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 3g7k_1_D DATA FIRST_RESID 2 DATA SEQUENCE SDQMRIPCVI MRAGTSKGIF LKGNDLPADQ ELRDKVILRI FGSPDVRQID DATA SEQUENCE GLAGADPLTS KLAIIGPSTH PDADVDYTFA QVSITDAVVD YNGNCGNISA DATA SEQUENCE GVGPFAIDES FVKAVEPMTR VCIHNTNTGK LLYAEVEVED GKAKVSGDCK DATA SEQUENCE IDGVPGTNAP ELMDFSDTAG AATGKVLPTG NVVDVLSTSK GDIDVSIVDV DATA SEQUENCE ANPCIFVHAK DVNMTGTETP DVINGNADLL AYLEEIRAKC CVKIGMAATE DATA SEQUENCE KEASEKSPAF PMIAFVTKPE DYVDFSTGNT ISGDDVDLVS RLMFMQVLHK DATA SEQUENCE TYAGTATACT GSAARIPGTI VNQVLRDTGD EDTVRIGHPA GVIPVVSIVK DATA SEQUENCE DGKVEKAALI RTARRIMEGY VYVEKAKLV 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.618 174.600 0.031 0.000 1.055 2 S CA 0.000 58.217 58.200 0.028 0.000 1.107 2 S CB 0.000 63.210 63.200 0.016 0.000 0.593 3 D N 1.703 122.119 120.400 0.027 0.000 2.144 3 D HA 0.083 4.723 4.640 0.000 0.000 0.200 3 D C 0.729 177.058 176.300 0.048 0.000 0.978 3 D CA 1.067 55.083 54.000 0.027 0.000 0.833 3 D CB 0.171 40.977 40.800 0.010 0.000 0.961 3 D HN 0.669 nan 8.370 nan 0.000 0.470 4 Q N -0.507 119.340 119.800 0.077 0.000 2.297 4 Q HA 0.474 4.814 4.340 0.000 0.000 0.268 4 Q C -0.581 175.522 176.000 0.172 0.000 1.045 4 Q CA -0.596 55.293 55.803 0.143 0.000 0.861 4 Q CB 2.906 31.763 28.738 0.198 0.000 1.344 4 Q HN 0.076 nan 8.270 nan 0.000 0.452 5 M N 1.241 120.938 119.600 0.162 0.000 2.383 5 M HA 0.414 4.894 4.480 0.000 0.000 0.325 5 M C -1.223 175.082 176.300 0.008 0.000 1.092 5 M CA -0.490 54.859 55.300 0.082 0.000 0.961 5 M CB 1.528 34.163 32.600 0.059 0.000 1.672 5 M HN 0.481 nan 8.290 nan 0.000 0.438 6 R N 4.400 124.843 120.500 -0.095 0.000 2.312 6 R HA 0.643 4.983 4.340 0.000 0.000 0.311 6 R C -1.340 174.938 176.300 -0.037 0.000 1.004 6 R CA -0.309 55.648 56.100 -0.238 0.000 0.902 6 R CB 1.076 31.147 30.300 -0.382 0.000 1.073 6 R HN 0.658 nan 8.270 nan 0.000 0.457 7 I N 5.384 125.959 120.570 0.008 0.000 2.466 7 I HA 0.312 4.482 4.170 0.000 0.000 0.289 7 I C -2.242 173.925 176.117 0.083 0.000 1.026 7 I CA -2.627 58.715 61.300 0.070 0.000 1.078 7 I CB 2.234 40.262 38.000 0.046 0.000 1.249 7 I HN 0.310 nan 8.210 nan 0.000 0.429 8 P HA 0.087 nan 4.420 nan 0.000 0.269 8 P C -0.920 176.342 177.300 -0.062 0.000 1.209 8 P CA -0.251 62.771 63.100 -0.130 0.000 0.776 8 P CB 0.631 32.283 31.700 -0.080 0.000 0.876 9 C N 2.952 122.187 119.300 -0.109 0.000 3.113 9 C HA 0.522 4.982 4.460 0.000 0.000 0.376 9 C C -1.309 173.691 174.990 0.017 0.000 1.077 9 C CA -0.232 58.778 59.018 -0.012 0.000 1.253 9 C CB 0.682 28.404 27.740 -0.030 0.000 1.637 9 C HN 0.341 nan 8.230 nan 0.000 0.535 10 V N 6.088 126.073 119.914 0.118 0.000 2.656 10 V HA 0.599 4.719 4.120 0.000 0.000 0.307 10 V C -0.339 175.840 176.094 0.142 0.000 1.051 10 V CA -0.383 62.004 62.300 0.144 0.000 0.893 10 V CB 2.008 34.013 31.823 0.303 0.000 0.999 10 V HN 0.754 nan 8.190 nan 0.000 0.426 11 I N 5.187 125.807 120.570 0.084 0.000 2.378 11 I HA 0.541 4.711 4.170 0.000 0.000 0.291 11 I C -0.296 175.857 176.117 0.060 0.000 0.992 11 I CA -0.218 61.135 61.300 0.088 0.000 1.154 11 I CB 1.580 39.601 38.000 0.035 0.000 1.315 11 I HN 0.404 nan 8.210 nan 0.000 0.448 12 M N 5.230 124.887 119.600 0.095 0.000 2.591 12 M HA 0.484 4.964 4.480 0.000 0.000 0.306 12 M C -0.368 175.977 176.300 0.076 0.000 1.190 12 M CA -0.746 54.554 55.300 -0.000 0.000 0.889 12 M CB 2.766 35.219 32.600 -0.244 0.000 1.728 12 M HN 0.443 nan 8.290 nan 0.000 0.458 13 R N 1.491 122.012 120.500 0.035 0.000 2.234 13 R HA 0.599 4.939 4.340 0.000 0.000 0.324 13 R C -1.181 175.151 176.300 0.054 0.000 1.054 13 R CA -0.044 56.089 56.100 0.055 0.000 0.912 13 R CB 0.684 31.004 30.300 0.033 0.000 1.030 13 R HN 0.811 nan 8.270 nan 0.000 0.455 14 A N 3.813 126.696 122.820 0.104 0.000 2.291 14 A HA 0.567 4.887 4.320 0.000 0.000 0.311 14 A C 0.665 178.296 177.584 0.079 0.000 1.224 14 A CA 0.099 52.196 52.037 0.099 0.000 0.821 14 A CB 1.179 20.295 19.000 0.193 0.000 1.172 14 A HN 0.994 nan 8.150 nan 0.000 0.494 15 G N 2.398 111.231 108.800 0.055 0.000 2.672 15 G HA2 -0.365 3.595 3.960 0.000 0.000 0.324 15 G HA3 -0.365 3.595 3.960 0.000 0.000 0.324 15 G C 1.109 176.038 174.900 0.049 0.000 1.286 15 G CA 1.782 46.911 45.100 0.049 0.000 1.004 15 G HN 2.005 nan 8.290 nan 0.000 0.548 16 T N -1.953 112.629 114.554 0.046 0.000 3.122 16 T HA 0.595 4.945 4.350 0.000 0.000 0.250 16 T C 0.797 175.529 174.700 0.053 0.000 1.067 16 T CA 1.047 63.174 62.100 0.045 0.000 0.966 16 T CB 0.232 69.123 68.868 0.038 0.000 1.002 16 T HN 0.628 nan 8.240 nan 0.000 0.542 17 S N 0.988 116.729 115.700 0.067 0.000 2.621 17 S HA 0.593 5.063 4.470 0.000 0.000 0.302 17 S C -0.624 174.039 174.600 0.105 0.000 1.093 17 S CA -0.917 57.336 58.200 0.089 0.000 1.017 17 S CB 1.986 65.249 63.200 0.105 0.000 1.077 17 S HN 0.373 nan 8.310 nan 0.000 0.517 18 K N 0.950 121.418 120.400 0.115 0.000 2.358 18 K HA 0.616 4.936 4.320 0.000 0.000 0.260 18 K C -0.450 176.245 176.600 0.159 0.000 0.956 18 K CA -0.483 55.878 56.287 0.123 0.000 0.834 18 K CB 1.125 33.676 32.500 0.085 0.000 1.102 18 K HN 0.776 nan 8.250 nan 0.000 0.431 19 G N 3.376 112.312 108.800 0.227 0.000 2.569 19 G HA2 0.559 4.519 3.960 0.000 0.000 0.300 19 G HA3 0.559 4.519 3.960 0.000 0.000 0.300 19 G C -1.087 173.948 174.900 0.224 0.000 1.269 19 G CA -0.813 44.414 45.100 0.213 0.000 0.959 19 G HN 0.558 nan 8.290 nan 0.000 0.478 20 I N 0.543 121.159 120.570 0.076 0.000 2.321 20 I HA 0.325 4.495 4.170 0.000 0.000 0.291 20 I C -0.934 175.184 176.117 0.002 0.000 0.998 20 I CA -0.393 60.936 61.300 0.048 0.000 1.227 20 I CB 1.287 39.167 38.000 -0.198 0.000 1.368 20 I HN 0.235 nan 8.210 nan 0.000 0.466 21 F N 7.157 127.062 119.950 -0.075 0.000 2.361 21 F HA 0.502 5.029 4.527 0.000 0.000 0.364 21 F C -0.102 175.618 175.800 -0.132 0.000 1.117 21 F CA -0.548 57.319 58.000 -0.220 0.000 1.071 21 F CB 0.919 39.611 39.000 -0.514 0.000 1.188 21 F HN 0.149 nan 8.300 nan 0.000 0.464 22 L N 3.700 124.919 121.223 -0.006 0.000 2.322 22 L HA 0.542 4.882 4.340 0.000 0.000 0.269 22 L C -0.467 176.460 176.870 0.094 0.000 1.012 22 L CA -1.196 53.689 54.840 0.075 0.000 0.815 22 L CB 2.035 44.132 42.059 0.063 0.000 1.295 22 L HN 0.468 nan 8.230 nan 0.000 0.438 23 K N 0.288 120.797 120.400 0.183 0.000 2.130 23 K HA 0.307 4.627 4.320 0.000 0.000 0.268 23 K C 0.991 177.683 176.600 0.153 0.000 0.983 23 K CA -0.228 56.194 56.287 0.226 0.000 0.893 23 K CB 1.578 34.275 32.500 0.328 0.000 1.066 23 K HN 0.763 nan 8.250 nan 0.000 0.450 24 G N 2.379 111.266 108.800 0.145 0.000 2.556 24 G HA2 -0.320 3.640 3.960 0.000 0.000 0.220 24 G HA3 -0.320 3.640 3.960 0.000 0.000 0.220 24 G C 1.026 175.983 174.900 0.096 0.000 1.156 24 G CA 1.051 46.214 45.100 0.104 0.000 0.766 24 G HN 0.565 nan 8.290 nan 0.000 0.583 25 N N 0.883 119.651 118.700 0.114 0.000 2.494 25 N HA 0.001 4.741 4.740 0.000 0.000 0.182 25 N C 1.153 176.711 175.510 0.080 0.000 1.076 25 N CA 0.623 53.727 53.050 0.089 0.000 0.908 25 N CB -0.016 38.524 38.487 0.088 0.000 0.967 25 N HN 0.259 nan 8.380 nan 0.000 0.449 26 D N -0.052 120.403 120.400 0.092 0.000 2.349 26 D HA 0.025 4.665 4.640 0.000 0.000 0.224 26 D C -0.084 176.258 176.300 0.070 0.000 1.029 26 D CA 0.252 54.301 54.000 0.082 0.000 0.879 26 D CB 0.427 41.283 40.800 0.093 0.000 0.906 26 D HN 0.070 nan 8.370 nan 0.000 0.528 27 L N 0.981 122.244 121.223 0.066 0.000 2.334 27 L HA 0.401 4.741 4.340 0.000 0.000 0.276 27 L C -2.116 174.782 176.870 0.046 0.000 1.014 27 L CA -2.349 52.526 54.840 0.057 0.000 0.815 27 L CB 1.413 43.508 42.059 0.059 0.000 1.268 27 L HN -0.300 nan 8.230 nan 0.000 0.428 28 P HA 0.086 nan 4.420 nan 0.000 0.266 28 P C -0.210 177.103 177.300 0.022 0.000 1.193 28 P CA 0.022 63.140 63.100 0.030 0.000 0.770 28 P CB 0.633 32.350 31.700 0.028 0.000 0.836 29 A N 1.716 124.545 122.820 0.016 0.000 2.072 29 A HA -0.025 4.295 4.320 0.000 0.000 0.216 29 A C 0.856 178.438 177.584 -0.004 0.000 1.156 29 A CA 0.581 52.622 52.037 0.006 0.000 0.701 29 A CB -0.793 18.212 19.000 0.007 0.000 0.816 29 A HN 0.596 nan 8.150 nan 0.000 0.458 30 D N -0.395 120.005 120.400 0.000 0.000 2.342 30 D HA 0.221 4.861 4.640 0.000 0.000 0.260 30 D C 1.200 177.495 176.300 -0.008 0.000 1.278 30 D CA -0.034 53.964 54.000 -0.004 0.000 0.910 30 D CB 0.707 41.508 40.800 0.001 0.000 1.079 30 D HN 0.205 nan 8.370 nan 0.000 0.496 31 Q N 3.194 122.980 119.800 -0.023 0.000 2.118 31 Q HA -0.294 4.046 4.340 0.000 0.000 0.211 31 Q C 1.270 177.266 176.000 -0.006 0.000 0.998 31 Q CA 1.932 57.716 55.803 -0.032 0.000 0.872 31 Q CB 0.037 28.738 28.738 -0.062 0.000 0.925 31 Q HN 0.674 nan 8.270 nan 0.000 0.414 32 E N -0.595 119.602 120.200 -0.005 0.000 2.058 32 E HA -0.196 4.154 4.350 0.000 0.000 0.194 32 E C 1.996 178.602 176.600 0.011 0.000 0.997 32 E CA 1.437 57.838 56.400 0.003 0.000 0.801 32 E CB -0.319 29.381 29.700 -0.000 0.000 0.746 32 E HN 0.380 nan 8.360 nan 0.000 0.450 33 L N 1.247 122.477 121.223 0.012 0.000 2.270 33 L HA -0.017 4.323 4.340 0.000 0.000 0.210 33 L C 2.459 179.344 176.870 0.025 0.000 1.104 33 L CA 1.213 56.064 54.840 0.018 0.000 0.804 33 L CB -0.270 41.799 42.059 0.017 0.000 0.937 33 L HN -0.085 nan 8.230 nan 0.000 0.450 34 R N -0.349 120.166 120.500 0.026 0.000 2.103 34 R HA -0.205 4.135 4.340 0.000 0.000 0.242 34 R C 1.572 177.899 176.300 0.046 0.000 1.142 34 R CA 2.177 58.300 56.100 0.038 0.000 0.960 34 R CB -0.337 29.983 30.300 0.034 0.000 0.858 34 R HN 0.396 nan 8.270 nan 0.000 0.439 35 D N 0.069 120.495 120.400 0.043 0.000 2.183 35 D HA -0.078 4.562 4.640 0.000 0.000 0.203 35 D C 1.620 177.926 176.300 0.010 0.000 0.969 35 D CA 1.030 55.047 54.000 0.029 0.000 0.842 35 D CB 0.007 40.831 40.800 0.040 0.000 0.957 35 D HN 0.314 nan 8.370 nan 0.000 0.484 36 K N 0.311 120.722 120.400 0.019 0.000 2.148 36 K HA -0.050 4.270 4.320 0.000 0.000 0.204 36 K C 2.054 178.675 176.600 0.035 0.000 1.050 36 K CA 0.509 56.808 56.287 0.020 0.000 0.942 36 K CB 0.130 32.642 32.500 0.020 0.000 0.724 36 K HN 0.007 nan 8.250 nan 0.000 0.446 37 V N 1.561 121.502 119.914 0.044 0.000 2.323 37 V HA -0.224 3.896 4.120 0.000 0.000 0.244 37 V C 2.146 178.294 176.094 0.090 0.000 1.041 37 V CA 1.495 63.833 62.300 0.062 0.000 1.025 37 V CB -0.360 31.499 31.823 0.060 0.000 0.656 37 V HN 0.232 nan 8.190 nan 0.000 0.451 38 I N -0.181 120.436 120.570 0.078 0.000 2.127 38 I HA -0.301 3.869 4.170 0.000 0.000 0.241 38 I C 2.384 178.590 176.117 0.149 0.000 1.075 38 I CA 1.811 63.178 61.300 0.112 0.000 1.334 38 I CB -0.422 37.559 38.000 -0.032 0.000 1.040 38 I HN 0.233 nan 8.210 nan 0.000 0.405 39 L N -0.142 121.097 121.223 0.025 0.000 2.081 39 L HA -0.242 4.098 4.340 0.000 0.000 0.212 39 L C 2.785 179.721 176.870 0.111 0.000 1.080 39 L CA 1.212 56.070 54.840 0.030 0.000 0.754 39 L CB -0.643 41.409 42.059 -0.011 0.000 0.893 39 L HN 0.227 nan 8.230 nan 0.000 0.433 40 R N 0.126 120.687 120.500 0.102 0.000 2.073 40 R HA -0.037 4.303 4.340 0.000 0.000 0.229 40 R C 2.229 178.601 176.300 0.121 0.000 1.120 40 R CA 1.299 57.458 56.100 0.098 0.000 0.967 40 R CB -0.591 29.755 30.300 0.076 0.000 0.862 40 R HN 0.386 nan 8.270 nan 0.000 0.436 41 I N 0.063 120.723 120.570 0.150 0.000 2.194 41 I HA -0.300 3.870 4.170 0.000 0.000 0.246 41 I C 1.862 178.010 176.117 0.051 0.000 1.093 41 I CA 1.560 62.925 61.300 0.108 0.000 1.355 41 I CB -0.288 37.785 38.000 0.121 0.000 1.046 41 I HN 0.011 nan 8.210 nan 0.000 0.413 42 F N 0.256 120.207 119.950 0.001 0.000 2.335 42 F HA 0.160 4.687 4.527 0.000 0.000 0.296 42 F C 1.924 177.726 175.800 0.003 0.000 1.091 42 F CA 1.021 59.019 58.000 -0.005 0.000 1.399 42 F CB -0.291 38.692 39.000 -0.029 0.000 1.067 42 F HN 0.183 nan 8.300 nan 0.000 0.520 43 G N -0.025 108.882 108.800 0.179 0.000 2.138 43 G HA2 -0.204 3.756 3.960 0.000 0.000 0.193 43 G HA3 -0.204 3.756 