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 3dug_1_C DATA FIRST_RESID 4 DATA SEQUENCE EDFLIKSKGY LDIQTGEIIK ADLLIRNGKI AEIGKINTKD ATVISIPDLI DATA SEQUENCE LIPGLMDSHV HIVGNDSKGE ESIADSSHMG TVWGVVNAEK TLMAGFTTVR DATA SEQUENCE NVGAANYADV SVRDAIERGV INGPTMLVSG PALGITGGHc DHNLLPPEFN DATA SEQUENCE YSSEGVVDSP WEARKMVRKN RKYGADLIXF cATGGVMSRN TDVNAKQFTL DATA SEQUENCE EEMKAIVDEA HNHGMKVAAH AHGLIGIKAA IKAGVDSVEH ASFIDDETID DATA SEQUENCE MAIKNNTVLS MDIFVSDYIL GEGAKAGIRE ESLNKERLVG KKQRENFMNA DATA SEQUENCE HRRGAIITFG TDAGIFDHGD NAKQFAYMVE WGMTPLEAIQ ASTIKTATLF DATA SEQUENCE GIENIGQIKE GFDADIVGVI ENPLANIRTL EEVAFVMKEG KVYKR 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.141 176.600 -0.766 0.000 1.382 4 E CA 0.000 56.193 56.400 -0.346 0.000 0.976 4 E CB 0.000 29.551 29.700 -0.249 0.000 0.812 5 D N 0.737 120.788 120.400 -0.582 0.000 2.362 5 D HA 0.409 5.049 4.640 -0.000 0.000 0.242 5 D C -0.812 175.028 176.300 -0.767 0.000 1.132 5 D CA 0.587 54.244 54.000 -0.571 0.000 0.907 5 D CB 0.355 41.012 40.800 -0.239 0.000 1.195 5 D HN 0.100 nan 8.370 nan 0.000 0.429 6 F N 0.339 120.296 119.950 0.011 0.000 2.576 6 F HA 0.406 4.933 4.527 -0.000 0.000 0.313 6 F C -0.504 175.300 175.800 0.007 0.000 1.078 6 F CA -1.126 56.882 58.000 0.013 0.000 0.921 6 F CB 1.178 40.195 39.000 0.028 0.000 1.232 6 F HN -0.001 nan 8.300 nan 0.000 0.459 7 L N 4.210 125.547 121.223 0.190 0.000 2.343 7 L HA 0.542 4.882 4.340 -0.000 0.000 0.278 7 L C -0.756 176.149 176.870 0.057 0.000 0.996 7 L CA -0.647 54.248 54.840 0.092 0.000 0.831 7 L CB 1.187 43.278 42.059 0.052 0.000 1.232 7 L HN 0.553 nan 8.230 nan 0.000 0.413 8 I N 5.779 126.367 120.570 0.030 0.000 2.282 8 I HA 0.184 4.354 4.170 -0.000 0.000 0.290 8 I C 0.216 176.305 176.117 -0.047 0.000 1.090 8 I CA -0.616 60.660 61.300 -0.040 0.000 1.231 8 I CB 0.383 38.349 38.000 -0.055 0.000 1.434 8 I HN 0.273 nan 8.210 nan 0.000 0.487 9 K N 4.846 125.210 120.400 -0.060 0.000 2.262 9 K HA 0.284 4.603 4.320 -0.000 0.000 0.288 9 K C -0.063 176.494 176.600 -0.072 0.000 1.090 9 K CA -0.007 56.252 56.287 -0.047 0.000 0.918 9 K CB 1.151 33.629 32.500 -0.036 0.000 1.139 9 K HN 0.535 nan 8.250 nan 0.000 0.462 10 S N 1.471 117.142 115.700 -0.048 0.000 2.689 10 S HA 0.266 4.736 4.470 -0.000 0.000 0.306 10 S C 1.024 175.606 174.600 -0.030 0.000 1.104 10 S CA -0.719 57.449 58.200 -0.053 0.000 0.973 10 S CB 1.525 64.708 63.200 -0.029 0.000 1.121 10 S HN 0.606 nan 8.310 nan 0.000 0.523 11 K N 0.519 120.899 120.400 -0.034 0.000 2.362 11 K HA 0.175 4.495 4.320 -0.000 0.000 0.200 11 K C 0.478 177.060 176.600 -0.030 0.000 1.046 11 K CA 0.884 57.152 56.287 -0.031 0.000 0.952 11 K CB -0.393 32.087 32.500 -0.033 0.000 0.753 11 K HN 0.875 nan 8.250 nan 0.000 0.466 12 G N 0.289 109.081 108.800 -0.014 0.000 2.397 12 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.453 12 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.453 12 G C -1.268 173.628 174.900 -0.007 0.000 1.579 12 G CA -0.604 44.478 45.100 -0.031 0.000 0.906 12 G HN 0.237 nan 8.290 nan 0.000 0.675 13 Y N 1.307 121.587 120.300 -0.033 0.000 2.316 13 Y HA 0.811 5.360 4.550 -0.000 0.000 0.324 13 Y C 0.141 176.018 175.900 -0.038 0.000 1.267 13 Y CA -1.771 56.310 58.100 -0.032 0.000 1.311 13 Y CB 1.398 39.843 38.460 -0.025 0.000 1.267 13 Y HN 0.751 nan 8.280 nan 0.000 0.516 14 L N 3.958 125.238 121.223 0.095 0.000 2.257 14 L HA 0.293 4.633 4.340 -0.000 0.000 0.290 14 L C -0.480 176.462 176.870 0.119 0.000 1.044 14 L CA -0.205 54.634 54.840 -0.003 0.000 0.810 14 L CB 0.546 42.600 42.059 -0.008 0.000 1.193 14 L HN 0.828 nan 8.230 nan 0.000 0.425 15 D N 4.421 124.826 120.400 0.008 0.000 2.344 15 D HA -0.050 4.590 4.640 -0.000 0.000 0.253 15 D C 1.155 177.469 176.300 0.024 0.000 1.255 15 D CA 0.025 54.074 54.000 0.081 0.000 0.894 15 D CB 0.895 41.709 40.800 0.024 0.000 1.067 15 D HN 0.734 nan 8.370 nan 0.000 0.492 16 I N 4.218 124.804 120.570 0.027 0.000 2.614 16 I HA -0.219 3.950 4.170 -0.000 0.000 0.258 16 I C 1.996 178.115 176.117 0.003 0.000 1.189 16 I CA 1.202 62.506 61.300 0.006 0.000 1.462 16 I CB 0.133 38.136 38.000 0.004 0.000 1.092 16 I HN 0.375 nan 8.210 nan 0.000 0.442 17 Q N -0.176 119.624 119.800 -0.000 0.000 2.049 17 Q HA -0.147 4.193 4.340 -0.000 0.000 0.198 17 Q C 2.350 178.350 176.000 0.000 0.000 0.971 17 Q CA 2.620 58.423 55.803 0.001 0.000 0.833 17 Q CB -0.367 28.368 28.738 -0.005 0.000 0.896 17 Q HN 0.685 nan 8.270 nan 0.000 0.434 18 T N -4.991 109.559 114.554 -0.007 0.000 2.866 18 T HA 0.252 4.602 4.350 -0.000 0.000 0.250 18 T C 1.451 176.141 174.700 -0.017 0.000 1.033 18 T CA 0.893 62.985 62.100 -0.013 0.000 1.145 18 T CB 0.091 68.945 68.868 -0.022 0.000 0.866 18 T HN 0.397 nan 8.240 nan 0.000 0.434 19 G N 0.529 109.314 108.800 -0.025 0.000 2.192 19 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.193 19 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.193 19 G C -0.250 174.620 174.900 -0.051 0.000 0.999 19 G CA -0.022 45.059 45.100 -0.031 0.000 0.659 19 G HN 0.732 nan 8.290 nan 0.000 0.503 20 E N 0.870 121.029 120.200 -0.069 0.000 2.146 20 E HA 0.558 4.908 4.350 -0.000 0.000 0.282 20 E C 1.251 177.758 176.600 -0.155 0.000 0.989 20 E CA -0.826 55.516 56.400 -0.097 0.000 0.799 20 E CB 0.393 30.036 29.700 -0.096 0.000 1.088 20 E HN 0.488 nan 8.360 nan 0.000 0.397 21 I N 3.270 123.750 120.570 -0.150 0.000 2.553 21 I HA 0.185 4.354 4.170 -0.000 0.000 0.295 21 I C -0.115 175.837 176.117 -0.274 0.000 1.128 21 I CA -0.010 61.172 61.300 -0.196 0.000 2.128 21 I CB -0.684 37.240 38.000 -0.127 0.000 1.543 21 I HN 0.354 nan 8.210 nan 0.000 0.970 22 I N 4.283 124.585 120.570 -0.447 0.000 2.671 22 I HA -0.002 4.168 4.170 -0.000 0.000 0.285 22 I C 0.971 176.809 176.117 -0.465 0.000 1.148 22 I CA 0.361 61.379 61.300 -0.470 0.000 1.386 22 I CB 0.026 37.697 38.000 -0.548 0.000 1.406 22 I HN 0.517 nan 8.210 nan 0.000 0.540 23 K N 6.638 126.909 120.400 -0.216 0.000 2.349 23 K HA 0.552 4.872 4.320 -0.000 0.000 0.289 23 K C -0.428 176.152 176.600 -0.033 0.000 1.064 23 K CA 0.027 56.248 56.287 -0.110 0.000 0.947 23 K CB 0.806 33.264 32.500 -0.070 0.000 1.007 23 K HN 0.797 nan 8.250 nan 0.000 0.478 24 A N 4.017 126.870 122.820 0.054 0.000 2.534 24 A HA 0.547 4.867 4.320 -0.000 0.000 0.300 24 A C -1.590 176.059 177.584 0.108 0.000 1.223 24 A CA -0.809 51.300 52.037 0.120 0.000 0.666 24 A CB 1.053 20.213 19.000 0.268 0.000 1.316 24 A HN 0.638 nan 8.150 nan 0.000 0.468 25 D N -0.204 120.246 120.400 0.084 0.000 2.350 25 D HA 0.669 5.309 4.640 -0.000 0.000 0.238 25 D C -1.115 175.207 176.300 0.036 0.000 0.989 25 D CA -0.051 53.979 54.000 0.050 0.000 0.921 25 D CB 1.678 42.494 40.800 0.028 0.000 1.297 25 D HN 0.410 nan 8.370 nan 0.000 0.490 26 L N 1.260 122.493 121.223 0.017 0.000 2.376 26 L HA 0.391 4.731 4.340 -0.000 0.000 0.275 26 L C -0.808 176.076 176.870 0.024 0.000 0.987 26 L CA -0.994 53.844 54.840 -0.003 0.000 0.828 26 L CB 1.934 43.977 42.059 -0.028 0.000 1.249 26 L HN 0.082 nan 8.230 nan 0.000 0.409 27 L N 5.058 126.293 121.223 0.020 0.000 2.265 27 L HA 0.505 4.845 4.340 -0.000 0.000 0.288 27 L C -0.645 176.253 176.870 0.045 0.000 1.058 27 L CA 0.070 54.929 54.840 0.032 0.000 0.809 27 L CB 0.676 42.742 42.059 0.012 0.000 1.179 27 L HN 0.346 nan 8.230 nan 0.000 0.429 28 I N 6.255 126.877 120.570 0.087 0.000 2.355 28 I HA 0.462 4.632 4.170 -0.000 0.000 0.288 28 I C -0.245 175.908 176.117 0.060 0.000 0.999 28 I CA -0.361 61.009 61.300 0.117 0.000 1.163 28 I CB 1.195 39.335 38.000 0.233 0.000 1.316 28 I HN 0.732 nan 8.210 nan 0.000 0.454 29 R N 3.678 124.195 120.500 0.028 0.000 2.651 29 R HA 0.557 4.897 4.340 -0.000 0.000 0.278 29 R C -0.275 176.033 176.300 0.013 0.000 1.010 29 R CA -0.767 55.321 56.100 -0.020 0.000 0.896 29 R CB 0.994 31.262 30.300 -0.054 0.000 1.211 29 R HN 0.362 nan 8.270 nan 0.000 0.456 30 N N 0.509 119.214 118.700 0.008 0.000 2.708 30 N HA -0.190 4.550 4.740 -0.000 0.000 0.251 30 N C 0.723 176.265 175.510 0.052 0.000 1.123 30 N CA 1.969 55.035 53.050 0.026 0.000 0.739 30 N CB -0.955 37.541 38.487 0.014 0.000 1.113 30 N HN 1.197 nan 8.380 nan 0.000 0.561 31 G N -1.960 106.889 108.800 0.081 0.000 2.153 31 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.252 31 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.252 31 G C 0.017 174.966 174.900 0.082 0.000 0.994 31 G CA 1.061 46.218 45.100 0.093 0.000 0.698 31 G HN 0.550 nan 8.290 nan 0.000 0.521 32 K N -0.788 119.657 120.400 0.074 0.000 2.295 32 K HA 0.757 5.077 4.320 -0.000 0.000 0.239 32 K C 0.264 176.907 176.600 0.072 0.000 0.991 32 K CA -1.028 55.304 56.287 0.074 0.000 0.845 32 K CB 1.621 34.158 32.500 0.062 0.000 1.197 32 K HN 0.112 nan 8.250 nan 0.000 0.441 33 I N 2.481 123.093 120.570 0.071 0.000 2.308 33 I HA 0.094 4.264 4.170 -0.000 0.000 0.293 33 I C 0.767 176.901 176.117 0.028 0.000 1.078 33 I CA -0.039 61.283 61.300 0.036 0.000 1.292 33 I CB 1.019 39.019 38.000 -0.000 0.000 1.423 33 I HN 0.795 nan 8.210 nan 0.000 0.493 34 A N 5.959 128.792 122.820 0.021 0.000 1.878 34 A HA 0.147 4.466 4.320 -0.000 0.000 0.213 34 A C 0.823 178.410 177.584 0.005 0.000 1.192 34 A CA 0.817 52.864 52.037 0.016 0.000 0.619 34 A CB 0.203 19.209 19.000 0.011 0.000 0.837 34 A HN 0.627 nan 8.150 nan 0.000 0.446 35 E N -0.648 119.550 120.200 -0.003 0.000 2.272 35 E HA 0.596 4.946 4.350 -0.000 0.000 0.269 35 E C -1.647 174.942 176.600 -0.017 0.000 0.877 35 E CA -0.346 56.051 56.400 -0.006 0.000 0.755 35 E CB 2.038 31.739 29.700 0.001 0.000 1.192 35 E HN 0.332 nan 8.360 nan 0.000 0.422 36 I N 1.350 121.911 120.570 -0.015 0.000 2.465 36 I HA 0.611 4.781 4.170 -0.000 0.000 0.291 36 I C 0.551 176.690 176.117 0.038 0.000 1.014 36 I CA -0.239 61.055 61.300 -0.010 0.000 1.093 36 I CB 1.785 39.759 38.000 -0.044 0.000 1.267 36 I HN 0.778 nan 8.210 nan 0.000 0.431 37 G N 5.287 114.126 108.800 0.065 0.000 2.352 37 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.324 37 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.324 37 G C -1.017 173.906 174.900 0.039 0.000 1.249 37 G CA -0.970 44.166 45.100 0.060 0.000 1.053 37 G HN 0.512 nan 8.290 nan 0.000 0.492 38 K N 0.285 120.701 120.400 0.026 0.000 2.349 38 K HA 0.464 4.784 4.320 -0.000 0.000 0.289 38 K C -0.105 176.503 176.600 0.013 0.000 1.064 38 K CA 0.112 56.409 56.287 0.017 0.000 0.947 38 K CB 0.462 32.969 32.500 0.011 0.000 1.007 38 K HN 0.372 nan 8.250 nan 0.000 0.478 39 I N 1.929 122.506 120.570 0.012 0.000 2.525 39 I HA 0.088 4.258 4.170 -0.000 0.000 0.301 39 I C 0.320 176.439 176.117 0.005 0.000 0.992 39 I CA -1.013 60.292 61.300 0.008 0.000 1.162 39 I CB 1.220 39.225 38.000 0.008 0.000 1.332 39 I HN 0.421 nan 8.210 nan 0.000 0.458 40 N N 2.521 121.223 118.700 0.002 0.000 2.348 40 N HA -0.108 4.631 4.740 -0.000 0.000 0.286 40 N C 0.023 175.532 175.510 -0.002 0.000 1.371 40 N CA 0.375 53.424 53.050 -0.001 0.000 0.966 40 N CB 0.134 38.620 38.487 -0.002 0.000 1.356 40 N HN 0.676 nan 8.380 nan 0.000 0.490 41 T N 2.646 117.200 114.554 -0.001 0.000 2.978 41 T HA 0.073 4.423 4.350 -0.000 0.000 0.278 41 T C 0.999 175.696 174.700 -0.005 0.000 0.945 41 T CA 0.031 62.130 62.100 -0.001 0.000 1.070 41 T CB -0.059 68.810 68.868 0.002 0.000 0.948 41 T HN 0.615 nan 8.240 nan 0.000 0.617 42 K N 2.901 123.295 120.400 -0.011 0.000 2.306 42 K HA 0.173 4.493 4.320 -0.000 0.000 0.200 42 K C 0.709 177.297 176.600 -0.020 0.000 1.083 42 K CA 0.286 56.565 56.287 -0.014 0.000 0.959 42 K CB 0.457 32.947 32.500 -0.017 0.000 0.994 42 K HN 0.492 nan 8.250 nan 0.000 0.492 43 D N -0.753 119.630 120.400 -0.028 0.000 3.066 43 D HA 0.325 4.965 4.640 -0.000 0.000 0.225 43 D C -0.163 176.111 176.300 -0.044 0.000 1.397 43 D CA 0.440 54.415 54.000 -0.043 0.000 1.344 43 D CB 0.550 41.310 40.800 -0.066 0.000 0.934 43 D HN 0.217 nan 8.370 nan 0.000 0.202 44 A N -0.588 122.191 122.820 -0.068 0.000 3.521 44 A HA 0.640 4.960 4.320 -0.000 0.000 0.181 44 A C -0.121 177.459 177.584 -0.008 0.000 1.386 44 A CA -0.079 51.923 52.037 -0.058 0.000 0.873 44 A CB -0.302 18.622 19.000 -0.127 0.000 1.634 44 A HN 0.323 nan 8.150 nan 0.000 0.551 45 T N -1.256 113.331 114.554 0.054 0.000 2.828 45 T HA 0.502 4.852 4.350 -0.000 0.000 0.290 45 T C -0.263 174.535 174.700 0.164 0.000 1.019 45 T CA -0.398 61.778 62.100 0.127 0.000 1.031 45 T CB 0.741 69.722 68.868 0.188 0.000 1.001 45 T HN 0.594 nan 8.240 nan 0.000 0.531 46 V N 1.722 121.703 119.914 0.110 0.000 2.409 46 V HA 0.342 4.462 4.120 -0.000 0.000 0.291 46 V C 0.109 176.232 176.094 0.049 0.000 1.020 46 V CA -0.887 61.461 62.300 0.079 0.000 0.848 46 V CB 1.232 33.077 31.823 0.037 0.000 0.990 46 V HN 0.805 nan 8.190 nan 0.000 0.430 47 I N 3.835 124.423 120.570 0.030 0.000 2.260 47 I HA 0.148 4.318 4.170 -0.000 0.000 0.297 47 I C 0.833 176.894 176.117 -0.093 0.000 1.143 47 I CA 0.456 61.725 61.300 -0.052 0.000 1.271 47 I CB 0.790 38.728 38.000 -0.103 0.000 1.461 47 I HN 0.587 nan 8.210 nan 0.000 0.530 48 S N 7.542 123.201 115.700 -0.069 0.000 2.416 48 S HA 0.383 4.853 4.470 -0.000 0.000 0.302 48 S C -0.093 174.447 174.600 -0.100 0.000 1.120 48 S CA -0.351 57.808 58.200 -0.069 0.000 1.067 48 S CB -0.063 63.114 63.200 -0.037 0.000 1.057 48 S HN 0.574 nan 8.310 nan 0.000 0.518 49 I N 7.381 127.868 120.570 -0.139 0.000 2.933 49 I HA 0.390 4.560 4.170 -0.000 0.000 0.306 49 I C -2.379 173.663 176.117 -0.125 0.000 1.516 49 I CA -1.864 59.336 61.300 -0.166 0.000 0.819 49 I CB 1.564 39.368 38.000 -0.327 0.000 2.085 49 I HN 0.424 nan 8.210 nan 0.000 0.621 50 P HA 0.184 nan 4.420 nan 0.000 0.249 50 P C 0.485 177.757 177.300 -0.046 0.000 1.229 50 P CA 0.521 63.586 63.100 -0.058 0.000 0.788 50 P CB 0.206 31.881 31.700 -0.042 0.000 1.072 51 D N -0.805 119.568 120.400 -0.045 0.000 2.347 51 D HA 0.063 4.702 4.640 -0.000 0.000 0.213 51 D C 0.408 176.690 176.300 -0.031 0.000 0.985 51 D CA 0.663 54.644 54.000 -0.032 0.000 0.879 51 D CB 0.002 40.788 40.800 -0.023 0.000 0.919 51 D HN 0.165 nan 8.370 nan 0.000 0.526 52 L N 1.024 122.221 121.223 -0.043 0.000 2.307 52 L HA 0.410 