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 1nw4_1_B DATA FIRST_RESID 3 DATA SEQUENCE NLLRHLKISK EQITPVVLVV GDPGRVDKIK VVCDSYVDLA YNREYKSVEC DATA SEQUENCE HYKGQKFLCV SHGVGSAGCA VCFEELCQNG AKVIIRAGSC GSLQPDLIKR DATA SEQUENCE GDICICNAAV REDRVSHLLI HGDFPAVGDF DVYDTLNKCA QELNVPVFNG DATA SEQUENCE ISVSSDMYYP NKIIPSRLED YSKANAAVVE MELATLMVIG TLRKVKTGGI DATA SEQUENCE LIVDGCPFKW DEGDFDNNLV PHQLENMIKI ALGACAKLAT KYA 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.512 175.510 0.004 0.000 1.280 3 N CA 0.000 53.052 53.050 0.003 0.000 0.885 3 N CB 0.000 38.488 38.487 0.002 0.000 1.341 4 L N 1.110 122.334 121.223 0.000 0.000 2.342 4 L HA 0.569 4.909 4.340 -0.000 0.000 0.271 4 L C 0.140 177.007 176.870 -0.004 0.000 1.008 4 L CA -0.955 53.886 54.840 0.001 0.000 0.818 4 L CB 1.602 43.662 42.059 0.001 0.000 1.296 4 L HN 0.307 nan 8.230 nan 0.000 0.427 5 L N 2.143 123.366 121.223 0.001 0.000 2.456 5 L HA 0.184 4.524 4.340 -0.000 0.000 0.272 5 L C 1.579 178.439 176.870 -0.015 0.000 1.189 5 L CA -0.162 54.679 54.840 0.001 0.000 0.846 5 L CB 0.437 42.498 42.059 0.004 0.000 1.111 5 L HN 0.690 nan 8.230 nan 0.000 0.475 6 R N 1.073 121.560 120.500 -0.023 0.000 2.112 6 R HA -0.228 4.112 4.340 -0.000 0.000 0.242 6 R C 1.621 177.759 176.300 -0.271 0.000 1.137 6 R CA 2.107 58.124 56.100 -0.139 0.000 0.944 6 R CB -0.244 29.965 30.300 -0.151 0.000 0.857 6 R HN 0.677 nan 8.270 nan 0.000 0.435 7 H N -1.101 117.923 119.070 -0.076 0.000 2.506 7 H HA 0.159 4.715 4.556 -0.000 0.000 0.289 7 H C 1.809 177.091 175.328 -0.077 0.000 1.009 7 H CA 0.427 56.428 56.048 -0.079 0.000 1.303 7 H CB 0.124 29.755 29.762 -0.219 0.000 1.453 7 H HN 0.017 nan 8.280 nan 0.000 0.526 8 L N 0.399 121.603 121.223 -0.033 0.000 2.376 8 L HA -0.031 4.309 4.340 -0.000 0.000 0.219 8 L C 0.283 177.193 176.870 0.067 0.000 1.133 8 L CA 0.351 55.197 54.840 0.010 0.000 0.816 8 L CB -0.092 41.949 42.059 -0.029 0.000 0.933 8 L HN 0.147 nan 8.230 nan 0.000 0.449 9 K N 1.458 121.882 120.400 0.039 0.000 3.077 9 K HA -0.184 4.136 4.320 -0.000 0.000 0.264 9 K C -0.291 176.333 176.600 0.039 0.000 1.008 9 K CA 0.948 57.255 56.287 0.035 0.000 0.740 9 K CB -2.075 30.455 32.500 0.050 0.000 1.273 9 K HN 0.596 nan 8.250 nan 0.000 0.477 10 I N -3.597 116.992 120.570 0.031 0.000 3.145 10 I HA 0.582 4.752 4.170 -0.000 0.000 0.313 10 I C 0.456 176.585 176.117 0.021 0.000 1.122 10 I CA -1.060 60.258 61.300 0.031 0.000 0.987 10 I CB 2.378 40.399 38.000 0.035 0.000 1.236 10 I HN 0.045 nan 8.210 nan 0.000 0.453 11 S N 0.991 116.703 115.700 0.020 0.000 2.690 11 S HA 0.344 4.814 4.470 -0.000 0.000 0.291 11 S C 0.720 175.329 174.600 0.015 0.000 1.138 11 S CA -0.682 57.527 58.200 0.016 0.000 1.013 11 S CB 1.999 65.209 63.200 0.015 0.000 1.053 11 S HN 0.902 nan 8.310 nan 0.000 0.539 12 K N 0.975 121.382 120.400 0.013 0.000 2.074 12 K HA -0.180 4.140 4.320 -0.000 0.000 0.209 12 K C 1.660 178.268 176.600 0.014 0.000 1.048 12 K CA 1.902 58.196 56.287 0.012 0.000 0.926 12 K CB -0.312 32.194 32.500 0.010 0.000 0.713 12 K HN 0.816 nan 8.250 nan 0.000 0.444 13 E N 0.460 120.669 120.200 0.015 0.000 2.338 13 E HA -0.210 4.139 4.350 -0.000 0.000 0.197 13 E C 1.386 177.998 176.600 0.020 0.000 1.007 13 E CA 1.059 57.470 56.400 0.017 0.000 0.849 13 E CB -0.218 29.492 29.700 0.017 0.000 0.774 13 E HN 0.545 nan 8.360 nan 0.000 0.506 14 Q N 0.334 120.146 119.800 0.020 0.000 2.403 14 Q HA 0.215 4.555 4.340 -0.000 0.000 0.203 14 Q C 0.444 176.456 176.000 0.020 0.000 0.932 14 Q CA 0.008 55.824 55.803 0.022 0.000 0.945 14 Q CB 0.306 29.058 28.738 0.024 0.000 1.045 14 Q HN 0.290 nan 8.270 nan 0.000 0.511 15 I N 2.254 122.835 120.570 0.017 0.000 2.352 15 I HA 0.056 4.226 4.170 -0.000 0.000 0.290 15 I C 0.587 176.711 176.117 0.012 0.000 1.036 15 I CA -0.403 60.906 61.300 0.014 0.000 1.336 15 I CB 1.151 39.156 38.000 0.008 0.000 1.407 15 I HN 0.022 nan 8.210 nan 0.000 0.497 16 T N 4.107 118.672 114.554 0.017 0.000 2.913 16 T HA 0.264 4.613 4.350 -0.000 0.000 0.287 16 T C -1.315 173.374 174.700 -0.017 0.000 1.008 16 T CA -1.720 60.393 62.100 0.023 0.000 1.067 16 T CB 1.390 70.295 68.868 0.062 0.000 0.996 16 T HN 0.420 nan 8.240 nan 0.000 0.513 17 P HA -0.044 nan 4.420 nan 0.000 0.218 17 P C 0.198 177.344 177.300 -0.257 0.000 1.148 17 P CA 0.569 63.555 63.100 -0.191 0.000 0.822 17 P CB 0.030 31.591 31.700 -0.232 0.000 0.784 18 V N 1.037 120.876 119.914 -0.125 0.000 2.417 18 V HA 0.286 4.406 4.120 -0.000 0.000 0.291 18 V C 0.149 176.223 176.094 -0.033 0.000 1.024 18 V CA -0.691 61.540 62.300 -0.114 0.000 0.861 18 V CB 2.236 34.016 31.823 -0.071 0.000 0.985 18 V HN -0.239 nan 8.190 nan 0.000 0.436 19 V N 5.679 125.544 119.914 -0.083 0.000 2.656 19 V HA 0.508 4.628 4.120 -0.000 0.000 0.307 19 V C -0.707 175.335 176.094 -0.087 0.000 1.051 19 V CA -0.723 61.555 62.300 -0.037 0.000 0.893 19 V CB 2.015 33.820 31.823 -0.029 0.000 0.999 19 V HN 0.666 nan 8.190 nan 0.000 0.426 20 L N 6.561 127.754 121.223 -0.050 0.000 2.287 20 L HA 0.771 5.111 4.340 -0.000 0.000 0.287 20 L C -0.316 176.533 176.870 -0.036 0.000 1.022 20 L CA -0.136 54.654 54.840 -0.083 0.000 0.814 20 L CB 1.591 43.594 42.059 -0.093 0.000 1.217 20 L HN 0.599 nan 8.230 nan 0.000 0.420 21 V N 4.032 123.921 119.914 -0.041 0.000 2.459 21 V HA 0.862 4.982 4.120 -0.000 0.000 0.295 21 V C -0.323 175.706 176.094 -0.108 0.000 1.029 21 V CA -0.582 61.713 62.300 -0.007 0.000 0.874 21 V CB 1.386 33.301 31.823 0.153 0.000 0.985 21 V HN 0.521 nan 8.190 nan 0.000 0.438 22 V N 3.371 123.137 119.914 -0.247 0.000 3.126 22 V HA 0.751 4.871 4.120 -0.000 0.000 0.314 22 V C 1.265 176.967 176.094 -0.652 0.000 1.138 22 V CA 0.317 62.430 62.300 -0.312 0.000 1.034 22 V CB 1.809 33.533 31.823 -0.165 0.000 1.075 22 V HN 0.978 nan 8.190 nan 0.000 0.442 23 G N 0.189 108.749 108.800 -0.400 0.000 2.473 23 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.212 23 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.212 23 G C 0.315 175.158 174.900 -0.095 0.000 1.211 23 G CA 0.504 45.478 45.100 -0.210 0.000 0.813 23 G HN 0.699 nan 8.290 nan 0.000 0.541 24 D N 1.183 121.540 120.400 -0.071 0.000 2.343 24 D HA 0.201 4.841 4.640 -0.000 0.000 0.255 24 D C -0.930 175.319 176.300 -0.085 0.000 1.187 24 D CA -2.293 51.672 54.000 -0.058 0.000 0.875 24 D CB 1.760 42.534 40.800 -0.043 0.000 1.136 24 D HN 0.052 nan 8.370 nan 0.000 0.469 25 P HA -0.048 nan 4.420 nan 0.000 0.225 25 P C 1.102 178.299 177.300 -0.172 0.000 1.148 25 P CA 0.629 63.645 63.100 -0.141 0.000 0.779 25 P CB 0.202 31.834 31.700 -0.112 0.000 0.780 26 G N -0.098 108.639 108.800 -0.106 0.000 2.813 26 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.209 26 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.209 26 G C 1.777 176.617 174.900 -0.099 0.000 1.150 26 G CA 0.009 45.051 45.100 -0.097 0.000 0.785 26 G HN 0.190 nan 8.290 nan 0.000 0.535 27 R N 0.008 120.448 120.500 -0.100 0.000 2.223 27 R HA 0.198 4.538 4.340 -0.000 0.000 0.198 27 R C 2.168 178.400 176.300 -0.113 0.000 0.984 27 R CA 0.498 56.542 56.100 -0.093 0.000 1.018 27 R CB -0.405 29.847 30.300 -0.080 0.000 0.945 27 R HN 0.146 nan 8.270 nan 0.000 0.479 28 V N 0.940 120.771 119.914 -0.138 0.000 2.667 28 V HA -0.142 3.977 4.120 -0.000 0.000 0.252 28 V C 1.263 177.244 176.094 -0.188 0.000 1.065 28 V CA 1.885 64.095 62.300 -0.150 0.000 1.083 28 V CB -0.308 31.419 31.823 -0.160 0.000 0.692 28 V HN 0.295 nan 8.190 nan 0.000 0.468 29 D N 0.259 120.539 120.400 -0.201 0.000 2.162 29 D HA -0.097 4.543 4.640 -0.000 0.000 0.203 29 D C 2.158 178.336 176.300 -0.203 0.000 0.967 29 D CA 0.925 54.784 54.000 -0.236 0.000 0.840 29 D CB -0.052 40.630 40.800 -0.196 0.000 0.972 29 D HN 0.414 nan 8.370 nan 0.000 0.482 30 K N 0.335 120.651 120.400 -0.140 0.000 2.283 30 K HA 0.016 4.336 4.320 -0.000 0.000 0.202 30 K C 2.117 178.657 176.600 -0.100 0.000 1.048 30 K CA 0.470 56.695 56.287 -0.103 0.000 0.948 30 K CB 0.280 32.735 32.500 -0.075 0.000 0.742 30 K HN 0.189 nan 8.250 nan 0.000 0.458 31 I N 1.487 121.987 120.570 -0.117 0.000 2.585 31 I HA -0.201 3.969 4.170 -0.000 0.000 0.254 31 I C 2.238 178.288 176.117 -0.112 0.000 1.129 31 I CA 0.778 62.018 61.300 -0.100 0.000 1.455 31 I CB -0.134 37.813 38.000 -0.087 0.000 1.111 31 I HN 0.120 nan 8.210 nan 0.000 0.433 32 K N 1.187 121.475 120.400 -0.186 0.000 2.147 32 K HA -0.085 4.235 4.320 -0.000 0.000 0.205 32 K C 1.718 178.243 176.600 -0.126 0.000 1.049 32 K CA 1.318 57.462 56.287 -0.237 0.000 0.936 32 K CB -0.594 31.549 32.500 -0.593 0.000 0.722 32 K HN 0.139 nan 8.250 nan 0.000 0.446 33 V N 2.195 122.024 119.914 -0.143 0.000 2.970 