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 1ytu_1_A DATA FIRST_RESID 3 DATA SEQUENCE EYKIVENGLT YRIGNGASVP ISNTGELIKG LRNYGPYEVP SLKYNQIALI DATA SEQUENCE HNNQFSSLIN QLKSQISSKI DEVWHIHNIN ISEFIYDSPH FDSIKSQVDN DATA SEQUENCE AIDTGVDGIX LVLPEYNTPL YYKLKSYLIN SIPSQFXRYD ILSNRNLTFY DATA SEQUENCE VDNLLVQFVS KLGGKPWILN VDPEKGSDII IGTGATRIDN VNLFCFAXVF DATA SEQUENCE KKDGTXLWNE ISPIVTSSEY LTYLKSTIKK VVYGFKKSNP DWDVEKLTLH DATA SEQUENCE VSGKRPKXKD GETKILKETV EELKKQEXVS RDVKYAILHL NETHPFWVXG DATA SEQUENCE DXXXXXXPYE GTKVKLSSKR YLLTLLQPYX XXXXXXXXXP IKPLSVEIVS DATA SEQUENCE DNWTSEEYYH NVHEILDEIY YLSKXNWRGF RSRNLPVTVN YPKLVAGIIA DATA SEQUENCE NVNRYGGYPI NPEGNRSLQT NPWFL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.721 176.600 0.202 0.000 1.382 3 E CA 0.000 56.459 56.400 0.098 0.000 0.976 3 E CB 0.000 29.741 29.700 0.068 0.000 0.812 4 Y N 1.473 121.848 120.300 0.125 0.000 2.588 4 Y HA 0.802 5.352 4.550 -0.000 0.000 0.343 4 Y C -1.597 174.371 175.900 0.113 0.000 1.065 4 Y CA -1.089 57.093 58.100 0.138 0.000 1.038 4 Y CB 1.806 40.345 38.460 0.132 0.000 1.297 4 Y HN 0.581 nan 8.280 nan 0.000 0.467 5 K N 2.638 123.225 120.400 0.312 0.000 2.525 5 K HA 0.638 4.958 4.320 -0.000 0.000 0.254 5 K C -1.981 174.696 176.600 0.128 0.000 0.934 5 K CA -0.523 55.840 56.287 0.127 0.000 0.802 5 K CB 1.809 34.279 32.500 -0.051 0.000 1.295 5 K HN 0.840 nan 8.250 nan 0.000 0.433 6 I N 3.919 124.539 120.570 0.083 0.000 2.396 6 I HA 0.220 4.390 4.170 -0.000 0.000 0.292 6 I C 0.097 176.156 176.117 -0.097 0.000 0.999 6 I CA -1.356 59.950 61.300 0.010 0.000 1.310 6 I CB 1.710 39.732 38.000 0.036 0.000 1.404 6 I HN 0.291 nan 8.210 nan 0.000 0.496 7 V N 5.669 125.465 119.914 -0.196 0.000 2.617 7 V HA -0.074 4.046 4.120 -0.000 0.000 0.304 7 V C 0.900 176.923 176.094 -0.119 0.000 1.040 7 V CA -0.067 62.098 62.300 -0.225 0.000 1.149 7 V CB -0.207 31.337 31.823 -0.465 0.000 0.914 7 V HN 0.711 nan 8.190 nan 0.000 0.487 8 E N 4.169 124.345 120.200 -0.039 0.000 2.606 8 E HA -0.079 4.271 4.350 -0.000 0.000 0.248 8 E C 0.419 177.042 176.600 0.039 0.000 1.005 8 E CA 0.029 56.429 56.400 0.001 0.000 0.946 8 E CB 0.163 29.878 29.700 0.025 0.000 0.928 8 E HN 0.513 nan 8.360 nan 0.000 0.494 9 N N 2.504 121.201 118.700 -0.005 0.000 2.327 9 N HA 0.048 4.788 4.740 -0.000 0.000 0.231 9 N C -0.074 175.437 175.510 0.002 0.000 1.130 9 N CA 0.048 53.103 53.050 0.009 0.000 0.845 9 N CB 0.777 39.242 38.487 -0.037 0.000 1.073 9 N HN 0.373 nan 8.380 nan 0.000 0.496 10 G N 0.666 109.463 108.800 -0.006 0.000 3.727 10 G HA2 0.484 4.444 3.960 -0.000 0.000 0.301 10 G HA3 0.484 4.444 3.960 -0.000 0.000 0.301 10 G C -0.302 174.556 174.900 -0.068 0.000 1.128 10 G CA -0.144 44.935 45.100 -0.034 0.000 1.545 10 G HN 0.115 nan 8.290 nan 0.000 0.555 11 L N 0.952 122.121 121.223 -0.091 0.000 2.371 11 L HA 0.755 5.095 4.340 -0.000 0.000 0.262 11 L C 0.098 176.825 176.870 -0.237 0.000 1.006 11 L CA -0.872 53.857 54.840 -0.184 0.000 0.818 11 L CB 3.027 44.895 42.059 -0.317 0.000 1.354 11 L HN 0.402 nan 8.230 nan 0.000 0.415 12 T N -2.485 111.919 114.554 -0.251 0.000 2.906 12 T HA 0.576 4.926 4.350 -0.000 0.000 0.295 12 T C -0.975 173.608 174.700 -0.195 0.000 1.061 12 T CA -0.696 61.263 62.100 -0.235 0.000 1.000 12 T CB 1.327 70.129 68.868 -0.110 0.000 1.103 12 T HN 0.154 nan 8.240 nan 0.000 0.486 13 Y N 0.798 121.076 120.300 -0.035 0.000 2.299 13 Y HA 0.552 5.102 4.550 -0.000 0.000 0.326 13 Y C 1.060 176.989 175.900 0.048 0.000 1.164 13 Y CA -1.172 56.943 58.100 0.024 0.000 1.234 13 Y CB 0.912 39.370 38.460 -0.004 0.000 1.219 13 Y HN 0.642 nan 8.280 nan 0.000 0.497 14 R N 4.440 125.097 120.500 0.262 0.000 2.265 14 R HA 0.562 4.902 4.340 -0.000 0.000 0.319 14 R C -0.386 176.106 176.300 0.321 0.000 1.006 14 R CA -0.286 55.941 56.100 0.211 0.000 0.880 14 R CB 0.263 30.648 30.300 0.143 0.000 1.077 14 R HN 0.840 nan 8.270 nan 0.000 0.454 15 I N 0.610 121.360 120.570 0.300 0.000 4.216 15 I HA 0.675 4.845 4.170 -0.000 0.000 0.234 15 I C 0.724 177.012 176.117 0.286 0.000 1.279 15 I CA -1.421 60.085 61.300 0.344 0.000 1.321 15 I CB 0.064 38.215 38.000 0.252 0.000 1.449 15 I HN 0.549 nan 8.210 nan 0.000 0.506 16 G N 0.803 109.703 108.800 0.167 0.000 2.484 16 G HA2 0.053 4.013 3.960 -0.000 0.000 0.235 16 G HA3 0.053 4.013 3.960 -0.000 0.000 0.235 16 G C 0.214 175.160 174.900 0.077 0.000 1.282 16 G CA 0.037 45.180 45.100 0.071 0.000 0.857 16 G HN 0.850 nan 8.290 nan 0.000 0.571 17 N N -0.160 118.564 118.700 0.039 0.000 2.721 17 N HA -0.250 4.490 4.740 -0.000 0.000 0.249 17 N C 1.497 177.006 175.510 -0.002 0.000 1.072 17 N CA 1.807 54.889 53.050 0.052 0.000 0.710 17 N CB -1.074 37.512 38.487 0.166 0.000 0.993 17 N HN 1.873 nan 8.380 nan 0.000 0.547 18 G N -1.790 107.014 108.800 0.007 0.000 2.168 18 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.263 18 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.263 18 G C 0.302 175.151 174.900 -0.085 0.000 0.977 18 G CA 1.054 46.153 45.100 -0.001 0.000 0.659 18 G HN 1.030 nan 8.290 nan 0.000 0.533 19 A N -0.424 122.279 122.820 -0.195 0.000 2.322 19 A HA 0.819 5.138 4.320 -0.000 0.000 0.269 19 A C 0.580 178.096 177.584 -0.113 0.000 1.094 19 A CA 0.767 52.598 52.037 -0.343 0.000 0.807 19 A CB 0.896 19.338 19.000 -0.930 0.000 1.047 19 A HN 0.985 nan 8.150 nan 0.000 0.487 20 S N -0.837 114.804 115.700 -0.098 0.000 2.566 20 S HA 0.670 5.140 4.470 -0.000 0.000 0.298 20 S C -0.707 173.893 174.600 -0.000 0.000 1.083 20 S CA -0.454 57.740 58.200 -0.010 0.000 0.978 20 S CB 1.664 64.852 63.200 -0.020 0.000 1.073 20 S HN 1.605 nan 8.310 nan 0.000 0.491 21 V N 2.008 121.949 119.914 0.045 0.000 2.841 21 V HA 0.702 4.822 4.120 -0.000 0.000 0.310 21 V C -3.022 173.073 176.094 0.001 0.000 1.090 21 V CA -2.506 59.817 62.300 0.038 0.000 0.930 21 V CB 1.965 33.829 31.823 0.069 0.000 1.014 21 V HN 0.628 nan 8.190 nan 0.000 0.425 22 P HA 0.344 nan 4.420 nan 0.000 0.270 22 P C -0.207 177.006 177.300 -0.145 0.000 1.223 22 P CA 0.040 63.084 63.100 -0.093 0.000 0.785 22 P CB 0.455 32.119 31.700 -0.061 0.000 0.923 23 I N -0.104 120.296 120.570 -0.284 0.000 3.156 23 I HA 0.023 4.192 4.170 -0.000 0.000 0.306 23 I C 0.789 176.848 176.117 -0.096 0.000 1.048 23 I CA 0.063 61.150 61.300 -0.355 0.000 1.207 23 I CB -0.103 37.577 38.000 -0.533 0.000 1.456 23 I HN 0.346 nan 8.210 nan 0.000 0.616 24 S N 2.476 118.169 115.700 -0.010 0.000 3.614 24 S HA -0.210 4.260 4.470 -0.000 0.000 0.360 24 S C -0.103 174.510 174.600 0.021 0.000 1.023 24 S CA 0.797 59.015 58.200 0.031 0.000 1.114 24 S CB -1.332 61.887 63.200 0.032 0.000 0.907 24 S HN 0.739 nan 8.310 nan 0.000 0.470 25 N N -0.178 118.530 118.700 0.014 0.000 2.824 25 N HA 0.179 4.919 4.740 -0.000 0.000 0.224 25 N C 0.574 176.065 175.510 -0.031 0.000 1.418 25 N CA 0.192 53.237 53.050 -0.008 0.000 0.743 25 N CB 0.384 38.863 38.487 -0.014 0.000 1.395 25 N HN 0.075 nan 8.380 nan 0.000 0.548 26 T N -0.418 114.107 114.554 -0.048 0.000 2.803 26 T HA -0.084 4.266 4.350 -0.000 0.000 0.269 26 T C 1.805 176.400 174.700 -0.175 0.000 1.052 26 T CA 1.831 63.855 62.100 -0.126 0.000 1.136 26 T CB -0.165 68.613 68.868 -0.150 0.000 0.864 26 T HN 0.551 nan 8.240 nan 0.000 0.467 27 G N 1.485 110.216 108.800 -0.115 0.000 2.480 27 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 27 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 27 G C 1.503 176.356 174.900 -0.077 0.000 1.200 27 G CA 0.586 45.627 45.100 -0.097 0.000 0.782 27 G HN 0.428 nan 8.290 nan 0.000 0.554 28 E N -0.192 119.979 120.200 -0.048 0.000 2.274 28 E HA -0.032 4.318 4.350 -0.000 0.000 0.194 28 E C 2.450 179.040 176.600 -0.016 0.000 0.996 28 E CA 0.258 56.645 56.400 -0.021 0.000 0.840 28 E CB -0.085 29.612 29.700 -0.005 0.000 0.772 28 E HN 0.329 nan 8.360 nan 0.000 0.491 29 L N 1.141 122.335 121.223 -0.047 0.000 1.976 29 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 29 L C 2.150 178.990 176.870 -0.050 0.000 1.071 29 L CA 1.538 56.344 54.840 -0.057 0.000 0.746 29 L CB -0.543 41.434 42.059 -0.137 0.000 0.890 29 L HN 0.028 nan 8.230 nan 0.000 0.432 30 I N -0.690 119.807 120.570 -0.121 0.000 2.286 30 I HA -0.322 3.848 4.170 -0.000 0.000 0.248 30 I C 2.370 178.438 176.117 -0.082 0.000 1.115 30 I CA 1.323 62.541 61.300 -0.138 0.000 1.392 30 I CB -0.323 37.529 38.000 -0.246 0.000 1.065 30 I HN 0.249 nan 8.210 nan 0.000 0.418 31 K N 0.725 121.094 120.400 -0.052 0.000 2.026 31 K HA -0.093 4.227 4.320 -0.000 0.000 0.208 31 K C 2.240 178.852 176.600 0.019 0.000 1.048 31 K CA 1.464 57.740 56.287 -0.018 0.000 0.929 31 K CB -0.645 31.851 32.500 -0.007 0.000 0.713 31 K HN 0.413 nan 8.250 nan 0.000 0.439 32 G N 1.588 110.426 108.800 0.064 0.000 2.476 32 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.218 32 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.218 32 G C 1.482 176.464 174.900 0.137 0.000 1.164 32 G CA 0.919 46.123 45.100 0.173 0.000 0.768 32 G HN 0.108 nan 8.290 nan 0.000 0.560 33 L N -0.365 120.869 121.223 0.019 0.000 2.079 33 L HA -0.087 4.253 4.340 -0.000 0.000 0.210 33 L C 3.164 179.984 176.870 -0.083 0.000 1.081 33 L CA 1.167 55.948 54.840 -0.099 0.000 0.752 33 L CB -0.328 41.567 42.059 -0.273 0.000 0.896 33 L HN 0.155 nan 8.230 nan 0.000 0.433 34 R N -0.324 120.165 120.500 -0.017 0.000 2.066 34 R HA -0.104 4.236 4.340 -0.000 0.000 0.232 34 R C 2.126 178.511 176.300 0.142 0.000 1.131 34 R CA 1.443 57.588 56.100 0.076 0.000 0.955 34 R CB -0.268 30.033 30.300 0.003 0.000 0.851 34 R HN 0.424 nan 8.270 nan 0.000 0.432 35 N N -0.427 118.251 118.700 -0.037 0.000 2.207 35 N HA -0.091 4.649 4.740 -0.000 0.000 0.182 35 N C 1.289 176.594 175.510 -0.341 0.000 1.020 35 N CA 1.329 54.225 53.050 -0.256 0.000 0.858 35 N CB -0.048 38.114 38.487 -0.542 0.000 0.991 35 N HN 0.291 nan 8.380 nan 0.000 0.427 36 Y N 0.009 120.329 120.300 0.033 0.000 2.458 36 Y HA 0.366 4.916 4.550 -0.000 0.000 0.254 36 Y C 1.448 177.231 175.900 -0.195 0.000 1.120 36 Y CA 0.122 58.212 58.100 -0.016 0.000 1.282 36 Y CB 0.390 38.852 38.460 0.003 0.000 1.109 36 Y HN 0.014 nan 8.280 nan 0.000 0.526 37 G N 1.419 109.973 108.800 -0.409 0.000 2.814 37 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.677 37 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.677 37 G C -2.948 171.828 174.900 -0.208 0.000 1.429 37 G CA -1.048 43.574 45.100 -0.796 0.000 0.868 37 G HN -0.009 nan 8.290 nan 0.000 0.553 38 P HA 0.180 nan 4.420 nan 0.000 0.274 38 P C 0.672 178.043 177.300 0.117 0.000 1.237 38 P CA -0.214 62.951 63.100 0.108 0.000 0.793 38 P CB 0.612 32.464 31.700 0.253 0.000 0.977 39 Y N 0.963 121.313 120.300 0.083 0.000 2.132 39 Y HA -0.193 4.357 4.550 -0.000 0.000 0.280 39 Y C 0.869 176.789 175.900 0.033 0.000 1.193 39 Y CA 1.859 60.005 58.100 0.076 0.000 1.157 39 Y CB 0.246 38.780 38.460 0.123 0.000 0.966 39 Y HN 0.451 nan 8.280 nan 0.000 0.511 40 E N -0.225 119.950 120.200 -0.042 0.000 2.287 40 E HA 0.373 4.723 4.350 -0.000 0.000 0.274 40 E C -1.727 174.822 176.600 -0.084 0.000 0.896 40 E CA -0.590 55.730 56.400 -0.134 0.000 0.788 40 E CB 1.491 31.145 29.700 -0.076 0.000 1.244 40 E HN -0.114 nan 8.360 nan 0.000 0.408 41 V N 6.091 125.959 119.914 -0.078 0.000 2.488 41 V HA 0.255 4.375 4.120 -0.000 0.000 0.277 41 V C -1.792 174.248 176.094 -0.091 0.000 1.046 41 V CA -1.181 61.084 62.300 -0.059 0.000 0.986 41 V CB 0.726 32.534 31.823 -0.025 0.000 0.989 41 V HN 0.642 nan 8.190 nan 0.000 0.475 42 P HA 0.110 nan 4.420 nan 0.000 0.271 42 P C -0.413 176.820 177.300 -0.112 0.000 1.218 42 P CA -0.127 62.886 63.100 -0.145 0.000 0.780 42 P CB 0.770 32.343 31.700 -0.212 0.000 0.901 43 S N 2.247 117.888 115.700 -0.099 0.000 2.439 43 S HA 0.349 4.819 4.470 -0.000 0.000 0.282 43 S C -0.053 174.484 174.600 -0.105 0.000 1.170 43 S CA -0.623 57.527 58.200 -0.085 0.000 1.054 43 S CB -0.601 62.558 63.200 -0.069 0.000 0.956 43 S HN 0.243 nan 8.310 nan 0.000 0.490 44 L N 5.273 126.437 121.223 -0.098 0.000 2.309 44 L HA 0.424 4.764 4.340 -0.000 0.000 0.282 44 L C 1.327 178.122 176.870 -0.125 0.000 1.036 44 L CA -0.550 54.225 54.840 -0.109 0.000 0.806 44 L CB 1.451 43.458 42.059 -0.087 0.000 1.220 44 L HN 0.675 nan 8.230 nan 0.000 0.429 45 K N 1.992 122.269 120.400 -0.206 0.000 2.007 45 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 45 K C 1.154 177.562 176.600 -0.320 0.000 1.047 45 K CA 1.639 57.711 56.287 -0.359 0.000 0.937 45 K CB 0.082 32.193 32.500 -0.648 0.000 0.718 45 K HN 0.481 nan 8.250 nan 0.000 0.438 46 Y N 1.262 121.551 120.300 -0.018 0.000 2.482 46 Y HA 0.173 4.723 4.550 -0.000 0.000 0.270 46 Y C -0.057 175.845 175.900 0.003 0.000 1.152 46 Y CA -0.230 57.867 58.100 -0.004 0.000 1.292 46 Y CB -0.001 38.459 38.460 -0.001 0.000 1.070 46 Y HN 0.155 nan 8.280 nan 0.000 0.528 47 N N 1.412 120.175 118.700 0.105 0.000 2.708 47 N HA -0.252 4.488 4.740 -0.000 0.000 0.251 47 N C -0.311 175.256 175.510 0.095 0.000 1.017 47 N CA 0.931 54.026 53.050 0.075 0.000 0.742 47 N CB -1.040 37.484 38.487 0.062 0.000 0.943 47 N HN 0.427 nan 8.380 nan 0.000 0.539 48 Q N 0.110 119.981 119.800 0.119 0.000 2.271 48 Q HA 0.702 5.042 4.340 -0.000 0.000 0.268 48 Q C -1.305 174.764 176.000 0.115 0.000 1.021 48 Q CA -0.416 55.456 55.803 0.115 0.000 0.802 48 Q CB 1.440 30.247 28.738 0.115 0.000 1.282 48 Q HN 0.313 nan 8.270 nan 0.000 0.431 49 I N 2.281 122.925 120.570 0.123 0.000 2.509 49 I HA 0.813 4.983 4.170 -0.000 0.000 0.293 49 I C -0.540 175.672 176.117 0.159 0.000 1.020 49 I CA -0.935 60.457 