4.750 4.340 -0.000 0.000 0.284 52 L C -0.289 176.565 176.870 -0.028 0.000 1.023 52 L CA -0.999 53.821 54.840 -0.033 0.000 0.810 52 L CB 1.924 43.959 42.059 -0.040 0.000 1.231 52 L HN -0.210 nan 8.230 nan 0.000 0.423 53 I N 3.504 124.064 120.570 -0.017 0.000 2.441 53 I HA 0.107 4.277 4.170 -0.000 0.000 0.287 53 I C -0.171 175.954 176.117 0.013 0.000 1.049 53 I CA 0.032 61.325 61.300 -0.011 0.000 1.381 53 I CB 0.880 38.864 38.000 -0.027 0.000 1.409 53 I HN 0.275 nan 8.210 nan 0.000 0.523 54 L N 7.847 129.098 121.223 0.045 0.000 2.289 54 L HA 0.569 4.908 4.340 -0.000 0.000 0.285 54 L C -0.134 176.784 176.870 0.080 0.000 1.049 54 L CA -0.181 54.709 54.840 0.083 0.000 0.804 54 L CB 1.035 43.165 42.059 0.118 0.000 1.195 54 L HN 0.452 nan 8.230 nan 0.000 0.428 55 I N 1.031 121.628 120.570 0.045 0.000 2.957 55 I HA 0.766 4.935 4.170 -0.000 0.000 0.310 55 I C -2.597 173.524 176.117 0.007 0.000 1.063 55 I CA -2.622 58.683 61.300 0.008 0.000 1.033 55 I CB 2.057 40.017 38.000 -0.067 0.000 1.230 55 I HN 0.335 nan 8.210 nan 0.000 0.447 56 P HA 0.181 nan 4.420 nan 0.000 0.272 56 P C -0.006 177.275 177.300 -0.032 0.000 1.223 56 P CA -0.049 63.051 63.100 0.001 0.000 0.784 56 P CB 0.495 32.203 31.700 0.013 0.000 0.923 57 G N 2.583 111.375 108.800 -0.013 0.000 2.265 57 G HA2 0.102 4.062 3.960 -0.000 0.000 0.240 57 G HA3 0.102 4.062 3.960 -0.000 0.000 0.240 57 G C -0.122 174.734 174.900 -0.073 0.000 1.270 57 G CA -0.316 44.759 45.100 -0.042 0.000 0.901 57 G HN 0.398 nan 8.290 nan 0.000 0.507 58 L N 1.647 122.746 121.223 -0.206 0.000 2.436 58 L HA 0.417 4.757 4.340 -0.000 0.000 0.265 58 L C 0.806 177.687 176.870 0.018 0.000 1.168 58 L CA -0.021 54.639 54.840 -0.300 0.000 0.815 58 L CB 0.891 42.391 42.059 -0.932 0.000 1.109 58 L HN 0.373 nan 8.230 nan 0.000 0.462 59 M N 1.809 121.540 119.600 0.218 0.000 2.464 59 M HA 0.357 4.837 4.480 -0.000 0.000 0.308 59 M C -1.297 175.411 176.300 0.681 0.000 1.127 59 M CA -0.602 54.969 55.300 0.452 0.000 0.913 59 M CB 2.360 35.080 32.600 0.200 0.000 1.689 59 M HN 0.386 nan 8.290 nan 0.000 0.445 60 D N 0.676 121.454 120.400 0.630 0.000 2.502 60 D HA 0.312 4.952 4.640 -0.000 0.000 0.249 60 D C 0.224 176.791 176.300 0.445 0.000 1.092 60 D CA -0.074 54.210 54.000 0.472 0.000 0.839 60 D CB 1.784 42.664 40.800 0.134 0.000 1.264 60 D HN 0.694 nan 8.370 nan 0.000 0.511 61 S N 2.339 118.275 115.700 0.395 0.000 2.575 61 S HA 0.042 4.512 4.470 -0.000 0.000 0.215 61 S C 0.428 175.137 174.600 0.181 0.000 0.966 61 S CA 0.019 58.480 58.200 0.435 0.000 0.911 61 S CB -0.130 63.315 63.200 0.409 0.000 0.780 61 S HN 0.580 nan 8.310 nan 0.000 0.514 62 H N 0.509 119.565 119.070 -0.024 0.000 2.895 62 H HA 0.530 5.086 4.556 -0.000 0.000 0.282 62 H C -0.972 174.236 175.328 -0.200 0.000 1.338 62 H CA -0.600 55.362 56.048 -0.143 0.000 1.595 62 H CB 1.178 30.845 29.762 -0.157 0.000 1.771 62 H HN 0.269 nan 8.280 nan 0.000 0.573 63 V N 0.858 120.625 119.914 -0.245 0.000 3.074 63 V HA 0.549 4.669 4.120 -0.000 0.000 0.314 63 V C -0.505 175.301 176.094 -0.480 0.000 1.117 63 V CA -0.823 61.346 62.300 -0.217 0.000 1.014 63 V CB 2.514 34.283 31.823 -0.090 0.000 1.057 63 V HN 0.720 nan 8.190 nan 0.000 0.438 64 H N 2.405 121.496 119.070 0.034 0.000 2.380 64 H HA 0.486 5.042 4.556 -0.000 0.000 0.231 64 H C 0.727 176.076 175.328 0.036 0.000 1.415 64 H CA -0.237 55.813 56.048 0.004 0.000 1.433 64 H CB 1.380 31.132 29.762 -0.017 0.000 1.544 64 H HN 0.640 nan 8.280 nan 0.000 0.503 65 I N 0.548 121.095 120.570 -0.039 0.000 2.226 65 I HA -0.155 4.015 4.170 -0.000 0.000 0.245 65 I C 1.194 177.207 176.117 -0.173 0.000 1.100 65 I CA 1.110 62.232 61.300 -0.297 0.000 1.374 65 I CB 0.475 38.322 38.000 -0.254 0.000 1.057 65 I HN 0.152 nan 8.210 nan 0.000 0.413 66 V N 1.208 121.085 119.914 -0.062 0.000 2.432 66 V HA 0.749 4.869 4.120 -0.000 0.000 0.275 66 V C -0.087 176.005 176.094 -0.003 0.000 1.043 66 V CA 0.174 62.462 62.300 -0.020 0.000 0.925 66 V CB 0.505 32.314 31.823 -0.023 0.000 0.985 66 V HN 0.339 nan 8.190 nan 0.000 0.466 67 G N 4.289 113.092 108.800 0.005 0.000 2.376 67 G HA2 0.102 4.062 3.960 -0.000 0.000 0.302 67 G HA3 0.102 4.062 3.960 -0.000 0.000 0.302 67 G C -1.486 173.371 174.900 -0.070 0.000 1.586 67 G CA -0.879 44.199 45.100 -0.038 0.000 0.907 67 G HN 0.944 nan 8.290 nan 0.000 0.655 68 N N 0.689 119.327 118.700 -0.103 0.000 2.405 68 N HA 0.237 4.977 4.740 -0.000 0.000 0.260 68 N C 0.344 175.544 175.510 -0.518 0.000 1.152 68 N CA -0.365 52.578 53.050 -0.179 0.000 0.948 68 N CB 1.125 39.595 38.487 -0.028 0.000 1.111 68 N HN 0.425 nan 8.380 nan 0.000 0.485 69 D N 0.724 120.321 120.400 -1.339 0.000 2.339 69 D HA 0.017 4.657 4.640 -0.000 0.000 0.217 69 D C -0.175 175.643 176.300 -0.802 0.000 1.050 69 D CA 0.357 53.578 54.000 -1.299 0.000 0.856 69 D CB 0.237 39.908 40.800 -1.882 0.000 0.922 69 D HN 0.338 nan 8.370 nan 0.000 0.518 70 S N 1.531 117.033 115.700 -0.330 0.000 2.549 70 S HA 0.113 4.583 4.470 -0.000 0.000 0.283 70 S C 0.639 175.240 174.600 0.001 0.000 1.320 70 S CA 0.009 58.278 58.200 0.116 0.000 1.058 70 S CB 1.199 64.599 63.200 0.335 0.000 0.882 70 S HN -0.012 nan 8.310 nan 0.000 0.498 71 K N 1.117 121.533 120.400 0.027 0.000 2.316 71 K HA 0.821 5.141 4.320 -0.000 0.000 0.234 71 K C 0.595 177.208 176.600 0.021 0.000 1.054 71 K CA -0.328 55.960 56.287 0.002 0.000 0.879 71 K CB 1.100 33.595 32.500 -0.008 0.000 1.252 71 K HN 0.905 nan 8.250 nan 0.000 0.471 72 G N 0.627 109.432 108.800 0.007 0.000 2.757 72 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.638 72 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.638 72 G C 0.377 175.282 174.900 0.007 0.000 1.344 72 G CA 0.068 45.174 45.100 0.010 0.000 0.855 72 G HN 0.535 nan 8.290 nan 0.000 0.537 73 E N 0.510 120.714 120.200 0.006 0.000 2.150 73 E HA -0.043 4.307 4.350 -0.000 0.000 0.193 73 E C 2.282 178.886 176.600 0.008 0.000 0.985 73 E CA 1.586 57.988 56.400 0.003 0.000 0.814 73 E CB -0.115 29.587 29.700 0.002 0.000 0.752 73 E HN 0.815 nan 8.360 nan 0.000 0.466 74 E N 0.889 121.098 120.200 0.016 0.000 2.333 74 E HA -0.144 4.206 4.350 -0.000 0.000 0.198 74 E C 1.604 178.219 176.600 0.026 0.000 1.007 74 E CA 1.379 57.791 56.400 0.021 0.000 0.845 74 E CB -0.081 29.635 29.700 0.028 0.000 0.766 74 E HN 0.171 nan 8.360 nan 0.000 0.507 75 S N -0.582 115.134 115.700 0.028 0.000 2.557 75 S HA 0.140 4.610 4.470 -0.000 0.000 0.223 75 S C 1.535 176.143 174.600 0.013 0.000 0.969 75 S CA -0.425 57.796 58.200 0.035 0.000 0.927 75 S CB 0.018 63.249 63.200 0.051 0.000 0.806 75 S HN 0.167 nan 8.310 nan 0.000 0.489 76 I N 2.198 122.769 120.570 0.001 0.000 2.394 76 I HA 0.175 4.345 4.170 -0.000 0.000 0.251 76 I C 1.982 178.083 176.117 -0.026 0.000 1.136 76 I CA 1.120 62.410 61.300 -0.016 0.000 1.425 76 I CB -0.205 37.784 38.000 -0.019 0.000 1.079 76 I HN 0.456 nan 8.210 nan 0.000 0.425 77 A N -0.681 122.130 122.820 -0.015 0.000 2.574 77 A HA 0.241 4.561 4.320 -0.000 0.000 0.283 77 A C 0.134 177.713 177.584 -0.008 0.000 1.270 77 A CA -0.422 51.603 52.037 -0.020 0.000 0.945 77 A CB -0.594 18.398 19.000 -0.013 0.000 1.127 77 A HN 0.190 nan 8.150 nan 0.000 0.522 78 D N 1.714 122.115 120.400 0.002 0.000 2.443 78 D HA 0.235 4.875 4.640 -0.000 0.000 0.239 78 D C 1.096 177.405 176.300 0.014 0.000 1.136 78 D CA 0.632 54.645 54.000 0.022 0.000 0.879 78 D CB 1.146 41.973 40.800 0.044 0.000 1.195 78 D HN 0.432 nan 8.370 nan 0.000 0.443 79 S N 0.522 116.246 115.700 0.040 0.000 2.634 79 S HA 0.095 4.565 4.470 -0.000 0.000 0.261 79 S C 1.386 176.002 174.600 0.028 0.000 1.271 79 S CA 0.100 58.329 58.200 0.048 0.000 0.985 79 S CB 0.922 64.198 63.200 0.126 0.000 0.968 79 S HN 0.387 nan 8.310 nan 0.000 0.568 80 S N -0.299 115.381 115.700 -0.034 0.000 2.481 80 S HA -0.081 4.389 4.470 -0.000 0.000 0.231 80 S C 1.469 175.983 174.600 -0.143 0.000 0.996 80 S CA 0.521 58.652 58.200 -0.116 0.000 0.942 80 S CB -0.928 62.155 63.200 -0.195 0.000 0.768 80 S HN 0.816 nan 8.310 nan 0.000 0.520 81 H N 0.256 119.330 119.070 0.007 0.000 2.491 81 H HA 0.103 4.658 4.556 -0.000 0.000 0.290 81 H C 1.919 177.264 175.328 0.028 0.000 1.050 81 H CA 1.493 57.548 56.048 0.011 0.000 1.309 81 H CB -0.223 29.538 29.762 -0.001 0.000 1.392 81 H HN 0.440 nan 8.280 nan 0.000 0.554 82 M N 0.728 120.414 119.600 0.144 0.000 2.159 82 M HA -0.036 4.443 4.480 -0.000 0.000 0.263 82 M C 2.410 178.852 176.300 0.238 0.000 1.063 82 M CA 1.499 56.893 55.300 0.158 0.000 1.110 82 M CB -0.640 32.062 32.600 0.171 0.000 1.374 82 M HN 0.176 nan 8.290 nan 0.000 0.411 83 G N -1.843 107.053 108.800 0.161 0.000 2.443 83 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.219 83 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.219 83 G C 1.402 176.374 174.900 0.120 0.000 1.131 83 G CA 1.329 46.515 45.100 0.143 0.000 0.775 83 G HN 0.505 nan 8.290 nan 0.000 0.547 84 T N 0.635 115.231 114.554 0.071 0.000 2.812 84 T HA -0.048 4.302 4.350 -0.000 0.000 0.264 84 T C 2.585 177.319 174.700 0.057 0.000 1.042 84 T CA 0.953 63.083 62.100 0.050 0.000 1.140 84 T CB -0.136 68.756 68.868 0.040 0.000 0.870 84 T HN 0.061 nan 8.240 nan 0.000 0.445 85 V N 0.070 120.014 119.914 0.051 0.000 2.255 85 V HA -0.204 3.916 4.120 -0.000 0.000 0.247 85 V C 2.089 178.148 176.094 -0.058 0.000 1.051 85 V CA 1.589 63.867 62.300 -0.038 0.000 1.018 85 V CB -0.773 30.984 31.823 -0.109 0.000 0.641 85 V HN 0.597 nan 8.190 nan 0.000 0.445 86 W N 0.542 121.828 121.300 -0.023 0.000 2.325 86 W HA -0.118 4.541 4.660 -0.001 0.000 0.299 86 W C 2.499 178.973 176.519 -0.075 0.000 1.215 86 W CA 1.329 58.651 57.345 -0.037 0.000 1.244 86 W CB -0.803 28.640 29.460 -0.028 0.000 1.140 86 W HN 0.326 nan 8.180 nan 0.000 0.523 87 G N -0.152 108.737 108.800 0.149 0.000 2.440 87 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.218 87 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.218 87 G C 1.406 176.296 174.900 -0.016 0.000 1.154 87 G CA 1.585 46.697 45.100 0.021 0.000 0.767 87 G HN 0.158 nan 8.290 nan 0.000 0.552 88 V N 0.543 120.452 119.914 -0.009 0.000 2.295 88 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 88 V C 3.022 179.097 176.094 -0.032 0.000 1.049 88 V CA 1.573 63.855 62.300 -0.029 0.000 1.024 88 V CB -0.611 31.191 31.823 -0.036 0.000 0.648 88 V HN 0.248 nan 8.190 nan 0.000 0.447 89 V N 0.827 120.725 119.914 -0.026 0.000 2.287 89 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 89 V C 2.281 178.390 176.094 0.025 0.000 1.053 89 V CA 2.325 64.620 62.300 -0.008 0.000 1.027 89 V CB -0.844 30.961 31.823 -0.030 0.000 0.646 89 V HN 0.584 nan 8.190 nan 0.000 0.447 90 N N 0.136 118.846 118.700 0.016 0.000 2.331 90 N HA -0.023 4.717 4.740 -0.000 0.000 0.180 90 N C 1.807 177.230 175.510 -0.145 0.000 1.019 90 N CA 1.341 54.331 53.050 -0.100 0.000 0.881 90 N CB -0.329 37.926 38.487 -0.387 0.000 0.972 90 N HN 0.502 nan 8.380 nan 0.000 0.435 91 A N 1.229 123.982 122.820 -0.112 0.000 1.873 91 A HA -0.172 4.148 4.320 -0.000 0.000 0.215 91 A C 2.198 179.744 177.584 -0.063 0.000 1.186 91 A CA 1.613 53.595 52.037 -0.092 0.000 0.616 91 A CB -0.565 18.388 19.000 -0.079 0.000 0.823 91 A HN 0.387 nan 8.150 nan 0.000 0.442 92 E N 0.094 120.266 120.200 -0.047 0.000 2.038 92 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 92 E C 1.946 178.545 176.600 -0.002 0.000 1.000 92 E CA 1.688 58.067 56.400 -0.036 0.000 0.803 92 E CB -0.168 29.522 29.700 -0.017 0.000 0.750 92 E HN 0.576 nan 8.360 nan 0.000 0.448 93 K N -0.482 119.934 120.400 0.027 0.000 2.160 93 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 93 K C 2.195 178.850 176.600 0.091 0.000 1.047 93 K CA 1.732 58.061 56.287 0.071 0.000 0.930 93 K CB -0.123 32.439 32.500 0.104 0.000 0.720 93 K HN 0.195 nan 8.250 nan 0.000 0.450 94 T N 1.502 116.093 114.554 0.062 0.000 2.812 94 T HA -0.091 4.259 4.350 -0.000 0.000 0.264 94 T C 1.691 176.480 174.700 0.150 0.000 1.042 94 T CA 0.784 62.939 62.100 0.092 0.000 1.140 94 T CB -0.120 68.762 68.868 0.024 0.000 0.870 94 T HN 0.089 nan 8.240 nan 0.000 0.445 95 L N 0.998 122.251 121.223 0.050 0.000 2.056 95 L HA 0.053 4.393 4.340 -0.000 0.000 0.207 95 L C 2.070 178.955 176.870 0.024 0.000 1.078 95 L CA 1.683 56.522 54.840 -0.001 0.000 0.749 95 L CB -0.638 41.317 42.059 -0.173 0.000 0.901 95 L HN 0.121 nan 8.230 nan 0.000 0.433 96 M N -0.502 119.119 119.600 0.034 0.000 2.358 96 M HA -0.019 4.461 4.480 -0.000 0.000 0.264 96 M C 2.060 178.419 176.300 0.098 0.000 1.064 96 M CA 1.294 56.627 55.300 0.055 0.000 1.093 96 M CB -1.651 30.984 32.600 0.058 0.000 1.401 96 M HN 0.450 nan 8.290 nan 0.000 0.440 97 A N -0.733 122.187 122.820 0.167 0.000 2.238 97 A HA 0.435 4.755 4.320 -0.000 0.000 0.208 97 A C 1.625 179.345 177.584 0.226 0.000 1.177 97 A CA 0.827 53.010 52.037 0.244 0.000 0.804 97 A CB -0.677 18.536 19.000 0.354 0.000 0.823 97 A HN 0.622 nan 8.150 nan 0.000 0.482 98 G N -1.952 106.921 108.800 0.122 0.000 2.131 98 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.223 98 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.223 98 G C -0.145 174.664 174.900 -0.151 0.000 0.990 98 G CA -0.040 45.034 45.100 -0.045 0.000 0.671 98 G HN 0.339 nan 8.290 nan 0.000 0.521 99 F N 1.647 121.629 119.950 0.053 0.000 2.361 99 F HA 0.495 5.022 4.527 -0.000 0.000 0.364 99 F C 1.667 177.492 175.800 0.041 0.000 1.120 99 F CA 0.300 58.345 58.000 0.075 0.000 1.102 99 F CB 1.787 40.857 39.000 0.117 0.000 1.183 99 F HN 0.100 nan 8.300 nan 0.000 0.476 100 T N -2.307 112.345 114.554 0.163 0.000 3.014 100 T HA 0.161 4.511 4.350 -0.000 0.000 0.250 100 T C 0.511 175.285 174.700 0.124 0.000 1.060 100 T CA 0.120 62.277 62.100 0.095 0.000 1.040 100 T CB 0.127 69.026 68.868 0.053 0.000 0.971 100 T HN 0.400 nan 8.240 nan 0.000 0.497 101 T N 2.377 117.054 114.554 0.205 0.000 3.011 101 T HA 0.636 4.986 4.350 -0.000 0.000 0.303 101 T C -0.830 174.078 174.700 0.348 0.000 0.997 101 T CA -0.691 61.553 62.100 0.241 0.000 1.007 101 T CB 1.949 70.989 68.868 0.288 0.000 1.017 101 T HN 0.424 nan 8.240 nan 0.000 0.443 102 V N 1.212 121.238 119.914 0.187 0.000 