3.960 0.000 0.000 0.193 43 G C 0.024 174.975 174.900 0.085 0.000 0.998 43 G CA 0.035 45.197 45.100 0.103 0.000 0.668 43 G HN 0.234 nan 8.290 nan 0.000 0.516 44 S N 1.601 117.352 115.700 0.086 0.000 2.565 44 S HA 0.745 5.215 4.470 0.000 0.000 0.290 44 S C -2.211 172.401 174.600 0.021 0.000 1.150 44 S CA -1.013 57.210 58.200 0.039 0.000 1.058 44 S CB 2.266 65.469 63.200 0.007 0.000 1.032 44 S HN 0.315 nan 8.310 nan 0.000 0.510 45 P HA 0.578 nan 4.420 nan 0.000 0.290 45 P C -1.327 175.981 177.300 0.013 0.000 1.276 45 P CA -0.228 62.874 63.100 0.005 0.000 0.808 45 P CB 0.683 32.381 31.700 -0.004 0.000 0.966 46 D N 1.634 122.044 120.400 0.015 0.000 2.530 46 D HA -0.000 4.640 4.640 0.000 0.000 0.193 46 D C 0.792 177.104 176.300 0.019 0.000 1.243 46 D CA -0.455 53.556 54.000 0.018 0.000 0.803 46 D CB 0.881 41.696 40.800 0.025 0.000 1.955 46 D HN -0.069 nan 8.370 nan 0.000 0.529 47 V N 4.217 124.139 119.914 0.014 0.000 2.380 47 V HA -0.207 3.913 4.120 0.000 0.000 0.251 47 V C 2.212 178.317 176.094 0.019 0.000 1.063 47 V CA 1.773 64.081 62.300 0.014 0.000 1.055 47 V CB -0.410 31.419 31.823 0.010 0.000 0.657 47 V HN 0.572 nan 8.190 nan 0.000 0.455 48 R N -1.154 119.358 120.500 0.020 0.000 2.290 48 R HA 0.141 4.481 4.340 0.000 0.000 0.197 48 R C 0.665 176.983 176.300 0.029 0.000 0.913 48 R CA -0.072 56.041 56.100 0.023 0.000 1.040 48 R CB 0.049 30.360 30.300 0.018 0.000 0.992 48 R HN 0.546 nan 8.270 nan 0.000 0.500 49 Q N 0.268 120.089 119.800 0.036 0.000 2.395 49 Q HA -0.218 4.122 4.340 0.000 0.000 0.326 49 Q C 0.594 176.617 176.000 0.038 0.000 1.302 49 Q CA 0.209 56.041 55.803 0.047 0.000 0.949 49 Q CB -0.968 27.810 28.738 0.067 0.000 1.204 49 Q HN 0.326 nan 8.270 nan 0.000 0.444 50 I N -0.290 120.299 120.570 0.031 0.000 2.716 50 I HA -0.070 4.100 4.170 0.000 0.000 0.259 50 I C 1.120 177.251 176.117 0.025 0.000 1.172 50 I CA 1.107 62.422 61.300 0.024 0.000 1.478 50 I CB 0.410 38.421 38.000 0.019 0.000 1.104 50 I HN 0.137 nan 8.210 nan 0.000 0.439 51 D N 0.585 121.003 120.400 0.030 0.000 2.722 51 D HA 0.372 5.012 4.640 0.000 0.000 0.239 51 D C 0.162 176.487 176.300 0.042 0.000 1.249 51 D CA 0.193 54.212 54.000 0.032 0.000 0.830 51 D CB -0.211 40.607 40.800 0.031 0.000 1.025 51 D HN 0.335 nan 8.370 nan 0.000 0.486 52 G N -1.149 107.674 108.800 0.037 0.000 2.619 52 G HA2 0.220 4.180 3.960 0.000 0.000 0.305 52 G HA3 0.220 4.180 3.960 0.000 0.000 0.305 52 G C 0.243 175.141 174.900 -0.003 0.000 1.330 52 G CA -0.560 44.559 45.100 0.032 0.000 0.789 52 G HN 0.119 nan 8.290 nan 0.000 0.487 53 L N 0.406 121.590 121.223 -0.065 0.000 2.375 53 L HA 0.301 4.641 4.340 0.000 0.000 0.215 53 L C 1.913 178.713 176.870 -0.117 0.000 1.108 53 L CA 0.783 55.556 54.840 -0.111 0.000 0.830 53 L CB -0.146 41.788 42.059 -0.208 0.000 0.959 53 L HN 0.607 nan 8.230 nan 0.000 0.457 54 A N -0.271 122.487 122.820 -0.104 0.000 2.332 54 A HA 0.435 4.755 4.320 0.000 0.000 0.258 54 A C 1.060 178.661 177.584 0.029 0.000 1.087 54 A CA 0.290 52.315 52.037 -0.019 0.000 0.802 54 A CB 0.381 19.478 19.000 0.162 0.000 1.042 54 A HN 0.265 nan 8.150 nan 0.000 0.489 55 G N -0.406 108.421 108.800 0.045 0.000 3.448 55 G HA2 0.511 4.471 3.960 0.000 0.000 0.261 55 G HA3 0.511 4.471 3.960 0.000 0.000 0.261 55 G C 0.791 175.719 174.900 0.047 0.000 1.173 55 G CA 0.779 45.903 45.100 0.040 0.000 0.835 55 G HN 2.261 nan 8.290 nan 0.000 0.534 56 A N -0.299 122.555 122.820 0.058 0.000 2.872 56 A HA -0.176 4.144 4.320 0.000 0.000 0.273 56 A C 0.094 177.705 177.584 0.045 0.000 1.442 56 A CA 1.414 53.480 52.037 0.049 0.000 0.801 56 A CB -2.046 16.976 19.000 0.037 0.000 1.031 56 A HN 0.650 nan 8.150 nan 0.000 0.582 57 D N -2.669 117.764 120.400 0.055 0.000 2.756 57 D HA 0.603 5.243 4.640 0.000 0.000 0.226 57 D C -1.971 174.368 176.300 0.065 0.000 1.186 57 D CA -1.469 52.562 54.000 0.051 0.000 0.845 57 D CB 1.395 42.223 40.800 0.047 0.000 1.610 57 D HN -0.115 nan 8.370 nan 0.000 0.465 58 P HA -0.081 nan 4.420 nan 0.000 0.223 58 P C 1.247 178.605 177.300 0.096 0.000 1.144 58 P CA 0.348 63.493 63.100 0.075 0.000 0.783 58 P CB 0.238 31.982 31.700 0.073 0.000 0.771 59 L N -0.830 120.443 121.223 0.085 0.000 2.291 59 L HA -0.005 4.335 4.340 0.000 0.000 0.214 59 L C 1.296 178.226 176.870 0.101 0.000 1.120 59 L CA 2.088 56.981 54.840 0.087 0.000 0.799 59 L CB -1.608 40.490 42.059 0.065 0.000 0.925 59 L HN 0.163 nan 8.230 nan 0.000 0.446 60 T N -5.870 108.745 114.554 0.101 0.000 3.415 60 T HA 0.193 4.543 4.350 0.000 0.000 0.282 60 T C 0.646 175.432 174.700 0.142 0.000 1.007 60 T CA -0.094 62.069 62.100 0.104 0.000 0.958 60 T CB 0.117 69.028 68.868 0.072 0.000 1.171 60 T HN -0.014 nan 8.240 nan 0.000 0.500 61 S N 0.799 116.608 115.700 0.183 0.000 2.694 61 S HA 0.362 4.832 4.470 0.000 0.000 0.232 61 S C -0.621 174.117 174.600 0.229 0.000 1.017 61 S CA -0.666 57.698 58.200 0.273 0.000 1.139 61 S CB -0.143 63.157 63.200 0.167 0.000 1.247 61 S HN 0.486 nan 8.310 nan 0.000 0.452 62 K N 1.245 121.819 120.400 0.290 0.000 2.270 62 K HA 0.570 4.890 4.320 0.000 0.000 0.255 62 K C -1.238 175.468 176.600 0.178 0.000 0.936 62 K CA -0.867 55.514 56.287 0.157 0.000 0.809 62 K CB 2.173 34.853 32.500 0.299 0.000 1.131 62 K HN 0.214 nan 8.250 nan 0.000 0.427 63 L N 1.440 122.591 121.223 -0.120 0.000 2.331 63 L HA 0.709 5.049 4.340 0.000 0.000 0.275 63 L C -1.354 175.383 176.870 -0.222 0.000 1.022 63 L CA -0.210 54.584 54.840 -0.077 0.000 0.812 63 L CB 1.796 43.734 42.059 -0.201 0.000 1.257 63 L HN 0.801 nan 8.230 nan 0.000 0.435 64 A N 5.967 128.598 122.820 -0.314 0.000 2.357 64 A HA 0.724 5.044 4.320 0.000 0.000 0.295 64 A C -1.082 176.345 177.584 -0.262 0.000 1.121 64 A CA -0.352 51.467 52.037 -0.363 0.000 0.742 64 A CB 0.530 18.880 19.000 -1.084 0.000 1.181 64 A HN 0.639 nan 8.150 nan 0.000 0.454 65 I N 4.307 124.820 120.570 -0.095 0.000 2.330 65 I HA 0.340 4.510 4.170 0.000 0.000 0.289 65 I C -0.584 175.519 176.117 -0.023 0.000 1.001 65 I CA -0.476 60.794 61.300 -0.049 0.000 1.193 65 I CB 1.187 39.187 38.000 -0.000 0.000 1.345 65 I HN 0.423 nan 8.210 nan 0.000 0.461 66 I N 5.046 125.578 120.570 -0.062 0.000 2.412 66 I HA 0.711 4.881 4.170 0.000 0.000 0.296 66 I C 0.604 176.691 176.117 -0.050 0.000 0.987 66 I CA -0.131 61.117 61.300 -0.088 0.000 1.180 66 I CB 1.210 39.088 38.000 -0.205 0.000 1.340 66 I HN 0.685 nan 8.210 nan 0.000 0.455 67 G N 5.800 114.558 108.800 -0.071 0.000 2.749 67 G HA2 0.659 4.619 3.960 0.000 0.000 0.300 67 G HA3 0.659 4.619 3.960 0.000 0.000 0.300 67 G C -3.239 171.721 174.900 0.101 0.000 1.352 67 G CA -1.077 44.060 45.100 0.062 0.000 0.789 67 G HN 0.278 nan 8.290 nan 0.000 0.509 68 P HA 0.222 nan 4.420 nan 0.000 0.268 68 P C 0.120 177.523 177.300 0.171 0.000 1.208 68 P CA -0.029 63.225 63.100 0.257 0.000 0.777 68 P CB 0.921 32.748 31.700 0.212 0.000 0.875 69 S N 0.856 116.658 115.700 0.169 0.000 2.549 69 S HA 0.184 4.654 4.470 0.000 0.000 0.279 69 S C 0.800 175.488 174.600 0.147 0.000 1.321 69 S CA 0.040 58.339 58.200 0.165 0.000 1.054 69 S CB -0.498 62.789 63.200 0.146 0.000 0.899 69 S HN 0.556 nan 8.310 nan 0.000 0.497 70 T N 1.885 116.547 114.554 0.181 0.000 3.243 70 T HA 0.285 4.635 4.350 0.000 0.000 0.264 70 T C -0.077 174.624 174.700 0.002 0.000 1.000 70 T CA -0.313 61.849 62.100 0.104 0.000 0.901 70 T CB -0.627 68.318 68.868 0.128 0.000 1.083 70 T HN 0.783 nan 8.240 nan 0.000 0.559 71 H N 0.949 119.933 119.070 -0.144 0.000 2.667 71 H HA 0.415 4.971 4.556 0.000 0.000 0.353 71 H C -2.097 173.168 175.328 -0.104 0.000 1.072 71 H CA -2.120 53.780 56.048 -0.247 0.000 1.214 71 H CB 2.383 31.812 29.762 -0.555 0.000 1.600 71 H HN -0.220 nan 8.280 nan 0.000 0.527 72 P HA -0.138 nan 4.420 nan 0.000 0.223 72 P C 0.056 177.457 177.300 0.168 0.000 1.144 72 P CA 1.137 64.264 63.100 0.045 0.000 0.783 72 P CB 0.503 32.172 31.700 -0.052 0.000 0.771 73 D N -0.827 119.800 120.400 0.379 0.000 2.389 73 D HA 0.150 4.790 4.640 0.000 0.000 0.206 73 D C 0.957 177.317 176.300 0.101 0.000 1.055 73 D CA 0.121 54.240 54.000 0.198 0.000 0.856 73 D CB 0.332 41.241 40.800 0.182 0.000 0.957 73 D HN 0.122 nan 8.370 nan 0.000 0.509 74 A N 0.997 123.866 122.820 0.082 0.000 2.304 74 A HA 0.207 4.527 4.320 0.000 0.000 0.301 74 A C 0.780 178.412 177.584 0.081 0.000 1.132 74 A CA -0.431 51.624 52.037 0.031 0.000 0.819 74 A CB 1.055 20.070 19.000 0.024 0.000 1.094 74 A HN -0.171 nan 8.150 nan 0.000 0.492 75 D N 0.267 120.710 120.400 0.073 0.000 2.213 75 D HA 0.091 4.731 4.640 0.000 0.000 0.205 75 D C -0.039 176.332 176.300 0.119 0.000 0.961 75 D CA 1.383 55.442 54.000 0.098 0.000 0.853 75 D CB 0.493 41.346 40.800 0.089 0.000 0.967 75 D HN 0.215 nan 8.370 nan 0.000 0.496 76 V N 0.866 120.832 119.914 0.086 0.000 2.888 76 V HA 0.142 4.262 4.120 0.000 0.000 0.309 76 V C -1.348 174.795 176.094 0.082 0.000 1.114 76 V CA -0.846 61.483 62.300 0.050 0.000 0.940 76 V CB 2.874 34.671 31.823 -0.044 0.000 1.021 76 V HN -0.190 nan 8.190 nan 0.000 0.426 77 D N 2.400 122.846 120.400 0.077 0.000 2.225 77 D HA 0.525 5.165 4.640 0.000 0.000 0.249 77 D C -1.233 175.103 176.300 0.060 0.000 1.052 77 D CA 0.431 54.479 54.000 0.080 0.000 0.909 77 D CB 1.288 42.141 40.800 0.089 0.000 1.186 77 D HN 0.488 nan 8.370 nan 0.000 0.431 78 Y N 0.191 120.417 120.300 -0.122 0.000 2.396 78 Y HA 0.459 5.009 4.550 0.000 0.000 0.332 78 Y C -1.567 174.276 175.900 -0.096 0.000 1.034 78 Y CA -0.683 57.350 58.100 -0.113 0.000 1.057 78 Y CB 1.395 39.795 38.460 -0.099 0.000 1.220 78 Y HN 0.201 nan 8.280 nan 0.000 0.440 79 T N 7.942 122.295 114.554 -0.335 0.000 2.792 79 T HA 0.431 4.781 4.350 0.000 0.000 0.280 79 T C -1.401 173.109 174.700 -0.317 0.000 0.990 79 T CA -0.355 61.532 62.100 -0.354 0.000 0.960 79 T CB 0.605 69.405 68.868 -0.113 0.000 0.939 79 T HN 0.529 nan 8.240 nan 0.000 0.439 80 F N 2.722 122.377 119.950 -0.493 0.000 2.432 80 F HA 0.796 5.323 4.527 0.000 0.000 0.329 80 F C -0.549 175.133 175.800 -0.197 0.000 1.076 80 F CA -0.867 56.959 58.000 -0.290 0.000 1.018 80 F CB 0.894 39.739 39.000 -0.259 0.000 1.201 80 F HN 0.661 nan 8.300 nan 0.000 0.489 81 A N 4.181 125.993 122.820 -1.678 0.000 2.517 81 A HA 0.522 4.842 4.320 0.000 0.000 0.297 81 A C -1.757 174.899 177.584 -1.546 0.000 1.050 81 A CA -0.709 50.434 52.037 -1.491 0.000 0.694 81 A CB 1.481 19.733 19.000 -1.247 0.000 1.277 81 A HN 0.729 nan 8.150 nan 0.000 0.400 82 Q N 1.373 120.584 119.800 -0.981 0.000 2.303 82 Q HA 0.560 4.900 4.340 0.000 0.000 0.257 82 Q C -1.243 174.481 176.000 -0.461 0.000 0.941 82 Q CA -0.155 55.369 55.803 -0.465 0.000 0.931 82 Q CB 1.248 29.930 28.738 -0.092 0.000 1.215 82 Q HN 0.607 nan 8.270 nan 0.000 0.437 83 V N 3.975 123.600 119.914 -0.482 0.000 2.364 83 V HA 0.290 4.410 4.120 0.000 0.000 0.272 83 V C 0.243 176.170 176.094 -0.278 0.000 1.036 83 V CA -0.676 61.303 62.300 -0.535 0.000 0.880 83 V CB 0.984 32.185 31.823 -1.037 0.000 0.991 83 V HN 0.896 nan 8.190 nan 0.000 0.460 84 S N 4.353 119.928 115.700 -0.208 0.000 2.558 84 S HA 0.213 4.683 4.470 0.000 0.000 0.288 84 S C 1.059 175.615 174.600 -0.074 0.000 1.318 84 S CA -0.121 58.012 58.200 -0.112 0.000 1.056 84 S CB 0.296 63.439 63.200 -0.094 0.000 0.853 84 S HN 0.516 nan 8.310 nan 0.000 0.505 85 I N 3.134 123.685 120.570 -0.032 0.000 2.429 85 I HA -0.044 4.126 4.170 0.000 0.000 0.247 85 I C 2.452 178.567 176.117 -0.003 0.000 1.099 85 I CA 1.108 62.408 61.300 -0.001 0.000 1.422 85 I CB -0.623 37.386 38.000 0.014 0.000 1.112 85 I HN 0.823 nan 8.210 nan 0.000 0.430 86 T N -3.005 111.543 114.554 -0.010 0.000 3.067 86 T HA 0.132 4.482 4.350 0.000 0.000 0.257 86 T C 0.277 174.968 174.700 -0.015 0.000 1.105 86 T CA 0.147 62.241 62.100 -0.009 0.000 1.104 86 T CB -0.205 68.657 68.868 -0.009 0.000 0.925 86 T HN 0.092 nan 8.240 nan 0.000 0.498 87 D N 0.374 120.758 120.400 -0.026 