33 V HA -0.123 3.997 4.120 -0.000 0.000 0.260 33 V C 2.142 178.270 176.094 0.056 0.000 1.100 33 V CA 1.300 63.605 62.300 0.009 0.000 1.122 33 V CB 0.166 31.975 31.823 -0.025 0.000 0.721 33 V HN 0.461 nan 8.190 nan 0.000 0.483 34 V N -4.364 115.562 119.914 0.020 0.000 3.647 34 V HA 0.248 4.368 4.120 -0.000 0.000 0.279 34 V C 0.862 177.001 176.094 0.076 0.000 1.314 34 V CA -0.515 61.807 62.300 0.037 0.000 1.125 34 V CB -0.963 30.857 31.823 -0.006 0.000 0.907 34 V HN 0.406 nan 8.190 nan 0.000 0.434 35 C N 1.240 120.597 119.300 0.096 0.000 2.347 35 C HA 0.372 4.832 4.460 -0.000 0.000 0.366 35 C C 1.902 177.027 174.990 0.226 0.000 1.241 35 C CA -0.096 59.028 59.018 0.177 0.000 2.360 35 C CB 1.300 29.105 27.740 0.108 0.000 2.290 35 C HN 0.546 nan 8.230 nan 0.000 0.587 36 D N 0.491 121.046 120.400 0.258 0.000 2.117 36 D HA -0.045 4.595 4.640 -0.000 0.000 0.197 36 D C 0.741 177.115 176.300 0.123 0.000 0.987 36 D CA 1.763 55.858 54.000 0.158 0.000 0.829 36 D CB 0.050 40.918 40.800 0.114 0.000 0.961 36 D HN 0.752 nan 8.370 nan 0.000 0.460 37 S N -1.464 114.338 115.700 0.170 0.000 2.587 37 S HA 0.550 5.020 4.470 -0.000 0.000 0.269 37 S C -1.168 173.576 174.600 0.240 0.000 1.154 37 S CA -1.083 57.188 58.200 0.118 0.000 0.824 37 S CB 1.781 65.006 63.200 0.041 0.000 1.118 37 S HN 0.258 nan 8.310 nan 0.000 0.462 38 Y N -2.063 118.316 120.300 0.131 0.000 2.689 38 Y HA 0.886 5.436 4.550 -0.000 0.000 0.333 38 Y C -1.698 174.222 175.900 0.033 0.000 1.190 38 Y CA -1.540 56.553 58.100 -0.013 0.000 1.063 38 Y CB 1.024 39.445 38.460 -0.065 0.000 1.294 38 Y HN 0.608 nan 8.280 nan 0.000 0.466 39 V N 2.255 122.289 119.914 0.199 0.000 2.555 39 V HA 0.203 4.323 4.120 -0.000 0.000 0.283 39 V C -1.300 174.883 176.094 0.148 0.000 1.020 39 V CA -0.964 61.419 62.300 0.139 0.000 0.883 39 V CB 1.146 33.028 31.823 0.097 0.000 1.030 39 V HN 0.786 nan 8.190 nan 0.000 0.448 40 D N 3.999 124.513 120.400 0.190 0.000 2.493 40 D HA 0.167 4.806 4.640 -0.000 0.000 0.240 40 D C 0.825 177.169 176.300 0.074 0.000 1.142 40 D CA 0.392 54.458 54.000 0.110 0.000 0.872 40 D CB 1.956 42.821 40.800 0.109 0.000 1.173 40 D HN 0.369 nan 8.370 nan 0.000 0.467 41 L N 0.824 122.079 121.223 0.055 0.000 2.435 41 L HA 0.367 4.707 4.340 -0.000 0.000 0.195 41 L C 0.914 177.824 176.870 0.067 0.000 1.072 41 L CA 0.328 55.201 54.840 0.054 0.000 0.833 41 L CB 0.039 42.123 42.059 0.042 0.000 1.081 41 L HN 0.437 nan 8.230 nan 0.000 0.485 42 A N -1.316 121.554 122.820 0.084 0.000 2.586 42 A HA 0.545 4.865 4.320 -0.000 0.000 0.291 42 A C -2.162 175.544 177.584 0.203 0.000 1.062 42 A CA -0.300 51.812 52.037 0.125 0.000 0.666 42 A CB 1.023 20.088 19.000 0.108 0.000 1.281 42 A HN 0.119 nan 8.150 nan 0.000 0.421 43 Y N 1.910 122.243 120.300 0.054 0.000 2.287 43 Y HA 0.475 5.025 4.550 -0.000 0.000 0.325 43 Y C -1.052 174.887 175.900 0.065 0.000 1.139 43 Y CA -0.563 57.572 58.100 0.058 0.000 1.167 43 Y CB 1.035 39.514 38.460 0.032 0.000 1.158 43 Y HN 0.858 nan 8.280 nan 0.000 0.434 44 N N 6.354 125.231 118.700 0.294 0.000 2.295 44 N HA 0.473 5.213 4.740 -0.000 0.000 0.293 44 N C -0.425 175.166 175.510 0.135 0.000 1.040 44 N CA -0.105 53.012 53.050 0.112 0.000 0.840 44 N CB 1.715 40.295 38.487 0.156 0.000 1.468 44 N HN 0.958 nan 8.380 nan 0.000 0.478 45 R N 0.212 120.687 120.500 -0.040 0.000 3.853 45 R HA -0.234 4.106 4.340 -0.000 0.000 0.440 45 R C 0.612 176.856 176.300 -0.094 0.000 0.241 45 R CA 2.196 58.258 56.100 -0.064 0.000 1.395 45 R CB -0.987 29.332 30.300 0.033 0.000 0.984 45 R HN 0.783 nan 8.270 nan 0.000 0.570 46 E N 1.506 121.553 120.200 -0.255 0.000 2.463 46 E HA 0.006 4.356 4.350 -0.000 0.000 0.193 46 E C -0.401 176.081 176.600 -0.197 0.000 1.041 46 E CA 0.592 56.862 56.400 -0.217 0.000 0.879 46 E CB 0.223 29.716 29.700 -0.344 0.000 0.997 46 E HN 0.505 nan 8.360 nan 0.000 0.478 47 Y N 1.878 122.314 120.300 0.226 0.000 2.385 47 Y HA 0.360 4.910 4.550 -0.000 0.000 0.341 47 Y C 0.297 176.319 175.900 0.203 0.000 0.965 47 Y CA -0.810 57.394 58.100 0.173 0.000 1.180 47 Y CB 1.123 39.668 38.460 0.142 0.000 1.139 47 Y HN -0.182 nan 8.280 nan 0.000 0.502 48 K N 2.522 123.001 120.400 0.131 0.000 2.307 48 K HA 0.569 4.889 4.320 -0.000 0.000 0.263 48 K C -1.045 175.542 176.600 -0.021 0.000 0.973 48 K CA -0.396 55.836 56.287 -0.092 0.000 0.846 48 K CB 0.859 33.035 32.500 -0.540 0.000 1.100 48 K HN 0.583 nan 8.250 nan 0.000 0.438 49 S N 2.382 118.094 115.700 0.020 0.000 2.454 49 S HA 0.569 5.039 4.470 -0.000 0.000 0.306 49 S C -1.112 173.485 174.600 -0.006 0.000 1.100 49 S CA -0.759 57.455 58.200 0.022 0.000 1.087 49 S CB 1.731 64.965 63.200 0.056 0.000 1.019 49 S HN 0.384 nan 8.310 nan 0.000 0.480 50 V N 2.265 122.167 119.914 -0.020 0.000 2.808 50 V HA 0.384 4.504 4.120 -0.000 0.000 0.308 50 V C -0.397 175.669 176.094 -0.046 0.000 1.099 50 V CA -0.852 61.431 62.300 -0.029 0.000 0.920 50 V CB 2.035 33.812 31.823 -0.076 0.000 1.014 50 V HN 0.911 nan 8.190 nan 0.000 0.425 51 E N 2.759 122.918 120.200 -0.068 0.000 2.089 51 E HA 0.335 4.685 4.350 -0.000 0.000 0.284 51 E C -0.941 175.430 176.600 -0.382 0.000 1.023 51 E CA -0.377 55.911 56.400 -0.185 0.000 0.819 51 E CB 0.801 30.403 29.700 -0.163 0.000 1.076 51 E HN 0.802 nan 8.360 nan 0.000 0.396 52 C N 4.763 123.783 119.300 -0.466 0.000 2.401 52 C HA 0.398 4.858 4.460 -0.000 0.000 0.365 52 C C -0.252 174.213 174.990 -0.875 0.000 1.250 52 C CA -0.782 57.890 59.018 -0.578 0.000 2.131 52 C CB 0.115 27.576 27.740 -0.465 0.000 2.445 52 C HN 0.694 nan 8.230 nan 0.000 0.550 53 H N 1.681 120.602 119.070 -0.249 0.000 2.539 53 H HA 0.440 4.996 4.556 -0.000 0.000 0.332 53 H C -1.263 174.050 175.328 -0.026 0.000 1.031 53 H CA -0.111 55.830 56.048 -0.179 0.000 1.206 53 H CB 1.221 30.934 29.762 -0.082 0.000 1.446 53 H HN 0.747 nan 8.280 nan 0.000 0.496 54 Y N 2.356 122.605 120.300 -0.085 0.000 2.358 54 Y HA 0.127 4.677 4.550 -0.000 0.000 0.324 54 Y C -0.182 175.779 175.900 0.101 0.000 1.123 54 Y CA -1.153 56.974 58.100 0.045 0.000 1.067 54 Y CB 0.887 39.434 38.460 0.145 0.000 1.230 54 Y HN 0.652 nan 8.280 nan 0.000 0.429 55 K N 4.484 124.707 120.400 -0.294 0.000 3.148 55 K HA -0.228 4.092 4.320 -0.000 0.000 0.267 55 K C 0.894 177.461 176.600 -0.055 0.000 0.996 55 K CA 1.070 57.215 56.287 -0.237 0.000 0.737 55 K CB -1.673 30.632 32.500 -0.324 0.000 1.308 55 K HN 1.470 nan 8.250 nan 0.000 0.470 56 G N -0.534 108.254 108.800 -0.021 0.000 2.189 56 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.267 56 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.267 56 G C -0.017 174.917 174.900 0.057 0.000 0.975 56 G CA 0.931 46.037 45.100 0.009 0.000 0.644 56 G HN 0.388 nan 8.290 nan 0.000 0.537 57 Q N -0.005 119.856 119.800 0.101 0.000 2.266 57 Q HA 0.724 5.064 4.340 -0.000 0.000 0.261 57 Q C -0.025 176.019 176.000 0.074 0.000 0.985 57 Q CA -0.280 55.614 55.803 0.153 0.000 0.873 57 Q CB 1.082 29.991 28.738 0.284 0.000 1.306 57 Q HN 0.359 nan 8.270 nan 0.000 0.447 58 K N 2.400 122.849 120.400 0.081 0.000 2.244 58 K HA 0.651 4.971 4.320 -0.000 0.000 0.260 58 K C -1.216 175.387 176.600 0.005 0.000 0.951 58 K CA -0.589 55.661 56.287 -0.060 0.000 0.826 58 K CB 1.089 33.627 32.500 0.065 0.000 1.108 58 K HN 0.540 nan 8.250 nan 0.000 0.433 59 F N 0.042 119.981 119.950 -0.018 0.000 2.650 59 F HA 0.407 4.934 4.527 -0.000 0.000 0.310 59 F C -1.179 174.586 175.800 -0.059 0.000 1.112 59 F CA -1.433 56.550 58.000 -0.030 0.000 0.986 59 F CB 0.442 39.433 39.000 -0.015 0.000 1.285 59 F HN 0.176 nan 8.300 nan 0.000 0.440 60 L N 2.068 123.402 121.223 0.186 0.000 2.453 60 L HA 0.473 4.813 4.340 -0.000 0.000 0.261 60 L C -0.078 176.884 176.870 0.154 0.000 1.179 60 L CA -0.667 54.233 54.840 0.100 0.000 0.813 60 L CB 1.206 43.299 42.059 0.056 0.000 1.110 60 L HN 0.941 nan 8.230 nan 0.000 0.466 61 C N 3.232 122.578 119.300 0.077 0.000 2.383 61 C HA 0.702 5.162 4.460 -0.000 0.000 0.330 61 C C -0.369 174.629 174.990 0.014 0.000 1.168 61 C CA -0.338 58.711 59.018 0.051 0.000 1.374 61 C CB 0.249 28.006 27.740 0.028 0.000 2.014 61 C HN 0.537 nan 8.230 nan 0.000 0.439 62 V N 6.155 126.086 119.914 0.028 0.000 2.604 62 V HA 0.632 4.751 4.120 -0.000 0.000 0.305 62 V C 0.339 176.460 176.094 0.045 0.000 1.043 62 V CA -0.352 61.981 62.300 0.055 0.000 0.888 62 V CB 2.186 34.074 31.823 0.109 0.000 0.995 62 V HN 0.945 nan 8.190 nan 0.000 0.429 63 S N 1.765 117.491 115.700 0.044 0.000 2.584 63 S HA 0.392 4.862 4.470 -0.000 0.000 0.273 63 S C 0.468 175.171 174.600 0.172 0.000 1.311 63 S CA -0.286 57.906 58.200 -0.013 0.000 1.034 63 S CB 0.408 63.581 63.200 -0.044 0.000 0.939 63 S HN 