61.300 0.153 0.000 1.088 49 I CB 2.217 40.338 38.000 0.202 0.000 1.267 49 I HN 0.728 nan 8.210 nan 0.000 0.430 50 A N 5.967 128.878 122.820 0.152 0.000 2.306 50 A HA 0.756 5.076 4.320 -0.000 0.000 0.314 50 A C -1.073 176.607 177.584 0.161 0.000 1.164 50 A CA -0.409 51.764 52.037 0.226 0.000 0.822 50 A CB 0.977 20.048 19.000 0.117 0.000 1.130 50 A HN 0.588 nan 8.150 nan 0.000 0.496 51 L N 3.385 124.743 121.223 0.225 0.000 2.298 51 L HA 0.643 4.982 4.340 -0.000 0.000 0.284 51 L C -0.991 176.051 176.870 0.286 0.000 1.013 51 L CA -0.103 54.824 54.840 0.145 0.000 0.824 51 L CB 0.772 42.867 42.059 0.058 0.000 1.221 51 L HN 0.577 nan 8.230 nan 0.000 0.418 52 I N 6.764 127.472 120.570 0.229 0.000 2.411 52 I HA 0.460 4.630 4.170 -0.000 0.000 0.284 52 I C -0.812 175.542 176.117 0.395 0.000 1.012 52 I CA -0.517 60.964 61.300 0.303 0.000 1.119 52 I CB 0.878 38.957 38.000 0.132 0.000 1.261 52 I HN 0.704 nan 8.210 nan 0.000 0.448 53 H N 3.875 123.016 119.070 0.119 0.000 2.981 53 H HA 0.339 4.895 4.556 -0.000 0.000 0.327 53 H C -1.719 173.195 175.328 -0.690 0.000 1.342 53 H CA -1.093 54.913 56.048 -0.071 0.000 1.123 53 H CB 1.465 31.179 29.762 -0.079 0.000 1.851 53 H HN 0.408 nan 8.280 nan 0.000 0.531 54 N N 0.769 118.866 118.700 -1.006 0.000 2.908 54 N HA 0.137 4.877 4.740 -0.000 0.000 0.316 54 N C -1.062 174.121 175.510 -0.545 0.000 1.619 54 N CA -0.144 52.321 53.050 -0.974 0.000 1.045 54 N CB -0.255 37.646 38.487 -0.976 0.000 1.357 54 N HN 0.446 nan 8.380 nan 0.000 0.501 55 N N 1.709 120.160 118.700 -0.416 0.000 2.696 55 N HA 0.145 4.885 4.740 -0.000 0.000 0.308 55 N C -0.197 175.232 175.510 -0.134 0.000 1.915 55 N CA -0.030 52.902 53.050 -0.198 0.000 0.906 55 N CB 0.366 38.691 38.487 -0.270 0.000 1.284 55 N HN 0.305 nan 8.380 nan 0.000 0.488 56 Q N -0.474 119.152 119.800 -0.290 0.000 1.897 56 Q HA -0.297 4.043 4.340 -0.000 0.000 0.299 56 Q C -0.248 175.476 176.000 -0.461 0.000 2.223 56 Q CA 1.768 57.417 55.803 -0.257 0.000 0.824 56 Q CB -1.032 27.670 28.738 -0.059 0.000 1.731 56 Q HN 0.485 nan 8.270 nan 0.000 0.634 57 F N 0.251 120.203 119.950 0.003 0.000 2.965 57 F HA 0.149 4.676 4.527 -0.000 0.000 0.321 57 F C 0.159 175.975 175.800 0.026 0.000 1.274 57 F CA 0.306 58.317 58.000 0.018 0.000 0.929 57 F CB 0.783 39.781 39.000 -0.003 0.000 1.528 57 F HN 0.205 nan 8.300 nan 0.000 0.494 58 S N 1.118 116.905 115.700 0.146 0.000 2.810 58 S HA -0.110 4.360 4.470 -0.000 0.000 0.329 58 S C 1.459 176.136 174.600 0.128 0.000 1.231 58 S CA 0.658 58.937 58.200 0.132 0.000 1.042 58 S CB 0.696 63.978 63.200 0.136 0.000 0.756 58 S HN 0.516 nan 8.310 nan 0.000 0.504 59 S N 4.785 120.547 115.700 0.104 0.000 2.555 59 S HA 0.013 4.482 4.470 -0.000 0.000 0.230 59 S C 1.578 176.209 174.600 0.050 0.000 0.978 59 S CA 0.428 58.670 58.200 0.071 0.000 0.934 59 S CB -0.359 62.868 63.200 0.046 0.000 0.766 59 S HN 0.745 nan 8.310 nan 0.000 0.533 60 L N 0.000 121.266 121.223 0.071 0.000 2.049 60 L HA 0.120 4.460 4.340 -0.000 0.000 0.203 60 L C 2.253 179.138 176.870 0.025 0.000 1.074 60 L CA 0.785 55.642 54.840 0.029 0.000 0.749 60 L CB -0.367 41.691 42.059 -0.001 0.000 0.907 60 L HN 0.266 nan 8.230 nan 0.000 0.439 61 I N 0.414 121.020 120.570 0.061 0.000 2.381 61 I HA -0.366 3.804 4.170 -0.000 0.000 0.255 61 I C 2.260 178.352 176.117 -0.041 0.000 1.140 61 I CA 1.443 62.709 61.300 -0.057 0.000 1.404 61 I CB -0.606 37.255 38.000 -0.233 0.000 1.075 61 I HN 0.325 nan 8.210 nan 0.000 0.433 62 N N -0.393 118.311 118.700 0.006 0.000 2.207 62 N HA -0.145 4.595 4.740 -0.000 0.000 0.182 62 N C 1.766 177.284 175.510 0.014 0.000 1.020 62 N CA 0.962 54.024 53.050 0.020 0.000 0.858 62 N CB 0.110 38.624 38.487 0.045 0.000 0.991 62 N HN 0.479 nan 8.380 nan 0.000 0.427 63 Q N 0.683 120.486 119.800 0.005 0.000 2.123 63 Q HA -0.081 4.259 4.340 -0.000 0.000 0.199 63 Q C 2.095 178.099 176.000 0.007 0.000 0.966 63 Q CA 0.684 56.488 55.803 0.002 0.000 0.845 63 Q CB -0.065 28.664 28.738 -0.015 0.000 0.907 63 Q HN 0.240 nan 8.270 nan 0.000 0.439 64 L N 1.366 122.587 121.223 -0.003 0.000 1.970 64 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 64 L C 2.150 179.038 176.870 0.029 0.000 1.071 64 L CA 1.998 56.844 54.840 0.011 0.000 0.751 64 L CB -0.426 41.624 42.059 -0.015 0.000 0.889 64 L HN 0.011 nan 8.230 nan 0.000 0.432 65 K N -0.752 119.654 120.400 0.010 0.000 2.044 65 K HA -0.211 4.109 4.320 -0.000 0.000 0.210 65 K C 2.156 178.781 176.600 0.041 0.000 1.049 65 K CA 2.008 58.306 56.287 0.018 0.000 0.927 65 K CB -0.251 32.253 32.500 0.006 0.000 0.713 65 K HN 0.690 nan 8.250 nan 0.000 0.443 66 S N -0.412 115.310 115.700 0.037 0.000 2.446 66 S HA -0.108 4.362 4.470 -0.000 0.000 0.225 66 S C 1.966 176.600 174.600 0.056 0.000 1.016 66 S CA 0.559 58.785 58.200 0.043 0.000 0.943 66 S CB 0.081 63.301 63.200 0.033 0.000 0.786 66 S HN 0.358 nan 8.310 nan 0.000 0.508 67 Q N 0.768 120.604 119.800 0.060 0.000 2.083 67 Q HA 0.076 4.415 4.340 -0.000 0.000 0.198 67 Q C 2.036 178.104 176.000 0.113 0.000 0.969 67 Q CA 1.334 57.184 55.803 0.080 0.000 0.838 67 Q CB -0.268 28.515 28.738 0.076 0.000 0.900 67 Q HN 0.640 nan 8.270 nan 0.000 0.436 68 I N -0.065 120.573 120.570 0.114 0.000 2.091 68 I HA -0.343 3.826 4.170 -0.000 0.000 0.239 68 I C 2.584 178.785 176.117 0.141 0.000 1.061 68 I CA 1.364 62.747 61.300 0.139 0.000 1.317 68 I CB -0.428 37.639 38.000 0.113 0.000 1.031 68 I HN 0.236 nan 8.210 nan 0.000 0.401 69 S N 0.401 116.166 115.700 0.108 0.000 2.359 69 S HA -0.236 4.233 4.470 -0.000 0.000 0.223 69 S C 2.196 176.857 174.600 0.102 0.000 1.039 69 S CA 2.323 60.582 58.200 0.098 0.000 1.042 69 S CB -0.342 62.902 63.200 0.074 0.000 0.915 69 S HN 0.619 nan 8.310 nan 0.000 0.439 70 S N 0.531 116.288 115.700 0.095 0.000 2.414 70 S HA 0.085 4.555 4.470 -0.000 0.000 0.227 70 S C 1.766 176.433 174.600 0.112 0.000 1.022 70 S CA 0.595 58.848 58.200 0.088 0.000 0.958 70 S CB -0.326 62.914 63.200 0.066 0.000 0.797 70 S HN 0.526 nan 8.310 nan 0.000 0.493 71 K N 0.976 121.466 120.400 0.150 0.000 2.044 71 K HA 0.223 4.543 4.320 -0.000 0.000 0.204 71 K C 2.046 178.825 176.600 0.299 0.000 1.049 71 K CA 1.034 57.442 56.287 0.201 0.000 0.945 71 K CB -0.410 32.238 32.500 0.247 0.000 0.724 71 K HN 0.257 nan 8.250 nan 0.000 0.440 72 I N 1.797 122.556 120.570 0.314 0.000 2.145 72 I HA -0.373 3.797 4.170 -0.000 0.000 0.244 72 I C 2.082 178.341 176.117 0.236 0.000 1.075 72 I CA 1.758 63.254 61.300 0.326 0.000 1.332 72 I CB -0.069 38.041 38.000 0.183 0.000 1.033 72 I HN 0.200 nan 8.210 nan 0.000 0.410 73 D N 0.193 120.680 120.400 0.145 0.000 2.084 73 D HA -0.217 4.423 4.640 -0.000 0.000 0.196 73 D C 2.128 178.471 176.300 0.072 0.000 0.985 73 D CA 1.758 55.810 54.000 0.086 0.000 0.826 73 D CB -0.012 40.855 40.800 0.110 0.000 0.978 73 D HN 0.425 nan 8.370 nan 0.000 0.456 74 E N -0.937 119.312 120.200 0.081 0.000 2.122 74 E HA -0.014 4.336 4.350 -0.000 0.000 0.190 74 E C 2.193 178.832 176.600 0.065 0.000 0.977 74 E CA 0.314 56.735 56.400 0.034 0.000 0.820 74 E CB 0.515 30.230 29.700 0.026 0.000 0.770 74 E HN 0.138 nan 8.360 nan 0.000 0.462 75 V N -0.565 119.362 119.914 0.021 0.000 2.426 75 V HA -0.122 3.998 4.120 -0.000 0.000 0.242 75 V C 1.231 177.145 176.094 -0.301 0.000 1.036 75 V CA 1.208 63.375 62.300 -0.222 0.000 1.044 75 V CB -0.289 31.251 31.823 -0.471 0.000 0.688 75 V HN 0.368 nan 8.190 nan 0.000 0.462 76 W N -1.273 120.136 121.300 0.181 0.000 3.211 76 W HA 0.328 4.988 4.660 -0.000 0.000 0.292 76 W C 1.004 177.579 176.519 0.093 0.000 1.268 76 W CA 0.026 57.416 57.345 0.076 0.000 1.702 76 W CB -0.298 29.160 29.460 -0.003 0.000 1.092 76 W HN 0.371 nan 8.180 nan 0.000 0.643 77 H N -0.515 118.553 119.070 -0.004 0.000 2.820 77 H HA -0.182 4.373 4.556 -0.000 0.000 0.295 77 H C -0.084 174.941 175.328 -0.505 0.000 1.187 77 H CA 0.470 56.365 56.048 -0.254 0.000 1.144 77 H CB -2.183 27.527 29.762 -0.087 0.000 1.354 77 H HN 0.147 nan 8.280 nan 0.000 0.395 78 I N 2.706 123.157 120.570 -0.199 0.000 2.291 78 I HA 0.149 4.319 4.170 -0.000 0.000 0.292 78 I C 0.948 176.920 176.117 -0.242 0.000 1.064 78 I CA -0.208 60.967 61.300 -0.207 0.000 1.269 78 I CB 0.532 38.493 38.000 -0.065 0.000 1.418 78 I HN 0.174 nan 8.210 nan 0.000 0.485 79 H N 5.781 124.879 119.070 0.047 0.000 2.517 79 H HA 0.313 4.868 4.556 -0.000 0.000 0.346 79 H C 0.441 175.784 175.328 0.026 0.000 1.222 79 H CA -0.716 55.349 56.048 0.027 0.000 1.314 79 H CB 0.761 30.529 29.762 0.009 0.000 1.609 79 H HN 0.506 nan 8.280 nan 0.000 0.571 80 N N 0.061 118.860 118.700 0.165 0.000 2.710 80 N HA -0.195 4.545 4.740 -0.000 0.000 0.249 80 N C -0.384 175.172 175.510 0.077 0.000 1.059 80 N CA 0.574 53.681 53.050 0.096 0.000 0.720 80 N CB -1.325 37.211 38.487 0.080 0.000 0.983 80 N HN 0.497 nan 8.380 nan 0.000 0.544 81 I N 0.695 121.311 120.570 0.076 0.000 2.395 81 I HA 0.119 4.288 4.170 -0.000 0.000 0.289 81 I C 0.317 176.475 176.117 0.068 0.000 1.023 81 I CA -0.228 61.112 61.300 0.068 0.000 1.350 81 I CB 0.856 38.895 38.000 0.064 0.000 1.409 81 I HN -0.038 nan 8.210 nan 0.000 0.507 82 N N 7.176 125.917 118.700 0.068 0.000 2.362 82 N HA 0.514 5.254 4.740 -0.000 0.000 0.298 82 N C -0.714 174.839 175.510 0.072 0.000 1.048 82 N CA -0.443 52.645 53.050 0.062 0.000 0.858 82 N CB 2.275 40.794 38.487 0.052 0.000 1.218 82 N HN 0.383 nan 8.380 nan 0.000 0.488 83 I N 1.156 121.765 120.570 0.064 0.000 2.312 83 I HA 0.196 4.366 4.170 -0.000 0.000 0.290 83 I C 0.379 176.524 176.117 0.046 0.000 1.008 83 I CA -0.568 60.775 61.300 0.072 0.000 1.226 83 I CB 0.801 38.842 38.000 0.068 0.000 1.371 83 I HN 0.411 nan 8.210 nan 0.000 0.468 84 S N 4.514 120.252 115.700 0.064 0.000 2.554 84 S HA 0.517 4.987 4.470 -0.000 0.000 0.278 84 S C -0.425 174.138 174.600 -0.061 0.000 1.242 84 S CA -0.925 57.253 58.200 -0.037 0.000 1.051 84 S CB 1.447 64.626 63.200 -0.036 0.000 0.986 84 S HN 0.543 nan 8.310 nan 0.000 0.502 85 E N 0.909 120.962 120.200 -0.246 0.000 2.191 85 E HA 0.555 4.905 4.350 -0.000 0.000 0.274 85 E C -1.478 174.816 176.600 -0.510 0.000 0.948 85 E CA -0.493 55.818 56.400 -0.148 0.000 0.802 85 E CB 1.147 30.843 29.700 -0.008 0.000 1.137 85 E HN 0.598 nan 8.360 nan 0.000 0.397 86 F N 1.842 121.797 119.950 0.008 0.000 2.547 86 F HA 0.447 4.974 4.527 -0.000 0.000 0.316 86 F C -0.566 175.152 175.800 -0.138 0.000 1.121 86 F CA -0.857 57.112 58.000 -0.051 0.000 0.911 86 F CB 0.953 39.944 39.000 -0.015 0.000 1.179 86 F HN 0.216 nan 8.300 nan 0.000 0.443 87 I N 3.697 124.217 120.570 -0.083 0.000 2.441 87 I HA 0.420 4.590 4.170 -0.000 0.000 0.295 87 I C -0.884 175.136 176.117 -0.162 0.000 0.994 87 I CA -1.048 60.049 61.300 -0.339 0.000 1.144 87 I CB 1.267 38.992 38.000 -0.458 0.000 1.314 87 I HN 0.454 nan 8.210 nan 0.000 0.445 88 Y N 2.293 122.502 120.300 -0.152 0.000 2.468 88 Y HA 0.592 5.142 4.550 -0.000 0.000 0.342 88 Y C 0.503 176.344 175.900 -0.099 0.000 1.021 88 Y CA -1.199 56.840 58.100 -0.101 0.000 1.079 88 Y CB 0.492 38.901 38.460 -0.085 0.000 1.226 88 Y HN 0.626 nan 8.280 nan 0.000 0.460 89 D N 1.184 121.639 120.400 0.092 0.000 2.098 89 D HA -0.144 4.496 4.640 -0.000 0.000 0.207 89 D C 0.227 176.578 176.300 0.084 0.000 0.979 89 D CA 1.314 55.334 54.000 0.033 0.000 0.878 89 D CB -0.504 40.318 40.800 0.037 0.000 1.028 89 D HN 0.454 nan 8.370 nan 0.000 0.452 90 S N 1.234 117.016 115.700 0.137 0.000 2.562 90 S HA 0.185 4.655 4.470 -0.000 0.000 0.275 90 S C -2.259 172.453 174.600 0.187 0.000 1.281 90 S CA -1.492 56.780 58.200 0.120 0.000 1.045 90 S CB 1.510 64.778 63.200 0.112 0.000 0.962 90 S HN -0.095 nan 8.310 nan 0.000 0.503 91 P HA 0.107 nan 4.420 nan 0.000 0.261 91 P C -0.492 176.776 177.300 -0.052 0.000 1.650 91 P CA 0.116 63.261 63.100 0.076 0.000 0.846 91 P CB -0.474 31.270 31.700 0.074 0.000 1.758 92 H N -0.814 118.259 119.070 0.005 0.000 2.525 92 H HA 0.142 4.697 4.556 -0.000 0.000 0.340 92 H C 1.023 176.349 175.328 -0.004 0.000 1.168 92 H CA -0.959 55.106 56.048 0.029 0.000 1.247 92 H CB 0.959 30.749 29.762 0.048 0.000 1.568 92 H HN -0.051 nan 8.280 nan 0.000 0.536 93 F N 2.329 122.338 119.950 0.099 0.000 2.041 93 F HA -0.368 4.159 4.527 -0.000 0.000 0.296 93 F C 1.770 177.523 175.800 -0.078 0.000 1.147 93 F CA 2.397 60.384 58.000 -0.022 0.000 1.214 93 F CB -0.161 38.831 39.000 -0.013 0.000 0.947 93 F HN 0.595 nan 8.300 nan 0.000 0.511 94 D N -0.469 119.902 120.400 -0.049 0.000 2.172 94 D HA -0.227 4.413 4.640 -0.000 0.000 0.196 94 D C 2.442 178.595 176.300 -0.244 0.000 0.999 94 D CA 1.642 55.520 54.000 -0.203 0.000 0.856 94 D CB -1.094 39.705 40.800 -0.001 0.000 0.934 94 D HN 0.387 nan 8.370 nan 0.000 0.453 95 S N -0.269 115.352 115.700 -0.133 0.000 2.383 95 S HA -0.074 4.396 4.470 -0.000 0.000 0.227 95 S C 2.077 176.560 174.600 -0.195 0.000 1.026 95 S CA 0.460 58.603 58.200 -0.094 0.000 0.981 95 S CB -0.171 63.041 63.200 0.021 0.000 0.818 95 S HN 0.196 nan 8.310 nan 0.000 0.472 96 I N 1.142 121.477 120.570 -0.392 0.000 2.277 96 I HA -0.081 4.089 4.170 -0.000 0.000 0.243 96 I C 2.509 178.363 176.117 -0.439 0.000 1.094 96 I CA 1.148 62.126 61.300 -0.537 0.000 1.393 96 I CB -0.392 37.192 38.000 -0.694 0.000 1.078 96 I HN 0.284 nan 8.210 nan 0.000 0.417 97 K N 1.377 121.404 120.400 -0.621 0.000 2.059 97 K HA -0.294 4.026 4.320 -0.000 0.000 0.212 97 K C 2.329 178.682 176.600 -0.412 0.000 1.050 97 K CA 2.413 58.291 56.287 -0.681 0.000 0.927 97 K CB -0.232 31.617 32.500 -1.084 0.000 0.714 97 K HN 0.379 nan 8.250 nan 0.000 0.447 98 S N 0.207 