0.000 2.450 87 D HA 0.669 5.309 4.640 0.000 0.000 0.238 87 D C -0.557 175.719 176.300 -0.039 0.000 1.020 87 D CA -0.651 53.331 54.000 -0.030 0.000 1.010 87 D CB 1.466 42.246 40.800 -0.034 0.000 1.342 87 D HN 0.136 nan 8.370 nan 0.000 0.530 88 A N 0.796 123.595 122.820 -0.035 0.000 3.260 88 A HA 0.476 4.796 4.320 0.000 0.000 0.268 88 A C -0.721 176.831 177.584 -0.053 0.000 1.491 88 A CA -0.262 51.751 52.037 -0.040 0.000 1.181 88 A CB -0.480 18.506 19.000 -0.023 0.000 1.137 88 A HN 0.245 nan 8.150 nan 0.000 0.642 89 V N 0.410 120.277 119.914 -0.079 0.000 2.604 89 V HA 0.360 4.480 4.120 0.000 0.000 0.305 89 V C -0.384 175.611 176.094 -0.166 0.000 1.043 89 V CA -0.577 61.667 62.300 -0.093 0.000 0.888 89 V CB 1.970 33.745 31.823 -0.079 0.000 0.995 89 V HN 0.193 nan 8.190 nan 0.000 0.429 90 V N 3.128 122.933 119.914 -0.181 0.000 2.293 90 V HA 0.338 4.458 4.120 0.000 0.000 0.275 90 V C -0.429 175.442 176.094 -0.371 0.000 1.021 90 V CA -0.429 61.658 62.300 -0.355 0.000 0.815 90 V CB 1.372 32.978 31.823 -0.362 0.000 1.025 90 V HN 0.905 nan 8.190 nan 0.000 0.448 91 D N 3.539 123.705 120.400 -0.389 0.000 2.380 91 D HA 0.241 4.881 4.640 0.000 0.000 0.230 91 D C -0.095 176.015 176.300 -0.318 0.000 1.154 91 D CA -0.212 53.644 54.000 -0.240 0.000 0.859 91 D CB 0.772 41.487 40.800 -0.141 0.000 1.045 91 D HN 0.511 nan 8.370 nan 0.000 0.495 92 Y N 2.905 123.124 120.300 -0.135 0.000 2.645 92 Y HA 0.186 4.736 4.550 -0.000 0.000 0.307 92 Y C 1.696 177.569 175.900 -0.045 0.000 1.151 92 Y CA -0.578 57.441 58.100 -0.135 0.000 1.291 92 Y CB -0.135 38.246 38.460 -0.133 0.000 1.135 92 Y HN 0.342 nan 8.280 nan 0.000 0.523 93 N N 0.419 119.183 118.700 0.107 0.000 2.054 93 N HA -0.065 4.675 4.740 0.000 0.000 0.193 93 N C 1.470 177.043 175.510 0.104 0.000 1.066 93 N CA 1.293 54.404 53.050 0.101 0.000 0.853 93 N CB -0.606 37.931 38.487 0.082 0.000 1.048 93 N HN 0.443 nan 8.380 nan 0.000 0.431 94 G N -0.330 108.549 108.800 0.131 0.000 2.582 94 G HA2 0.196 4.156 3.960 0.000 0.000 0.232 94 G HA3 0.196 4.156 3.960 0.000 0.000 0.232 94 G C -0.039 174.922 174.900 0.103 0.000 1.458 94 G CA -0.276 44.871 45.100 0.079 0.000 1.062 94 G HN 0.412 nan 8.290 nan 0.000 0.566 95 N N -3.178 115.504 118.700 -0.030 0.000 2.741 95 N HA 0.479 5.219 4.740 0.000 0.000 0.310 95 N C -1.646 173.578 175.510 -0.476 0.000 1.295 95 N CA -0.753 52.191 53.050 -0.178 0.000 0.893 95 N CB 2.072 40.496 38.487 -0.104 0.000 1.247 95 N HN 0.536 nan 8.380 nan 0.000 0.596 96 C N 0.458 119.328 119.300 -0.717 0.000 2.446 96 C HA 0.564 5.024 4.460 0.000 0.000 0.329 96 C C 1.489 176.339 174.990 -0.234 0.000 1.166 96 C CA -0.337 58.318 59.018 -0.606 0.000 1.341 96 C CB 0.154 27.243 27.740 -1.085 0.000 1.970 96 C HN 0.938 nan 8.230 nan 0.000 0.452 97 G N 3.777 112.516 108.800 -0.102 0.000 2.408 97 G HA2 -0.136 3.824 3.960 0.000 0.000 0.217 97 G HA3 -0.136 3.824 3.960 0.000 0.000 0.217 97 G C 1.393 176.354 174.900 0.101 0.000 1.150 97 G CA 0.716 45.865 45.100 0.083 0.000 0.776 97 G HN 0.746 nan 8.290 nan 0.000 0.542 98 N N 0.785 119.488 118.700 0.005 0.000 2.039 98 N HA -0.070 4.671 4.740 0.000 0.000 0.193 98 N C 2.236 177.774 175.510 0.047 0.000 1.044 98 N CA 0.730 53.799 53.050 0.032 0.000 0.847 98 N CB -0.309 38.188 38.487 0.017 0.000 1.030 98 N HN 0.125 nan 8.380 nan 0.000 0.422 99 I N 1.532 122.119 120.570 0.029 0.000 2.264 99 I HA -0.237 3.933 4.170 0.000 0.000 0.248 99 I C 2.171 178.287 176.117 -0.002 0.000 1.111 99 I CA 1.146 62.493 61.300 0.079 0.000 1.382 99 I CB -1.242 36.820 38.000 0.105 0.000 1.060 99 I HN 0.179 nan 8.210 nan 0.000 0.418 100 S N 1.380 117.029 115.700 -0.085 0.000 2.465 100 S HA -0.108 4.362 4.470 0.000 0.000 0.241 100 S C 2.162 176.669 174.600 -0.154 0.000 1.000 100 S CA 0.911 58.950 58.200 -0.267 0.000 0.964 100 S CB -0.478 62.660 63.200 -0.103 0.000 0.763 100 S HN 0.430 nan 8.310 nan 0.000 0.512 101 A N 1.616 124.418 122.820 -0.031 0.000 2.015 101 A HA 0.276 4.596 4.320 0.000 0.000 0.219 101 A C 2.267 179.841 177.584 -0.017 0.000 1.163 101 A CA 1.219 53.248 52.037 -0.012 0.000 0.646 101 A CB -1.402 17.616 19.000 0.031 0.000 0.806 101 A HN 0.660 nan 8.150 nan 0.000 0.448 102 G N -1.070 107.750 108.800 0.034 0.000 2.650 102 G HA2 0.127 4.087 3.960 0.000 0.000 0.214 102 G HA3 0.127 4.087 3.960 0.000 0.000 0.214 102 G C 1.267 176.124 174.900 -0.072 0.000 1.136 102 G CA 0.894 45.962 45.100 -0.053 0.000 0.789 102 G HN 0.279 nan 8.290 nan 0.000 0.536 103 V N 1.375 121.282 119.914 -0.011 0.000 2.379 103 V HA -0.014 4.106 4.120 0.000 0.000 0.245 103 V C 3.083 179.180 176.094 0.004 0.000 1.044 103 V CA 1.941 64.224 62.300 -0.028 0.000 1.036 103 V CB -0.823 30.817 31.823 -0.304 0.000 0.664 103 V HN 0.376 nan 8.190 nan 0.000 0.453 104 G N 0.828 109.605 108.800 -0.038 0.000 2.480 104 G HA2 -0.189 3.772 3.960 0.000 0.000 0.216 104 G HA3 -0.189 3.772 3.960 0.000 0.000 0.216 104 G C -0.190 174.716 174.900 0.011 0.000 1.200 104 G CA 1.173 46.265 45.100 -0.013 0.000 0.782 104 G HN 0.497 nan 8.290 nan 0.000 0.554 105 P HA -0.141 nan 4.420 nan 0.000 0.216 105 P C 1.553 178.849 177.300 -0.006 0.000 1.150 105 P CA 0.762 63.849 63.100 -0.021 0.000 0.843 105 P CB -0.129 31.540 31.700 -0.051 0.000 0.787 106 F N 0.634 120.489 119.950 -0.158 0.000 2.102 106 F HA -0.149 4.378 4.527 0.000 0.000 0.298 106 F C 2.247 178.040 175.800 -0.013 0.000 1.105 106 F CA 1.644 59.560 58.000 -0.140 0.000 1.239 106 F CB -0.826 38.052 39.000 -0.203 0.000 0.991 106 F HN -0.141 nan 8.300 nan 0.000 0.474 107 A N 0.497 123.434 122.820 0.196 0.000 1.940 107 A HA -0.175 4.145 4.320 0.000 0.000 0.219 107 A C 2.257 179.915 177.584 0.122 0.000 1.176 107 A CA 2.069 54.212 52.037 0.176 0.000 0.631 107 A CB -1.183 17.891 19.000 0.124 0.000 0.814 107 A HN 0.534 nan 8.150 nan 0.000 0.446 108 I N -0.452 120.142 120.570 0.040 0.000 2.233 108 I HA -0.175 3.995 4.170 0.000 0.000 0.243 108 I C 1.739 177.834 176.117 -0.037 0.000 1.093 108 I CA 1.384 62.691 61.300 0.012 0.000 1.380 108 I CB -0.350 37.650 38.000 -0.000 0.000 1.067 108 I HN 0.191 nan 8.210 nan 0.000 0.413 109 D N 0.603 120.948 120.400 -0.093 0.000 2.178 109 D HA -0.140 4.500 4.640 0.000 0.000 0.202 109 D C 1.883 178.078 176.300 -0.174 0.000 0.974 109 D CA 0.942 54.861 54.000 -0.136 0.000 0.841 109 D CB -0.169 40.534 40.800 -0.161 0.000 0.953 109 D HN 0.264 nan 8.370 nan 0.000 0.478 110 E N -0.053 120.014 120.200 -0.221 0.000 2.489 110 E HA 0.071 4.421 4.350 0.000 0.000 0.193 110 E C 0.290 176.829 176.600 -0.102 0.000 1.057 110 E CA 0.067 56.358 56.400 -0.182 0.000 0.866 110 E CB 0.294 29.861 29.700 -0.222 0.000 0.916 110 E HN -0.026 nan 8.360 nan 0.000 0.500 111 S N -0.529 115.143 115.700 -0.047 0.000 3.382 111 S HA -0.194 4.276 4.470 0.000 0.000 0.293 111 S C 0.814 175.386 174.600 -0.048 0.000 1.262 111 S CA 0.573 58.742 58.200 -0.052 0.000 0.969 111 S CB -2.079 61.062 63.200 -0.098 0.000 1.136 111 S HN 0.295 nan 8.310 nan 0.000 0.635 112 F N 0.887 120.824 119.950 -0.022 0.000 2.216 112 F HA -0.020 4.507 4.527 0.000 0.000 0.300 112 F C 1.261 177.074 175.800 0.023 0.000 1.085 112 F CA 1.255 59.267 58.000 0.021 0.000 1.326 112 F CB 0.229 39.267 39.000 0.063 0.000 1.027 112 F HN 0.206 nan 8.300 nan 0.000 0.497 113 V N -0.167 119.861 119.914 0.190 0.000 2.656 113 V HA 0.200 4.320 4.120 0.000 0.000 0.307 113 V C -0.195 175.934 176.094 0.057 0.000 1.051 113 V CA -1.694 60.672 62.300 0.110 0.000 0.893 113 V CB 1.807 33.689 31.823 0.098 0.000 0.999 113 V HN -0.140 nan 8.190 nan 0.000 0.426 114 K N 3.156 123.580 120.400 0.039 0.000 2.412 114 K HA 0.508 4.828 4.320 0.000 0.000 0.284 114 K C 0.313 176.922 176.600 0.015 0.000 1.046 114 K CA -0.127 56.171 56.287 0.019 0.000 0.999 114 K CB 0.678 33.188 32.500 0.015 0.000 0.941 114 K HN 0.942 nan 8.250 nan 0.000 0.474 115 A N 3.861 126.684 122.820 0.005 0.000 2.488 115 A HA 0.284 4.604 4.320 0.000 0.000 0.249 115 A C -0.608 176.977 177.584 0.002 0.000 1.083 115 A CA -0.394 51.644 52.037 0.001 0.000 0.768 115 A CB 0.431 19.427 19.000 -0.007 0.000 1.017 115 A HN 0.498 nan 8.150 nan 0.000 0.496 116 V N 3.767 123.683 119.914 0.003 0.000 2.531 116 V HA 0.290 4.410 4.120 0.000 0.000 0.301 116 V C 0.125 176.219 176.094 0.000 0.000 1.034 116 V CA -0.650 61.652 62.300 0.002 0.000 0.865 116 V CB 1.628 33.455 31.823 0.006 0.000 0.995 116 V HN 1.049 nan 8.190 nan 0.000 0.424 117 E N 4.185 124.384 120.200 -0.001 0.000 2.314 117 E HA 0.357 4.707 4.350 0.000 0.000 0.262 117 E C -1.290 175.309 176.600 -0.002 0.000 1.093 117 E CA -1.247 55.152 56.400 -0.003 0.000 0.908 117 E CB 0.801 30.498 29.700 -0.004 0.000 1.091 117 E HN 0.543 nan 8.360 nan 0.000 0.425 118 P HA -0.281 nan 4.420 nan 0.000 0.234 118 P C -0.191 177.108 177.300 -0.002 0.000 0.687 118 P CA 1.988 65.087 63.100 -0.002 0.000 1.135 118 P CB -0.340 31.359 31.700 -0.002 0.000 0.623 119 M N -3.742 115.858 119.600 -0.000 0.000 2.446 119 M HA 0.652 5.132 4.480 0.000 0.000 0.294 119 M C -1.264 175.039 176.300 0.004 0.000 1.158 119 M CA -0.217 55.084 55.300 0.001 0.000 0.899 119 M CB 2.409 35.010 32.600 0.001 0.000 1.687 119 M HN -0.263 nan 8.290 nan 0.000 0.455 120 T N 2.278 116.835 114.554 0.006 0.000 2.792 120 T HA 0.545 4.895 4.350 0.000 0.000 0.280 120 T C -0.887 173.823 174.700 0.017 0.000 0.990 120 T CA -0.599 61.508 62.100 0.012 0.000 0.960 120 T CB 1.018 69.893 68.868 0.012 0.000 0.939 120 T HN 0.794 nan 8.240 nan 0.000 0.439 121 R N 3.154 123.668 120.500 0.023 0.000 2.210 121 R HA 0.512 4.852 4.340 0.000 0.000 0.338 121 R C -1.242 175.087 176.300 0.048 0.000 1.062 121 R CA -0.332 55.790 56.100 0.036 0.000 0.902 121 R CB 0.206 30.527 30.300 0.036 0.000 1.050 121 R HN 0.392 nan 8.270 nan 0.000 0.461 122 V N 5.887 125.827 119.914 0.043 0.000 2.384 122 V HA 0.238 4.358 4.120 0.000 0.000 0.287 122 V C -0.235 175.877 176.094 0.029 0.000 1.020 122 V CA -0.975 61.346 62.300 0.036 0.000 0.850 122 V CB 1.228 33.061 31.823 0.017 0.000 0.987 122 V HN 0.914 nan 8.190 nan 0.000 0.436 123 C N 7.734 127.055 119.300 0.034 0.000 2.273 123 C HA 0.692 5.152 4.460 0.000 0.000 0.328 123 C C -0.070 174.869 174.990 -0.084 0.000 1.275 123 C CA -0.520 58.475 59.018 -0.039 0.000 1.704 123 C CB -1.152 26.615 27.740 0.045 0.000 2.326 123 C HN 0.792 nan 8.230 nan 0.000 0.517 124 I N 6.032 126.506 120.570 -0.160 0.000 2.339 124 I HA 0.248 4.418 4.170 0.000 0.000 0.290 124 I C -0.110 175.974 176.117 -0.056 0.000 0.994 124 I CA -0.235 61.018 61.300 -0.079 0.000 1.191 124 I CB 0.890 38.834 38.000 -0.093 0.000 1.343 124 I HN 0.707 nan 8.210 nan 0.000 0.458 125 H N 6.345 125.365 119.070 -0.084 0.000 2.782 125 H HA 0.266 4.822 4.556 0.000 0.000 0.285 125 H C -0.342 174.980 175.328 -0.009 0.000 1.093 125 H CA -0.527 55.467 56.048 -0.090 0.000 1.410 125 H CB 0.396 30.128 29.762 -0.050 0.000 1.439 125 H HN 0.518 nan 8.280 nan 0.000 0.469 126 N N 3.185 121.765 118.700 -0.201 0.000 2.470 126 N HA 0.016 4.756 4.740 0.000 0.000 0.268 126 N C 0.683 175.877 175.510 -0.527 0.000 1.136 126 N CA 0.342 53.218 53.050 -0.289 0.000 0.961 126 N CB 1.011 39.416 38.487 -0.138 0.000 1.067 126 N HN 0.681 nan 8.380 nan 0.000 0.468 127 T N 2.086 116.344 114.554 -0.494 0.000 2.937 127 T HA 0.038 4.388 4.350 0.000 0.000 0.260 127 T C 1.182 175.747 174.700 -0.225 0.000 1.051 127 T CA 0.734 62.593 62.100 -0.403 0.000 1.141 127 T CB -0.119 68.573 68.868 -0.292 0.000 0.879 127 T HN 0.572 nan 8.240 nan 0.000 0.459 128 N N 0.403 118.987 118.700 -0.194 0.000 2.453 128 N HA -0.039 4.701 4.740 0.000 0.000 0.183 128 N C 1.194 176.666 175.510 -0.063 0.000 1.041 128 N CA 0.986 53.981 53.050 -0.093 0.000 0.900 128 N CB 0.135 38.598 38.487 -0.040 0.000 0.961 128 N HN 0.278 nan 8.380 nan 0.000 0.443 129 T N -1.788 112.719 114.554 -0.078 0.000 3.010 129 T HA 0.220 4.570 4.350 0.000 0.000 0.253 129 T C 1.106 