan 8.190 nan 0.000 0.424 16 Y N 4.802 125.025 120.300 -0.128 0.000 2.335 16 Y HA 0.671 5.221 4.550 -0.000 0.000 0.338 16 Y C 0.329 175.936 175.900 -0.489 0.000 0.977 16 Y CA -0.642 57.270 58.100 -0.314 0.000 1.114 16 Y CB 1.700 40.076 38.460 -0.141 0.000 1.182 16 Y HN 0.543 nan 8.280 nan 0.000 0.463 17 Q N 3.586 122.996 119.800 -0.651 0.000 2.321 17 Q HA 0.548 4.886 4.340 -0.003 0.000 0.270 17 Q C -1.720 173.852 176.000 -0.714 0.000 1.032 17 Q CA -0.687 54.758 55.803 -0.595 0.000 0.784 17 Q CB 2.103 30.383 28.738 -0.763 0.000 1.264 17 Q HN 0.535 nan 8.270 nan 0.000 0.448 18 F N 1.038 120.995 119.950 0.011 0.000 2.493 18 F HA 0.255 4.780 4.527 -0.003 0.000 0.329 18 F C -0.064 175.597 175.800 -0.232 0.000 1.126 18 F CA -1.119 56.719 58.000 -0.269 0.000 0.937 18 F CB 1.553 40.137 39.000 -0.694 0.000 1.146 18 F HN 0.385 nan 8.300 nan 0.000 0.442 19 D N 3.546 123.873 120.400 -0.121 0.000 2.454 19 D HA 0.296 4.934 4.640 -0.003 0.000 0.225 19 D C -0.953 175.216 176.300 -0.219 0.000 1.081 19 D CA -0.279 53.611 54.000 -0.183 0.000 0.864 19 D CB 0.169 40.836 40.800 -0.221 0.000 1.040 19 D HN 0.116 nan 8.370 nan 0.000 0.517 20 F N 2.800 122.762 119.950 0.019 0.000 2.443 20 F HA 0.587 5.114 4.527 -0.000 0.000 0.353 20 F C 1.622 177.436 175.800 0.024 0.000 1.101 20 F CA 0.834 58.854 58.000 0.033 0.000 1.226 20 F CB 1.390 40.408 39.000 0.030 0.000 1.140 20 F HN 0.541 nan 8.300 nan 0.000 0.557 21 G N 1.011 109.939 108.800 0.213 0.000 2.357 21 G HA2 0.181 4.139 3.960 -0.003 0.000 0.643 21 G HA3 0.181 4.139 3.960 -0.003 0.000 0.643 21 G C -0.128 174.820 174.900 0.080 0.000 1.358 21 G CA -0.368 44.803 45.100 0.117 0.000 0.986 21 G HN 0.971 nan 8.290 nan 0.000 0.620 22 S N -1.228 114.505 115.700 0.054 0.000 2.603 22 S HA 0.414 4.882 4.470 -0.003 0.000 0.232 22 S C 1.997 176.614 174.600 0.027 0.000 1.016 22 S CA 1.146 59.372 58.200 0.043 0.000 0.976 22 S CB 0.962 64.186 63.200 0.040 0.000 0.921 22 S HN 1.882 nan 8.310 nan 0.000 0.516 23 G N 1.486 110.298 108.800 0.020 0.000 2.404 23 G HA2 0.243 4.202 3.960 -0.003 0.000 0.214 23 G HA3 0.243 4.202 3.960 -0.003 0.000 0.214 23 G C 0.553 175.458 174.900 0.007 0.000 1.189 23 G CA 0.914 46.020 45.100 0.011 0.000 0.789 23 G HN 0.597 nan 8.290 nan 0.000 0.533 27 P HA 0.152 nan 4.420 nan 0.000 0.266 27 P C 0.773 178.145 177.300 0.121 0.000 1.195 27 P CA 1.072 64.221 63.100 0.080 0.000 0.768 27 P CB 0.485 32.212 31.700 0.044 0.000 0.838 28 G N 0.990 109.802 108.800 0.021 0.000 2.176 28 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.253 28 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.253 28 G C -0.400 174.350 174.900 -0.249 0.000 0.979 28 G CA -0.097 44.938 45.100 -0.110 0.000 0.641 28 G HN 0.543 nan 8.290 nan 0.000 0.530 29 Y N -0.378 119.851 120.300 -0.118 0.000 2.485 29 Y HA 0.684 5.232 4.550 -0.003 0.000 0.345 29 Y C 0.733 176.532 175.900 -0.168 0.000 0.998 29 Y CA -1.131 56.871 58.100 -0.163 0.000 1.059 29 Y CB 1.494 39.882 38.460 -0.121 0.000 1.234 29 Y HN 0.074 nan 8.280 nan 0.000 0.461 30 I N 2.617 123.132 120.570 -0.092 0.000 2.325 30 I HA 0.269 4.437 4.170 -0.003 0.000 0.291 30 I C 0.739 176.840 176.117 -0.027 0.000 1.019 30 I CA -0.316 60.931 61.300 -0.088 0.000 1.302 30 I CB 0.735 38.607 38.000 -0.214 0.000 1.401 30 I HN 0.794 nan 8.210 nan 0.000 0.485 31 G N 6.168 114.973 108.800 0.009 0.000 2.361 31 G HA2 0.419 4.377 3.960 -0.003 0.000 0.260 31 G HA3 0.419 4.377 3.960 -0.003 0.000 0.260 31 G C -0.491 174.425 174.900 0.027 0.000 1.261 31 G CA -0.156 44.945 45.100 0.001 0.000 0.897 31 G HN 0.392 nan 8.290 nan 0.000 0.499 32 V N 3.840 123.723 119.914 -0.050 0.000 2.407 32 V HA 0.446 4.564 4.120 -0.003 0.000 0.291 32 V C 0.367 176.595 176.094 0.222 0.000 1.018 32 V CA -0.938 61.398 62.300 0.059 0.000 0.842 32 V CB 1.345 33.038 31.823 -0.218 0.000 0.996 32 V HN 0.878 nan 8.190 nan 0.000 0.426 33 R N 3.136 123.805 120.500 0.281 0.000 2.573 33 R HA 0.657 4.995 4.340 -0.003 0.000 0.272 33 R C 1.337 177.851 176.300 0.357 0.000 1.009 33 R CA 0.139 56.392 56.100 0.255 0.000 1.059 33 R CB 1.716 32.114 30.300 0.164 0.000 1.112 33 R HN 0.759 nan 8.270 nan 0.000 0.517 34 A N 1.436 124.349 122.820 0.155 0.000 1.978 34 A HA -0.169 4.149 4.320 -0.003 0.000 0.220 34 A C 1.721 179.322 177.584 0.029 0.000 1.170 34 A CA 2.037 54.024 52.037 -0.084 0.000 0.636 34 A CB -0.537 18.338 19.000 -0.208 0.000 0.810 34 A HN 0.813 nan 8.150 nan 0.000 0.448 35 S N -0.499 115.263 115.700 0.103 0.000 2.593 35 S HA 0.035 4.503 4.470 -0.003 0.000 0.217 35 S C -0.213 174.491 174.600 0.173 0.000 0.966 35 S CA -0.055 58.208 58.200 0.106 0.000 0.914 35 S CB -0.241 62.998 63.200 0.064 0.000 0.776 35 S HN 0.384 nan 8.310 nan 0.000 0.523 36 D N 3.292 123.861 120.400 0.282 0.000 2.416 36 D HA 0.123 4.761 4.640 -0.003 0.000 0.240 36 D C 0.210 176.671 176.300 0.268 0.000 1.250 36 D CA 0.154 54.304 54.000 0.249 0.000 0.967 36 D CB 0.287 41.263 40.800 0.293 0.000 1.059 36 D HN 0.430 nan 8.370 nan 0.000 0.512 37 R N 2.370 122.964 120.500 0.158 0.000 2.643 37 R HA -0.017 4.321 4.340 -0.003 0.000 0.270 37 R C -0.170 176.166 176.300 0.060 0.000 1.061 37 R CA -0.533 55.656 56.100 0.148 0.000 1.107 37 R CB 0.390 30.743 30.300 0.088 0.000 0.999 37 R HN 0.288 nan 8.270 nan 0.000 0.460 38 Y N 3.508 123.797 120.300 -0.017 0.000 2.802 38 Y HA -0.094 4.455 4.550 -0.001 0.000 0.333 38 Y C -0.673 175.151 175.900 -0.127 0.000 1.244 38 Y CA 0.633 58.661 58.100 -0.119 0.000 1.558 38 Y CB 0.303 38.699 38.460 -0.107 0.000 1.233 38 Y HN 0.530 nan 8.280 nan 0.000 0.547 39 D N 6.641 126.462 120.400 -0.965 0.000 2.505 39 D HA 0.170 4.809 4.640 -0.003 0.000 0.250 39 D C 0.762 176.482 176.300 -0.967 0.000 1.164 39 D CA -0.542 52.992 54.000 -0.777 0.000 0.870 39 D CB 1.048 41.569 40.800 -0.466 0.000 1.160 39 D HN 0.848 nan 8.370 nan 0.000 0.549 40 R N 2.007 122.001 120.500 -0.843 0.000 2.152 40 R HA -0.143 4.195 4.340 -0.003 0.000 0.232 40 R C 1.785 177.944 176.300 -0.234 0.000 1.117 40 R CA 1.947 57.777 56.100 -0.450 0.000 0.981 40 R CB 0.162 30.389 30.300 -0.121 0.000 0.870 40 R HN 0.420 nan 8.270 nan 0.000 0.451 41 S N -0.290 115.279 115.700 -0.218 0.000 2.447 41 S HA -0.069 4.399 4.470 -0.003 0.000 0.233 41 S C 1.569 176.096 174.600 -0.121 0.000 1.006 41 S CA 0.816 58.940 58.200 -0.127 0.000 0.957 41 S CB 0.065 63.202 63.200 -0.105 0.000 0.773 41 S HN 0.364 nan 8.310 nan 0.000 0.507 42 K N 0.338 120.603 120.400 -0.225 0.000 2.242 42 K HA 0.295 4.613 4.320 -0.003 0.000 0.200 42 K C 1.395 177.939 176.600 -0.093 0.000 1.050 42 K CA 0.511 56.674 56.287 -0.207 0.000 0.981 42 K CB -0.066 32.141 32.500 -0.489 0.000 0.795 42 K HN 0.520 nan 8.250 nan 0.000 0.477 43 G N 1.073 109.765 108.800 -0.179 0.000 2.157 43 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.239 43 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.239 43 G C -0.241 174.757 174.900 0.163 0.000 0.982 43 G CA 0.585 45.716 45.100 0.052 0.000 0.650 43 G HN 0.389 nan 8.290 nan 0.000 0.527 44 Y N -3.049 117.205 120.300 -0.078 0.000 2.713 44 Y HA 0.714 5.260 4.550 -0.006 0.000 0.335 44 Y C 0.306 176.116 175.900 -0.150 0.000 1.222 44 Y CA -0.804 57.202 58.100 -0.157 0.000 1.061 44 Y CB 0.928 39.274 38.460 -0.191 0.000 1.314 44 Y HN 1.726 nan 8.280 nan 0.000 0.453 45 G N 0.123 108.853 108.800 -0.118 0.000 2.351 45 G HA2 0.301 4.259 3.960 -0.003 0.000 0.353 45 G HA3 0.301 4.259 3.960 -0.003 0.000 0.353 45 G C -2.198 172.637 174.900 -0.110 0.000 1.358 45 G CA -1.337 43.734 45.100 -0.049 0.000 0.995 45 G HN 0.645 nan 8.290 nan 0.000 0.611 46 F N 0.696 120.798 119.950 0.254 0.000 2.410 46 F HA 0.493 5.018 4.527 -0.002 0.000 0.348 46 F C 1.652 177.532 175.800 0.133 0.000 1.106 46 F CA -0.224 57.895 58.000 0.198 0.000 1.163 46 F CB 1.955 41.053 39.000 0.163 0.000 1.129 46 F HN 0.571 nan 8.300 nan 0.000 0.516 47 Q N 1.630 121.587 119.800 0.262 0.000 2.079 47 Q HA -0.102 4.236 4.340 -0.003 0.000 0.200 47 Q C 0.635 176.719 176.000 0.140 0.000 0.974 47 Q CA 1.693 57.579 55.803 0.138 0.000 0.840 47 Q CB -0.067 28.700 28.738 0.048 0.000 0.898 47 Q HN 0.663 nan 8.270 nan 0.000 0.430 48 T N -3.444 111.205 114.554 0.159 0.000 3.317 48 T HA 0.439 4.787 4.350 -0.003 0.000 0.361 48 T C -2.423 172.322 174.700 0.075 0.000 1.499 48 T CA -1.800 60.359 62.100 0.098 0.000 1.529 48 T CB 1.201 70.109 68.868 0.066 0.000 0.997 48 T HN -0.027 nan 8.240 nan 0.000 0.624 49 P HA -0.177 nan 4.420 nan 0.000 0.219 49 P C 1.803 179.079 177.300 -0.041 0.000 1.146 49 P CA 0.971 64.084 63.100 0.022 0.000 0.808 49 P CB 0.177 31.928 31.700 0.085 0.000 0.779 50 E N 0.040 120.234 120.200 -0.010 0.000 2.267 50 E HA -0.153 4.195 4.350 -0.003 0.000 0.197 50 E C 0.306 176.884 176.600 -0.037 0.000 0.998 50 E CA 0.987 57.375 56.400 -0.019 0.000 0.830 50 E CB -0.870 28.828 29.700 -0.003 0.000 0.751 50 E HN 0.405 nan 8.360 nan 0.000 0.491 54 D N 3.371 123.724 120.400 -0.080 0.000 2.308 54 D HA 0.344 4.983 4.640 -0.003 0.000 0.251 54 D C -0.035 176.247 176.300 -0.029 0.000 1.127 54 D CA 0.221 54.198 54.000 -0.038 0.000 0.876 54 D CB 1.764 42.560 40.800 -0.006 0.000 1.176 54 D HN 0.365 nan 8.370 nan 0.000 0.446 55 V N -1.453 118.451 119.914 -0.017 0.000 3.049 55 V HA 0.844 4.962 4.120 -0.003 0.000 0.309 55 V C -0.252 175.842 176.094 -0.001 0.000 1.148 55 V CA -1.234 61.057 62.300 -0.014 0.000 0.990 55 V CB 1.502 33.311 31.823 -0.023 0.000 1.039 55 V HN 0.552 nan 8.190 nan 0.000 0.430 56 A N 1.814 124.632 122.820 -0.003 0.000 2.332 56 A HA 0.939 5.258 4.320 -0.003 0.000 0.258 56 A C 0.396 177.981 177.584 0.001 0.000 1.087 56 A CA 0.164 52.201 52.037 0.001 0.000 0.802 56 A CB 0.615 19.613 19.000 -0.002 0.000 1.042 56 A HN 2.504 nan 8.150 nan 0.000 0.489 57 A N -0.169 122.654 122.820 0.004 0.000 2.498 57 A HA 0.613 4.931 4.320 -0.003 0.000 0.298 57 A C 0.807 178.393 177.584 0.003 0.000 1.075 57 A CA 0.178 52.218 52.037 0.005 0.000 0.714 57 A CB 0.837 19.845 19.000 0.013 0.000 1.299 57 A HN 1.811 nan 8.150 nan 0.000 0.407 58 S N 0.563 116.265 115.700 0.004 0.000 2.561 58 S HA 0.253 4.721 4.470 -0.003 0.000 0.225 58 S C 0.966 175.570 174.600 0.006 0.000 0.977 58 S CA 0.621 58.823 58.200 0.004 0.000 0.926 58 S CB -0.384 62.818 63.200 0.004 0.000 0.769 58 S HN 1.385 nan 8.310 nan 0.000 0.533 59 G N 0.636 109.439 108.800 0.006 0.000 2.532 59 G HA2 0.685 4.643 3.960 -0.003 0.000 0.291 59 G HA3 0.685 4.643 3.960 -0.003 0.000 0.291 59 G C -0.329 174.571 174.900 0.000 0.000 1.349 59 G CA -0.552 44.552 45.100 0.007 0.000 1.038 59 G HN 0.599 nan 8.290 nan 0.000 0.518 60 A N -1.995 120.825 122.820 -0.000 0.000 2.282 60 A HA 0.811 5.129 4.320 -0.003 0.000 0.319 60 A C 1.142 178.713 177.584 -0.021 0.000 1.121 60 A CA 0.770 52.803 52.037 -0.007 0.000 0.836 60 A CB 0.292 19.292 19.000 0.000 0.000 1.146 60 A HN 2.560 nan 8.150 nan 0.000 0.494 61 G N -0.683 108.099 108.800 -0.031 0.000 2.596 61 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.295 61 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.295 61 G C 1.178 176.017 174.900 -0.101 0.000 1.240 61 G CA 1.778 46.841 45.100 -0.062 0.000 0.985 61 G HN 2.195 nan 8.290 nan 0.000 0.555 62 V N -1.498 118.303 119.914 -0.189 0.000 3.026 62 V HA 0.077 4.195 4.120 -0.003 0.000 0.265 62 V C 2.070 178.107 176.094 -0.095 0.000 1.121 62 V CA 2.846 65.007 62.300 -0.232 0.000 1.142 62 V CB -0.621 30.911 31.823 -0.485 0.000 0.730 62 V HN 0.617 nan 8.190 nan 0.000 0.503 63 K N 1.500 121.867 120.400 -0.055 0.000 2.444 63 K HA 0.107 4.425 4.320 -0.003 0.000 0.193 63 K C 2.115 178.712 176.600 -0.005 0.000 1.024 63 K CA 0.890 57.170 56.287 -0.011 0.000 1.077 63 K CB 0.059 32.560 32.500 0.001 0.000 0.833 63 K HN 0.745 nan 8.250 nan 0.000 0.517 64 S N 0.785 116.475 115.700 -0.016 0.000 2.489 64 S HA -0.064 4.404 4.470 -0.003 0.000 0.228 64 S C 0.324 174.924 174.600 0.000 0.000 0.995 64 S CA 0.366 58.562 58.200 -0.008 0.000 0.934 64 S CB -0.244 62.948 63.200 -0.014 0.000 0.771 64 S HN 0.295 nan 8.310 nan 0.000 0.522 65 D N -0.357 120.047 120.400 0.007 0.000 2.596 65 D HA 0.797 5.435 4.640 -0.003 0.000 0.262 65 D C -0.659 175.671 176.300 0.050 0.000 1.210 65 D CA -0.481 53.532 54.000 0.022 0.000 0.873 65 D CB 1.109 41.922 40.800 0.021 0.000 1.408 65 D HN 0.328 nan 8.370 nan 0.000 0.441 66 A N -0.854 122.002 122.820 0.061 0.000 2.511 66 A HA 0.705 5.023 4.320 -0.003 0.000 0.293 66 A C -1.468 176.151 177.584 0.058 0.000 1.098 66 A CA -0.306 51.785 52.037 0.091 0.000 0.643 66 A CB 0.836 19.874 19.000 0.063 0.000 1.302 66 A HN 1.268 nan 8.150 nan 0.000 0.446 67 V N -1.704 118.222 119.914 0.021 0.000 2.715 67 V HA 0.852 4.970 4.120 -0.003 0.000 0.310 67 V C -0.355 175.641 176.094 -0.164 0.000 1.054 67 V CA -0.559 61.669 62.300 -0.119 0.000 0.928 67 V CB 1.577 33.261 31.823 -0.232 0.000 1.007 67 V HN 1.019 nan 8.190 nan 0.000 0.437 68 E N 2.246 122.326 120.200 -0.200 0.000 2.171 68 E HA 0.516 4.864 4.350 -0.003 0.000 0.271 68 E C -1.644 174.864 176.600 -0.154 0.000 0.916 68 E CA -0.813 55.539 56.400 -0.081 0.000 0.774 68 E CB 1.537 31.213 29.700 -0.041 0.000 1.128 68 E HN 0.674 nan 8.360 nan 0.000 0.403 69 F N 5.230 125.196 119.950 0.028 0.000 2.413 69 F HA 0.167 4.692 4.527 -0.003 0.000 0.359 69 F C 1.106 177.012 175.800 0.177 0.000 1.122 69 F CA -0.315 57.734 58.000 0.082 0.000 1.160 69 F CB 0.636 39.722 39.000 0.144 0.000 1.146 69 F HN 0.503 nan 8.300 nan 0.000 0.514 70 L N 2.728 124.079 121.223 0.214 0.000 2.270 70 L HA 0.161 4.500 4.340 -0.003 0.000 0.210 70 L C 1.139 178.172 176.870 0.273 0.000 1.104 70 L CA 0.229 55.192 54.840 0.204 0.000 0.804 70 L CB -0.266 41.835 42.059 0.069 0.000 0.937 70 L HN 0.590 nan 8.230 nan 0.000 0.450 71 A N -0.654 122.311 122.820 0.242 0.000 2.342 71 A HA 0.639 4.957 4.320 -0.003 0.000 0.323 71 A C -1.039 176.674 177.584 0.215 0.000 1.125 71 A CA -0.369 51.725 52.037 0.094 0.000 0.785 71 A CB 0.760 19.779 19.000 0.033 0.000 1.221 71 A HN 0.236 nan 8.150 nan 0.000 0.463 72 Y N -0.456 119.896 120.300 0.087 0.000 2.974 72 Y HA 0.870 5.418 4.550 -0.004 0.000 0.310 72 Y C 0.243 176.100 175.900 -0.071 0.000 1.551 72 Y CA -1.283 56.816 58.100 -0.002 0.000 1.084 72 Y CB 0.245 38.673 38.460 -0.053 0.000 1.446 72 Y HN 2.027 nan 8.280 nan 0.000 0.472 73 G N -0.467 108.374 108.800 0.068 0.000 2.742 73 G HA2 0.176 4.134 3.960 -0.003 0.000 0.686 73 G HA3 0.176 4.134 3.960 -0.003 0.000 0.686 73 G C 0.276 175.070 174.900 -0.178 0.000 1.220 73 G CA -0.095 44.961 45.100 -0.073 0.000 0.783 73 G HN 1.605 nan 8.290 nan 0.000 0.646 74 T N -1.357 113.006 114.554 -0.319 0.000 2.869 74 T HA -0.109 4.239 4.350 -0.003 0.000 0.270 74 T C 1.797 176.353 174.700 -0.240 0.000 1.082 74 T CA 2.028 63.899 62.100 -0.382 0.000 1.123 74 T CB -0.063 68.437 68.868 -0.614 0.000 0.856 74 T HN 0.469 nan 8.240 nan 0.000 0.499 75 K N 1.176 121.464 120.400 -0.187 0.000 2.358 75 K HA 0.411 4.729 4.320 -0.003 0.000 0.197 75 K C 0.788 177.329 176.600 -0.099 0.000 1.025 75 K CA -0.171 56.035 56.287 -0.135 0.000 1.104 75 K CB 0.356 32.781 32.500 -0.124 0.000 0.855 75 K HN 0.379 nan 8.250 nan 0.000 0.531 76 S N 0.229 115.873 115.700 -0.093 0.000 2.568 76 S HA 0.046 4.514 4.470 -0.003 0.000 0.282 76 S C 0.735 175.323 174.600 -0.020 0.000 1.338 76 S CA -0.090 58.078 58.200 -0.054 0.000 1.045 76 S CB 0.304 63.484 63.200 -0.034 0.000 0.873 76 S HN 0.375 nan 8.310 nan 0.000 0.516 77 N N 2.682 121.381 118.700 -0.003 0.000 2.398 77 N HA 0.039 4.777 4.740 -0.003 0.000 0.188 77 N C 0.407 175.959 175.510 0.070 0.000 1.122 77 N CA -0.073 52.985 53.050 0.013 0.000 0.866 77 N CB -0.040 38.447 38.487 -0.000 0.000 0.970 77 N HN 0.621 nan 8.380 nan 0.000 0.462 78 N N 1.794 120.558 118.700 0.107 0.000 3.193 78 N HA -0.023 4.715 4.740 -0.003 0.000 0.312 78 N C -0.651 175.075 175.510 0.360 0.000 1.261 78 N CA 0.009 53.181 53.050 0.202 0.000 1.208 78 N CB 0.107 38.721 38.487 0.211 0.000 1.471 78 N HN 0.180 nan 8.380 nan 0.000 0.548 79 T N -1.743 113.000 114.554 0.314 0.000 2.949 79 T HA 0.369 4.717 4.350 -0.003 0.000 0.287 79 T C -0.452 174.555 174.700 0.511 0.000 1.034 79 T CA -0.842 61.498 62.100 0.401 0.000 1.018 79 T CB 1.446 70.412 68.868 0.163 0.000 1.135 79 T HN 0.142 nan 8.240 nan 0.000 0.532 80 F N 2.215 122.360 119.950 0.324 0.000 2.415 80 F HA 0.581 5.105 4.527 -0.005 0.000 0.348 80 F C -0.720 175.056 175.800 -0.041 0.000 1.119 80 F CA -1.199 56.806 58.000 0.007 0.000 1.069 80 F CB 0.671 39.648 39.000 -0.039 0.000 1.124 80 F HN 0.487 nan 8.300 nan 0.000 0.472 81 N N 4.649 122.896 118.700 -0.755 0.000 2.417 81 N HA 0.591 5.329 4.740 -0.003 0.000 0.300 81 N C -1.511 173.503 175.510 -0.827 0.000 1.102 81 N CA -0.612 52.053 53.050 -0.642 0.000 0.886 81 N CB 2.383 40.543 38.487 -0.545 0.000 1.203 81 N HN 0.514 nan 8.380 nan 0.000 0.496 82 V N 0.986 120.600 119.914 -0.501 0.000 2.610 82 V HA 0.221 4.339 4.120 -0.003 0.000 0.298 82 V C -1.442 174.552 176.094 -0.167 0.000 1.067 82 V CA -0.823 61.298 62.300 -0.299 0.000 0.894 82 V CB 1.517 33.169 31.823 -0.285 0.000 1.015 82 V HN 0.526 nan 8.190 nan 0.000 0.432 83 D N 6.659 127.047 120.400 -0.020 0.000 2.390 83 D HA 0.511 5.149 4.640 -0.003 0.000 0.249 83 D C -0.397 175.851 176.300 -0.087 0.000 1.144 83 D CA 0.566 54.555 54.000 -0.018 0.000 0.880 83 D CB 1.513 42.366 40.800 0.089 0.000 1.182 83 D HN 0.508 nan 8.370 nan 0.000 0.451 84 L N 2.751 123.896 121.223 -0.129 0.000 2.472 84 L HA 0.334 4.672 4.340 -0.003 0.000 0.260 84 L C -2.541 174.340 176.870 0.020 0.000 0.963 84 L CA -2.065 52.677 54.840 -0.163 0.000 0.829 84 L CB 2.532 44.252 42.059 -0.566 0.000 1.348 84 L HN 0.020 nan 8.230 nan 0.000 0.408 85 P HA 0.069 nan 4.420 nan 0.000 0.269 85 P C -0.772 176.664 177.300 0.227 0.000 1.209 85 P CA -0.057 63.147 63.100 0.172 0.000 0.776 85 P CB 0.348 32.163 31.700 0.190 0.000 0.876 86 N N 0.590 119.382 118.700 0.153 0.000 2.374 86 N HA 0.365 5.103 4.740 -0.003 0.000 0.241 86 N C 0.531 176.146 175.510 0.176 0.000 1.262 86 N CA 0.836 53.983 53.050 0.162 0.000 0.880 86 N CB 0.172 38.715 38.487 0.094 0.000 1.105 86 N HN 0.625 nan 8.380 nan 0.000 0.438 87 G N -0.104 108.806 108.800 0.184 0.000 2.356 87 G HA2 0.185 4.143 3.960 -0.003 0.000 0.288 87 G HA3 0.185 4.143 3.960 -0.003 0.000 0.288 87 G C -2.127 172.813 174.900 0.067 0.000 1.302 87 G CA -0.962 44.170 45.100 0.052 0.000 0.887 87 G HN 0.442 nan 8.290 nan 0.000 0.521 88 L N 0.255 121.426 121.223 -0.086 0.000 2.295 88 L HA 0.858 5.196 4.340 -0.003 0.000 0.285 88 L C -1.152 175.605 176.870 -0.190 0.000 1.035 88 L CA -0.845 53.973 54.840 -0.036 0.000 0.806 88 L CB 0.795 42.828 42.059 -0.043 0.000 1.214 88 L HN 0.551 nan 8.230 nan 0.000 0.426 89 Y N 2.396 122.679 120.300 -0.028 0.000 2.524 89 Y HA 0.490 5.038 4.550 -0.005 0.000 0.344 89 Y C -0.231 175.612 175.900 -0.096 0.000 1.012 89 Y CA -0.703 57.368 58.100 -0.047 0.000 1.068 89 Y CB 1.686 40.115 38.460 -0.051 0.000 1.249 89 Y HN 0.555 nan 8.280 nan 0.000 0.468 90 E N 1.657 121.888 120.200 0.053 0.000 2.151 90 E HA 0.601 4.949 4.350 -0.003 0.000 0.275 90 E C -1.847 174.681 176.600 -0.119 0.000 0.936 90 E CA -0.588 55.773 56.400 -0.064 0.000 0.777 90 E CB 1.170 30.848 29.700 -0.037 0.000 1.108 90 E HN 0.457 nan 8.360 nan 0.000 0.401 91 V N 5.654 125.337 119.914 -0.384 0.000 2.378 91 V HA 0.272 4.390 4.120 -0.003 0.000 0.288 91 V C -0.171 175.737 176.094 -0.309 0.000 1.016 91 V CA -0.794 61.252 62.300 -0.424 0.000 0.840 91 V CB 1.437 32.763 31.823 -0.828 0.000 0.994 91 V HN 0.592 nan 8.190 nan 0.000 0.431 92 K N 4.443 124.807 120.400 -0.060 0.000 2.234 92 K HA 0.657 4.975 4.320 -0.003 0.000 0.277 92 K C -1.196 175.475 176.600 0.118 0.000 1.038 92 K CA -0.372 55.940 56.287 0.042 0.000 0.888 92 K CB 1.612 34.153 32.500 0.068 0.000 1.091 92 K HN 0.493 nan 8.250 nan 0.000 0.467 93 V N 3.407 123.420 119.914 0.165 0.000 2.483 93 V HA 0.342 4.460 4.120 -0.003 0.000 0.295 93 V C -0.388 175.798 176.094 0.153 0.000 1.035 93 V CA -0.622 61.791 62.300 0.189 0.000 0.896 93 V CB 1.807 33.768 31.823 0.230 0.000 0.986 93 V HN 0.837 nan 8.190 nan 0.000 0.447 94 T N 6.052 120.695 114.554 0.148 0.000 2.906 94 T HA 0.550 4.898 4.350 -0.003 0.000 0.302 94 T C -0.213 174.545 174.700 0.097 0.000 1.002 94 T CA -0.344 61.826 62.100 0.117 0.000 0.988 94 T CB 0.701 69.644 68.868 0.125 0.000 0.972 94 T HN 0.331 nan 8.240 nan 0.000 0.447 95 L N 1.627 122.886 121.223 0.060 0.000 2.479 95 L HA 0.673 5.011 4.340 -0.003 0.000 0.249 95 L C 1.455 178.353 176.870 0.046 0.000 1.178 95 L CA -0.625 54.242 54.840 0.045 0.000 0.811 95 L CB 0.300 42.365 42.059 0.010 0.000 1.187 95 L HN 0.712 nan 8.230 nan 0.000 0.480 96 G N -0.557 108.269 108.800 0.044 0.000 2.773 96 G HA2 0.164 4.122 3.960 -0.003 0.000 0.186 96 G HA3 0.164 4.122 3.960 -0.003 0.000 0.186 96 G C -0.327 174.583 174.900 0.016 0.000 1.411 96 G CA -0.775 44.345 45.100 0.034 0.000 1.054 96 G HN 0.717 nan 8.290 nan 0.000 0.579 97 N N 0.411 119.114 118.700 0.005 0.000 2.452 97 N HA 0.286 5.025 4.740 -0.003 0.000 0.266 97 N C -0.906 174.593 175.510 -0.018 0.000 1.209 97 N CA 0.498 53.543 53.050 -0.008 0.000 0.929 97 N CB 0.526 39.004 38.487 -0.016 0.000 1.063 97 N HN 0.198 nan 8.380 nan 0.000 0.472 98 T N 0.781 115.323 114.554 -0.020 0.000 2.916 98 T HA 0.435 4.783 4.350 -0.003 0.000 0.298 98 T C 0.641 175.321 174.700 -0.033 0.000 1.031 98 T CA -0.641 61.443 62.100 -0.028 0.000 0.993 98 T CB 2.010 70.861 68.868 -0.029 0.000 1.045 98 T HN 0.537 nan 8.240 nan 0.000 0.454 99 A N 2.884 125.679 122.820 -0.041 0.000 1.919 99 A HA 0.580 4.898 4.320 -0.003 0.000 0.211 99 A C 0.905 178.473 177.584 -0.027 0.000 1.310 99 A CA 0.478 52.495 52.037 -0.033 0.000 0.651 99 A CB 0.169 19.141 19.000 -0.046 0.000 0.996 99 A HN 0.654 nan 8.150 nan 0.000 0.479 100 R N -1.440 119.053 120.500 -0.013 0.000 2.572 100 R HA 0.550 4.888 4.340 -0.003 0.000 0.273 100 R C -1.665 174.659 176.300 0.040 0.000 1.168 100 R CA 0.322 56.409 56.100 -0.022 0.000 1.021 100 R CB 1.339 31.623 30.300 -0.026 0.000 1.249 100 R HN 0.707 nan 8.270 nan 0.000 0.423 101 A N 2.137 124.941 122.820 -0.027 0.000 2.594 101 A HA 0.805 5.123 4.320 -0.003 0.000 0.291 101 A C -1.234 176.252 177.584 -0.164 0.000 1.105 101 A CA -0.663 51.354 52.037 -0.033 0.000 0.694 101 A CB 2.294 21.360 19.000 0.109 0.000 1.291 101 A HN 0.562 nan 8.150 nan 0.000 0.410 102 S N -0.920 114.650 115.700 -0.217 0.000 2.648 102 S HA 0.736 5.204 4.470 -0.003 0.000 0.305 102 S C -0.753 173.761 174.600 -0.144 0.000 1.094 102 S CA -0.500 57.587 58.200 -0.187 0.000 0.983 102 S CB 1.770 64.835 63.200 -0.225 0.000 1.101 102 S HN 0.761 nan 8.310 nan 0.000 0.514 103 V N 1.429 121.281 119.914 -0.104 0.000 2.513 103 V HA 0.829 4.947 4.120 -0.003 0.000 0.299 103 V C -0.065 175.975 176.094 -0.091 0.000 1.035 103 V CA -0.513 61.714 62.300 -0.122 0.000 0.889 103 V CB 1.335 33.093 31.823 -0.108 0.000 0.988 103 V HN 0.990 nan 8.190 nan 0.000 0.440 104 A N 3.612 126.355 122.820 -0.129 0.000 2.374 104 A HA 1.029 5.347 4.320 -0.003 0.000 0.317 104 A C -0.455 177.073 177.584 -0.093 0.000 1.094 104 A CA -0.257 51.696 52.037 -0.139 0.000 0.765 104 A CB 1.868 20.727 19.000 -0.234 0.000 1.268 104 A HN 1.626 nan 8.150 nan 0.000 0.438 105 A N 1.398 124.185 122.820 -0.055 0.000 2.540 105 A HA 0.692 5.010 4.320 -0.003 0.000 0.297 105 A C -0.359 177.249 177.584 0.039 0.000 1.056 105 A CA -0.342 51.714 52.037 0.031 0.000 0.700 105 A CB 0.643 19.731 19.000 0.147 0.000 1.280 105 A HN 1.244 nan 8.150 nan 0.000 0.398 106 E N 0.540 120.754 120.200 0.023 0.000 2.637 106 E HA -0.239 4.109 4.350 -0.003 0.000 0.265 106 E C 0.998 177.570 176.600 -0.047 0.000 1.073 106 E CA 2.284 58.691 56.400 0.012 0.000 0.778 106 E CB -1.853 27.903 29.700 0.094 0.000 1.362 106 E HN 2.569 nan 8.360 nan 0.000 0.413 107 G N -1.921 106.827 108.800 -0.086 0.000 2.159 107 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.256 107 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.256 107 G C 0.403 175.184 174.900 -0.199 0.000 0.977 107 G CA 0.978 45.994 45.100 -0.139 0.000 0.652 107 G HN 1.208 nan 8.290 nan 0.000 0.531 108 V N -3.831 115.972 119.914 -0.186 0.000 3.159 108 V HA 0.876 4.994 4.120 -0.003 0.000 0.308 108 V C 0.283 176.261 176.094 -0.195 0.000 1.190 108 V CA -2.214 59.946 62.300 -0.234 0.000 1.037 108 V CB 1.351 33.082 31.823 -0.152 0.000 1.060 108 V HN 0.373 nan 8.190 nan 0.000 0.437 109 F N 1.865 121.740 119.950 -0.126 0.000 2.563 109 F HA 0.439 4.964 4.527 -0.003 0.000 0.363 109 F C 1.527 177.235 175.800 -0.154 0.000 1.123 109 F CA 0.308 58.214 58.000 -0.156 0.000 1.307 109 F CB 0.696 39.598 39.000 -0.163 0.000 1.115 109 F HN 0.612 nan 8.300 nan 0.000 0.592 110 Q N 1.177 120.947 119.800 -0.050 0.000 2.534 110 Q HA 0.265 4.603 4.340 -0.003 0.000 0.252 110 Q C -0.573 175.225 176.000 -0.337 0.000 0.850 110 Q CA 0.597 56.193 55.803 -0.346 0.000 0.974 110 Q CB 0.950 29.106 28.738 -0.969 0.000 1.205 110 Q HN 0.352 nan 8.270 nan 0.000 0.593 111 V N 2.480 122.237 119.914 -0.261 0.000 2.638 111 V HA 0.392 4.510 4.120 -0.003 0.000 0.306 111 V C -0.602 175.405 176.094 -0.146 0.000 1.052 111 V CA -0.709 61.505 62.300 -0.143 0.000 0.885 111 V CB 2.492 34.264 31.823 -0.084 0.000 0.999 111 V HN 0.092 nan 8.190 nan 0.000 0.424 112 I N 3.810 124.301 120.570 -0.133 0.000 2.336 112 I HA 0.418 4.586 4.170 -0.003 0.000 0.292 112 I C 0.613 176.632 176.117 -0.163 0.000 0.991 112 I CA -0.233 60.928 61.300 -0.232 0.000 1.227 112 I CB 0.549 38.395 38.000 -0.257 0.000 1.366 112 I HN 0.914 nan 8.210 nan 0.000 0.466 116 G N 1.356 110.143 108.800 -0.021 0.000 2.767 116 G HA2 0.164 4.122 3.960 -0.003 0.000 0.686 116 G HA3 0.164 4.122 3.960 -0.003 0.000 0.686 116 G C -0.929 173.969 174.900 -0.003 0.000 1.213 116 G CA -0.414 44.690 45.100 0.007 0.000 0.803 116 G HN 1.072 nan 8.290 nan 0.000 0.603 117 D N 0.602 121.006 120.400 0.006 0.000 2.488 117 D HA 0.436 5.074 4.640 -0.003 0.000 0.238 117 D C 1.574 177.884 176.300 0.017 0.000 1.138 117 D CA 1.915 55.919 54.000 0.007 0.000 0.873 117 D CB 0.664 41.469 40.800 0.009 0.000 1.183 117 D HN 1.917 nan 8.370 nan 0.000 0.458 118 G N 1.168 109.979 108.800 0.019 0.000 2.168 118 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.257 118 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.257 118 G C 0.567 175.491 174.900 0.040 0.000 0.997 118 G CA 0.320 45.439 45.100 0.032 0.000 0.708 118 G HN 0.893 nan 8.290 nan 0.000 0.520 119 A N -0.442 122.387 122.820 0.015 0.000 2.561 119 A HA 0.505 4.824 4.320 -0.003 0.000 0.234 119 A C 0.560 178.168 177.584 0.040 0.000 1.055 119 A CA 1.035 53.077 52.037 0.007 0.000 0.756 119 A CB 0.225 19.142 19.000 -0.139 0.000 0.986 119 A HN 0.657 nan 8.150 nan 0.000 0.505 120 E N 0.643 120.914 120.200 0.119 0.000 2.343 120 E HA 0.626 4.974 4.350 -0.003 0.000 0.270 120 E C -1.391 175.348 176.600 0.232 0.000 0.895 120 E CA -0.831 55.657 56.400 0.146 0.000 0.767 120 E CB 2.251 32.032 29.700 0.135 0.000 1.248 120 E HN 0.663 nan 8.360 nan 0.000 0.440 121 D N -0.176 120.353 120.400 0.215 0.000 2.710 121 D HA 0.355 4.993 4.640 -0.003 0.000 0.276 121 D C -1.596 174.838 176.300 0.223 0.000 1.267 121 D CA -0.254 53.899 54.000 0.255 0.000 0.772 121 D CB 2.437 43.437 40.800 0.333 0.000 1.299 121 D HN 0.320 nan 8.370 nan 0.000 0.421 122 T N 1.008 115.690 114.554 0.213 0.000 2.912 122 T HA 0.737 5.085 4.350 -0.003 0.000 0.299 122 T C -0.889 173.954 174.700 0.238 0.000 1.052 122 T CA -0.571 61.621 62.100 0.155 0.000 0.996 122 T CB 0.879 69.788 68.868 0.068 0.000 1.070 122 T HN 0.304 nan 8.240 nan 0.000 0.465 123 F N -0.259 119.728 119.950 0.062 0.000 2.645 123 F HA 0.740 5.266 4.527 -0.002 0.000 0.310 123 F C -1.002 174.817 175.800 0.033 0.000 1.102 123 F CA -1.299 56.726 58.000 0.041 0.000 0.952 123 F CB 1.402 40.430 39.000 0.047 0.000 1.326 123 F HN 0.355 nan 8.300 nan 0.000 0.456 124 Q N 2.577 122.454 119.800 0.129 0.000 2.235 124 Q HA 0.745 5.083 4.340 -0.003 0.000 0.256 124 Q C -1.342 174.712 176.000 0.090 0.000 0.951 124 Q CA -1.064 54.751 55.803 0.020 0.000 0.890 124 Q CB 3.096 31.841 28.738 0.012 0.000 1.279 124 Q HN 0.814 nan 8.270 nan 0.000 0.444 125 I N 2.316 122.912 120.570 0.043 0.000 2.680 125 I HA 0.394 4.562 4.170 -0.003 0.000 0.291 125 I C -2.772 173.389 176.117 0.072 0.000 1.244 125 I CA -2.456 58.858 61.300 0.023 0.000 1.042 125 I CB 2.849 40.966 38.000 0.197 0.000 1.277 125 I HN 0.473 nan 8.210 nan 0.000 0.423 126 P HA 0.224 nan 4.420 nan 0.000 0.284 126 P C -1.184 176.217 177.300 0.169 0.000 1.253 126 P CA -0.277 62.902 63.100 0.132 0.000 0.800 126 P CB 1.860 33.637 31.700 0.129 0.000 0.961 127 V N 3.623 123.652 119.914 0.192 0.000 2.357 127 V HA 0.243 4.361 4.120 -0.003 0.000 0.284 127 V C 1.415 177.578 176.094 0.114 0.000 1.018 127 V CA 0.055 62.431 62.300 0.128 0.000 0.841 127 V CB 0.956 32.827 31.823 0.080 0.000 0.991 127 V HN 0.755 nan 8.190 nan 0.000 0.437 128 T N -0.990 113.612 114.554 0.080 0.000 2.955 128 T HA 0.049 4.397 4.350 -0.003 0.000 0.251 128 T C 0.754 175.476 174.700 0.037 0.000 1.002 128 T CA 0.526 62.664 62.100 0.064 0.000 0.970 128 T CB 0.084 68.990 68.868 0.064 0.000 1.091 128 T HN 0.640 nan 8.240 nan 0.000 0.495 129 D N 1.017 121.429 120.400 0.020 0.000 2.368 129 D HA 0.364 5.002 4.640 -0.003 0.000 0.218 129 D C 1.537 177.832 176.300 -0.008 0.000 1.112 129 D CA 0.133 54.133 54.000 0.001 0.000 0.834 129 D CB -0.430 40.361 40.800 -0.015 0.000 0.953 129 D HN 0.492 nan 8.370 nan 0.000 0.505 130 G N -0.062 108.738 108.800 0.001 0.000 2.153 130 G HA2 -0.319 3.639 3.960 -0.003 0.000 0.252 130 G HA3 -0.319 3.639 3.960 -0.003 0.000 0.252 130 G C -0.031 174.840 174.900 -0.048 0.000 0.994 130 G CA 0.414 45.511 45.100 -0.005 0.000 0.698 130 G HN 0.685 nan 8.290 nan 0.000 0.521 131 Q N -1.116 118.637 119.800 -0.079 0.000 2.352 131 Q HA 0.599 4.937 4.340 -0.003 0.000 0.270 131 Q C -1.668 174.248 176.000 -0.140 0.000 1.006 131 Q CA -1.030 54.695 55.803 -0.130 0.000 0.880 131 Q CB 1.624 30.273 28.738 -0.149 0.000 1.392 131 Q HN 0.541 nan 8.270 nan 0.000 0.401 132 L N 3.214 124.330 121.223 -0.179 0.000 2.295 132 L HA 0.577 4.915 4.340 -0.003 0.000 0.285 132 L C -1.668 175.126 176.870 -0.125 0.000 1.035 132 L CA 0.140 54.902 54.840 -0.130 0.000 0.806 132 L CB 1.337 43.307 42.059 -0.148 0.000 1.214 132 L HN 0.641 nan 8.230 nan 0.000 0.426 133 N N 5.858 124.521 118.700 -0.061 0.000 2.483 133 N HA 0.619 5.357 4.740 -0.003 0.000 0.267 133 N C -1.315 174.215 175.510 0.033 0.000 0.998 133 N CA -0.433 52.589 53.050 -0.046 0.000 0.918 133 N CB 1.819 40.264 38.487 -0.071 0.000 1.215 133 N HN 0.622 nan 8.380 nan 0.000 0.500 134 L N 2.854 124.142 121.223 0.108 0.000 2.354 134 L HA 0.771 5.109 4.340 -0.003 0.000 0.264 134 L C -1.607 175.318 176.870 0.092 0.000 1.008 134 L CA -0.935 53.976 54.840 0.119 0.000 0.819 134 L CB 1.748 43.931 42.059 0.208 0.000 1.339 134 L HN 0.620 nan 8.230 nan 0.000 0.420 135 L N 1.735 122.863 121.223 -0.158 0.000 2.568 135 L HA 0.725 5.063 4.340 -0.003 0.000 0.257 135 L C -1.749 174.658 176.870 -0.772 0.000 1.024 135 L CA -0.912 53.504 54.840 -0.708 0.000 0.854 135 L CB 1.933 43.672 42.059 -0.534 0.000 1.460 135 L HN 0.307 nan 8.230 nan 0.000 0.409 136 V N 0.679 119.827 119.914 -1.276 0.000 2.472 136 V HA 0.751 4.869 4.120 -0.003 0.000 0.290 136 V C 0.199 175.941 176.094 -0.587 0.000 1.037 136 V CA 0.096 62.031 62.300 -0.608 0.000 0.908 136 V CB 1.380 33.020 31.823 -0.304 0.000 0.985 136 V HN 0.955 nan 8.190 nan 0.000 0.454 137 T N 2.145 116.358 114.554 -0.568 0.000 2.696 137 T HA 0.348 4.696 4.350 -0.003 0.000 0.291 137 T C -0.517 173.382 174.700 -1.335 0.000 1.095 137 T CA -0.604 61.000 62.100 -0.827 0.000 1.026 137 T CB 1.602 70.267 68.868 -0.338 0.000 1.390 137 T HN 0.811 nan 8.240 nan 0.000 0.513 138 E N 0.206 119.627 120.200 -1.299 0.000 2.868 138 E HA 0.160 4.508 4.350 -0.003 0.000 0.246 138 E C 0.552 176.940 176.600 -0.354 0.000 0.962 138 E CA 0.712 56.587 56.400 -0.874 0.000 0.955 138 E CB -0.113 29.491 29.700 -0.160 0.000 0.903 138 E HN 0.675 nan 8.360 nan 0.000 0.524 139 G N 4.527 113.202 108.800 -0.207 0.000 2.446 139 G HA2 0.026 3.984 3.960 -0.003 0.000 0.200 139 G HA3 0.026 3.984 3.960 -0.003 0.000 0.200 139 G C -0.326 174.588 174.900 0.024 0.000 1.707 139 G CA -0.302 44.741 45.100 -0.095 0.000 0.697 139 G HN 0.438 nan 8.290 nan 0.000 0.675 140 K N 1.550 122.026 120.400 0.127 0.000 2.264 140 K HA 0.623 4.941 4.320 -0.003 0.000 0.277 140 K C -0.037 176.659 176.600 0.160 0.000 1.067 140 K CA -0.517 55.830 56.287 0.100 0.000 0.900 140 K CB 1.087 33.612 32.500 0.042 0.000 1.124 140 K HN 0.311 nan 8.250 nan 0.000 0.469 141 A N 2.926 125.832 122.820 0.143 0.000 2.540 141 A HA 0.384 4.702 4.320 -0.003 0.000 0.239 141 A C 1.178 178.792 177.584 0.049 0.000 1.061 141 A CA 0.919 53.051 52.037 0.159 0.000 0.758 141 A CB -0.310 18.781 19.000 0.153 0.000 0.991 141 A HN 1.128 nan 8.150 nan 0.000 0.502 142 G N 1.375 110.167 108.800 -0.012 0.000 2.194 142 G HA2 -0.153 3.805 3.960 -0.003 0.000 0.236 142 G HA3 -0.153 3.805 3.960 -0.003 0.000 0.236 142 G C 0.526 175.309 174.900 -0.195 0.000 0.987 142 G CA 0.951 46.007 45.100 -0.072 0.000 0.635 142 G HN 2.024 nan 8.290 nan 0.000 0.520 143 T N -1.282 113.063 114.554 -0.347 0.000 2.936 143 T HA 0.813 5.161 4.350 -0.003 0.000 0.282 143 T C 0.417 174.637 174.700 -0.801 0.000 1.003 143 T CA 0.359 62.206 62.100 -0.421 0.000 1.005 143 T CB 2.079 70.783 68.868 -0.273 0.000 1.097 143 T HN 1.690 nan 8.240 nan 0.000 0.532 144 A N 1.186 123.689 122.820 -0.528 0.000 2.409 144 A HA 0.567 4.885 4.320 -0.003 0.000 0.267 144 A C -0.633 176.672 177.584 -0.464 0.000 1.127 144 A CA -0.620 51.129 52.037 -0.481 0.000 0.795 144 A CB -0.707 18.167 19.000 -0.210 0.000 1.061 144 A HN 0.645 nan 8.150 nan 0.000 0.502 145 F N 2.429 122.347 119.950 -0.053 0.000 2.303 145 F HA 0.407 4.932 4.527 -0.004 0.000 0.368 145 F C 1.080 176.939 175.800 0.099 0.000 1.105 145 F CA -0.426 57.551 58.000 -0.038 0.000 1.153 145 F CB 1.053 39.984 39.000 -0.114 0.000 1.362 145 F HN 0.571 nan 8.300 nan 0.000 0.511 146 T N 0.890 115.566 114.554 0.203 0.000 2.912 146 T HA 0.802 5.150 4.350 -0.003 0.000 0.288 146 T C -1.193 173.597 174.700 0.150 0.000 1.030 146 T CA -0.895 61.304 62.100 0.165 0.000 1.020 146 T CB 2.174 71.081 68.868 0.064 0.000 1.056 146 T HN 0.344 nan 8.240 nan 0.000 0.480 147 L N 1.517 122.813 121.223 0.121 0.000 2.406 147 L HA 0.657 4.995 4.340 -0.003 0.000 0.272 147 L C 0.581 177.487 176.870 0.060 0.000 0.980 147 L CA 0.093 54.959 54.840 0.044 0.000 0.831 147 L CB 