115.719 115.700 -0.314 0.000 2.383 98 S HA -0.181 4.289 4.470 -0.000 0.000 0.229 98 S C 1.886 176.394 174.600 -0.152 0.000 1.030 98 S CA 1.101 59.187 58.200 -0.189 0.000 1.002 98 S CB -0.308 62.818 63.200 -0.123 0.000 0.829 98 S HN 0.385 nan 8.310 nan 0.000 0.467 99 Q N 0.654 120.370 119.800 -0.140 0.000 2.297 99 Q HA 0.095 4.435 4.340 -0.000 0.000 0.204 99 Q C 2.440 178.264 176.000 -0.294 0.000 0.962 99 Q CA 0.868 56.599 55.803 -0.119 0.000 0.879 99 Q CB -0.751 28.012 28.738 0.041 0.000 0.947 99 Q HN 0.560 nan 8.270 nan 0.000 0.462 100 V N 1.990 121.744 119.914 -0.266 0.000 2.244 100 V HA -0.240 3.880 4.120 -0.000 0.000 0.244 100 V C 1.838 177.792 176.094 -0.233 0.000 1.042 100 V CA 2.058 64.205 62.300 -0.254 0.000 1.006 100 V CB -0.507 31.213 31.823 -0.172 0.000 0.641 100 V HN 0.303 nan 8.190 nan 0.000 0.446 101 D N 0.193 120.497 120.400 -0.161 0.000 2.133 101 D HA -0.185 4.454 4.640 -0.000 0.000 0.195 101 D C 1.949 178.160 176.300 -0.149 0.000 0.997 101 D CA 1.382 55.317 54.000 -0.109 0.000 0.840 101 D CB -0.397 40.360 40.800 -0.072 0.000 0.947 101 D HN 0.418 nan 8.370 nan 0.000 0.452 102 N N 1.273 119.863 118.700 -0.183 0.000 2.025 102 N HA -0.142 4.598 4.740 -0.000 0.000 0.194 102 N C 1.987 177.340 175.510 -0.262 0.000 1.044 102 N CA 1.421 54.384 53.050 -0.145 0.000 0.851 102 N CB -0.623 37.840 38.487 -0.041 0.000 1.036 102 N HN 0.133 nan 8.380 nan 0.000 0.422 103 A N 1.536 123.931 122.820 -0.708 0.000 1.884 103 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 103 A C 2.424 179.810 177.584 -0.330 0.000 1.197 103 A CA 1.465 52.996 52.037 -0.842 0.000 0.637 103 A CB -0.966 17.374 19.000 -1.100 0.000 0.827 103 A HN 0.268 nan 8.150 nan 0.000 0.450 104 I N -0.160 120.257 120.570 -0.256 0.000 2.142 104 I HA -0.252 3.918 4.170 -0.000 0.000 0.240 104 I C 1.603 177.636 176.117 -0.140 0.000 1.078 104 I CA 1.825 63.028 61.300 -0.161 0.000 1.343 104 I CB -0.464 37.465 38.000 -0.119 0.000 1.046 104 I HN 0.265 nan 8.210 nan 0.000 0.405 105 D N -0.138 120.193 120.400 -0.114 0.000 2.378 105 D HA -0.124 4.516 4.640 -0.000 0.000 0.222 105 D C 2.062 178.302 176.300 -0.101 0.000 0.980 105 D CA 1.325 55.271 54.000 -0.090 0.000 0.907 105 D CB -0.400 40.367 40.800 -0.056 0.000 0.899 105 D HN 0.426 nan 8.370 nan 0.000 0.527 106 T N -2.578 111.915 114.554 -0.100 0.000 3.085 106 T HA 0.229 4.579 4.350 -0.000 0.000 0.263 106 T C 1.284 175.838 174.700 -0.243 0.000 1.127 106 T CA 0.363 62.408 62.100 -0.091 0.000 1.103 106 T CB -0.111 68.781 68.868 0.041 0.000 0.921 106 T HN 0.219 nan 8.240 nan 0.000 0.510 107 G N 0.767 109.349 108.800 -0.363 0.000 2.858 107 G HA2 0.093 4.053 3.960 -0.000 0.000 0.266 107 G HA3 0.093 4.053 3.960 -0.000 0.000 0.266 107 G C -0.473 174.045 174.900 -0.637 0.000 1.023 107 G CA -0.473 44.108 45.100 -0.865 0.000 1.172 107 G HN 1.452 nan 8.290 nan 0.000 0.523 108 V N -0.943 118.843 119.914 -0.214 0.000 2.735 108 V HA 0.729 4.849 4.120 -0.000 0.000 0.310 108 V C 0.665 176.861 176.094 0.170 0.000 1.061 108 V CA -0.606 61.711 62.300 0.027 0.000 0.913 108 V CB 2.173 33.995 31.823 -0.002 0.000 1.005 108 V HN 0.269 nan 8.190 nan 0.000 0.428 109 D N 2.722 123.230 120.400 0.180 0.000 2.317 109 D HA 0.249 4.889 4.640 -0.000 0.000 0.211 109 D C 0.818 177.127 176.300 0.015 0.000 0.966 109 D CA 1.792 55.842 54.000 0.084 0.000 0.876 109 D CB 0.825 41.639 40.800 0.022 0.000 0.927 109 D HN 0.987 nan 8.370 nan 0.000 0.519 110 G N -0.345 108.495 108.800 0.067 0.000 2.632 110 G HA2 0.557 4.517 3.960 -0.000 0.000 0.292 110 G HA3 0.557 4.517 3.960 -0.000 0.000 0.292 110 G C -1.193 173.811 174.900 0.174 0.000 1.465 110 G CA -0.639 44.552 45.100 0.151 0.000 0.824 110 G HN -0.023 nan 8.290 nan 0.000 0.509 114 V N 5.952 125.946 119.914 0.134 0.000 2.408 114 V HA 0.413 4.533 4.120 -0.000 0.000 0.267 114 V C 0.662 176.927 176.094 0.285 0.000 1.047 114 V CA -0.333 62.098 62.300 0.218 0.000 0.937 114 V CB 0.961 32.915 31.823 0.218 0.000 0.999 114 V HN 0.632 nan 8.190 nan 0.000 0.472 115 L N 7.133 128.524 121.223 0.281 0.000 2.357 115 L HA 0.356 4.696 4.340 -0.000 0.000 0.273 115 L C -1.317 175.687 176.870 0.223 0.000 1.080 115 L CA -1.627 53.364 54.840 0.251 0.000 0.803 115 L CB 1.757 43.952 42.059 0.226 0.000 1.174 115 L HN 0.393 nan 8.230 nan 0.000 0.443 116 P HA -0.061 nan 4.420 nan 0.000 0.215 116 P C -0.665 176.731 177.300 0.161 0.000 1.157 116 P CA 1.137 64.330 63.100 0.155 0.000 0.859 116 P CB 0.391 32.152 31.700 0.103 0.000 0.786 117 E N -4.017 116.264 120.200 0.134 0.000 2.460 117 E HA 0.306 4.656 4.350 -0.000 0.000 0.277 117 E C -1.127 175.556 176.600 0.138 0.000 1.010 117 E CA -1.063 55.421 56.400 0.140 0.000 0.838 117 E CB 0.144 29.919 29.700 0.125 0.000 1.448 117 E HN -0.174 nan 8.360 nan 0.000 0.462 118 Y N 1.920 122.235 120.300 0.025 0.000 2.811 118 Y HA 0.130 4.680 4.550 -0.000 0.000 0.334 118 Y C -0.166 175.740 175.900 0.011 0.000 1.247 118 Y CA 0.990 59.086 58.100 -0.005 0.000 1.526 118 Y CB 0.376 38.833 38.460 -0.006 0.000 1.284 118 Y HN 0.541 nan 8.280 nan 0.000 0.586 119 N N 3.150 121.614 118.700 -0.394 0.000 3.570 119 N HA -0.008 4.732 4.740 -0.000 0.000 0.193 119 N C -0.202 175.136 175.510 -0.286 0.000 1.465 119 N CA 0.295 53.227 53.050 -0.197 0.000 0.791 119 N CB 0.089 38.554 38.487 -0.037 0.000 1.677 119 N HN 0.672 nan 8.380 nan 0.000 0.678 120 T N 1.048 115.379 114.554 -0.372 0.000 2.746 120 T HA -0.029 4.321 4.350 -0.000 0.000 0.267 120 T C -1.189 173.408 174.700 -0.172 0.000 1.039 120 T CA 1.659 63.574 62.100 -0.307 0.000 1.142 120 T CB -0.438 68.236 68.868 -0.323 0.000 0.866 120 T HN 0.410 nan 8.240 nan 0.000 0.444 121 P HA 0.036 nan 4.420 nan 0.000 0.219 121 P C 1.620 178.951 177.300 0.051 0.000 1.150 121 P CA 0.428 63.545 63.100 0.029 0.000 0.814 121 P CB -0.129 31.669 31.700 0.164 0.000 0.787 122 L N -1.210 120.040 121.223 0.046 0.000 1.988 122 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 122 L C 2.460 179.351 176.870 0.034 0.000 1.071 122 L CA 1.742 56.633 54.840 0.086 0.000 0.744 122 L CB -1.679 40.435 42.059 0.092 0.000 0.893 122 L HN -0.126 nan 8.230 nan 0.000 0.433 123 Y N -0.427 119.747 120.300 -0.210 0.000 2.040 123 Y HA -0.390 4.160 4.550 -0.000 0.000 0.275 123 Y C 2.332 177.922 175.900 -0.517 0.000 1.171 123 Y CA 2.448 60.260 58.100 -0.480 0.000 1.123 123 Y CB -0.904 37.159 38.460 -0.662 0.000 0.963 123 Y HN 0.323 nan 8.280 nan 0.000 0.493 124 Y N 0.155 120.279 120.300 -0.293 0.000 2.421 124 Y HA -0.122 4.428 4.550 -0.000 0.000 0.292 124 Y C 2.399 178.215 175.900 -0.140 0.000 1.136 124 Y CA 1.426 59.358 58.100 -0.282 0.000 1.255 124 Y CB -0.187 38.201 38.460 -0.120 0.000 0.991 124 Y HN 0.117 nan 8.280 nan 0.000 0.552 125 K N -0.135 120.301 120.400 0.060 0.000 2.076 125 K HA -0.070 4.250 4.320 -0.000 0.000 0.204 125 K C 1.842 178.598 176.600 0.260 0.000 1.051 125 K CA 0.920 57.293 56.287 0.142 0.000 0.949 125 K CB -0.162 32.324 32.500 -0.024 0.000 0.726 125 K HN 0.275 nan 8.250 nan 0.000 0.443 126 L N 0.965 122.310 121.223 0.204 0.000 2.027 126 L HA -0.165 4.175 4.340 -0.000 0.000 0.206 126 L C 2.550 179.550 176.870 0.218 0.000 1.074 126 L CA 1.265 56.259 54.840 0.258 0.000 0.745 126 L CB -0.328 41.904 42.059 0.289 0.000 0.898 126 L HN 0.124 nan 8.230 nan 0.000 0.433 127 K N 0.103 120.421 120.400 -0.137 0.000 2.063 127 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 127 K C 2.405 178.996 176.600 -0.014 0.000 1.048 127 K CA 1.795 57.995 56.287 -0.146 0.000 0.928 127 K CB -0.057 31.981 32.500 -0.769 0.000 0.713 127 K HN 0.371 nan 8.250 nan 0.000 0.442 128 S N -0.250 115.456 115.700 0.009 0.000 2.359 128 S HA -0.239 4.231 4.470 -0.000 0.000 0.224 128 S C 2.044 176.627 174.600 -0.029 0.000 1.035 128 S CA 1.210 59.442 58.200 0.054 0.000 1.018 128 S CB -0.798 62.523 63.200 0.201 0.000 0.876 128 S HN 0.475 nan 8.310 nan 0.000 0.448 129 Y N 2.304 122.470 120.300 -0.224 0.000 2.145 129 Y HA 0.028 4.578 4.550 -0.000 0.000 0.286 129 Y C 2.146 177.888 175.900 -0.262 0.000 1.145 129 Y CA 1.530 59.349 58.100 -0.468 0.000 1.148 129 Y CB -0.504 37.687 38.460 -0.448 0.000 0.981 129 Y HN 0.229 nan 8.280 nan 0.000 0.507 130 L N -0.547 120.642 121.223 -0.057 0.000 2.046 130 L HA -0.249 4.091 4.340 -0.000 0.000 0.208 130 L C 2.417 179.182 176.870 -0.175 0.000 1.077 130 L CA 1.542 56.314 54.840 -0.113 0.000 0.747 130 L CB -0.612 41.455 42.059 0.014 0.000 0.896 130 L HN 0.251 nan 8.230 nan 0.000 0.432 131 I N 0.053 120.534 120.570 -0.147 0.000 2.335 131 I HA -0.311 3.859 4.170 -0.000 0.000 0.251 131 I C 2.045 177.970 176.117 -0.321 0.000 1.129 131 I CA 1.223 62.388 61.300 -0.226 0.000 1.402 131 I CB -0.333 37.490 38.000 -0.295 0.000 1.069 131 I HN 0.363 nan 8.210 nan 0.000 0.424 132 N N -0.307 118.198 118.700 -0.326 0.000 2.494 132 N HA -0.031 4.708 4.740 -0.000 0.000 0.182 132 N C 1.599 176.916 175.510 -0.321 0.000 1.076 132 N CA 0.807 53.666 53.050 -0.319 0.000 0.908 132 N CB 0.333 38.647 38.487 -0.288 0.000 0.967 132 N HN 0.307 nan 8.380 nan 0.000 0.449 133 S N 0.342 115.829 115.700 -0.354 0.000 2.738 133 S HA 0.255 4.725 4.470 -0.000 0.000 0.216 133 S C 0.615 175.093 174.600 -0.203 0.000 0.968 133 S CA 0.221 58.226 58.200 -0.324 0.000 0.879 133 S CB 0.596 63.519 63.200 -0.463 0.000 0.837 133 S HN 0.207 nan 8.310 nan 0.000 0.622 134 I N -1.278 119.191 120.570 -0.169 0.000 3.102 134 I HA 0.538 4.708 4.170 -0.000 0.000 0.310 134 I C -3.263 172.814 176.117 -0.067 0.000 1.246 134 I CA -2.869 58.368 61.300 -0.104 0.000 0.979 134 I CB 0.280 38.234 38.000 -0.076 0.000 1.267 134 I HN -0.180 nan 8.210 nan 0.000 0.451 135 P HA 0.203 nan 4.420 nan 0.000 0.264 135 P C -0.939 176.426 177.300 0.108 0.000 1.183 135 P CA 0.105 63.215 63.100 0.016 0.000 0.763 135 P CB 0.363 32.034 31.700 -0.049 0.000 0.807 136 S N 1.703 117.479 115.700 0.126 0.000 2.548 136 S HA 0.664 5.134 4.470 -0.000 0.000 0.286 136 S C -1.015 173.593 174.600 0.014 0.000 1.098 136 S CA -0.821 57.394 58.200 0.025 0.000 0.930 136 S CB 2.048 65.201 63.200 -0.080 0.000 1.070 136 S HN 0.293 nan 8.310 nan 0.000 0.480 137 Q N 1.384 121.011 119.800 -0.289 0.000 2.337 137 Q HA 0.598 4.938 4.340 -0.000 0.000 0.264 137 Q C -1.851 173.995 176.000 -0.257 0.000 1.007 137 Q CA -0.464 55.164 55.803 -0.292 0.000 0.727 137 Q CB 0.457 28.748 28.738 -0.745 0.000 1.256 137 Q HN 0.646 nan 8.270 nan 0.000 0.467 141 Y N 2.519 122.860 120.300 0.068 0.000 2.352 141 Y HA -0.175 4.375 4.550 -0.000 0.000 0.292 141 Y C 1.903 177.804 175.900 0.001 0.000 1.136 141 Y CA 2.464 60.575 58.100 0.018 0.000 1.227 141 Y CB 0.324 38.803 38.460 0.032 0.000 0.991 141 Y HN 0.652 nan 8.280 nan 0.000 0.545 142 D N -1.100 119.366 120.400 0.109 0.000 2.347 142 D HA -0.105 4.535 4.640 -0.000 0.000 0.213 142 D C 1.690 177.986 176.300 -0.005 0.000 0.985 142 D CA 0.776 54.801 54.000 0.043 0.000 0.879 142 D CB -0.230 40.626 40.800 0.093 0.000 0.919 142 D HN 0.343 nan 8.370 nan 0.000 0.526 143 I N 0.422 120.997 120.570 0.010 0.000 2.731 143 I HA 0.031 4.201 4.170 -0.000 0.000 0.260 143 I C 2.408 178.452 176.117 -0.121 0.000 1.138 143 I CA 0.144 61.456 61.300 0.020 0.000 1.461 143 I CB -0.537 37.547 38.000 0.139 0.000 1.128 143 I HN 0.026 nan 8.210 nan 0.000 0.438 144 L N 0.370 121.428 121.223 -0.275 0.000 2.456 144 L HA -0.090 4.250 4.340 -0.000 0.000 0.224 144 L C 2.254 178.835 176.870 -0.480 0.000 1.148 144 L CA 0.920 55.406 54.840 -0.589 0.000 0.825 144 L CB 0.026 41.756 42.059 -0.548 0.000 0.937 144 L HN 0.076 nan 8.230 nan 0.000 0.450 145 S N 0.066 115.538 115.700 -0.381 0.000 2.441 145 S HA 0.072 4.542 4.470 -0.000 0.000 0.224 145 S C 0.892 175.381 174.600 -0.186 0.000 1.043 145 S CA 0.538 58.544 58.200 -0.323 0.000 0.948 145 S CB -0.034 62.978 63.200 -0.314 0.000 0.810 145 S HN 0.629 nan 8.310 nan 0.000 0.504 146 N N 2.021 120.645 118.700 -0.126 0.000 2.671 146 N HA 0.224 4.964 4.740 -0.000 0.000 0.303 146 N C -0.727 174.762 175.510 -0.035 0.000 1.351 146 N CA -0.172 52.839 53.050 -0.066 0.000 0.991 146 N CB 0.528 38.997 38.487 -0.030 0.000 1.307 146 N HN 0.071 nan 8.380 nan 0.000 0.512 147 R N 0.671 121.128 120.500 -0.072 0.000 2.651 147 R HA 0.240 4.580 4.340 -0.000 0.000 0.278 147 R C -0.564 175.678 176.300 -0.097 0.000 1.010 147 R CA -0.559 55.534 56.100 -0.012 0.000 0.896 147 R CB 1.410 31.758 30.300 0.080 0.000 1.211 147 R HN 0.313 nan 8.270 nan 0.000 0.456 148 N N 3.916 122.532 118.700 -0.141 0.000 2.427 148 N HA -0.018 4.722 4.740 -0.000 0.000 0.269 148 N C 1.192 176.543 175.510 -0.265 0.000 1.235 148 N CA -0.088 52.753 53.050 -0.348 0.000 0.934 148 N CB 0.676 38.674 38.487 -0.815 0.000 1.121 148 N HN 0.484 nan 8.380 nan 0.000 0.480 149 L N 3.050 124.166 121.223 -0.180 0.000 2.040 149 L HA -0.371 3.969 4.340 -0.000 0.000 0.228 149 L C 2.273 179.150 176.870 0.011 0.000 1.092 149 L CA 2.047 56.843 54.840 -0.074 0.000 0.805 149 L CB -1.080 40.933 42.059 -0.077 0.000 0.905 149 L HN 0.658 nan 8.230 nan 0.000 0.443 150 T N -0.263 114.238 114.554 -0.089 0.000 2.653 150 T HA -0.264 4.086 4.350 -0.000 0.000 0.268 150 T C 1.551 176.384 174.700 0.221 0.000 1.035 150 T CA 2.123 64.235 62.100 0.020 0.000 1.154 150 T CB -0.502 68.344 68.868 -0.037 0.000 0.862 150 T HN 0.272 nan 8.240 nan 0.000 0.441 151 F N -0.745 119.292 119.950 0.145 0.000 2.134 151 F HA -0.068 4.459 4.527 -0.000 0.000 0.299 151 F C 2.375 178.313 175.800 0.230 0.000 1.097 151 F CA 0.872 58.973 58.000 0.169 0.000 1.264 151 F CB -0.491 38.595 39.000 0.144 0.000 1.001 151 F HN 0.137 nan 