175.803 174.700 -0.004 0.000 0.939 129 T CA 0.619 62.696 62.100 -0.040 0.000 0.910 129 T CB 0.706 69.545 68.868 -0.048 0.000 1.226 129 T HN 0.313 nan 8.240 nan 0.000 0.508 130 G N 2.225 111.026 108.800 0.002 0.000 2.179 130 G HA2 -0.221 3.739 3.960 0.000 0.000 0.260 130 G HA3 -0.221 3.739 3.960 0.000 0.000 0.260 130 G C 0.095 175.097 174.900 0.170 0.000 0.977 130 G CA 0.267 45.454 45.100 0.145 0.000 0.641 130 G HN 0.394 nan 8.290 nan 0.000 0.533 131 K N 0.187 120.624 120.400 0.062 0.000 2.095 131 K HA 0.690 5.010 4.320 0.000 0.000 0.252 131 K C 0.743 177.333 176.600 -0.016 0.000 0.977 131 K CA -0.653 55.653 56.287 0.031 0.000 0.900 131 K CB 1.308 33.815 32.500 0.011 0.000 1.060 131 K HN 0.282 nan 8.250 nan 0.000 0.449 132 L N 2.413 123.560 121.223 -0.125 0.000 2.357 132 L HA 0.490 4.830 4.340 0.000 0.000 0.273 132 L C 0.068 176.663 176.870 -0.458 0.000 1.080 132 L CA -0.796 53.849 54.840 -0.325 0.000 0.803 132 L CB 0.367 42.133 42.059 -0.489 0.000 1.174 132 L HN 0.224 nan 8.230 nan 0.000 0.443 133 L N 1.954 122.848 121.223 -0.549 0.000 2.354 133 L HA 0.507 4.847 4.340 0.000 0.000 0.269 133 L C -1.336 175.102 176.870 -0.719 0.000 1.005 133 L CA -0.798 53.692 54.840 -0.583 0.000 0.819 133 L CB 1.845 43.646 42.059 -0.431 0.000 1.311 133 L HN 0.391 nan 8.230 nan 0.000 0.423 134 Y N 0.878 121.063 120.300 -0.192 0.000 2.328 134 Y HA 0.650 5.200 4.550 0.000 0.000 0.337 134 Y C 0.304 176.117 175.900 -0.145 0.000 0.966 134 Y CA -0.695 57.327 58.100 -0.131 0.000 1.136 134 Y CB 1.912 40.315 38.460 -0.094 0.000 1.170 134 Y HN 0.602 nan 8.280 nan 0.000 0.470 135 A N 3.062 125.887 122.820 0.008 0.000 2.330 135 A HA 0.636 4.956 4.320 0.000 0.000 0.327 135 A C -0.614 176.977 177.584 0.012 0.000 1.155 135 A CA -0.810 51.214 52.037 -0.022 0.000 0.803 135 A CB 0.761 19.728 19.000 -0.055 0.000 1.208 135 A HN 0.790 nan 8.150 nan 0.000 0.477 136 E N 1.791 121.994 120.200 0.004 0.000 2.149 136 E HA 0.424 4.774 4.350 0.000 0.000 0.255 136 E C -1.324 175.277 176.600 0.002 0.000 0.888 136 E CA -0.353 56.052 56.400 0.008 0.000 0.742 136 E CB 1.732 31.437 29.700 0.008 0.000 1.164 136 E HN 0.412 nan 8.360 nan 0.000 0.422 137 V N 3.293 123.207 119.914 0.001 0.000 2.398 137 V HA 0.145 4.265 4.120 0.000 0.000 0.286 137 V C 0.328 176.421 176.094 -0.002 0.000 1.026 137 V CA -0.747 61.551 62.300 -0.003 0.000 0.868 137 V CB 1.478 33.298 31.823 -0.005 0.000 0.982 137 V HN 0.609 nan 8.190 nan 0.000 0.443 138 E N 2.728 122.926 120.200 -0.003 0.000 2.366 138 E HA 0.294 4.644 4.350 0.000 0.000 0.266 138 E C -0.884 175.713 176.600 -0.006 0.000 1.015 138 E CA 0.038 56.436 56.400 -0.004 0.000 0.906 138 E CB 1.329 31.027 29.700 -0.003 0.000 0.979 138 E HN 0.437 nan 8.360 nan 0.000 0.443 139 V N 3.752 123.662 119.914 -0.006 0.000 2.735 139 V HA 0.351 4.471 4.120 0.000 0.000 0.310 139 V C -0.466 175.623 176.094 -0.009 0.000 1.061 139 V CA -0.541 61.754 62.300 -0.008 0.000 0.913 139 V CB 2.065 33.885 31.823 -0.006 0.000 1.005 139 V HN 0.685 nan 8.190 nan 0.000 0.428 140 E N 2.657 122.851 120.200 -0.011 0.000 2.287 140 E HA 0.323 4.673 4.350 0.000 0.000 0.274 140 E C -1.380 175.212 176.600 -0.013 0.000 0.896 140 E CA -0.504 55.889 56.400 -0.011 0.000 0.788 140 E CB 1.288 30.982 29.700 -0.010 0.000 1.244 140 E HN 0.793 nan 8.360 nan 0.000 0.408 141 D N 3.295 123.688 120.400 -0.012 0.000 2.699 141 D HA -0.208 4.432 4.640 0.000 0.000 0.239 141 D C 0.732 177.022 176.300 -0.017 0.000 1.136 141 D CA 1.616 55.607 54.000 -0.014 0.000 0.668 141 D CB -1.439 39.353 40.800 -0.014 0.000 1.060 141 D HN 1.000 nan 8.370 nan 0.000 0.429 142 G N -1.462 107.328 108.800 -0.017 0.000 2.179 142 G HA2 -0.378 3.582 3.960 0.000 0.000 0.260 142 G HA3 -0.378 3.582 3.960 0.000 0.000 0.260 142 G C 0.452 175.336 174.900 -0.026 0.000 0.977 142 G CA 1.063 46.151 45.100 -0.020 0.000 0.641 142 G HN 0.526 nan 8.290 nan 0.000 0.533 143 K N -0.078 120.306 120.400 -0.026 0.000 2.352 143 K HA 0.839 5.159 4.320 0.000 0.000 0.240 143 K C 0.234 176.817 176.600 -0.027 0.000 1.017 143 K CA 0.124 56.391 56.287 -0.033 0.000 0.851 143 K CB 1.587 34.065 32.500 -0.036 0.000 1.261 143 K HN 0.706 nan 8.250 nan 0.000 0.451 144 A N 1.625 124.426 122.820 -0.032 0.000 2.404 144 A HA 0.224 4.544 4.320 0.000 0.000 0.273 144 A C -0.294 177.275 177.584 -0.024 0.000 1.144 144 A CA -0.049 51.972 52.037 -0.027 0.000 0.806 144 A CB -0.132 18.848 19.000 -0.033 0.000 1.080 144 A HN 0.592 nan 8.150 nan 0.000 0.509 145 K N 2.043 122.433 120.400 -0.017 0.000 2.436 145 K HA 0.249 4.569 4.320 0.000 0.000 0.275 145 K C 0.383 176.974 176.600 -0.015 0.000 0.999 145 K CA 0.024 56.302 56.287 -0.014 0.000 0.980 145 K CB 0.525 33.020 32.500 -0.010 0.000 0.919 145 K HN 0.432 nan 8.250 nan 0.000 0.484 146 V N 1.328 121.234 119.914 -0.013 0.000 3.359 146 V HA 0.029 4.149 4.120 0.000 0.000 0.245 146 V C 0.001 176.090 176.094 -0.007 0.000 1.247 146 V CA 0.298 62.591 62.300 -0.012 0.000 1.145 146 V CB 1.228 33.042 31.823 -0.015 0.000 0.906 146 V HN 0.656 nan 8.190 nan 0.000 0.464 147 S N 0.065 115.761 115.700 -0.006 0.000 2.554 147 S HA 0.761 5.231 4.470 0.000 0.000 0.278 147 S C 0.265 174.864 174.600 -0.002 0.000 1.242 147 S CA 0.291 58.489 58.200 -0.003 0.000 1.051 147 S CB 1.490 64.688 63.200 -0.004 0.000 0.986 147 S HN 0.694 nan 8.310 nan 0.000 0.502 148 G N 1.304 110.105 108.800 0.000 0.000 2.325 148 G HA2 0.403 4.363 3.960 0.000 0.000 0.295 148 G HA3 0.403 4.363 3.960 0.000 0.000 0.295 148 G C -2.056 172.846 174.900 0.004 0.000 1.274 148 G CA -0.704 44.397 45.100 0.002 0.000 0.857 148 G HN 0.632 nan 8.290 nan 0.000 0.499 149 D N -1.511 118.892 120.400 0.005 0.000 2.788 149 D HA 0.359 4.999 4.640 0.000 0.000 0.289 149 D C 0.211 176.516 176.300 0.009 0.000 1.340 149 D CA -0.348 53.656 54.000 0.006 0.000 0.831 149 D CB 0.441 41.244 40.800 0.004 0.000 1.103 149 D HN 0.538 nan 8.370 nan 0.000 0.476 150 C N 1.143 120.450 119.300 0.011 0.000 2.319 150 C HA 0.734 5.194 4.460 0.000 0.000 0.335 150 C C -0.206 174.796 174.990 0.020 0.000 1.274 150 C CA -0.832 58.195 59.018 0.016 0.000 1.806 150 C CB 0.001 27.751 27.740 0.017 0.000 2.329 150 C HN 0.387 nan 8.230 nan 0.000 0.524 151 K N 5.788 126.203 120.400 0.025 0.000 2.182 151 K HA 0.792 5.112 4.320 0.000 0.000 0.262 151 K C -0.683 175.942 176.600 0.042 0.000 0.957 151 K CA -0.481 55.825 56.287 0.031 0.000 0.842 151 K CB 0.893 33.411 32.500 0.030 0.000 1.099 151 K HN 0.811 nan 8.250 nan 0.000 0.438 152 I N -0.569 120.027 120.570 0.044 0.000 2.608 152 I HA 0.495 4.665 4.170 0.000 0.000 0.295 152 I C -0.804 175.350 176.117 0.062 0.000 1.049 152 I CA -0.890 60.442 61.300 0.054 0.000 1.063 152 I CB 2.069 40.096 38.000 0.045 0.000 1.248 152 I HN 0.458 nan 8.210 nan 0.000 0.424 153 D N 4.129 124.578 120.400 0.080 0.000 2.424 153 D HA 0.326 4.966 4.640 0.000 0.000 0.244 153 D C 1.037 177.380 176.300 0.072 0.000 1.134 153 D CA 1.804 55.862 54.000 0.096 0.000 0.881 153 D CB 1.552 42.439 40.800 0.146 0.000 1.191 153 D HN 1.089 nan 8.370 nan 0.000 0.445 154 G N 1.439 110.279 108.800 0.066 0.000 2.259 154 G HA2 -0.226 3.734 3.960 0.000 0.000 0.217 154 G HA3 -0.226 3.734 3.960 0.000 0.000 0.217 154 G C 0.046 174.971 174.900 0.041 0.000 1.001 154 G CA -0.086 45.045 45.100 0.052 0.000 0.627 154 G HN 0.509 nan 8.290 nan 0.000 0.501 155 V N 2.513 122.451 119.914 0.040 0.000 2.407 155 V HA 0.538 4.658 4.120 0.000 0.000 0.291 155 V C -2.057 174.053 176.094 0.027 0.000 1.018 155 V CA -1.639 60.680 62.300 0.032 0.000 0.842 155 V CB 1.812 33.654 31.823 0.031 0.000 0.996 155 V HN 0.139 nan 8.190 nan 0.000 0.426 156 P HA 0.370 nan 4.420 nan 0.000 0.267 156 P C 0.575 177.884 177.300 0.014 0.000 1.200 156 P CA 1.355 64.464 63.100 0.016 0.000 0.772 156 P CB 0.488 32.196 31.700 0.012 0.000 0.855 157 G N 1.242 110.049 108.800 0.011 0.000 2.782 157 G HA2 0.006 3.966 3.960 0.000 0.000 0.228 157 G HA3 0.006 3.966 3.960 0.000 0.000 0.228 157 G C -0.382 174.525 174.900 0.012 0.000 1.372 157 G CA -0.220 44.885 45.100 0.010 0.000 0.862 157 G HN 0.824 nan 8.290 nan 0.000 0.547 158 T N -2.039 112.521 114.554 0.010 0.000 2.942 158 T HA 0.795 5.145 4.350 0.000 0.000 0.289 158 T C -0.013 174.692 174.700 0.009 0.000 1.044 158 T CA -0.037 62.069 62.100 0.011 0.000 1.023 158 T CB 2.398 71.272 68.868 0.009 0.000 1.123 158 T HN 1.098 nan 8.240 nan 0.000 0.512 159 N N -1.111 117.595 118.700 0.010 0.000 3.243 159 N HA 0.639 5.379 4.740 0.000 0.000 0.280 159 N C -1.363 174.150 175.510 0.006 0.000 1.545 159 N CA -1.012 52.042 53.050 0.007 0.000 0.854 159 N CB 1.397 39.888 38.487 0.007 0.000 1.612 159 N HN 1.027 nan 8.380 nan 0.000 0.577 160 A N 1.161 123.983 122.820 0.003 0.000 2.450 160 A HA 0.404 4.724 4.320 0.000 0.000 0.255 160 A C -2.265 175.323 177.584 0.006 0.000 1.096 160 A CA -0.824 51.215 52.037 0.003 0.000 0.778 160 A CB -0.350 18.649 19.000 -0.002 0.000 1.031 160 A HN 0.401 nan 8.150 nan 0.000 0.494 161 P HA 0.205 nan 4.420 nan 0.000 0.275 161 P C -0.654 176.651 177.300 0.009 0.000 1.228 161 P CA -0.045 63.062 63.100 0.012 0.000 0.786 161 P CB 0.899 32.607 31.700 0.013 0.000 0.927 162 E N 1.795 122.003 120.200 0.013 0.000 2.234 162 E HA 0.357 4.707 4.350 0.000 0.000 0.266 162 E C -1.381 175.228 176.600 0.016 0.000 0.877 162 E CA -1.006 55.399 56.400 0.008 0.000 0.758 162 E CB 1.204 30.905 29.700 0.002 0.000 1.170 162 E HN 0.181 nan 8.360 nan 0.000 0.415 163 L N 5.475 126.705 121.223 0.012 0.000 2.283 163 L HA 0.295 4.635 4.340 0.000 0.000 0.287 163 L C -0.864 176.007 176.870 0.001 0.000 1.073 163 L CA -0.078 54.773 54.840 0.019 0.000 0.822 163 L CB 0.803 42.872 42.059 0.017 0.000 1.186 163 L HN 0.645 nan 8.230 nan 0.000 0.436 164 M N 3.915 123.519 119.600 0.007 0.000 2.111 164 M HA 0.221 4.701 4.480 0.000 0.000 0.351 164 M C -0.424 175.810 176.300 -0.110 0.000 1.214 164 M CA -0.487 54.750 55.300 -0.105 0.000 1.120 164 M CB 0.429 32.970 32.600 -0.098 0.000 1.443 164 M HN 0.439 nan 8.290 nan 0.000 0.429 165 D N 2.369 122.701 120.400 -0.113 0.000 2.295 165 D HA 0.205 4.845 4.640 0.000 0.000 0.248 165 D C -0.377 175.846 176.300 -0.128 0.000 1.154 165 D CA -0.123 53.879 54.000 0.004 0.000 0.857 165 D CB 0.471 41.336 40.800 0.108 0.000 1.117 165 D HN 0.383 nan 8.370 nan 0.000 0.468 166 F N 1.579 121.573 119.950 0.074 0.000 2.639 166 F HA 0.053 4.580 4.527 0.000 0.000 0.300 166 F C 2.344 178.183 175.800 0.063 0.000 1.109 166 F CA -0.216 57.812 58.000 0.047 0.000 1.335 166 F CB -0.035 38.972 39.000 0.011 0.000 1.014 166 F HN 0.353 nan 8.300 nan 0.000 0.537 167 S N -0.589 115.243 115.700 0.220 0.000 2.374 167 S HA -0.308 4.162 4.470 0.000 0.000 0.227 167 S C 1.794 176.486 174.600 0.153 0.000 1.037 167 S CA 1.951 60.250 58.200 0.165 0.000 1.024 167 S CB -0.497 62.775 63.200 0.121 0.000 0.861 167 S HN 0.382 nan 8.310 nan 0.000 0.456 168 D N 1.864 122.371 120.400 0.178 0.000 2.350 168 D HA -0.031 4.609 4.640 0.000 0.000 0.216 168 D C 1.733 178.086 176.300 0.088 0.000 0.968 168 D CA 1.329 55.405 54.000 0.128 0.000 0.894 168 D CB -0.314 40.550 40.800 0.107 0.000 0.909 168 D HN 0.728 nan 8.370 nan 0.000 0.520 169 T N -2.608 112.012 114.554 0.110 0.000 3.219 169 T HA 0.404 4.754 4.350 0.000 0.000 0.249 169 T C 0.809 175.542 174.700 0.055 0.000 1.099 169 T CA -0.109 62.042 62.100 0.085 0.000 0.988 169 T CB -0.144 68.800 68.868 0.127 0.000 0.999 169 T HN 0.124 nan 8.240 nan 0.000 0.550 170 A N 0.783 123.641 122.820 0.062 0.000 2.546 170 A HA 0.510 4.830 4.320 0.000 0.000 0.243 170 A C 1.669 179.269 177.584 0.028 0.000 1.063 170 A CA 0.216 52.279 52.037 0.044 0.000 0.757 170 A CB -1.113 17.916 19.000 0.050 0.000 0.991 170 A HN 1.529 nan 8.150 nan 0.000 0.503 171 G N 1.076 109.886 108.800 0.016 0.000 2.160 171 G HA2 0.030 3.990 3.960 0.000 0.000 0.251 171 G HA3 0.030 3.990 3.960 0.000 0.000 0.251 171 G C 