2.127 44.154 42.059 -0.054 0.000 1.253 147 L HN 0.834 nan 8.230 nan 0.000 0.406 148 S N 2.594 118.370 115.700 0.127 0.000 2.468 148 S HA 0.711 5.179 4.470 -0.003 0.000 0.226 148 S C 0.268 175.056 174.600 0.313 0.000 1.051 148 S CA 0.530 58.839 58.200 0.182 0.000 0.943 148 S CB 0.302 63.557 63.200 0.092 0.000 0.810 148 S HN 0.842 nan 8.310 nan 0.000 0.509 149 A N 0.317 123.345 122.820 0.348 0.000 2.601 149 A HA 0.762 5.080 4.320 -0.003 0.000 0.291 149 A C -2.051 175.799 177.584 0.442 0.000 1.075 149 A CA -0.609 51.677 52.037 0.414 0.000 0.671 149 A CB 0.843 19.952 19.000 0.181 0.000 1.277 149 A HN 0.209 nan 8.150 nan 0.000 0.417 150 L N 0.456 121.972 121.223 0.489 0.000 2.455 150 L HA 0.565 4.903 4.340 -0.003 0.000 0.264 150 L C -0.718 176.349 176.870 0.328 0.000 0.968 150 L CA -0.555 54.540 54.840 0.425 0.000 0.827 150 L CB 2.606 45.000 42.059 0.559 0.000 1.317 150 L HN 0.749 nan 8.230 nan 0.000 0.407 151 K N 4.226 124.757 120.400 0.218 0.000 2.502 151 K HA 0.614 4.932 4.320 -0.003 0.000 0.254 151 K C -1.288 175.382 176.600 0.117 0.000 0.947 151 K CA -0.421 55.936 56.287 0.117 0.000 0.834 151 K CB 2.247 34.792 32.500 0.075 0.000 1.112 151 K HN 0.430 nan 8.250 nan 0.000 0.427 152 I N 3.115 123.779 120.570 0.156 0.000 2.382 152 I HA 0.311 4.479 4.170 -0.003 0.000 0.286 152 I C -0.404 175.873 176.117 0.266 0.000 1.002 152 I CA -0.626 60.782 61.300 0.181 0.000 1.135 152 I CB 1.475 39.574 38.000 0.165 0.000 1.288 152 I HN 0.314 nan 8.210 nan 0.000 0.448 153 K N 6.371 126.905 120.400 0.222 0.000 2.345 153 K HA 0.394 4.712 4.320 -0.003 0.000 0.255 153 K C -0.755 175.920 176.600 0.126 0.000 0.934 153 K CA -0.876 55.522 56.287 0.184 0.000 0.801 153 K CB 1.911 34.449 32.500 0.063 0.000 1.137 153 K HN 0.427 nan 8.250 nan 0.000 0.424 154 K N 4.650 125.052 120.400 0.003 0.000 2.339 154 K HA 0.136 4.454 4.320 -0.003 0.000 0.286 154 K C 0.418 176.862 176.600 -0.260 0.000 1.050 154 K CA -0.042 55.975 56.287 -0.450 0.000 0.956 154 K CB 0.592 32.828 32.500 -0.440 0.000 0.990 154 K HN 0.618 nan 8.250 nan 0.000 0.475 155 L N 1.766 122.819 121.223 -0.284 0.000 2.425 155 L HA 0.141 4.479 4.340 -0.003 0.000 0.215 155 L C 0.725 177.513 176.870 -0.137 0.000 1.065 155 L CA -0.020 54.728 54.840 -0.153 0.000 0.842 155 L CB 0.597 42.593 42.059 -0.106 0.000 1.033 155 L HN 0.579 nan 8.230 nan 0.000 0.474 156 S N -1.705 113.888 115.700 -0.177 0.000 2.547 156 S HA 0.220 4.688 4.470 -0.003 0.000 0.270 156 S C -0.626 173.900 174.600 -0.123 0.000 1.150 156 S CA -0.669 57.460 58.200 -0.117 0.000 0.850 156 S CB 1.443 64.599 63.200 -0.074 0.000 1.118 156 S HN 0.052 nan 8.310 nan 0.000 0.461 157 D N 1.150 121.506 120.400 -0.073 0.000 2.347 157 D HA 0.070 4.708 4.640 -0.003 0.000 0.213 157 D C -0.036 176.253 176.300 -0.019 0.000 0.985 157 D CA 0.699 54.672 54.000 -0.044 0.000 0.879 157 D CB 0.214 41.001 40.800 -0.023 0.000 0.919 157 D HN 0.405 nan 8.370 nan 0.000 0.526 158 Q N 1.554 121.341 119.800 -0.022 0.000 2.337 158 Q HA 0.161 4.499 4.340 -0.003 0.000 0.255 158 Q C -2.091 173.914 176.000 0.009 0.000 0.997 158 Q CA -1.757 54.046 55.803 -0.001 0.000 0.925 158 Q CB 1.326 30.063 28.738 -0.003 0.000 1.212 158 Q HN 0.145 nan 8.270 nan 0.000 0.436 159 P HA 0.019 nan 4.420 nan 0.000 0.226 159 P C -0.489 176.850 177.300 0.065 0.000 1.783 159 P CA 0.062 63.197 63.100 0.058 0.000 0.980 159 P CB -0.171 31.575 31.700 0.076 0.000 1.967 160 V N -1.294 118.650 119.914 0.050 0.000 2.760 160 V HA 0.604 4.722 4.120 -0.003 0.000 0.309 160 V C 0.243 176.368 176.094 0.052 0.000 1.077 160 V CA -0.900 61.437 62.300 0.061 0.000 0.910 160 V CB 1.371 33.223 31.823 0.048 0.000 1.008 160 V HN 0.265 nan 8.190 nan 0.000 0.424 161 T N 1.881 116.480 114.554 0.074 0.000 2.903 161 T HA 0.263 4.611 4.350 -0.003 0.000 0.314 161 T C 0.267 175.000 174.700 0.054 0.000 1.078 161 T CA -0.240 61.897 62.100 0.061 0.000 1.114 161 T CB 0.195 69.127 68.868 0.107 0.000 0.987 161 T HN 0.816 nan 8.240 nan 0.000 0.548 162 N N 0.768 119.489 118.700 0.035 0.000 2.408 162 N HA 0.206 4.944 4.740 -0.003 0.000 0.260 162 N C 0.255 175.791 175.510 0.044 0.000 1.242 162 N CA -0.634 52.428 53.050 0.020 0.000 0.959 162 N CB 0.577 39.064 38.487 0.001 0.000 1.201 162 N HN 0.614 nan 8.380 nan 0.000 0.511 163 R N 0.036 120.547 120.500 0.018 0.000 2.538 163 R HA 0.056 4.394 4.340 -0.003 0.000 0.282 163 R C -0.625 175.766 176.300 0.151 0.000 1.009 163 R CA 0.713 56.850 56.100 0.061 0.000 1.063 163 R CB 0.055 30.299 30.300 -0.094 0.000 0.945 163 R HN 0.468 nan 8.270 nan 0.000 0.414 164 T N 4.852 119.531 114.554 0.208 0.000 2.900 164 T HA 0.395 4.743 4.350 -0.003 0.000 0.303 164 T C -0.735 173.991 174.700 0.043 0.000 1.142 164 T CA -0.712 61.418 62.100 0.049 0.000 1.007 164 T CB 1.402 70.063 68.868 -0.345 0.000 1.156 164 T HN 0.314 nan 8.240 nan 0.000 0.490 165 I N 2.965 123.505 120.570 -0.050 0.000 2.328 165 I HA 0.301 4.469 4.170 -0.003 0.000 0.287 165 I C -0.888 175.193 176.117 -0.061 0.000 1.012 165 I CA -0.775 60.536 61.300 0.020 0.000 1.195 165 I CB 0.323 38.313 38.000 -0.018 0.000 1.350 165 I HN 0.661 nan 8.210 nan 0.000 0.464 166 Y N 5.319 125.772 120.300 0.255 0.000 2.350 166 Y HA 0.359 4.907 4.550 -0.003 0.000 0.340 166 Y C 0.445 176.532 175.900 0.311 0.000 1.006 166 Y CA -0.542 57.724 58.100 0.277 0.000 1.166 166 Y CB 1.336 39.978 38.460 0.303 0.000 1.168 166 Y HN 0.220 nan 8.280 nan 0.000 0.502 167 V N 3.445 123.536 119.914 0.296 0.000 2.427 167 V HA 0.717 4.835 4.120 -0.003 0.000 0.286 167 V C 0.433 176.640 176.094 0.190 0.000 1.034 167 V CA -0.771 61.601 62.300 0.121 0.000 0.893 167 V CB 1.339 33.109 31.823 -0.089 0.000 0.982 167 V HN 0.923 nan 8.190 nan 0.000 0.452 168 G N 1.933 110.741 108.800 0.013 0.000 2.452 168 G HA2 0.833 4.791 3.960 -0.003 0.000 0.324 168 G HA3 0.833 4.791 3.960 -0.003 0.000 0.324 168 G C -0.209 174.512 174.900 -0.299 0.000 1.214 168 G CA -0.076 44.938 45.100 -0.145 0.000 0.947 168 G HN 1.241 nan 8.290 nan 0.000 0.478 169 G N 0.945 109.642 108.800 -0.173 0.000 2.325 169 G HA2 0.528 4.486 3.960 -0.003 0.000 0.295 169 G HA3 0.528 4.486 3.960 -0.003 0.000 0.295 169 G C -1.180 173.702 174.900 -0.029 0.000 1.274 169 G CA 0.231 45.243 45.100 -0.147 0.000 0.857 169 G HN 0.873 nan 8.290 nan 0.000 0.499 170 D N -1.491 118.881 120.400 -0.046 0.000 2.602 170 D HA 0.533 5.171 4.640 -0.003 0.000 0.228 170 D C 1.613 177.915 176.300 0.004 0.000 1.202 170 D CA 0.492 54.485 54.000 -0.012 0.000 1.084 170 D CB -0.089 40.694 40.800 -0.028 0.000 1.204 170 D HN 0.256 nan 8.370 nan 0.000 0.629 171 S N -1.272 114.462 115.700 0.058 0.000 2.419 171 S HA -0.119 4.349 4.470 -0.003 0.000 0.233 171 S C 1.763 176.508 174.600 0.241 0.000 1.016 171 S CA 1.664 59.955 58.200 0.152 0.000 0.974 171 S CB -0.822 62.501 63.200 0.204 0.000 0.786 171 S HN 0.736 nan 8.310 nan 0.000 0.492 172 T N -1.561 113.088 114.554 0.158 0.000 3.129 172 T HA 0.222 4.570 4.350 -0.003 0.000 0.251 172 T C 1.248 175.999 174.700 0.086 0.000 1.117 172 T CA 0.241 62.432 62.100 0.153 0.000 1.034 172 T CB 0.098 69.040 68.868 0.124 0.000 0.968 172 T HN 0.213 nan 8.240 nan 0.000 0.526 173 V N 1.019 120.911 119.914 -0.037 0.000 3.219 173 V HA 0.189 4.307 4.120 -0.003 0.000 0.240 173 V C 2.076 178.048 176.094 -0.203 0.000 1.222 173 V CA -0.150 61.974 62.300 -0.294 0.000 1.181 173 V CB -0.192 31.389 31.823 -0.403 0.000 0.941 173 V HN 0.861 nan 8.190 nan 0.000 0.471 174 C N 1.611 120.854 119.300 -0.095 0.000 2.767 174 C HA 0.267 4.726 4.460 -0.003 0.000 0.353 174 C C 0.515 175.435 174.990 -0.115 0.000 1.376 174 C CA -0.783 58.158 59.018 -0.128 0.000 2.284 174 C CB -0.719 26.903 27.740 -0.197 0.000 2.535 174 C HN 0.506 nan 8.230 nan 0.000 0.745 175 N N 0.623 119.220 118.700 -0.172 0.000 2.518 175 N HA 0.474 5.212 4.740 -0.003 0.000 0.283 175 N C -1.163 174.165 175.510 -0.303 0.000 1.119 175 N CA 0.072 53.022 53.050 -0.167 0.000 0.983 175 N CB 0.681 39.060 38.487 -0.179 0.000 1.139 175 N HN 0.770 nan 8.380 nan 0.000 0.465 176 Y N 0.803 121.009 120.300 -0.157 0.000 2.485 176 Y HA 0.410 4.958 4.550 -0.003 0.000 0.345 176 Y C -0.502 175.290 175.900 -0.181 0.000 0.998 176 Y CA -0.680 57.397 58.100 -0.039 0.000 1.059 176 Y CB 1.158 39.599 38.460 -0.032 0.000 1.234 176 Y HN 0.378 nan 8.280 nan 0.000 0.461 177 Y N 1.436 121.807 120.300 0.119 0.000 2.468 177 Y HA 0.547 5.095 4.550 -0.003 0.000 0.342 177 Y C -2.180 173.768 175.900 0.080 0.000 1.021 177 Y CA -2.945 55.203 58.100 0.080 0.000 1.079 177 Y CB 0.878 39.363 38.460 0.042 0.000 1.226 177 Y HN 0.390 nan 8.280 nan 0.000 0.460 178 P HA 0.149 nan 4.420 nan 0.000 0.271 178 P C 0.679 177.974 177.300 -0.008 0.000 1.216 178 P CA -0.075 63.116 63.100 0.152 0.000 0.776 178 P CB 0.783 32.552 31.700 0.115 0.000 0.881 179 L N 1.839 122.980 121.223 -0.137 0.000 2.089 179 L HA -0.230 4.108 4.340 -0.003 0.000 0.213 179 L C 1.026 177.867 176.870 -0.048 0.000 1.079 179 L CA 1.853 56.571 54.840 -0.203 0.000 0.758 179 L CB -0.556 41.393 42.059 -0.183 0.000 0.891 179 L HN 0.522 nan 8.230 nan 0.000 0.433 180 N N -2.150 116.554 118.700 0.007 0.000 2.234 180 N HA 0.020 4.758 4.740 -0.003 0.000 0.227 180 N C 0.950 176.480 175.510 0.034 0.000 1.151 180 N CA 0.030 53.105 53.050 0.040 0.000 0.865 180 N CB 0.777 39.297 38.487 0.055 0.000 1.066 180 N HN 0.012 nan 8.380 nan 0.000 0.515 181 S N -0.198 115.518 115.700 0.026 0.000 2.661 181 S HA 0.022 4.490 4.470 -0.003 0.000 0.275 181 S C 0.175 174.790 174.600 0.024 0.000 1.075 181 S CA -0.466 57.751 58.200 0.029 0.000 1.251 181 S CB -0.005 63.219 63.200 0.040 0.000 1.167 181 S HN 0.258 nan 8.310 nan 0.000 0.648 182 S N 1.762 117.476 115.700 0.024 0.000 2.546 182 S HA 0.196 4.664 4.470 -0.003 0.000 0.290 182 S C 0.828 175.418 174.600 -0.016 0.000 1.290 182 S CA -0.215 58.000 58.200 0.026 0.000 1.069 182 S CB 0.998 64.235 63.200 0.061 0.000 0.846 182 S HN 0.499 nan 8.310 nan 0.000 0.495 183 K N 1.865 122.251 120.400 -0.024 0.000 2.148 183 K HA -0.096 4.222 4.320 -0.003 0.000 0.204 183 K C 1.008 177.544 176.600 -0.107 0.000 1.050 183 K CA 0.992 57.252 56.287 -0.046 0.000 0.942 183 K CB 0.039 32.521 32.500 -0.030 0.000 0.724 183 K HN 0.839 nan 8.250 nan 0.000 0.446 184 Q N -0.697 118.985 119.800 -0.197 0.000 2.248 184 Q HA 0.571 4.909 4.340 -0.003 0.000 0.263 184 Q C -1.760 173.958 176.000 -0.470 0.000 1.007 184 Q CA -0.724 54.832 55.803 -0.413 0.000 0.877 184 Q CB 1.999 30.320 28.738 -0.694 0.000 1.315 184 Q HN 0.258 nan 8.270 nan 0.000 0.454 185 A N 0.808 123.345 122.820 -0.472 0.000 2.599 185 A HA 0.676 4.995 4.320 -0.003 0.000 0.294 185 A C -1.027 176.570 177.584 0.022 0.000 1.055 185 A CA -0.153 51.815 52.037 -0.115 0.000 0.683 185 A CB 1.176 20.155 19.000 -0.034 0.000 1.278 185 A HN 0.757 nan 8.150 nan 0.000 0.412 186 G N 0.063 108.989 108.800 0.209 0.000 2.412 186 G HA2 0.478 4.436 3.960 -0.003 0.000 0.318 186 G HA3 0.478 4.436 3.960 -0.003 0.000 0.318 186 G C 0.810 175.761 174.900 0.084 0.000 1.146 186 G CA 0.002 45.182 45.100 0.132 0.000 0.882 186 G HN 1.405 nan 8.290 nan 0.000 0.501 187 W N 1.282 122.586 121.300 0.006 0.000 2.468 187 W HA 0.015 4.674 4.660 -0.003 0.000 0.262 187 W C 1.196 177.718 176.519 0.006 0.000 1.241 187 W CA 0.514 57.850 57.345 -0.015 0.000 1.232 187 W CB -0.596 28.836 29.460 -0.046 0.000 1.124 187 W HN 0.583 nan 8.180 nan 0.000 0.597 188 G N 1.169 109.723 108.800 -0.410 0.000 2.484 188 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.218 188 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.218 