3.001 102 V HA 0.768 4.888 4.120 -0.000 0.000 0.314 102 V C -0.561 175.431 176.094 -0.170 0.000 1.099 102 V CA -1.510 60.870 62.300 0.133 0.000 0.989 102 V CB 2.244 34.112 31.823 0.074 0.000 1.040 102 V HN 0.799 nan 8.190 nan 0.000 0.434 103 R N 2.165 122.519 120.500 -0.243 0.000 2.272 103 R HA 0.425 4.765 4.340 -0.000 0.000 0.323 103 R C -0.392 175.743 176.300 -0.274 0.000 1.002 103 R CA -0.293 55.556 56.100 -0.419 0.000 0.900 103 R CB 0.496 30.465 30.300 -0.551 0.000 1.151 103 R HN 0.968 nan 8.270 nan 0.000 0.507 104 N N 1.921 120.471 118.700 -0.251 0.000 2.497 104 N HA 0.036 4.776 4.740 -0.000 0.000 0.271 104 N C -0.024 175.313 175.510 -0.289 0.000 1.142 104 N CA -0.017 52.877 53.050 -0.260 0.000 0.965 104 N CB 1.448 39.830 38.487 -0.174 0.000 1.077 104 N HN 0.302 nan 8.380 nan 0.000 0.462 105 V N 1.886 121.542 119.914 -0.430 0.000 3.253 105 V HA 0.527 4.647 4.120 -0.000 0.000 0.320 105 V C 0.045 176.029 176.094 -0.184 0.000 1.442 105 V CA 0.353 62.421 62.300 -0.386 0.000 1.097 105 V CB -0.164 31.279 31.823 -0.633 0.000 1.008 105 V HN 0.824 nan 8.190 nan 0.000 0.463 106 G N 0.357 109.119 108.800 -0.063 0.000 2.030 106 G HA2 0.650 4.609 3.960 -0.000 0.000 0.309 106 G HA3 0.650 4.609 3.960 -0.000 0.000 0.309 106 G C -1.019 173.941 174.900 0.101 0.000 1.668 106 G CA 0.346 45.498 45.100 0.086 0.000 0.926 106 G HN 0.778 nan 8.290 nan 0.000 0.652 107 A N 0.653 123.463 122.820 -0.017 0.000 2.604 107 A HA 1.057 5.377 4.320 -0.000 0.000 0.295 107 A C -0.079 177.427 177.584 -0.131 0.000 1.067 107 A CA 0.059 52.064 52.037 -0.053 0.000 0.683 107 A CB 1.285 20.256 19.000 -0.047 0.000 1.281 107 A HN 2.446 nan 8.150 nan 0.000 0.407 108 A N 0.818 123.554 122.820 -0.139 0.000 2.282 108 A HA 0.676 4.996 4.320 -0.000 0.000 0.319 108 A C 0.594 178.040 177.584 -0.230 0.000 1.121 108 A CA 0.022 51.945 52.037 -0.190 0.000 0.836 108 A CB -0.034 18.884 19.000 -0.137 0.000 1.146 108 A HN 1.602 nan 8.150 nan 0.000 0.494 109 N N -0.680 117.839 118.700 -0.302 0.000 2.753 109 N HA -0.269 4.471 4.740 -0.000 0.000 0.251 109 N C -0.521 174.932 175.510 -0.096 0.000 1.097 109 N CA 1.740 54.667 53.050 -0.206 0.000 0.786 109 N CB -1.915 36.491 38.487 -0.134 0.000 1.137 109 N HN 0.979 nan 8.380 nan 0.000 0.566 110 Y N -3.384 116.877 120.300 -0.065 0.000 4.409 110 Y HA -0.317 4.233 4.550 -0.000 0.000 0.228 110 Y C 1.618 177.490 175.900 -0.047 0.000 1.108 110 Y CA 0.853 58.926 58.100 -0.045 0.000 1.955 110 Y CB -2.109 36.323 38.460 -0.047 0.000 1.615 110 Y HN 0.410 nan 8.280 nan 0.000 0.665 111 A N 0.579 123.402 122.820 0.004 0.000 1.972 111 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 111 A C 2.103 179.688 177.584 0.001 0.000 1.169 111 A CA 1.778 53.809 52.037 -0.010 0.000 0.635 111 A CB -0.404 18.561 19.000 -0.057 0.000 0.810 111 A HN 0.626 nan 8.150 nan 0.000 0.446 112 D N 0.585 120.981 120.400 -0.007 0.000 2.144 112 D HA -0.167 4.473 4.640 -0.000 0.000 0.199 112 D C 1.862 178.170 176.300 0.013 0.000 0.984 112 D CA 1.863 55.856 54.000 -0.011 0.000 0.834 112 D CB -1.274 39.507 40.800 -0.030 0.000 0.955 112 D HN 0.603 nan 8.370 nan 0.000 0.465 113 V N -0.708 119.242 119.914 0.060 0.000 2.667 113 V HA -0.105 4.014 4.120 -0.000 0.000 0.252 113 V C 2.147 178.265 176.094 0.041 0.000 1.065 113 V CA 1.791 64.128 62.300 0.062 0.000 1.083 113 V CB -0.485 31.401 31.823 0.105 0.000 0.692 113 V HN 0.102 nan 8.190 nan 0.000 0.468 114 S N 0.466 116.191 115.700 0.042 0.000 2.368 114 S HA -0.081 4.389 4.470 -0.000 0.000 0.224 114 S C 1.927 176.536 174.600 0.015 0.000 1.029 114 S CA 1.603 59.821 58.200 0.029 0.000 0.988 114 S CB -0.152 63.068 63.200 0.033 0.000 0.838 114 S HN 0.539 nan 8.310 nan 0.000 0.462 115 V N 2.232 122.149 119.914 0.006 0.000 2.307 115 V HA -0.155 3.965 4.120 -0.000 0.000 0.245 115 V C 2.540 178.626 176.094 -0.012 0.000 1.045 115 V CA 1.797 64.093 62.300 -0.008 0.000 1.024 115 V CB -0.665 31.146 31.823 -0.020 0.000 0.651 115 V HN 0.403 nan 8.190 nan 0.000 0.449 116 R N 0.273 120.765 120.500 -0.014 0.000 2.094 116 R HA -0.249 4.091 4.340 -0.000 0.000 0.239 116 R C 2.002 178.299 176.300 -0.005 0.000 1.137 116 R CA 2.523 58.614 56.100 -0.016 0.000 0.943 116 R CB -0.521 29.769 30.300 -0.017 0.000 0.850 116 R HN 0.503 nan 8.270 nan 0.000 0.433 117 D N 0.083 120.485 120.400 0.004 0.000 2.144 117 D HA -0.095 4.545 4.640 -0.000 0.000 0.199 117 D C 1.748 178.053 176.300 0.008 0.000 0.984 117 D CA 1.454 55.459 54.000 0.008 0.000 0.834 117 D CB -0.282 40.526 40.800 0.013 0.000 0.955 117 D HN 0.420 nan 8.370 nan 0.000 0.465 118 A N 0.574 123.398 122.820 0.006 0.000 1.902 118 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 118 A C 2.336 179.924 177.584 0.006 0.000 1.181 118 A CA 0.924 52.965 52.037 0.007 0.000 0.623 118 A CB -0.710 18.293 19.000 0.004 0.000 0.818 118 A HN 0.199 nan 8.150 nan 0.000 0.443 119 I N -0.690 119.879 120.570 -0.003 0.000 2.179 119 I HA -0.235 3.934 4.170 -0.000 0.000 0.242 119 I C 2.627 178.749 176.117 0.009 0.000 1.088 119 I CA 1.623 62.919 61.300 -0.007 0.000 1.357 119 I CB -0.309 37.676 38.000 -0.026 0.000 1.051 119 I HN 0.419 nan 8.210 nan 0.000 0.409 120 E N 1.410 121.615 120.200 0.009 0.000 2.110 120 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 120 E C 2.156 178.770 176.600 0.024 0.000 0.988 120 E CA 1.253 57.663 56.400 0.017 0.000 0.804 120 E CB 0.066 29.774 29.700 0.012 0.000 0.745 120 E HN 0.452 nan 8.360 nan 0.000 0.458 121 R N -1.236 119.277 120.500 0.021 0.000 2.299 121 R HA 0.033 4.373 4.340 -0.000 0.000 0.197 121 R C 1.348 177.666 176.300 0.030 0.000 0.971 121 R CA 0.551 56.665 56.100 0.023 0.000 1.030 121 R CB 0.234 30.545 30.300 0.018 0.000 0.932 121 R HN 0.277 nan 8.270 nan 0.000 0.477 122 G N 0.187 109.009 108.800 0.037 0.000 2.143 122 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.249 122 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.249 122 G C 0.736 175.661 174.900 0.042 0.000 0.981 122 G CA 0.306 45.436 45.100 0.051 0.000 0.665 122 G HN 0.190 nan 8.290 nan 0.000 0.528 123 V N 0.368 120.299 119.914 0.028 0.000 2.453 123 V HA 0.201 4.320 4.120 -0.000 0.000 0.247 123 V C 1.598 177.704 176.094 0.020 0.000 1.048 123 V CA 2.128 64.441 62.300 0.021 0.000 1.049 123 V CB -0.468 31.363 31.823 0.014 0.000 0.672 123 V HN 0.828 nan 8.190 nan 0.000 0.457 124 I N -3.237 117.342 120.570 0.016 0.000 3.042 124 I HA 0.607 4.777 4.170 -0.000 0.000 0.310 124 I C -1.031 175.087 176.117 0.001 0.000 1.117 124 I CA -1.044 60.260 61.300 0.008 0.000 1.003 124 I CB 2.023 40.017 38.000 -0.009 0.000 1.228 124 I HN -0.151 nan 8.210 nan 0.000 0.443 125 N N 1.745 120.437 118.700 -0.014 0.000 2.509 125 N HA 0.808 5.548 4.740 -0.000 0.000 0.287 125 N C -0.113 175.313 175.510 -0.140 0.000 1.121 125 N CA -0.111 52.885 53.050 -0.091 0.000 0.977 125 N CB 1.752 40.193 38.487 -0.078 0.000 1.167 125 N HN 1.079 nan 8.380 nan 0.000 0.476 126 G N 0.497 109.163 108.800 -0.223 0.000 2.315 126 G HA2 0.248 4.208 3.960 -0.000 0.000 0.294 126 G HA3 0.248 4.208 3.960 -0.000 0.000 0.294 126 G C -3.298 171.505 174.900 -0.161 0.000 1.300 126 G CA -0.696 44.305 45.100 -0.164 0.000 0.843 126 G HN 0.320 nan 8.290 nan 0.000 0.527 127 P HA 0.346 nan 4.420 nan 0.000 0.276 127 P C -0.050 177.238 177.300 -0.019 0.000 1.261 127 P CA 0.007 63.090 63.100 -0.029 0.000 0.800 127 P CB 0.653 32.377 31.700 0.040 0.000 1.066 128 T N 2.075 116.636 114.554 0.012 0.000 2.769 128 T HA 0.238 4.588 4.350 -0.000 0.000 0.293 128 T C 0.528 175.224 174.700 -0.006 0.000 0.931 128 T CA 0.313 62.419 62.100 0.010 0.000 1.139 128 T CB -0.606 68.282 68.868 0.034 0.000 0.881 128 T HN 0.234 nan 8.240 nan 0.000 0.532 129 M N 4.041 123.619 119.600 -0.037 0.000 2.264 129 M HA 0.413 4.893 4.480 -0.000 0.000 0.352 129 M C -0.416 175.818 176.300 -0.109 0.000 1.173 129 M CA -0.522 54.731 55.300 -0.077 0.000 1.075 129 M CB 1.213 33.770 32.600 -0.072 0.000 1.621 129 M HN 0.287 nan 8.290 nan 0.000 0.457 130 L N 4.494 125.599 121.223 -0.196 0.000 2.280 130 L HA 0.591 4.930 4.340 -0.000 0.000 0.287 130 L C -0.418 176.340 176.870 -0.187 0.000 1.023 130 L CA -0.976 53.739 54.840 -0.209 0.000 0.819 130 L CB 1.251 43.099 42.059 -0.351 0.000 1.212 130 L HN 0.521 nan 8.230 nan 0.000 0.420 131 V N 0.157 120.005 119.914 -0.110 0.000 2.769 131 V HA 0.547 4.667 4.120 -0.000 0.000 0.312 131 V C 0.640 176.704 176.094 -0.051 0.000 1.058 131 V CA -0.144 62.106 62.300 -0.082 0.000 0.952 131 V CB 1.732 33.531 31.823 -0.039 0.000 1.019 131 V HN 0.812 nan 8.190 nan 0.000 0.445 132 S N 1.459 117.129 115.700 -0.050 0.000 2.502 132 S HA 0.512 4.982 4.470 -0.000 0.000 0.215 132 S C 1.217 175.831 174.600 0.023 0.000 1.009 132 S CA 0.600 58.788 58.200 -0.019 0.000 0.908 132 S CB -0.378 62.796 63.200 -0.044 0.000 0.801 132 S HN 2.594 nan 8.310 nan 0.000 0.505 133 G N 1.956 110.765 108.800 0.014 0.000 2.698 133 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.233 133 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.233 133 G C -3.121 171.710 174.900 -0.115 0.000 1.352 133 G CA -0.578 44.499 45.100 -0.039 0.000 0.879 133 G HN 0.452 nan 8.290 nan 0.000 0.567 134 P HA 0.454 nan 4.420 nan 0.000 0.264 134 P C 0.257 177.538 177.300 -0.032 0.000 1.193 134 P CA 0.827 63.842 63.100 -0.143 0.000 0.763 134 P CB 0.712 32.300 31.700 -0.187 0.000 0.810 135 A N 4.705 127.521 122.820 -0.006 0.000 2.425 135 A HA 0.337 4.656 4.320 -0.000 0.000 0.249 135 A C 0.120 177.764 177.584 0.100 0.000 1.084 135 A CA -0.374 51.699 52.037 0.060 0.000 0.781 135 A CB -0.279 18.753 19.000 0.054 0.000 1.019 135 A HN 0.499 nan 8.150 nan 0.000 0.490 136 L N 2.064 123.405 121.223 0.198 0.000 2.326 136 L HA 0.677 5.017 4.340 -0.000 0.000 0.278 136 L C 0.717 177.821 176.870 0.389 0.000 1.092 136 L CA -0.182 54.815 54.840 0.262 0.000 0.810 136 L CB 0.921 43.130 42.059 0.251 0.000 1.153 136 L HN 0.838 nan 8.230 nan 0.000 0.439 137 G N 2.148 111.105 108.800 0.260 0.000 2.660 137 G HA2 0.563 4.523 3.960 -0.000 0.000 0.290 137 G HA3 0.563 4.523 3.960 -0.000 0.000 0.290 137 G C -0.867 173.880 174.900 -0.254 0.000 1.432 137 G CA -0.858 44.243 45.100 0.003 0.000 0.807 137 G HN 0.686 nan 8.290 nan 0.000 0.485 138 I N -1.521 118.682 120.570 -0.612 0.000 3.138 138 I HA 0.521 4.691 4.170 -0.000 0.000 0.288 138 I C 0.408 176.412 176.117 -0.189 0.000 1.148 138 I CA -0.446 60.602 61.300 -0.420 0.000 1.315 138 I CB 0.639 38.355 38.000 -0.473 0.000 1.426 138 I HN 0.319 nan 8.210 nan 0.000 0.615 139 T N 3.883 118.364 114.554 -0.121 0.000 2.831 139 T HA 0.302 4.651 4.350 -0.000 0.000 0.291 139 T C 1.039 175.694 174.700 -0.074 0.000 0.981 139 T CA 1.135 63.187 62.100 -0.080 0.000 1.174 139 T CB 0.201 69.038 68.868 -0.051 0.000 0.929 139 T HN 1.216 nan 8.240 nan 0.000 0.532 140 G N 2.839 111.602 108.800 -0.062 0.000 2.162 140 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.260 140 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.260 140 G C 0.547 175.419 174.900 -0.046 0.000 0.976 140 G CA -0.062 45.011 45.100 -0.045 0.000 0.655 140 G HN 1.116 nan 8.290 nan 0.000 0.533 141 G N -1.525 107.234 108.800 -0.069 0.000 2.588 141 G HA2 0.433 4.392 3.960 -0.000 0.000 0.278 141 G HA3 0.433 4.392 3.960 -0.000 0.000 0.278 141 G C 0.656 175.553 174.900 -0.006 0.000 1.307 141 G CA 0.617 45.689 45.100 -0.047 0.000 1.016 141 G HN 0.612 nan 8.290 nan 0.000 0.503 142 H N -1.417 117.616 119.070 -0.060 0.000 2.387 142 H HA -0.106 4.449 4.556 -0.000 0.000 0.299 142 H C 2.263 177.524 175.328 -0.111 0.000 1.090 142 H CA 2.057 58.050 56.048 -0.090 0.000 1.332 142 H CB -0.293 29.392 29.762 -0.128 0.000 1.386 142 H HN 0.275 nan 8.280 nan 0.000 0.516 143 c N 0.573 119.064 118.600 -0.183 0.000 2.448 143 c HA 0.016 4.586 4.570 -0.000 0.000 0.280 143 c C 0.952 174.960 174.090 -0.136 0.000 1.398 143 c CA 0.053 56.270 56.329 -0.186 0.000 1.774 143 c CB -0.731 41.757 42.510 -0.037 0.000 1.888 143 c HN 0.572 nan 8.230 nan 0.000 0.519 144 D N -0.511 119.826 120.400 -0.106 0.000 2.329 144 D HA 0.096 4.736 4.640 -0.000 0.000 0.246 144 D C -0.281 176.008 176.300 -0.017 0.000 1.111 144 D CA 0.027 53.988 54.000 -0.065 0.000 0.941 144 D CB 0.405 41.165 40.800 -0.067 0.000 1.169 144 D HN 0.488 nan 8.370 nan 0.000 0.441 145 H N 2.012 121.058 119.070 -0.040 0.000 2.690 145 H HA 0.309 4.865 4.556 -0.000 0.000 0.289 145 H C -0.436 174.923 175.328 0.052 0.000 1.089 145 H CA -0.451 55.617 56.048 0.033 0.000 1.299 145 H CB 0.077 29.958 29.762 0.197 0.000 1.405 145 H HN 0.115 nan 8.280 nan 0.000 0.463 146 N N 5.460 124.015 118.700 -0.242 0.000 2.558 146 N HA 0.064 4.804 4.740 -0.000 0.000 0.281 146 N C -0.101 175.247 175.510 -0.270 0.000 1.219 146 N CA 0.086 53.031 53.050 -0.174 0.000 0.942 146 N CB 0.576 39.003 38.487 -0.100 0.000 1.241 146 N HN 0.615 nan 8.380 nan 0.000 0.511 147 L N -0.558 120.347 121.223 -0.531 0.000 2.638 147 L HA 0.343 4.683 4.340 -0.000 0.000 0.232 147 L C 0.453 177.220 176.870 -0.172 0.000 1.099 147 L CA 0.438 55.038 54.840 -0.400 0.000 0.883 147 L CB 0.341 42.059 42.059 -0.569 0.000 1.136 147 L HN 0.118 nan 8.230 nan 0.000 0.492 148 L N -0.091 121.088 121.223 -0.074 0.000 2.344 148 L HA 0.439 4.779 4.340 -0.000 0.000 0.272 148 L C -1.854 175.040 176.870 0.040 0.000 1.035 148 L CA -1.931 52.862 54.840 -0.078 0.000 0.807 148 L CB 0.947 42.910 42.059 -0.159 0.000 1.237 148 L HN -0.129 nan 8.230 nan 0.000 0.442 149 P HA 0.059 nan 4.420 nan 0.000 0.269 149 P C -2.062 175.388 177.300 0.249 0.000 1.217 149 P CA -0.918 62.303 63.100 0.201 0.000 0.783 149 P CB -0.017 31.862 31.700 0.298 0.000 0.898 150 P HA -0.134 nan 4.420 nan 0.000 0.222 150 P C 0.881 178.254 177.300 0.121 0.000 1.147 150 P CA 1.274 64.448 63.100 0.123 0.000 0.790 150 P CB 0.219 31.961 31.700 0.070 0.000 0.780 151 E N -0.648 119.614 120.200 0.103 0.000 2.160 151 E HA -0.137 4.212 4.350 -0.000 0.000 0.195 151 E C 1.608 178.165 176.600 -0.072 0.000 0.991 151 E CA 1.132 57.521 56.400 -0.020 0.000 0.810 151 E CB -0.924 28.708 29.700 -0.113 0.000 0.742 151 E HN 0.330 nan 8.360 nan 0.000 0.466 152 F N 0.015 