1.118 176.015 174.900 -0.005 0.000 1.008 171 G CA 1.131 46.235 45.100 0.008 0.000 0.724 171 G HN 2.102 nan 8.290 nan 0.000 0.514 172 A N 0.538 123.348 122.820 -0.018 0.000 1.941 172 A HA 0.071 4.391 4.320 0.000 0.000 0.220 172 A C 2.772 180.328 177.584 -0.046 0.000 1.407 172 A CA 3.606 55.619 52.037 -0.041 0.000 0.766 172 A CB -1.212 17.736 19.000 -0.087 0.000 0.838 172 A HN 2.014 nan 8.150 nan 0.000 0.482 173 A N -3.741 119.040 122.820 -0.064 0.000 2.235 173 A HA 0.298 4.618 4.320 0.000 0.000 0.208 173 A C 1.813 179.383 177.584 -0.023 0.000 1.172 173 A CA 2.061 54.066 52.037 -0.053 0.000 0.786 173 A CB -0.332 18.628 19.000 -0.067 0.000 0.804 173 A HN 0.578 nan 8.150 nan 0.000 0.479 174 T N -3.905 110.640 114.554 -0.015 0.000 3.211 174 T HA 0.386 4.736 4.350 0.000 0.000 0.261 174 T C 1.211 175.911 174.700 0.001 0.000 0.880 174 T CA 0.965 63.061 62.100 -0.005 0.000 0.903 174 T CB 0.387 69.253 68.868 -0.004 0.000 1.264 174 T HN 1.308 nan 8.240 nan 0.000 0.532 175 G N 1.822 110.624 108.800 0.002 0.000 2.194 175 G HA2 -0.166 3.794 3.960 0.000 0.000 0.236 175 G HA3 -0.166 3.794 3.960 0.000 0.000 0.236 175 G C -0.075 174.832 174.900 0.012 0.000 0.987 175 G CA 0.175 45.280 45.100 0.008 0.000 0.635 175 G HN 0.514 nan 8.290 nan 0.000 0.520 176 K N -0.434 119.973 120.400 0.011 0.000 2.498 176 K HA 0.601 4.921 4.320 0.000 0.000 0.254 176 K C 1.126 177.736 176.600 0.016 0.000 0.933 176 K CA -0.576 55.720 56.287 0.014 0.000 0.806 176 K CB 2.659 35.167 32.500 0.014 0.000 1.301 176 K HN -0.039 nan 8.250 nan 0.000 0.432 177 V N 1.740 121.666 119.914 0.020 0.000 2.343 177 V HA -0.129 3.991 4.120 0.000 0.000 0.247 177 V C 0.738 176.849 176.094 0.028 0.000 1.051 177 V CA 1.276 63.591 62.300 0.025 0.000 1.036 177 V CB -0.280 31.559 31.823 0.026 0.000 0.654 177 V HN 0.526 nan 8.190 nan 0.000 0.451 178 L N 1.713 122.951 121.223 0.025 0.000 2.426 178 L HA 0.274 4.614 4.340 0.000 0.000 0.255 178 L C -1.130 175.753 176.870 0.022 0.000 1.080 178 L CA -1.244 53.612 54.840 0.027 0.000 0.960 178 L CB 1.278 43.353 42.059 0.026 0.000 1.326 178 L HN 0.120 nan 8.230 nan 0.000 0.441 179 P HA -0.231 nan 4.420 nan 0.000 0.216 179 P C 1.365 178.674 177.300 0.015 0.000 1.154 179 P CA 1.724 64.833 63.100 0.015 0.000 0.865 179 P CB -0.023 31.684 31.700 0.012 0.000 0.789 180 T N -5.198 109.367 114.554 0.018 0.000 3.088 180 T HA 0.250 4.600 4.350 0.000 0.000 0.259 180 T C 1.640 176.351 174.700 0.017 0.000 1.122 180 T CA 0.860 62.970 62.100 0.017 0.000 1.095 180 T CB -1.083 67.797 68.868 0.019 0.000 0.930 180 T HN 0.303 nan 8.240 nan 0.000 0.508 181 G N 1.438 110.249 108.800 0.018 0.000 2.189 181 G HA2 -0.245 3.715 3.960 0.000 0.000 0.267 181 G HA3 -0.245 3.715 3.960 0.000 0.000 0.267 181 G C -0.078 174.833 174.900 0.019 0.000 0.975 181 G CA 0.114 45.224 45.100 0.017 0.000 0.644 181 G HN 0.650 nan 8.290 nan 0.000 0.537 182 N N -0.714 117.999 118.700 0.022 0.000 2.370 182 N HA 0.488 5.228 4.740 0.000 0.000 0.303 182 N C 0.963 176.490 175.510 0.029 0.000 1.103 182 N CA -0.250 52.814 53.050 0.025 0.000 0.848 182 N CB 2.142 40.645 38.487 0.026 0.000 1.235 182 N HN -0.066 nan 8.380 nan 0.000 0.496 183 V N 1.075 121.006 119.914 0.028 0.000 2.871 183 V HA 0.025 4.145 4.120 0.000 0.000 0.256 183 V C 0.199 176.315 176.094 0.038 0.000 1.082 183 V CA 1.016 63.333 62.300 0.029 0.000 1.105 183 V CB 0.255 32.090 31.823 0.021 0.000 0.713 183 V HN 0.410 nan 8.190 nan 0.000 0.473 184 V N -0.088 119.851 119.914 0.041 0.000 2.777 184 V HA 0.449 4.569 4.120 0.000 0.000 0.306 184 V C -1.470 174.651 176.094 0.045 0.000 1.112 184 V CA -1.119 61.212 62.300 0.051 0.000 0.917 184 V CB 2.282 34.140 31.823 0.059 0.000 1.018 184 V HN 0.182 nan 8.190 nan 0.000 0.426 185 D N 2.130 122.558 120.400 0.046 0.000 2.256 185 D HA 0.442 5.082 4.640 0.000 0.000 0.246 185 D C -0.713 175.611 176.300 0.040 0.000 1.042 185 D CA -0.256 53.767 54.000 0.037 0.000 0.841 185 D CB 3.077 43.894 40.800 0.030 0.000 1.223 185 D HN 0.444 nan 8.370 nan 0.000 0.470 186 V N 2.985 122.921 119.914 0.035 0.000 2.383 186 V HA 0.446 4.566 4.120 0.000 0.000 0.275 186 V C -0.952 175.161 176.094 0.030 0.000 1.036 186 V CA -0.446 61.876 62.300 0.037 0.000 0.889 186 V CB 0.962 32.807 31.823 0.036 0.000 0.985 186 V HN 0.345 nan 8.190 nan 0.000 0.459 187 L N 6.122 127.364 121.223 0.031 0.000 2.313 187 L HA 0.607 4.947 4.340 0.000 0.000 0.283 187 L C 0.368 177.255 176.870 0.029 0.000 1.013 187 L CA 0.445 55.298 54.840 0.022 0.000 0.816 187 L CB 1.893 43.956 42.059 0.008 0.000 1.236 187 L HN 0.836 nan 8.230 nan 0.000 0.419 188 S N 3.011 118.726 115.700 0.025 0.000 2.562 188 S HA 0.504 4.974 4.470 0.000 0.000 0.281 188 S C -0.071 174.552 174.600 0.038 0.000 1.333 188 S CA 0.113 58.332 58.200 0.031 0.000 1.052 188 S CB 0.105 63.319 63.200 0.023 0.000 0.884 188 S HN 0.853 nan 8.310 nan 0.000 0.506 189 T N 1.818 116.408 114.554 0.060 0.000 2.889 189 T HA 0.281 4.631 4.350 0.000 0.000 0.315 189 T C 1.159 175.920 174.700 0.101 0.000 1.291 189 T CA -0.108 62.051 62.100 0.098 0.000 1.028 189 T CB 1.477 70.450 68.868 0.176 0.000 1.235 189 T HN 0.744 nan 8.240 nan 0.000 0.491 190 S N 1.908 117.677 115.700 0.115 0.000 2.423 190 S HA -0.141 4.329 4.470 0.000 0.000 0.238 190 S C 1.135 175.768 174.600 0.054 0.000 1.028 190 S CA 1.250 59.498 58.200 0.081 0.000 1.000 190 S CB -0.312 62.942 63.200 0.089 0.000 0.797 190 S HN 0.681 nan 8.310 nan 0.000 0.487 191 K N 1.197 121.643 120.400 0.076 0.000 2.399 191 K HA 0.455 4.775 4.320 0.000 0.000 0.204 191 K C 0.734 177.340 176.600 0.009 0.000 1.023 191 K CA 0.221 56.492 56.287 -0.027 0.000 1.127 191 K CB 0.659 33.020 32.500 -0.232 0.000 0.856 191 K HN 0.550 nan 8.250 nan 0.000 0.514 192 G N 1.335 110.167 108.800 0.052 0.000 2.462 192 G HA2 -0.161 3.799 3.960 0.000 0.000 0.685 192 G HA3 -0.161 3.799 3.960 0.000 0.000 0.685 192 G C -1.682 173.261 174.900 0.071 0.000 1.295 192 G CA -1.134 43.993 45.100 0.045 0.000 0.941 192 G HN 0.092 nan 8.290 nan 0.000 0.554 193 D N -0.300 120.133 120.400 0.054 0.000 2.414 193 D HA 0.535 5.175 4.640 0.000 0.000 0.242 193 D C 0.416 176.762 176.300 0.076 0.000 1.129 193 D CA 0.554 54.589 54.000 0.058 0.000 0.885 193 D CB 1.620 42.444 40.800 0.041 0.000 1.198 193 D HN 0.654 nan 8.370 nan 0.000 0.437 194 I N 0.881 121.499 120.570 0.081 0.000 2.730 194 I HA 0.165 4.335 4.170 0.000 0.000 0.298 194 I C -1.141 175.022 176.117 0.077 0.000 1.089 194 I CA -0.902 60.454 61.300 0.093 0.000 1.041 194 I CB 2.002 40.075 38.000 0.122 0.000 1.235 194 I HN 0.030 nan 8.210 nan 0.000 0.423 195 D N 5.921 126.380 120.400 0.097 0.000 2.304 195 D HA 0.465 5.105 4.640 0.000 0.000 0.250 195 D C -0.652 175.707 176.300 0.099 0.000 1.107 195 D CA 0.260 54.321 54.000 0.102 0.000 0.885 195 D CB 1.732 42.615 40.800 0.138 0.000 1.192 195 D HN 0.335 nan 8.370 nan 0.000 0.436 196 V N -0.916 119.043 119.914 0.076 0.000 3.007 196 V HA 0.787 4.907 4.120 0.000 0.000 0.311 196 V C -0.414 175.727 176.094 0.080 0.000 1.120 196 V CA -0.702 61.640 62.300 0.070 0.000 0.980 196 V CB 2.338 34.181 31.823 0.034 0.000 1.033 196 V HN 0.338 nan 8.190 nan 0.000 0.429 197 S N 3.485 119.255 115.700 0.116 0.000 2.519 197 S HA 0.759 5.229 4.470 0.000 0.000 0.309 197 S C -0.605 174.100 174.600 0.175 0.000 1.100 197 S CA -0.436 57.845 58.200 0.136 0.000 1.059 197 S CB 1.075 64.357 63.200 0.136 0.000 1.008 197 S HN 0.705 nan 8.310 nan 0.000 0.478 198 I N 3.725 124.365 120.570 0.117 0.000 2.355 198 I HA 0.444 4.614 4.170 0.000 0.000 0.288 198 I C -0.851 175.330 176.117 0.107 0.000 0.999 198 I CA -0.638 60.716 61.300 0.090 0.000 1.163 198 I CB 1.512 39.535 38.000 0.037 0.000 1.316 198 I HN 0.229 nan 8.210 nan 0.000 0.454 199 V N 4.555 124.559 119.914 0.150 0.000 2.555 199 V HA 0.353 4.473 4.120 0.000 0.000 0.302 199 V C -0.691 175.451 176.094 0.080 0.000 1.038 199 V CA -0.546 61.834 62.300 0.134 0.000 0.887 199 V CB 2.208 34.153 31.823 0.203 0.000 0.991 199 V HN 0.606 nan 8.190 nan 0.000 0.434 200 D N 3.360 123.787 120.400 0.045 0.000 2.458 200 D HA 0.523 5.163 4.640 0.000 0.000 0.258 200 D C -1.104 175.200 176.300 0.007 0.000 1.134 200 D CA 0.017 54.023 54.000 0.010 0.000 0.915 200 D CB 1.127 41.926 40.800 -0.002 0.000 1.028 200 D HN 0.257 nan 8.370 nan 0.000 0.508 201 V N 2.586 122.501 119.914 0.002 0.000 2.577 201 V HA 0.677 4.797 4.120 0.000 0.000 0.303 201 V C 1.052 177.114 176.094 -0.052 0.000 1.042 201 V CA -0.089 62.211 62.300 -0.001 0.000 0.872 201 V CB 1.041 32.880 31.823 0.027 0.000 0.998 201 V HN 0.666 nan 8.190 nan 0.000 0.423 202 A N 4.503 127.285 122.820 -0.064 0.000 2.066 202 A HA -0.223 4.097 4.320 0.000 0.000 0.231 202 A C 0.556 177.998 177.584 -0.236 0.000 0.465 202 A CA 2.121 54.069 52.037 -0.148 0.000 1.110 202 A CB -1.396 17.425 19.000 -0.299 0.000 1.434 202 A HN 0.867 nan 8.150 nan 0.000 0.706 203 N N -1.144 117.416 118.700 -0.235 0.000 2.636 203 N HA 0.476 5.216 4.740 0.000 0.000 0.261 203 N C -3.471 171.935 175.510 -0.173 0.000 1.195 203 N CA -0.496 52.354 53.050 -0.333 0.000 0.902 203 N CB 2.400 40.554 38.487 -0.556 0.000 1.627 203 N HN 0.248 nan 8.380 nan 0.000 0.491 204 P HA 0.168 nan 4.420 nan 0.000 0.271 204 P C -0.522 176.749 177.300 -0.048 0.000 1.216 204 P CA -0.088 62.981 63.100 -0.052 0.000 0.771 204 P CB 0.791 32.474 31.700 -0.028 0.000 0.864 205 C N 4.843 124.095 119.300 -0.080 0.000 2.609 205 C HA 0.614 5.074 4.460 0.000 0.000 0.313 205 C C -0.370 174.392 174.990 -0.380 0.000 1.175 205 C CA -0.548 58.314 59.018 -0.261 0.000 1.434 205 C CB 0.316 27.858 27.740 -0.330 0.000 2.005 205 C HN 0.479 nan 8.230 nan 0.000 0.471 206 I N 4.866 125.143 120.570 -0.488 0.000 2.378 206 I HA 0.509 4.679 4.170 0.000 0.000 0.291 206 I C -0.703 175.094 176.117 -0.533 0.000 0.992 206 I CA -0.035 61.062 61.300 -0.338 0.000 1.154 206 I CB 1.001 38.897 38.000 -0.175 0.000 1.315 206 I HN 0.439 nan 8.210 nan 0.000 0.448 207 F N 5.229 125.178 119.950 -0.002 0.000 2.508 207 F HA 0.729 5.256 4.527 0.000 0.000 0.325 207 F C -0.086 175.710 175.800 -0.006 0.000 1.090 207 F CA -0.951 57.047 58.000 -0.003 0.000 0.945 207 F CB 1.973 40.959 39.000 -0.024 0.000 1.156 207 F HN 0.052 nan 8.300 nan 0.000 0.463 208 V N 2.491 122.530 119.914 0.209 0.000 2.888 208 V HA 0.295 4.415 4.120 0.000 0.000 0.309 208 V C -0.604 175.578 176.094 0.146 0.000 1.114 208 V CA -0.800 61.587 62.300 0.145 0.000 0.940 208 V CB 1.977 33.877 31.823 0.129 0.000 1.021 208 V HN 0.641 nan 8.190 nan 0.000 0.426 209 H N 3.301 122.460 119.070 0.149 0.000 2.928 209 H HA 0.131 4.687 4.556 0.000 0.000 0.338 209 H C 1.185 176.592 175.328 0.131 0.000 1.047 209 H CA 0.663 56.790 56.048 0.131 0.000 1.435 209 H CB 1.642 31.455 29.762 0.084 0.000 1.428 209 H HN 0.862 nan 8.280 nan 0.000 0.590 210 A N 4.487 127.480 122.820 0.288 0.000 1.908 210 A HA -0.233 4.087 4.320 0.000 0.000 0.218 210 A C 2.376 179.997 177.584 0.062 0.000 1.181 210 A CA 1.943 54.090 52.037 0.184 0.000 0.627 210 A CB -0.365 18.793 19.000 0.264 0.000 0.818 210 A HN 0.784 nan 8.150 nan 0.000 0.445 211 K N -0.351 120.108 120.400 0.099 0.000 2.032 211 K HA -0.228 4.092 4.320 0.000 0.000 0.209 211 K C 1.140 177.755 176.600 0.025 0.000 1.048 211 K CA 1.884 58.193 56.287 0.038 0.000 0.927 211 K CB -0.295 32.215 32.500 0.017 0.000 0.712 211 K HN 0.347 nan 8.250 nan 0.000 0.441 212 D N 0.230 120.672 120.400 0.069 0.000 2.351 212 D HA -0.111 4.529 4.640 0.000 0.000 0.216 212 D C 1.270 177.617 176.300 0.079 0.000 0.968 212 D CA 1.200 55.246 54.000 0.076 0.000 0.899 212 D CB 0.257 41.135 40.800 0.129 0.000 0.907 212 D HN 0.305 nan 8.370 nan 0.000 0.514 213 V N -3.187 116.745 119.914 0.031 0.000 3.214 213 V HA 0.298 4.418 4.120 0.000 0.000 0.330 213 V C -0.146 175.892 176.094 -0.094 0.000 1.403 213 V CA -0.523 61.783 62.300 0.009 0.000 1.143 213 V CB -1.034 30.782 