1.056 nan 8.310 nan 0.000 0.513 64 H N -0.109 119.062 119.070 0.168 0.000 3.058 64 H HA 0.458 5.014 4.556 -0.000 0.000 0.266 64 H C 0.869 176.207 175.328 0.017 0.000 1.135 64 H CA -0.595 55.563 56.048 0.184 0.000 1.174 64 H CB -0.319 29.536 29.762 0.155 0.000 1.581 64 H HN 1.066 nan 8.280 nan 0.000 0.553 65 G N 1.387 110.316 108.800 0.214 0.000 2.880 65 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.617 65 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.617 65 G C -0.477 174.514 174.900 0.152 0.000 1.493 65 G CA -0.237 44.907 45.100 0.073 0.000 0.916 65 G HN 0.281 nan 8.290 nan 0.000 0.553 66 V N 1.743 121.678 119.914 0.036 0.000 2.583 66 V HA 0.674 4.794 4.120 -0.000 0.000 0.287 66 V C 1.252 177.329 176.094 -0.029 0.000 1.051 66 V CA 1.416 63.724 62.300 0.013 0.000 1.010 66 V CB 0.427 32.232 31.823 -0.031 0.000 0.988 66 V HN 2.735 nan 8.190 nan 0.000 0.478 67 G N 3.529 112.305 108.800 -0.039 0.000 2.770 67 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.686 67 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.686 67 G C 0.431 175.267 174.900 -0.106 0.000 1.180 67 G CA -0.051 45.019 45.100 -0.051 0.000 0.767 67 G HN 1.179 nan 8.290 nan 0.000 0.646 68 S N 0.864 116.517 115.700 -0.078 0.000 2.355 68 S HA 0.107 4.577 4.470 -0.000 0.000 0.222 68 S C 2.796 177.321 174.600 -0.126 0.000 1.031 68 S CA 2.055 60.195 58.200 -0.099 0.000 0.993 68 S CB -0.469 62.712 63.200 -0.031 0.000 0.859 68 S HN 2.276 nan 8.310 nan 0.000 0.453 69 A N 2.006 124.777 122.820 -0.082 0.000 1.940 69 A HA 0.156 4.476 4.320 -0.000 0.000 0.219 69 A C 2.378 179.893 177.584 -0.114 0.000 1.176 69 A CA 1.743 53.732 52.037 -0.081 0.000 0.631 69 A CB -1.717 17.256 19.000 -0.045 0.000 0.814 69 A HN 0.665 nan 8.150 nan 0.000 0.446 70 G N -0.604 108.132 108.800 -0.106 0.000 2.394 70 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.215 70 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.215 70 G C 1.752 176.576 174.900 -0.128 0.000 1.165 70 G CA 1.420 46.477 45.100 -0.072 0.000 0.784 70 G HN 0.988 nan 8.290 nan 0.000 0.535 71 C N 0.231 119.342 119.300 -0.315 0.000 2.448 71 C HA 0.510 4.970 4.460 -0.000 0.000 0.280 71 C C 3.105 177.448 174.990 -1.078 0.000 1.398 71 C CA 0.589 59.172 59.018 -0.725 0.000 1.774 71 C CB -0.933 26.197 27.740 -1.017 0.000 1.888 71 C HN 0.454 nan 8.230 nan 0.000 0.519 72 A N 1.181 123.666 122.820 -0.558 0.000 1.930 72 A HA 0.050 4.370 4.320 -0.000 0.000 0.217 72 A C 2.421 179.848 177.584 -0.262 0.000 1.175 72 A CA 1.915 53.747 52.037 -0.341 0.000 0.627 72 A CB -0.844 18.062 19.000 -0.157 0.000 0.815 72 A HN 0.479 nan 8.150 nan 0.000 0.443 73 V N -0.828 118.922 119.914 -0.274 0.000 2.407 73 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 73 V C 2.711 178.617 176.094 -0.314 0.000 1.055 73 V CA 1.982 64.103 62.300 -0.299 0.000 1.049 73 V CB -0.925 30.635 31.823 -0.437 0.000 0.662 73 V HN 0.833 nan 8.190 nan 0.000 0.455 74 C N -0.240 118.846 119.300 -0.356 0.000 2.446 74 C HA -0.140 4.320 4.460 -0.000 0.000 0.277 74 C C 2.567 177.592 174.990 0.058 0.000 1.275 74 C CA 0.872 59.735 59.018 -0.258 0.000 1.727 74 C CB -1.215 26.452 27.740 -0.123 0.000 2.010 74 C HN 0.586 nan 8.230 nan 0.000 0.486 75 F N 0.561 120.489 119.950 -0.038 0.000 2.259 75 F HA -0.045 4.482 4.527 -0.000 0.000 0.298 75 F C 2.706 178.484 175.800 -0.037 0.000 1.088 75 F CA 0.678 58.665 58.000 -0.022 0.000 1.358 75 F CB -0.384 38.609 39.000 -0.011 0.000 1.040 75 F HN 0.236 nan 8.300 nan 0.000 0.505 76 E N 0.904 121.173 120.200 0.116 0.000 2.072 76 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 76 E C 1.877 178.493 176.600 0.027 0.000 0.985 76 E CA 1.040 57.468 56.400 0.047 0.000 0.801 76 E CB -0.338 29.360 29.700 -0.004 0.000 0.750 76 E HN 0.540 nan 8.360 nan 0.000 0.452 77 E N 0.286 120.489 120.200 0.006 0.000 2.208 77 E HA -0.061 4.289 4.350 -0.000 0.000 0.193 77 E C 2.200 178.811 176.600 0.017 0.000 0.988 77 E CA 0.308 56.709 56.400 0.002 0.000 0.828 77 E CB 0.092 29.778 29.700 -0.024 0.000 0.763 77 E HN 0.171 nan 8.360 nan 0.000 0.478 78 L N -0.150 121.098 121.223 0.042 0.000 2.049 78 L HA -0.140 4.200 4.340 -0.000 0.000 0.203 78 L C 2.477 179.358 176.870 0.019 0.000 1.074 78 L CA 0.620 55.483 54.840 0.038 0.000 0.749 78 L CB -0.253 41.847 42.059 0.068 0.000 0.907 78 L HN 0.280 nan 8.230 nan 0.000 0.439 79 C N -0.444 118.874 119.300 0.029 0.000 2.422 79 C HA -0.154 4.306 4.460 -0.000 0.000 0.279 79 C C 2.555 177.549 174.990 0.007 0.000 1.305 79 C CA 0.586 59.610 59.018 0.010 0.000 1.757 79 C CB -0.835 26.916 27.740 0.019 0.000 1.962 79 C HN 0.514 nan 8.230 nan 0.000 0.499 80 Q N 0.281 120.088 119.800 0.012 0.000 2.403 80 Q HA 0.076 4.416 4.340 -0.000 0.000 0.203 80 Q C 0.579 176.583 176.000 0.007 0.000 0.932 80 Q CA 0.440 56.248 55.803 0.008 0.000 0.945 80 Q CB 0.040 28.783 28.738 0.008 0.000 1.045 80 Q HN 0.694 nan 8.270 nan 0.000 0.511 81 N N -1.229 117.474 118.700 0.006 0.000 2.299 81 N HA 0.146 4.886 4.740 -0.000 0.000 0.246 81 N C 0.394 175.905 175.510 0.002 0.000 1.254 81 N CA 0.696 53.749 53.050 0.006 0.000 0.879 81 N CB 1.960 40.451 38.487 0.008 0.000 1.214 81 N HN 0.292 nan 8.380 nan 0.000 0.510 82 G N 0.641 109.439 108.800 -0.004 0.000 2.699 82 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.198 82 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.198 82 G C 0.267 175.144 174.900 -0.038 0.000 1.033 82 G CA -0.126 44.967 45.100 -0.013 0.000 0.728 82 G HN 0.470 nan 8.290 nan 0.000 0.484 83 A N 0.717 123.512 122.820 -0.042 0.000 2.587 83 A HA 0.504 4.824 4.320 -0.000 0.000 0.235 83 A C 1.322 178.838 177.584 -0.114 0.000 1.044 83 A CA 1.413 53.402 52.037 -0.079 0.000 0.754 83 A CB 0.336 19.300 19.000 -0.059 0.000 0.968 83 A HN 0.270 nan 8.150 nan 0.000 0.509 84 K N 1.003 121.276 120.400 -0.212 0.000 2.399 84 K HA 0.274 4.594 4.320 -0.000 0.000 0.196 84 K C -0.419 176.027 176.600 -0.257 0.000 1.117 84 K CA 0.589 56.720 56.287 -0.259 0.000 0.965 84 K CB 0.790 32.991 32.500 -0.498 0.000 0.983 84 K HN 0.475 nan 8.250 nan 0.000 0.531 85 V N 2.202 121.946 119.914 -0.283 0.000 2.760 85 V HA 0.484 4.603 4.120 -0.000 0.000 0.309 85 V C -0.905 175.087 176.094 -0.169 0.000 1.077 85 V CA -0.780 61.402 62.300 -0.197 0.000 0.910 85 V CB 2.643 34.343 31.823 -0.204 0.000 1.008 85 V HN -0.007 nan 8.190 nan 0.000 0.424 86 I N 5.377 125.854 120.570 -0.155 0.000 2.534 86 I HA 0.540 4.710 4.170 -0.000 0.000 0.288 86 I C -1.086 174.930 176.117 -0.169 0.000 1.077 86 I CA -0.380 60.812 61.300 -0.180 0.000 1.051 86 I CB 2.261 40.108 38.000 -0.256 0.000 1.234 86 I HN 0.405 nan 8.210 nan 0.000 0.425 87 I N 5.700 126.178 120.570 -0.153 0.000 2.436 87 I HA 0.427 4.597 4.170 -0.000 0.000 0.289 87 I C -0.121 175.938 176.117 -0.098 0.000 1.010 87 I CA -0.619 60.609 61.300 -0.120 0.000 1.098 87 I CB 2.042 39.966 38.000 -0.127 0.000 1.266 87 I HN 0.550 nan 8.210 nan 0.000 0.434 88 R N 5.539 126.004 120.500 -0.058 0.000 2.368 88 R HA 0.793 5.133 4.340 -0.000 0.000 0.302 88 R C -1.080 175.225 176.300 0.009 0.000 1.002 88 R CA -0.329 55.776 56.100 0.008 0.000 0.929 88 R CB 1.442 31.796 30.300 0.089 0.000 1.073 88 R HN 0.735 nan 8.270 nan 0.000 0.464 89 A N 2.952 125.773 122.820 0.001 0.000 2.335 89 A HA 0.734 5.054 4.320 -0.000 0.000 0.304 89 A C -0.618 176.970 177.584 0.007 0.000 1.118 89 A CA -0.193 51.840 52.037 -0.007 0.000 0.757 89 A CB 1.764 20.740 19.000 -0.041 0.000 1.188 89 A HN 0.941 nan 8.150 nan 0.000 0.460 90 G N 0.268 109.086 108.800 0.030 0.000 2.664 90 G HA2 0.672 4.632 3.960 -0.000 0.000 0.303 90 G HA3 0.672 4.632 3.960 -0.000 0.000 0.303 90 G C -0.372 174.555 174.900 0.044 0.000 1.243 90 G CA 0.299 45.424 45.100 0.041 0.000 0.826 90 G HN 1.544 nan 8.290 nan 0.000 0.498 91 S N -1.920 113.817 115.700 0.062 0.000 2.704 91 S HA 0.834 5.304 4.470 -0.000 0.000 0.305 91 S C 0.004 174.657 174.600 0.089 0.000 1.107 91 S CA -0.056 58.182 58.200 0.063 0.000 0.993 91 S CB 1.097 64.333 63.200 0.060 0.000 1.110 91 S HN 2.227 nan 8.310 nan 0.000 0.534 92 C N -1.404 117.948 119.300 0.087 0.000 3.295 92 C HA 0.931 5.391 4.460 -0.000 0.000 0.341 92 C C 0.160 175.203 174.990 0.089 0.000 1.418 92 C CA -0.387 58.685 59.018 0.090 0.000 1.240 92 C CB 0.705 28.477 27.740 0.052 0.000 1.562 92 C HN 1.281 nan 8.230 nan 0.000 0.457 93 G N 0.418 109.253 108.800 0.059 0.000 2.417 93 G HA2 0.609 4.569 3.960 -0.000 0.000 0.334 93 G HA3 0.609 4.569 3.960 -0.000 0.000 0.334 93 G C -0.613 174.240 174.900 -0.080 0.000 1.150 93 G CA -0.043 45.070 45.100 0.022 0.000 0.923 93 G HN 1.396 nan 8.290 nan 0.000 0.485 94 S N 0.154 115.792 115.700 -0.103 0.000 2.537 94 S HA 0.334 4.804 4.470 -0.000 0.000 0.275 94 S C 0.898 175.362 174.600 -0.227 0.000 1.272 94 S CA -0.730 57.388 58.200 -0.137 0.000 1.050 94 S CB 0.668 63.806 63.200 -0.104 0.000 0.961 94 S HN 0.407 nan 8.310 nan 0.000 0.496 95 L N 3.521 124.640 121.223 -0.173 0.000 2.728 95 L HA 0.343 4.683 4.340 -0.000 0.000 0.238 95 L C 0.250 177.156 176.870 0.060 0.000 1.143 95 L CA 0.002 54.765 54.840 -0.128 0.000 0.937 95 L CB 0.182 42.203 42.059 -0.064 0.000 1.225 95 L HN 0.533 nan 8.230 nan 0.000 0.507 96 Q N 0.325 120.113 119.800 -0.020 0.000 3.075 96 Q HA 0.219 4.559 4.340 -0.000 0.000 0.318 96 Q C -1.841 174.140 176.000 -0.032 0.000 0.907 96 Q CA -1.510 54.285 55.803 -0.015 0.000 0.882 96 Q CB 0.956 29.641 28.738 -0.088 0.000 1.386 96 Q HN 0.044 nan 8.270 nan 0.000 0.408 97 P HA -0.170 nan 4.420 nan 0.000 0.224 97 P C 0.198 177.508 177.300 0.018 0.000 1.142 97 P CA 1.134 64.252 63.100 0.030 0.000 0.778 97 P CB 0.596 32.350 31.700 0.090 0.000 0.764 98 D N -1.235 119.172 120.400 0.011 0.000 2.305 98 D HA 0.022 4.662 4.640 -0.000 0.000 0.206 98 D C 1.775 178.081 176.300 0.010 0.000 0.974 98 D CA 0.434 54.443 54.000 0.014 0.000 0.871 98 D CB 0.051 40.861 40.800 0.016 0.000 0.947 98 D HN 0.198 nan 8.370 nan 0.000 0.516 99 L N -0.334 120.870 121.223 -0.032 0.000 2.515 99 L HA 0.321 4.661 4.340 -0.000 0.000 0.202 99 L C 0.159 176.937 176.870 -0.154 0.000 1.056 99 L CA 0.468 55.282 54.840 -0.044 0.000 0.847 99 L CB 0.597 42.609 42.059 -0.078 0.000 1.131 99 L HN -0.251 nan 8.230 nan 0.000 0.484 100 I N 1.243 121.624 120.570 -0.315 0.000 2.312 100 I HA 0.270 4.440 4.170 -0.000 0.000 0.290 100 I C -0.434 175.609 176.117 -0.122 0.000 1.008 100 I CA -0.488 60.570 61.300 -0.402 0.000 1.226 100 I CB 1.032 38.695 38.000 -0.562 0.000 1.371 100 I HN 0.057 nan 8.210 nan 0.000 0.468 101 K N 4.805 125.198 120.400 -0.012 0.000 2.312 101 K HA 0.608 4.928 4.320 -0.000 0.000 0.236 101 K C -0.438 176.182 176.600 0.034 0.000 1.079 101 K CA -1.004 55.297 56.287 0.022 0.000 0.900 101 K CB 0.677 33.205 32.500 0.047 0.000 1.297 101 K HN 0.290 nan 8.250 nan 0.000 0.498 102 R N 0.020 120.539 120.500 0.032 0.000 2.570 102 R HA 0.261 4.601 4.340 -0.000 0.000 0.277 102 R C 0.944 177.259 176.300 0.025 0.000 1.039 102 R CA 1.479 57.591 56.100 0.019 0.000 1.065 102 R CB -0.191 30.112 30.300 0.005 0.000 0.964 102 R HN 0.851 nan 8.270 nan 0.000 0.428 103 G N 1.500 110.309 108.800 0.015 0.000 2.336 103 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.233 103 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.233 103 G C -0.072 174.852 174.900 0.039 0.000 1.053 103 G CA 0.063 45.174 45.100 0.018 0.000 0.625 103 G HN 0.632 nan 8.290 nan 0.000 0.511 104 D N 0.906 121.354 120.400 0.079 0.000 2.419 104 D HA 0.392 5.032 4.640 -0.000 0.000 0.236 104 D C 0.849 177.226 176.300 0.128 0.000 1.165 104 D CA 0.635 54.724 54.000 0.149 0.000 0.882 104 D CB 0.756 41.724 40.800 0.280 0.000 1.201 104 D HN 0.442 nan 8.370 nan 0.000 0.443 105 I N 0.749 121.406 120.570 0.146 0.000 2.474 105 I HA 0.272 4.442 4.170 -0.000 0.000 0.294 105 I C -0.256 175.962 176.117 0.169 0.000 1.005 105 I CA -0.737 60.625 61.300 0.103 0.000 1.113 105 I CB 2.138 40.157 38.000 0.031 0.000 1.289 105 I HN 0.222 nan 8.210 nan 0.000 0.436 106 C N 7.360 126.741 119.300 0.135 0.000 2.482 106 C HA 0.608 5.068 4.460 -0.000 0.000 0.317 106 C C -0.481 174.576 174.990 0.111 0.000 1.197 106 C CA -0.457 58.658 59.018 0.162 0.000 1.432 106 C CB 0.492 28.319 27.740 0.146 0.000 2.062 106 C HN 0.695 nan 8.230 nan 0.000 0.471 107 I N 5.815 126.458 120.570 0.123 0.000 2.330 107 I HA 0.349 4.519 4.170 -0.000 0.000 0.289 107 I C 0.060 176.323 176.117 0.244 0.000 1.001 107 I CA -0.090 61.285 61.300 0.125 0.000 1.193 107 I CB 0.827 38.840 38.000 0.022 0.000 1.345 107 I HN 0.627 nan 8.210 nan 0.000 0.461 108 C N 4.977 124.394 119.300 0.194 0.000 2.366 108 C HA 0.310 4.770 4.460 -0.000 0.000 0.345 108 C C 1.416 176.482 174.990 0.127 0.000 1.209 108 C CA -0.690 58.418 59.018 0.149 0.000 2.050 108 C CB 0.918 28.700 27.740 0.069 0.000 2.359 108 C HN 0.817 nan 8.230 nan 0.000 0.527 109 N N 0.527 119.197 118.700 -0.050 0.000 2.171 109 N HA 0.311 5.051 4.740 -0.000 0.000 0.212 109 N C -0.281 175.152 175.510 -0.128 0.000 1.184 109 N CA 0.148 53.074 53.050 -0.207 0.000 0.888 109 N CB 0.756 38.858 38.487 -0.641 0.000 1.038 109 N HN 0.784 nan 8.380 nan 0.000 0.517 110 A N -0.246 122.525 122.820 -0.081 0.000 2.586 110 A HA 0.842 5.162 4.320 -0.000 0.000 0.290 110 A C -1.790 175.761 177.584 -0.056 0.000 1.086 110 A CA -0.207 51.788 52.037 -0.071 0.000 0.665 110 A CB 1.142 20.089 19.000 -0.089 0.000 1.279 110 A HN 0.419 nan 8.150 nan 0.000 0.423 111 A N -0.443 122.341 122.820 -0.060 0.000 2.594 111 A HA 0.730 5.050 4.320 -0.000 0.000 0.291 111 A C -1.238 176.285 177.584 -0.101 0.000 1.105 111 A CA -0.423 51.571 52.037 -0.073 0.000 0.694 111 A CB 1.033 20.008 19.000 -0.042 0.000 1.291 111 A HN 1.656 nan 8.150 nan 0.000 0.410 112 V N 1.540 121.355 119.914 -0.164 0.000 2.406 112 V HA 0.267 4.387 4.120 -0.000 0.000 0.272 112 V C 0.635 176.664 176.094 -0.107 0.000 1.043 112 V CA -0.285 61.880 62.300 -0.225 0.000 0.915 112 V CB 0.892 32.377 31.823 -0.562 0.000 0.988 112 V HN 0.797 nan 8.190 nan 0.000 0.466 113 R N 3.134 123.619 120.500 -0.025 0.000 4.576 113 R HA 0.099 4.439 4.340 -0.000 0.000 0.185 113 R C 0.462 176.870 176.300 0.181 0.000 1.837 113 R CA 0.019 56.156 56.100 0.062 0.000 1.520 113 R CB -0.151 30.154 30.300 0.008 0.000 1.403 113 R HN 0.696 nan 8.270 nan 0.000 0.831 114 E N 2.505 122.761 120.200 0.093 0.000 2.325 114 E HA -0.037 4.313 4.350 -0.000 0.000 0.295 114 E C -0.399 176.259 176.600 0.096 0.000 1.461 114 E CA -0.257 56.208 56.400 0.109 0.000 1.698 114 E CB 0.016 29.768 29.700 0.087 0.000 1.496 114 E HN 0.421 nan 8.360 nan 0.000 0.474 115 D N -0.776 119.712 120.400 0.146 0.000 2.846 115 D HA 0.211 4.851 4.640 -0.000 0.000 0.273 115 D C 0.599 176.981 176.300 0.137 0.000 1.145 115 D CA -0.644 53.423 54.000 0.112 0.000 1.091 115 D CB 0.839 41.698 40.800 0.098 0.000 1.364 115 D HN 0.043 nan 8.370 nan 0.000 0.613 116 R N -0.846 119.723 120.500 0.116 0.000 2.444 116 R HA 0.277 4.617 4.340 -0.000 0.000 0.201 116 R C 1.816 178.194 176.300 0.130 0.000 0.861 116 R CA 0.890 57.051 56.100 0.102 0.000 1.034 116 R CB -0.567 29.749 30.300 0.027 0.000 1.347 116 R HN 0.281 nan 8.270 nan 0.000 0.659 117 V N 1.360 121.320 119.914 0.077 0.000 2.287 117 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 117 V C 2.209 178.326 176.094 0.039 0.000 1.053 117 V CA 2.237 64.560 62.300 0.039 0.000 1.027 117 V CB -1.039 30.786 31.823 0.003 0.000 0.646 117 V HN 0.533 nan 8.190 nan 0.000 0.447 118 S N 0.494 116.221 115.700 0.046 0.000 2.370 118 S HA -0.312 4.158 4.470 -0.000 0.000 0.226 118 S C 1.841 176.387 174.600 -0.089 0.000 1.033 118 S CA 2.104 60.279 58.200 -0.041 0.000 1.011 118 S CB -0.825 62.321 63.200 -0.090 0.000 0.852 118 S HN 0.730 nan 8.310 nan 0.000 0.457 119 H N 1.381 120.449 119.070 -0.004 0.000 2.462 119 H HA 0.278 4.834 4.556 -0.000 0.000 0.292 119 H C 1.834 177.141 175.328 -0.035 0.000 1.049 119 H CA 1.279 57.324 56.048 -0.006 0.000 1.334 119 H CB -0.315 29.459 29.762 0.019 0.000 1.404 119 H HN 0.322 nan 8.280 nan 0.000 0.544 120 L N -0.508 120.763 121.223 0.081 0.000 2.395 120 L HA -0.078 4.262 4.340 -0.000 0.000 0.218 120 L C 1.209 178.055 176.870 -0.039 0.000 1.130 120 L CA 0.190 55.041 54.840 0.018 0.000 0.826 120 L CB 0.054 42.122 42.059 0.016 0.000 0.941 120 L HN 0.246 nan 8.230 nan 0.000 0.451 121 L N -1.098 120.087 121.223 -0.065 0.000 2.286 121 L HA 0.306 4.646 4.340 -0.000 0.000 0.203 121 L C 0.215 176.961 176.870 -0.207 0.000 1.068 121 L CA 0.922 55.692 54.840 -0.117 0.000 0.811 121 L CB 0.410 42.409 42.059 -0.100 0.000 0.989 121 L HN 0.031 nan 8.230 nan 0.000 0.467 122 I N -2.136 118.293 120.570 -0.235 0.000 2.841 122 I HA 0.282 4.452 4.170 -0.000 0.000 0.298 122 I C -0.559 175.408 176.117 -0.250 0.000 1.304 122 I CA -0.670 60.416 61.300 -0.358 0.000 1.019 122 I CB 1.301 39.010 38.000 -0.486 0.000 1.282 122 I HN 0.068 nan 8.210 nan 0.000 0.432 123 H N 4.759 123.801 119.070 -0.047 0.000 3.134 123 H HA 0.015 4.571 4.556 -0.000 0.000 0.326 123 H C 1.243 176.597 175.328 0.043 0.000 1.017 123 H CA 1.113 57.179 56.048 0.030 0.000 1.359 123 H CB 0.373 30.165 29.762 0.049 0.000 1.300 123 H HN 0.880 nan 8.280 nan 0.000 0.596 124 G N 2.545 111.481 108.800 0.226 0.000 2.501 124 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.220 124 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.220 