119.994 119.950 0.049 0.000 2.456 152 F HA 0.046 4.572 4.527 -0.000 0.000 0.298 152 F C 0.879 176.738 175.800 0.097 0.000 1.104 152 F CA 0.615 58.656 58.000 0.068 0.000 1.435 152 F CB -0.323 38.722 39.000 0.076 0.000 1.078 152 F HN -0.076 nan 8.300 nan 0.000 0.546 153 N N -0.479 118.374 118.700 0.254 0.000 2.716 153 N HA -0.326 4.414 4.740 -0.000 0.000 0.250 153 N C -0.561 175.066 175.510 0.196 0.000 1.033 153 N CA 0.093 53.245 53.050 0.170 0.000 0.727 153 N CB -1.295 37.249 38.487 0.095 0.000 0.950 153 N HN 0.381 nan 8.380 nan 0.000 0.541 154 Y N 0.365 120.744 120.300 0.131 0.000 2.336 154 Y HA 0.518 5.068 4.550 -0.000 0.000 0.335 154 Y C -0.243 175.696 175.900 0.066 0.000 1.046 154 Y CA -0.305 57.850 58.100 0.092 0.000 1.198 154 Y CB 0.859 39.368 38.460 0.082 0.000 1.182 154 Y HN 0.082 nan 8.280 nan 0.000 0.502 155 S N 3.989 119.316 115.700 -0.623 0.000 2.513 155 S HA 0.457 4.926 4.470 -0.000 0.000 0.299 155 S C -0.688 173.356 174.600 -0.927 0.000 1.087 155 S CA -0.869 56.969 58.200 -0.603 0.000 1.012 155 S CB 1.216 64.261 63.200 -0.258 0.000 1.044 155 S HN 0.835 nan 8.310 nan 0.000 0.485 156 S N 1.413 116.725 115.700 -0.647 0.000 2.617 156 S HA 0.264 4.734 4.470 -0.000 0.000 0.259 156 S C 1.063 175.536 174.600 -0.212 0.000 1.301 156 S CA -0.485 57.475 58.200 -0.400 0.000 0.984 156 S CB 0.293 63.415 63.200 -0.129 0.000 0.954 156 S HN 0.808 nan 8.310 nan 0.000 0.572 157 E N 0.828 120.956 120.200 -0.121 0.000 2.097 157 E HA -0.114 4.236 4.350 -0.000 0.000 0.196 157 E C 1.648 178.220 176.600 -0.048 0.000 1.000 157 E CA 1.276 57.628 56.400 -0.080 0.000 0.804 157 E CB -0.714 28.927 29.700 -0.098 0.000 0.740 157 E HN 0.881 nan 8.360 nan 0.000 0.454 158 G N 0.049 108.824 108.800 -0.042 0.000 3.371 158 G HA2 0.140 4.099 3.960 -0.000 0.000 0.248 158 G HA3 0.140 4.099 3.960 -0.000 0.000 0.248 158 G C -0.031 174.887 174.900 0.030 0.000 1.161 158 G CA -0.317 44.788 45.100 0.009 0.000 0.796 158 G HN -0.002 nan 8.290 nan 0.000 0.539 159 V N 1.845 121.752 119.914 -0.013 0.000 2.446 159 V HA 0.302 4.422 4.120 -0.000 0.000 0.276 159 V C 0.407 176.521 176.094 0.033 0.000 1.030 159 V CA -0.253 62.041 62.300 -0.010 0.000 1.033 159 V CB 0.587 32.369 31.823 -0.068 0.000 0.993 159 V HN 0.254 nan 8.190 nan 0.000 0.477 160 V N 1.712 121.679 119.914 0.090 0.000 2.876 160 V HA 0.703 4.823 4.120 -0.000 0.000 0.312 160 V C -0.348 175.838 176.094 0.153 0.000 1.085 160 V CA -0.680 61.696 62.300 0.126 0.000 0.945 160 V CB 2.545 34.462 31.823 0.157 0.000 1.017 160 V HN 0.693 nan 8.190 nan 0.000 0.428 161 D N 1.935 122.407 120.400 0.119 0.000 2.692 161 D HA 0.270 4.910 4.640 -0.000 0.000 0.290 161 D C 0.107 176.468 176.300 0.102 0.000 1.455 161 D CA 0.589 54.651 54.000 0.103 0.000 0.796 161 D CB 1.308 42.135 40.800 0.046 0.000 1.131 161 D HN 0.904 nan 8.370 nan 0.000 0.467 162 S N -0.875 114.887 115.700 0.104 0.000 2.547 162 S HA 0.411 4.881 4.470 -0.000 0.000 0.270 162 S C -2.651 171.951 174.600 0.003 0.000 1.150 162 S CA -0.928 57.316 58.200 0.073 0.000 0.850 162 S CB 2.637 65.903 63.200 0.110 0.000 1.118 162 S HN -0.345 nan 8.310 nan 0.000 0.461 163 P HA -0.008 nan 4.420 nan 0.000 0.216 163 P C 0.531 177.609 177.300 -0.369 0.000 1.150 163 P CA 1.319 64.227 63.100 -0.320 0.000 0.843 163 P CB -0.076 31.342 31.700 -0.471 0.000 0.787 164 W N -0.189 121.097 121.300 -0.022 0.000 2.576 164 W HA 0.043 4.703 4.660 -0.000 0.000 0.270 164 W C 2.324 178.838 176.519 -0.008 0.000 1.255 164 W CA 0.353 57.688 57.345 -0.016 0.000 1.314 164 W CB -0.514 28.942 29.460 -0.008 0.000 1.101 164 W HN 0.011 nan 8.180 nan 0.000 0.595 165 E N 0.466 120.775 120.200 0.181 0.000 2.072 165 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 165 E C 2.357 178.998 176.600 0.069 0.000 0.985 165 E CA 1.294 57.765 56.400 0.119 0.000 0.801 165 E CB -0.362 29.398 29.700 0.101 0.000 0.750 165 E HN 0.215 nan 8.360 nan 0.000 0.452 166 A N 1.476 124.301 122.820 0.009 0.000 1.877 166 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 166 A C 2.069 179.610 177.584 -0.070 0.000 1.186 166 A CA 1.395 53.392 52.037 -0.067 0.000 0.620 166 A CB -0.438 18.432 19.000 -0.216 0.000 0.822 166 A HN 0.078 nan 8.150 nan 0.000 0.443 167 R N -0.654 119.801 120.500 -0.076 0.000 2.091 167 R HA -0.142 4.198 4.340 -0.000 0.000 0.238 167 R C 2.374 178.706 176.300 0.054 0.000 1.136 167 R CA 1.693 57.775 56.100 -0.030 0.000 0.959 167 R CB -0.260 30.022 30.300 -0.031 0.000 0.856 167 R HN 0.585 nan 8.270 nan 0.000 0.437 168 K N 0.140 120.595 120.400 0.092 0.000 2.097 168 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 168 K C 2.013 178.649 176.600 0.060 0.000 1.049 168 K CA 1.241 57.581 56.287 0.087 0.000 0.933 168 K CB 0.018 32.579 32.500 0.101 0.000 0.717 168 K HN -0.030 nan 8.250 nan 0.000 0.442 169 M N 0.450 120.085 119.600 0.058 0.000 2.175 169 M HA -0.099 4.381 4.480 -0.000 0.000 0.264 169 M C 1.692 178.027 176.300 0.058 0.000 1.063 169 M CA 1.257 56.598 55.300 0.069 0.000 1.119 169 M CB -0.028 32.614 32.600 0.069 0.000 1.377 169 M HN -0.040 nan 8.290 nan 0.000 0.415 170 V N 0.062 119.991 119.914 0.025 0.000 2.295 170 V HA -0.304 3.816 4.120 -0.000 0.000 0.246 170 V C 2.362 178.443 176.094 -0.023 0.000 1.049 170 V CA 2.028 64.336 62.300 0.013 0.000 1.024 170 V CB -0.708 31.116 31.823 0.002 0.000 0.648 170 V HN 0.453 nan 8.190 nan 0.000 0.447 171 R N -0.137 120.344 120.500 -0.033 0.000 2.096 171 R HA -0.175 4.165 4.340 -0.000 0.000 0.235 171 R C 2.454 178.676 176.300 -0.131 0.000 1.127 171 R CA 1.587 57.618 56.100 -0.115 0.000 0.968 171 R CB -0.327 29.948 30.300 -0.041 0.000 0.861 171 R HN 0.451 nan 8.270 nan 0.000 0.440 172 K N 0.507 120.880 120.400 -0.044 0.000 2.057 172 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 172 K C 1.598 178.208 176.600 0.018 0.000 1.050 172 K CA 1.396 57.667 56.287 -0.026 0.000 0.935 172 K CB 0.064 32.639 32.500 0.125 0.000 0.715 172 K HN 0.062 nan 8.250 nan 0.000 0.439 173 N N 0.907 119.684 118.700 0.128 0.000 2.120 173 N HA -0.170 4.570 4.740 -0.000 0.000 0.188 173 N C 1.738 177.277 175.510 0.048 0.000 1.024 173 N CA 0.971 54.159 53.050 0.229 0.000 0.852 173 N CB -0.238 38.370 38.487 0.201 0.000 1.003 173 N HN 0.203 nan 8.380 nan 0.000 0.424 174 R N 1.334 121.792 120.500 -0.070 0.000 2.081 174 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 174 R C 2.003 178.177 176.300 -0.209 0.000 1.131 174 R CA 1.259 57.272 56.100 -0.145 0.000 0.960 174 R CB -0.087 30.052 30.300 -0.270 0.000 0.856 174 R HN 0.200 nan 8.270 nan 0.000 0.436 175 K N -0.306 119.902 120.400 -0.319 0.000 2.044 175 K HA -0.197 4.123 4.320 -0.000 0.000 0.210 175 K C 1.024 177.296 176.600 -0.547 0.000 1.049 175 K CA 1.735 57.727 56.287 -0.493 0.000 0.927 175 K CB -0.151 31.912 32.500 -0.727 0.000 0.713 175 K HN 0.314 nan 8.250 nan 0.000 0.443 176 Y N -0.726 119.391 120.300 -0.305 0.000 2.493 176 Y HA 0.203 4.753 4.550 -0.000 0.000 0.275 176 Y C 1.012 176.743 175.900 -0.282 0.000 1.183 176 Y CA -0.064 57.755 58.100 -0.469 0.000 1.258 176 Y CB 1.153 38.917 38.460 -1.160 0.000 1.108 176 Y HN 0.410 nan 8.280 nan 0.000 0.521 177 G N -0.044 108.727 108.800 -0.048 0.000 2.138 177 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.193 177 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.193 177 G C 0.179 175.103 174.900 0.040 0.000 0.998 177 G CA -0.340 44.760 45.100 -0.000 0.000 0.668 177 G HN 0.521 nan 8.290 nan 0.000 0.516 178 A N -0.019 122.842 122.820 0.068 0.000 2.445 178 A HA 0.560 4.880 4.320 -0.000 0.000 0.242 178 A C 1.143 178.743 177.584 0.026 0.000 1.075 178 A CA 0.845 52.926 52.037 0.073 0.000 0.777 178 A CB 0.359 19.424 19.000 0.109 0.000 1.013 178 A HN 0.213 nan 8.150 nan 0.000 0.493 179 D N 0.050 120.456 120.400 0.010 0.000 2.262 179 D HA 0.146 4.786 4.640 -0.000 0.000 0.212 179 D C 0.694 177.000 176.300 0.010 0.000 0.964 179 D CA 1.242 55.241 54.000 -0.002 0.000 0.875 179 D CB 0.082 40.862 40.800 -0.034 0.000 0.996 179 D HN 0.620 nan 8.370 nan 0.000 0.497 180 L N -2.256 118.970 121.223 0.005 0.000 2.301 180 L HA 0.565 4.904 4.340 -0.000 0.000 0.249 180 L C -0.848 176.043 176.870 0.034 0.000 1.069 180 L CA -0.989 53.864 54.840 0.022 0.000 0.865 180 L CB 1.895 43.952 42.059 -0.004 0.000 1.467 180 L HN -0.348 nan 8.230 nan 0.000 0.419 184 c N 2.989 121.869 118.600 0.467 0.000 2.281 184 c HA 0.693 5.263 4.570 -0.000 0.000 0.336 184 c C 1.395 175.774 174.090 0.481 0.000 1.217 184 c CA 0.456 57.012 56.329 0.378 0.000 1.730 184 c CB -0.242 42.433 42.510 0.275 0.000 2.338 184 c HN 0.963 nan 8.230 nan 0.000 0.521 185 A N 3.075 126.081 122.820 0.310 0.000 2.147 185 A HA 0.272 4.592 4.320 -0.000 0.000 0.211 185 A C 1.107 178.827 177.584 0.227 0.000 1.160 185 A CA 0.957 53.200 52.037 0.343 0.000 0.781 185 A CB -0.007 19.097 19.000 0.173 0.000 0.842 185 A HN 0.807 nan 8.150 nan 0.000 0.475 186 T N -4.562 110.106 114.554 0.189 0.000 2.804 186 T HA 0.611 4.961 4.350 -0.000 0.000 0.290 186 T C 0.485 175.310 174.700 0.209 0.000 1.099 186 T CA -0.144 62.043 62.100 0.144 0.000 1.011 186 T CB 0.967 69.876 68.868 0.068 0.000 1.291 186 T HN 0.573 nan 8.240 nan 0.000 0.523 187 G N -1.253 107.638 108.800 0.152 0.000 2.634 187 G HA2 0.549 4.508 3.960 -0.000 0.000 0.255 187 G HA3 0.549 4.508 3.960 -0.000 0.000 0.255 187 G C 0.170 175.158 174.900 0.147 0.000 1.205 187 G CA -0.246 44.940 45.100 0.142 0.000 0.884 187 G HN 1.047 nan 8.290 nan 0.000 0.549 188 G N -2.039 106.727 108.800 -0.057 0.000 2.816 188 G HA2 0.453 4.412 3.960 -0.000 0.000 0.288 188 G HA3 0.453 4.412 3.960 -0.000 0.000 0.288 188 G C 0.589 175.400 174.900 -0.149 0.000 1.334 188 G CA -0.066 44.858 45.100 -0.294 0.000 0.978 188 G HN 0.536 nan 8.290 nan 0.000 0.493 189 V N 0.723 120.526 119.914 -0.184 0.000 2.283 189 V HA -0.066 4.054 4.120 -0.000 0.000 0.243 189 V C 2.658 178.732 176.094 -0.033 0.000 1.039 189 V CA 1.248 63.459 62.300 -0.148 0.000 1.016 189 V CB -0.352 31.341 31.823 -0.216 0.000 0.650 189 V HN 0.533 nan 8.190 nan 0.000 0.449 190 M N 0.696 120.324 119.600 0.047 0.000 2.562 190 M HA 0.082 4.562 4.480 -0.000 0.000 0.257 190 M C 1.141 177.462 176.300 0.035 0.000 1.099 190 M CA 0.483 55.807 55.300 0.041 0.000 1.099 190 M CB -1.031 31.589 32.600 0.033 0.000 1.427 190 M HN 0.544 nan 8.290 nan 0.000 0.489 191 S N 0.519 116.284 115.700 0.108 0.000 2.632 191 S HA 0.494 4.963 4.470 -0.000 0.000 0.271 191 S C 0.178 174.777 174.600 -0.002 0.000 1.260 191 S CA -0.863 57.356 58.200 0.032 0.000 1.010 191 S CB 2.052 65.306 63.200 0.091 0.000 0.965 191 S HN 0.301 nan 8.310 nan 0.000 0.534 192 R N 0.875 121.343 120.500 -0.052 0.000 2.410 192 R HA 0.189 4.529 4.340 -0.000 0.000 0.288 192 R C -0.211 176.066 176.300 -0.040 0.000 1.051 192 R CA -0.142 55.924 56.100 -0.056 0.000 1.021 192 R CB 0.098 30.342 30.300 -0.093 0.000 1.032 192 R HN 0.889 nan 8.270 nan 0.000 0.481 193 N N 1.649 120.332 118.700 -0.028 0.000 2.727 193 N HA -0.152 4.588 4.740 -0.000 0.000 0.251 193 N C -1.747 173.762 175.510 -0.002 0.000 1.040 193 N CA 1.458 54.497 53.050 -0.018 0.000 0.712 193 N CB -0.718 37.754 38.487 -0.025 0.000 0.912 193 N HN 0.775 nan 8.380 nan 0.000 0.545 194 T N -2.080 112.481 114.554 0.012 0.000 2.881 194 T HA 0.404 4.754 4.350 -0.000 0.000 0.290 194 T C -0.670 174.044 174.700 0.023 0.000 1.000 194 T CA -0.994 61.125 62.100 0.032 0.000 0.978 194 T CB 2.370 71.286 68.868 0.081 0.000 0.997 194 T HN 0.065 nan 8.240 nan 0.000 0.443 195 D N 2.270 122.684 120.400 0.024 0.000 2.316 195 D HA 0.240 4.880 4.640 -0.000 0.000 0.245 195 D C 1.149 177.474 176.300 0.042 0.000 1.171 195 D CA -0.584 53.429 54.000 0.021 0.000 0.856 195 D CB 1.335 42.143 40.800 0.014 0.000 1.090 195 D HN 0.290 nan 8.370 nan 0.000 0.476 196 V N 4.341 124.279 119.914 0.040 0.000 2.407 196 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 196 V C 1.664 177.837 176.094 0.133 0.000 1.055 196 V CA 1.855 64.201 62.300 0.077 0.000 1.049 196 V CB -0.546 31.296 31.823 0.032 0.000 0.662 196 V HN 0.600 nan 8.190 nan 0.000 0.455 197 N N 0.002 118.751 118.700 0.081 0.000 2.300 197 N HA 0.112 4.851 4.740 -0.000 0.000 0.179 197 N C 0.746 176.285 175.510 0.048 0.000 1.016 197 N CA 0.620 53.700 53.050 0.049 0.000 0.876 197 N CB -0.149 38.313 38.487 -0.042 0.000 0.979 197 N HN 0.474 nan 8.380 nan 0.000 0.432 198 A N 1.224 124.070 122.820 0.044 0.000 2.425 198 A HA 0.127 4.447 4.320 -0.000 0.000 0.249 198 A C 0.262 177.884 177.584 0.064 0.000 1.084 198 A CA -0.258 51.804 52.037 0.042 0.000 0.781 198 A CB 0.325 19.343 19.000 0.030 0.000 1.019 198 A HN 0.128 nan 8.150 nan 0.000 0.490 199 K N 1.733 122.172 120.400 0.066 0.000 2.298 199 K HA 0.239 4.559 4.320 -0.000 0.000 0.280 199 K C -0.426 176.226 176.600 0.085 0.000 1.032 199 K CA 0.080 56.422 56.287 0.091 0.000 0.958 199 K CB 0.325 32.881 32.500 0.094 0.000 0.978 199 K HN 0.816 nan 8.250 nan 0.000 0.472 200 Q N 2.650 122.517 119.800 0.112 0.000 2.342 200 Q HA 0.418 4.758 4.340 -0.000 0.000 0.267 200 Q C -1.318 174.771 176.000 0.149 0.000 1.038 200 Q CA -0.870 54.959 55.803 0.043 0.000 0.832 200 Q CB 1.330 30.053 28.738 -0.025 0.000 1.323 200 Q HN 0.531 nan 8.270 nan 0.000 0.448 201 F N -0.826 119.170 119.950 0.078 0.000 2.180 201 F HA -0.232 4.295 4.527 -0.000 0.000 0.348 201 F C 0.372 176.187 175.800 0.025 0.000 1.291 201 F CA 0.369 58.392 58.000 0.038 0.000 1.030 201 F CB -1.052 37.965 39.000 0.029 0.000 3.993 201 F HN 0.641 nan 8.300 nan 0.000 0.278 202 T N 0.867 115.563 114.554 0.237 0.000 2.868 202 T HA 0.452 4.802 4.350 -0.000 0.000 0.292 202 T C 0.910 175.650 174.700 0.065 0.000 1.028 202 T CA -0.367 61.802 62.100 0.114 0.000 1.059 202 T CB 1.224 70.132 68.868 0.067 0.000 0.991 202 T HN 0.754 nan 8.240 nan 0.000 0.531 203 L N 0.640 121.883 121.223 0.034 0.000 2.079 203 L HA -0.007 4.333 4.340 -0.000 0.000 0.210 203 L C 2.710 179.540 176.870 -0.068 0.000 1.081 203 L CA 1.956 56.794 54.840 -0.003 0.000 0.752 203 L CB -0.959 41.105 42.059 0.009 0.000 0.896 203 L HN 0.979 nan 8.230 nan 0.000 0.433 204 E N -0.557 119.604 120.200 -0.065 0.000 2.085 