31.823 -0.011 0.000 1.098 213 V HN -0.008 nan 8.190 nan 0.000 0.463 214 N N 1.009 119.662 118.700 -0.078 0.000 2.780 214 N HA -0.119 4.621 4.740 0.000 0.000 0.247 214 N C -0.280 175.170 175.510 -0.100 0.000 1.076 214 N CA 0.869 53.870 53.050 -0.080 0.000 0.688 214 N CB -0.658 37.779 38.487 -0.083 0.000 0.957 214 N HN 0.519 nan 8.380 nan 0.000 0.551 215 M N -1.342 118.191 119.600 -0.112 0.000 2.631 215 M HA 0.334 4.814 4.480 0.000 0.000 0.288 215 M C 1.693 177.989 176.300 -0.006 0.000 1.260 215 M CA -0.637 54.604 55.300 -0.098 0.000 0.842 215 M CB 1.150 33.591 32.600 -0.266 0.000 1.743 215 M HN 0.135 nan 8.290 nan 0.000 0.461 216 T N -3.046 111.533 114.554 0.041 0.000 3.043 216 T HA 0.245 4.595 4.350 0.000 0.000 0.263 216 T C 1.271 176.043 174.700 0.121 0.000 1.094 216 T CA 1.103 63.246 62.100 0.071 0.000 1.127 216 T CB 0.024 68.931 68.868 0.064 0.000 0.905 216 T HN 1.122 nan 8.240 nan 0.000 0.490 217 G N 1.231 110.151 108.800 0.200 0.000 2.217 217 G HA2 -0.290 3.670 3.960 0.000 0.000 0.246 217 G HA3 -0.290 3.670 3.960 0.000 0.000 0.246 217 G C 0.884 175.856 174.900 0.120 0.000 0.990 217 G CA 0.750 46.034 45.100 0.308 0.000 0.627 217 G HN 1.191 nan 8.290 nan 0.000 0.522 218 T N -1.028 113.564 114.554 0.065 0.000 3.228 218 T HA 0.588 4.938 4.350 0.000 0.000 0.278 218 T C 0.412 175.131 174.700 0.033 0.000 1.014 218 T CA 0.462 62.534 62.100 -0.047 0.000 0.904 218 T CB 0.908 69.794 68.868 0.030 0.000 1.110 218 T HN 0.346 nan 8.240 nan 0.000 0.541 219 E N 1.560 121.811 120.200 0.084 0.000 2.391 219 E HA 0.451 4.801 4.350 0.000 0.000 0.255 219 E C 0.097 176.737 176.600 0.067 0.000 1.187 219 E CA -0.005 56.451 56.400 0.094 0.000 0.941 219 E CB 0.442 30.214 29.700 0.120 0.000 1.010 219 E HN 0.118 nan 8.360 nan 0.000 0.458 220 T N 1.484 116.077 114.554 0.066 0.000 2.902 220 T HA 0.206 4.556 4.350 0.000 0.000 0.283 220 T C -1.813 172.871 174.700 -0.027 0.000 1.009 220 T CA -1.986 60.136 62.100 0.038 0.000 1.051 220 T CB 1.077 70.005 68.868 0.099 0.000 0.999 220 T HN 0.235 nan 8.240 nan 0.000 0.474 221 P HA -0.116 nan 4.420 nan 0.000 0.216 221 P C 0.694 177.957 177.300 -0.062 0.000 1.154 221 P CA 1.231 64.220 63.100 -0.186 0.000 0.865 221 P CB 0.200 31.632 31.700 -0.446 0.000 0.789 222 D N -1.463 118.928 120.400 -0.015 0.000 2.117 222 D HA -0.108 4.532 4.640 0.000 0.000 0.198 222 D C 1.876 178.192 176.300 0.027 0.000 0.982 222 D CA 0.841 54.856 54.000 0.024 0.000 0.828 222 D CB -0.577 40.257 40.800 0.057 0.000 0.967 222 D HN -0.063 nan 8.370 nan 0.000 0.464 223 V N 0.598 120.533 119.914 0.034 0.000 2.358 223 V HA -0.181 3.939 4.120 0.000 0.000 0.246 223 V C 2.268 178.385 176.094 0.038 0.000 1.047 223 V CA 1.128 63.451 62.300 0.038 0.000 1.035 223 V CB -0.356 31.495 31.823 0.048 0.000 0.658 223 V HN 0.255 nan 8.190 nan 0.000 0.452 224 I N 0.560 121.159 120.570 0.048 0.000 2.202 224 I HA -0.187 3.983 4.170 0.000 0.000 0.242 224 I C 2.275 178.420 176.117 0.047 0.000 1.091 224 I CA 1.415 62.758 61.300 0.071 0.000 1.368 224 I CB -0.553 37.521 38.000 0.123 0.000 1.058 224 I HN 0.343 nan 8.210 nan 0.000 0.410 225 N N 1.149 119.865 118.700 0.026 0.000 2.331 225 N HA -0.071 4.669 4.740 0.000 0.000 0.180 225 N C 1.643 177.163 175.510 0.015 0.000 1.019 225 N CA 1.230 54.290 53.050 0.017 0.000 0.881 225 N CB -0.392 38.098 38.487 0.005 0.000 0.972 225 N HN 0.363 nan 8.380 nan 0.000 0.435 226 G N 0.068 108.878 108.800 0.017 0.000 3.332 226 G HA2 -0.050 3.910 3.960 0.000 0.000 0.242 226 G HA3 -0.050 3.910 3.960 0.000 0.000 0.242 226 G C 0.173 175.080 174.900 0.011 0.000 1.276 226 G CA -0.322 44.786 45.100 0.014 0.000 0.988 226 G HN 0.286 nan 8.290 nan 0.000 0.517 227 N N -0.058 118.650 118.700 0.012 0.000 2.844 227 N HA 0.414 5.154 4.740 0.000 0.000 0.268 227 N C 1.657 177.171 175.510 0.008 0.000 1.574 227 N CA -0.062 52.992 53.050 0.007 0.000 0.838 227 N CB 0.428 38.917 38.487 0.005 0.000 1.177 227 N HN 0.012 nan 8.380 nan 0.000 0.495 228 A N 1.358 124.180 122.820 0.005 0.000 1.971 228 A HA -0.259 4.061 4.320 0.000 0.000 0.222 228 A C 1.644 179.235 177.584 0.011 0.000 1.182 228 A CA 1.763 53.804 52.037 0.006 0.000 0.649 228 A CB -0.248 18.753 19.000 0.001 0.000 0.818 228 A HN 0.692 nan 8.150 nan 0.000 0.458 229 D N -0.422 119.980 120.400 0.003 0.000 2.084 229 D HA -0.133 4.507 4.640 0.000 0.000 0.196 229 D C 1.925 178.241 176.300 0.028 0.000 0.985 229 D CA 1.399 55.399 54.000 -0.000 0.000 0.826 229 D CB -0.575 40.208 40.800 -0.028 0.000 0.978 229 D HN 0.392 nan 8.370 nan 0.000 0.456 230 L N 1.531 122.766 121.223 0.019 0.000 1.971 230 L HA -0.193 4.147 4.340 0.000 0.000 0.215 230 L C 2.428 179.347 176.870 0.082 0.000 1.072 230 L CA 1.529 56.395 54.840 0.044 0.000 0.758 230 L CB -0.794 41.261 42.059 -0.006 0.000 0.889 230 L HN 0.002 nan 8.230 nan 0.000 0.433 231 L N -0.716 120.538 121.223 0.052 0.000 1.989 231 L HA -0.262 4.078 4.340 0.000 0.000 0.211 231 L C 2.726 179.620 176.870 0.040 0.000 1.071 231 L CA 1.535 56.400 54.840 0.042 0.000 0.749 231 L CB -1.302 40.771 42.059 0.023 0.000 0.890 231 L HN 0.442 nan 8.230 nan 0.000 0.431 232 A N -0.626 122.222 122.820 0.047 0.000 1.917 232 A HA -0.313 4.007 4.320 0.000 0.000 0.219 232 A C 2.215 179.855 177.584 0.094 0.000 1.182 232 A CA 2.082 54.150 52.037 0.052 0.000 0.633 232 A CB -1.005 18.026 19.000 0.051 0.000 0.819 232 A HN 0.481 nan 8.150 nan 0.000 0.448 233 Y N 0.367 120.652 120.300 -0.025 0.000 2.163 233 Y HA -0.115 4.435 4.550 0.000 0.000 0.288 233 Y C 2.052 177.940 175.900 -0.019 0.000 1.136 233 Y CA 1.649 59.734 58.100 -0.025 0.000 1.147 233 Y CB -0.503 37.937 38.460 -0.034 0.000 0.987 233 Y HN 0.228 nan 8.280 nan 0.000 0.509 234 L N -0.145 121.038 121.223 -0.066 0.000 2.012 234 L HA -0.217 4.123 4.340 0.000 0.000 0.210 234 L C 2.471 179.266 176.870 -0.126 0.000 1.073 234 L CA 1.861 56.624 54.840 -0.128 0.000 0.748 234 L CB -0.720 41.337 42.059 -0.004 0.000 0.891 234 L HN 0.145 nan 8.230 nan 0.000 0.431 235 E N 0.703 120.857 120.200 -0.075 0.000 2.085 235 E HA -0.289 4.061 4.350 0.000 0.000 0.194 235 E C 2.001 178.548 176.600 -0.089 0.000 0.994 235 E CA 1.702 58.056 56.400 -0.077 0.000 0.801 235 E CB -0.112 29.555 29.700 -0.055 0.000 0.743 235 E HN 0.471 nan 8.360 nan 0.000 0.453 236 E N -0.169 119.976 120.200 -0.092 0.000 2.085 236 E HA -0.199 4.151 4.350 0.000 0.000 0.194 236 E C 2.162 178.677 176.600 -0.142 0.000 0.994 236 E CA 1.579 57.925 56.400 -0.090 0.000 0.801 236 E CB -0.231 29.445 29.700 -0.041 0.000 0.743 236 E HN 0.416 nan 8.360 nan 0.000 0.453 237 I N 0.403 120.827 120.570 -0.244 0.000 2.202 237 I HA -0.233 3.937 4.170 0.000 0.000 0.242 237 I C 2.941 178.975 176.117 -0.138 0.000 1.091 237 I CA 0.874 62.036 61.300 -0.229 0.000 1.368 237 I CB -0.375 37.428 38.000 -0.328 0.000 1.058 237 I HN 0.106 nan 8.210 nan 0.000 0.410 238 R N 1.105 121.529 120.500 -0.128 0.000 2.115 238 R HA -0.268 4.072 4.340 0.000 0.000 0.239 238 R C 2.375 178.631 176.300 -0.074 0.000 1.133 238 R CA 2.202 58.245 56.100 -0.096 0.000 0.935 238 R CB -0.436 29.807 30.300 -0.095 0.000 0.853 238 R HN 0.404 nan 8.270 nan 0.000 0.433 239 A N 0.805 123.582 122.820 -0.072 0.000 1.940 239 A HA -0.191 4.129 4.320 0.000 0.000 0.219 239 A C 2.003 179.562 177.584 -0.043 0.000 1.176 239 A CA 1.679 53.684 52.037 -0.054 0.000 0.631 239 A CB -0.299 18.671 19.000 -0.050 0.000 0.814 239 A HN 0.351 nan 8.150 nan 0.000 0.446 240 K N -0.999 119.371 120.400 -0.049 0.000 2.155 240 K HA -0.080 4.240 4.320 0.000 0.000 0.203 240 K C 1.847 178.430 176.600 -0.030 0.000 1.052 240 K CA 1.328 57.593 56.287 -0.036 0.000 0.948 240 K CB -0.302 32.175 32.500 -0.039 0.000 0.728 240 K HN 0.596 nan 8.250 nan 0.000 0.448 241 C N -0.235 119.042 119.300 -0.037 0.000 2.485 241 C HA -0.004 4.456 4.460 0.000 0.000 0.277 241 C C 2.814 177.793 174.990 -0.019 0.000 1.376 241 C CA -0.526 58.476 59.018 -0.027 0.000 1.759 241 C CB -0.863 26.856 27.740 -0.035 0.000 1.970 241 C HN 0.640 nan 8.230 nan 0.000 0.509 242 C N 0.974 120.260 119.300 -0.022 0.000 2.413 242 C HA -0.102 4.358 4.460 0.000 0.000 0.277 242 C C 2.811 177.796 174.990 -0.008 0.000 1.228 242 C CA 1.779 60.790 59.018 -0.011 0.000 1.731 242 C CB -1.164 26.566 27.740 -0.016 0.000 2.042 242 C HN 0.492 nan 8.230 nan 0.000 0.468 243 V N 0.929 120.836 119.914 -0.012 0.000 2.343 243 V HA -0.222 3.898 4.120 0.000 0.000 0.247 243 V C 2.551 178.642 176.094 -0.005 0.000 1.051 243 V CA 2.404 64.699 62.300 -0.008 0.000 1.036 243 V CB -0.829 30.988 31.823 -0.010 0.000 0.654 243 V HN 0.612 nan 8.190 nan 0.000 0.451 244 K N 0.504 120.900 120.400 -0.006 0.000 2.097 244 K HA -0.131 4.189 4.320 0.000 0.000 0.206 244 K C 1.884 178.484 176.600 0.000 0.000 1.049 244 K CA 1.940 58.225 56.287 -0.003 0.000 0.933 244 K CB -0.181 32.317 32.500 -0.004 0.000 0.717 244 K HN 0.705 nan 8.250 nan 0.000 0.442 245 I N -4.135 116.435 120.570 -0.000 0.000 3.793 245 I HA 0.330 4.500 4.170 0.000 0.000 0.315 245 I C 0.713 176.832 176.117 0.003 0.000 1.275 245 I CA 0.441 61.742 61.300 0.002 0.000 1.214 245 I CB 0.632 38.633 38.000 0.002 0.000 1.018 245 I HN 0.254 nan 8.210 nan 0.000 0.439 246 G N 1.758 110.560 108.800 0.003 0.000 2.138 246 G HA2 -0.227 3.733 3.960 0.000 0.000 0.193 246 G HA3 -0.227 3.733 3.960 0.000 0.000 0.193 246 G C 0.461 175.364 174.900 0.005 0.000 0.998 246 G CA 0.253 45.355 45.100 0.003 0.000 0.668 246 G HN 0.381 nan 8.290 nan 0.000 0.516 247 M N 0.077 119.681 119.600 0.007 0.000 2.428 247 M HA 0.539 5.019 4.480 0.000 0.000 0.239 247 M C 0.870 177.176 176.300 0.009 0.000 1.121 247 M CA 1.204 56.511 55.300 0.012 0.000 1.019 247 M CB 0.655 33.269 32.600 0.023 0.000 1.485 247 M HN 0.801 nan 8.290 nan 0.000 0.484 248 A N -0.865 121.957 122.820 0.003 0.000 2.608 248 A HA 0.764 5.084 4.320 0.000 0.000 0.292 248 A C -0.080 177.502 177.584 -0.003 0.000 1.066 248 A CA -0.314 51.722 52.037 -0.001 0.000 0.676 248 A CB 0.482 19.479 19.000 -0.006 0.000 1.277 248 A HN 0.140 nan 8.150 nan 0.000 0.413 249 A N -0.125 122.693 122.820 -0.004 0.000 2.147 249 A HA 0.550 4.870 4.320 0.000 0.000 0.211 249 A C 0.838 178.419 177.584 -0.006 0.000 1.160 249 A CA 1.665 53.700 52.037 -0.004 0.000 0.781 249 A CB 0.037 19.035 19.000 -0.004 0.000 0.842 249 A HN 1.069 nan 8.150 nan 0.000 0.475 250 T N -1.501 113.048 114.554 -0.008 0.000 2.932 250 T HA 0.283 4.633 4.350 0.000 0.000 0.318 250 T C 0.183 174.874 174.700 -0.014 0.000 1.265 250 T CA -0.536 61.558 62.100 -0.010 0.000 1.036 250 T CB 1.800 70.662 68.868 -0.009 0.000 1.209 250 T HN 0.311 nan 8.240 nan 0.000 0.484 251 E N 1.135 121.326 120.200 -0.015 0.000 2.077 251 E HA -0.147 4.203 4.350 0.000 0.000 0.193 251 E C 1.944 178.530 176.600 -0.023 0.000 0.989 251 E CA 0.999 57.386 56.400 -0.020 0.000 0.800 251 E CB 0.148 29.836 29.700 -0.019 0.000 0.746 251 E HN 0.458 nan 8.360 nan 0.000 0.452 252 K N 1.232 121.621 120.400 -0.019 0.000 2.044 252 K HA -0.276 4.044 4.320 0.000 0.000 0.210 252 K C 2.185 178.771 176.600 -0.024 0.000 1.049 252 K CA 1.717 57.991 56.287 -0.021 0.000 0.927 252 K CB -0.032 32.458 32.500 -0.017 0.000 0.713 252 K HN 0.065 nan 8.250 nan 0.000 0.443 253 E N -0.176 120.012 120.200 -0.020 0.000 2.058 253 E HA -0.220 4.130 4.350 0.000 0.000 0.194 253 E C 1.838 178.423 176.600 -0.024 0.000 0.997 253 E CA 1.155 57.543 56.400 -0.019 0.000 0.801 253 E CB -0.162 29.530 29.700 -0.014 0.000 0.746 253 E HN 0.434 nan 8.360 nan 0.000 0.450 254 A N 0.559 123.364 122.820 -0.025 0.000 1.883 254 A HA -0.195 4.125 4.320 0.000 0.000 0.217 254 A C 2.400 179.955 177.584 -0.048 0.000 1.186 254 A CA 2.066 54.084 52.037 -0.032 0.000 0.624 254 A CB -0.714 18.268 19.000 -0.031 0.000 0.822 254 A HN 0.288 nan 8.150 nan 0.000 0.444 255 S N -0.741 114.930 115.700 -0.049 0.000 2.402 255 S HA -0.115 4.355 4.470 0.000 0.000 0.229 255 S C 1.837 176.398 