188 G C 0.981 175.830 174.900 -0.085 0.000 1.130 188 G CA 0.256 45.120 45.100 -0.394 0.000 0.784 188 G HN 0.435 nan 8.290 nan 0.000 0.543 192 P HA -0.176 nan 4.420 nan 0.000 0.220 192 P C 0.552 177.881 177.300 0.048 0.000 1.144 192 P CA 1.544 64.720 63.100 0.127 0.000 0.800 192 P CB -0.270 31.464 31.700 0.056 0.000 0.772 193 H N -2.955 116.079 119.070 -0.060 0.000 2.556 193 H HA 0.077 4.632 4.556 -0.003 0.000 0.268 193 H C 0.660 175.679 175.328 -0.515 0.000 0.996 193 H CA 0.820 56.700 56.048 -0.279 0.000 1.157 193 H CB -0.546 28.989 29.762 -0.377 0.000 1.355 193 H HN 0.273 nan 8.280 nan 0.000 0.597 194 Y N -0.658 119.734 120.300 0.154 0.000 2.448 194 Y HA 0.191 4.739 4.550 -0.003 0.000 0.257 194 Y C 0.679 176.651 175.900 0.120 0.000 1.089 194 Y CA -0.638 57.529 58.100 0.111 0.000 1.245 194 Y CB 1.159 39.671 38.460 0.087 0.000 1.282 194 Y HN 0.072 nan 8.280 nan 0.000 0.529 195 I N -1.943 118.770 120.570 0.237 0.000 3.023 195 I HA 0.467 4.635 4.170 -0.003 0.000 0.312 195 I C -0.738 175.451 176.117 0.119 0.000 1.056 195 I CA -1.031 60.401 61.300 0.221 0.000 1.033 195 I CB 1.652 39.809 38.000 0.263 0.000 1.233 195 I HN -0.075 nan 8.210 nan 0.000 0.462 196 D N 2.428 122.893 120.400 0.108 0.000 2.317 196 D HA 0.136 4.774 4.640 -0.003 0.000 0.252 196 D C 1.014 177.290 176.300 -0.041 0.000 1.174 196 D CA 0.016 54.027 54.000 0.018 0.000 0.866 196 D CB 1.000 41.822 40.800 0.037 0.000 1.127 196 D HN 0.671 nan 8.370 nan 0.000 0.467 197 K N 2.926 123.208 120.400 -0.196 0.000 2.280 197 K HA -0.154 4.164 4.320 -0.003 0.000 0.202 197 K C 0.771 177.222 176.600 -0.247 0.000 1.047 197 K CA 0.916 57.065 56.287 -0.230 0.000 0.942 197 K CB 0.079 32.386 32.500 -0.322 0.000 0.739 197 K HN 0.591 nan 8.250 nan 0.000 0.457 198 H N -0.761 118.286 119.070 -0.039 0.000 2.547 198 H HA 0.042 4.596 4.556 -0.003 0.000 0.266 198 H C 1.081 176.334 175.328 -0.125 0.000 0.988 198 H CA 0.958 56.966 56.048 -0.067 0.000 1.147 198 H CB 0.575 30.301 29.762 -0.060 0.000 1.365 198 H HN 0.214 nan 8.280 nan 0.000 0.589 199 T N -0.705 113.788 114.554 -0.103 0.000 3.056 199 T HA 0.166 4.514 4.350 -0.003 0.000 0.243 199 T C 0.119 174.468 174.700 -0.585 0.000 0.995 199 T CA 0.289 62.169 62.100 -0.366 0.000 1.091 199 T CB 0.522 69.128 68.868 -0.436 0.000 0.990 199 T HN -0.030 nan 8.240 nan 0.000 0.464 200 F N 1.002 120.911 119.950 -0.068 0.000 2.576 200 F HA 0.586 5.111 4.527 -0.003 0.000 0.313 200 F C -0.196 175.571 175.800 -0.055 0.000 1.078 200 F CA -1.354 56.612 58.000 -0.056 0.000 0.921 200 F CB 1.723 40.691 39.000 -0.054 0.000 1.232 200 F HN -0.295 nan 8.300 nan 0.000 0.459 201 Q N 1.427 121.326 119.800 0.165 0.000 2.235 201 Q HA 0.605 4.943 4.340 -0.003 0.000 0.256 201 Q C -1.047 174.969 176.000 0.027 0.000 0.951 201 Q CA -0.713 55.120 55.803 0.050 0.000 0.890 201 Q CB 2.632 31.369 28.738 -0.001 0.000 1.279 201 Q HN 0.444 nan 8.270 nan 0.000 0.444 202 V N 3.107 123.025 119.914 0.006 0.000 2.378 202 V HA 0.455 4.573 4.120 -0.003 0.000 0.288 202 V C -0.256 175.823 176.094 -0.025 0.000 1.016 202 V CA -0.640 61.654 62.300 -0.011 0.000 0.840 202 V CB 1.501 33.343 31.823 0.032 0.000 0.994 202 V HN 0.546 nan 8.190 nan 0.000 0.431 203 R N 3.459 123.918 120.500 -0.069 0.000 2.310 203 R HA 0.384 4.723 4.340 -0.003 0.000 0.316 203 R C -0.227 176.113 176.300 0.066 0.000 1.004 203 R CA -0.556 55.546 56.100 0.004 0.000 0.900 203 R CB 1.065 31.363 30.300 -0.002 0.000 1.152 203 R HN 0.667 nan 8.270 nan 0.000 0.513 207 S N -0.024 115.684 115.700 0.014 0.000 2.546 207 S HA 0.782 5.250 4.470 -0.003 0.000 0.274 207 S C 0.240 174.809 174.600 -0.051 0.000 1.121 207 S CA -0.149 58.009 58.200 -0.070 0.000 0.887 207 S CB 1.323 64.460 63.200 -0.104 0.000 1.094 207 S HN 2.296 nan 8.310 nan 0.000 0.474 208 G N 0.026 108.772 108.800 -0.089 0.000 2.340 208 G HA2 0.448 4.407 3.960 -0.003 0.000 0.245 208 G HA3 0.448 4.407 3.960 -0.003 0.000 0.245 208 G C 1.218 176.119 174.900 0.001 0.000 1.294 208 G CA 0.102 45.177 45.100 -0.042 0.000 0.896 208 G HN 2.242 nan 8.290 nan 0.000 0.522 209 G N 0.680 109.501 108.800 0.034 0.000 2.155 209 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.257 209 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.257 209 G C 0.518 175.430 174.900 0.021 0.000 0.983 209 G CA 0.861 45.992 45.100 0.052 0.000 0.676 209 G HN 0.987 nan 8.290 nan 0.000 0.528 210 Q N 0.515 120.322 119.800 0.013 0.000 2.354 210 Q HA 0.689 5.027 4.340 -0.003 0.000 0.244 210 Q C 0.866 176.862 176.000 -0.007 0.000 0.969 210 Q CA -0.303 55.512 55.803 0.020 0.000 0.885 210 Q CB 0.632 29.434 28.738 0.107 0.000 1.241 210 Q HN 0.908 nan 8.270 nan 0.000 0.461 211 I N -1.072 119.486 120.570 -0.020 0.000 3.170 211 I HA 0.751 4.919 4.170 -0.003 0.000 0.312 211 I C 0.441 176.637 176.117 0.130 0.000 1.085 211 I CA -0.912 60.389 61.300 0.001 0.000 0.999 211 I CB 1.494 39.398 38.000 -0.159 0.000 1.233 211 I HN 0.614 nan 8.210 nan 0.000 0.467 212 A N 1.529 124.472 122.820 0.206 0.000 1.883 212 A HA -0.147 4.172 4.320 -0.003 0.000 0.217 212 A C 2.398 180.084 177.584 0.171 0.000 1.186 212 A CA 1.928 54.080 52.037 0.192 0.000 0.624 212 A CB -0.733 18.365 19.000 0.164 0.000 0.822 212 A HN 0.891 nan 8.150 nan 0.000 0.444 213 R N -0.695 119.888 120.500 0.138 0.000 2.083 213 R HA -0.149 4.189 4.340 -0.003 0.000 0.237 213 R C 2.308 178.669 176.300 0.101 0.000 1.137 213 R CA 1.781 57.945 56.100 0.106 0.000 0.951 213 R CB -0.760 29.595 30.300 0.092 0.000 0.851 213 R HN 0.485 nan 8.270 nan 0.000 0.434 214 G N -0.006 108.848 108.800 0.090 0.000 2.418 214 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.217 214 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.217 214 G C 1.298 176.255 174.900 0.095 0.000 1.158 214 G CA 0.541 45.684 45.100 0.072 0.000 0.771 214 G HN 0.385 nan 8.290 nan 0.000 0.545 215 F N 1.358 121.323 119.950 0.025 0.000 2.161 215 F HA -0.032 4.493 4.527 -0.003 0.000 0.300 215 F C 2.698 178.523 175.800 0.042 0.000 1.089 215 F CA 1.918 59.942 58.000 0.040 0.000 1.282 215 F CB -0.049 38.992 39.000 0.068 0.000 1.010 215 F HN 0.092 nan 8.300 nan 0.000 0.485 216 R N 0.241 120.893 120.500 0.254 0.000 2.057 216 R HA -0.129 4.209 4.340 -0.003 0.000 0.229 216 R C 1.793 178.118 176.300 0.041 0.000 1.136 216 R CA 2.150 58.339 56.100 0.149 0.000 0.952 216 R CB -0.490 29.885 30.300 0.125 0.000 0.848 216 R HN 0.395 nan 8.270 nan 0.000 0.430 217 N N -0.410 118.312 118.700 0.037 0.000 2.415 217 N HA -0.041 4.697 4.740 -0.003 0.000 0.176 217 N C 0.011 175.518 175.510 -0.005 0.000 1.042 217 N CA 0.404 53.461 53.050 0.011 0.000 0.902 217 N CB 0.388 38.889 38.487 0.023 0.000 0.986 217 N HN 0.175 nan 8.380 nan 0.000 0.447 218 D N -0.544 119.853 120.400 -0.005 0.000 2.395 218 D HA 0.169 4.807 4.640 -0.003 0.000 0.226 218 D C 1.249 177.577 176.300 0.046 0.000 1.146 218 D CA 0.154 54.161 54.000 0.011 0.000 0.830 218 D CB 0.706 41.522 40.800 0.027 0.000 0.958 218 D HN 0.394 nan 8.370 nan 0.000 0.501 219 G N 1.035 109.831 108.800 -0.008 0.000 2.436 219 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.204 219 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.204 219 G C 1.164 176.075 174.900 0.018 0.000 1.026 219 G CA -0.041 45.086 45.100 0.045 0.000 0.658 219 G HN 0.315 nan 8.290 nan 0.000 0.499 220 Q N -0.316 119.355 119.800 -0.215 0.000 2.050 220 Q HA 0.076 4.414 4.340 -0.003 0.000 0.202 220 Q C 2.589 178.290 176.000 -0.500 0.000 0.980 220 Q CA 1.815 57.284 55.803 -0.557 0.000 0.840 220 Q CB -0.145 27.764 28.738 -1.381 0.000 0.898 220 Q HN 0.549 nan 8.270 nan 0.000 0.424 221 L N 0.945 121.925 121.223 -0.405 0.000 2.056 221 L HA -0.173 4.165 4.340 -0.003 0.000 0.207 221 L C 2.184 178.959 176.870 -0.159 0.000 1.078 221 L CA 1.843 56.602 54.840 -0.135 0.000 0.749 221 L CB -0.414 41.652 42.059 0.012 0.000 0.901 221 L HN 0.224 nan 8.230 nan 0.000 0.433 222 E N -0.462 119.651 120.200 -0.145 0.000 2.085 222 E HA -0.271 4.077 4.350 -0.003 0.000 0.194 222 E C 2.061 178.557 176.600 -0.173 0.000 0.994 222 E CA 1.234 57.543 56.400 -0.151 0.000 0.801 222 E CB -0.173 29.444 29.700 -0.138 0.000 0.743 222 E HN 0.607 nan 8.360 nan 0.000 0.453 223 A N 0.861 123.606 122.820 -0.125 0.000 1.933 223 A HA -0.152 4.166 4.320 -0.003 0.000 0.218 223 A C 2.128 179.656 177.584 -0.094 0.000 1.175 223 A CA 1.335 53.328 52.037 -0.073 0.000 0.628 223 A CB -0.480 18.552 19.000 0.054 0.000 0.814 223 A HN 0.351 nan 8.150 nan 0.000 0.444 224 I N -0.744 119.730 120.570 -0.160 0.000 2.406 224 I HA -0.141 4.027 4.170 -0.003 0.000 0.249 224 I C 2.094 177.958 176.117 -0.423 0.000 1.122 224 I CA 0.685 61.787 61.300 -0.329 0.000 1.431 224 I CB -0.231 37.566 38.000 -0.337 0.000 1.087 224 I HN 0.236 nan 8.210 nan 0.000 0.424 225 L N 0.758 121.786 121.223 -0.324 0.000 2.275 225 L HA -0.185 4.153 4.340 -0.003 0.000 0.215 225 L C 2.455 179.153 176.870 -0.287 0.000 1.119 225 L CA 0.898 55.569 54.840 -0.281 0.000 0.790 225 L CB -0.457 41.473 42.059 -0.215 0.000 0.919 225 L HN 0.174 nan 8.230 nan 0.000 0.443 226 K N -0.062 120.114 120.400 -0.373 0.000 2.147 226 K HA -0.179 4.139 4.320 -0.003 0.000 0.205 226 K C 1.269 177.476 176.600 -0.655 0.000 1.049 226 K CA 1.806 57.747 56.287 -0.577 0.000 0.936 226 K CB -0.015 31.981 32.500 -0.839 0.000 0.722 226 K HN 0.277 nan 8.250 nan 0.000 0.446 227 Y N -1.196 119.025 120.300 -0.133 0.000 2.452 227 Y HA 0.328 4.876 4.550 -0.003 0.000 0.262 227 Y C 0.452 176.306 175.900 -0.077 0.000 1.089 227 Y CA -1.040 57.028 58.100 -0.053 0.000 1.262 227 Y CB 0.141 38.648 38.460 0.078 0.000 1.236 227 Y HN -0.134 nan 8.280 nan 0.000 0.512 228 I N 3.731 124.192 120.570 -0.182 0.000 2.775 228 I HA -0.035 4.133 4.170 -0.003 0.000 0.290 228 I C 0.071 176.196 176.117 0.013 0.000 1.203 228 I CA 0.628 61.849 61.300 -0.131 0.000 1.433 228 I CB 0.128 37.924 38.000 -0.340 0.000 1.354 228 I HN 0.282 nan 8.210 nan 0.000 0.579 229 K N 6.314 126.773 120.400 0.098 0.000 2.466 229 K HA 0.631 4.949 4.320 -0.003 0.000 0.277 229 K C -2.923 173.717 176.600 0.067 0.000 1.039 229 K CA -1.890 54.438 56.287 0.069 0.000 0.904 229 K CB 0.700 33.248 32.500 0.079 0.000 1.506 229 K HN 0.095 nan 8.250 nan 0.000 0.441 230 P HA 0.004 nan 4.420 nan 0.000 0.264 230 P C 0.414 177.728 177.300 0.024 0.000 1.183 230 P CA 1.768 64.885 63.100 0.029 0.000 0.763 230 P CB 0.532 32.247 31.700 0.025 0.000 0.807 231 G N 2.053 110.844 108.800 -0.016 0.000 2.284 231 G HA2 -0.165 3.793 3.960 -0.003 0.000 0.216 231 G HA3 -0.165 3.793 3.960 -0.003 0.000 0.216 231 G C 0.060 174.925 174.900 -0.058 0.000 1.009 231 G CA -0.312 44.769 45.100 -0.032 0.000 0.625 231 G HN 0.499 nan 8.290 nan 0.000 0.501 232 D N -0.158 120.252 120.400 0.016 0.000 2.383 232 D HA 0.618 5.256 4.640 -0.003 0.000 0.248 232 D C -0.441 175.831 176.300 -0.046 0.000 1.170 232 D CA 0.331 54.406 54.000 0.125 0.000 0.977 232 D CB 0.613 41.617 40.800 0.340 0.000 1.120 232 D HN 0.196 nan 8.370 nan 0.000 0.481 233 Y N -0.314 120.184 120.300 0.330 0.000 2.425 233 Y HA 0.318 4.866 4.550 -0.003 0.000 0.344 233 Y C -0.236 175.907 175.900 0.404 0.000 0.969 233 Y CA -1.046 57.236 58.100 0.303 0.000 1.052 233 Y CB 1.381 39.953 38.460 0.186 0.000 1.215 233 Y HN 0.192 nan 8.280 nan 0.000 0.451 237 Q N 5.417 125.093 119.800 -0.205 0.000 2.414 237 Q HA 0.695 5.033 4.340 -0.003 0.000 0.256 237 Q C -2.108 173.867 176.000 -0.041 0.000 0.974 237 Q CA -0.396 55.388 55.803 -0.032 0.000 0.723 237 Q CB 1.595 30.404 28.738 0.118 0.000 1.281 237 Q HN 0.744 nan 