8.300 nan 0.000 0.479 152 Y N 0.967 121.424 120.300 0.261 0.000 2.200 152 Y HA -0.206 4.343 4.550 -0.000 0.000 0.290 152 Y C 2.258 178.270 175.900 0.186 0.000 1.137 152 Y CA 1.360 59.573 58.100 0.189 0.000 1.163 152 Y CB -0.404 38.116 38.460 0.100 0.000 0.988 152 Y HN -0.186 nan 8.280 nan 0.000 0.518 153 V N 0.200 120.333 119.914 0.365 0.000 2.302 153 V HA -0.242 3.878 4.120 -0.000 0.000 0.243 153 V C 1.982 178.261 176.094 0.309 0.000 1.036 153 V CA 1.897 64.368 62.300 0.286 0.000 1.020 153 V CB -0.725 31.255 31.823 0.260 0.000 0.657 153 V HN 0.345 nan 8.190 nan 0.000 0.453 154 D N 0.648 121.274 120.400 0.377 0.000 2.192 154 D HA -0.224 4.416 4.640 -0.000 0.000 0.189 154 D C 2.021 178.708 176.300 0.645 0.000 1.007 154 D CA 1.793 56.125 54.000 0.553 0.000 0.859 154 D CB -0.466 40.627 40.800 0.487 0.000 0.936 154 D HN 0.461 nan 8.370 nan 0.000 0.447 155 N N 0.119 119.089 118.700 0.450 0.000 2.171 155 N HA -0.086 4.653 4.740 -0.000 0.000 0.184 155 N C 2.138 177.696 175.510 0.080 0.000 1.021 155 N CA 0.284 53.498 53.050 0.274 0.000 0.854 155 N CB -0.030 38.587 38.487 0.217 0.000 0.994 155 N HN 0.162 nan 8.380 nan 0.000 0.426 156 L N 1.531 122.766 121.223 0.021 0.000 2.042 156 L HA -0.103 4.237 4.340 -0.000 0.000 0.210 156 L C 2.053 178.913 176.870 -0.016 0.000 1.076 156 L CA 1.340 56.134 54.840 -0.078 0.000 0.749 156 L CB -0.379 41.580 42.059 -0.167 0.000 0.893 156 L HN 0.070 nan 8.230 nan 0.000 0.432 157 L N -1.281 119.980 121.223 0.063 0.000 2.141 157 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 157 L C 2.490 179.124 176.870 -0.394 0.000 1.094 157 L CA 0.800 55.615 54.840 -0.043 0.000 0.763 157 L CB -0.627 41.514 42.059 0.137 0.000 0.908 157 L HN 0.158 nan 8.230 nan 0.000 0.437 158 V N 0.779 120.542 119.914 -0.251 0.000 2.250 158 V HA -0.369 3.751 4.120 -0.000 0.000 0.250 158 V C 2.579 178.332 176.094 -0.568 0.000 1.060 158 V CA 2.537 64.522 62.300 -0.525 0.000 1.030 158 V CB -0.879 30.701 31.823 -0.404 0.000 0.643 158 V HN 0.704 nan 8.190 nan 0.000 0.445 159 Q N -1.367 118.258 119.800 -0.293 0.000 2.269 159 Q HA -0.120 4.219 4.340 -0.000 0.000 0.201 159 Q C 2.180 178.080 176.000 -0.168 0.000 0.946 159 Q CA 1.308 56.986 55.803 -0.208 0.000 0.877 159 Q CB -0.433 28.259 28.738 -0.076 0.000 0.963 159 Q HN 0.508 nan 8.270 nan 0.000 0.472 160 F N 2.050 121.806 119.950 -0.324 0.000 2.146 160 F HA -0.087 4.440 4.527 -0.000 0.000 0.298 160 F C 1.999 177.568 175.800 -0.385 0.000 1.096 160 F CA 0.590 58.416 58.000 -0.289 0.000 1.275 160 F CB -0.348 38.519 39.000 -0.223 0.000 1.008 160 F HN -0.114 nan 8.300 nan 0.000 0.480 161 V N -0.320 119.211 119.914 -0.638 0.000 2.332 161 V HA -0.332 3.788 4.120 -0.000 0.000 0.248 161 V C 2.460 178.160 176.094 -0.656 0.000 1.055 161 V CA 2.225 64.045 62.300 -0.800 0.000 1.038 161 V CB -1.040 30.059 31.823 -1.207 0.000 0.651 161 V HN 0.358 nan 8.190 nan 0.000 0.450 162 S N -0.653 114.670 115.700 -0.627 0.000 2.383 162 S HA -0.183 4.287 4.470 -0.000 0.000 0.227 162 S C 1.935 176.323 174.600 -0.353 0.000 1.026 162 S CA 1.252 59.143 58.200 -0.516 0.000 0.981 162 S CB -0.265 62.681 63.200 -0.423 0.000 0.818 162 S HN 0.568 nan 8.310 nan 0.000 0.472 163 K N 0.959 121.169 120.400 -0.317 0.000 2.283 163 K HA 0.117 4.437 4.320 -0.000 0.000 0.202 163 K C 1.377 177.818 176.600 -0.265 0.000 1.048 163 K CA 0.643 56.790 56.287 -0.234 0.000 0.948 163 K CB -0.194 32.244 32.500 -0.104 0.000 0.742 163 K HN 0.283 nan 8.250 nan 0.000 0.458 164 L N -0.498 120.488 121.223 -0.395 0.000 2.599 164 L HA 0.062 4.402 4.340 -0.000 0.000 0.230 164 L C 1.015 177.718 176.870 -0.279 0.000 1.141 164 L CA 0.379 54.987 54.840 -0.387 0.000 0.877 164 L CB 0.109 41.838 42.059 -0.551 0.000 1.009 164 L HN 0.485 nan 8.230 nan 0.000 0.447 165 G N -0.736 107.912 108.800 -0.252 0.000 2.176 165 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.232 165 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.232 165 G C 0.609 175.390 174.900 -0.199 0.000 0.986 165 G CA -0.242 44.749 45.100 -0.181 0.000 0.643 165 G HN 0.498 nan 8.290 nan 0.000 0.522 166 G N -0.266 108.354 108.800 -0.300 0.000 2.636 166 G HA2 0.491 4.451 3.960 -0.000 0.000 0.246 166 G HA3 0.491 4.451 3.960 -0.000 0.000 0.246 166 G C -0.081 174.551 174.900 -0.446 0.000 1.216 166 G CA -0.130 44.770 45.100 -0.333 0.000 0.854 166 G HN 0.398 nan 8.290 nan 0.000 0.572 167 K N 2.341 122.508 120.400 -0.389 0.000 2.579 167 K HA 0.216 4.536 4.320 -0.000 0.000 0.225 167 K C -1.996 174.317 176.600 -0.477 0.000 0.992 167 K CA -1.498 54.461 56.287 -0.547 0.000 1.018 167 K CB 2.853 35.419 32.500 0.109 0.000 1.249 167 K HN 0.141 nan 8.250 nan 0.000 0.489 168 P HA -0.166 nan 4.420 nan 0.000 0.215 168 P C -0.842 176.454 177.300 -0.007 0.000 1.157 168 P CA 1.374 64.150 63.100 -0.539 0.000 0.874 168 P CB 0.075 30.878 31.700 -1.494 0.000 0.790 169 W N -1.919 119.427 121.300 0.077 0.000 3.298 169 W HA 0.558 5.218 4.660 -0.000 0.000 0.302 169 W C -1.713 174.972 176.519 0.276 0.000 1.255 169 W CA -1.280 56.153 57.345 0.146 0.000 1.196 169 W CB -0.030 29.385 29.460 -0.075 0.000 1.364 169 W HN -0.161 nan 8.180 nan 0.000 0.566 170 I N -0.390 120.381 120.570 0.334 0.000 3.206 170 I HA 0.751 4.921 4.170 -0.000 0.000 0.313 170 I C -0.754 175.542 176.117 0.298 0.000 1.103 170 I CA -1.865 59.567 61.300 0.219 0.000 0.985 170 I CB 1.818 39.714 38.000 -0.173 0.000 1.240 170 I HN 0.503 nan 8.210 nan 0.000 0.464 171 L N 2.191 123.540 121.223 0.211 0.000 2.397 171 L HA 0.259 4.599 4.340 -0.000 0.000 0.271 171 L C 0.180 177.069 176.870 0.032 0.000 1.148 171 L CA -0.274 54.647 54.840 0.134 0.000 0.825 171 L CB 0.001 42.088 42.059 0.047 0.000 1.117 171 L HN 0.547 nan 8.230 nan 0.000 0.456 172 N N 2.350 121.038 118.700 -0.020 0.000 2.415 172 N HA 0.193 4.933 4.740 -0.000 0.000 0.250 172 N C -0.731 174.723 175.510 -0.093 0.000 1.127 172 N CA -0.097 52.925 53.050 -0.046 0.000 0.945 172 N CB 1.011 39.467 38.487 -0.051 0.000 1.196 172 N HN 0.330 nan 8.380 nan 0.000 0.499 173 V N -0.230 119.655 119.914 -0.049 0.000 2.612 173 V HA 0.387 4.507 4.120 -0.000 0.000 0.301 173 V C 0.398 176.480 176.094 -0.020 0.000 1.046 173 V CA -1.150 61.125 62.300 -0.042 0.000 0.946 173 V CB 1.976 33.808 31.823 0.014 0.000 1.003 173 V HN 0.318 nan 8.190 nan 0.000 0.459 174 D N 5.408 125.800 120.400 -0.014 0.000 2.339 174 D HA 0.270 4.910 4.640 -0.000 0.000 0.256 174 D C -1.177 175.144 176.300 0.035 0.000 1.214 174 D CA -1.968 52.038 54.000 0.010 0.000 0.877 174 D CB 1.849 42.659 40.800 0.017 0.000 1.111 174 D HN 0.416 nan 8.370 nan 0.000 0.478 175 P HA -0.195 nan 4.420 nan 0.000 0.217 175 P C 0.662 177.998 177.300 0.060 0.000 1.148 175 P CA 1.310 64.438 63.100 0.047 0.000 0.834 175 P CB 0.440 32.159 31.700 0.031 0.000 0.783 176 E N -0.189 120.042 120.200 0.052 0.000 2.076 176 E HA -0.024 4.326 4.350 -0.000 0.000 0.190 176 E C 0.623 177.264 176.600 0.067 0.000 0.979 176 E CA 0.633 57.068 56.400 0.058 0.000 0.807 176 E CB -0.089 29.640 29.700 0.048 0.000 0.761 176 E HN 0.387 nan 8.360 nan 0.000 0.454 177 K N 1.042 121.481 120.400 0.065 0.000 2.172 177 K HA 0.470 4.789 4.320 -0.000 0.000 0.276 177 K C 0.305 176.945 176.600 0.067 0.000 1.013 177 K CA 0.129 56.452 56.287 0.060 0.000 0.913 177 K CB 1.642 34.175 32.500 0.054 0.000 1.055 177 K HN 0.203 nan 8.250 nan 0.000 0.461 178 G N 1.378 110.203 108.800 0.042 0.000 2.610 178 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.304 178 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.304 178 G C -0.823 174.120 174.900 0.071 0.000 1.309 178 G CA -0.932 44.200 45.100 0.053 0.000 0.906 178 G HN 0.483 nan 8.290 nan 0.000 0.521 179 S N 0.078 115.824 115.700 0.077 0.000 2.610 179 S HA 0.497 4.967 4.470 -0.000 0.000 0.273 179 S C 0.900 175.563 174.600 0.105 0.000 1.274 179 S CA -0.076 58.172 58.200 0.079 0.000 1.023 179 S CB 1.597 64.824 63.200 0.046 0.000 0.962 179 S HN 0.564 nan 8.310 nan 0.000 0.523 180 D N 1.014 121.474 120.400 0.101 0.000 2.091 180 D HA 0.047 4.687 4.640 -0.000 0.000 0.199 180 D C 0.878 177.180 176.300 0.003 0.000 0.980 180 D CA 1.135 55.230 54.000 0.158 0.000 0.831 180 D CB -0.005 40.864 40.800 0.116 0.000 0.987 180 D HN 0.648 nan 8.370 nan 0.000 0.460 181 I N -2.409 118.065 120.570 -0.160 0.000 2.828 181 I HA 0.517 4.687 4.170 -0.000 0.000 0.302 181 I C -1.187 174.842 176.117 -0.146 0.000 1.101 181 I CA -1.135 60.027 61.300 -0.230 0.000 1.031 181 I CB 2.422 40.099 38.000 -0.538 0.000 1.231 181 I HN -0.359 nan 8.210 nan 0.000 0.427 182 I N 4.952 125.450 120.570 -0.121 0.000 2.406 182 I HA 0.433 4.603 4.170 -0.000 0.000 0.290 182 I C -0.480 175.585 176.117 -0.087 0.000 0.999 182 I CA -0.225 60.971 61.300 -0.173 0.000 1.124 182 I CB 1.864 39.683 38.000 -0.302 0.000 1.289 182 I HN 0.438 nan 8.210 nan 0.000 0.441 183 I N 5.626 126.137 120.570 -0.098 0.000 2.328 183 I HA 0.375 4.545 4.170 -0.000 0.000 0.287 183 I C 0.744 176.896 176.117 0.059 0.000 1.012 183 I CA -0.410 60.891 61.300 0.001 0.000 1.195 183 I CB 1.207 39.181 38.000 -0.044 0.000 1.350 183 I HN 0.698 nan 8.210 nan 0.000 0.464 184 G N 3.962 112.874 108.800 0.187 0.000 2.358 184 G HA2 0.426 4.386 3.960 -0.000 0.000 0.273 184 G HA3 0.426 4.386 3.960 -0.000 0.000 0.273 184 G C -0.340 174.759 174.900 0.331 0.000 1.215 184 G CA 0.115 45.368 45.100 0.256 0.000 0.910 184 G HN 0.500 nan 8.290 nan 0.000 0.467 185 T N 0.255 114.949 114.554 0.235 0.000 2.841 185 T HA 0.847 5.197 4.350 -0.000 0.000 0.296 185 T C 0.321 174.786 174.700 -0.392 0.000 1.166 185 T CA 0.896 62.962 62.100 -0.058 0.000 1.007 185 T CB 1.488 70.309 68.868 -0.077 0.000 1.253 185 T HN 1.909 nan 8.240 nan 0.000 0.511 186 G N 0.646 108.951 108.800 -0.826 0.000 2.250 186 G HA2 0.540 4.499 3.960 -0.000 0.000 0.252 186 G HA3 0.540 4.499 3.960 -0.000 0.000 0.252 186 G C -1.150 173.139 174.900 -1.018 0.000 1.325 186 G CA -0.013 44.647 45.100 -0.733 0.000 1.091 186 G HN 1.611 nan 8.290 nan 0.000 0.476 187 A N -1.353 121.125 122.820 -0.570 0.000 2.604 187 A HA 1.026 5.346 4.320 -0.000 0.000 0.295 187 A C -0.270 177.180 177.584 -0.223 0.000 1.067 187 A CA 0.714 52.528 52.037 -0.371 0.000 0.683 187 A CB 1.381 20.173 19.000 -0.346 0.000 1.281 187 A HN 2.283 nan 8.150 nan 0.000 0.407 188 T N -0.453 113.855 114.554 -0.410 0.000 2.907 188 T HA 0.701 5.050 4.350 -0.000 0.000 0.292 188 T C -0.455 174.056 174.700 -0.316 0.000 1.043 188 T CA -0.900 61.008 62.100 -0.320 0.000 1.003 188 T CB 1.447 70.162 68.868 -0.255 0.000 1.084 188 T HN 0.651 nan 8.240 nan 0.000 0.483 189 R N 1.460 121.861 120.500 -0.165 0.000 2.298 189 R HA 0.406 4.746 4.340 -0.000 0.000 0.310 189 R C 0.674 176.965 176.300 -0.015 0.000 1.068 189 R CA -0.420 55.623 56.100 -0.095 0.000 0.957 189 R CB 0.788 31.040 30.300 -0.080 0.000 1.003 189 R HN 0.621 nan 8.270 nan 0.000 0.454 190 I N 1.285 121.874 120.570 0.032 0.000 2.490 190 I HA -0.116 4.054 4.170 -0.000 0.000 0.234 190 I C 0.712 176.843 176.117 0.024 0.000 1.066 190 I CA 1.160 62.506 61.300 0.076 0.000 1.405 190 I CB 0.154 38.228 38.000 0.123 0.000 1.191 190 I HN 0.586 nan 8.210 nan 0.000 0.433 191 D N -0.432 119.971 120.400 0.006 0.000 2.494 191 D HA 0.114 4.754 4.640 -0.000 0.000 0.256 191 D C 0.640 176.929 176.300 -0.019 0.000 1.197 191 D CA -0.328 53.665 54.000 -0.012 0.000 1.096 191 D CB 0.110 40.899 40.800 -0.018 0.000 1.191 191 D HN -0.064 nan 8.370 nan 0.000 0.608 192 N N -0.581 118.106 118.700 -0.021 0.000 2.388 192 N HA 0.003 4.743 4.740 -0.000 0.000 0.176 192 N C 1.194 176.689 175.510 -0.026 0.000 1.062 192 N CA 0.302 53.337 53.050 -0.025 0.000 0.895 192 N CB 0.721 39.195 38.487 -0.021 0.000 1.018 192 N HN 0.030 nan 8.380 nan 0.000 0.456 193 V N -0.091 119.811 119.914 -0.020 0.000 3.621 193 V HA 0.250 4.370 4.120 -0.000 0.000 0.285 193 V C -0.147 175.937 176.094 -0.018 0.000 1.346 193 V CA -0.034 62.255 62.300 -0.017 0.000 1.104 193 V CB -0.257 31.558 31.823 -0.012 0.000 0.913 193 V HN 0.075 nan 8.190 nan 0.000 0.432 194 N N 1.316 120.005 118.700 -0.018 0.000 2.372 194 N HA 0.678 5.417 4.740 -0.000 0.000 0.291 194 N C -1.108 174.397 175.510 -0.009 0.000 1.024 194 N CA -0.182 52.864 53.050 -0.007 0.000 0.873 194 N CB 2.609 41.100 38.487 0.008 0.000 1.206 194 N HN 0.169 nan 8.380 nan 0.000 0.486 195 L N 2.250 123.472 121.223 -0.001 0.000 2.381 195 L HA 0.592 4.932 4.340 -0.000 0.000 0.268 195 L C -1.008 175.920 176.870 0.097 0.000 0.997 195 L CA -1.117 53.710 54.840 -0.022 0.000 0.818 195 L CB 1.585 43.612 42.059 -0.053 0.000 1.310 195 L HN 0.491 nan 8.230 nan 0.000 0.416 196 F N 0.909 120.868 119.950 0.014 0.000 2.551 196 F HA 0.708 5.235 4.527 -0.000 0.000 0.316 196 F C -0.636 175.227 175.800 0.104 0.000 1.089 196 F CA -1.054 56.978 58.000 0.053 0.000 0.915 196 F CB 0.965 40.010 39.000 0.075 0.000 1.186 196 F HN 0.251 nan 8.300 nan 0.000 0.456 197 C N 3.907 123.350 119.300 0.239 0.000 2.370 197 C HA 0.790 5.250 4.460 -0.000 0.000 0.354 197 C C -0.358 174.821 174.990 0.315 0.000 1.218 197 C CA -0.569 58.517 59.018 0.113 0.000 2.154 197 C CB 0.279 28.105 27.740 0.144 0.000 2.391 197 C HN 0.791 nan 8.230 nan 0.000 0.540 198 F N 0.599 120.659 119.950 0.183 0.000 2.588 198 F HA 0.930 5.457 4.527 -0.000 0.000 0.314 198 F C -0.228 175.659 175.800 0.146 0.000 1.069 198 F CA -0.933 57.196 58.000 0.216 0.000 0.931 198 F CB 0.888 40.026 39.000 0.229 0.000 1.260 198 F HN 0.732 nan 8.300 nan 0.000 0.465 202 F N 2.051 121.940 119.950 -0.102 0.000 2.561 202 F HA 0.698 5.225 4.527 -0.000 0.000 0.321 202 