174.600 -0.064 0.000 1.021 255 S CA 1.463 59.626 58.200 -0.061 0.000 0.974 255 S CB -0.174 62.995 63.200 -0.051 0.000 0.800 255 S HN 0.701 nan 8.310 nan 0.000 0.484 256 E N 0.355 120.525 120.200 -0.051 0.000 2.127 256 E HA 0.085 4.435 4.350 0.000 0.000 0.191 256 E C 1.511 178.081 176.600 -0.050 0.000 0.964 256 E CA 0.616 56.987 56.400 -0.048 0.000 0.832 256 E CB 0.140 29.819 29.700 -0.036 0.000 0.790 256 E HN 0.295 nan 8.360 nan 0.000 0.465 257 K N -0.343 120.032 120.400 -0.042 0.000 2.373 257 K HA 0.194 4.514 4.320 0.000 0.000 0.200 257 K C 0.605 177.186 176.600 -0.031 0.000 1.054 257 K CA 0.019 56.286 56.287 -0.033 0.000 1.065 257 K CB 1.092 33.580 32.500 -0.020 0.000 0.886 257 K HN -0.195 nan 8.250 nan 0.000 0.546 258 S N 1.569 117.243 115.700 -0.043 0.000 2.474 258 S HA 0.199 4.669 4.470 0.000 0.000 0.224 258 S C -2.146 172.394 174.600 -0.099 0.000 1.209 258 S CA -1.215 56.961 58.200 -0.040 0.000 1.212 258 S CB 0.413 63.611 63.200 -0.004 0.000 1.137 258 S HN -0.002 nan 8.310 nan 0.000 0.446 259 P HA 0.097 nan 4.420 nan 0.000 0.226 259 P C 1.054 178.141 177.300 -0.354 0.000 1.153 259 P CA 0.576 63.544 63.100 -0.220 0.000 0.777 259 P CB 0.236 31.801 31.700 -0.225 0.000 0.794 260 A N -1.144 121.418 122.820 -0.430 0.000 1.920 260 A HA 0.273 4.593 4.320 0.000 0.000 0.209 260 A C 0.773 177.922 177.584 -0.726 0.000 1.229 260 A CA 0.493 52.070 52.037 -0.767 0.000 0.671 260 A CB -0.362 18.102 19.000 -0.893 0.000 0.886 260 A HN 0.109 nan 8.150 nan 0.000 0.461 261 F N 0.104 120.040 119.950 -0.023 0.000 2.551 261 F HA 0.500 5.027 4.527 0.000 0.000 0.316 261 F C -2.394 173.380 175.800 -0.044 0.000 1.089 261 F CA -2.683 55.307 58.000 -0.018 0.000 0.915 261 F CB 1.957 40.957 39.000 -0.001 0.000 1.186 261 F HN -0.065 nan 8.300 nan 0.000 0.456 262 P HA 0.203 nan 4.420 nan 0.000 0.274 262 P C -0.863 176.484 177.300 0.078 0.000 1.246 262 P CA -0.236 62.947 63.100 0.140 0.000 0.795 262 P CB 0.922 32.636 31.700 0.024 0.000 1.006 263 M N 0.941 120.585 119.600 0.073 0.000 2.368 263 M HA 0.460 4.940 4.480 0.000 0.000 0.311 263 M C 0.494 176.697 176.300 -0.162 0.000 1.168 263 M CA -0.497 54.784 55.300 -0.032 0.000 1.044 263 M CB 0.944 33.537 32.600 -0.012 0.000 1.506 263 M HN 0.264 nan 8.290 nan 0.000 0.475 264 I N 0.810 121.281 120.570 -0.164 0.000 2.545 264 I HA 0.782 4.952 4.170 0.000 0.000 0.292 264 I C -1.432 174.578 176.117 -0.179 0.000 1.040 264 I CA -0.447 60.738 61.300 -0.193 0.000 1.068 264 I CB 1.425 39.361 38.000 -0.107 0.000 1.251 264 I HN 0.798 nan 8.210 nan 0.000 0.424 265 A N 6.496 129.190 122.820 -0.209 0.000 2.449 265 A HA 0.746 5.066 4.320 0.000 0.000 0.302 265 A C -1.332 176.322 177.584 0.116 0.000 1.048 265 A CA -0.466 51.517 52.037 -0.089 0.000 0.708 265 A CB 1.173 20.149 19.000 -0.040 0.000 1.274 265 A HN 0.643 nan 8.150 nan 0.000 0.410 266 F N 1.153 121.151 119.950 0.081 0.000 2.469 266 F HA 0.776 5.303 4.527 0.000 0.000 0.332 266 F C -0.195 175.668 175.800 0.106 0.000 1.103 266 F CA -1.192 56.865 58.000 0.094 0.000 0.979 266 F CB 1.336 40.376 39.000 0.067 0.000 1.137 266 F HN 0.530 nan 8.300 nan 0.000 0.463 267 V N 0.182 120.258 119.914 0.271 0.000 2.864 267 V HA 0.979 5.099 4.120 0.000 0.000 0.314 267 V C -0.522 175.664 176.094 0.153 0.000 1.073 267 V CA -0.418 61.961 62.300 0.133 0.000 0.956 267 V CB 1.315 33.169 31.823 0.051 0.000 1.023 267 V HN 1.115 nan 8.190 nan 0.000 0.435 268 T N 0.135 114.748 114.554 0.098 0.000 2.865 268 T HA 0.532 4.882 4.350 0.000 0.000 0.294 268 T C -0.387 174.350 174.700 0.062 0.000 1.119 268 T CA -0.979 61.184 62.100 0.106 0.000 1.007 268 T CB 1.576 70.507 68.868 0.106 0.000 1.225 268 T HN 0.930 nan 8.240 nan 0.000 0.515 269 K N 1.473 121.916 120.400 0.073 0.000 2.591 269 K HA 0.067 4.387 4.320 0.000 0.000 0.280 269 K C -2.374 174.257 176.600 0.052 0.000 0.964 269 K CA -0.887 55.433 56.287 0.055 0.000 1.014 269 K CB -0.144 32.392 32.500 0.060 0.000 0.877 269 K HN 0.294 nan 8.250 nan 0.000 0.502 270 P HA -0.066 nan 4.420 nan 0.000 0.261 270 P C -1.245 176.102 177.300 0.078 0.000 1.203 270 P CA 0.519 63.657 63.100 0.064 0.000 0.767 270 P CB 0.376 32.104 31.700 0.046 0.000 0.785 271 E N 1.611 121.882 120.200 0.118 0.000 2.429 271 E HA 0.378 4.728 4.350 0.000 0.000 0.276 271 E C -1.251 175.461 176.600 0.187 0.000 0.953 271 E CA -1.069 55.404 56.400 0.120 0.000 0.787 271 E CB 1.079 30.839 29.700 0.100 0.000 1.307 271 E HN 0.122 nan 8.360 nan 0.000 0.458 272 D N 1.107 121.578 120.400 0.118 0.000 2.423 272 D HA 0.179 4.819 4.640 0.000 0.000 0.238 272 D C -0.572 175.834 176.300 0.177 0.000 1.142 272 D CA 0.823 54.866 54.000 0.072 0.000 0.884 272 D CB 0.342 41.154 40.800 0.020 0.000 1.199 272 D HN 0.471 nan 8.370 nan 0.000 0.438 273 Y N -2.716 117.595 120.300 0.018 0.000 2.656 273 Y HA 0.470 5.020 4.550 0.000 0.000 0.334 273 Y C -1.323 174.596 175.900 0.031 0.000 1.179 273 Y CA -1.374 56.743 58.100 0.029 0.000 1.050 273 Y CB 0.529 39.010 38.460 0.036 0.000 1.308 273 Y HN 0.046 nan 8.280 nan 0.000 0.456 274 V N 2.737 122.772 119.914 0.203 0.000 2.455 274 V HA 0.101 4.221 4.120 0.000 0.000 0.273 274 V C -0.112 176.108 176.094 0.210 0.000 1.045 274 V CA -0.246 62.125 62.300 0.119 0.000 0.976 274 V CB 0.745 32.645 31.823 0.129 0.000 0.993 274 V HN 0.782 nan 8.190 nan 0.000 0.475 275 D N 5.002 125.443 120.400 0.068 0.000 2.349 275 D HA -0.054 4.586 4.640 0.000 0.000 0.266 275 D C 1.048 177.435 176.300 0.146 0.000 1.293 275 D CA -0.291 53.782 54.000 0.123 0.000 0.926 275 D CB 0.544 41.329 40.800 -0.025 0.000 1.090 275 D HN 0.458 nan 8.370 nan 0.000 0.502 276 F N 2.830 122.831 119.950 0.085 0.000 2.161 276 F HA -0.186 4.341 4.527 0.000 0.000 0.300 276 F C 2.092 177.922 175.800 0.049 0.000 1.089 276 F CA 1.298 59.339 58.000 0.069 0.000 1.282 276 F CB -1.343 37.704 39.000 0.078 0.000 1.010 276 F HN 0.319 nan 8.300 nan 0.000 0.485 277 S N -1.929 113.130 115.700 -1.068 0.000 2.481 277 S HA -0.018 4.452 4.470 0.000 0.000 0.231 277 S C 1.438 175.817 174.600 -0.367 0.000 0.996 277 S CA 1.151 58.781 58.200 -0.949 0.000 0.942 277 S CB -0.741 61.886 63.200 -0.955 0.000 0.768 277 S HN 0.502 nan 8.310 nan 0.000 0.520 278 T N -0.399 114.016 114.554 -0.232 0.000 3.130 278 T HA 0.460 4.810 4.350 0.000 0.000 0.288 278 T C 1.136 175.792 174.700 -0.073 0.000 0.936 278 T CA 0.205 62.229 62.100 -0.128 0.000 0.897 278 T CB 0.340 69.140 68.868 -0.112 0.000 1.178 278 T HN 0.661 nan 8.240 nan 0.000 0.543 279 G N 2.612 111.382 108.800 -0.051 0.000 2.216 279 G HA2 -0.284 3.676 3.960 0.000 0.000 0.269 279 G HA3 -0.284 3.676 3.960 0.000 0.000 0.269 279 G C 0.171 175.062 174.900 -0.015 0.000 0.981 279 G CA 0.379 45.472 45.100 -0.011 0.000 0.658 279 G HN 0.482 nan 8.290 nan 0.000 0.539 280 N N -0.005 118.674 118.700 -0.036 0.000 2.495 280 N HA 0.457 5.197 4.740 0.000 0.000 0.280 280 N C -0.117 175.349 175.510 -0.074 0.000 1.168 280 N CA 0.067 53.087 53.050 -0.049 0.000 0.978 280 N CB 0.910 39.363 38.487 -0.057 0.000 1.191 280 N HN 0.058 nan 8.380 nan 0.000 0.497 281 T N 1.379 115.880 114.554 -0.087 0.000 2.771 281 T HA 0.414 4.764 4.350 0.000 0.000 0.291 281 T C 0.579 175.157 174.700 -0.205 0.000 0.954 281 T CA -0.292 61.728 62.100 -0.133 0.000 1.045 281 T CB 0.278 69.095 68.868 -0.085 0.000 0.917 281 T HN 0.226 nan 8.240 nan 0.000 0.484 282 I N 3.025 123.364 120.570 -0.385 0.000 2.312 282 I HA 0.192 4.362 4.170 0.000 0.000 0.291 282 I C 0.899 176.813 176.117 -0.338 0.000 1.031 282 I CA -0.264 60.775 61.300 -0.436 0.000 1.293 282 I CB 1.214 38.788 38.000 -0.711 0.000 1.403 282 I HN 0.519 nan 8.210 nan 0.000 0.484 283 S N 4.301 119.895 115.700 -0.176 0.000 2.549 283 S HA 0.123 4.593 4.470 0.000 0.000 0.283 283 S C 1.464 176.031 174.600 -0.056 0.000 1.320 283 S CA -0.062 58.082 58.200 -0.093 0.000 1.058 283 S CB 1.044 64.209 63.200 -0.059 0.000 0.882 283 S HN 0.841 nan 8.310 nan 0.000 0.498 284 G N 3.037 111.835 108.800 -0.004 0.000 2.559 284 G HA2 -0.083 3.877 3.960 0.000 0.000 0.216 284 G HA3 -0.083 3.877 3.960 0.000 0.000 0.216 284 G C 0.654 175.568 174.900 0.022 0.000 1.126 284 G CA 0.583 45.707 45.100 0.040 0.000 0.778 284 G HN 0.816 nan 8.290 nan 0.000 0.543 285 D N 0.594 120.996 120.400 0.003 0.000 2.317 285 D HA 0.010 4.650 4.640 0.000 0.000 0.211 285 D C 1.372 177.670 176.300 -0.003 0.000 0.966 285 D CA 0.569 54.569 54.000 0.000 0.000 0.876 285 D CB 0.167 40.965 40.800 -0.004 0.000 0.927 285 D HN 0.150 nan 8.370 nan 0.000 0.519 286 D N 0.121 120.515 120.400 -0.009 0.000 2.348 286 D HA -0.002 4.639 4.640 0.000 0.000 0.211 286 D C 0.651 176.952 176.300 0.002 0.000 0.998 286 D CA 0.315 54.309 54.000 -0.011 0.000 0.873 286 D CB 0.521 41.305 40.800 -0.028 0.000 0.925 286 D HN 0.195 nan 8.370 nan 0.000 0.524 287 V N -1.711 118.213 119.914 0.017 0.000 2.769 287 V HA 0.413 4.533 4.120 0.000 0.000 0.312 287 V C 0.203 176.306 176.094 0.015 0.000 1.061 287 V CA -0.735 61.580 62.300 0.025 0.000 0.931 287 V CB 2.710 34.572 31.823 0.066 0.000 1.010 287 V HN -0.275 nan 8.190 nan 0.000 0.433 288 D N 2.441 122.839 120.400 -0.002 0.000 2.350 288 D HA 0.285 4.925 4.640 0.000 0.000 0.213 288 D C 0.272 176.562 176.300 -0.016 0.000 1.031 288 D CA 1.195 55.189 54.000 -0.010 0.000 0.861 288 D CB 0.959 41.747 40.800 -0.021 0.000 0.926 288 D HN 0.743 nan 8.370 nan 0.000 0.520 289 L N -3.491 117.721 121.223 -0.018 0.000 3.020 289 L HA 0.476 4.816 4.340 0.000 0.000 0.273 289 L C -1.689 175.166 176.870 -0.025 0.000 1.018 289 L CA -1.103 53.724 54.840 -0.021 0.000 0.950 289 L CB 1.862 43.890 42.059 -0.053 0.000 1.510 289 L HN -0.397 nan 8.230 nan 0.000 0.404 290 V N 0.902 120.796 119.914 -0.032 0.000 2.555 290 V HA 0.833 4.953 4.120 0.000 0.000 0.302 290 V C -0.115 175.920 176.094 -0.099 0.000 1.038 290 V CA -0.158 62.087 62.300 -0.092 0.000 0.887 290 V CB 1.443 33.180 31.823 -0.143 0.000 0.991 290 V HN 0.846 nan 8.190 nan 0.000 0.434 291 S N 4.258 119.879 115.700 -0.130 0.000 2.549 291 S HA 0.750 5.220 4.470 0.000 0.000 0.280 291 S C -1.146 173.379 174.600 -0.124 0.000 1.109 291 S CA -0.876 57.284 58.200 -0.067 0.000 0.905 291 S CB 1.613 64.843 63.200 0.050 0.000 1.081 291 S HN 0.633 nan 8.310 nan 0.000 0.477 292 R N 2.863 123.158 120.500 -0.342 0.000 2.468 292 R HA 0.421 4.761 4.340 0.000 0.000 0.302 292 R C -1.485 174.552 176.300 -0.437 0.000 1.041 292 R CA -0.609 55.172 56.100 -0.531 0.000 0.899 292 R CB 0.935 30.543 30.300 -1.154 0.000 1.167 292 R HN 0.601 nan 8.270 nan 0.000 0.483 293 L N 3.583 124.699 121.223 -0.178 0.000 2.289 293 L HA 0.494 4.834 4.340 0.000 0.000 0.285 293 L C -0.343 176.457 176.870 -0.116 0.000 1.049 293 L CA -0.102 54.603 54.840 -0.224 0.000 0.804 293 L CB 1.024 42.767 42.059 -0.527 0.000 1.195 293 L HN 0.405 nan 8.230 nan 0.000 0.428 294 M N 5.463 125.018 119.600 -0.075 0.000 2.264 294 M HA 0.358 4.838 4.480 0.000 0.000 0.352 294 M C -1.045 175.295 176.300 0.067 0.000 1.173 294 M CA -0.154 55.152 55.300 0.010 0.000 1.075 294 M CB 1.119 33.722 32.600 0.006 0.000 1.621 294 M HN 0.609 nan 8.290 nan 0.000 0.457 295 F N 4.689 124.598 119.950 -0.070 0.000 2.573 295 F HA 0.476 5.003 4.527 0.000 0.000 0.316 295 F C -0.465 175.277 175.800 -0.096 0.000 1.148 295 F CA -0.535 57.406 58.000 -0.098 0.000 0.940 295 F CB 1.073 40.057 39.000 -0.025 0.000 1.214 295 F HN 0.594 nan 8.300 nan 0.000 0.448 296 M N 6.718 125.847 119.600 -0.785 0.000 2.632 296 M HA -0.262 4.218 4.480 0.000 0.000 0.184 296 M C 0.501 176.631 176.300 -0.283 0.000 0.976 296 M CA 1.048 55.981 55.300 -0.611 0.000 0.612 296 M CB -1.861 30.335 32.600 -0.673 0.000 1.181 296 M HN 0.962 nan 8.290 nan 0.000 0.840 297 Q N -3.136 116.540 119.800 -0.208 0.000 2.377 297 Q HA -0.228 4.112 4.340 0.000 0.000 0.234 297 Q C -0.129 175.830 176.000 -0.068 0.000 0.847 297 Q CA 1.338 57.071 55.803 -0.116 0.000 1.280 297 Q CB -0.902 