8.270 nan 0.000 0.470 238 L N 1.201 122.446 121.223 0.037 0.000 2.341 238 L HA 0.828 5.166 4.340 -0.003 0.000 0.254 238 L C 0.661 177.635 176.870 0.172 0.000 1.040 238 L CA -0.295 54.593 54.840 0.079 0.000 0.837 238 L CB 2.411 44.539 42.059 0.114 0.000 1.425 238 L HN 0.819 nan 8.230 nan 0.000 0.414 239 G N -0.427 108.401 108.800 0.047 0.000 2.624 239 G HA2 -0.160 3.798 3.960 -0.003 0.000 0.190 239 G HA3 -0.160 3.798 3.960 -0.003 0.000 0.190 239 G C 0.658 175.426 174.900 -0.219 0.000 1.008 239 G CA 0.123 45.129 45.100 -0.156 0.000 0.731 239 G HN 0.423 nan 8.290 nan 0.000 0.478 240 I N 1.467 121.818 120.570 -0.366 0.000 2.110 240 I HA -0.123 4.045 4.170 -0.003 0.000 0.236 240 I C 2.499 178.369 176.117 -0.412 0.000 1.068 240 I CA 1.608 62.425 61.300 -0.805 0.000 1.333 240 I CB -0.366 37.007 38.000 -1.044 0.000 1.054 240 I HN 0.149 nan 8.210 nan 0.000 0.402 241 N N 0.884 119.441 118.700 -0.239 0.000 2.396 241 N HA -0.150 4.588 4.740 -0.003 0.000 0.180 241 N C 1.199 176.721 175.510 0.021 0.000 1.028 241 N CA 1.291 54.306 53.050 -0.057 0.000 0.893 241 N CB -0.362 38.111 38.487 -0.023 0.000 0.967 241 N HN 0.412 nan 8.380 nan 0.000 0.440 242 D N -0.117 120.242 120.400 -0.068 0.000 2.218 242 D HA -0.115 4.523 4.640 -0.003 0.000 0.204 242 D C 1.921 178.187 176.300 -0.055 0.000 0.976 242 D CA 1.285 55.284 54.000 -0.002 0.000 0.853 242 D CB -0.226 40.571 40.800 -0.004 0.000 0.939 242 D HN 0.396 nan 8.370 nan 0.000 0.481 243 T N -2.280 112.116 114.554 -0.265 0.000 3.088 243 T HA -0.074 4.274 4.350 -0.003 0.000 0.259 243 T C 0.917 175.611 174.700 -0.010 0.000 1.122 243 T CA -0.302 61.619 62.100 -0.298 0.000 1.095 243 T CB -0.144 68.537 68.868 -0.312 0.000 0.930 243 T HN -0.083 nan 8.240 nan 0.000 0.508 244 N N 2.948 121.696 118.700 0.080 0.000 2.452 244 N HA 0.128 4.866 4.740 -0.003 0.000 0.266 244 N C -1.908 173.637 175.510 0.059 0.000 1.209 244 N CA -1.807 51.286 53.050 0.072 0.000 0.929 244 N CB 1.633 40.162 38.487 0.071 0.000 1.063 244 N HN 0.022 nan 8.380 nan 0.000 0.472 245 P HA -0.176 nan 4.420 nan 0.000 0.218 245 P C 1.031 178.325 177.300 -0.010 0.000 1.148 245 P CA 1.662 64.779 63.100 0.029 0.000 0.822 245 P CB 0.141 31.852 31.700 0.019 0.000 0.784 246 K N -1.036 119.299 120.400 -0.109 0.000 2.211 246 K HA -0.210 4.108 4.320 -0.003 0.000 0.204 246 K C 1.569 178.082 176.600 -0.146 0.000 1.047 246 K CA 1.475 57.665 56.287 -0.162 0.000 0.935 246 K CB -0.950 31.400 32.500 -0.251 0.000 0.728 246 K HN 0.268 nan 8.250 nan 0.000 0.452 247 H N 1.217 120.323 119.070 0.060 0.000 2.548 247 H HA 0.129 4.683 4.556 -0.003 0.000 0.268 247 H C 0.029 175.406 175.328 0.081 0.000 0.975 247 H CA 0.717 56.808 56.048 0.072 0.000 1.195 247 H CB 0.107 29.920 29.762 0.085 0.000 1.397 247 H HN 0.231 nan 8.280 nan 0.000 0.572 248 K N 1.238 121.736 120.400 0.164 0.000 3.156 248 K HA -0.211 4.107 4.320 -0.003 0.000 0.266 248 K C -0.009 176.686 176.600 0.159 0.000 0.966 248 K CA 0.573 56.939 56.287 0.132 0.000 0.719 248 K CB -1.239 31.318 32.500 0.095 0.000 1.333 248 K HN 0.486 nan 8.250 nan 0.000 0.468 249 E N 1.714 122.041 120.200 0.212 0.000 2.183 249 E HA 0.161 4.509 4.350 -0.003 0.000 0.250 249 E C -0.005 176.745 176.600 0.250 0.000 0.901 249 E CA -0.379 56.155 56.400 0.223 0.000 0.741 249 E CB 0.810 30.667 29.700 0.261 0.000 1.182 249 E HN 0.321 nan 8.360 nan 0.000 0.425 250 S N 2.552 118.348 115.700 0.161 0.000 2.587 250 S HA -0.049 4.419 4.470 -0.003 0.000 0.260 250 S C 1.138 175.707 174.600 -0.052 0.000 1.353 250 S CA -0.084 58.176 58.200 0.100 0.000 0.995 250 S CB 1.391 64.621 63.200 0.050 0.000 0.912 250 S HN 0.740 nan 8.310 nan 0.000 0.568 251 E N 0.976 120.974 120.200 -0.337 0.000 2.110 251 E HA -0.135 4.213 4.350 -0.003 0.000 0.193 251 E C 2.163 178.623 176.600 -0.233 0.000 0.988 251 E CA 1.097 57.001 56.400 -0.827 0.000 0.804 251 E CB -0.586 28.672 29.700 -0.736 0.000 0.745 251 E HN 0.816 nan 8.360 nan 0.000 0.458 252 A N 1.137 123.893 122.820 -0.106 0.000 1.877 252 A HA -0.250 4.069 4.320 -0.003 0.000 0.216 252 A C 2.091 179.674 177.584 -0.001 0.000 1.186 252 A CA 1.697 53.713 52.037 -0.035 0.000 0.620 252 A CB -0.582 18.408 19.000 -0.017 0.000 0.822 252 A HN 0.380 nan 8.150 nan 0.000 0.443 253 E N -1.254 118.963 120.200 0.030 0.000 2.051 253 E HA -0.203 4.145 4.350 -0.003 0.000 0.192 253 E C 1.806 178.453 176.600 0.078 0.000 0.991 253 E CA 1.337 57.770 56.400 0.057 0.000 0.799 253 E CB -0.270 29.483 29.700 0.088 0.000 0.748 253 E HN 0.587 nan 8.360 nan 0.000 0.449 254 F N 2.064 121.992 119.950 -0.036 0.000 2.063 254 F HA -0.276 4.249 4.527 -0.003 0.000 0.298 254 F C 2.292 178.085 175.800 -0.011 0.000 1.109 254 F CA 2.230 60.231 58.000 0.001 0.000 1.212 254 F CB -0.293 38.691 39.000 -0.026 0.000 0.973 254 F HN -0.134 nan 8.300 nan 0.000 0.480 255 K N 0.117 120.432 120.400 -0.140 0.000 2.063 255 K HA -0.218 4.100 4.320 -0.003 0.000 0.208 255 K C 2.033 178.523 176.600 -0.184 0.000 1.048 255 K CA 1.985 58.141 56.287 -0.219 0.000 0.928 255 K CB -0.231 32.243 32.500 -0.044 0.000 0.713 255 K HN 0.475 nan 8.250 nan 0.000 0.442 256 E N 0.137 120.276 120.200 -0.101 0.000 2.047 256 E HA -0.106 4.242 4.350 -0.003 0.000 0.191 256 E C 0.946 177.500 176.600 -0.075 0.000 0.987 256 E CA 0.743 57.103 56.400 -0.066 0.000 0.799 256 E CB 0.024 29.707 29.700 -0.028 0.000 0.752 256 E HN 0.031 nan 8.360 nan 0.000 0.449 263 R N 1.467 121.988 120.500 0.036 0.000 2.075 263 R HA -0.085 4.253 4.340 -0.003 0.000 0.232 263 R C 1.929 178.233 176.300 0.007 0.000 1.126 263 R CA 1.625 57.735 56.100 0.017 0.000 0.963 263 R CB -0.192 30.110 30.300 0.004 0.000 0.858 263 R HN 0.467 nan 8.270 nan 0.000 0.435 264 Q N 0.127 119.926 119.800 -0.002 0.000 2.084 264 Q HA -0.123 4.215 4.340 -0.003 0.000 0.202 264 Q C 2.228 178.203 176.000 -0.042 0.000 0.978 264 Q CA 1.458 57.244 55.803 -0.028 0.000 0.844 264 Q CB 0.006 28.719 28.738 -0.042 0.000 0.898 264 Q HN 0.182 nan 8.270 nan 0.000 0.426 265 V N 1.125 121.019 119.914 -0.034 0.000 2.358 265 V HA -0.230 3.888 4.120 -0.003 0.000 0.246 265 V C 2.007 178.109 176.094 0.013 0.000 1.047 265 V CA 1.652 63.925 62.300 -0.045 0.000 1.035 265 V CB -0.350 31.461 31.823 -0.019 0.000 0.658 265 V HN 0.270 nan 8.190 nan 0.000 0.452 266 K N 0.235 120.659 120.400 0.041 0.000 2.209 266 K HA -0.074 4.244 4.320 -0.003 0.000 0.204 266 K C 2.152 178.762 176.600 0.017 0.000 1.048 266 K CA 1.237 57.549 56.287 0.041 0.000 0.940 266 K CB -0.323 32.201 32.500 0.041 0.000 0.729 266 K HN 0.479 nan 8.250 nan 0.000 0.451 267 A N 1.263 124.084 122.820 0.002 0.000 2.121 267 A HA -0.117 4.201 4.320 -0.003 0.000 0.218 267 A C 1.531 179.108 177.584 -0.012 0.000 1.154 267 A CA 1.240 53.272 52.037 -0.007 0.000 0.679 267 A CB -0.027 18.963 19.000 -0.017 0.000 0.795 267 A HN 0.054 nan 8.150 nan 0.000 0.458 268 K N -1.407 118.984 120.400 -0.015 0.000 2.444 268 K HA 0.158 4.476 4.320 -0.003 0.000 0.193 268 K C 1.225 177.827 176.600 0.003 0.000 1.024 268 K CA 0.758 57.034 56.287 -0.018 0.000 1.077 268 K CB 0.044 32.519 32.500 -0.041 0.000 0.833 268 K HN 0.726 nan 8.250 nan 0.000 0.517 269 G N 0.897 109.705 108.800 0.014 0.000 2.175 269 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.244 269 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.244 269 G C 0.380 175.301 174.900 0.035 0.000 0.982 269 G CA 0.281 45.395 45.100 0.024 0.000 0.641 269 G HN 0.544 nan 8.290 nan 0.000 0.527 270 A N -0.322 122.525 122.820 0.044 0.000 2.257 270 A HA 0.662 4.980 4.320 -0.003 0.000 0.289 270 A C 0.037 177.683 177.584 0.104 0.000 1.095 270 A CA -0.008 52.067 52.037 0.063 0.000 0.836 270 A CB 0.579 19.635 19.000 0.092 0.000 1.111 270 A HN 0.211 nan 8.150 nan 0.000 0.497 271 D N -0.597 119.881 120.400 0.131 0.000 2.272 271 D HA 0.529 5.167 4.640 -0.003 0.000 0.247 271 D C -0.912 175.638 176.300 0.417 0.000 0.990 271 D CA -0.020 54.147 54.000 0.277 0.000 0.931 271 D CB 1.864 42.916 40.800 0.421 0.000 1.195 271 D HN 0.154 nan 8.370 nan 0.000 0.477 272 V N 1.850 121.994 119.914 0.384 0.000 2.495 272 V HA 0.442 4.560 4.120 -0.003 0.000 0.298 272 V C 0.045 176.315 176.094 0.295 0.000 1.031 272 V CA -0.700 61.800 62.300 0.332 0.000 0.871 272 V CB 1.742 33.705 31.823 0.234 0.000 0.988 272 V HN 0.361 nan 8.190 nan 0.000 0.432 273 I N 5.667 126.345 120.570 0.180 0.000 2.420 273 I HA 0.405 4.573 4.170 -0.003 0.000 0.282 273 I C -0.499 175.604 176.117 -0.024 0.000 1.019 273 I CA -0.251 61.109 61.300 0.100 0.000 1.130 273 I CB 1.371 39.365 38.000 -0.009 0.000 1.262 273 I HN 0.349 nan 8.210 nan 0.000 0.454 274 L N 4.696 125.915 121.223 -0.007 0.000 2.375 274 L HA 0.483 4.821 4.340 -0.003 0.000 0.271 274 L C 0.353 177.223 176.870 -0.000 0.000 1.107 274 L CA -0.199 54.621 54.840 -0.035 0.000 0.806 274 L CB 1.595 43.648 42.059 -0.010 0.000 1.146 274 L HN 0.529 nan 8.230 nan 0.000 0.447 275 S N 0.538 116.253 115.700 0.025 0.000 2.532 275 S HA 0.471 4.939 4.470 -0.003 0.000 0.299 275 S C -0.368 174.287 174.600 0.093 0.000 1.105 275 S CA -0.708 57.528 58.200 0.059 0.000 1.018 275 S CB 1.429 64.718 63.200 0.148 0.000 1.021 275 S HN 0.657 nan 8.310 nan 0.000 0.483 276 T N 3.636 118.236 114.554 0.078 0.000 2.761 276 T HA 0.470 4.818 4.350 -0.003 0.000 0.296 276 T C -2.616 172.177 174.700 0.154 0.000 0.934 276 T CA -1.684 60.490 62.100 0.124 0.000 1.091 276 T CB 0.677 69.601 68.868 0.093 0.000 0.896 276 T HN 0.453 nan 8.240 nan 0.000 0.515 277 P HA 0.093 nan 4.420 nan 0.000 0.268 277 P C -0.298 177.216 177.300 0.358 0.000 1.204 277 P CA -0.356 62.892 63.100 0.246 0.000 0.768 277 P CB 0.529 32.301 31.700 0.121 0.000 0.842 278 Q N 1.784 121.754 119.800 0.283 0.000 2.524 278 Q HA 0.443 4.782 4.340 -0.003 0.000 0.246 278 Q C 1.123 177.464 176.000 0.568 0.000 1.063 278 Q CA -0.157 55.850 55.803 0.340 0.000 0.945 278 Q CB -0.795 28.126 28.738 0.306 0.000 1.292 278 Q HN 0.567 nan 8.270 nan 0.000 0.518 279 G N 0.004 109.124 108.800 0.534 0.000 2.574 279 G HA2 0.435 4.393 3.960 -0.003 0.000 0.248 279 G HA3 0.435 4.393 3.960 -0.003 0.000 0.248 279 G C -0.597 174.590 174.900 0.478 0.000 1.422 279 G CA -1.059 44.348 45.100 0.510 0.000 1.051 279 G HN 0.451 nan 8.290 nan 0.000 0.560 280 R N -0.954 119.690 120.500 0.240 0.000 2.500 280 R HA 0.426 4.764 4.340 -0.003 0.000 0.275 280 R C 1.376 177.541 176.300 -0.225 0.000 1.051 280 R CA 0.046 56.162 56.100 0.027 0.000 1.088 280 R CB 1.254 31.544 30.300 -0.016 0.000 1.063 280 R HN 0.456 nan 8.270 nan 0.000 0.511 281 A N 0.877 123.214 122.820 -0.806 0.000 2.070 281 A HA -0.130 4.188 4.320 -0.003 0.000 0.220 281 A C 1.513 178.952 177.584 -0.243 0.000 1.159 281 A CA 1.827 53.325 52.037 -0.899 0.000 0.656 281 A CB -0.487 17.745 19.000 -1.279 0.000 0.800 281 A HN 0.828 nan 8.150 nan 0.000 0.453 282 T N -3.487 110.957 114.554 -0.183 0.000 3.145 282 T HA 0.165 4.513 4.350 -0.003 0.000 0.255 282 T C -0.235 174.402 174.700 -0.105 0.000 1.039 282 T CA 0.007 62.086 62.100 -0.034 0.000 0.928 282 T CB -0.012 68.820 68.868 -0.061 0.000 1.029 282 T HN 0.176 nan 8.240 nan 0.000 0.554 283 D N 1.798 121.974 120.400 -0.373 0.000 2.982 283 D HA 0.254 4.892 4.640 -0.003 0.000 0.238 283 D C -0.802 175.058 176.300 -0.735 0.000 1.168 283 D CA -0.129 53.527 54.000 -0.573 0.000 0.947 283 D CB -0.626 39.740 40.800 -0.723 0.000 1.147 283 D HN 0.406 nan 8.370 nan 0.000 0.450 284 F N 0.480 120.261 119.950 -0.281 0.000 2.421 284 F HA 0.225 4.750 4.527 -0.003 0.000 0.337 284 F C 1.508 177.241 175.800 -0.113 0.000 1.105 284 F CA -0.892 