124 G C 1.109 176.094 174.900 0.143 0.000 1.114 124 G CA 0.482 45.679 45.100 0.162 0.000 0.757 124 G HN 0.537 nan 8.290 nan 0.000 0.559 125 D N -0.555 119.949 120.400 0.173 0.000 2.269 125 D HA 0.001 4.641 4.640 -0.000 0.000 0.208 125 D C 0.619 177.004 176.300 0.141 0.000 0.963 125 D CA -0.144 53.935 54.000 0.132 0.000 0.864 125 D CB -0.089 40.776 40.800 0.108 0.000 0.936 125 D HN 0.260 nan 8.370 nan 0.000 0.505 126 F N 2.824 122.786 119.950 0.021 0.000 2.529 126 F HA 0.146 4.673 4.527 -0.000 0.000 0.365 126 F C -1.739 174.044 175.800 -0.029 0.000 1.102 126 F CA -1.855 56.144 58.000 -0.002 0.000 1.271 126 F CB 0.491 39.484 39.000 -0.012 0.000 1.120 126 F HN -0.147 nan 8.300 nan 0.000 0.579 127 P HA 0.229 nan 4.420 nan 0.000 0.279 127 P C -1.650 175.580 177.300 -0.117 0.000 1.239 127 P CA -0.526 62.443 63.100 -0.217 0.000 0.789 127 P CB 1.345 32.874 31.700 -0.285 0.000 0.933 128 A N 3.264 126.056 122.820 -0.046 0.000 2.621 128 A HA 0.464 4.784 4.320 -0.000 0.000 0.329 128 A C -0.355 177.205 177.584 -0.041 0.000 1.458 128 A CA -0.557 51.477 52.037 -0.006 0.000 1.052 128 A CB -0.226 18.771 19.000 -0.005 0.000 1.142 128 A HN 0.451 nan 8.150 nan 0.000 0.523 129 V N 2.853 122.741 119.914 -0.044 0.000 2.656 129 V HA 0.816 4.936 4.120 -0.000 0.000 0.307 129 V C 0.620 176.698 176.094 -0.026 0.000 1.051 129 V CA 0.181 62.447 62.300 -0.057 0.000 0.893 129 V CB 1.886 33.653 31.823 -0.093 0.000 0.999 129 V HN 1.009 nan 8.190 nan 0.000 0.426 130 G N 3.298 112.082 108.800 -0.026 0.000 2.580 130 G HA2 0.271 4.231 3.960 -0.000 0.000 0.278 130 G HA3 0.271 4.231 3.960 -0.000 0.000 0.278 130 G C -0.374 174.542 174.900 0.025 0.000 1.212 130 G CA -0.328 44.774 45.100 0.003 0.000 0.939 130 G HN 0.838 nan 8.290 nan 0.000 0.513 131 D N -0.256 120.173 120.400 0.047 0.000 2.345 131 D HA -0.005 4.635 4.640 -0.000 0.000 0.247 131 D C 1.100 177.481 176.300 0.136 0.000 1.108 131 D CA -0.582 53.466 54.000 0.079 0.000 0.894 131 D CB 0.891 41.721 40.800 0.049 0.000 1.203 131 D HN 0.075 nan 8.370 nan 0.000 0.430 132 F N 4.548 124.526 119.950 0.046 0.000 2.046 132 F HA -0.204 4.323 4.527 -0.000 0.000 0.297 132 F C 1.372 177.247 175.800 0.124 0.000 1.123 132 F CA 1.892 59.942 58.000 0.083 0.000 1.199 132 F CB -0.661 38.366 39.000 0.046 0.000 0.972 132 F HN 0.383 nan 8.300 nan 0.000 0.474 133 D N 0.862 120.796 120.400 -0.777 0.000 2.103 133 D HA -0.215 4.425 4.640 -0.000 0.000 0.190 133 D C 2.447 178.544 176.300 -0.337 0.000 0.997 133 D CA 2.398 55.915 54.000 -0.806 0.000 0.833 133 D CB -0.764 39.770 40.800 -0.443 0.000 0.961 133 D HN 0.253 nan 8.370 nan 0.000 0.447 134 V N 0.217 120.043 119.914 -0.146 0.000 2.282 134 V HA -0.322 3.798 4.120 -0.000 0.000 0.249 134 V C 2.076 178.156 176.094 -0.024 0.000 1.057 134 V CA 1.856 64.117 62.300 -0.064 0.000 1.032 134 V CB -0.776 31.036 31.823 -0.019 0.000 0.645 134 V HN 0.269 nan 8.190 nan 0.000 0.447 135 Y N 1.313 121.568 120.300 -0.075 0.000 2.145 135 Y HA -0.258 4.292 4.550 -0.000 0.000 0.286 135 Y C 2.409 178.292 175.900 -0.027 0.000 1.145 135 Y CA 2.188 60.276 58.100 -0.020 0.000 1.148 135 Y CB -0.523 37.965 38.460 0.047 0.000 0.981 135 Y HN 0.341 nan 8.280 nan 0.000 0.507 136 D N -0.806 119.553 120.400 -0.069 0.000 2.104 136 D HA -0.175 4.465 4.640 -0.000 0.000 0.194 136 D C 2.039 178.228 176.300 -0.185 0.000 0.994 136 D CA 2.222 56.142 54.000 -0.134 0.000 0.830 136 D CB -0.371 40.366 40.800 -0.105 0.000 0.959 136 D HN 0.438 nan 8.370 nan 0.000 0.452 137 T N 0.616 115.065 114.554 -0.176 0.000 2.635 137 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 137 T C 2.175 176.796 174.700 -0.133 0.000 1.040 137 T CA 1.110 63.128 62.100 -0.136 0.000 1.156 137 T CB -0.489 68.308 68.868 -0.120 0.000 0.863 137 T HN 0.164 nan 8.240 nan 0.000 0.430 138 L N 1.031 122.163 121.223 -0.153 0.000 2.042 138 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 138 L C 2.673 179.439 176.870 -0.172 0.000 1.076 138 L CA 1.116 55.868 54.840 -0.147 0.000 0.749 138 L CB -0.588 41.388 42.059 -0.139 0.000 0.893 138 L HN 0.273 nan 8.230 nan 0.000 0.432 139 N N 0.080 118.625 118.700 -0.258 0.000 2.142 139 N HA -0.151 4.589 4.740 -0.000 0.000 0.186 139 N C 1.774 177.198 175.510 -0.145 0.000 1.023 139 N CA 1.172 54.078 53.050 -0.241 0.000 0.852 139 N CB -0.070 38.207 38.487 -0.351 0.000 0.998 139 N HN 0.372 nan 8.380 nan 0.000 0.424 140 K N 0.395 120.721 120.400 -0.123 0.000 2.057 140 K HA 0.007 4.327 4.320 -0.000 0.000 0.206 140 K C 2.252 178.815 176.600 -0.063 0.000 1.050 140 K CA 0.868 57.109 56.287 -0.077 0.000 0.935 140 K CB -0.132 32.331 32.500 -0.062 0.000 0.715 140 K HN 0.170 nan 8.250 nan 0.000 0.439 141 C N 0.699 119.959 119.300 -0.066 0.000 2.425 141 C HA -0.084 4.376 4.460 -0.000 0.000 0.277 141 C C 2.891 177.854 174.990 -0.044 0.000 1.280 141 C CA 0.855 59.847 59.018 -0.043 0.000 1.744 141 C CB -0.881 26.835 27.740 -0.040 0.000 1.989 141 C HN 0.534 nan 8.230 nan 0.000 0.491 142 A N -0.124 122.657 122.820 -0.066 0.000 1.930 142 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 142 A C 2.082 179.629 177.584 -0.061 0.000 1.175 142 A CA 1.458 53.456 52.037 -0.067 0.000 0.627 142 A CB -0.518 18.431 19.000 -0.086 0.000 0.815 142 A HN 0.743 nan 8.150 nan 0.000 0.443 143 Q N -0.335 119.428 119.800 -0.062 0.000 2.046 143 Q HA -0.190 4.150 4.340 -0.000 0.000 0.200 143 Q C 1.966 177.944 176.000 -0.037 0.000 0.975 143 Q CA 1.660 57.432 55.803 -0.052 0.000 0.836 143 Q CB -0.238 28.471 28.738 -0.049 0.000 0.896 143 Q HN 0.768 nan 8.270 nan 0.000 0.428 144 E N 0.596 120.778 120.200 -0.030 0.000 2.118 144 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 144 E C 1.719 178.311 176.600 -0.013 0.000 0.992 144 E CA 0.831 57.221 56.400 -0.018 0.000 0.804 144 E CB -0.090 29.602 29.700 -0.012 0.000 0.741 144 E HN 0.342 nan 8.360 nan 0.000 0.458 145 L N 0.868 122.082 121.223 -0.015 0.000 2.599 145 L HA 0.034 4.374 4.340 -0.000 0.000 0.230 145 L C -0.035 176.821 176.870 -0.023 0.000 1.141 145 L CA -0.149 54.685 54.840 -0.010 0.000 0.877 145 L CB -0.294 41.760 42.059 -0.008 0.000 1.009 145 L HN 0.100 nan 8.230 nan 0.000 0.447 146 N N -0.116 118.565 118.700 -0.032 0.000 2.727 146 N HA -0.148 4.592 4.740 -0.000 0.000 0.249 146 N C -0.548 174.928 175.510 -0.057 0.000 1.048 146 N CA 0.444 53.470 53.050 -0.040 0.000 0.714 146 N CB -1.604 36.866 38.487 -0.028 0.000 0.959 146 N HN 0.057 nan 8.380 nan 0.000 0.544 147 V N 1.803 121.677 119.914 -0.068 0.000 2.333 147 V HA 0.289 4.409 4.120 -0.000 0.000 0.274 147 V C -1.512 174.521 176.094 -0.101 0.000 1.028 147 V CA -1.280 60.967 62.300 -0.088 0.000 0.851 147 V CB 1.511 33.282 31.823 -0.086 0.000 1.000 147 V HN 0.043 nan 8.190 nan 0.000 0.456 148 P HA 0.248 nan 4.420 nan 0.000 0.271 148 P C -0.651 176.531 177.300 -0.197 0.000 1.226 148 P CA 0.199 63.202 63.100 -0.162 0.000 0.765 148 P CB 1.479 33.075 31.700 -0.172 0.000 0.835 149 V N 1.262 121.050 119.914 -0.211 0.000 2.962 149 V HA 0.610 4.730 4.120 -0.000 0.000 0.313 149 V C -0.497 175.463 176.094 -0.224 0.000 1.099 149 V CA -1.128 61.069 62.300 -0.173 0.000 0.971 149 V CB 1.621 33.400 31.823 -0.074 0.000 1.028 149 V HN 0.215 nan 8.190 nan 0.000 0.430 150 F N 1.584 121.537 119.950 0.005 0.000 2.380 150 F HA 0.628 5.155 4.527 -0.000 0.000 0.321 150 F C 0.751 176.579 175.800 0.047 0.000 1.103 150 F CA -0.268 57.746 58.000 0.024 0.000 1.067 150 F CB 1.392 40.406 39.000 0.024 0.000 1.265 150 F HN 0.573 nan 8.300 nan 0.000 0.517 151 N N 0.240 119.124 118.700 0.307 0.000 2.310 151 N HA 0.665 5.405 4.740 -0.000 0.000 0.292 151 N C -0.561 175.065 175.510 0.194 0.000 1.049 151 N CA -0.436 52.768 53.050 0.256 0.000 0.849 151 N CB 2.113 40.773 38.487 0.289 0.000 1.532 151 N HN 0.839 nan 8.380 nan 0.000 0.479 152 G N 0.345 109.231 108.800 0.144 0.000 2.321 152 G HA2 0.307 4.267 3.960 -0.000 0.000 0.296 152 G HA3 0.307 4.267 3.960 -0.000 0.000 0.296 152 G C -1.384 173.532 174.900 0.026 0.000 1.287 152 G CA -0.770 44.371 45.100 0.067 0.000 0.846 152 G HN 0.372 nan 8.290 nan 0.000 0.508 153 I N 0.931 121.499 120.570 -0.004 0.000 2.581 153 I HA 0.475 4.645 4.170 -0.000 0.000 0.288 153 I C 0.650 176.745 176.117 -0.037 0.000 1.047 153 I CA -0.299 60.982 61.300 -0.032 0.000 1.374 153 I CB 1.692 39.663 38.000 -0.049 0.000 1.423 153 I HN 0.384 nan 8.210 nan 0.000 0.549 154 S N 4.442 120.113 115.700 -0.049 0.000 2.501 154 S HA 0.504 4.974 4.470 -0.000 0.000 0.301 154 S C -0.702 173.837 174.600 -0.102 0.000 1.096 154 S CA -0.638 57.531 58.200 -0.052 0.000 1.063 154 S CB 1.433 64.622 63.200 -0.018 0.000 1.042 154 S HN 0.297 nan 8.310 nan 