F C 0.250 176.011 175.800 -0.065 0.000 1.065 202 F CA -0.800 57.164 58.000 -0.060 0.000 0.934 202 F CB 2.092 41.035 39.000 -0.096 0.000 1.215 202 F HN 0.337 nan 8.300 nan 0.000 0.471 203 K N 1.125 121.665 120.400 0.234 0.000 2.098 203 K HA 0.234 4.554 4.320 -0.000 0.000 0.261 203 K C 0.914 177.632 176.600 0.196 0.000 0.987 203 K CA -0.611 55.825 56.287 0.250 0.000 0.916 203 K CB 1.133 33.822 32.500 0.315 0.000 1.039 203 K HN 0.720 nan 8.250 nan 0.000 0.455 204 K N 1.034 121.540 120.400 0.177 0.000 2.442 204 K HA -0.118 4.202 4.320 -0.000 0.000 0.198 204 K C 0.378 177.043 176.600 0.108 0.000 1.042 204 K CA 1.684 58.045 56.287 0.124 0.000 0.958 204 K CB 0.031 32.608 32.500 0.128 0.000 0.766 204 K HN 0.572 nan 8.250 nan 0.000 0.474 205 D N 0.221 120.689 120.400 0.113 0.000 2.363 205 D HA -0.001 4.639 4.640 -0.000 0.000 0.220 205 D C 1.182 177.524 176.300 0.070 0.000 0.994 205 D CA 0.825 54.870 54.000 0.075 0.000 0.890 205 D CB 0.097 40.924 40.800 0.045 0.000 0.906 205 D HN 0.423 nan 8.370 nan 0.000 0.530 206 G N -0.451 108.399 108.800 0.082 0.000 2.159 206 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.227 206 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.227 206 G C 0.471 175.412 174.900 0.069 0.000 0.986 206 G CA 0.425 45.546 45.100 0.035 0.000 0.651 206 G HN 0.769 nan 8.290 nan 0.000 0.523 210 W N 1.505 122.806 121.300 0.003 0.000 3.296 210 W HA 0.504 5.164 4.660 -0.000 0.000 0.314 210 W C -1.872 174.661 176.519 0.022 0.000 1.238 210 W CA -0.316 57.065 57.345 0.061 0.000 1.193 210 W CB 2.158 31.702 29.460 0.141 0.000 1.383 210 W HN -0.101 nan 8.180 nan 0.000 0.545 211 N N 3.143 121.839 118.700 -0.006 0.000 2.480 211 N HA 0.227 4.967 4.740 -0.000 0.000 0.289 211 N C -1.513 174.116 175.510 0.198 0.000 1.073 211 N CA 0.044 53.161 53.050 0.112 0.000 0.885 211 N CB 1.638 40.165 38.487 0.068 0.000 1.421 211 N HN 0.210 nan 8.380 nan 0.000 0.503 212 E N 2.904 123.296 120.200 0.321 0.000 2.199 212 E HA 0.474 4.824 4.350 -0.000 0.000 0.269 212 E C -0.565 176.220 176.600 0.309 0.000 0.899 212 E CA -0.513 56.083 56.400 0.326 0.000 0.772 212 E CB 1.976 31.887 29.700 0.352 0.000 1.155 212 E HN 0.580 nan 8.360 nan 0.000 0.408 213 I N 1.557 122.295 120.570 0.280 0.000 2.465 213 I HA 0.176 4.346 4.170 -0.000 0.000 0.291 213 I C 0.624 176.889 176.117 0.246 0.000 1.014 213 I CA -0.680 60.797 61.300 0.296 0.000 1.093 213 I CB 1.873 40.008 38.000 0.225 0.000 1.267 213 I HN 0.375 nan 8.210 nan 0.000 0.431 214 S N 5.642 121.516 115.700 0.290 0.000 2.614 214 S HA 0.508 4.977 4.470 -0.000 0.000 0.265 214 S C -2.510 172.177 174.600 0.144 0.000 1.303 214 S CA -1.095 57.250 58.200 0.241 0.000 1.000 214 S CB 0.481 63.842 63.200 0.267 0.000 0.935 214 S HN 0.286 nan 8.310 nan 0.000 0.551 215 P HA 0.196 nan 4.420 nan 0.000 0.267 215 P C -0.546 176.730 177.300 -0.040 0.000 1.200 215 P CA -0.211 62.875 63.100 -0.023 0.000 0.772 215 P CB 0.036 31.689 31.700 -0.078 0.000 0.855 216 I N 2.121 122.685 120.570 -0.011 0.000 2.769 216 I HA 0.011 4.181 4.170 -0.000 0.000 0.285 216 I C 0.458 176.542 176.117 -0.054 0.000 1.173 216 I CA 0.808 62.123 61.300 0.026 0.000 1.389 216 I CB -0.300 37.713 38.000 0.022 0.000 1.404 216 I HN 0.027 nan 8.210 nan 0.000 0.544 217 V N 4.591 124.459 119.914 -0.076 0.000 3.102 217 V HA 0.337 4.456 4.120 -0.000 0.000 0.312 217 V C 0.221 176.274 176.094 -0.068 0.000 1.135 217 V CA -0.810 61.396 62.300 -0.157 0.000 1.022 217 V CB 2.430 33.982 31.823 -0.451 0.000 1.056 217 V HN 0.755 nan 8.190 nan 0.000 0.436 218 T N 0.669 115.194 114.554 -0.048 0.000 2.940 218 T HA 0.063 4.413 4.350 -0.000 0.000 0.309 218 T C 1.439 176.147 174.700 0.013 0.000 1.056 218 T CA 0.442 62.538 62.100 -0.008 0.000 1.137 218 T CB 0.843 69.718 68.868 0.010 0.000 0.976 218 T HN 0.958 nan 8.240 nan 0.000 0.547 219 S N 3.656 119.359 115.700 0.005 0.000 2.374 219 S HA -0.223 4.247 4.470 -0.000 0.000 0.227 219 S C 2.426 177.065 174.600 0.063 0.000 1.037 219 S CA 1.577 59.781 58.200 0.007 0.000 1.024 219 S CB -1.210 61.972 63.200 -0.030 0.000 0.861 219 S HN 1.036 nan 8.310 nan 0.000 0.456 220 S N 3.134 118.869 115.700 0.059 0.000 2.369 220 S HA -0.256 4.214 4.470 -0.000 0.000 0.225 220 S C 1.359 176.031 174.600 0.120 0.000 1.043 220 S CA 1.445 59.691 58.200 0.077 0.000 1.074 220 S CB -0.984 62.249 63.200 0.056 0.000 0.962 220 S HN 0.684 nan 8.310 nan 0.000 0.433 221 E N 0.592 120.874 120.200 0.137 0.000 2.352 221 E HA 0.026 4.376 4.350 -0.000 0.000 0.197 221 E C 0.840 177.601 176.600 0.269 0.000 1.224 221 E CA -0.022 56.495 56.400 0.195 0.000 1.118 221 E CB -0.335 29.523 29.700 0.264 0.000 1.198 221 E HN 0.734 nan 8.360 nan 0.000 0.454 222 Y N 1.095 121.442 120.300 0.079 0.000 2.089 222 Y HA -0.203 4.347 4.550 -0.000 0.000 0.282 222 Y C 1.596 177.528 175.900 0.052 0.000 1.139 222 Y CA 1.458 59.591 58.100 0.055 0.000 1.123 222 Y CB -0.374 38.086 38.460 0.000 0.000 0.980 222 Y HN 0.078 nan 8.280 nan 0.000 0.493 223 L N -0.121 120.940 121.223 -0.270 0.000 2.450 223 L HA -0.242 4.098 4.340 -0.000 0.000 0.225 223 L C 2.022 178.767 176.870 -0.207 0.000 1.145 223 L CA 1.603 56.219 54.840 -0.373 0.000 0.801 223 L CB -0.775 41.159 42.059 -0.209 0.000 0.924 223 L HN 0.329 nan 8.230 nan 0.000 0.447 224 T N -2.203 112.299 114.554 -0.085 0.000 2.866 224 T HA -0.080 4.270 4.350 -0.000 0.000 0.250 224 T C 1.511 176.110 174.700 -0.169 0.000 1.033 224 T CA 0.891 62.918 62.100 -0.123 0.000 1.145 224 T CB -0.214 68.593 68.868 -0.102 0.000 0.866 224 T HN 0.177 nan 8.240 nan 0.000 0.434 225 Y N 0.901 121.181 120.300 -0.032 0.000 2.519 225 Y HA 0.241 4.791 4.550 -0.000 0.000 0.287 225 Y C 1.947 177.831 175.900 -0.028 0.000 1.128 225 Y CA -0.192 57.909 58.100 0.002 0.000 1.282 225 Y CB -0.186 38.310 38.460 0.060 0.000 1.027 225 Y HN 0.097 nan 8.280 nan 0.000 0.551 226 L N 0.845 122.074 121.223 0.010 0.000 2.023 226 L HA -0.130 4.210 4.340 -0.000 0.000 0.205 226 L C 2.376 179.175 176.870 -0.118 0.000 1.073 226 L CA 1.887 56.669 54.840 -0.096 0.000 0.745 226 L CB -0.652 41.208 42.059 -0.332 0.000 0.900 226 L HN 0.062 nan 8.230 nan 0.000 0.435 227 K N -0.986 119.320 120.400 -0.157 0.000 2.063 227 K HA -0.202 4.118 4.320 -0.000 0.000 0.208 227 K C 2.308 178.829 176.600 -0.132 0.000 1.048 227 K CA 1.609 57.805 56.287 -0.151 0.000 0.928 227 K CB -0.341 32.066 32.500 -0.156 0.000 0.713 227 K HN 0.466 nan 8.250 nan 0.000 0.442 228 S N -0.111 115.516 115.700 -0.121 0.000 2.354 228 S HA -0.160 4.309 4.470 -0.000 0.000 0.219 228 S C 1.830 176.399 174.600 -0.051 0.000 1.035 228 S CA 2.259 60.398 58.200 -0.101 0.000 1.037 228 S CB -0.742 62.369 63.200 -0.148 0.000 0.956 228 S HN 0.536 nan 8.310 nan 0.000 0.428 229 T N 2.837 117.401 114.554 0.016 0.000 2.699 229 T HA -0.095 4.255 4.350 -0.000 0.000 0.268 229 T C 1.759 176.460 174.700 0.003 0.000 1.036 229 T CA 1.773 63.911 62.100 0.063 0.000 1.147 229 T CB -0.560 68.380 68.868 0.120 0.000 0.862 229 T HN 0.442 nan 8.240 nan 0.000 0.446 230 I N 0.831 121.365 120.570 -0.059 0.000 2.127 230 I HA -0.241 3.929 4.170 -0.000 0.000 0.241 230 I C 2.595 178.596 176.117 -0.193 0.000 1.075 230 I CA 1.515 62.755 61.300 -0.101 0.000 1.334 230 I CB -0.392 37.533 38.000 -0.126 0.000 1.040 230 I HN 0.233 nan 8.210 nan 0.000 0.405 231 K N 1.052 121.278 120.400 -0.290 0.000 2.059 231 K HA -0.226 4.093 4.320 -0.000 0.000 0.212 231 K C 2.066 178.186 176.600 -0.799 0.000 1.050 231 K CA 1.587 57.505 56.287 -0.616 0.000 0.927 231 K CB -0.242 31.908 32.500 -0.583 0.000 0.714 231 K HN 0.358 nan 8.250 nan 0.000 0.447 232 K N 0.653 120.849 120.400 -0.341 0.000 2.097 232 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 232 K C 2.190 178.774 176.600 -0.026 0.000 1.049 232 K CA 1.608 57.859 56.287 -0.061 0.000 0.933 232 K CB -0.336 32.234 32.500 0.116 0.000 0.717 232 K HN 0.076 nan 8.250 nan 0.000 0.442 233 V N 0.821 120.723 119.914 -0.020 0.000 2.358 233 V HA -0.160 3.960 4.120 -0.000 0.000 0.246 233 V C 2.438 178.481 176.094 -0.085 0.000 1.047 233 V CA 1.269 63.598 62.300 0.048 0.000 1.035 233 V CB -0.763 31.130 31.823 0.115 0.000 0.658 233 V HN -0.024 nan 8.190 nan 0.000 0.452 234 V N -0.903 118.936 119.914 -0.124 0.000 2.453 234 V HA -0.205 3.915 4.120 -0.000 0.000 0.247 234 V C 2.283 178.393 176.094 0.027 0.000 1.048 234 V CA 1.725 64.004 62.300 -0.035 0.000 1.049 234 V CB -0.928 30.828 31.823 -0.112 0.000 0.672 234 V HN 0.494 nan 8.190 nan 0.000 0.457 235 Y N 1.279 121.515 120.300 -0.106 0.000 2.049 235 Y HA -0.218 4.332 4.550 -0.000 0.000 0.277 235 Y C 2.709 178.403 175.900 -0.344 0.000 1.143 235 Y CA 0.979 58.980 58.100 -0.166 0.000 1.115 235 Y CB -0.823 37.566 38.460 -0.119 0.000 0.975 235 Y HN 0.342 nan 8.280 nan 0.000 0.487 236 G N -0.411 108.153 108.800 -0.393 0.000 2.448 236 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.219 236 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.219 236 G C 1.384 175.376 174.900 -1.514 0.000 1.127 236 G CA 0.829 45.186 45.100 -1.238 0.000 0.766 236 G HN 0.479 nan 8.290 nan 0.000 0.552 237 F N 1.216 120.626 119.950 -0.901 0.000 2.128 237 F HA 0.189 4.716 4.527 -0.000 0.000 0.295 237 F C 2.473 178.154 175.800 -0.199 0.000 1.100 237 F CA 1.369 59.141 58.000 -0.380 0.000 1.260 237 F CB -0.041 38.855 39.000 -0.172 0.000 1.009 237 F HN -0.111 nan 8.300 nan 0.000 0.476 238 K N 1.016 121.051 120.400 -0.609 0.000 2.026 238 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 238 K C 2.042 178.426 176.600 -0.360 0.000 1.048 238 K CA 1.615 57.566 56.287 -0.561 0.000 0.929 238 K CB -0.488 31.888 32.500 -0.207 0.000 0.713 238 K HN 0.288 nan 8.250 nan 0.000 0.439 239 K N 0.302 120.537 120.400 -0.275 0.000 2.286 239 K HA -0.098 4.222 4.320 -0.000 0.000 0.203 239 K C 2.012 178.517 176.600 -0.158 0.000 1.045 239 K CA 1.168 57.340 56.287 -0.191 0.000 0.935 239 K CB -0.051 32.344 32.500 -0.174 0.000 0.737 239 K HN -0.040 nan 8.250 nan 0.000 0.460 240 S N -0.229 115.341 115.700 -0.216 0.000 2.511 240 S HA 0.129 4.599 4.470 -0.000 0.000 0.214 240 S C -0.043 174.501 174.600 -0.093 0.000 0.997 240 S CA -0.233 57.923 58.200 -0.074 0.000 0.908 240 S CB 0.295 63.534 63.200 0.064 0.000 0.803 240 S HN 0.239 nan 8.310 nan 0.000 0.504 241 N N 1.543 120.084 118.700 -0.266 0.000 2.687 241 N HA 0.204 4.944 4.740 -0.000 0.000 0.275 241 N C -2.676 172.734 175.510 -0.167 0.000 1.789 241 N CA -0.639 52.297 53.050 -0.190 0.000 0.806 241 N CB 1.615 39.970 38.487 -0.220 0.000 1.256 241 N HN 0.269 nan 8.380 nan 0.000 0.500 242 P HA 0.052 nan 4.420 nan 0.000 0.229 242 P C -0.000 177.301 177.300 0.003 0.000 1.160 242 P CA 1.035 64.092 63.100 -0.071 0.000 0.777 242 P CB 0.427 32.093 31.700 -0.056 0.000 0.814 243 D N -1.541 118.889 120.400 0.049 0.000 2.615 243 D HA 0.075 4.715 4.640 -0.000 0.000 0.236 243 D C -0.842 175.570 176.300 0.186 0.000 1.233 243 D CA -0.158 53.892 54.000 0.083 0.000 0.829 243 D CB -0.507 40.320 40.800 0.045 0.000 1.024 243 D HN 0.104 nan 8.370 nan 0.000 0.490 244 W N 2.359 123.651 121.300 -0.013 0.000 2.347 244 W HA 0.272 4.932 4.660 -0.000 0.000 0.321 244 W C -0.287 176.289 176.519 0.095 0.000 0.971 244 W CA -1.330 56.045 57.345 0.051 0.000 1.508 244 W CB -0.033 29.479 29.460 0.086 0.000 1.299 244 W HN -0.148 nan 8.180 nan 0.000 0.399 245 D N 2.942 123.622 120.400 0.467 0.000 2.533 245 D HA 0.022 4.662 4.640 -0.000 0.000 0.236 245 D C -0.576 175.852 176.300 0.212 0.000 1.137 245 D CA 0.765 54.928 54.000 0.271 0.000 0.867 245 D CB 1.319 42.253 40.800 0.224 0.000 1.170 245 D HN 0.057 nan 8.370 nan 0.000 0.474 246 V N 5.115 125.067 119.914 0.064 0.000 2.326 246 V HA 0.155 4.275 4.120 -0.000 0.000 0.281 246 V C 0.932 177.057 176.094 0.053 0.000 1.015 246 V CA -0.394 61.896 62.300 -0.017 0.000 0.823 246 V CB 1.418 33.176 31.823 -0.109 0.000 1.009 246 V HN 0.551 nan 8.190 nan 0.000 0.436 247 E N 2.633 122.888 120.200 0.092 0.000 2.290 247 E HA 0.187 4.537 4.350 -0.000 0.000 0.197 247 E C 0.052 176.724 176.600 0.120 0.000 0.948 247 E CA 0.305 56.769 56.400 0.107 0.000 0.895 247 E CB 0.577 30.346 29.700 0.114 0.000 0.865 247 E HN 0.546 nan 8.360 nan 0.000 0.486 248 K N 1.459 121.926 120.400 0.113 0.000 2.483 248 K HA 0.364 4.683 4.320 -0.000 0.000 0.256 248 K C -1.285 175.379 176.600 0.107 0.000 0.961 248 K CA -0.593 55.777 56.287 0.138 0.000 0.873 248 K CB 2.247 34.820 32.500 0.121 0.000 1.107 248 K HN -0.104 nan 8.250 nan 0.000 0.432 249 L N 1.628 122.940 121.223 0.148 0.000 2.329 249 L HA 0.511 4.851 4.340 -0.000 0.000 0.279 249 L C -0.943 176.017 176.870 0.150 0.000 1.014 249 L CA 0.215 55.108 54.840 0.087 0.000 0.814 249 L CB 2.161 44.257 42.059 0.061 0.000 1.257 249 L HN 0.520 nan 8.230 nan 0.000 0.424 250 T N 5.179 119.776 114.554 0.072 0.000 2.861 250 T HA 0.628 4.978 4.350 -0.000 0.000 0.287 250 T C -0.962 173.763 174.700 0.041 0.000 1.003 250 T CA -0.355 61.807 62.100 0.104 0.000 0.977 250 T CB 1.409 70.338 68.868 0.103 0.000 0.996 250 T HN 0.347 nan 8.240 nan 0.000 0.448 251 L N 2.865 124.151 121.223 0.105 0.000 2.307 251 L HA 0.404 4.744 4.340 -0.000 0.000 0.284 251 L C -0.001 177.021 176.870 0.254 0.000 1.023 251 L CA -0.331 54.567 54.840 0.098 0.000 0.810 251 L CB 0.969 43.060 42.059 0.053 0.000 1.231 251 L HN 0.696 nan 8.230 nan 0.000 0.423 252 H N 3.185 122.269 119.070 0.022 0.000 2.673 252 H HA 0.434 4.990 4.556 -0.000 0.000 0.293 252 H C -0.968 174.380 175.328 0.033 0.000 1.065 252 H CA -0.861 55.197 56.048 0.016 0.000 1.236 252 H CB 1.225 30.971 29.762 -0.027 