57.017 58.000 -0.153 0.000 1.049 284 F CB 1.236 40.194 39.000 -0.069 0.000 1.139 284 F HN -0.200 nan 8.300 nan 0.000 0.479 285 T N -1.488 113.136 114.554 0.117 0.000 2.814 285 T HA 0.195 4.543 4.350 -0.003 0.000 0.284 285 T C 1.194 175.932 174.700 0.063 0.000 0.998 285 T CA -0.392 61.737 62.100 0.049 0.000 0.935 285 T CB 0.897 69.778 68.868 0.021 0.000 1.167 285 T HN 0.469 nan 8.240 nan 0.000 0.545 286 S N 0.309 116.024 115.700 0.025 0.000 2.382 286 S HA -0.063 4.405 4.470 -0.003 0.000 0.228 286 S C 1.598 176.208 174.600 0.017 0.000 1.027 286 S CA 1.078 59.285 58.200 0.012 0.000 0.991 286 S CB -0.513 62.688 63.200 0.000 0.000 0.823 286 S HN 0.762 nan 8.310 nan 0.000 0.469 287 E N 0.623 120.840 120.200 0.029 0.000 2.512 287 E HA 0.242 4.591 4.350 -0.003 0.000 0.195 287 E C 1.210 177.844 176.600 0.056 0.000 1.083 287 E CA 0.308 56.726 56.400 0.031 0.000 0.873 287 E CB -0.716 29.001 29.700 0.028 0.000 0.897 287 E HN 0.499 nan 8.360 nan 0.000 0.514 288 G N 0.639 109.491 108.800 0.086 0.000 2.160 288 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.251 288 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.251 288 G C 0.002 175.099 174.900 0.329 0.000 1.008 288 G CA 0.054 45.236 45.100 0.136 0.000 0.724 288 G HN 0.181 nan 8.290 nan 0.000 0.514 289 I N 0.977 121.713 120.570 0.276 0.000 2.336 289 I HA 0.293 4.461 4.170 -0.003 0.000 0.292 289 I C 0.489 176.682 176.117 0.127 0.000 0.991 289 I CA -1.345 60.084 61.300 0.216 0.000 1.227 289 I CB 1.239 39.295 38.000 0.093 0.000 1.366 289 I HN 0.158 nan 8.210 nan 0.000 0.466 290 H N 5.431 124.421 119.070 -0.133 0.000 2.668 290 H HA 0.340 4.894 4.556 -0.003 0.000 0.303 290 H C -0.808 174.386 175.328 -0.224 0.000 1.074 290 H CA 0.296 56.030 56.048 -0.523 0.000 1.406 290 H CB 1.123 30.408 29.762 -0.795 0.000 1.442 290 H HN 0.611 nan 8.280 nan 0.000 0.482 291 S N 3.049 118.558 115.700 -0.319 0.000 2.547 291 S HA 0.430 4.898 4.470 -0.003 0.000 0.281 291 S C -0.513 173.963 174.600 -0.207 0.000 1.118 291 S CA -0.532 57.586 58.200 -0.136 0.000 0.947 291 S CB 1.038 64.172 63.200 -0.110 0.000 1.053 291 S HN 0.616 nan 8.310 nan 0.000 0.482 292 S N 2.598 118.243 115.700 -0.092 0.000 3.101 292 S HA 0.049 4.517 4.470 -0.003 0.000 0.252 292 S C 1.371 175.890 174.600 -0.135 0.000 0.920 292 S CA 0.192 58.306 58.200 -0.143 0.000 1.158 292 S CB 0.272 63.443 63.200 -0.049 0.000 1.125 292 S HN 1.023 nan 8.310 nan 0.000 0.608 293 V N 0.236 120.096 119.914 -0.090 0.000 2.794 293 V HA -0.121 3.997 4.120 -0.003 0.000 0.260 293 V C 1.025 177.069 176.094 -0.084 0.000 1.103 293 V CA 1.662 63.922 62.300 -0.066 0.000 1.125 293 V CB -0.596 31.199 31.823 -0.046 0.000 0.702 293 V HN 0.486 nan 8.190 nan 0.000 0.494 294 N N -0.070 118.547 118.700 -0.137 0.000 2.187 294 N HA 0.227 4.965 4.740 -0.003 0.000 0.212 294 N C 0.478 175.853 175.510 -0.226 0.000 1.152 294 N CA -0.041 52.929 53.050 -0.133 0.000 0.872 294 N CB 0.548 38.967 38.487 -0.113 0.000 1.025 294 N HN 0.577 nan 8.380 nan 0.000 0.514 295 R N -0.250 120.018 120.500 -0.385 0.000 2.528 295 R HA 0.122 4.460 4.340 -0.003 0.000 0.271 295 R C -0.003 176.008 176.300 -0.481 0.000 1.056 295 R CA -0.468 55.171 56.100 -0.768 0.000 1.117 295 R CB 0.580 29.978 30.300 -1.503 0.000 1.085 295 R HN 0.208 nan 8.270 nan 0.000 0.530 296 W N 1.269 122.464 121.300 -0.174 0.000 6.170 296 W HA -0.270 4.389 4.660 -0.003 0.000 0.394 296 W C -0.536 175.835 176.519 -0.247 0.000 1.480 296 W CA -0.282 56.899 57.345 -0.273 0.000 1.027 296 W CB -2.058 27.319 29.460 -0.139 0.000 2.638 296 W HN 0.731 nan 8.180 nan 0.000 1.547 297 Y N -1.954 118.318 120.300 -0.046 0.000 3.978 297 Y HA -0.401 4.147 4.550 -0.003 0.000 0.219 297 Y C 2.144 178.053 175.900 0.015 0.000 1.153 297 Y CA 1.091 59.121 58.100 -0.115 0.000 1.718 297 Y CB -2.307 35.866 38.460 -0.478 0.000 1.541 297 Y HN 0.536 nan 8.280 nan 0.000 0.640 298 R N 0.709 121.311 120.500 0.170 0.000 2.119 298 R HA -0.202 4.136 4.340 -0.003 0.000 0.246 298 R C 2.266 178.649 176.300 0.138 0.000 1.146 298 R CA 1.772 57.960 56.100 0.148 0.000 0.962 298 R CB -0.289 30.058 30.300 0.077 0.000 0.863 298 R HN 0.456 nan 8.270 nan 0.000 0.442 299 A N -0.025 122.865 122.820 0.116 0.000 1.917 299 A HA -0.189 4.129 4.320 -0.003 0.000 0.219 299 A C 2.229 179.879 177.584 0.110 0.000 1.182 299 A CA 2.139 54.229 52.037 0.089 0.000 0.633 299 A CB -0.674 18.366 19.000 0.068 0.000 0.819 299 A HN 0.478 nan 8.150 nan 0.000 0.448 300 S N -0.424 115.376 115.700 0.165 0.000 2.402 300 S HA -0.040 4.428 4.470 -0.003 0.000 0.229 300 S C 1.758 176.473 174.600 0.191 0.000 1.021 300 S CA 1.264 59.574 58.200 0.184 0.000 0.974 300 S CB -0.447 62.929 63.200 0.293 0.000 0.800 300 S HN 0.551 nan 8.310 nan 0.000 0.484 301 I N 1.423 122.148 120.570 0.257 0.000 2.252 301 I HA -0.174 3.994 4.170 -0.003 0.000 0.245 301 I C 1.983 178.160 176.117 0.100 0.000 1.102 301 I CA 1.051 62.466 61.300 0.193 0.000 1.385 301 I CB -0.434 37.702 38.000 0.227 0.000 1.064 301 I HN 0.236 nan 8.210 nan 0.000 0.414 302 L N 0.623 121.899 121.223 0.089 0.000 2.017 302 L HA -0.183 4.155 4.340 -0.003 0.000 0.208 302 L C 2.925 179.818 176.870 0.038 0.000 1.073 302 L CA 1.389 56.261 54.840 0.052 0.000 0.745 302 L CB -0.857 41.228 42.059 0.044 0.000 0.894 302 L HN 0.224 nan 8.230 nan 0.000 0.432 303 A N 0.279 123.124 122.820 0.042 0.000 1.883 303 A HA -0.186 4.132 4.320 -0.003 0.000 0.217 303 A C 2.286 179.878 177.584 0.015 0.000 1.186 303 A CA 1.553 53.605 52.037 0.026 0.000 0.624 303 A CB -0.813 18.204 19.000 0.028 0.000 0.822 303 A HN 0.352 nan 8.150 nan 0.000 0.444 304 L N -0.817 120.416 121.223 0.017 0.000 2.079 304 L HA -0.225 4.113 4.340 -0.003 0.000 0.210 304 L C 3.080 179.948 176.870 -0.005 0.000 1.081 304 L CA 1.016 55.854 54.840 -0.004 0.000 0.752 304 L CB -0.467 41.579 42.059 -0.022 0.000 0.896 304 L HN 0.464 nan 8.230 nan 0.000 0.433 305 A N -0.098 122.725 122.820 0.005 0.000 1.933 305 A HA -0.219 4.099 4.320 -0.003 0.000 0.218 305 A C 2.143 179.718 177.584 -0.014 0.000 1.175 305 A CA 1.756 53.792 52.037 -0.002 0.000 0.628 305 A CB -0.336 18.669 19.000 0.009 0.000 0.814 305 A HN 0.496 nan 8.150 nan 0.000 0.444 306 E N -0.415 119.781 120.200 -0.007 0.000 2.051 306 E HA -0.132 4.216 4.350 -0.003 0.000 0.189 306 E C 2.014 178.605 176.600 -0.014 0.000 0.979 306 E CA 1.111 57.505 56.400 -0.011 0.000 0.803 306 E CB -0.186 29.512 29.700 -0.003 0.000 0.761 306 E HN 0.719 nan 8.360 nan 0.000 0.451 307 E N 0.735 120.930 120.200 -0.010 0.000 2.077 307 E HA -0.151 4.197 4.350 -0.003 0.000 0.193 307 E C 1.557 178.148 176.600 -0.015 0.000 0.989 307 E CA 0.843 57.236 56.400 -0.011 0.000 0.800 307 E CB 0.141 29.835 29.700 -0.010 0.000 0.746 307 E HN 0.118 nan 8.360 nan 0.000 0.452 308 E N 0.297 120.487 120.200 -0.017 0.000 2.474 308 E HA 0.049 4.397 4.350 -0.003 0.000 0.195 308 E C -0.492 176.091 176.600 -0.028 0.000 1.039 308 E CA 0.023 56.413 56.400 -0.017 0.000 0.881 308 E CB 0.334 30.027 29.700 -0.011 0.000 0.970 308 E HN 0.143 nan 8.360 nan 0.000 0.486 309 K N 1.366 121.742 120.400 -0.040 0.000 3.653 309 K HA -0.149 4.169 4.320 -0.003 0.000 0.275 309 K C 0.040 176.569 176.600 -0.117 0.000 0.962 309 K CA 0.867 57.111 56.287 -0.072 0.000 0.773 309 K CB -2.062 30.399 32.500 -0.066 0.000 1.463 309 K HN 0.338 nan 8.250 nan 0.000 0.450 310 T N -2.935 111.559 114.554 -0.100 0.000 2.949 310 T HA 0.538 4.886 4.350 -0.003 0.000 0.287 310 T C 0.083 174.699 174.700 -0.140 0.000 1.034 310 T CA -0.913 61.122 62.100 -0.109 0.000 1.018 310 T CB 0.915 69.781 68.868 -0.004 0.000 1.135 310 T HN 0.145 nan 8.240 nan 0.000 0.532 311 Y N 0.013 120.338 120.300 0.043 0.000 2.314 311 Y HA 0.612 5.160 4.550 -0.003 0.000 0.334 311 Y C 0.153 176.038 175.900 -0.026 0.000 1.266 311 Y CA -0.969 57.135 58.100 0.007 0.000 1.391 311 Y CB 0.821 39.278 38.460 -0.005 0.000 1.306 311 Y HN 0.635 nan 8.280 nan 0.000 0.558 312 L N 3.409 124.709 121.223 0.129 0.000 2.470 312 L HA 0.555 4.893 4.340 -0.003 0.000 0.268 312 L C -1.894 174.966 176.870 -0.017 0.000 0.964 312 L CA -0.487 54.375 54.840 0.038 0.000 0.839 312 L CB 1.333 43.407 42.059 0.026 0.000 1.276 312 L HN 0.384 nan 8.230 nan 0.000 0.403 313 I N 4.029 124.567 120.570 -0.053 0.000 2.354 313 I HA 0.271 4.439 4.170 -0.003 0.000 0.286 313 I C -0.145 175.918 176.117 -0.089 0.000 1.007 313 I CA -0.266 60.966 61.300 -0.114 0.000 1.167 313 I CB 1.305 39.196 38.000 -0.183 0.000 1.320 313 I HN 0.610 nan 8.210 nan 0.000 0.458 314 D N 5.987 126.336 120.400 -0.085 0.000 2.845 314 D HA 0.024 4.662 4.640 -0.003 0.000 0.235 314 D C 1.364 177.606 176.300 -0.098 0.000 1.158 314 D CA -0.212 53.751 54.000 -0.060 0.000 0.990 314 D CB 0.392 41.165 40.800 -0.045 0.000 1.094 314 D HN 0.344 nan 8.370 nan 0.000 0.486 315 L N 2.480 123.625 121.223 -0.129 0.000 2.189 315 L HA -0.174 4.164 4.340 -0.003 0.000 0.214 315 L C 1.754 178.550 176.870 -0.122 0.000 1.097 315 L CA 1.462 56.185 54.840 -0.196 0.000 0.764 315 L CB -0.716 41.181 42.059 -0.270 0.000 0.900 315 L HN 0.258 nan 8.230 nan 0.000 0.436 316 N N -1.388 117.295 118.700 -0.027 0.000 2.043 316 N HA -0.187 4.551 4.740 -0.003 0.000 0.193 316 N C 1.686 177.187 175.510 -0.016 0.000 1.037 316 N CA 2.018 55.087 53.050 0.033 0.000 0.851 316 N CB -0.076 38.452 38.487 0.068 0.000 1.027 316 N HN 0.205 nan 8.380 nan 0.000 0.422 317 V N 0.586 120.474 119.914 -0.043 0.000 2.346 317 V HA -0.108 4.010 4.120 -0.003 0.000 0.244 317 V C 2.274 178.302 176.094 -0.110 0.000 1.037 317 V CA 1.162 63.429 62.300 -0.056 0.000 1.029 317 V CB -0.599 31.197 31.823 -0.045 0.000 0.663 317 V HN 0.331 nan 8.190 nan 0.000 0.454 318 L N 1.022 122.157 121.223 -0.147 0.000 2.042 318 L HA -0.183 4.155 4.340 -0.003 0.000 0.210 318 L C 2.767 179.468 176.870 -0.281 0.000 1.076 318 L CA 2.011 56.734 54.840 -0.195 0.000 0.749 318 L CB -0.813 41.111 42.059 -0.224 0.000 0.893 318 L HN 0.564 nan 8.230 nan 0.000 0.432 319 S N -1.617 113.865 115.700 -0.363 0.000 2.383 319 S HA -0.141 4.327 4.470 -0.003 0.000 0.227 319 S C 2.098 176.139 174.600 -0.932 0.000 1.026 319 S CA 1.236 59.032 58.200 -0.672 0.000 0.981 319 S CB -0.360 62.496 63.200 -0.573 0.000 0.818 319 S HN 0.284 nan 8.310 nan 0.000 0.472 320 S N 2.211 117.643 115.700 -0.446 0.000 2.382 320 S HA 0.096 4.564 4.470 -0.003 0.000 0.228 320 S C 2.302 176.796 174.600 -0.177 0.000 1.027 320 S CA 1.024 59.071 58.200 -0.255 0.000 0.991 320 S CB -0.791 62.459 63.200 0.084 0.000 0.823 320 S HN 0.787 nan 8.310 nan 0.000 0.469 321 A N 0.170 122.899 122.820 -0.150 0.000 1.902 321 A HA -0.123 4.195 4.320 -0.003 0.000 0.217 321 A C 1.921 179.470 177.584 -0.058 0.000 1.181 321 A CA 1.472 53.467 52.037 -0.070 0.000 0.623 321 A CB -0.892 18.070 19.000 -0.063 0.000 0.818 321 A HN 0.644 nan 8.150 nan 0.000 0.443 322 Y N -0.744 119.377 120.300 -0.298 0.000 2.242 322 Y HA -0.188 4.360 4.550 -0.003 0.000 0.291 322 Y C 1.880 177.727 175.900 -0.089 0.000 1.137 322 Y CA 1.781 59.730 58.100 -0.251 0.000 1.181 322 Y CB -0.174 38.050 38.460 -0.392 0.000 0.989 322 Y HN 0.283 nan 8.280 nan 0.000 0.527 323 F N -0.291 119.593 119.950 -0.110 0.000 2.146 323 F HA -0.160 4.365 4.527 -0.003 0.000 0.298 323 F C 2.525 178.399 175.800 0.122 0.000 1.096 323 F CA 1.590 59.540 58.000 -0.084 0.000 1.275 323 F CB -1.516 37.311 39.000 -0.288 0.000 1.008 323 F HN -0.081 nan 8.300 nan 0.000 0.480 324 T N -0.441 114.273 114.554 0.267 0.000 2.833 324 T HA -0.162 4.186 4.350 -0.003 0.000 0.269 324 T C 2.198 176.987 174.700 0.149 