204 E HA -0.285 4.065 4.350 -0.000 0.000 0.194 204 E C 2.006 178.491 176.600 -0.193 0.000 0.994 204 E CA 1.682 58.015 56.400 -0.111 0.000 0.801 204 E CB -0.057 29.595 29.700 -0.079 0.000 0.743 204 E HN 0.652 nan 8.360 nan 0.000 0.453 205 E N -0.103 119.987 120.200 -0.183 0.000 2.051 205 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 205 E C 2.214 178.471 176.600 -0.571 0.000 0.991 205 E CA 1.429 57.638 56.400 -0.318 0.000 0.799 205 E CB -0.059 29.545 29.700 -0.160 0.000 0.748 205 E HN 0.339 nan 8.360 nan 0.000 0.449 206 M N 0.440 119.721 119.600 -0.531 0.000 2.117 206 M HA -0.200 4.280 4.480 -0.000 0.000 0.262 206 M C 2.150 178.175 176.300 -0.459 0.000 1.065 206 M CA 1.511 56.419 55.300 -0.653 0.000 1.114 206 M CB -0.219 32.219 32.600 -0.269 0.000 1.361 206 M HN -0.027 nan 8.290 nan 0.000 0.408 207 K N 0.169 120.397 120.400 -0.287 0.000 2.097 207 K HA -0.071 4.249 4.320 -0.000 0.000 0.205 207 K C 2.098 178.538 176.600 -0.265 0.000 1.050 207 K CA 1.323 57.482 56.287 -0.214 0.000 0.938 207 K CB -0.224 32.188 32.500 -0.146 0.000 0.718 207 K HN 0.287 nan 8.250 nan 0.000 0.442 208 A N 1.618 124.237 122.820 -0.334 0.000 1.902 208 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 208 A C 2.115 179.489 177.584 -0.350 0.000 1.181 208 A CA 1.280 53.095 52.037 -0.371 0.000 0.623 208 A CB -0.573 18.157 19.000 -0.450 0.000 0.818 208 A HN 0.159 nan 8.150 nan 0.000 0.443 209 I N -0.560 119.749 120.570 -0.436 0.000 2.142 209 I HA -0.232 3.938 4.170 -0.000 0.000 0.240 209 I C 2.391 178.323 176.117 -0.308 0.000 1.078 209 I CA 1.327 62.378 61.300 -0.414 0.000 1.343 209 I CB -0.428 37.155 38.000 -0.694 0.000 1.046 209 I HN 0.160 nan 8.210 nan 0.000 0.405 210 V N 0.828 120.544 119.914 -0.330 0.000 2.295 210 V HA -0.344 3.775 4.120 -0.000 0.000 0.246 210 V C 2.200 178.070 176.094 -0.373 0.000 1.049 210 V CA 2.451 64.534 62.300 -0.362 0.000 1.024 210 V CB -0.671 30.994 31.823 -0.262 0.000 0.648 210 V HN 0.476 nan 8.190 nan 0.000 0.447 211 D N -0.295 119.972 120.400 -0.222 0.000 2.104 211 D HA -0.239 4.401 4.640 -0.000 0.000 0.194 211 D C 2.124 178.368 176.300 -0.094 0.000 0.994 211 D CA 1.639 55.566 54.000 -0.123 0.000 0.830 211 D CB -0.050 40.676 40.800 -0.122 0.000 0.959 211 D HN 0.433 nan 8.370 nan 0.000 0.452 212 E N -0.120 120.014 120.200 -0.111 0.000 2.072 212 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 212 E C 1.864 178.500 176.600 0.060 0.000 0.985 212 E CA 1.422 57.804 56.400 -0.029 0.000 0.801 212 E CB -0.576 29.115 29.700 -0.014 0.000 0.750 212 E HN 0.307 nan 8.360 nan 0.000 0.452 213 A N -0.060 122.760 122.820 -0.001 0.000 1.865 213 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 213 A C 2.051 179.711 177.584 0.128 0.000 1.191 213 A CA 1.967 54.037 52.037 0.055 0.000 0.623 213 A CB -1.088 17.886 19.000 -0.044 0.000 0.826 213 A HN 0.530 nan 8.150 nan 0.000 0.444 214 H N -1.330 117.754 119.070 0.023 0.000 2.421 214 H HA -0.130 4.426 4.556 -0.000 0.000 0.298 214 H C 2.191 177.500 175.328 -0.031 0.000 1.087 214 H CA 1.018 57.069 56.048 0.005 0.000 1.330 214 H CB -0.006 29.754 29.762 -0.004 0.000 1.388 214 H HN 0.654 nan 8.280 nan 0.000 0.526 215 N N 0.388 119.107 118.700 0.032 0.000 2.272 215 N HA -0.170 4.570 4.740 -0.000 0.000 0.185 215 N C 1.178 176.533 175.510 -0.258 0.000 1.014 215 N CA 1.123 54.086 53.050 -0.145 0.000 0.870 215 N CB 0.011 38.349 38.487 -0.249 0.000 0.975 215 N HN 0.414 nan 8.380 nan 0.000 0.433 216 H N -1.455 117.642 119.070 0.045 0.000 2.529 216 H HA 0.269 4.825 4.556 -0.000 0.000 0.277 216 H C 1.013 176.365 175.328 0.039 0.000 1.004 216 H CA 0.612 56.678 56.048 0.031 0.000 1.167 216 H CB 0.212 29.985 29.762 0.019 0.000 1.445 216 H HN 0.358 nan 8.280 nan 0.000 0.554 217 G N 1.606 110.483 108.800 0.128 0.000 2.176 217 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.252 217 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.252 217 G C 0.161 175.132 174.900 0.118 0.000 1.024 217 G CA 0.233 45.392 45.100 0.098 0.000 0.755 217 G HN 0.253 nan 8.290 nan 0.000 0.507 218 M N -0.406 119.291 119.600 0.163 0.000 2.363 218 M HA 0.514 4.994 4.480 -0.000 0.000 0.343 218 M C 0.530 176.954 176.300 0.206 0.000 1.165 218 M CA -0.473 54.913 55.300 0.143 0.000 1.046 218 M CB 1.645 34.315 32.600 0.117 0.000 1.648 218 M HN 0.055 nan 8.290 nan 0.000 0.452 219 K N 1.115 121.611 120.400 0.161 0.000 2.087 219 K HA 0.649 4.969 4.320 -0.000 0.000 0.255 219 K C -1.125 175.562 176.600 0.144 0.000 0.988 219 K CA -0.603 55.804 56.287 0.200 0.000 0.915 219 K CB 1.490 34.081 32.500 0.151 0.000 1.043 219 K HN 0.421 nan 8.250 nan 0.000 0.457 220 V N 1.577 121.585 119.914 0.156 0.000 2.487 220 V HA 0.530 4.650 4.120 -0.000 0.000 0.298 220 V C -0.562 175.581 176.094 0.082 0.000 1.028 220 V CA -1.030 61.335 62.300 0.109 0.000 0.860 220 V CB 1.371 33.249 31.823 0.091 0.000 0.991 220 V HN 0.874 nan 8.190 nan 0.000 0.427 221 A N 3.687 126.526 122.820 0.031 0.000 2.324 221 A HA 0.958 5.278 4.320 -0.000 0.000 0.330 221 A C 0.004 177.467 177.584 -0.201 0.000 1.165 221 A CA -0.330 51.682 52.037 -0.041 0.000 0.813 221 A CB 1.408 20.388 19.000 -0.034 0.000 1.197 221 A HN 1.460 nan 8.150 nan 0.000 0.484 222 A N 1.508 124.156 122.820 -0.286 0.000 2.332 222 A HA 0.564 4.884 4.320 -0.000 0.000 0.300 222 A C -0.525 176.911 177.584 -0.246 0.000 1.153 222 A CA -0.560 51.133 52.037 -0.573 0.000 0.764 222 A CB 0.117 18.623 19.000 -0.822 0.000 1.174 222 A HN 1.214 nan 8.150 nan 0.000 0.467 223 H N 2.264 121.210 119.070 -0.207 0.000 3.026 223 H HA 0.486 5.042 4.556 -0.000 0.000 0.289 223 H C -0.039 175.225 175.328 -0.107 0.000 1.022 223 H CA 1.036 57.067 56.048 -0.029 0.000 1.477 223 H CB 0.453 30.276 29.762 0.101 0.000 1.510 223 H HN 0.855 nan 8.280 nan 0.000 0.535 224 A N 5.977 128.459 122.820 -0.563 0.000 2.497 224 A HA 0.238 4.558 4.320 -0.000 0.000 0.280 224 A C -0.466 176.820 177.584 -0.497 0.000 1.065 224 A CA -0.741 51.025 52.037 -0.451 0.000 0.781 224 A CB 0.580 19.474 19.000 -0.176 0.000 1.289 224 A HN 0.947 nan 8.150 nan 0.000 0.415 225 H N 2.481 121.340 119.070 -0.352 0.000 2.320 225 H HA 0.102 4.658 4.556 -0.000 0.000 0.309 225 H C 1.737 177.064 175.328 -0.002 0.000 1.057 225 H CA 1.369 57.257 56.048 -0.267 0.000 1.374 225 H CB 0.020 29.607 29.762 -0.292 0.000 1.421 225 H HN 0.744 nan 8.280 nan 0.000 0.532 226 G N 1.285 110.246 108.800 0.268 0.000 2.432 226 G HA2 0.116 4.076 3.960 -0.000 0.000 0.239 226 G HA3 0.116 4.076 3.960 -0.000 0.000 0.239 226 G C 1.162 176.183 174.900 0.202 0.000 1.291 226 G CA -0.187 45.105 45.100 0.321 0.000 0.863 226 G HN 0.245 nan 8.290 nan 0.000 0.560 227 L N 3.468 124.810 121.223 0.199 0.000 2.042 227 L HA -0.086 4.253 4.340 -0.000 0.000 0.210 227 L C 2.466 179.384 176.870 0.080 0.000 1.076 227 L CA 1.694 56.611 54.840 0.128 0.000 0.749 227 L CB -0.478 41.639 42.059 0.097 0.000 0.893 227 L HN 0.650 nan 8.230 nan 0.000 0.432 228 I N -0.798 119.812 120.570 0.066 0.000 2.361 228 I HA -0.177 3.993 4.170 -0.000 0.000 0.251 228 I C 2.111 178.269 176.117 0.069 0.000 1.133 228 I CA 1.418 62.751 61.300 0.056 0.000 1.413 228 I CB -0.420 37.606 38.000 0.043 0.000 1.073 228 I HN 0.391 nan 8.210 nan 0.000 0.424 229 G N 0.486 109.333 108.800 0.079 0.000 2.430 229 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.216 229 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.216 229 G C 1.569 176.512 174.900 0.071 0.000 1.146 229 G CA 0.491 45.645 45.100 0.091 0.000 0.793 229 G HN 0.417 nan 8.290 nan 0.000 0.537 230 I N 0.581 121.179 120.570 0.047 0.000 2.179 230 I HA -0.169 4.000 4.170 -0.000 0.000 0.242 230 I C 2.762 178.905 176.117 0.043 0.000 1.088 230 I CA 1.135 62.452 61.300 0.028 0.000 1.357 230 I CB -0.159 37.855 38.000 0.024 0.000 1.051 230 I HN 0.070 nan 8.210 nan 0.000 0.409 231 K N 1.074 121.505 120.400 0.051 0.000 2.020 231 K HA -0.214 4.106 4.320 -0.000 0.000 0.212 231 K C 2.312 178.947 176.600 0.058 0.000 1.050 231 K CA 1.831 58.148 56.287 0.050 0.000 0.929 231 K CB -0.422 32.106 32.500 0.046 0.000 0.714 231 K HN 0.345 nan 8.250 nan 0.000 0.443 232 A N 1.516 124.379 122.820 0.072 0.000 1.902 232 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 232 A C 2.405 180.054 177.584 0.109 0.000 1.181 232 A CA 1.891 53.980 52.037 0.087 0.000 0.623 232 A CB -0.679 18.384 19.000 0.106 0.000 0.818 232 A HN 0.367 nan 8.150 nan 0.000 0.443 233 A N -0.056 122.841 122.820 0.128 0.000 1.902 233 A HA -0.092 4.227 4.320 -0.000 0.000 0.217 233 A C 2.119 179.769 177.584 0.110 0.000 1.181 233 A CA 1.579 53.710 52.037 0.156 0.000 0.623 233 A CB -0.612 18.433 19.000 0.075 0.000 0.818 233 A HN 0.504 nan 8.150 nan 0.000 0.443 234 I N -0.774 119.840 120.570 0.072 0.000 2.202 234 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 234 I C 2.519 178.672 176.117 0.060 0.000 1.091 234 I CA 1.740 63.076 61.300 0.060 0.000 1.368 234 I CB -0.233 37.793 38.000 0.045 0.000 1.058 234 I HN 0.299 nan 8.210 nan 0.000 0.410 235 K N 1.027 121.460 120.400 0.055 0.000 2.147 235 K HA -0.159 4.161 4.320 -0.000 0.000 0.205 235 K C 2.088 178.712 176.600 0.041 0.000 1.049 235 K CA 1.368 57.681 56.287 0.044 0.000 0.936 235 K CB -0.054 32.469 32.500 0.039 0.000 0.722 235 K HN 0.336 nan 8.250 nan 0.000 0.446 236 A N -0.064 122.787 122.820 0.052 0.000 2.067 236 A HA 0.121 4.441 4.320 -0.000 0.000 0.217 236 A C 1.215 178.823 177.584 0.040 0.000 1.156 236 A CA 1.126 53.180 52.037 0.029 0.000 0.683 236 A CB -0.174 18.846 19.000 0.033 0.000 0.808 236 A HN 0.473 nan 8.150 nan 0.000 0.455 237 G N -0.662 108.185 108.800 0.078 0.000 2.226 237 G HA2 0.024 3.984 3.960 -0.000 0.000 0.176 237 G HA3 0.024 3.984 3.960 -0.000 0.000 0.176 237 G C 0.159 175.160 174.900 0.168 0.000 1.042 237 G CA 0.091 45.261 45.100 0.117 0.000 0.732 237 G HN 1.617 nan 8.290 nan 0.000 0.494 238 V N -2.354 117.642 119.914 0.138 0.000 2.924 238 V HA 0.579 4.699 4.120 -0.000 0.000 0.305 238 V C 1.192 177.374 176.094 0.147 0.000 1.073 238 V CA 0.881 63.266 62.300 0.143 0.000 1.098 238 V CB 1.066 32.951 31.823 0.103 0.000 1.000 238 V HN 0.154 nan 8.190 nan 0.000 0.484 239 D N 1.552 122.052 120.400 0.166 0.000 2.249 239 D HA 0.106 4.746 4.640 -0.000 0.000 0.205 239 D C 0.776 177.130 176.300 0.091 0.000 0.962 239 D CA 1.447 55.529 54.000 0.138 0.000 0.860 239 D CB 0.082 40.980 40.800 0.162 0.000 0.955 239 D HN 0.948 nan 8.370 nan 0.000 0.505 240 S N -0.724 115.017 115.700 0.068 0.000 2.536 240 S HA 0.550 5.020 4.470 -0.000 0.000 0.271 240 S C -1.084 173.511 174.600 -0.008 0.000 1.134 240 S CA -1.026 57.197 58.200 0.039 0.000 0.897 240 S CB 1.932 65.167 63.200 0.058 0.000 1.094 240 S HN -0.153 nan 8.310 nan 0.000 0.473 241 V N 3.221 123.120 119.914 -0.024 0.000 2.328 241 V HA 0.433 4.553 4.120 -0.000 0.000 0.278 241 V C -0.246 175.789 176.094 -0.098 0.000 1.021 241 V CA -0.594 61.663 62.300 -0.071 0.000 0.838 241 V CB 1.065 32.853 31.823 -0.059 0.000 0.999 241 V HN 0.887 nan 8.190 nan 0.000 0.447 242 E N 4.555 124.676 120.200 -0.132 0.000 2.373 242 E HA 0.238 4.587 4.350 -0.000 0.000 0.267 242 E C 0.860 177.236 176.600 -0.375 0.000 1.032 242 E CA 0.050 56.289 56.400 -0.268 0.000 0.889 242 E CB 0.356 29.952 29.700 -0.174 0.000 0.984 242 E HN 0.822 nan 8.360 nan 0.000 0.425 243 H N 1.451 120.372 119.070 -0.247 0.000 4.884 243 H HA -0.348 4.208 4.556 -0.000 0.000 0.061 243 H C 0.820 176.005 175.328 -0.239 0.000 0.590 243 H CA 1.804 57.665 56.048 -0.311 0.000 0.961 243 H CB -1.421 27.993 29.762 -0.581 0.000 0.443 243 H HN 0.763 nan 8.280 nan 0.000 0.794 244 A N 0.518 123.255 122.820 -0.138 0.000 2.745 244 A HA -0.246 4.073 4.320 -0.000 0.000 0.296 244 A C 1.728 179.247 177.584 -0.108 0.000 1.500 244 A CA 1.722 53.698 52.037 -0.102 0.000 0.766 244 A CB -1.929 17.038 19.000 -0.055 0.000 1.030 244 A HN 0.675 nan 8.150 nan 0.000 0.489 245 S N -1.449 114.133 115.700 -0.197 0.000 2.399 245 S HA 0.003 4.472 4.470 -0.000 0.000 0.231 245 S C 0.652 174.959 174.600 -0.489 0.000 1.022 245 S CA 1.689 59.650 58.200 -0.399 0.000 0.983 245 S CB -0.212 62.635 63.200 -0.588 0.000 0.803 245 S HN 0.766 nan 8.310 nan 0.000 0.480 246 F N 0.876 120.835 119.950 0.015 0.000 2.963 246 F HA 0.488 5.014 4.527 -0.000 0.000 0.321 246 F C 0.059 175.863 175.800 0.007 0.000 1.234 246 F CA -1.303 56.701 58.000 0.006 0.000 1.296 246 F CB -0.291 38.710 39.000 0.002 0.000 0.981 246 F HN 0.041 nan 8.300 nan 0.000 0.507 247 I N 2.596 123.236 120.570 0.117 0.000 2.471 247 I HA 0.094 4.264 4.170 -0.000 0.000 0.286 247 I C 0.079 176.244 176.117 0.080 0.000 1.079 247 I CA -0.276 61.073 61.300 0.082 0.000 1.398 247 I CB 0.186 38.211 38.000 0.041 0.000 1.403 247 I HN 0.234 nan 8.210 nan 0.000 0.530 248 D N 4.812 125.253 120.400 0.070 0.000 2.487 248 D HA 0.143 4.783 4.640 -0.000 0.000 0.262 248 D C 0.474 176.799 176.300 0.041 0.000 1.130 248 D CA -0.438 53.596 54.000 0.057 0.000 1.038 248 D CB 0.625 41.455 40.800 0.051 0.000 1.142 248 D HN 0.406 nan 8.370 nan 0.000 0.575 249 D N -0.160 120.261 120.400 0.034 0.000 2.116 249 D HA -0.185 4.455 4.640 -0.000 0.000 0.193 249 D C 1.687 178.000 176.300 0.021 0.000 0.998 249 D CA 1.562 55.577 54.000 0.025 0.000 0.836 249 D CB -0.057 40.757 40.800 0.022 0.000 0.951 249 D HN 0.587 nan 8.370 nan 0.000 0.449 250 E N -0.431 119.783 120.200 0.022 0.000 2.077 250 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 250 E C 2.048 178.661 176.600 0.021 0.000 0.989 250 E CA 1.648 58.060 56.400 0.020 0.000 0.800 250 E CB -0.153 29.559 29.700 0.020 0.000 0.746 250 E HN 0.433 nan 8.360 nan 0.000 0.452 251 T N -1.376 113.194 114.554 0.026 0.000 3.057 251 T HA 0.103 4.453 4.350 -0.000 0.000 0.254 251 T C 1.910 176.625 174.700 0.025 0.000 1.094 251 T CA -0.038 62.078 62.100 0.028 0.000 1.088 251 T CB -0.143 68.745 68.868 0.034 0.000 0.934 251 T HN 0.004 nan 8.240 nan 0.000 0.497 252 I N 2.073 122.657 120.570 0.022 0.000 2.226 252 I HA -0.133 4.037 4.170 -0.000 0.000 0.245 252 I C 2.124 178.248 176.117 0.012 0.000 1.100 252 I CA 1.390 62.700 61.300 0.016 0.000 1.374 252 I CB -0.273 37.735 38.000 