0.000 1.389 252 H HN 0.256 nan 8.280 nan 0.000 0.481 253 V N 3.619 123.602 119.914 0.116 0.000 2.407 253 V HA 0.320 4.440 4.120 -0.000 0.000 0.278 253 V C 0.286 176.353 176.094 -0.044 0.000 1.037 253 V CA -0.297 62.007 62.300 0.006 0.000 0.900 253 V CB 1.163 32.935 31.823 -0.085 0.000 0.983 253 V HN 0.881 nan 8.190 nan 0.000 0.459 254 S N 2.917 118.624 115.700 0.011 0.000 2.757 254 S HA 0.961 5.431 4.470 -0.000 0.000 0.285 254 S C -0.227 174.420 174.600 0.077 0.000 1.196 254 S CA -0.062 58.147 58.200 0.016 0.000 0.856 254 S CB 1.490 64.724 63.200 0.056 0.000 1.212 254 S HN 2.376 nan 8.310 nan 0.000 0.516 255 G N 0.598 109.427 108.800 0.047 0.000 2.699 255 G HA2 0.026 3.986 3.960 -0.000 0.000 0.686 255 G HA3 0.026 3.986 3.960 -0.000 0.000 0.686 255 G C -1.324 173.549 174.900 -0.046 0.000 1.301 255 G CA -0.651 44.476 45.100 0.044 0.000 0.816 255 G HN 0.874 nan 8.290 nan 0.000 0.595 256 K N 1.494 121.856 120.400 -0.063 0.000 2.310 256 K HA 0.433 4.753 4.320 -0.000 0.000 0.290 256 K C 0.863 177.369 176.600 -0.158 0.000 1.077 256 K CA -0.123 56.108 56.287 -0.094 0.000 0.922 256 K CB 0.825 33.282 32.500 -0.071 0.000 1.057 256 K HN 0.804 nan 8.250 nan 0.000 0.479 257 R N 1.546 121.926 120.500 -0.199 0.000 2.831 257 R HA 0.510 4.849 4.340 -0.000 0.000 0.266 257 R C -3.022 173.096 176.300 -0.304 0.000 1.051 257 R CA -2.203 53.690 56.100 -0.344 0.000 0.943 257 R CB -0.384 29.633 30.300 -0.472 0.000 1.228 257 R HN 0.147 nan 8.270 nan 0.000 0.467 258 P HA 0.009 nan 4.420 nan 0.000 0.264 258 P C -0.758 176.489 177.300 -0.089 0.000 1.179 258 P CA 0.171 63.144 63.100 -0.211 0.000 0.763 258 P CB 0.456 32.039 31.700 -0.195 0.000 0.806 262 D N 0.928 121.354 120.400 0.043 0.000 2.182 262 D HA -0.096 4.544 4.640 -0.000 0.000 0.201 262 D C 1.663 177.968 176.300 0.008 0.000 0.986 262 D CA 1.597 55.607 54.000 0.016 0.000 0.847 262 D CB -0.439 40.365 40.800 0.007 0.000 0.942 262 D HN 0.475 nan 8.370 nan 0.000 0.467 263 G N 0.428 109.236 108.800 0.012 0.000 2.464 263 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.217 263 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.217 263 G C 1.442 176.324 174.900 -0.030 0.000 1.138 263 G CA 0.217 45.313 45.100 -0.008 0.000 0.793 263 G HN 0.309 nan 8.290 nan 0.000 0.539 264 E N 0.300 120.496 120.200 -0.007 0.000 2.072 264 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 264 E C 2.437 179.021 176.600 -0.026 0.000 0.985 264 E CA 1.337 57.715 56.400 -0.037 0.000 0.801 264 E CB -0.077 29.657 29.700 0.056 0.000 0.750 264 E HN 0.321 nan 8.360 nan 0.000 0.452 265 T N 1.355 115.917 114.554 0.015 0.000 2.622 265 T HA -0.182 4.168 4.350 -0.000 0.000 0.266 265 T C 1.788 176.474 174.700 -0.024 0.000 1.047 265 T CA 1.828 63.933 62.100 0.007 0.000 1.159 265 T CB -0.191 68.679 68.868 0.005 0.000 0.863 265 T HN 0.187 nan 8.240 nan 0.000 0.422 266 K N 0.475 120.857 120.400 -0.029 0.000 2.103 266 K HA 0.002 4.322 4.320 -0.000 0.000 0.207 266 K C 2.223 178.787 176.600 -0.060 0.000 1.048 266 K CA 1.180 57.445 56.287 -0.037 0.000 0.930 266 K CB -0.304 32.177 32.500 -0.032 0.000 0.716 266 K HN 0.354 nan 8.250 nan 0.000 0.444 267 I N 0.915 121.437 120.570 -0.080 0.000 2.439 267 I HA -0.221 3.949 4.170 -0.000 0.000 0.251 267 I C 1.987 178.029 176.117 -0.124 0.000 1.139 267 I CA 0.900 62.136 61.300 -0.107 0.000 1.438 267 I CB -0.116 37.802 38.000 -0.136 0.000 1.085 267 I HN 0.135 nan 8.210 nan 0.000 0.427 268 L N 0.408 121.560 121.223 -0.118 0.000 2.093 268 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 268 L C 2.487 179.249 176.870 -0.180 0.000 1.085 268 L CA 1.260 56.016 54.840 -0.139 0.000 0.755 268 L CB -0.509 41.488 42.059 -0.102 0.000 0.904 268 L HN 0.155 nan 8.230 nan 0.000 0.435 269 K N 0.169 120.485 120.400 -0.140 0.000 2.057 269 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 269 K C 1.968 178.482 176.600 -0.143 0.000 1.049 269 K CA 1.365 57.561 56.287 -0.151 0.000 0.931 269 K CB -0.100 32.375 32.500 -0.042 0.000 0.714 269 K HN 0.376 nan 8.250 nan 0.000 0.440 270 E N 0.152 120.287 120.200 -0.109 0.000 2.072 270 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 270 E C 1.946 178.478 176.600 -0.113 0.000 0.985 270 E CA 1.354 57.698 56.400 -0.093 0.000 0.801 270 E CB -0.036 29.616 29.700 -0.080 0.000 0.750 270 E HN 0.261 nan 8.360 nan 0.000 0.452 271 T N 0.738 115.209 114.554 -0.139 0.000 2.833 271 T HA -0.119 4.231 4.350 -0.000 0.000 0.269 271 T C 2.036 176.635 174.700 -0.169 0.000 1.054 271 T CA 0.897 62.906 62.100 -0.152 0.000 1.135 271 T CB -0.083 68.687 68.868 -0.165 0.000 0.869 271 T HN -0.023 nan 8.240 nan 0.000 0.466 272 V N 1.386 121.170 119.914 -0.218 0.000 2.302 272 V HA -0.070 4.050 4.120 -0.000 0.000 0.243 272 V C 2.648 178.648 176.094 -0.156 0.000 1.036 272 V CA 1.257 63.406 62.300 -0.252 0.000 1.020 272 V CB -0.446 31.077 31.823 -0.499 0.000 0.657 272 V HN 0.352 nan 8.190 nan 0.000 0.453 273 E N 0.436 120.561 120.200 -0.126 0.000 2.097 273 E HA -0.282 4.068 4.350 -0.000 0.000 0.196 273 E C 2.123 178.698 176.600 -0.042 0.000 1.000 273 E CA 1.649 58.014 56.400 -0.058 0.000 0.804 273 E CB -0.262 29.415 29.700 -0.038 0.000 0.740 273 E HN 0.706 nan 8.360 nan 0.000 0.454 274 E N 0.378 120.546 120.200 -0.054 0.000 2.106 274 E HA -0.079 4.271 4.350 -0.000 0.000 0.192 274 E C 2.321 178.907 176.600 -0.023 0.000 0.984 274 E CA 0.413 56.792 56.400 -0.034 0.000 0.806 274 E CB -0.071 29.605 29.700 -0.041 0.000 0.750 274 E HN 0.201 nan 8.360 nan 0.000 0.458 275 L N 0.897 122.090 121.223 -0.050 0.000 2.141 275 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 275 L C 2.416 179.282 176.870 -0.007 0.000 1.094 275 L CA 1.032 55.851 54.840 -0.034 0.000 0.763 275 L CB -0.263 41.749 42.059 -0.078 0.000 0.908 275 L HN 0.064 nan 8.230 nan 0.000 0.437 276 K N 0.509 120.901 120.400 -0.014 0.000 1.978 276 K HA -0.207 4.113 4.320 -0.000 0.000 0.214 276 K C 2.080 178.690 176.600 0.016 0.000 1.049 276 K CA 1.634 57.926 56.287 0.008 0.000 0.939 276 K CB -0.068 32.439 32.500 0.012 0.000 0.721 276 K HN 0.221 nan 8.250 nan 0.000 0.441 277 K N 0.653 121.060 120.400 0.011 0.000 2.283 277 K HA -0.153 4.167 4.320 -0.000 0.000 0.202 277 K C 1.726 178.338 176.600 0.020 0.000 1.048 277 K CA 0.998 57.294 56.287 0.014 0.000 0.948 277 K CB 0.033 32.538 32.500 0.009 0.000 0.742 277 K HN 0.237 nan 8.250 nan 0.000 0.458 278 Q N 0.797 120.615 119.800 0.030 0.000 2.322 278 Q HA 0.018 4.358 4.340 -0.000 0.000 0.203 278 Q C -0.838 175.188 176.000 0.043 0.000 0.923 278 Q CA -0.014 55.816 55.803 0.046 0.000 0.949 278 Q CB 0.156 28.951 28.738 0.095 0.000 1.039 278 Q HN 0.206 nan 8.270 nan 0.000 0.496 282 S N 4.004 119.737 115.700 0.055 0.000 2.573 282 S HA 0.049 4.519 4.470 -0.000 0.000 0.297 282 S C 1.270 175.908 174.600 0.062 0.000 1.280 282 S CA 0.474 58.713 58.200 0.064 0.000 1.061 282 S CB 0.345 63.592 63.200 0.078 0.000 0.812 282 S HN 0.690 nan 8.310 nan 0.000 0.500 283 R N 2.474 123.008 120.500 0.056 0.000 2.293 283 R HA -0.005 4.335 4.340 -0.000 0.000 0.219 283 R C 0.238 176.577 176.300 0.064 0.000 1.091 283 R CA 1.172 57.304 56.100 0.053 0.000 1.004 283 R CB -0.079 30.247 30.300 0.044 0.000 0.865 283 R HN 0.666 nan 8.270 nan 0.000 0.469 284 D N 0.575 121.020 120.400 0.074 0.000 2.696 284 D HA 0.033 4.673 4.640 -0.000 0.000 0.269 284 D C -0.518 175.847 176.300 0.109 0.000 1.319 284 D CA -0.090 53.961 54.000 0.085 0.000 0.826 284 D CB 0.863 41.705 40.800 0.071 0.000 1.086 284 D HN -0.102 nan 8.370 nan 0.000 0.481 285 V N 1.601 121.589 119.914 0.123 0.000 2.625 285 V HA -0.147 3.973 4.120 -0.000 0.000 0.305 285 V C 0.159 176.383 176.094 0.217 0.000 1.055 285 V CA 0.527 62.923 62.300 0.160 0.000 1.209 285 V CB 0.076 31.992 31.823 0.155 0.000 0.877 285 V HN 0.047 nan 8.190 nan 0.000 0.489 286 K N 7.373 127.902 120.400 0.216 0.000 2.276 286 K HA 0.467 4.787 4.320 -0.000 0.000 0.285 286 K C -0.780 176.030 176.600 0.351 0.000 1.062 286 K CA -0.140 56.313 56.287 0.278 0.000 0.918 286 K CB 0.895 33.569 32.500 0.290 0.000 1.055 286 K HN 0.773 nan 8.250 nan 0.000 0.477 287 Y N 0.004 120.419 120.300 0.192 0.000 2.609 287 Y HA 0.814 5.364 4.550 -0.000 0.000 0.342 287 Y C -1.279 174.515 175.900 -0.176 0.000 1.058 287 Y CA -1.492 56.656 58.100 0.080 0.000 1.055 287 Y CB 1.423 39.884 38.460 0.001 0.000 1.292 287 Y HN 0.458 nan 8.280 nan 0.000 0.476 288 A N 2.090 124.941 122.820 0.050 0.000 2.515 288 A HA 0.802 5.122 4.320 -0.000 0.000 0.298 288 A C -1.859 175.763 177.584 0.064 0.000 1.059 288 A CA -0.830 51.059 52.037 -0.246 0.000 0.698 288 A CB 1.235 19.952 19.000 -0.473 0.000 1.289 288 A HN 0.764 nan 8.150 nan 0.000 0.404 289 I N 2.233 122.810 120.570 0.013 0.000 2.410 289 I HA 0.419 4.589 4.170 -0.000 0.000 0.286 289 I C -0.945 175.194 176.117 0.037 0.000 1.009 289 I CA -0.249 61.094 61.300 0.071 0.000 1.111 289 I CB 1.492 39.541 38.000 0.081 0.000 1.262 289 I HN 0.490 nan 8.210 nan 0.000 0.443 290 L N 5.356 126.638 121.223 0.099 0.000 2.354 290 L HA 0.560 4.900 4.340 -0.000 0.000 0.269 290 L C -0.944 176.050 176.870 0.206 0.000 1.005 290 L CA -1.036 53.845 54.840 0.067 0.000 0.819 290 L CB 1.737 43.785 42.059 -0.017 0.000 1.311 290 L HN 0.448 nan 8.230 nan 0.000 0.423 291 H N 2.986 122.027 119.070 -0.048 0.000 2.476 291 H HA 0.601 5.156 4.556 -0.000 0.000 0.328 291 H C -0.708 174.574 175.328 -0.077 0.000 1.073 291 H CA -0.459 55.563 56.048 -0.043 0.000 1.229 291 H CB 1.338 31.083 29.762 -0.028 0.000 1.432 291 H HN 0.306 nan 8.280 nan 0.000 0.477 292 L N 3.184 124.410 121.223 0.004 0.000 2.341 292 L HA 0.534 4.874 4.340 -0.000 0.000 0.278 292 L C -0.266 176.579 176.870 -0.042 0.000 1.005 292 L CA -0.870 53.935 54.840 -0.058 0.000 0.818 292 L CB 1.405 43.379 42.059 -0.142 0.000 1.259 292 L HN 0.504 nan 8.230 nan 0.000 0.418 293 N N 1.064 119.737 118.700 -0.045 0.000 2.308 293 N HA 0.322 5.061 4.740 -0.000 0.000 0.283 293 N C -1.169 174.304 175.510 -0.062 0.000 1.105 293 N CA -0.721 52.301 53.050 -0.046 0.000 0.840 293 N CB 2.387 40.855 38.487 -0.033 0.000 1.633 293 N HN 0.554 nan 8.380 nan 0.000 0.476 294 E N 0.121 120.282 120.200 -0.065 0.000 2.373 294 E HA 0.494 4.844 4.350 -0.000 0.000 0.263 294 E C -0.022 176.505 176.600 -0.122 0.000 1.073 294 E CA 0.024 56.379 56.400 -0.075 0.000 0.894 294 E CB 0.813 30.481 29.700 -0.053 0.000 1.008 294 E HN 0.630 nan 8.360 nan 0.000 0.420 295 T N -1.386 113.081 114.554 -0.145 0.000 2.618 295 T HA 0.266 4.615 4.350 -0.000 0.000 0.286 295 T C -0.509 174.066 174.700 -0.209 0.000 1.027 295 T CA -1.021 60.901 62.100 -0.297 0.000 1.063 295 T CB 0.253 68.966 68.868 -0.257 0.000 1.440 295 T HN 0.354 nan 8.240 nan 0.000 0.505 296 H N 1.469 120.563 119.070 0.041 0.000 2.948 296 H HA 0.247 4.803 4.556 -0.000 0.000 0.351 296 H C -2.370 173.016 175.328 0.097 0.000 1.079 296 H CA -1.129 54.959 56.048 0.066 0.000 1.407 296 H CB -0.596 29.210 29.762 0.074 0.000 1.373 296 H HN 0.295 nan 8.280 nan 0.000 0.605 297 P HA -0.037 nan 4.420 nan 0.000 0.268 297 P C -0.354 177.128 177.300 0.304 0.000 1.208 297 P CA 0.074 63.294 63.100 0.200 0.000 0.777 297 P CB 0.307 32.092 31.700 0.141 0.000 0.875 298 F N 3.122 123.123 119.950 0.085 0.000 2.388 298 F HA 0.469 4.996 4.527 -0.000 0.000 0.358 298 F C -1.246 174.647 175.800 0.155 0.000 1.122 298 F CA -1.110 56.952 58.000 0.103 0.000 1.056 298 F CB 0.444 39.472 39.000 0.047 0.000 1.155 298 F HN 0.267 nan 8.300 nan 0.000 0.461 299 W N 8.924 130.040 121.300 -0.307 0.000 2.362 299 W HA 0.591 5.251 4.660 -0.000 0.000 0.316 299 W C -1.460 174.752 176.519 -0.512 0.000 1.024 299 W CA -1.304 55.830 57.345 -0.351 0.000 1.270 299 W CB 0.971 30.339 29.460 -0.154 0.000 1.273 299 W HN 0.309 nan 8.180 nan 0.000 0.424 311 Y N 0.366 120.647 120.300 -0.032 0.000 2.578 311 Y HA 0.083 4.633 4.550 -0.000 0.000 0.339 311 Y C 1.651 177.538 175.900 -0.022 0.000 1.231 311 Y CA -0.079 58.007 58.100 -0.024 0.000 1.461 311 Y CB 0.906 39.350 38.460 -0.027 0.000 1.323 311 Y HN 0.381 nan 8.280 nan 0.000 0.590 312 E N 1.196 121.500 120.200 0.174 0.000 2.442 312 E HA 0.101 4.450 4.350 -0.000 0.000 0.262 312 E C 0.811 177.384 176.600 -0.044 0.000 1.004 312 E CA 0.878 57.340 56.400 0.102 0.000 0.928 312 E CB 0.161 29.950 29.700 0.148 0.000 0.937 312 E HN 0.916 nan 8.360 nan 0.000 0.446 313 G N 3.217 111.908 108.800 -0.183 0.000 2.160 313 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.244 313 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.244 313 G C 0.142 174.881 174.900 -0.267 0.000 1.022 313 G CA 0.379 45.106 45.100 -0.622 0.000 0.741 313 G HN 0.557 nan 8.290 nan 0.000 0.508 314 T N 0.620 115.124 114.554 -0.084 0.000 2.856 314 T HA 0.512 4.862 4.350 -0.000 0.000 0.292 314 T C 0.366 175.065 174.700 -0.002 0.000 0.980 314 T CA 0.069 62.171 62.100 0.003 0.000 1.091 314 T CB 1.142 70.036 68.868 0.044 0.000 0.936 314 T HN 0.300 nan 8.240 nan 0.000 0.503 315 K N 2.711 123.157 120.400 0.077 0.000 2.449 315 K HA 0.510 4.830 4.320 -0.000 0.000 0.257 315 K C -1.117 175.631 176.600 0.246 0.000 0.989 315 K CA -0.576 55.787 56.287 0.128 0.000 0.916 315 K CB 1.525 34.099 32.500 0.122 0.000 1.136 315 K HN 0.292 nan 8.250 nan 0.000 0.439 316 V N 3.486 123.490 119.914 0.150 0.000 2.370 316 V HA 0.209 4.329 4.120 -0.000 0.000 0.279 316 V C 0.003 176.122 176.094 0.041 0.000 1.029 316 V CA -0.810 61.559 62.300 0.115 0.000 0.870 316 V CB 1.245 33.024 31.823 -0.073 0.000 0.984 316 V HN 0.592 nan 8.190 nan 0.000 0.451 317 K N 4.598 124.975 120.400 -0.038 0.000 