0.000 1.054 324 T CA 1.675 63.961 62.100 0.309 0.000 1.135 324 T CB -0.487 68.487 68.868 0.177 0.000 0.869 324 T HN 0.395 nan 8.240 nan 0.000 0.466 325 S N 1.418 117.132 115.700 0.023 0.000 2.489 325 S HA 0.054 4.522 4.470 -0.003 0.000 0.228 325 S C 1.896 176.443 174.600 -0.088 0.000 0.995 325 S CA 0.347 58.525 58.200 -0.038 0.000 0.934 325 S CB -0.662 62.504 63.200 -0.057 0.000 0.771 325 S HN 0.770 nan 8.310 nan 0.000 0.522 326 I N -2.689 117.806 120.570 -0.126 0.000 4.181 326 I HA 0.566 4.734 4.170 -0.003 0.000 0.331 326 I C 0.888 176.970 176.117 -0.059 0.000 1.312 326 I CA -0.000 61.220 61.300 -0.132 0.000 1.146 326 I CB -0.054 37.789 38.000 -0.262 0.000 1.074 326 I HN 0.360 nan 8.210 nan 0.000 0.402 327 G N 2.146 110.939 108.800 -0.013 0.000 2.690 327 G HA2 -0.136 3.822 3.960 -0.003 0.000 0.686 327 G HA3 -0.136 3.822 3.960 -0.003 0.000 0.686 327 G C -2.440 172.287 174.900 -0.290 0.000 1.277 327 G CA -0.401 44.613 45.100 -0.143 0.000 0.799 327 G HN 0.063 nan 8.290 nan 0.000 0.613 328 P HA -0.045 nan 4.420 nan 0.000 0.215 328 P C 1.574 178.700 177.300 -0.290 0.000 1.153 328 P CA 1.725 64.300 63.100 -0.875 0.000 0.853 328 P CB 0.161 31.271 31.700 -0.982 0.000 0.788 329 E N -0.271 119.798 120.200 -0.218 0.000 2.051 329 E HA -0.212 4.136 4.350 -0.003 0.000 0.192 329 E C 2.088 178.655 176.600 -0.055 0.000 0.991 329 E CA 1.143 57.475 56.400 -0.112 0.000 0.799 329 E CB -0.107 29.536 29.700 -0.095 0.000 0.748 329 E HN 0.082 nan 8.360 nan 0.000 0.449 330 R N -0.436 120.038 120.500 -0.044 0.000 2.092 330 R HA -0.048 4.290 4.340 -0.003 0.000 0.231 330 R C 2.480 178.811 176.300 0.052 0.000 1.119 330 R CA 1.611 57.714 56.100 0.004 0.000 0.970 330 R CB -0.335 29.962 30.300 -0.005 0.000 0.864 330 R HN 0.159 nan 8.270 nan 0.000 0.440 331 T N 1.784 116.375 114.554 0.062 0.000 2.720 331 T HA -0.140 4.208 4.350 -0.003 0.000 0.268 331 T C 1.680 176.424 174.700 0.074 0.000 1.037 331 T CA 1.055 63.211 62.100 0.093 0.000 1.144 331 T CB -0.206 68.745 68.868 0.138 0.000 0.864 331 T HN 0.061 nan 8.240 nan 0.000 0.444 332 L N 1.264 122.504 121.223 0.027 0.000 2.187 332 L HA 0.063 4.401 4.340 -0.003 0.000 0.213 332 L C 2.342 179.265 176.870 0.088 0.000 1.100 332 L CA 1.491 56.341 54.840 0.017 0.000 0.765 332 L CB -0.828 41.219 42.059 -0.021 0.000 0.904 332 L HN 0.323 nan 8.230 nan 0.000 0.437 333 G N -1.495 107.355 108.800 0.083 0.000 2.848 333 G HA2 -0.035 3.923 3.960 -0.003 0.000 0.208 333 G HA3 -0.035 3.923 3.960 -0.003 0.000 0.208 333 G C 1.253 176.221 174.900 0.114 0.000 1.152 333 G CA 0.180 45.330 45.100 0.084 0.000 0.789 333 G HN 0.420 nan 8.290 nan 0.000 0.531 334 L N -1.017 120.312 121.223 0.177 0.000 2.640 334 L HA 0.396 4.734 4.340 -0.003 0.000 0.230 334 L C 0.147 177.044 176.870 0.046 0.000 1.123 334 L CA -0.248 54.677 54.840 0.141 0.000 0.900 334 L CB 0.058 42.243 42.059 0.210 0.000 1.146 334 L HN 0.068 nan 8.230 nan 0.000 0.484 338 G N 3.009 111.831 108.800 0.037 0.000 2.187 338 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.261 338 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.261 338 G C -0.178 174.749 174.900 0.044 0.000 1.000 338 G CA 0.512 45.630 45.100 0.030 0.000 0.718 338 G HN 0.624 nan 8.290 nan 0.000 0.519 339 D N -0.114 120.325 120.400 0.066 0.000 2.469 339 D HA 0.473 5.111 4.640 -0.003 0.000 0.251 339 D C 1.507 177.855 176.300 0.081 0.000 1.173 339 D CA 0.239 54.295 54.000 0.093 0.000 0.882 339 D CB 0.701 41.602 40.800 0.169 0.000 1.129 339 D HN 0.157 nan 8.370 nan 0.000 0.549 340 T N 0.821 115.372 114.554 -0.004 0.000 3.129 340 T HA 0.006 4.354 4.350 -0.003 0.000 0.251 340 T C 1.374 176.040 174.700 -0.057 0.000 1.117 340 T CA 0.070 62.094 62.100 -0.126 0.000 1.034 340 T CB 0.184 68.966 68.868 -0.144 0.000 0.968 340 T HN 0.266 nan 8.240 nan 0.000 0.526 341 L N 0.152 121.394 121.223 0.032 0.000 2.467 341 L HA 0.472 4.810 4.340 -0.003 0.000 0.213 341 L C 0.005 176.880 176.870 0.009 0.000 1.053 341 L CA 0.428 55.257 54.840 -0.019 0.000 0.847 341 L CB 0.157 42.022 42.059 -0.322 0.000 1.075 341 L HN 0.273 nan 8.230 nan 0.000 0.479 342 H N 1.043 120.247 119.070 0.224 0.000 2.652 342 H HA 0.368 4.922 4.556 -0.003 0.000 0.298 342 H C -2.264 173.038 175.328 -0.044 0.000 1.076 342 H CA -2.206 53.887 56.048 0.074 0.000 1.360 342 H CB 0.408 30.183 29.762 0.022 0.000 1.421 342 H HN 0.104 nan 8.280 nan 0.000 0.464 343 P HA -0.026 nan 4.420 nan 0.000 0.272 343 P C -0.408 176.785 177.300 -0.177 0.000 1.223 343 P CA -0.405 62.461 63.100 -0.391 0.000 0.784 343 P CB 0.782 32.285 31.700 -0.328 0.000 0.923 344 N N 0.873 119.486 118.700 -0.145 0.000 2.566 344 N HA 0.264 5.002 4.740 -0.003 0.000 0.299 344 N C 1.111 176.564 175.510 -0.096 0.000 1.277 344 N CA -0.627 52.359 53.050 -0.107 0.000 0.965 344 N CB 0.150 38.609 38.487 -0.046 0.000 1.142 344 N HN 0.183 nan 8.380 nan 0.000 0.596 345 R N -0.994 119.459 120.500 -0.078 0.000 2.083 345 R HA -0.136 4.202 4.340 -0.003 0.000 0.237 345 R C 1.767 178.048 176.300 -0.032 0.000 1.137 345 R CA 1.846 57.911 56.100 -0.058 0.000 0.951 345 R CB -0.838 29.433 30.300 -0.050 0.000 0.851 345 R HN 0.688 nan 8.270 nan 0.000 0.434 346 A N 0.107 122.920 122.820 -0.011 0.000 1.877 346 A HA -0.077 4.241 4.320 -0.003 0.000 0.216 346 A C 2.395 179.997 177.584 0.030 0.000 1.186 346 A CA 1.754 53.803 52.037 0.021 0.000 0.620 346 A CB -1.341 17.686 19.000 0.045 0.000 0.822 346 A HN 0.601 nan 8.150 nan 0.000 0.443 347 G N -0.676 108.127 108.800 0.005 0.000 2.418 347 G HA2 0.026 3.984 3.960 -0.003 0.000 0.217 347 G HA3 0.026 3.984 3.960 -0.003 0.000 0.217 347 G C 1.723 176.611 174.900 -0.020 0.000 1.158 347 G CA 1.414 46.508 45.100 -0.009 0.000 0.771 347 G HN 0.813 nan 8.290 nan 0.000 0.545 348 A N 0.669 123.478 122.820 -0.018 0.000 1.933 348 A HA -0.083 4.235 4.320 -0.003 0.000 0.218 348 A C 2.096 179.721 177.584 0.068 0.000 1.175 348 A CA 2.008 54.078 52.037 0.055 0.000 0.628 348 A CB -0.471 18.557 19.000 0.046 0.000 0.814 348 A HN 0.399 nan 8.150 nan 0.000 0.444 349 D N 0.005 120.424 120.400 0.031 0.000 2.144 349 D HA -0.047 4.591 4.640 -0.003 0.000 0.200 349 D C 2.048 178.352 176.300 0.006 0.000 0.978 349 D CA 1.257 55.299 54.000 0.070 0.000 0.833 349 D CB -0.029 40.801 40.800 0.050 0.000 0.961 349 D HN 0.337 nan 8.370 nan 0.000 0.470 350 A N 0.791 123.566 122.820 -0.075 0.000 1.929 350 A HA -0.038 4.280 4.320 -0.003 0.000 0.216 350 A C 2.537 179.891 177.584 -0.384 0.000 1.176 350 A CA 0.528 52.411 52.037 -0.256 0.000 0.628 350 A CB -0.619 18.252 19.000 -0.215 0.000 0.816 350 A HN 0.292 nan 8.150 nan 0.000 0.444 351 L N -0.746 120.310 121.223 -0.278 0.000 2.046 351 L HA -0.194 4.144 4.340 -0.003 0.000 0.208 351 L C 3.103 179.616 176.870 -0.595 0.000 1.077 351 L CA 1.091 55.670 54.840 -0.435 0.000 0.747 351 L CB -0.523 41.332 42.059 -0.341 0.000 0.896 351 L HN 0.440 nan 8.230 nan 0.000 0.432 352 A N 0.002 122.634 122.820 -0.314 0.000 1.902 352 A HA -0.245 4.074 4.320 -0.003 0.000 0.217 352 A C 2.416 179.668 177.584 -0.555 0.000 1.181 352 A CA 1.731 53.644 52.037 -0.207 0.000 0.623 352 A CB -0.569 18.565 19.000 0.223 0.000 0.818 352 A HN 0.345 nan 8.150 nan 0.000 0.443 353 R N -0.286 119.695 120.500 -0.865 0.000 2.083 353 R HA -0.105 4.233 4.340 -0.003 0.000 0.237 353 R C 2.003 177.876 176.300 -0.711 0.000 1.137 353 R CA 1.764 57.121 56.100 -1.237 0.000 0.951 353 R CB -0.454 29.271 30.300 -0.958 0.000 0.851 353 R HN 0.513 nan 8.270 nan 0.000 0.434 354 L N 0.286 121.142 121.223 -0.612 0.000 2.046 354 L HA -0.156 4.182 4.340 -0.003 0.000 0.208 354 L C 2.771 179.349 176.870 -0.485 0.000 1.077 354 L CA 1.322 55.855 54.840 -0.512 0.000 0.747 354 L CB -0.616 41.129 42.059 -0.523 0.000 0.896 354 L HN 0.361 nan 8.230 nan 0.000 0.432 355 A N -0.192 122.274 122.820 -0.589 0.000 1.865 355 A HA -0.177 4.141 4.320 -0.003 0.000 0.217 355 A C 2.315 179.633 177.584 -0.444 0.000 1.191 355 A CA 2.107 53.794 52.037 -0.582 0.000 0.623 355 A CB -0.933 17.556 19.000 -0.852 0.000 0.826 355 A HN 0.194 nan 8.150 nan 0.000 0.444 356 V N 0.203 119.888 119.914 -0.382 0.000 2.427 356 V HA -0.290 3.828 4.120 -0.003 0.000 0.248 356 V C 2.713 178.663 176.094 -0.240 0.000 1.051 356 V CA 2.184 64.317 62.300 -0.278 0.000 1.048 356 V CB -0.854 30.917 31.823 -0.087 0.000 0.666 356 V HN 0.796 nan 8.190 nan 0.000 0.456 357 Q N 0.122 119.766 119.800 -0.260 0.000 2.135 357 Q HA -0.304 4.034 4.340 -0.003 0.000 0.204 357 Q C 2.206 178.092 176.000 -0.190 0.000 0.981 357 Q CA 2.201 57.887 55.803 -0.196 0.000 0.856 357 Q CB -0.050 28.554 28.738 -0.223 0.000 0.902 357 Q HN 0.669 nan 8.270 nan 0.000 0.425 358 E N 0.411 120.464 120.200 -0.246 0.000 2.107 358 E HA -0.108 4.240 4.350 -0.003 0.000 0.191 358 E C 1.913 178.372 176.600 -0.236 0.000 0.982 358 E CA 0.986 57.252 56.400 -0.224 0.000 0.809 358 E CB -0.289 29.260 29.700 -0.251 0.000 0.756 358 E HN 0.482 nan 8.360 nan 0.000 0.459 359 L N 0.229 121.249 121.223 -0.338 0.000 2.083 359 L HA -0.149 4.189 4.340 -0.003 0.000 0.209 359 L C 2.400 179.130 176.870 -0.232 0.000 1.083 359 L CA 1.398 55.973 54.840 -0.442 0.000 0.752 359 L CB -0.308 41.194 42.059 -0.928 0.000 0.899 359 L HN 0.085 nan 8.230 nan 0.000 0.433 360 K N -0.362 119.959 120.400 -0.132 0.000 2.103 360 K HA -0.157 4.161 4.320 -0.003 0.000 0.204 360 K C 2.228 178.807 176.600 -0.035 0.000 1.052 360 K CA 0.811 57.085 56.287 -0.022 0.000 0.945 360 K CB -0.146 32.358 32.500 0.007 0.000 0.722 360 K HN 0.166 nan 8.250 nan 0.000 0.443 361 R N 1.569 122.029 120.500 -0.067 0.000 2.120 361 R HA -0.146 4.192 4.340 -0.003 0.000 0.234 361 R C 1.682 177.960 176.300 -0.037 0.000 1.123 361 R CA 1.477 57.546 56.100 -0.051 0.000 0.975 361 R CB 0.096 30.355 30.300 -0.068 0.000 0.866 361 R HN 0.286 nan 8.270 nan 0.000 0.446 362 Q N -0.943 118.824 119.800 -0.056 0.000 2.451 362 Q HA 0.088 4.427 4.340 -0.003 0.000 0.206 362 Q C 0.641 176.640 176.000 -0.002 0.000 0.947 362 Q CA 0.499 56.286 55.803 -0.027 0.000 0.937 362 Q CB 0.754 29.466 28.738 -0.043 0.000 1.025 362 Q HN 0.611 nan 8.270 nan 0.000 0.511 363 G N 2.057 110.855 108.800 -0.004 0.000 2.221 363 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.265 363 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.265 363 G C 0.055 174.981 174.900 0.043 0.000 1.041 363 G CA -0.077 45.043 45.100 0.034 0.000 0.807 363 G HN 0.343 nan 8.290 nan 0.000 0.502 364 I N 1.188 121.746 120.570 -0.022 0.000 2.533 364 I HA 0.325 4.493 4.170 -0.003 0.000 0.284 364 I C 1.463 177.682 176.117 0.169 0.000 1.109 364 I CA 0.106 61.358 61.300 -0.080 0.000 1.412 364 I CB 0.846 38.581 38.000 -0.442 0.000 1.396 364 I HN 0.445 nan 8.210 nan 0.000 0.543 365 A N 5.368 128.316 122.820 0.214 0.000 2.583 365 A HA 0.295 4.613 4.320 -0.003 0.000 0.249 365 A C 1.342 179.143 177.584 0.361 0.000 1.035 365 A CA 0.879 53.079 52.037 0.272 0.000 0.777 365 A CB -0.557 18.608 19.000 0.274 0.000 0.942 365 A HN 1.260 nan 8.150 nan 0.000 0.516 366 G N 1.293 110.214 108.800 0.201 0.000 2.232 366 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.226 366 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.226 366 G C 0.041 174.891 174.900 -0.084 0.000 0.996 366 G CA 0.258 45.421 45.100 0.106 0.000 0.626 366 G HN 0.778 nan 8.290 nan 0.000 0.509 367 F N 0.000 120.062 119.950 0.187 0.000 2.286 367 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 367 F CA 0.000 58.056 58.000 0.094 0.000 1.383 367 F CB 0.000 38.976 39.000 -0.040 0.000 1.145 367 F HN 0.000 nan 8.300 nan 0.000 0.574