0.013 0.000 1.057 252 I HN 0.147 nan 8.210 nan 0.000 0.413 253 D N 0.431 120.838 120.400 0.012 0.000 2.144 253 D HA -0.169 4.471 4.640 -0.000 0.000 0.199 253 D C 2.262 178.570 176.300 0.013 0.000 0.984 253 D CA 1.273 55.279 54.000 0.010 0.000 0.834 253 D CB -0.203 40.602 40.800 0.009 0.000 0.955 253 D HN 0.300 nan 8.370 nan 0.000 0.465 254 M N 0.560 120.170 119.600 0.017 0.000 2.080 254 M HA -0.176 4.304 4.480 -0.000 0.000 0.260 254 M C 2.282 178.595 176.300 0.022 0.000 1.068 254 M CA 1.641 56.953 55.300 0.021 0.000 1.109 254 M CB -0.171 32.444 32.600 0.025 0.000 1.342 254 M HN 0.013 nan 8.290 nan 0.000 0.405 255 A N 0.389 123.222 122.820 0.022 0.000 1.902 255 A HA -0.164 4.155 4.320 -0.000 0.000 0.217 255 A C 2.006 179.603 177.584 0.021 0.000 1.181 255 A CA 1.610 53.661 52.037 0.024 0.000 0.623 255 A CB -0.948 18.065 19.000 0.022 0.000 0.818 255 A HN 0.476 nan 8.150 nan 0.000 0.443 256 I N -0.566 120.013 120.570 0.015 0.000 2.179 256 I HA -0.271 3.898 4.170 -0.000 0.000 0.242 256 I C 2.536 178.661 176.117 0.013 0.000 1.088 256 I CA 1.884 63.191 61.300 0.011 0.000 1.357 256 I CB -0.223 37.779 38.000 0.004 0.000 1.051 256 I HN 0.329 nan 8.210 nan 0.000 0.409 257 K N 0.706 121.114 120.400 0.013 0.000 2.097 257 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 257 K C 1.399 178.009 176.600 0.016 0.000 1.049 257 K CA 1.378 57.673 56.287 0.013 0.000 0.933 257 K CB 0.015 32.523 32.500 0.013 0.000 0.717 257 K HN 0.345 nan 8.250 nan 0.000 0.442 258 N N 0.884 119.597 118.700 0.021 0.000 2.280 258 N HA -0.015 4.725 4.740 -0.000 0.000 0.192 258 N C -0.427 175.099 175.510 0.028 0.000 1.109 258 N CA 0.117 53.183 53.050 0.026 0.000 0.855 258 N CB 0.440 38.948 38.487 0.034 0.000 0.974 258 N HN 0.171 nan 8.380 nan 0.000 0.482 259 N N 0.828 119.543 118.700 0.025 0.000 2.725 259 N HA -0.125 4.615 4.740 -0.000 0.000 0.249 259 N C -0.939 174.593 175.510 0.037 0.000 1.103 259 N CA 0.815 53.881 53.050 0.027 0.000 0.707 259 N CB -1.574 36.926 38.487 0.022 0.000 1.043 259 N HN 0.155 nan 8.380 nan 0.000 0.553 260 T N 0.423 115.000 114.554 0.039 0.000 2.738 260 T HA 0.306 4.656 4.350 -0.000 0.000 0.293 260 T C 0.954 175.677 174.700 0.039 0.000 0.913 260 T CA -0.400 61.727 62.100 0.044 0.000 1.103 260 T CB 1.531 70.424 68.868 0.041 0.000 0.880 260 T HN -0.066 nan 8.240 nan 0.000 0.526 261 V N 4.696 124.638 119.914 0.046 0.000 2.715 261 V HA 0.131 4.251 4.120 -0.000 0.000 0.299 261 V C 0.154 176.270 176.094 0.038 0.000 1.054 261 V CA -0.537 61.791 62.300 0.048 0.000 1.077 261 V CB 0.759 32.618 31.823 0.061 0.000 0.972 261 V HN 0.580 nan 8.190 nan 0.000 0.484 262 L N 4.266 125.512 121.223 0.039 0.000 2.283 262 L HA 0.339 4.679 4.340 -0.000 0.000 0.281 262 L C 0.405 177.296 176.870 0.034 0.000 1.033 262 L CA 0.536 55.392 54.840 0.026 0.000 0.848 262 L CB 1.157 43.235 42.059 0.032 0.000 1.226 262 L HN 0.651 nan 8.230 nan 0.000 0.429 263 S N 5.638 121.337 115.700 -0.003 0.000 2.473 263 S HA 0.560 5.030 4.470 -0.000 0.000 0.312 263 S C -0.129 174.399 174.600 -0.121 0.000 1.087 263 S CA -0.511 57.676 58.200 -0.022 0.000 1.077 263 S CB -0.287 62.916 63.200 0.005 0.000 1.065 263 S HN 0.481 nan 8.310 nan 0.000 0.510 264 M N 4.179 123.732 119.600 -0.078 0.000 2.227 264 M HA 0.341 4.821 4.480 -0.000 0.000 0.335 264 M C -0.859 175.293 176.300 -0.246 0.000 1.053 264 M CA -0.831 54.393 55.300 -0.127 0.000 0.973 264 M CB 1.635 34.262 32.600 0.045 0.000 1.623 264 M HN 0.485 nan 8.290 nan 0.000 0.434 265 D N 4.399 124.630 120.400 -0.282 0.000 2.505 265 D HA 0.201 4.841 4.640 -0.000 0.000 0.242 265 D C 0.845 176.966 176.300 -0.299 0.000 1.136 265 D CA -0.448 53.371 54.000 -0.303 0.000 0.954 265 D CB -0.089 40.549 40.800 -0.270 0.000 1.002 265 D HN 0.736 nan 8.370 nan 0.000 0.512 266 I N -2.476 117.856 120.570 -0.397 0.000 2.617 266 I HA 0.037 4.207 4.170 -0.000 0.000 0.256 266 I C 1.761 177.646 176.117 -0.388 0.000 1.167 266 I CA 0.044 61.087 61.300 -0.427 0.000 1.469 266 I CB -0.375 37.246 38.000 -0.632 0.000 1.098 266 I HN 0.083 nan 8.210 nan 0.000 0.436 267 F N 2.098 121.662 119.950 -0.642 0.000 2.128 267 F HA -0.059 4.468 4.527 -0.000 0.000 0.295 267 F C 2.309 177.723 175.800 -0.643 0.000 1.100 267 F CA 1.544 58.953 58.000 -0.985 0.000 1.260 267 F CB -0.657 37.725 39.000 -1.029 0.000 1.009 267 F HN -0.112 nan 8.300 nan 0.000 0.476 268 V N -0.244 119.188 119.914 -0.805 0.000 2.688 268 V HA -0.258 3.861 4.120 -0.000 0.000 0.256 268 V C 2.574 178.406 176.094 -0.438 0.000 1.084 268 V CA 2.200 64.071 62.300 -0.715 0.000 1.103 268 V CB -0.832 30.871 31.823 -0.201 0.000 0.688 268 V HN 0.615 nan 8.190 nan 0.000 0.480 269 S N -0.393 115.095 115.700 -0.354 0.000 2.399 269 S HA -0.215 4.255 4.470 -0.000 0.000 0.231 269 S C 1.621 176.103 174.600 -0.196 0.000 1.022 269 S CA 1.949 60.014 58.200 -0.225 0.000 0.983 269 S CB -0.416 62.668 63.200 -0.192 0.000 0.803 269 S HN 0.773 nan 8.310 nan 0.000 0.480 270 D N -0.609 119.638 120.400 -0.255 0.000 2.183 270 D HA -0.019 4.621 4.640 -0.000 0.000 0.203 270 D C 1.457 177.657 176.300 -0.166 0.000 0.969 270 D CA 0.833 54.746 54.000 -0.146 0.000 0.842 270 D CB -0.340 40.447 40.800 -0.021 0.000 0.957 270 D HN 0.615 nan 8.370 nan 0.000 0.484 271 Y N 0.959 121.006 120.300 -0.422 0.000 2.200 271 Y HA -0.101 4.449 4.550 -0.000 0.000 0.290 271 Y C 2.002 177.796 175.900 -0.176 0.000 1.137 271 Y CA 1.310 59.230 58.100 -0.300 0.000 1.163 271 Y CB -0.170 38.058 38.460 -0.386 0.000 0.988 271 Y HN -0.099 nan 8.280 nan 0.000 0.518 272 I N -0.199 120.323 120.570 -0.080 0.000 2.202 272 I HA -0.321 3.849 4.170 -0.000 0.000 0.242 272 I C 2.174 178.195 176.117 -0.160 0.000 1.091 272 I CA 1.421 62.662 61.300 -0.099 0.000 1.368 272 I CB -0.424 37.550 38.000 -0.043 0.000 1.058 272 I HN 0.232 nan 8.210 nan 0.000 0.410 273 L N 0.086 121.228 121.223 -0.135 0.000 2.217 273 L HA -0.033 4.307 4.340 -0.000 0.000 0.211 273 L C 2.317 179.114 176.870 -0.122 0.000 1.107 273 L CA 1.124 55.898 54.840 -0.110 0.000 0.783 273 L CB -0.850 41.162 42.059 -0.079 0.000 0.919 273 L HN 0.307 nan 8.230 nan 0.000 0.442 274 G N -0.709 107.997 108.800 -0.156 0.000 2.618 274 G HA2 -0.073 3.886 3.960 -0.000 0.000 0.222 274 G HA3 -0.073 3.886 3.960 -0.000 0.000 0.222 274 G C 1.252 176.016 174.900 -0.227 0.000 1.520 274 G CA -0.109 44.901 45.100 -0.150 0.000 0.930 274 G HN 0.125 nan 8.290 nan 0.000 0.547 275 E N 0.872 120.855 120.200 -0.363 0.000 2.110 275 E HA -0.071 4.279 4.350 -0.000 0.000 0.193 275 E C 2.590 178.870 176.600 -0.534 0.000 0.988 275 E CA 1.086 57.212 56.400 -0.457 0.000 0.804 275 E CB -0.474 28.859 29.700 -0.611 0.000 0.745 275 E HN 0.376 nan 8.360 nan 0.000 0.458 276 G N 1.092 109.479 108.800 -0.689 0.000 2.511 276 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.217 276 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.217 276 G C 1.705 176.479 174.900 -0.210 0.000 1.133 276 G CA 0.636 45.474 45.100 -0.436 0.000 0.792 276 G HN 0.332 nan 8.290 nan 0.000 0.539 277 A N 0.449 123.155 122.820 -0.189 0.000 1.972 277 A HA 0.038 4.358 4.320 -0.000 0.000 0.219 277 A C 2.122 179.650 177.584 -0.093 0.000 1.169 277 A CA 1.905 53.870 52.037 -0.118 0.000 0.635 277 A CB -0.205 18.732 19.000 -0.104 0.000 0.810 277 A HN 0.365 nan 8.150 nan 0.000 0.446 278 K N -1.237 119.102 120.400 -0.101 0.000 2.354 278 K HA 0.354 4.674 4.320 -0.000 0.000 0.194 278 K C 1.733 178.295 176.600 -0.064 0.000 1.038 278 K CA 0.603 56.847 56.287 -0.071 0.000 1.052 278 K CB 0.040 32.503 32.500 -0.062 0.000 0.861 278 K HN 0.345 nan 8.250 nan 0.000 0.535 279 A N 0.287 123.057 122.820 -0.085 0.000 2.066 279 A HA 0.116 4.436 4.320 -0.000 0.000 0.218 279 A C 1.333 178.895 177.584 -0.037 0.000 1.157 279 A CA 1.327 53.331 52.037 -0.055 0.000 0.670 279 A CB -0.176 18.788 19.000 -0.060 0.000 0.804 279 A HN 0.437 nan 8.150 nan 0.000 0.453 280 G N -1.633 107.139 108.800 -0.046 0.000 2.276 280 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.177 280 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.177 280 G C -0.014 174.861 174.900 -0.041 0.000 1.017 280 G CA -0.200 44.877 45.100 -0.039 0.000 0.750 280 G HN 0.285 nan 8.290 nan 0.000 0.506 281 I N 2.891 123.433 120.570 -0.047 0.000 2.471 281 I HA 0.250 4.420 4.170 -0.000 0.000 0.286 281 I C 1.503 177.591 176.117 -0.049 0.000 1.079 281 I CA -0.703 60.570 61.300 -0.046 0.000 1.398 281 I CB 0.637 38.610 38.000 -0.046 0.000 1.403 281 I HN 0.365 nan 8.210 nan 0.000 0.530 282 R N 4.544 125.016 120.500 -0.046 0.000 2.774 282 R HA 0.069 4.409 4.340 -0.000 0.000 0.269 282 R C 0.682 176.955 176.300 -0.045 0.000 1.068 282 R CA -0.498 55.575 56.100 -0.045 0.000 1.180 282 R CB 0.642 30.914 30.300 -0.046 0.000 1.077 282 R HN 0.474 nan 8.270 nan 0.000 0.513 283 E N 0.776 120.952 120.200 -0.041 0.000 2.150 283 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 283 E C 1.542 178.118 176.600 -0.039 0.000 0.985 283 E CA 1.580 57.956 56.400 -0.039 0.000 0.814 283 E CB -0.100 29.580 29.700 -0.034 0.000 0.752 283 E HN 0.771 nan 8.360 nan 0.000 0.466 284 E N -0.598 119.579 120.200 -0.039 0.000 2.150 284 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 284 E C 1.771 178.345 176.600 -0.043 0.000 0.985 284 E CA 1.062 57.440 56.400 -0.038 0.000 0.814 284 E CB 0.077 29.756 29.700 -0.036 0.000 0.752 284 E HN 0.112 nan 8.360 nan 0.000 0.466 285 S N 0.544 116.216 115.700 -0.046 0.000 2.387 285 S HA -0.042 4.428 4.470 -0.000 0.000 0.226 285 S C 1.934 176.496 174.600 -0.063 0.000 1.026 285 S CA 0.554 58.723 58.200 -0.053 0.000 0.972 285 S CB -0.060 63.112 63.200 -0.047 0.000 0.814 285 S HN 0.258 nan 8.310 nan 0.000 0.477 286 L N 1.557 122.746 121.223 -0.058 0.000 2.141 286 L HA -0.074 4.266 4.340 -0.000 0.000 0.209 286 L C 2.040 178.875 176.870 -0.058 0.000 1.094 286 L CA 0.739 55.542 54.840 -0.062 0.000 0.763 286 L CB -0.597 41.427 42.059 -0.058 0.000 0.908 286 L HN 0.221 nan 8.230 nan 0.000 0.437 287 N N 0.342 119.012 118.700 -0.050 0.000 2.188 287 N HA -0.134 4.606 4.740 -0.000 0.000 0.184 287 N C 1.706 177.187 175.510 -0.049 0.000 1.018 287 N CA 1.116 54.141 53.050 -0.043 0.000 0.858 287 N CB -0.058 38.407 38.487 -0.036 0.000 0.989 287 N HN 0.296 nan 8.380 nan 0.000 0.426 288 K N 0.291 120.654 120.400 -0.062 0.000 2.288 288 K HA -0.057 4.263 4.320 -0.000 0.000 0.201 288 K C 1.490 178.019 176.600 -0.119 0.000 1.048 288 K CA 0.536 56.775 56.287 -0.080 0.000 0.956 288 K CB 0.163 32.608 32.500 -0.091 0.000 0.746 288 K HN 0.041 nan 8.250 nan 0.000 0.461 289 E N 1.439 121.571 120.200 -0.114 0.000 2.107 289 E HA -0.086 4.264 4.350 -0.000 0.000 0.191 289 E C 1.672 178.211 176.600 -0.101 0.000 0.982 289 E CA 1.225 57.546 56.400 -0.132 0.000 0.809 289 E CB 0.137 29.769 29.700 -0.112 0.000 0.756 289 E HN 0.099 nan 8.360 nan 0.000 0.459 290 R N -0.548 119.912 120.500 -0.067 0.000 2.115 290 R HA -0.066 4.274 4.340 -0.000 0.000 0.230 290 R C 2.049 178.340 176.300 -0.014 0.000 1.111 290 R CA 0.952 57.028 56.100 -0.039 0.000 0.976 290 R CB -0.219 30.064 30.300 -0.029 0.000 0.870 290 R HN 0.177 nan 8.270 nan 0.000 0.445 291 L N -0.438 120.783 121.223 -0.004 0.000 2.141 291 L HA -0.117 4.222 4.340 -0.000 0.000 0.209 291 L C 2.004 178.962 176.870 0.148 0.000 1.094 291 L CA 1.305 56.187 54.840 0.071 0.000 0.763 291 L CB -0.062 42.039 42.059 0.071 0.000 0.908 291 L HN -0.032 nan 8.230 nan 0.000 0.437 292 V N -1.572 118.324 119.914 -0.031 0.000 2.581 292 V HA 0.097 4.217 4.120 -0.000 0.000 0.240 292 V C 2.364 178.325 176.094 -0.222 0.000 1.054 292 V CA 1.193 63.356 62.300 -0.228 0.000 1.076 292 V CB -0.626 30.934 31.823 -0.439 0.000 0.748 292 V HN 0.451 nan 8.190 nan 0.000 0.474 293 G N 0.280 108.983 108.800 -0.162 0.000 2.545 293 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.217 293 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.217 293 G C 1.588 176.397 174.900 -0.150 0.000 1.218 293 G CA 1.444 46.450 45.100 -0.158 0.000 0.787 293 G HN 0.466 nan 8.290 nan 0.000 0.571 294 K N 0.319 120.672 120.400 -0.079 0.000 2.057 294 K HA -0.089 4.231 4.320 -0.000 0.000 0.207 294 K C 2.442 178.995 176.600 -0.078 0.000 1.049 294 K CA 1.633 57.892 56.287 -0.046 0.000 0.931 294 K CB -0.155 32.362 32.500 0.029 0.000 0.714 294 K HN 0.233 nan 8.250 nan 0.000 0.440 295 K N 0.771 121.150 120.400 -0.035 0.000 2.211 295 K HA -0.124 4.196 4.320 -0.000 0.000 0.203 295 K C 2.184 178.729 176.600 -0.091 0.000 1.050 295 K CA 1.126 57.420 56.287 0.012 0.000 0.945 295 K CB 0.071 32.684 32.500 0.189 0.000 0.732 295 K HN 0.223 nan 8.250 nan 0.000 0.451 296 Q N 0.369 120.044 119.800 -0.207 0.000 2.079 296 Q HA -0.168 4.172 4.340 -0.000 0.000 0.200 296 Q C 1.663 177.519 176.000 -0.240 0.000 0.974 296 Q CA 1.418 57.079 55.803 -0.236 0.000 0.840 296 Q CB 0.131 28.710 28.738 -0.265 0.000 0.898 296 Q HN 0.319 nan 8.270 nan 0.000 0.430 297 R N -0.023 120.204 120.500 -0.455 0.000 2.119 297 R HA -0.052 4.288 4.340 -0.000 0.000 0.222 297 R C 2.063 178.012 176.300 -0.585 0.000 1.088 297 R CA 1.186 56.787 56.100 -0.831 0.000 0.984 297 R CB -0.167 29.042 30.300 -1.818 0.000 0.884 297 R HN 0.334 nan 8.270 nan 0.000 0.447 298 E N 1.091 121.085 120.200 -0.344 0.000 2.058 298 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 298 E C 1.661 178.323 176.600 0.105 0.000 0.997 298 E CA 1.017 57.456 56.400 0.065 0.000 0.801 298 E CB -0.073 29.692 29.700 0.108 0.000 0.746 298 E HN 0.309 nan 8.360 nan 0.000 0.450 299 N N 0.284 119.011 118.700 0.046 0.000 2.331 299 N HA -0.121 4.619 4.740 -0.000 0.000 0.180 299 N C 1.564 177.129 175.510 0.092 0.000 1.019 299 N CA 0.596 53.686 53.050 0.066 0.000 0.881 299 N CB -0.204 38.309 38.487 0.042 0.000 0.972 299 N HN 0.140 nan 8.380 nan 0.000 0.435 300 F N 1.409 121.326 119.950 -0.055 0.000 2.134 300 F HA -0.055 4.471 4.527 -0.000 0.000 0.299 300 F C 2.432 178.290 175.800 0.096 0.000 1.097 300 F CA 1.088 59.078 58.000 -0.017 0.000 1.264 300 F CB -0.239 38.699 39.000 -0.103 0.000 1.001 300 F HN -0.097 nan 8.300 nan 0.000 0.479 301 M N 0.428 120.136 119.600 0.180 0.000 2.086 301 M HA -0.239 