0.000 0.494 155 V N 4.835 124.680 119.914 -0.115 0.000 2.334 155 V HA 0.329 4.448 4.120 -0.000 0.000 0.267 155 V C -0.023 176.018 176.094 -0.089 0.000 1.040 155 V CA -0.364 61.831 62.300 -0.175 0.000 0.866 155 V CB 0.940 32.666 31.823 -0.160 0.000 1.019 155 V HN 0.917 nan 8.190 nan 0.000 0.468 156 S N 3.906 119.562 115.700 -0.074 0.000 2.464 156 S HA 0.280 4.750 4.470 -0.000 0.000 0.313 156 S C 0.208 174.810 174.600 0.004 0.000 1.078 156 S CA -0.128 58.063 58.200 -0.016 0.000 1.096 156 S CB 0.783 63.983 63.200 0.001 0.000 1.032 156 S HN 0.734 nan 8.310 nan 0.000 0.498 157 S N 1.726 117.437 115.700 0.018 0.000 2.451 157 S HA 0.264 4.733 4.470 -0.000 0.000 0.301 157 S C 0.382 175.014 174.600 0.053 0.000 1.116 157 S CA -0.768 57.456 58.200 0.040 0.000 1.093 157 S CB 0.789 64.013 63.200 0.040 0.000 1.017 157 S HN 0.508 nan 8.310 nan 0.000 0.482 158 D N 2.970 123.403 120.400 0.055 0.000 2.371 158 D HA 0.029 4.669 4.640 -0.000 0.000 0.221 158 D C 0.362 176.707 176.300 0.075 0.000 0.986 158 D CA 0.833 54.867 54.000 0.055 0.000 0.899 158 D CB 0.006 40.832 40.800 0.044 0.000 0.902 158 D HN 0.528 nan 8.370 nan 0.000 0.530 159 M N 0.291 119.938 119.600 0.079 0.000 2.072 159 M HA 0.142 4.622 4.480 -0.000 0.000 0.331 159 M C -0.189 176.173 176.300 0.103 0.000 1.004 159 M CA -0.613 54.746 55.300 0.099 0.000 0.952 159 M CB 1.072 33.720 32.600 0.080 0.000 1.511 159 M HN -0.080 nan 8.290 nan 0.000 0.422 160 Y N 5.009 125.298 120.300 -0.018 0.000 2.301 160 Y HA 0.137 4.687 4.550 -0.000 0.000 0.295 160 Y C -0.655 175.188 175.900 -0.096 0.000 1.119 160 Y CA 1.176 59.212 58.100 -0.107 0.000 1.162 160 Y CB 0.475 38.758 38.460 -0.294 0.000 1.046 160 Y HN 0.597 nan 8.280 nan 0.000 0.538 161 Y N 3.501 123.988 120.300 0.312 0.000 2.504 161 Y HA 0.326 4.876 4.550 0.000 0.000 0.339 161 Y C -1.961 174.013 175.900 0.124 0.000 0.974 161 Y CA -2.995 55.243 58.100 0.229 0.000 1.232 161 Y CB 0.203 38.795 38.460 0.220 0.000 1.108 161 Y HN 0.062 nan 8.280 nan 0.000 0.509 162 P HA 0.105 nan 4.420 nan 0.000 0.274 162 P C -1.077 176.293 177.300 0.117 0.000 1.237 162 P CA -0.317 62.855 63.100 0.120 0.000 0.793 162 P CB 1.620 33.352 31.700 0.054 0.000 0.977 163 N N -0.179 118.568 118.700 0.077 0.000 2.813 163 N HA 0.338 5.077 4.740 -0.000 0.000 0.320 163 N C 0.212 175.746 175.510 0.040 0.000 1.315 163 N CA -0.986 52.099 53.050 0.058 0.000 0.871 163 N CB 1.157 39.673 38.487 0.048 0.000 1.241 163 N HN 0.153 nan 8.380 nan 0.000 0.602 164 K N -0.630 119.788 120.400 0.029 0.000 2.387 164 K HA 0.348 4.668 4.320 -0.000 0.000 0.203 164 K C 0.670 177.277 176.600 0.011 0.000 1.030 164 K CA -0.024 56.274 56.287 0.018 0.000 1.099 164 K CB 0.193 32.703 32.500 0.016 0.000 0.863 164 K HN 0.486 nan 8.250 nan 0.000 0.529 165 I N 0.607 121.185 120.570 0.013 0.000 2.522 165 I HA 0.002 4.172 4.170 -0.000 0.000 0.240 165 I C 0.528 176.648 176.117 0.005 0.000 1.078 165 I CA 0.326 61.630 61.300 0.008 0.000 1.422 165 I CB 0.275 38.280 38.000 0.010 0.000 1.188 165 I HN -0.014 nan 8.210 nan 0.000 0.442 166 I N 3.748 124.323 120.570 0.009 0.000 2.315 166 I HA 0.242 4.412 4.170 -0.000 0.000 0.291 166 I C -2.079 174.041 176.117 0.004 0.000 1.006 166 I CA -2.697 58.606 61.300 0.005 0.000 1.265 166 I CB 0.016 38.021 38.000 0.009 0.000 1.387 166 I HN -0.021 nan 8.210 nan 0.000 0.475 167 P HA 0.066 nan 4.420 nan 0.000 0.271 167 P C -0.061 177.234 177.300 -0.008 0.000 1.218 167 P CA -0.253 62.841 63.100 -0.010 0.000 0.780 167 P CB 0.980 32.665 31.700 -0.025 0.000 0.901 168 S N 1.686 117.384 115.700 -0.002 0.000 2.562 168 S HA 0.080 4.550 4.470 -0.000 0.000 0.281 168 S C 1.180 175.775 174.600 -0.007 0.000 1.333 168 S CA -0.350 57.855 58.200 0.008 0.000 1.052 168 S CB -0.009 63.200 63.200 0.014 0.000 0.884 168 S HN 0.338 nan 8.310 nan 0.000 0.506 169 R N 3.149 123.649 120.500 0.001 0.000 2.317 169 R HA 0.222 4.562 4.340 -0.000 0.000 0.208 169 R C 1.661 177.924 176.300 -0.060 0.000 0.914 169 R CA 0.096 56.136 56.100 -0.099 0.000 1.060 169 R CB -0.191 30.033 30.300 -0.126 0.000 1.015 169 R HN 0.660 nan 8.270 nan 0.000 0.498 170 L N 0.641 121.931 121.223 0.112 0.000 2.081 170 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 170 L C 2.441 179.495 176.870 0.307 0.000 1.080 170 L CA 1.574 56.554 54.840 0.234 0.000 0.754 170 L CB -0.372 41.786 42.059 0.164 0.000 0.893 170 L HN 0.301 nan 8.230 nan 0.000 0.433 171 E N 0.123 120.416 120.200 0.156 0.000 2.077 171 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 171 E C 1.665 178.233 176.600 -0.054 0.000 0.989 171 E CA 1.337 57.715 56.400 -0.038 0.000 0.800 171 E CB 0.151 29.738 29.700 -0.189 0.000 0.746 171 E HN 0.448 nan 8.360 nan 0.000 0.452 172 D N -0.228 120.092 120.400 -0.132 0.000 2.097 172 D HA -0.181 4.459 4.640 -0.000 0.000 0.195 172 D C 1.769 177.989 176.300 -0.133 0.000 0.989 172 D CA 1.198 55.073 54.000 -0.207 0.000 0.827 172 D CB -0.513 40.055 40.800 -0.386 0.000 0.966 172 D HN 0.409 nan 8.370 nan 0.000 0.456 173 Y N 0.744 121.066 120.300 0.036 0.000 2.293 173 Y HA -0.151 4.399 4.550 -0.000 0.000 0.291 173 Y C 2.833 178.759 175.900 0.044 0.000 1.137 173 Y CA 0.747 58.867 58.100 0.033 0.000 1.202 173 Y CB -0.034 38.443 38.460 0.029 0.000 0.990 173 Y HN -0.089 nan 8.280 nan 0.000 0.537 174 S N 0.472 116.306 115.700 0.223 0.000 2.368 174 S HA -0.191 4.279 4.470 -0.000 0.000 0.225 174 S C 1.874 176.531 174.600 0.094 0.000 1.030 174 S CA 1.432 59.742 58.200 0.184 0.000 0.999 174 S CB -0.144 63.222 63.200 0.276 0.000 0.844 174 S HN 0.392 nan 8.310 nan 0.000 0.459 175 K N 0.740 121.170 120.400 0.050 0.000 2.211 175 K HA 0.117 4.437 4.320 -0.000 0.000 0.203 175 K C 1.948 178.568 176.600 0.033 0.000 1.050 175 K CA 0.976 57.272 56.287 0.015 0.000 0.945 175 K CB -0.220 32.266 32.500 -0.024 0.000 0.732 175 K HN 0.407 nan 8.250 nan 0.000 0.451 176 A N 1.328 124.189 122.820 0.068 0.000 2.238 176 A HA -0.027 4.293 4.320 -0.000 0.000 0.208 176 A C -0.064 177.565 177.584 0.074 0.000 1.177 176 A CA 0.166 52.252 52.037 0.083 0.000 0.804 176 A CB -0.165 18.927 19.000 0.155 0.000 0.823 176 A HN 0.390 nan 8.150 nan 0.000 0.482 177 N N -2.334 116.405 118.700 0.066 0.000 2.869 177 N HA -0.140 4.600 4.740 -0.000 0.000 0.249 177 N C 0.087 175.622 175.510 0.040 0.000 1.104 177 N CA 0.902 53.979 53.050 0.046 0.000 0.760 177 N CB -1.877 36.629 38.487 0.032 0.000 1.108 177 N HN 0.765 nan 8.380 nan 0.000 0.555 178 A N -0.154 122.702 122.820 0.059 0.000 2.363 178 A HA 0.745 5.065 4.320 -0.000 0.000 0.270 178 A C 1.382 178.970 177.584 0.006 0.000 1.121 178 A CA 0.450 52.501 52.037 0.023 0.000 0.800 178 A CB 0.701 19.713 19.000 0.019 0.000 1.052 178 A HN 0.365 nan 8.150 nan 0.000 0.493 179 A N 2.372 125.180 122.820 -0.019 0.000 1.861 179 A HA 0.375 4.695 4.320 -0.000 0.000 0.212 179 A C 1.096 178.636 177.584 -0.073 0.000 1.199 179 A CA 1.841 53.846 52.037 -0.053 0.000 0.613 179 A CB -0.775 18.196 19.000 -0.047 0.000 0.846 179 A HN 1.924 nan 8.150 nan 0.000 0.446 180 V N -4.448 115.432 119.914 -0.057 0.000 3.119 180 V HA 0.839 4.959 4.120 -0.000 0.000 0.311 180 V C -0.572 175.482 176.094 -0.067 0.000 1.259 180 V CA -0.610 61.650 62.300 -0.066 0.000 1.067 180 V CB 1.333 33.134 31.823 -0.037 0.000 1.123 180 V HN 0.577 nan 8.190 nan 0.000 0.463 181 V N 1.564 121.438 119.914 -0.067 0.000 2.711 181 V HA 0.876 4.996 4.120 -0.000 0.000 0.304 181 V C -0.787 175.304 176.094 -0.005 0.000 1.097 181 V CA 0.389 62.654 62.300 -0.059 0.000 0.906 181 V CB 1.636 33.389 31.823 -0.118 0.000 1.015 181 V HN 1.412 nan 8.190 nan 0.000 0.427 182 E N 5.788 126.001 120.200 0.021 0.000 2.359 182 E HA 0.595 4.945 4.350 -0.000 0.000 0.223 182 E C -0.369 176.273 176.600 0.069 0.000 0.877 182 E CA -0.634 55.810 56.400 0.073 0.000 0.887 182 E CB 1.194 30.944 29.700 0.084 0.000 1.890 182 E HN 0.421 nan 8.360 nan 0.000 0.419 183 M N -0.670 118.978 119.600 0.080 0.000 2.327 183 M HA 0.356 4.836 4.480 -0.000 0.000 0.365 183 M C -0.157 176.155 176.300 0.020 0.000 0.992 183 M CA 0.232 55.565 55.300 0.056 0.000 0.985 183 M CB 0.786 33.428 32.600 0.071 0.000 1.673 183 M HN 0.435 nan 8.290 nan 0.000 0.586 184 E N -0.220 119.997 120.200 0.029 0.000 2.535 184 E HA 0.145 4.495 4.350 -0.000 0.000 0.216 184 E C 1.326 177.979 176.600 0.089 0.000 0.845 184 E CA -0.074 56.330 56.400 0.008 0.000 1.306 184 E CB 0.334 29.953 29.700 -0.134 0.000 1.291 184 E HN 0.105 nan 8.360 nan 0.000 0.635 185 L N 1.555 122.826 121.223 0.079 0.000 2.013 185 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 185 L C 2.137 179.039 176.870 0.052 0.000 1.073 185 L CA 2.332 57.212 54.840 0.066 0.000 0.753 185 L CB -0.792 41.293 42.059 0.043 0.000 0.890 185 L HN 0.191 nan 8.230 nan 0.000 0.432 186 A N -1.936 120.906 122.820 0.036 0.000 1.908 186 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 186 A C 2.274 179.889 177.584 0.052 0.000 1.181 186 A CA 2.526 54.579 52.037 0.026 0.000 0.627 186 A CB -1.247 17.760 19.000 0.010 0.000 0.818 186 A HN 0.534 nan 8.150 nan 0.000 0.445 187 T N 0.028 114.628 114.554 0.077 0.000 2.708 187 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 187 T C 1.854 176.663 174.700 0.182 0.000 1.037 187 T CA 1.500 63.664 62.100 0.107 0.000 1.146 187 T CB -0.442 68.477 68.868 0.085 0.000 0.865 187 T HN 0.350 nan 8.240 nan 0.000 0.435 188 L N 1.018 122.388 121.223 0.244 0.000 1.989 188 L HA -0.069 4.271 4.340 -0.000 0.000 0.211 188 L C 2.356 179.234 176.870 0.012 0.000 1.071 188 L CA 1.859 56.758 54.840 0.097 0.000 0.749 188 L CB -0.709 41.260 42.059 -0.151 0.000 0.890 188 L HN 0.262 nan 8.230 nan 0.000 0.431 189 M N -1.696 117.916 119.600 0.020 0.000 2.065 189 M HA -0.242 4.238 4.480 -0.000 0.000 0.259 189 M C 2.104 178.439 176.300 0.058 0.000 1.069 189 M CA 2.079 57.392 55.300 0.021 0.000 1.110 189 M CB -0.603 32.008 32.600 0.019 0.000 1.328 189 M HN 0.200 nan 8.290 nan 0.000 0.405 190 V N 0.559 120.518 119.914 0.075 0.000 2.343 190 V HA -0.256 3.863 4.120 -0.000 0.000 0.247 190 V C 2.217 178.345 176.094 0.056 0.000 1.051 190 V CA 1.718 64.076 62.300 0.096 0.000 1.036 190 V CB -0.619 31.239 31.823 0.058 0.000 0.654 190 V HN 0.442 nan 8.190 nan 0.000 0.451 191 I N 0.716 121.319 120.570 0.056 0.000 2.226 191 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 191 I C 2.553 178.689 176.117 0.032 0.000 1.100 191 I CA 1.745 63.074 61.300 0.049 0.000 1.374 191 I CB -0.847 37.223 38.000 0.115 0.000 1.057 191 I HN 0.424 nan 8.210 nan 0.000 0.413 192 G N 0.077 108.892 108.800 0.024 0.000 2.404 192 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.215 192 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.215 192 G C 1.629 176.550 174.900 0.035 0.000 1.174 192 G CA 1.275 46.379 45.100 0.007 0.000 0.780 192 G HN 0.276 nan 8.290 nan 0.000 0.537 193 T N 1.514 116.111 114.554 0.073 0.000 2.759 193 T HA -0.048 4.302 4.350 -0.000 0.000 0.269 193 T C 2.382 177.135 174.700 0.088 0.000 1.042 193 T CA 0.911 63.085 62.100 0.124 0.000 1.140 193 T CB -0.164 68.863 68.868 0.265 0.000 0.864 193 T HN 0.145 nan 8.240 nan 0.000 0.455 194 L N 0.054 121.294 121.223 0.028 0.000 2.109 194 L HA 0.048 4.388 4.340 -0.000 0.000 0.207 194 L C 2.350 179.213 176.870 -0.012 0.000 1.086 194 L CA 0.911 55.730 54.840 -0.035 0.000 0.760 194 L CB -0.288 41.718 42.059 -0.089 0.000 0.910 194 L HN 0.029 nan 8.230 nan 0.000 0.437 195 R N 0.703 121.205 120.500 0.002 0.000 2.426 195 R HA 0.095 4.435 4.340 -0.000 0.000 0.263 195 R C -0.026 176.282 176.300 0.013 0.000 0.961 195 R CA -0.129 55.974 56.100 0.005 0.000 1.086 195 R CB -0.155 30.148 30.300 0.005 0.000 1.186 195 R HN 0.232 nan 8.270 nan 0.000 0.537 196 K N 0.332 120.747 120.400 0.024 0.000 3.156 196 K HA -0.140 4.180 4.320 -0.000 0.000 0.266 196 K C -0.787 175.828 176.600 0.025 0.000 0.966 196 K CA 0.451 56.758 56.287 0.034 0.000 0.719 196 K CB -1.310 31.212 32.500 0.036 0.000 1.333 196 K HN -0.046 nan 8.250 nan 0.000 0.468 197 V N 1.355 121.276 119.914 0.011 0.000 2.409 197 V HA 0.159 4.279 4.120 -0.000 0.000 0.291 197 V C 0.368 176.454 176.094 -0.014 0.000 1.020 197 V CA -0.833 61.459 62.300 -0.015 0.000 0.848 197 V CB 1.707 33.507 31.823 -0.040 0.000 0.990 197 V HN 0.150 nan 8.190 nan 0.000 0.430 198 K N 3.231 123.626 120.400 -0.009 0.000 2.412 198 K HA 0.394 4.714 4.320 -0.000 0.000 0.281 198 K C 0.384 176.960 176.600 -0.040 0.000 1.027 198 K CA 0.045 56.332 56.287 0.001 0.000 0.989 198 K CB 0.723 33.242 32.500 0.032 0.000 0.935 198 K HN 0.898 nan 8.250 nan 0.000 0.475 199 T N -1.034 113.501 114.554 -0.031 0.000 2.907 199 T HA 0.819 5.169 4.350 -0.000 0.000 0.290 199 T C 0.029 174.712 174.700 -0.028 0.000 1.066 199 T CA -0.780 61.284 62.100 -0.061 0.000 1.012 199 T CB 2.266 71.087 68.868 -0.079 0.000 1.184 199 T HN 0.664 nan 8.240 nan 0.000 0.522 200 G N -1.523 107.254 108.800 -0.039 0.000 2.506 200 G HA2 0.665 4.625 3.960 -0.000 0.000 0.292 200 G HA3 0.665 4.625 3.960 -0.000 0.000 0.292 200 G C -0.858 174.039 174.900 -0.004 0.000 1.425 200 G CA -0.335 44.769 45.100 0.006 0.000 0.788 200 G HN 1.314 nan 8.290 nan 0.000 0.490 201 G N -1.084 107.735 108.800 0.033 0.000 2.742 201 G HA2 0.700 4.660 3.960 -0.000 0.000 0.296 201 G HA3 0.700 4.660 3.960 -0.000 0.000 0.296 201 G C -1.725 173.200 174.900 0.041 0.000 1.436 201 G CA -0.431 44.686 45.100 0.028 0.000 0.928 201 G HN 1.283 nan 8.290 nan 0.000 0.520 202 I N 0.874 121.459 120.570 0.025 0.000 2.569 202 I HA 0.741 4.911 4.170 -0.000 0.000 0.290 202 I C -1.471 174.663 176.117 0.029 0.000 1.088 202 I CA -1.177 60.138 61.300 0.024 0.000 1.047 202 I CB 1.790 39.786 38.000 -0.007 0.000 1.237 202 I HN 0.430 nan 8.210 nan 0.000 0.421 203 L N 7.424 128.672 121.223 0.041 0.000 2.350 203 L HA 0.628 4.968 4.340 -0.000 0.000 0.260 203 L C -1.075 175.820 176.870 0.041 0.000 1.015 203 L CA -0.943 53.922 54.840 0.042 0.000 0.821 203 L CB 2.281 44.371 42.059 0.051 0.000 1.370 203 L HN 0.480 nan 8.230 nan 0.000 0.416 204 I N 1.881 122.471 120.570 0.034 0.000 2.433 204 I HA 0.377 4.547 4.170 -0.000 0.000 0.292 204 I C -0.481 175.653 176.117 0.027 0.000 1.001 204 I CA -0.645 60.672 61.300 0.028 0.000 1.119 204 I CB 2.159 40.165 38.000 0.010 0.000 1.289 204 I HN 0.218 nan 8.210 nan 0.000 0.438 205 V N 8.018 127.949 119.914 0.028 0.000 2.555 205 V HA 0.121 4.241 4.120 -0.000 0.000 0.286 205 V C 0.831 176.923 176.094 -0.003 0.000 1.044 205 V CA -0.155 62.158 62.300 0.022 0.000 1.026 205 V CB 0.924 32.758 31.823 0.017 0.000 0.981 205 V HN 0.826 nan 8.190 nan 0.000 0.480 206 D N 2.008 122.406 120.400 -0.003 0.000 2.431 206 D HA 0.393 5.033 4.640 -0.000 0.000 0.213 206 D C 0.476 176.704 176.300 -0.120 0.000 1.130 206 D CA 0.636 54.562 54.000 -0.124 0.000 0.834 206 D CB 1.128 41.815 40.800 -0.188 0.000 0.985 206 D HN 0.743 nan 8.370 nan 0.000 0.504 207 G N -1.052 107.804 108.800 0.093 0.000 2.344 207 G HA2 0.332 4.292 3.960 -0.000 0.000 0.282 207 G HA3 0.332 4.292 3.960 -0.000 0.000 0.282 207 G C -1.913 173.116 174.900 0.214 0.000 1.281 207 G CA -0.284 44.970 45.100 0.257 0.000 0.877 207 G HN 0.360 nan 8.290 nan 0.000 0.494 208 C N 2.105 121.546 119.300 0.235 0.000 2.620 208 C HA 0.691 5.151 4.460 -0.000 0.000 0.356 208 C C -1.381 173.366 174.990 -0.405 0.000 1.082 208 C CA -1.014 57.952 59.018 -0.087 0.000 1.293 208 C CB 1.453 29.169 27.740 -0.039 0.000 1.836 208 C HN 0.579 nan 8.230 nan 0.000 0.453 209 P HA -0.112 nan 4.420 nan 0.000 0.223 209 P C 1.283 178.058 177.300 -0.876 0.000 1.144 209 P CA 1.514 63.525 63.100 -1.814 0.000 0.783 209 P CB -0.042 30.713 31.700 -1.574 0.000 0.771 210 F N 0.452 120.145 119.950 -0.429 0.000 2.456 210 F HA 0.034 4.561 4.527 -0.000 0.000 0.298 210 F C 2.037 177.762 175.800 -0.126 0.000 1.104 210 F CA 0.445 58.306 58.000 -0.232 0.000 1.435 210 F CB -0.160 38.750 39.000 -0.149 0.000 1.078 210 F HN -0.110 nan 8.300 nan 0.000 0.546 211 K N -1.225 119.225 120.400 0.084 0.000 2.438 211 K HA 0.011 4.331 4.320 -0.000 0.000 0.205 211 K C 0.875 177.624 176.600 0.248 0.000 1.033 211 K CA -0.358 56.016 56.287 0.146 0.000 1.089 211 K CB 0.120 32.706 32.500 0.143 0.000 0.857 211 K HN 0.085 nan 8.250 nan 0.000 0.522 212 W N 2.988 124.324 121.300 0.060 0.000 2.302 212 W HA -0.247 4.413 4.660 -0.000 0.000 0.320 212 W C 1.717 178.264 176.519 0.047 0.000 1.241 212 W CA 1.969 59.339 57.345 0.042 0.000 1.264 212 W CB -1.096 28.344 29.460 -0.033 0.000 1.154 212 W HN 0.331 nan 8.180 nan 0.000 0.483 213 D N -0.149 120.423 120.400 0.287 0.000 2.311 213 D HA -0.217 4.423 4.640 -0.000 0.000 0.212 213 D C 0.940 177.321 176.300 0.135 0.000 0.972 213 D CA 1.404 55.508 54.000 0.172 0.000 0.887 213 D CB -0.973 39.906 40.800 0.131 0.000 0.915 213 D HN 0.330 nan 8.370 nan 0.000 0.497 214 E N -0.773 119.517 120.200 0.150 0.000 2.444 214 E HA 0.319 4.669 4.350 -0.000 0.000 0.191 214 E C 1.117 177.793 176.600 0.126 0.000 1.041 214 E CA 0.196 56.667 56.400 0.118 0.000 0.883 214 E CB 0.307 30.071 29.700 0.106 0.000 1.024 214 E HN 0.428 nan 8.360 nan 0.000 0.470 215 G N 2.527 111.419 108.800 0.154 0.000 2.179 215 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.260 215 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.260 215 G C 0.205 175.224 174.900 0.198 0.000 0.977 215 G CA 0.272 45.463 45.100 0.152 0.000 0.641 215 G HN 0.361 