2.273 317 K HA 0.398 4.718 4.320 -0.000 0.000 0.287 317 K C 0.491 176.895 176.600 -0.327 0.000 1.089 317 K CA -0.354 55.618 56.287 -0.526 0.000 0.909 317 K CB 0.577 32.914 32.500 -0.272 0.000 1.123 317 K HN 0.675 nan 8.250 nan 0.000 0.473 318 L N 2.194 123.194 121.223 -0.373 0.000 2.209 318 L HA 0.033 4.373 4.340 -0.000 0.000 0.207 318 L C 0.732 177.497 176.870 -0.174 0.000 1.094 318 L CA 0.301 55.028 54.840 -0.189 0.000 0.790 318 L CB 0.014 41.991 42.059 -0.138 0.000 0.932 318 L HN 0.782 nan 8.230 nan 0.000 0.447 319 S N -3.156 112.388 115.700 -0.260 0.000 2.636 319 S HA 0.144 4.614 4.470 -0.000 0.000 0.266 319 S C 0.403 174.895 174.600 -0.181 0.000 1.147 319 S CA -0.178 57.927 58.200 -0.159 0.000 0.815 319 S CB 1.126 64.273 63.200 -0.088 0.000 1.119 319 S HN -0.004 nan 8.310 nan 0.000 0.470 320 S N 0.526 116.213 115.700 -0.021 0.000 2.537 320 S HA 0.035 4.505 4.470 -0.000 0.000 0.240 320 S C 1.097 175.851 174.600 0.257 0.000 0.981 320 S CA 0.926 59.214 58.200 0.146 0.000 0.948 320 S CB -0.444 62.851 63.200 0.159 0.000 0.759 320 S HN 0.681 nan 8.310 nan 0.000 0.531 321 K N 0.057 120.527 120.400 0.116 0.000 2.380 321 K HA 0.262 4.582 4.320 -0.000 0.000 0.198 321 K C 0.599 177.257 176.600 0.096 0.000 1.070 321 K CA -0.058 56.307 56.287 0.130 0.000 1.040 321 K CB 0.612 33.138 32.500 0.042 0.000 0.903 321 K HN 0.087 nan 8.250 nan 0.000 0.549 322 R N 0.422 120.911 120.500 -0.018 0.000 2.561 322 R HA 0.326 4.666 4.340 -0.000 0.000 0.297 322 R C -1.770 174.387 176.300 -0.239 0.000 0.969 322 R CA -0.490 55.583 56.100 -0.045 0.000 0.879 322 R CB 0.963 31.219 30.300 -0.073 0.000 1.178 322 R HN -0.152 nan 8.270 nan 0.000 0.445 323 Y N 3.065 123.328 120.300 -0.061 0.000 2.512 323 Y HA 0.427 4.977 4.550 -0.000 0.000 0.348 323 Y C -0.421 175.416 175.900 -0.105 0.000 0.990 323 Y CA -0.802 57.253 58.100 -0.075 0.000 1.033 323 Y CB 2.117 40.525 38.460 -0.087 0.000 1.259 323 Y HN 0.311 nan 8.280 nan 0.000 0.461 324 L N 4.090 125.312 121.223 -0.002 0.000 2.295 324 L HA 0.542 4.882 4.340 -0.000 0.000 0.285 324 L C -1.164 175.652 176.870 -0.090 0.000 1.035 324 L CA -0.931 53.838 54.840 -0.120 0.000 0.806 324 L CB 1.524 43.389 42.059 -0.322 0.000 1.214 324 L HN 0.395 nan 8.230 nan 0.000 0.426 325 L N 3.261 124.431 121.223 -0.089 0.000 2.376 325 L HA 0.457 4.797 4.340 -0.000 0.000 0.275 325 L C 0.136 176.975 176.870 -0.052 0.000 0.987 325 L CA -0.051 54.755 54.840 -0.058 0.000 0.828 325 L CB 1.929 43.965 42.059 -0.039 0.000 1.249 325 L HN 0.643 nan 8.230 nan 0.000 0.409 326 T N 2.774 117.307 114.554 -0.035 0.000 2.780 326 T HA 0.391 4.740 4.350 -0.000 0.000 0.294 326 T C 1.048 175.808 174.700 0.100 0.000 0.949 326 T CA -0.520 61.592 62.100 0.021 0.000 1.074 326 T CB 0.638 69.537 68.868 0.051 0.000 0.910 326 T HN 0.641 nan 8.240 nan 0.000 0.501 327 L N 2.091 123.378 121.223 0.107 0.000 2.515 327 L HA 0.412 4.752 4.340 -0.000 0.000 0.223 327 L C 0.334 177.293 176.870 0.148 0.000 1.079 327 L CA 0.191 55.131 54.840 0.166 0.000 0.857 327 L CB -0.028 42.067 42.059 0.060 0.000 1.050 327 L HN 0.513 nan 8.230 nan 0.000 0.476 328 L N -0.620 120.651 121.223 0.081 0.000 2.370 328 L HA 0.372 4.712 4.340 -0.000 0.000 0.266 328 L C -0.413 176.454 176.870 -0.005 0.000 1.002 328 L CA -0.563 54.301 54.840 0.040 0.000 0.818 328 L CB 2.234 44.290 42.059 -0.004 0.000 1.325 328 L HN -0.072 nan 8.230 nan 0.000 0.418 329 Q N 3.188 122.975 119.800 -0.021 0.000 2.337 329 Q HA 0.097 4.437 4.340 -0.000 0.000 0.270 329 Q C -1.532 174.308 176.000 -0.267 0.000 1.002 329 Q CA -1.198 54.572 55.803 -0.055 0.000 0.888 329 Q CB 0.830 29.584 28.738 0.026 0.000 1.222 329 Q HN 0.303 nan 8.270 nan 0.000 0.400 330 P HA -0.069 nan 4.420 nan 0.000 0.245 330 P C -1.014 176.097 177.300 -0.316 0.000 1.212 330 P CA 0.608 63.521 63.100 -0.312 0.000 0.774 330 P CB 0.118 31.721 31.700 -0.161 0.000 0.999 343 I N 1.732 122.281 120.570 -0.035 0.000 2.325 343 I HA 0.250 4.420 4.170 -0.000 0.000 0.291 343 I C 0.336 176.502 176.117 0.081 0.000 1.019 343 I CA -0.429 60.879 61.300 0.012 0.000 1.302 343 I CB 0.969 38.985 38.000 0.027 0.000 1.401 343 I HN -0.109 nan 8.210 nan 0.000 0.485 344 K N 7.981 128.409 120.400 0.048 0.000 2.338 344 K HA 0.274 4.594 4.320 -0.000 0.000 0.290 344 K C -2.241 174.375 176.600 0.026 0.000 1.069 344 K CA -1.353 54.964 56.287 0.050 0.000 0.941 344 K CB 0.578 33.095 32.500 0.029 0.000 1.023 344 K HN 0.330 nan 8.250 nan 0.000 0.477 345 P HA 0.220 nan 4.420 nan 0.000 0.287 345 P C -1.036 176.233 177.300 -0.052 0.000 1.296 345 P CA -0.845 62.232 63.100 -0.037 0.000 0.811 345 P CB 0.748 32.369 31.700 -0.131 0.000 1.211 346 L N 0.134 121.321 121.223 -0.060 0.000 2.309 346 L HA 0.491 4.831 4.340 -0.000 0.000 0.282 346 L C 0.086 176.913 176.870 -0.071 0.000 1.036 346 L CA -0.266 54.536 54.840 -0.063 0.000 0.806 346 L CB 1.297 43.319 42.059 -0.062 0.000 1.220 346 L HN 0.330 nan 8.230 nan 0.000 0.429 347 S N 4.026 119.685 115.700 -0.068 0.000 2.475 347 S HA 0.694 5.164 4.470 -0.000 0.000 0.281 347 S C -0.846 173.730 174.600 -0.040 0.000 1.198 347 S CA -0.541 57.626 58.200 -0.055 0.000 1.063 347 S CB 0.547 63.711 63.200 -0.059 0.000 0.972 347 S HN 0.469 nan 8.310 nan 0.000 0.486 348 V N 5.649 125.553 119.914 -0.016 0.000 2.443 348 V HA 0.472 4.592 4.120 -0.000 0.000 0.293 348 V C -0.477 175.633 176.094 0.027 0.000 1.021 348 V CA -0.712 61.577 62.300 -0.020 0.000 0.848 348 V CB 1.588 33.379 31.823 -0.053 0.000 0.998 348 V HN 0.909 nan 8.190 nan 0.000 0.424 349 E N 4.287 124.493 120.200 0.009 0.000 2.171 349 E HA 0.534 4.884 4.350 -0.000 0.000 0.271 349 E C -0.885 175.695 176.600 -0.035 0.000 0.916 349 E CA -0.721 55.675 56.400 -0.007 0.000 0.774 349 E CB 2.629 32.295 29.700 -0.057 0.000 1.128 349 E HN 0.597 nan 8.360 nan 0.000 0.403 350 I N 3.852 124.417 120.570 -0.009 0.000 2.260 350 I HA -0.007 4.162 4.170 -0.000 0.000 0.297 350 I C 1.008 177.072 176.117 -0.089 0.000 1.143 350 I CA -0.015 61.261 61.300 -0.040 0.000 1.271 350 I CB 0.363 38.384 38.000 0.034 0.000 1.461 350 I HN 0.458 nan 8.210 nan 0.000 0.530 351 V N 3.285 123.107 119.914 -0.152 0.000 2.591 351 V HA -0.052 4.068 4.120 -0.000 0.000 0.249 351 V C 0.942 176.952 176.094 -0.140 0.000 1.053 351 V CA 1.159 63.329 62.300 -0.217 0.000 1.068 351 V CB 0.207 31.762 31.823 -0.446 0.000 0.689 351 V HN 0.787 nan 8.190 nan 0.000 0.462 352 S N -0.648 114.978 115.700 -0.124 0.000 2.543 352 S HA 0.522 4.992 4.470 -0.000 0.000 0.274 352 S C -1.923 172.544 174.600 -0.222 0.000 1.149 352 S CA -0.296 57.837 58.200 -0.111 0.000 0.866 352 S CB 1.930 65.116 63.200 -0.022 0.000 1.111 352 S HN 0.644 nan 8.310 nan 0.000 0.457 353 D N 1.201 121.399 120.400 -0.336 0.000 2.779 353 D HA 0.436 5.076 4.640 -0.000 0.000 0.331 353 D C -0.469 175.413 176.300 -0.696 0.000 1.331 353 D CA -0.566 52.994 54.000 -0.735 0.000 0.866 353 D CB 0.435 40.600 40.800 -1.058 0.000 1.409 353 D HN 0.368 nan 8.370 nan 0.000 0.486 354 N N -1.552 116.621 118.700 -0.880 0.000 2.167 354 N HA 0.149 4.889 4.740 -0.000 0.000 0.234 354 N C -1.350 174.092 175.510 -0.113 0.000 1.312 354 N CA -0.384 52.327 53.050 -0.566 0.000 0.861 354 N CB 0.490 38.379 38.487 -0.996 0.000 1.217 354 N HN 0.358 nan 8.380 nan 0.000 0.504 355 W N 2.134 123.373 121.300 -0.102 0.000 2.365 355 W HA 0.386 5.045 4.660 -0.000 0.000 0.316 355 W C 0.993 177.531 176.519 0.031 0.000 1.164 355 W CA -1.022 56.323 57.345 0.001 0.000 1.204 355 W CB 0.031 29.547 29.460 0.094 0.000 1.213 355 W HN -0.065 nan 8.180 nan 0.000 0.539 356 T N -0.955 113.749 114.554 0.250 0.000 2.734 356 T HA 0.030 4.380 4.350 -0.000 0.000 0.314 356 T C 1.312 176.131 174.700 0.198 0.000 1.057 356 T CA 0.407 62.601 62.100 0.157 0.000 1.047 356 T CB 0.907 69.837 68.868 0.102 0.000 0.991 356 T HN 0.402 nan 8.240 nan 0.000 0.540 357 S N -0.187 115.589 115.700 0.125 0.000 2.478 357 S HA 0.007 4.477 4.470 -0.000 0.000 0.222 357 S C 1.595 176.293 174.600 0.163 0.000 1.008 357 S CA 0.356 58.634 58.200 0.130 0.000 0.928 357 S CB -0.476 62.745 63.200 0.035 0.000 0.781 357 S HN 0.780 nan 8.310 nan 0.000 0.518 358 E N 2.074 122.342 120.200 0.113 0.000 2.038 358 E HA -0.110 4.240 4.350 -0.000 0.000 0.195 358 E C 2.070 178.740 176.600 0.116 0.000 1.000 358 E CA 1.740 58.196 56.400 0.093 0.000 0.803 358 E CB -0.381 29.348 29.700 0.048 0.000 0.750 358 E HN 0.685 nan 8.360 nan 0.000 0.448 359 E N -0.438 119.818 120.200 0.093 0.000 2.130 359 E HA -0.270 4.080 4.350 -0.000 0.000 0.196 359 E C 1.875 178.542 176.600 0.111 0.000 0.998 359 E CA 1.179 57.608 56.400 0.047 0.000 0.806 359 E CB -0.288 29.399 29.700 -0.021 0.000 0.738 359 E HN 0.308 nan 8.360 nan 0.000 0.459 360 Y N 0.488 120.848 120.300 0.100 0.000 2.069 360 Y HA -0.391 4.159 4.550 -0.000 0.000 0.278 360 Y C 2.255 178.230 175.900 0.125 0.000 1.175 360 Y CA 2.317 60.517 58.100 0.165 0.000 1.134 360 Y CB -0.684 37.917 38.460 0.235 0.000 0.965 360 Y HN 0.173 nan 8.280 nan 0.000 0.498 361 Y N -0.224 120.141 120.300 0.107 0.000 2.181 361 Y HA -0.302 4.248 4.550 -0.000 0.000 0.288 361 Y C 2.715 178.604 175.900 -0.019 0.000 1.146 361 Y CA 2.350 60.472 58.100 0.037 0.000 1.164 361 Y CB -1.090 37.474 38.460 0.173 0.000 0.982 361 Y HN 0.420 nan 8.280 nan 0.000 0.515 362 H N -0.069 118.948 119.070 -0.088 0.000 2.352 362 H HA -0.147 4.409 4.556 -0.000 0.000 0.299 362 H C 1.759 176.863 175.328 -0.373 0.000 1.097 362 H CA 2.307 58.233 56.048 -0.204 0.000 1.311 362 H CB -0.254 29.466 29.762 -0.071 0.000 1.377 362 H HN 0.317 nan 8.280 nan 0.000 0.504 363 N N -0.270 118.143 118.700 -0.479 0.000 2.270 363 N HA -0.095 4.645 4.740 -0.000 0.000 0.181 363 N C 2.027 177.082 175.510 -0.759 0.000 1.016 363 N CA 1.009 53.547 53.050 -0.852 0.000 0.870 363 N CB -0.249 37.229 38.487 -1.681 0.000 0.979 363 N HN 0.211 nan 8.380 nan 0.000 0.431 364 V N 0.790 120.303 119.914 -0.668 0.000 2.255 364 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 364 V C 1.704 177.412 176.094 -0.643 0.000 1.051 364 V CA 1.825 63.770 62.300 -0.593 0.000 1.018 364 V CB -0.682 30.678 31.823 -0.771 0.000 0.641 364 V HN 0.384 nan 8.190 nan 0.000 0.445 365 H N -0.505 118.207 119.070 -0.598 0.000 2.423 365 H HA -0.098 4.458 4.556 -0.000 0.000 0.297 365 H C 2.406 177.467 175.328 -0.444 0.000 1.075 365 H CA 1.459 57.180 56.048 -0.545 0.000 1.342 365 H CB 0.086 29.494 29.762 -0.591 0.000 1.395 365 H HN 0.497 nan 8.280 nan 0.000 0.530 366 E N 0.239 120.213 120.200 -0.377 0.000 2.038 366 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 366 E C 1.900 178.376 176.600 -0.207 0.000 1.000 366 E CA 1.118 57.341 56.400 -0.296 0.000 0.803 366 E CB -0.067 29.429 29.700 -0.340 0.000 0.750 366 E HN 0.326 nan 8.360 nan 0.000 0.448 367 I N 0.750 121.200 120.570 -0.200 0.000 2.493 367 I HA -0.224 3.946 4.170 -0.000 0.000 0.254 367 I C 2.037 178.068 176.117 -0.144 0.000 1.160 367 I CA 1.018 62.265 61.300 -0.088 0.000 1.445 367 I CB 0.012 38.037 38.000 0.042 0.000 1.086 367 I HN 0.062 nan 8.210 nan 0.000 0.433 368 L N -0.812 120.262 121.223 -0.248 0.000 2.162 368 L HA -0.094 4.246 4.340 -0.000 0.000 0.205 368 L C 1.999 178.726 176.870 -0.238 0.000 1.086 368 L CA 0.645 55.335 54.840 -0.250 0.000 0.778 368 L CB -0.654 41.201 42.059 -0.339 0.000 0.928 368 L HN 0.114 nan 8.230 nan 0.000 0.446 369 D N 0.337 120.557 120.400 -0.299 0.000 2.092 369 D HA -0.253 4.387 4.640 -0.000 0.000 0.193 369 D C 1.958 177.835 176.300 -0.705 0.000 0.994 369 D CA 1.356 55.043 54.000 -0.522 0.000 0.828 369 D CB -0.073 40.473 40.800 -0.424 0.000 0.963 369 D HN 0.310 nan 8.370 nan 0.000 0.450 370 E N 0.130 120.137 120.200 -0.322 0.000 2.086 370 E HA -0.201 4.149 4.350 -0.000 0.000 0.200 370 E C 2.206 178.750 176.600 -0.094 0.000 1.012 370 E CA 1.057 57.392 56.400 -0.109 0.000 0.812 370 E CB -0.212 29.493 29.700 0.008 0.000 0.743 370 E HN 0.253 nan 8.360 nan 0.000 0.453 371 I N 0.059 120.577 120.570 -0.088 0.000 2.208 371 I HA -0.276 3.893 4.170 -0.000 0.000 0.245 371 I C 2.314 178.376 176.117 -0.091 0.000 1.097 371 I CA 1.336 62.597 61.300 -0.064 0.000 1.363 371 I CB -0.366 37.561 38.000 -0.122 0.000 1.051 371 I HN 0.293 nan 8.210 nan 0.000 0.413 372 Y N 0.969 121.123 120.300 -0.243 0.000 2.145 372 Y HA -0.329 4.221 4.550 -0.000 0.000 0.286 372 Y C 2.369 178.221 175.900 -0.081 0.000 1.145 372 Y CA 1.554 59.535 58.100 -0.199 0.000 1.148 372 Y CB -0.562 37.735 38.460 -0.271 0.000 0.981 372 Y HN 0.084 nan 8.280 nan 0.000 0.507 373 Y N 0.253 120.441 120.300 -0.188 0.000 2.181 373 Y HA -0.223 4.327 4.550 -0.000 0.000 0.288 373 Y C 2.440 178.219 175.900 -0.201 0.000 1.146 373 Y CA 1.219 59.182 58.100 -0.228 0.000 1.164 373 Y CB -1.360 37.062 38.460 -0.063 0.000 0.982 373 Y HN 0.148 nan 8.280 nan 0.000 0.515 374 L N 0.017 121.230 121.223 -0.017 0.000 2.261 374 L HA -0.201 4.139 4.340 -0.000 0.000 0.216 374 L C 2.377 179.143 176.870 -0.172 0.000 1.114 374 L CA 1.556 56.327 54.840 -0.116 0.000 0.777 374 L CB -0.743 41.212 42.059 -0.174 0.000 0.910 374 L HN 0.312 nan 8.230 nan 0.000 0.440 375 S N -1.627 113.964 115.700 -0.182 0.000 2.515 375 S HA -0.003 4.467 4.470 -0.000 0.000 0.231 375 S C 1.093 175.623 174.600 -0.117 0.000 0.987 375 S CA 0.167 58.265 58.200 -0.170 0.000 0.936 375 S CB -0.000 63.094 63.200 -0.176 0.000 0.766 375 S HN 0.168 nan 8.310 nan 0.000 0.528 379 W N 3.375 124.811 121.300 0.228 0.000 3.086 379 W HA 0.388 5.048 4.660 -0.000 0.000 0.436 379 W C 1.081 177.558 176.519 -0.069 0.000 0.939 379 W CA -0.292 57.019 57.345 -0.057 0.000 