4.241 4.480 -0.000 0.000 0.261 301 M C 2.093 178.441 176.300 0.078 0.000 1.067 301 M CA 2.237 57.644 55.300 0.179 0.000 1.116 301 M CB -0.513 32.344 32.600 0.428 0.000 1.348 301 M HN 0.296 nan 8.290 nan 0.000 0.407 302 N N 0.416 119.167 118.700 0.085 0.000 2.120 302 N HA -0.095 4.645 4.740 -0.000 0.000 0.188 302 N C 1.495 177.008 175.510 0.005 0.000 1.024 302 N CA 2.002 55.082 53.050 0.050 0.000 0.852 302 N CB -0.214 38.310 38.487 0.063 0.000 1.003 302 N HN 0.431 nan 8.380 nan 0.000 0.424 303 A N -0.908 121.902 122.820 -0.016 0.000 1.929 303 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 303 A C 2.137 179.689 177.584 -0.054 0.000 1.176 303 A CA 1.664 53.682 52.037 -0.033 0.000 0.628 303 A CB -1.054 17.930 19.000 -0.026 0.000 0.816 303 A HN 0.609 nan 8.150 nan 0.000 0.444 304 H N -0.006 118.933 119.070 -0.219 0.000 2.357 304 H HA -0.016 4.540 4.556 -0.000 0.000 0.301 304 H C 2.164 177.430 175.328 -0.104 0.000 1.082 304 H CA 1.856 57.777 56.048 -0.212 0.000 1.342 304 H CB 0.015 29.567 29.762 -0.351 0.000 1.389 304 H HN 0.290 nan 8.280 nan 0.000 0.511 305 R N 0.342 120.732 120.500 -0.183 0.000 2.090 305 R HA 0.020 4.359 4.340 -0.000 0.000 0.228 305 R C 2.318 178.531 176.300 -0.144 0.000 1.110 305 R CA 1.029 57.016 56.100 -0.188 0.000 0.973 305 R CB -0.275 29.992 30.300 -0.055 0.000 0.869 305 R HN 0.409 nan 8.270 nan 0.000 0.440 306 R N -0.215 120.230 120.500 -0.092 0.000 2.280 306 R HA -0.015 4.325 4.340 -0.000 0.000 0.207 306 R C 0.833 177.090 176.300 -0.073 0.000 1.043 306 R CA 0.802 56.864 56.100 -0.062 0.000 1.006 306 R CB 0.132 30.414 30.300 -0.030 0.000 0.885 306 R HN 0.465 nan 8.270 nan 0.000 0.467 307 G N -0.229 108.505 108.800 -0.110 0.000 2.135 307 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.183 307 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.183 307 G C -0.067 174.805 174.900 -0.046 0.000 1.004 307 G CA -0.186 44.856 45.100 -0.097 0.000 0.677 307 G HN 0.454 nan 8.290 nan 0.000 0.512 308 A N 0.102 122.903 122.820 -0.032 0.000 2.354 308 A HA 0.747 5.066 4.320 -0.000 0.000 0.269 308 A C 0.662 178.263 177.584 0.028 0.000 1.109 308 A CA -0.367 51.670 52.037 0.001 0.000 0.800 308 A CB 0.324 19.326 19.000 0.002 0.000 1.045 308 A HN 0.826 nan 8.150 nan 0.000 0.489 309 I N 2.553 123.145 120.570 0.036 0.000 2.581 309 I HA 0.087 4.257 4.170 -0.000 0.000 0.285 309 I C -0.306 175.850 176.117 0.065 0.000 1.129 309 I CA 0.866 62.199 61.300 0.055 0.000 1.397 309 I CB -0.031 37.998 38.000 0.047 0.000 1.399 309 I HN 0.401 nan 8.210 nan 0.000 0.537 310 I N 6.235 126.858 120.570 0.088 0.000 2.436 310 I HA 0.307 4.477 4.170 -0.000 0.000 0.289 310 I C 0.404 176.603 176.117 0.138 0.000 1.010 310 I CA -0.452 60.914 61.300 0.110 0.000 1.098 310 I CB 1.934 40.002 38.000 0.113 0.000 1.266 310 I HN 0.585 nan 8.210 nan 0.000 0.434 311 T N 1.717 116.349 114.554 0.130 0.000 2.936 311 T HA 0.440 4.790 4.350 -0.000 0.000 0.282 311 T C -0.446 174.369 174.700 0.192 0.000 1.003 311 T CA -0.568 61.621 62.100 0.147 0.000 1.005 311 T CB 1.522 70.451 68.868 0.102 0.000 1.097 311 T HN 0.258 nan 8.240 nan 0.000 0.532 312 F N 1.586 121.573 119.950 0.061 0.000 2.405 312 F HA 0.557 5.084 4.527 -0.000 0.000 0.358 312 F C 0.485 176.310 175.800 0.042 0.000 1.151 312 F CA -0.341 57.677 58.000 0.031 0.000 1.161 312 F CB -0.403 38.621 39.000 0.040 0.000 1.245 312 F HN 0.864 nan 8.300 nan 0.000 0.545 313 G N 2.891 111.515 108.800 -0.295 0.000 2.609 313 G HA2 0.403 4.363 3.960 -0.000 0.000 0.308 313 G HA3 0.403 4.363 3.960 -0.000 0.000 0.308 313 G C 0.213 174.871 174.900 -0.404 0.000 1.369 313 G CA -0.157 44.809 45.100 -0.223 0.000 0.958 313 G HN 0.598 nan 8.290 nan 0.000 0.499 314 T N -1.310 113.062 114.554 -0.302 0.000 3.000 314 T HA 0.165 4.515 4.350 -0.000 0.000 0.248 314 T C 0.733 175.447 174.700 0.024 0.000 1.034 314 T CA 0.820 62.809 62.100 -0.185 0.000 1.060 314 T CB 0.185 69.042 68.868 -0.017 0.000 0.983 314 T HN 0.512 nan 8.240 nan 0.000 0.482 315 D N 1.666 122.053 120.400 -0.022 0.000 2.739 315 D HA -0.114 4.525 4.640 -0.000 0.000 0.240 315 D C 0.091 176.336 176.300 -0.090 0.000 1.114 315 D CA 0.710 54.761 54.000 0.086 0.000 0.695 315 D CB -1.470 39.349 40.800 0.033 0.000 1.078 315 D HN 0.865 nan 8.370 nan 0.000 0.434 316 A N -0.269 122.346 122.820 -0.341 0.000 2.488 316 A HA 0.578 4.898 4.320 -0.000 0.000 0.249 316 A C 1.686 178.804 177.584 -0.776 0.000 1.083 316 A CA 1.370 52.769 52.037 -1.063 0.000 0.768 316 A CB 0.738 19.235 19.000 -0.837 0.000 1.017 316 A HN 1.101 nan 8.150 nan 0.000 0.496 317 G N 1.391 109.525 108.800 -1.110 0.000 3.180 317 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.197 317 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.197 317 G C 1.014 175.659 174.900 -0.425 0.000 1.149 317 G CA 0.236 45.024 45.100 -0.519 0.000 0.847 317 G HN 0.553 nan 8.290 nan 0.000 0.469 318 I N 1.649 121.985 120.570 -0.390 0.000 2.110 318 I HA 0.143 4.313 4.170 -0.000 0.000 0.236 318 I C 1.895 177.710 176.117 -0.504 0.000 1.068 318 I CA 1.483 62.621 61.300 -0.271 0.000 1.333 318 I CB -0.502 37.432 38.000 -0.111 0.000 1.054 318 I HN 0.363 nan 8.210 nan 0.000 0.402 319 F N 0.881 120.349 119.950 -0.804 0.000 2.362 319 F HA 0.420 4.947 4.527 -0.000 0.000 0.311 319 F C -0.060 175.386 175.800 -0.590 0.000 1.161 319 F CA -1.406 55.902 58.000 -1.153 0.000 1.085 319 F CB -0.286 38.105 39.000 -1.014 0.000 1.311 319 F HN -0.149 nan 8.300 nan 0.000 0.524 320 D N 0.337 120.606 120.400 -0.218 0.000 2.424 320 D HA 0.074 4.714 4.640 -0.000 0.000 0.244 320 D C -0.158 175.994 176.300 -0.246 0.000 1.134 320 D CA 0.193 54.098 54.000 -0.159 0.000 0.881 320 D CB 0.052 40.898 40.800 0.076 0.000 1.191 320 D HN 0.383 nan 8.370 nan 0.000 0.445 321 H N 1.510 120.479 119.070 -0.168 0.000 2.886 321 H HA 0.312 4.868 4.556 -0.000 0.000 0.329 321 H C 1.499 176.828 175.328 0.002 0.000 1.044 321 H CA 0.978 56.944 56.048 -0.137 0.000 1.456 321 H CB 1.059 30.757 29.762 -0.108 0.000 1.464 321 H HN 0.759 nan 8.280 nan 0.000 0.573 322 G N 3.724 112.605 108.800 0.134 0.000 2.339 322 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.209 322 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.209 322 G C 0.645 175.666 174.900 0.202 0.000 1.015 322 G CA 0.011 45.212 45.100 0.168 0.000 0.635 322 G HN 0.529 nan 8.290 nan 0.000 0.499 323 D N 1.356 121.899 120.400 0.238 0.000 2.325 323 D HA 0.158 4.798 4.640 -0.000 0.000 0.234 323 D C 1.851 178.283 176.300 0.219 0.000 1.122 323 D CA 0.156 54.301 54.000 0.241 0.000 0.850 323 D CB -0.191 40.781 40.800 0.288 0.000 0.921 323 D HN 0.443 nan 8.370 nan 0.000 0.513 324 N N 1.242 120.105 118.700 0.272 0.000 2.149 324 N HA -0.147 4.593 4.740 -0.000 0.000 0.188 324 N C 1.726 177.354 175.510 0.197 0.000 1.019 324 N CA 1.183 54.339 53.050 0.178 0.000 0.857 324 N CB -0.283 38.021 38.487 -0.305 0.000 0.997 324 N HN 0.156 nan 8.380 nan 0.000 0.426 325 A N 0.852 123.908 122.820 0.393 0.000 2.172 325 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 325 A C 1.833 179.560 177.584 0.239 0.000 1.154 325 A CA 0.924 53.267 52.037 0.510 0.000 0.701 325 A CB -0.356 18.974 19.000 0.550 0.000 0.789 325 A HN 0.224 nan 8.150 nan 0.000 0.465 326 K N -0.626 119.687 120.400 -0.145 0.000 2.280 326 K HA -0.191 4.129 4.320 -0.000 0.000 0.202 326 K C 2.082 178.432 176.600 -0.417 0.000 1.047 326 K CA 1.382 57.439 56.287 -0.384 0.000 0.942 326 K CB -0.072 31.907 32.500 -0.867 0.000 0.739 326 K HN 0.707 nan 8.250 nan 0.000 0.457 327 Q N 0.002 119.507 119.800 -0.491 0.000 2.230 327 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 327 Q C 1.422 177.494 176.000 0.120 0.000 0.963 327 Q CA 1.009 56.643 55.803 -0.282 0.000 0.866 327 Q CB 0.039 28.494 28.738 -0.471 0.000 0.931 327 Q HN 0.173 nan 8.270 nan 0.000 0.452 328 F N 0.319 120.453 119.950 0.307 0.000 2.126 328 F HA -0.210 4.317 4.527 -0.000 0.000 0.299 328 F C 2.362 178.273 175.800 0.184 0.000 1.096 328 F CA 1.239 59.380 58.000 0.236 0.000 1.255 328 F CB -0.877 38.178 39.000 0.093 0.000 0.997 328 F HN 0.195 nan 8.300 nan 0.000 0.479 329 A N -0.991 122.039 122.820 0.349 0.000 1.902 329 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 329 A C 2.039 179.737 177.584 0.191 0.000 1.181 329 A CA 1.542 53.705 52.037 0.210 0.000 0.623 329 A CB -1.436 17.642 19.000 0.131 0.000 0.818 329 A HN 0.470 nan 8.150 nan 0.000 0.443 330 Y N -1.550 118.833 120.300 0.138 0.000 2.352 330 Y HA -0.116 4.434 4.550 -0.000 0.000 0.292 330 Y C 2.505 178.548 175.900 0.238 0.000 1.136 330 Y CA 1.497 59.716 58.100 0.199 0.000 1.227 330 Y CB -0.252 38.291 38.460 0.139 0.000 0.991 330 Y HN 0.291 nan 8.280 nan 0.000 0.545 331 M N -0.563 119.239 119.600 0.336 0.000 2.156 331 M HA -0.142 4.338 4.480 -0.000 0.000 0.264 331 M C 2.263 178.782 176.300 0.366 0.000 1.067 331 M CA 1.312 56.802 55.300 0.317 0.000 1.131 331 M CB -0.120 32.682 32.600 0.338 0.000 1.368 331 M HN 0.233 nan 8.290 nan 0.000 0.416 332 V N -2.451 117.623 119.914 0.267 0.000 2.548 332 V HA -0.160 3.960 4.120 -0.000 0.000 0.249 332 V C 1.845 178.019 176.094 0.133 0.000 1.055 332 V CA 1.997 64.405 62.300 0.180 0.000 1.065 332 V CB -1.119 30.778 31.823 0.123 0.000 0.681 332 V HN 0.593 nan 8.190 nan 0.000 0.462 333 E N -0.366 119.895 120.200 0.102 0.000 2.150 333 E HA -0.198 4.151 4.350 -0.000 0.000 0.193 333 E C 1.266 177.778 176.600 -0.147 0.000 0.985 333 E CA 1.466 57.824 56.400 -0.070 0.000 0.814 333 E CB -0.130 29.479 29.700 -0.152 0.000 0.752 333 E HN 0.835 nan 8.360 nan 0.000 0.466 334 W N -0.191 121.215 121.300 0.175 0.000 3.151 334 W HA 0.339 4.998 4.660 -0.000 0.000 0.424 334 W C 0.860 177.556 176.519 0.296 0.000 1.012 334 W CA 0.388 57.892 57.345 0.265 0.000 2.018 334 W CB 0.940 30.605 29.460 0.342 0.000 1.087 334 W HN 0.246 nan 8.180 nan 0.000 0.740 335 G N -0.403 108.580 108.800 0.305 0.000 2.192 335 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.193 335 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.193 335 G C 0.153 175.151 174.900 0.164 0.000 0.999 335 G CA -0.652 44.581 45.100 0.222 0.000 0.659 335 G HN 0.109 nan 8.290 nan 0.000 0.503 336 M N 2.126 121.788 119.600 0.104 0.000 2.367 336 M HA 0.461 4.941 4.480 -0.000 0.000 0.339 336 M C 1.201 177.550 176.300 0.082 0.000 1.177 336 M CA -0.110 55.181 55.300 -0.016 0.000 1.068 336 M CB 1.366 33.938 32.600 -0.047 0.000 1.602 336 M HN 0.371 nan 8.290 nan 0.000 0.457 337 T N -0.856 113.749 114.554 0.085 0.000 2.899 337 T HA 0.238 4.588 4.350 -0.000 0.000 0.295 337 T C -2.130 172.610 174.700 0.066 0.000 1.033 337 T CA -1.544 60.599 62.100 0.073 0.000 1.084 337 T CB 0.689 69.597 68.868 0.067 0.000 0.979 337 T HN 0.375 nan 8.240 nan 0.000 0.532 338 P HA -0.158 nan 4.420 nan 0.000 0.218 338 P C 1.640 178.945 177.300 0.009 0.000 1.154 338 P CA 0.629 63.745 63.100 0.026 0.000 0.872 338 P CB -0.065 31.633 31.700 -0.003 0.000 0.790 339 L N 0.092 121.321 121.223 0.011 0.000 2.017 339 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 339 L C 2.094 178.984 176.870 0.034 0.000 1.073 339 L CA 1.945 56.789 54.840 0.006 0.000 0.745 339 L CB -1.301 40.763 42.059 0.009 0.000 0.894 339 L HN -0.054 nan 8.230 nan 0.000 0.432 340 E N -0.609 119.628 120.200 0.061 0.000 2.153 340 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 340 E C 2.145 178.808 176.600 0.105 0.000 0.988 340 E CA 1.045 57.495 56.400 0.082 0.000 0.811 340 E CB -0.270 29.482 29.700 0.086 0.000 0.746 340 E HN 0.673 nan 8.360 nan 0.000 0.466 341 A N 0.844 123.746 122.820 0.136 0.000 1.930 341 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 341 A C 2.103 179.850 177.584 0.271 0.000 1.175 341 A CA 0.967 53.160 52.037 0.260 0.000 0.627 341 A CB -0.401 18.805 19.000 0.343 0.000 0.815 341 A HN 0.139 nan 8.150 nan 0.000 0.443 342 I N -0.826 119.796 120.570 0.086 0.000 2.439 342 I HA -0.233 3.937 4.170 -0.000 0.000 0.251 342 I C 2.633 178.766 176.117 0.027 0.000 1.139 342 I CA 1.012 62.294 61.300 -0.029 0.000 1.438 342 I CB -0.353 37.544 38.000 -0.172 0.000 1.085 342 I HN 0.379 nan 8.210 nan 0.000 0.427 343 Q N 0.785 120.614 119.800 0.049 0.000 2.124 343 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 343 Q C 2.426 178.473 176.000 0.078 0.000 0.977 343 Q CA 1.612 57.447 55.803 0.053 0.000 0.850 343 Q CB -0.228 28.544 28.738 0.057 0.000 0.901 343 Q HN 0.583 nan 8.270 nan 0.000 0.429 344 A N -0.239 122.658 122.820 0.129 0.000 2.121 344 A HA -0.082 4.237 4.320 -0.000 0.000 0.218 344 A C 1.968 179.663 177.584 0.184 0.000 1.154 344 A CA 1.374 53.513 52.037 0.169 0.000 0.679 344 A CB -0.096 19.051 19.000 0.245 0.000 0.795 344 A HN 0.204 nan 8.150 nan 0.000 0.458 345 S N -1.846 113.940 115.700 0.145 0.000 2.554 345 S HA 0.129 4.599 4.470 -0.000 0.000 0.226 345 S C 1.311 175.931 174.600 0.032 0.000 0.980 345 S CA 0.926 59.185 58.200 0.098 0.000 0.939 345 S CB -0.177 62.996 63.200 -0.045 0.000 0.832 345 S HN 0.801 nan 8.310 nan 0.000 0.486 346 T N -0.263 114.298 114.554 0.011 0.000 3.413 346 T HA 0.244 4.594 4.350 -0.000 0.000 0.187 346 T C 1.673 176.366 174.700 -0.012 0.000 0.961 346 T CA 0.453 62.549 62.100 -0.006 0.000 1.085 346 T CB -0.947 67.920 68.868 -0.001 0.000 1.345 346 T HN 0.252 nan 8.240 nan 0.000 0.326 347 I N 0.619 121.197 120.570 0.013 0.000 2.353 347 I HA 0.243 4.413 4.170 -0.000 0.000 0.248 347 I C 2.460 178.576 176.117 -0.002 0.000 1.119 347 I CA 1.109 62.425 61.300 0.026 0.000 1.417 347 I CB -0.471 37.556 38.000 0.044 0.000 1.078 347 I HN 0.027 nan 8.210 nan 0.000 0.421 348 K N 1.636 122.035 120.400 -0.002 0.000 2.026 348 K HA -0.097 4.223 4.320 -0.000 0.000 0.208 348 K C 2.293 178.844 176.600 -0.083 0.000 1.048 348 K CA 2.407 58.690 56.287 -0.006 0.000 0.929 348 K CB -0.989 31.534 32.500 0.038 0.000 0.713 348 K HN 0.658 nan 8.250 nan 0.000 0.439 349 T N -1.291 113.157 114.554 -0.177 0.000 2.746 349 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 349 T C 2.054 176.338 174.700 -0.693 0.000 1.039 349 T CA 1.180 62.969 62.100 -0.519 0.000 1.142 349 T CB -0.587 67.895 68.868 -0.643 0.000 0.866 349 T HN 