nan 8.290 nan 0.000 0.533 216 D N 0.073 120.614 120.400 0.235 0.000 2.540 216 D HA 0.469 5.109 4.640 -0.000 0.000 0.237 216 D C -0.353 176.190 176.300 0.405 0.000 1.181 216 D CA 0.192 54.344 54.000 0.254 0.000 1.119 216 D CB -0.883 40.049 40.800 0.220 0.000 1.119 216 D HN 0.353 nan 8.370 nan 0.000 0.498 217 F N 1.647 121.665 119.950 0.113 0.000 2.660 217 F HA 0.202 4.729 4.527 -0.000 0.000 0.320 217 F C -1.873 173.941 175.800 0.023 0.000 1.099 217 F CA -0.945 57.095 58.000 0.068 0.000 1.061 217 F CB 1.257 40.217 39.000 -0.067 0.000 1.300 217 F HN -0.128 nan 8.300 nan 0.000 0.479 218 D N 5.051 124.981 120.400 -0.783 0.000 2.217 218 D HA 0.285 4.925 4.640 -0.000 0.000 0.243 218 D C 0.306 176.160 176.300 -0.743 0.000 1.054 218 D CA -0.361 53.326 54.000 -0.523 0.000 0.838 218 D CB 1.693 42.307 40.800 -0.310 0.000 1.162 218 D HN 0.521 nan 8.370 nan 0.000 0.472 219 N N 1.152 119.686 118.700 -0.278 0.000 2.300 219 N HA -0.044 4.696 4.740 -0.000 0.000 0.179 219 N C -0.097 175.344 175.510 -0.114 0.000 1.016 219 N CA 0.700 53.692 53.050 -0.097 0.000 0.876 219 N CB 0.343 38.856 38.487 0.043 0.000 0.979 219 N HN 0.410 nan 8.380 nan 0.000 0.432 220 N N 0.907 119.538 118.700 -0.115 0.000 2.362 220 N HA 0.284 5.024 4.740 -0.000 0.000 0.298 220 N C -0.279 175.171 175.510 -0.100 0.000 1.048 220 N CA -0.340 52.661 53.050 -0.081 0.000 0.858 220 N CB 2.217 40.677 38.487 -0.046 0.000 1.218 220 N HN -0.020 nan 8.380 nan 0.000 0.488 221 L N 0.969 122.145 121.223 -0.077 0.000 2.452 221 L HA 0.194 4.534 4.340 -0.000 0.000 0.267 221 L C 0.485 177.332 176.870 -0.038 0.000 1.188 221 L CA -0.753 54.047 54.840 -0.066 0.000 0.821 221 L CB 0.590 42.623 42.059 -0.045 0.000 1.102 221 L HN 0.149 nan 8.230 nan 0.000 0.470 222 V N 4.562 124.460 119.914 -0.027 0.000 2.420 222 V HA -0.050 4.070 4.120 -0.000 0.000 0.274 222 V C -1.173 174.933 176.094 0.020 0.000 1.003 222 V CA -0.667 61.632 62.300 -0.002 0.000 1.092 222 V CB 0.236 32.063 31.823 0.006 0.000 1.002 222 V HN 0.727 nan 8.190 nan 0.000 0.473 223 P HA -0.288 nan 4.420 nan 0.000 0.216 223 P C 1.645 179.004 177.300 0.098 0.000 1.151 223 P CA 2.023 65.148 63.100 0.041 0.000 0.953 223 P CB 0.004 31.721 31.700 0.028 0.000 0.789 224 H N -1.469 117.595 119.070 -0.009 0.000 2.353 224 H HA -0.125 4.431 4.556 -0.000 0.000 0.300 224 H C 2.128 177.452 175.328 -0.007 0.000 1.090 224 H CA 0.754 56.798 56.048 -0.006 0.000 1.327 224 H CB 0.097 29.857 29.762 -0.003 0.000 1.383 224 H HN 0.070 nan 8.280 nan 0.000 0.508 225 Q N 0.484 120.303 119.800 0.031 0.000 2.084 225 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 225 Q C 2.520 178.508 176.000 -0.020 0.000 0.978 225 Q CA 0.865 56.640 55.803 -0.046 0.000 0.844 225 Q CB -0.407 28.318 28.738 -0.022 0.000 0.898 225 Q HN 0.415 nan 8.270 nan 0.000 0.426 226 L N 1.322 122.549 121.223 0.008 0.000 2.017 226 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 226 L C 2.218 179.092 176.870 0.006 0.000 1.073 226 L CA 2.092 56.933 54.840 0.001 0.000 0.745 226 L CB -0.742 41.318 42.059 0.001 0.000 0.894 226 L HN 0.244 nan 8.230 nan 0.000 0.432 227 E N -0.704 119.520 120.200 0.040 0.000 2.085 227 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 227 E C 1.865 178.484 176.600 0.033 0.000 0.994 227 E CA 1.411 57.844 56.400 0.056 0.000 0.801 227 E CB -0.080 29.702 29.700 0.137 0.000 0.743 227 E HN 0.601 nan 8.360 nan 0.000 0.453 228 N N 0.581 119.284 118.700 0.005 0.000 2.084 228 N HA -0.200 4.540 4.740 -0.000 0.000 0.190 228 N C 1.925 177.414 175.510 -0.036 0.000 1.030 228 N CA 1.472 54.498 53.050 -0.040 0.000 0.849 228 N CB -0.393 38.019 38.487 -0.125 0.000 1.012 228 N HN 0.332 nan 8.380 nan 0.000 0.423 229 M N 0.767 120.346 119.600 -0.035 0.000 2.108 229 M HA -0.108 4.372 4.480 -0.000 0.000 0.261 229 M C 1.829 178.104 176.300 -0.043 0.000 1.066 229 M CA 1.402 56.681 55.300 -0.035 0.000 1.107 229 M CB -0.056 32.529 32.600 -0.025 0.000 1.356 229 M HN 0.019 nan 8.290 nan 0.000 0.406 230 I N 0.191 120.736 120.570 -0.041 0.000 2.226 230 I HA -0.325 3.845 4.170 -0.000 0.000 0.245 230 I C 2.238 178.308 176.117 -0.078 0.000 1.100 230 I CA 1.387 62.650 61.300 -0.062 0.000 1.374 230 I CB -0.510 37.457 38.000 -0.055 0.000 1.057 230 I HN 0.327 nan 8.210 nan 0.000 0.413 231 K N 1.021 121.394 120.400 -0.044 0.000 2.002 231 K HA -0.139 4.181 4.320 -0.000 0.000 0.209 231 K C 2.086 178.674 176.600 -0.019 0.000 1.048 231 K CA 1.495 57.770 56.287 -0.020 0.000 0.930 231 K CB -0.236 32.281 32.500 0.028 0.000 0.714 231 K HN 0.260 nan 8.250 nan 0.000 0.438 232 I N 1.182 121.735 120.570 -0.030 0.000 2.163 232 I HA -0.327 3.843 4.170 -0.000 0.000 0.243 232 I C 2.594 178.674 176.117 -0.062 0.000 1.085 232 I CA 1.337 62.614 61.300 -0.038 0.000 1.347 232 I CB -0.581 37.389 38.000 -0.050 0.000 1.044 232 I HN 0.178 nan 8.210 nan 0.000 0.408 233 A N 1.280 124.050 122.820 -0.084 0.000 1.851 233 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 233 A C 2.336 179.814 177.584 -0.176 0.000 1.195 233 A CA 1.547 53.511 52.037 -0.123 0.000 0.622 233 A CB -1.043 17.888 19.000 -0.116 0.000 0.831 233 A HN 0.381 nan 8.150 nan 0.000 0.444 234 L N -0.624 120.488 121.223 -0.185 0.000 2.081 234 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 234 L C 2.822 179.668 176.870 -0.040 0.000 1.080 234 L CA 1.163 55.855 54.840 -0.247 0.000 0.754 234 L CB -0.901 40.824 42.059 -0.556 0.000 0.893 234 L HN 0.545 nan 8.230 nan 0.000 0.433 235 G N -0.492 108.344 108.800 0.060 0.000 2.433 235 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.216 235 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.216 235 G C 1.763 176.689 174.900 0.042 0.000 1.186 235 G CA 0.816 46.012 45.100 0.160 0.000 0.779 235 G HN 0.477 nan 8.290 nan 0.000 0.543 236 A N -0.205 122.586 122.820 -0.050 0.000 1.933 236 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 236 A C 2.587 180.091 177.584 -0.135 0.000 1.175 236 A CA 1.812 53.797 52.037 -0.086 0.000 0.628 236 A CB -0.973 17.963 19.000 -0.108 0.000 0.814 236 A HN 0.429 nan 8.150 nan 0.000 0.444 237 C N -1.181 117.953 119.300 -0.276 0.000 2.432 237 C HA 0.061 4.521 4.460 -0.000 0.000 0.277 237 C C 3.339 178.179 174.990 -0.251 0.000 1.249 237 C CA 0.777 59.489 59.018 -0.510 0.000 1.725 237 C CB -1.316 25.614 27.740 -1.349 0.000 2.028 237 C HN 0.714 nan 8.230 nan 0.000 0.477 238 A N 0.691 123.502 122.820 -0.014 0.000 1.883 238 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 238 A C 2.150 179.817 177.584 0.140 0.000 1.186 238 A CA 1.866 54.066 52.037 0.270 0.000 0.624 238 A CB -0.505 18.723 19.000 0.380 0.000 0.822 238 A HN 0.711 nan 8.150 nan 0.000 0.444 239 K N -0.671 119.770 120.400 0.069 0.000 2.097 239 K HA -0.006 4.314 4.320 -0.000 0.000 0.205 239 K C 1.848 178.474 176.600 0.043 0.000 1.050 239 K CA 1.308 57.619 56.287 0.040 0.000 0.938 239 K CB -0.331 32.173 32.500 0.007 0.000 0.718 239 K HN 0.461 nan 8.250 nan 0.000 0.442 240 L N 0.346 121.593 121.223 0.040 0.000 2.131 240 L HA -0.071 4.268 4.340 -0.000 0.000 0.206 240 L C 2.487 179.489 176.870 0.220 0.000 1.087 240 L CA 0.754 55.655 54.840 0.102 0.000 0.767 240 L CB -0.379 41.718 42.059 0.064 0.000 0.917 240 L HN 0.145 nan 8.230 nan 0.000 0.441 241 A N -0.574 122.348 122.820 0.170 0.000 1.969 241 A HA -0.159 4.160 4.320 -0.000 0.000 0.218 241 A C 2.344 180.050 177.584 0.204 0.000 1.169 241 A CA 2.063 54.233 52.037 0.222 0.000 0.635 241 A CB -0.754 18.410 19.000 0.273 0.000 0.810 241 A HN 0.361 nan 8.150 nan 0.000 0.445 242 T N 0.292 114.933 114.554 0.146 0.000 2.708 242 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 242 T C 1.899 176.637 174.700 0.062 0.000 1.037 242 T CA 1.765 63.922 62.100 0.095 0.000 1.146 242 T CB -0.199 68.706 68.868 0.062 0.000 0.865 242 T HN 0.590 nan 8.240 nan 0.000 0.435 243 K N 0.164 120.584 120.400 0.032 0.000 2.057 243 K HA -0.086 4.234 4.320 -0.000 0.000 0.207 243 K C 2.095 178.618 176.600 -0.128 0.000 1.049 243 K CA 1.414 57.655 56.287 -0.076 0.000 0.931 243 K CB -0.332 32.072 32.500 -0.160 0.000 0.714 243 K HN 0.390 nan 8.250 nan 0.000 0.440 244 Y N 1.337 121.646 120.300 0.015 0.000 2.293 244 Y HA -0.093 4.457 4.550 -0.000 0.000 0.291 244 Y C 1.563 177.478 175.900 0.024 0.000 1.137 244 Y CA 0.479 58.590 58.100 0.019 0.000 1.202 244 Y CB -0.292 38.181 38.460 0.022 0.000 0.990 244 Y HN 0.050 nan 8.280 nan 0.000 0.537 245 A N 0.000 122.915 122.820 0.158 0.000 2.254 245 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 245 A CA 0.000 52.099 52.037 0.104 0.000 0.836 245 A CB 0.000 19.056 19.000 0.093 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486