2.108 379 W CB -0.207 29.135 29.460 -0.196 0.000 1.093 379 W HN 0.493 nan 8.180 nan 0.000 0.783 380 R N -0.376 120.265 120.500 0.235 0.000 2.297 380 R HA 0.290 4.630 4.340 -0.000 0.000 0.197 380 R C 1.177 177.528 176.300 0.086 0.000 0.943 380 R CA 0.785 56.966 56.100 0.134 0.000 1.038 380 R CB 0.488 30.881 30.300 0.155 0.000 0.957 380 R HN 0.163 nan 8.270 nan 0.000 0.484 381 G N -0.967 107.893 108.800 0.100 0.000 2.336 381 G HA2 0.012 3.971 3.960 -0.000 0.000 0.286 381 G HA3 0.012 3.971 3.960 -0.000 0.000 0.286 381 G C -0.791 174.184 174.900 0.125 0.000 1.269 381 G CA -0.862 44.275 45.100 0.062 0.000 0.873 381 G HN -0.006 nan 8.290 nan 0.000 0.494 382 F N 0.798 120.944 119.950 0.326 0.000 2.765 382 F HA 0.418 4.945 4.527 -0.000 0.000 0.302 382 F C 1.633 177.555 175.800 0.203 0.000 1.111 382 F CA 0.375 58.554 58.000 0.298 0.000 1.359 382 F CB 0.462 39.584 39.000 0.203 0.000 1.097 382 F HN -0.153 nan 8.300 nan 0.000 0.577 383 R N 0.453 121.147 120.500 0.323 0.000 2.337 383 R HA 0.337 4.677 4.340 -0.000 0.000 0.319 383 R C -0.206 176.219 176.300 0.208 0.000 0.954 383 R CA -0.369 55.870 56.100 0.232 0.000 0.840 383 R CB 1.421 31.827 30.300 0.176 0.000 1.164 383 R HN 0.038 nan 8.270 nan 0.000 0.472 384 S N 2.557 118.376 115.700 0.200 0.000 2.545 384 S HA 0.277 4.746 4.470 -0.000 0.000 0.275 384 S C 0.303 174.964 174.600 0.103 0.000 1.299 384 S CA -0.908 57.391 58.200 0.165 0.000 1.048 384 S CB 1.650 64.952 63.200 0.171 0.000 0.938 384 S HN 0.501 nan 8.310 nan 0.000 0.496 385 R N 1.327 121.877 120.500 0.083 0.000 2.784 385 R HA 0.097 4.437 4.340 -0.000 0.000 0.266 385 R C 0.528 176.840 176.300 0.020 0.000 1.044 385 R CA 0.079 56.211 56.100 0.053 0.000 1.151 385 R CB -0.059 30.269 30.300 0.047 0.000 1.037 385 R HN 0.756 nan 8.270 nan 0.000 0.478 386 N N 1.869 120.578 118.700 0.015 0.000 2.542 386 N HA 0.123 4.863 4.740 -0.000 0.000 0.234 386 N C -1.211 174.285 175.510 -0.024 0.000 1.257 386 N CA 0.285 53.334 53.050 -0.001 0.000 0.883 386 N CB -0.376 38.114 38.487 0.005 0.000 1.197 386 N HN 0.365 nan 8.380 nan 0.000 0.488 387 L N -0.064 121.133 121.223 -0.043 0.000 2.465 387 L HA 0.534 4.874 4.340 -0.000 0.000 0.257 387 L C -2.409 174.388 176.870 -0.121 0.000 0.988 387 L CA -2.076 52.719 54.840 -0.076 0.000 0.827 387 L CB 2.890 44.905 42.059 -0.072 0.000 1.397 387 L HN -0.029 nan 8.230 nan 0.000 0.410 388 P HA 0.033 nan 4.420 nan 0.000 0.271 388 P C 0.882 177.980 177.300 -0.337 0.000 1.218 388 P CA -0.311 62.659 63.100 -0.217 0.000 0.780 388 P CB 1.234 32.835 31.700 -0.165 0.000 0.901 389 V N 0.531 120.127 119.914 -0.530 0.000 2.568 389 V HA -0.215 3.905 4.120 -0.000 0.000 0.253 389 V C 2.119 177.707 176.094 -0.843 0.000 1.072 389 V CA 2.497 64.264 62.300 -0.889 0.000 1.084 389 V CB -2.762 28.333 31.823 -1.213 0.000 0.676 389 V HN 0.641 nan 8.190 nan 0.000 0.469 390 T N -2.063 111.982 114.554 -0.848 0.000 2.977 390 T HA -0.028 4.321 4.350 -0.000 0.000 0.271 390 T C 1.583 176.164 174.700 -0.199 0.000 1.105 390 T CA 1.539 63.238 62.100 -0.667 0.000 1.116 390 T CB -0.039 68.564 68.868 -0.443 0.000 0.878 390 T HN 0.427 nan 8.240 nan 0.000 0.509 391 V N 0.751 120.554 119.914 -0.184 0.000 3.013 391 V HA 0.166 4.286 4.120 -0.000 0.000 0.238 391 V C 2.526 178.539 176.094 -0.134 0.000 1.161 391 V CA 0.620 62.858 62.300 -0.103 0.000 1.170 391 V CB -0.242 31.533 31.823 -0.080 0.000 0.917 391 V HN 0.346 nan 8.190 nan 0.000 0.478 392 N N 0.266 118.875 118.700 -0.152 0.000 2.058 392 N HA -0.196 4.544 4.740 -0.000 0.000 0.191 392 N C 1.837 177.342 175.510 -0.009 0.000 1.037 392 N CA 1.895 54.900 53.050 -0.076 0.000 0.848 392 N CB -0.289 38.167 38.487 -0.052 0.000 1.021 392 N HN 0.394 nan 8.380 nan 0.000 0.422 393 Y N 0.373 120.528 120.300 -0.240 0.000 2.081 393 Y HA -0.079 4.471 4.550 -0.000 0.000 0.280 393 Y C -0.551 174.905 175.900 -0.739 0.000 1.163 393 Y CA 0.887 58.686 58.100 -0.502 0.000 1.135 393 Y CB -1.934 36.341 38.460 -0.307 0.000 0.970 393 Y HN 0.281 nan 8.280 nan 0.000 0.498 394 P HA -0.154 nan 4.420 nan 0.000 0.218 394 P C 1.615 178.587 177.300 -0.546 0.000 1.149 394 P CA 2.078 64.764 63.100 -0.690 0.000 0.817 394 P CB -0.090 30.965 31.700 -1.074 0.000 0.785 395 K N -0.001 120.191 120.400 -0.347 0.000 2.147 395 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 395 K C 1.809 178.337 176.600 -0.120 0.000 1.049 395 K CA 1.136 57.311 56.287 -0.187 0.000 0.936 395 K CB -0.524 31.911 32.500 -0.108 0.000 0.722 395 K HN 0.101 nan 8.250 nan 0.000 0.446 396 L N 0.075 121.195 121.223 -0.170 0.000 2.179 396 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 396 L C 2.192 178.997 176.870 -0.109 0.000 1.096 396 L CA 0.230 55.011 54.840 -0.099 0.000 0.779 396 L CB -0.277 41.737 42.059 -0.074 0.000 0.922 396 L HN -0.026 nan 8.230 nan 0.000 0.443 397 V N 0.515 120.253 119.914 -0.295 0.000 2.214 397 V HA -0.343 3.777 4.120 -0.000 0.000 0.244 397 V C 2.817 178.997 176.094 0.143 0.000 1.045 397 V CA 1.946 64.169 62.300 -0.129 0.000 0.993 397 V CB -1.106 30.593 31.823 -0.207 0.000 0.633 397 V HN 0.472 nan 8.190 nan 0.000 0.449 398 A N 0.537 123.529 122.820 0.286 0.000 1.935 398 A HA -0.368 3.952 4.320 -0.000 0.000 0.224 398 A C 2.412 180.159 177.584 0.272 0.000 1.324 398 A CA 3.063 55.401 52.037 0.501 0.000 0.686 398 A CB -1.757 17.367 19.000 0.207 0.000 0.837 398 A HN 0.742 nan 8.150 nan 0.000 0.481 399 G N -0.752 108.143 108.800 0.159 0.000 2.574 399 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.220 399 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.220 399 G C 1.513 176.532 174.900 0.199 0.000 1.173 399 G CA 1.536 46.731 45.100 0.159 0.000 0.772 399 G HN 0.568 nan 8.290 nan 0.000 0.585 400 I N 0.371 121.093 120.570 0.254 0.000 2.494 400 I HA 0.069 4.239 4.170 -0.000 0.000 0.250 400 I C 2.605 178.832 176.117 0.184 0.000 1.112 400 I CA 0.204 61.698 61.300 0.324 0.000 1.438 400 I CB -0.073 38.187 38.000 0.434 0.000 1.111 400 I HN 0.105 nan 8.210 nan 0.000 0.431 401 I N 0.989 121.632 120.570 0.122 0.000 2.208 401 I HA -0.329 3.841 4.170 -0.000 0.000 0.245 401 I C 2.770 178.887 176.117 0.001 0.000 1.097 401 I CA 1.592 62.865 61.300 -0.045 0.000 1.363 401 I CB -0.770 36.968 38.000 -0.437 0.000 1.051 401 I HN 0.226 nan 8.210 nan 0.000 0.413 402 A N 1.383 124.259 122.820 0.095 0.000 1.845 402 A HA -0.204 4.116 4.320 -0.000 0.000 0.215 402 A C 2.084 179.675 177.584 0.013 0.000 1.195 402 A CA 1.774 53.868 52.037 0.095 0.000 0.616 402 A CB -0.840 18.242 19.000 0.136 0.000 0.832 402 A HN 0.438 nan 8.150 nan 0.000 0.443 403 N N 0.217 118.859 118.700 -0.097 0.000 2.205 403 N HA -0.131 4.609 4.740 -0.000 0.000 0.186 403 N C 1.692 177.184 175.510 -0.029 0.000 1.015 403 N CA 1.622 54.536 53.050 -0.227 0.000 0.862 403 N CB -0.341 37.375 38.487 -1.285 0.000 0.986 403 N HN 0.287 nan 8.380 nan 0.000 0.429 404 V N 1.524 121.436 119.914 -0.003 0.000 2.490 404 V HA -0.190 3.930 4.120 -0.000 0.000 0.250 404 V C 2.090 178.205 176.094 0.036 0.000 1.061 404 V CA 1.374 63.716 62.300 0.070 0.000 1.064 404 V CB -0.630 31.235 31.823 0.070 0.000 0.670 404 V HN 0.296 nan 8.190 nan 0.000 0.461 405 N N 0.675 119.381 118.700 0.009 0.000 2.092 405 N HA -0.115 4.625 4.740 -0.000 0.000 0.189 405 N C 1.907 177.385 175.510 -0.053 0.000 1.040 405 N CA 1.299 54.339 53.050 -0.018 0.000 0.845 405 N CB -0.184 38.297 38.487 -0.010 0.000 1.017 405 N HN 0.291 nan 8.380 nan 0.000 0.426 406 R N -0.992 119.460 120.500 -0.080 0.000 2.341 406 R HA -0.098 4.242 4.340 -0.000 0.000 0.213 406 R C 0.376 176.351 176.300 -0.542 0.000 1.082 406 R CA 0.824 56.745 56.100 -0.299 0.000 1.017 406 R CB -0.126 29.948 30.300 -0.377 0.000 0.860 406 R HN 0.493 nan 8.270 nan 0.000 0.473 407 Y N -0.955 119.303 120.300 -0.069 0.000 2.717 407 Y HA 0.263 4.813 4.550 -0.000 0.000 0.250 407 Y C 0.997 176.863 175.900 -0.057 0.000 1.149 407 Y CA -0.104 57.967 58.100 -0.047 0.000 1.211 407 Y CB 1.040 39.489 38.460 -0.019 0.000 1.289 407 Y HN 0.134 nan 8.280 nan 0.000 0.552 408 G N 1.260 110.067 108.800 0.013 0.000 2.350 408 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.298 408 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.298 408 G C 0.620 175.477 174.900 -0.072 0.000 1.037 408 G CA 0.220 45.287 45.100 -0.055 0.000 1.074 408 G HN 0.707 nan 8.290 nan 0.000 0.511 409 G N -1.101 107.702 108.800 0.005 0.000 2.531 409 G HA2 0.608 4.568 3.960 -0.000 0.000 0.281 409 G HA3 0.608 4.568 3.960 -0.000 0.000 0.281 409 G C -0.364 174.552 174.900 0.027 0.000 1.382 409 G CA -1.127 44.022 45.100 0.082 0.000 1.045 409 G HN 0.282 nan 8.290 nan 0.000 0.533 410 Y N 1.300 121.609 120.300 0.016 0.000 2.316 410 Y HA 0.312 4.862 4.550 -0.000 0.000 0.331 410 Y C -1.451 174.429 175.900 -0.034 0.000 1.083 410 Y CA -2.464 55.639 58.100 0.006 0.000 1.206 410 Y CB 0.665 39.152 38.460 0.045 0.000 1.195 410 Y HN 0.199 nan 8.280 nan 0.000 0.497 411 P HA 0.007 nan 4.420 nan 0.000 0.265 411 P C -0.480 176.797 177.300 -0.038 0.000 1.187 411 P CA 0.378 63.475 63.100 -0.004 0.000 0.766 411 P CB 0.944 32.633 31.700 -0.018 0.000 0.820 412 I N 3.644 124.156 120.570 -0.096 0.000 2.312 412 I HA 0.165 4.335 4.170 -0.000 0.000 0.290 412 I C 0.374 176.406 176.117 -0.142 0.000 1.008 412 I CA -0.197 60.991 61.300 -0.188 0.000 1.226 412 I CB 0.505 38.321 38.000 -0.308 0.000 1.371 412 I HN 0.128 nan 8.210 nan 0.000 0.468 413 N N 8.650 127.266 118.700 -0.139 0.000 2.800 413 N HA 0.264 5.004 4.740 -0.000 0.000 0.240 413 N C -2.024 173.455 175.510 -0.052 0.000 1.096 413 N CA -1.486 51.523 53.050 -0.068 0.000 0.877 413 N CB 1.200 39.659 38.487 -0.046 0.000 1.138 413 N HN 0.258 nan 8.380 nan 0.000 0.509 414 P HA -0.151 nan 4.420 nan 0.000 0.214 414 P C 1.130 178.462 177.300 0.054 0.000 1.163 414 P CA 1.240 64.358 63.100 0.030 0.000 0.889 414 P CB 0.650 32.418 31.700 0.112 0.000 0.790 415 E N -0.728 119.534 120.200 0.103 0.000 2.086 415 E HA -0.198 4.152 4.350 -0.000 0.000 0.205 415 E C 2.160 178.807 176.600 0.078 0.000 1.027 415 E CA 1.502 57.976 56.400 0.125 0.000 0.830 415 E CB -1.090 28.677 29.700 0.113 0.000 0.751 415 E HN 0.270 nan 8.360 nan 0.000 0.456 416 G N 1.067 109.887 108.800 0.033 0.000 2.708 416 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.210 416 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.210 416 G C 0.383 175.278 174.900 -0.009 0.000 1.141 416 G CA 0.619 45.725 45.100 0.010 0.000 0.788 416 G HN 0.350 nan 8.290 nan 0.000 0.531 417 N N -2.304 116.385 118.700 -0.018 0.000 3.171 417 N HA 0.084 4.824 4.740 -0.000 0.000 0.239 417 N C 0.216 175.691 175.510 -0.059 0.000 1.275 417 N CA -0.780 52.249 53.050 -0.035 0.000 0.920 417 N CB 0.676 39.125 38.487 -0.064 0.000 1.554 417 N HN -0.089 nan 8.380 nan 0.000 0.504 418 R N 0.588 121.056 120.500 -0.053 0.000 2.115 418 R HA -0.047 4.293 4.340 -0.000 0.000 0.226 418 R C 1.695 177.894 176.300 -0.168 0.000 1.100 418 R CA 2.026 58.064 56.100 -0.103 0.000 0.980 418 R CB -0.071 30.219 30.300 -0.016 0.000 0.875 418 R HN 0.744 nan 8.270 nan 0.000 0.445 419 S N 0.577 116.209 115.700 -0.114 0.000 2.382 419 S HA -0.114 4.356 4.470 -0.000 0.000 0.228 419 S C 2.018 176.571 174.600 -0.080 0.000 1.027 419 S CA 0.877 59.016 58.200 -0.100 0.000 0.991 419 S CB -0.434 62.714 63.200 -0.086 0.000 0.823 419 S HN 0.314 nan 8.310 nan 0.000 0.469 420 L N 0.890 122.055 121.223 -0.098 0.000 2.291 420 L HA -0.029 4.311 4.340 -0.000 0.000 0.214 420 L C 2.610 179.535 176.870 0.092 0.000 1.120 420 L CA 1.027 55.864 54.840 -0.005 0.000 0.799 420 L CB -0.590 41.332 42.059 -0.227 0.000 0.925 420 L HN 0.450 nan 8.230 nan 0.000 0.446 421 Q N -1.435 118.232 119.800 -0.221 0.000 2.424 421 Q HA -0.006 4.334 4.340 -0.000 0.000 0.204 421 Q C 1.364 176.990 176.000 -0.623 0.000 0.933 421 Q CA 0.846 56.311 55.803 -0.563 0.000 0.929 421 Q CB 0.382 28.437 28.738 -1.139 0.000 1.037 421 Q HN 0.272 nan 8.270 nan 0.000 0.511 422 T N -0.220 114.123 114.554 -0.353 0.000 2.969 422 T HA 0.143 4.493 4.350 -0.000 0.000 0.258 422 T C 0.026 174.667 174.700 -0.098 0.000 0.962 422 T CA -0.210 61.759 62.100 -0.217 0.000 0.903 422 T CB 0.421 69.175 68.868 -0.190 0.000 1.177 422 T HN 0.103 nan 8.240 nan 0.000 0.511 423 N N 2.557 121.213 118.700 -0.073 0.000 2.361 423 N HA 0.318 5.058 4.740 -0.000 0.000 0.302 423 N C -2.823 172.505 175.510 -0.304 0.000 1.074 423 N CA -1.540 51.445 53.050 -0.108 0.000 0.850 423 N CB 2.158 40.605 38.487 -0.067 0.000 1.228 423 N HN -0.029 nan 8.380 nan 0.000 0.491 424 P HA 0.064 nan 4.420 nan 0.000 0.225 424 P C 1.245 177.745 177.300 -1.334 0.000 1.768 424 P CA -0.322 61.949 63.100 -1.381 0.000 0.943 424 P CB -0.808 30.334 31.700 -0.929 0.000 1.936 425 W N 0.678 121.528 121.300 -0.751 0.000 2.436 425 W HA -0.184 4.476 4.660 -0.000 0.000 0.261 425 W C 0.091 176.434 176.519 -0.292 0.000 1.222 425 W CA 0.140 57.244 57.345 -0.402 0.000 1.191 425 W CB -1.709 27.629 29.460 -0.203 0.000 1.132 425 W HN 0.104 nan 8.180 nan 0.000 0.596 426 F N -0.181 119.494 119.950 -0.458 0.000 2.660 426 F HA 0.484 5.011 4.527 -0.000 0.000 0.302 426 F C 0.865 176.531 175.800 -0.224 0.000 1.103 426 F CA -1.699 56.070 58.000 -0.384 0.000 1.340 426 F CB -1.524 36.944 39.000 -0.886 0.000 1.048 426 F HN -0.320 nan 8.300 nan 0.000 0.551 427 L N 0.000 121.129 121.223 -0.157 0.000 2.949 427 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 427 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 427 L CB 0.000 41.982 42.059 -0.129 0.000 0.961 427 L HN 0.000 nan 8.230 nan 0.000 0.502