0.126 nan 8.240 nan 0.000 0.444 350 A N 1.828 124.436 122.820 -0.353 0.000 1.940 350 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 350 A C 2.609 180.166 177.584 -0.045 0.000 1.176 350 A CA 2.191 54.131 52.037 -0.161 0.000 0.631 350 A CB -1.486 17.497 19.000 -0.028 0.000 0.814 350 A HN 0.573 nan 8.150 nan 0.000 0.446 351 T N -0.016 114.516 114.554 -0.036 0.000 2.737 351 T HA -0.104 4.245 4.350 -0.000 0.000 0.265 351 T C 1.838 176.567 174.700 0.047 0.000 1.038 351 T CA 1.354 63.464 62.100 0.016 0.000 1.144 351 T CB -0.401 68.478 68.868 0.020 0.000 0.866 351 T HN 0.323 nan 8.240 nan 0.000 0.434 352 L N 0.779 122.019 121.223 0.027 0.000 2.042 352 L HA -0.044 4.295 4.340 -0.000 0.000 0.210 352 L C 1.830 178.878 176.870 0.298 0.000 1.076 352 L CA 1.822 56.736 54.840 0.124 0.000 0.749 352 L CB -0.927 41.196 42.059 0.107 0.000 0.893 352 L HN 0.132 nan 8.230 nan 0.000 0.432 353 F N 0.695 120.673 119.950 0.048 0.000 2.407 353 F HA 0.243 4.770 4.527 -0.000 0.000 0.299 353 F C 2.125 177.943 175.800 0.030 0.000 1.097 353 F CA 0.437 58.461 58.000 0.040 0.000 1.422 353 F CB -1.391 37.635 39.000 0.043 0.000 1.067 353 F HN 0.289 nan 8.300 nan 0.000 0.539 354 G N 1.131 110.057 108.800 0.210 0.000 2.160 354 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.244 354 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.244 354 G C 0.040 174.996 174.900 0.093 0.000 1.022 354 G CA 0.149 45.318 45.100 0.115 0.000 0.741 354 G HN 0.337 nan 8.290 nan 0.000 0.508 355 I N 0.181 120.819 120.570 0.113 0.000 2.378 355 I HA 0.485 4.655 4.170 -0.000 0.000 0.291 355 I C 0.412 176.529 176.117 -0.000 0.000 0.992 355 I CA -0.911 60.427 61.300 0.063 0.000 1.154 355 I CB 1.510 39.574 38.000 0.107 0.000 1.315 355 I HN 0.100 nan 8.210 nan 0.000 0.448 356 E N 4.093 124.255 120.200 -0.063 0.000 2.330 356 E HA 0.363 4.713 4.350 -0.000 0.000 0.256 356 E C 0.064 176.464 176.600 -0.334 0.000 1.146 356 E CA -0.597 55.701 56.400 -0.171 0.000 0.945 356 E CB 0.422 30.033 29.700 -0.148 0.000 1.182 356 E HN 0.516 nan 8.360 nan 0.000 0.480 357 N N -0.505 117.729 118.700 -0.777 0.000 2.753 357 N HA -0.183 4.557 4.740 -0.000 0.000 0.251 357 N C -0.876 174.244 175.510 -0.651 0.000 1.097 357 N CA 1.469 53.817 53.050 -1.170 0.000 0.786 357 N CB -1.610 36.559 38.487 -0.530 0.000 1.137 357 N HN 0.496 nan 8.380 nan 0.000 0.566 358 I N -6.835 113.541 120.570 -0.324 0.000 3.174 358 I HA 0.753 4.923 4.170 -0.000 0.000 0.313 358 I C 1.365 177.625 176.117 0.237 0.000 1.155 358 I CA -0.235 61.104 61.300 0.064 0.000 0.977 358 I CB 1.863 39.894 38.000 0.051 0.000 1.248 358 I HN -0.056 nan 8.210 nan 0.000 0.453 359 G N 1.482 110.406 108.800 0.207 0.000 2.199 359 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.254 359 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.254 359 G C -0.065 174.918 174.900 0.138 0.000 0.982 359 G CA 0.185 45.372 45.100 0.146 0.000 0.632 359 G HN 0.806 nan 8.290 nan 0.000 0.529 360 Q N -0.638 119.278 119.800 0.193 0.000 2.359 360 Q HA 0.601 4.941 4.340 -0.000 0.000 0.274 360 Q C -0.319 175.616 176.000 -0.108 0.000 1.074 360 Q CA -0.960 54.816 55.803 -0.045 0.000 0.810 360 Q CB 2.159 30.689 28.738 -0.346 0.000 1.342 360 Q HN 0.319 nan 8.270 nan 0.000 0.427 361 I N 2.536 123.024 120.570 -0.136 0.000 2.311 361 I HA 0.230 4.400 4.170 -0.000 0.000 0.297 361 I C -0.069 175.838 176.117 -0.350 0.000 1.131 361 I CA 0.338 61.500 61.300 -0.230 0.000 1.289 361 I CB -0.109 37.712 38.000 -0.297 0.000 1.446 361 I HN 0.312 nan 8.210 nan 0.000 0.524 362 K N 4.667 124.850 120.400 -0.361 0.000 2.556 362 K HA 0.388 4.708 4.320 -0.000 0.000 0.274 362 K C -0.932 175.556 176.600 -0.187 0.000 0.966 362 K CA -0.807 55.242 56.287 -0.398 0.000 0.865 362 K CB 2.162 34.168 32.500 -0.822 0.000 1.444 362 K HN 0.354 nan 8.250 nan 0.000 0.433 363 E N 0.123 120.264 120.200 -0.100 0.000 2.344 363 E HA 0.203 4.553 4.350 -0.000 0.000 0.270 363 E C 0.602 177.277 176.600 0.125 0.000 1.021 363 E CA 1.294 57.700 56.400 0.009 0.000 0.887 363 E CB 0.808 30.509 29.700 0.001 0.000 0.997 363 E HN 0.835 nan 8.360 nan 0.000 0.429 364 G N 3.399 112.286 108.800 0.146 0.000 2.284 364 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.230 364 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.230 364 G C 0.148 175.186 174.900 0.231 0.000 1.021 364 G CA -0.463 44.744 45.100 0.177 0.000 0.619 364 G HN 0.508 nan 8.290 nan 0.000 0.510 365 F N 2.079 122.028 119.950 -0.001 0.000 2.490 365 F HA 0.398 4.925 4.527 -0.000 0.000 0.336 365 F C 0.943 176.749 175.800 0.010 0.000 1.178 365 F CA -0.492 57.511 58.000 0.004 0.000 1.301 365 F CB 0.447 39.444 39.000 -0.005 0.000 1.175 365 F HN -0.030 nan 8.300 nan 0.000 0.593 366 D N 1.106 121.582 120.400 0.128 0.000 2.414 366 D HA 0.163 4.803 4.640 -0.000 0.000 0.242 366 D C -0.063 176.307 176.300 0.117 0.000 1.129 366 D CA 0.092 54.146 54.000 0.091 0.000 0.885 366 D CB 1.043 41.875 40.800 0.053 0.000 1.198 366 D HN 0.518 nan 8.370 nan 0.000 0.437 367 A N 2.590 125.470 122.820 0.099 0.000 3.051 367 A HA 0.085 4.405 4.320 -0.000 0.000 0.257 367 A C -0.429 177.208 177.584 0.089 0.000 1.785 367 A CA -0.304 51.791 52.037 0.097 0.000 1.420 367 A CB -0.360 18.704 19.000 0.107 0.000 1.063 367 A HN 0.240 nan 8.150 nan 0.000 0.630 368 D N 1.218 121.668 120.400 0.084 0.000 2.485 368 D HA 0.459 5.099 4.640 -0.000 0.000 0.221 368 D C -0.584 175.746 176.300 0.051 0.000 1.112 368 D CA 0.436 54.475 54.000 0.065 0.000 0.911 368 D CB 0.781 41.623 40.800 0.070 0.000 1.019 368 D HN 0.384 nan 8.370 nan 0.000 0.516 369 I N 1.362 121.959 120.570 0.045 0.000 2.498 369 I HA 0.283 4.453 4.170 -0.000 0.000 0.290 369 I C -0.573 175.576 176.117 0.053 0.000 1.032 369 I CA -0.920 60.424 61.300 0.074 0.000 1.073 369 I CB 2.582 40.671 38.000 0.147 0.000 1.251 369 I HN -0.118 nan 8.210 nan 0.000 0.426 370 V N 4.936 124.888 119.914 0.064 0.000 2.448 370 V HA 0.608 4.728 4.120 -0.000 0.000 0.295 370 V C 0.403 176.597 176.094 0.167 0.000 1.025 370 V CA -0.549 61.784 62.300 0.055 0.000 0.859 370 V CB 1.709 33.503 31.823 -0.049 0.000 0.988 370 V HN 0.853 nan 8.190 nan 0.000 0.431 371 G N 3.036 112.032 108.800 0.327 0.000 2.332 371 G HA2 0.582 4.542 3.960 -0.000 0.000 0.310 371 G HA3 0.582 4.542 3.960 -0.000 0.000 0.310 371 G C -1.151 173.823 174.900 0.124 0.000 1.123 371 G CA -0.343 44.904 45.100 0.246 0.000 0.873 371 G HN 0.593 nan 8.290 nan 0.000 0.460 372 V N 3.289 123.234 119.914 0.051 0.000 2.962 372 V HA 0.382 4.501 4.120 -0.000 0.000 0.313 372 V C 0.927 177.023 176.094 0.003 0.000 1.099 372 V CA -0.722 61.587 62.300 0.015 0.000 0.971 372 V CB 1.971 33.778 31.823 -0.028 0.000 1.028 372 V HN 0.739 nan 8.190 nan 0.000 0.430 373 I N 2.213 122.784 120.570 0.002 0.000 2.110 373 I HA -0.052 4.118 4.170 -0.000 0.000 0.236 373 I C 1.178 177.288 176.117 -0.013 0.000 1.068 373 I CA 1.201 62.500 61.300 -0.002 0.000 1.333 373 I CB -0.020 37.982 38.000 0.004 0.000 1.054 373 I HN 0.688 nan 8.210 nan 0.000 0.402 374 E N 0.859 121.048 120.200 -0.018 0.000 2.330 374 E HA 0.118 4.468 4.350 -0.000 0.000 0.256 374 E C -0.090 176.489 176.600 -0.035 0.000 1.146 374 E CA -0.713 55.672 56.400 -0.024 0.000 0.945 374 E CB 0.373 30.060 29.700 -0.021 0.000 1.182 374 E HN 0.144 nan 8.360 nan 0.000 0.480 375 N N 1.390 120.068 118.700 -0.037 0.000 2.442 375 N HA 0.045 4.785 4.740 -0.000 0.000 0.265 375 N C -1.992 173.484 175.510 -0.057 0.000 1.138 375 N CA -1.443 51.579 53.050 -0.046 0.000 0.956 375 N CB 1.017 39.478 38.487 -0.043 0.000 1.067 375 N HN 0.136 nan 8.380 nan 0.000 0.474 376 P HA -0.021 nan 4.420 nan 0.000 0.221 376 P C 1.264 178.510 177.300 -0.090 0.000 1.150 376 P CA 0.578 63.614 63.100 -0.107 0.000 0.800 376 P CB 0.417 32.024 31.700 -0.155 0.000 0.787 377 L N -1.227 119.955 121.223 -0.068 0.000 2.313 377 L HA 0.033 4.372 4.340 -0.000 0.000 0.214 377 L C 2.344 179.193 176.870 -0.034 0.000 1.119 377 L CA 1.234 56.045 54.840 -0.048 0.000 0.809 377 L CB -1.289 40.745 42.059 -0.042 0.000 0.933 377 L HN -0.084 nan 8.230 nan 0.000 0.449 378 A N -0.720 122.078 122.820 -0.036 0.000 1.850 378 A HA -0.004 4.316 4.320 -0.000 0.000 0.212 378 A C 1.060 178.629 177.584 -0.024 0.000 1.208 378 A CA 0.851 52.872 52.037 -0.027 0.000 0.609 378 A CB -0.260 18.724 19.000 -0.027 0.000 0.860 378 A HN 0.393 nan 8.150 nan 0.000 0.448 379 N N -0.892 117.790 118.700 -0.030 0.000 2.524 379 N HA 0.369 5.108 4.740 -0.000 0.000 0.261 379 N C -0.095 175.392 175.510 -0.039 0.000 0.998 379 N CA -0.377 52.658 53.050 -0.024 0.000 0.915 379 N CB 0.991 39.467 38.487 -0.018 0.000 1.187 379 N HN 0.224 nan 8.380 nan 0.000 0.507 380 I N 2.770 123.321 120.570 -0.032 0.000 2.676 380 I HA 0.014 4.184 4.170 -0.000 0.000 0.259 380 I C 1.487 177.577 176.117 -0.044 0.000 1.194 380 I CA 0.604 61.866 61.300 -0.064 0.000 1.473 380 I CB 0.200 38.184 38.000 -0.027 0.000 1.096 380 I HN 0.504 nan 8.210 nan 0.000 0.443 381 R N -0.179 120.325 120.500 0.005 0.000 2.339 381 R HA -0.044 4.296 4.340 -0.000 0.000 0.199 381 R C 1.617 177.926 176.300 0.015 0.000 1.018 381 R CA 1.203 57.322 56.100 0.033 0.000 1.036 381 R CB -0.348 29.977 30.300 0.041 0.000 0.899 381 R HN 0.412 nan 8.270 nan 0.000 0.473 382 T N 0.560 115.102 114.554 -0.021 0.000 2.951 382 T HA -0.015 4.335 4.350 -0.000 0.000 0.268 382 T C 1.778 176.460 174.700 -0.030 0.000 1.073 382 T CA 0.595 62.681 62.100 -0.022 0.000 1.134 382 T CB 0.009 68.855 68.868 -0.037 0.000 0.884 382 T HN 0.195 nan 8.240 nan 0.000 0.479 383 L N 1.002 122.180 121.223 -0.075 0.000 2.191 383 L HA -0.075 4.265 4.340 -0.000 0.000 0.212 383 L C 2.567 179.469 176.870 0.054 0.000 1.103 383 L CA 1.253 56.038 54.840 -0.093 0.000 0.769 383 L CB -0.746 41.119 42.059 -0.323 0.000 0.908 383 L HN 0.364 nan 8.230 nan 0.000 0.438 384 E N 0.156 120.413 120.200 0.094 0.000 2.333 384 E HA -0.168 4.182 4.350 -0.000 0.000 0.198 384 E C 0.638 177.297 176.600 0.100 0.000 1.007 384 E CA 0.553 57.027 56.400 0.123 0.000 0.845 384 E CB 0.104 29.866 29.700 0.103 0.000 0.766 384 E HN 0.389 nan 8.360 nan 0.000 0.507 385 E N 1.026 121.267 120.200 0.068 0.000 2.761 385 E HA 0.129 4.478 4.350 -0.000 0.000 0.266 385 E C -0.887 175.741 176.600 0.047 0.000 1.097 385 E CA -0.425 56.013 56.400 0.064 0.000 0.773 385 E CB 1.121 30.855 29.700 0.057 0.000 1.453 385 E HN 0.007 nan 8.360 nan 0.000 0.388 386 V N 0.499 120.443 119.914 0.049 0.000 2.881 386 V HA 0.690 4.809 4.120 -0.000 0.000 0.303 386 V C 0.687 176.817 176.094 0.060 0.000 1.070 386 V CA 0.609 62.932 62.300 0.038 0.000 1.074 386 V CB 1.519 33.352 31.823 0.016 0.000 1.012 386 V HN 0.571 nan 8.190 nan 0.000 0.482 387 A N 3.056 125.926 122.820 0.083 0.000 2.287 387 A HA 0.577 4.897 4.320 -0.000 0.000 0.214 387 A C 0.237 177.934 177.584 0.188 0.000 1.228 387 A CA 0.124 52.225 52.037 0.108 0.000 0.939 387 A CB 0.102 19.154 19.000 0.088 0.000 0.992 387 A HN 1.153 nan 8.150 nan 0.000 0.502 388 F N 0.015 119.968 119.950 0.006 0.000 2.561 388 F HA 0.607 5.134 4.527 -0.000 0.000 0.313 388 F C -1.525 174.284 175.800 0.015 0.000 1.126 388 F CA -1.093 56.911 58.000 0.006 0.000 0.918 388 F CB 2.044 41.040 39.000 -0.006 0.000 1.199 388 F HN -0.180 nan 8.300 nan 0.000 0.444 389 V N 7.614 127.135 119.914 -0.654 0.000 2.525 389 V HA 0.456 4.576 4.120 -0.000 0.000 0.299 389 V C -0.575 175.100 176.094 -0.699 0.000 1.034 389 V CA -0.625 61.372 62.300 -0.506 0.000 0.863 389 V CB 1.701 33.429 31.823 -0.159 0.000 0.999 389 V HN 0.895 nan 8.190 nan 0.000 0.423 390 M N 5.225 124.483 119.600 -0.569 0.000 2.243 390 M HA 0.571 5.051 4.480 -0.000 0.000 0.324 390 M C -0.952 175.339 176.300 -0.015 0.000 1.031 390 M CA -0.488 54.642 55.300 -0.283 0.000 0.949 390 M CB 1.423 33.903 32.600 -0.200 0.000 1.615 390 M HN 0.623 nan 8.290 nan 0.000 0.430 391 K N 4.232 124.729 120.400 0.160 0.000 2.413 391 K HA 0.277 4.597 4.320 -0.000 0.000 0.257 391 K C -0.703 176.011 176.600 0.191 0.000 0.946 391 K CA -0.042 56.348 56.287 0.172 0.000 0.823 391 K CB 1.032 33.616 32.500 0.140 0.000 1.109 391 K HN 0.892 nan 8.250 nan 0.000 0.427 392 E N 2.265 122.539 120.200 0.123 0.000 2.360 392 E HA -0.256 4.094 4.350 -0.000 0.000 0.238 392 E C 0.372 177.039 176.600 0.112 0.000 1.186 392 E CA 0.699 57.165 56.400 0.111 0.000 0.719 392 E CB -1.424 28.341 29.700 0.108 0.000 1.236 392 E HN 1.162 nan 8.360 nan 0.000 0.386 393 G N -0.031 108.834 108.800 0.109 0.000 2.148 393 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.254 393 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.254 393 G C 0.052 175.001 174.900 0.081 0.000 0.981 393 G CA 0.775 45.958 45.100 0.138 0.000 0.670 393 G HN 0.236 nan 8.290 nan 0.000 0.528 394 K N -0.053 120.330 120.400 -0.029 0.000 2.292 394 K HA 0.579 4.898 4.320 -0.000 0.000 0.257 394 K C -0.262 176.082 176.600 -0.426 0.000 0.940 394 K CA -0.810 55.324 56.287 -0.255 0.000 0.811 394 K CB 2.956 35.257 32.500 -0.331 0.000 1.120 394 K HN 0.220 nan 8.250 nan 0.000 0.428 395 V N 4.895 124.519 119.914 -0.484 0.000 2.432 395 V HA 0.133 4.253 4.120 -0.000 0.000 0.271 395 V C -0.526 175.271 176.094 -0.495 0.000 1.046 395 V CA 0.385 62.432 62.300 -0.421 0.000 0.945 395 V CB 0.159 31.839 31.823 -0.237 0.000 0.992 395 V HN 0.759 nan 8.190 nan 0.000 0.471 396 Y N 4.438 124.615 120.300 -0.206 0.000 2.444 396 Y HA 0.449 4.999 4.550 -0.000 0.000 0.252 396 Y C 1.053 176.889 175.900 -0.105 0.000 1.091 396 Y CA -0.117 57.908 58.100 -0.124 0.000 1.276 396 Y CB 0.641 39.041 38.460 -0.100 0.000 1.170 396 Y HN 0.505 nan 8.280 nan 0.000 0.517 397 K N 0.846 121.227 120.400 -0.031 0.000 2.482 397 K HA 0.534 4.854 4.320 -0.000 0.000 0.251 397 K C -0.914 175.712 176.600 0.043 0.000 0.936 397 K CA -0.567 55.719 56.287 -0.001 0.000 0.791 397 K CB 1.749 34.250 32.500 0.001 0.000 1.213 397 K HN -0.053 nan 8.250 nan 0.000 0.428 398 R N 0.000 120.554 120.500 0.090 0.000 2.786 398 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 398 R CA 0.000 56.185 56.100 0.142 0.000 0.921 398 R CB 0.000 30.386 30.300 0.143 0.000 0.687 398 R HN 0.000 nan 8.270 nan 0.000 0.535