27.772 28.738 -0.106 0.000 1.717 297 Q HN 0.584 nan 8.270 nan 0.000 0.579 298 V N 0.052 119.930 119.914 -0.061 0.000 3.049 298 V HA 0.433 4.553 4.120 0.000 0.000 0.309 298 V C -0.691 175.413 176.094 0.016 0.000 1.148 298 V CA -0.968 61.319 62.300 -0.021 0.000 0.990 298 V CB 2.060 33.863 31.823 -0.033 0.000 1.039 298 V HN 0.201 nan 8.190 nan 0.000 0.430 299 L N 3.994 125.229 121.223 0.020 0.000 2.455 299 L HA 0.268 4.608 4.340 0.000 0.000 0.272 299 L C 0.348 177.244 176.870 0.043 0.000 1.174 299 L CA 0.481 55.337 54.840 0.027 0.000 0.869 299 L CB 0.304 42.359 42.059 -0.006 0.000 1.130 299 L HN 0.725 nan 8.230 nan 0.000 0.474 300 H N 4.496 123.554 119.070 -0.020 0.000 2.722 300 H HA 0.090 4.646 4.556 0.000 0.000 0.328 300 H C 0.401 175.707 175.328 -0.038 0.000 1.067 300 H CA 0.304 56.343 56.048 -0.015 0.000 1.447 300 H CB 1.032 30.753 29.762 -0.068 0.000 1.469 300 H HN 0.723 nan 8.280 nan 0.000 0.544 301 K N 2.339 122.648 120.400 -0.152 0.000 2.366 301 K HA -0.028 4.292 4.320 0.000 0.000 0.198 301 K C 1.017 177.728 176.600 0.184 0.000 1.044 301 K CA 1.263 57.519 56.287 -0.052 0.000 0.973 301 K CB 0.517 33.018 32.500 0.001 0.000 0.767 301 K HN 0.707 nan 8.250 nan 0.000 0.475 302 T N -3.170 111.578 114.554 0.324 0.000 1.812 302 T HA 0.191 4.541 4.350 0.000 0.000 0.173 302 T C -0.980 173.906 174.700 0.309 0.000 0.710 302 T CA -0.493 61.824 62.100 0.361 0.000 1.065 302 T CB 0.206 69.171 68.868 0.162 0.000 3.214 302 T HN -0.073 nan 8.240 nan 0.000 0.403 303 Y N 0.823 121.023 120.300 -0.167 0.000 2.399 303 Y HA 0.633 5.183 4.550 0.000 0.000 0.327 303 Y C -0.379 175.217 175.900 -0.508 0.000 1.111 303 Y CA -1.229 56.629 58.100 -0.405 0.000 1.047 303 Y CB 1.621 39.889 38.460 -0.320 0.000 1.259 303 Y HN 0.942 nan 8.280 nan 0.000 0.434 304 A N 2.557 124.788 122.820 -0.982 0.000 2.498 304 A HA 0.398 4.718 4.320 0.000 0.000 0.239 304 A C 1.376 178.770 177.584 -0.317 0.000 1.068 304 A CA 0.520 52.182 52.037 -0.624 0.000 0.766 304 A CB 0.023 18.583 19.000 -0.733 0.000 1.003 304 A HN 1.231 nan 8.150 nan 0.000 0.497 305 G N 0.763 109.428 108.800 -0.226 0.000 2.446 305 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 305 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 305 G C 1.510 176.227 174.900 -0.305 0.000 1.168 305 G CA 1.862 46.844 45.100 -0.197 0.000 0.771 305 G HN 1.133 nan 8.290 nan 0.000 0.551 306 T N -0.813 113.528 114.554 -0.356 0.000 2.867 306 T HA 0.256 4.606 4.350 0.000 0.000 0.268 306 T C 2.531 177.088 174.700 -0.238 0.000 1.057 306 T CA 1.562 63.428 62.100 -0.389 0.000 1.136 306 T CB -0.264 68.389 68.868 -0.359 0.000 0.874 306 T HN 0.351 nan 8.240 nan 0.000 0.466 307 A N 1.696 124.383 122.820 -0.222 0.000 1.930 307 A HA -0.011 4.309 4.320 0.000 0.000 0.217 307 A C 2.596 180.247 177.584 0.113 0.000 1.175 307 A CA 1.938 53.880 52.037 -0.159 0.000 0.627 307 A CB -1.440 17.266 19.000 -0.489 0.000 0.815 307 A HN 0.535 nan 8.150 nan 0.000 0.443 308 T N 0.374 115.014 114.554 0.144 0.000 2.708 308 T HA -0.058 4.292 4.350 0.000 0.000 0.266 308 T C 2.203 176.948 174.700 0.075 0.000 1.037 308 T CA 1.650 63.880 62.100 0.216 0.000 1.146 308 T CB -0.418 68.518 68.868 0.113 0.000 0.865 308 T HN 0.592 nan 8.240 nan 0.000 0.435 309 A N 0.000 122.799 122.820 -0.035 0.000 1.969 309 A HA -0.093 4.227 4.320 0.000 0.000 0.218 309 A C 2.675 180.268 177.584 0.015 0.000 1.169 309 A CA 1.418 53.433 52.037 -0.037 0.000 0.635 309 A CB -1.236 17.664 19.000 -0.165 0.000 0.810 309 A HN 0.626 nan 8.150 nan 0.000 0.445 310 C N -1.287 118.037 119.300 0.041 0.000 2.486 310 C HA -0.007 4.453 4.460 0.000 0.000 0.279 310 C C 2.965 178.067 174.990 0.188 0.000 1.302 310 C CA 1.755 60.839 59.018 0.111 0.000 1.720 310 C CB -1.278 26.531 27.740 0.115 0.000 2.030 310 C HN 0.605 nan 8.230 nan 0.000 0.490 311 T N 0.051 114.759 114.554 0.256 0.000 2.746 311 T HA -0.049 4.301 4.350 0.000 0.000 0.267 311 T C 1.843 176.497 174.700 -0.077 0.000 1.039 311 T CA 1.825 63.983 62.100 0.098 0.000 1.142 311 T CB -0.734 68.270 68.868 0.228 0.000 0.866 311 T HN 0.698 nan 8.240 nan 0.000 0.444 312 G N 0.705 109.498 108.800 -0.012 0.000 2.408 312 G HA2 -0.155 3.805 3.960 0.000 0.000 0.217 312 G HA3 -0.155 3.805 3.960 0.000 0.000 0.217 312 G C 1.897 176.775 174.900 -0.037 0.000 1.150 312 G CA 0.926 46.004 45.100 -0.036 0.000 0.776 312 G HN 0.474 nan 8.290 nan 0.000 0.542 313 S N 0.971 116.665 115.700 -0.011 0.000 2.356 313 S HA -0.027 4.443 4.470 0.000 0.000 0.223 313 S C 2.805 177.384 174.600 -0.035 0.000 1.032 313 S CA 1.228 59.425 58.200 -0.004 0.000 1.005 313 S CB -0.376 62.840 63.200 0.025 0.000 0.867 313 S HN 0.567 nan 8.310 nan 0.000 0.449 314 A N 1.573 124.348 122.820 -0.074 0.000 1.933 314 A HA 0.094 4.414 4.320 0.000 0.000 0.218 314 A C 2.348 179.836 177.584 -0.160 0.000 1.175 314 A CA 1.684 53.639 52.037 -0.136 0.000 0.628 314 A CB -1.114 17.701 19.000 -0.308 0.000 0.814 314 A HN 0.522 nan 8.150 nan 0.000 0.444 315 A N -0.668 122.047 122.820 -0.175 0.000 1.997 315 A HA -0.201 4.119 4.320 0.000 0.000 0.221 315 A C 2.060 179.596 177.584 -0.081 0.000 1.172 315 A CA 1.715 53.670 52.037 -0.136 0.000 0.645 315 A CB -0.341 18.589 19.000 -0.117 0.000 0.813 315 A HN 0.386 nan 8.150 nan 0.000 0.454 316 R N -1.046 119.418 120.500 -0.060 0.000 2.362 316 R HA 0.332 4.672 4.340 0.000 0.000 0.227 316 R C -0.219 176.065 176.300 -0.027 0.000 0.905 316 R CA 0.013 56.092 56.100 -0.035 0.000 1.067 316 R CB -0.208 30.078 30.300 -0.023 0.000 1.078 316 R HN 0.504 nan 8.270 nan 0.000 0.516 317 I N 3.820 124.370 120.570 -0.032 0.000 2.291 317 I HA 0.173 4.343 4.170 0.000 0.000 0.292 317 I C -2.156 173.949 176.117 -0.020 0.000 1.064 317 I CA -2.177 59.111 61.300 -0.019 0.000 1.269 317 I CB 1.230 39.222 38.000 -0.013 0.000 1.418 317 I HN -0.365 nan 8.210 nan 0.000 0.485 318 P HA 0.040 nan 4.420 nan 0.000 0.260 318 P C 0.885 178.184 177.300 -0.002 0.000 1.185 318 P CA 0.733 63.828 63.100 -0.007 0.000 0.763 318 P CB 0.567 32.266 31.700 -0.002 0.000 0.776 319 G N 1.908 110.707 108.800 -0.001 0.000 2.253 319 G HA2 -0.199 3.761 3.960 0.000 0.000 0.209 319 G HA3 -0.199 3.761 3.960 0.000 0.000 0.209 319 G C 0.337 175.242 174.900 0.009 0.000 0.997 319 G CA 0.097 45.203 45.100 0.010 0.000 0.640 319 G HN 0.756 nan 8.290 nan 0.000 0.496 320 T N -0.203 114.344 114.554 -0.012 0.000 2.900 320 T HA 0.564 4.914 4.350 0.000 0.000 0.307 320 T C 1.857 176.527 174.700 -0.049 0.000 1.065 320 T CA 0.104 62.190 62.100 -0.024 0.000 1.105 320 T CB 1.145 69.978 68.868 -0.058 0.000 0.979 320 T HN 0.362 nan 8.240 nan 0.000 0.544 321 I N 1.561 122.096 120.570 -0.059 0.000 2.236 321 I HA -0.223 3.947 4.170 0.000 0.000 0.249 321 I C 2.520 178.511 176.117 -0.210 0.000 1.102 321 I CA 1.223 62.426 61.300 -0.162 0.000 1.365 321 I CB -0.581 37.267 38.000 -0.253 0.000 1.051 321 I HN 0.539 nan 8.210 nan 0.000 0.420 322 V N 0.966 120.729 119.914 -0.251 0.000 2.307 322 V HA -0.287 3.833 4.120 0.000 0.000 0.245 322 V C 2.336 178.322 176.094 -0.179 0.000 1.045 322 V CA 2.227 64.344 62.300 -0.304 0.000 1.024 322 V CB -0.930 30.553 31.823 -0.568 0.000 0.651 322 V HN 0.570 nan 8.190 nan 0.000 0.449 323 N N 0.048 118.665 118.700 -0.139 0.000 2.149 323 N HA -0.254 4.486 4.740 0.000 0.000 0.188 323 N C 1.930 177.415 175.510 -0.041 0.000 1.019 323 N CA 1.919 54.922 53.050 -0.079 0.000 0.857 323 N CB 0.013 38.464 38.487 -0.059 0.000 0.997 323 N HN 0.622 nan 8.380 nan 0.000 0.426 324 Q N 0.055 119.841 119.800 -0.022 0.000 2.046 324 Q HA -0.045 4.295 4.340 0.000 0.000 0.200 324 Q C 2.239 178.261 176.000 0.037 0.000 0.975 324 Q CA 1.168 56.988 55.803 0.028 0.000 0.836 324 Q CB 0.026 28.815 28.738 0.085 0.000 0.896 324 Q HN 0.170 nan 8.270 nan 0.000 0.428 325 V N 0.941 120.870 119.914 0.026 0.000 2.515 325 V HA -0.140 3.980 4.120 0.000 0.000 0.250 325 V C 0.974 177.071 176.094 0.004 0.000 1.058 325 V CA 0.498 62.819 62.300 0.034 0.000 1.064 325 V CB -0.261 31.568 31.823 0.010 0.000 0.675 325 V HN 0.261 nan 8.190 nan 0.000 0.461 326 L N 1.471 122.679 121.223 -0.025 0.000 2.513 326 L HA 0.083 4.423 4.340 0.000 0.000 0.272 326 L C 0.884 177.746 176.870 -0.012 0.000 1.187 326 L CA 0.501 55.323 54.840 -0.031 0.000 0.895 326 L CB 0.108 42.137 42.059 -0.051 0.000 1.147 326 L HN 0.269 nan 8.230 nan 0.000 0.483 327 R N 4.709 125.204 120.500 -0.008 0.000 2.484 327 R HA -0.019 4.321 4.340 0.000 0.000 0.293 327 R C -0.182 176.113 176.300 -0.007 0.000 1.023 327 R CA -0.408 55.691 56.100 -0.002 0.000 1.037 327 R CB 0.138 30.439 30.300 0.002 0.000 0.951 327 R HN 0.725 nan 8.270 nan 0.000 0.418 328 D N 3.037 123.435 120.400 -0.005 0.000 2.493 328 D HA -0.075 4.565 4.640 0.000 0.000 0.240 328 D C 0.455 176.752 176.300 -0.006 0.000 1.142 328 D CA 0.772 54.768 54.000 -0.006 0.000 0.872 328 D CB 1.028 41.826 40.800 -0.003 0.000 1.173 328 D HN 0.733 nan 8.370 nan 0.000 0.467 329 T N 0.858 115.407 114.554 -0.009 0.000 3.134 329 T HA 0.383 4.733 4.350 0.000 0.000 0.260 329 T C 1.250 175.947 174.700 -0.006 0.000 1.027 329 T CA 0.301 62.397 62.100 -0.008 0.000 0.913 329 T CB 0.280 69.142 68.868 -0.011 0.000 1.046 329 T HN 0.583 nan 8.240 nan 0.000 0.553 330 G N 2.520 111.317 108.800 -0.005 0.000 2.651 330 G HA2 -0.360 3.600 3.960 0.000 0.000 0.315 330 G HA3 -0.360 3.600 3.960 0.000 0.000 0.315 330 G C 0.313 175.210 174.900 -0.005 0.000 1.258 330 G CA 0.664 45.761 45.100 -0.004 0.000 1.002 330 G HN 0.471 nan 8.290 nan 0.000 0.551 331 D N 1.605 122.003 120.400 -0.004 0.000 2.340 331 D HA 0.191 4.831 4.640 0.000 0.000 0.220 331 D C 1.146 177.443 176.300 -0.005 0.000 1.039 331 D CA 0.486 54.483 54.000 -0.005 0.000 0.866 331 D CB 0.096 40.893 40.800 -0.004 0.000 0.913 331 D HN 0.562 nan 8.370 nan 0.000 0.523 332 E N 1.082 121.279 120.200 -0.005 0.000 2.415 332 E HA -0.060 4.290 4.350 0.000 0.000 0.260 332 E C 0.217 176.814 176.600 -0.005 0.000 1.016 332 E CA 0.038 56.436 56.400 -0.005 0.000 0.924 332 E CB 0.607 30.304 29.700 -0.005 0.000 0.961 332 E HN -0.011 nan 8.360 nan 0.000 0.459 333 D N 2.492 122.889 120.400 -0.004 0.000 2.355 333 D HA -0.023 4.617 4.640 0.000 0.000 0.218 333 D C -0.139 176.159 176.300 -0.003 0.000 1.004 333 D CA 0.500 54.498 54.000 -0.004 0.000 0.880 333 D CB 0.286 41.085 40.800 -0.002 0.000 0.911 333 D HN 0.286 nan 8.370 nan 0.000 0.528 334 T N 0.920 115.472 114.554 -0.003 0.000 2.884 334 T HA 0.273 4.623 4.350 0.000 0.000 0.298 334 T C 0.293 174.987 174.700 -0.010 0.000 0.998 334 T CA -0.436 61.663 62.100 -0.003 0.000 1.124 334 T CB 1.850 70.718 68.868 -0.000 0.000 0.931 334 T HN -0.092 nan 8.240 nan 0.000 0.531 335 V N 3.373 123.278 119.914 -0.016 0.000 2.513 335 V HA 0.665 4.785 4.120 0.000 0.000 0.299 335 V C -0.501 175.574 176.094 -0.031 0.000 1.035 335 V CA -1.155 61.129 62.300 -0.028 0.000 0.889 335 V CB 1.362 33.159 31.823 -0.043 0.000 0.988 335 V HN 0.812 nan 8.190 nan 0.000 0.440 336 R N 5.742 126.224 120.500 -0.030 0.000 2.215 336 R HA 0.614 4.954 4.340 0.000 0.000 0.336 336 R C -0.822 175.452 176.300 -0.045 0.000 0.996 336 R CA -0.436 55.649 56.100 -0.025 0.000 0.847 336 R CB 1.464 31.759 30.300 -0.007 0.000 1.127 336 R HN 0.770 nan 8.270 nan 0.000 0.465 337 I N 1.918 122.442 120.570 -0.076 0.000 2.304 337 I HA 0.191 4.361 4.170 0.000 0.000 0.291 337 I C 1.009 177.085 176.117 -0.068 0.000 1.018 337 I CA -0.259 60.952 61.300 -0.149 0.000 1.260 337 I CB 1.683 39.462 38.000 -0.369 0.000 1.390 337 I HN 0.698 nan 8.210 nan 0.000 0.475 338 G N 5.559 114.339 108.800 -0.033 0.000 2.741 338 G HA2 0.203 4.163 3.960 0.000 0.000 0.301 338 G HA3 0.203 4.163 3.960 0.000 0.000 0.301 338 G C -0.023 174.869 174.900 -0.013 0.000 0.834 338 G CA -0.284 44.856 45.100 0.067 0.000 1.683 338 G HN 0.829 nan 8.290 nan 0.000 0.506 339 H N 1.118 120.187 119.070 -0.001 0.000 2.505 339 H HA 0.453 5.009 4.556 0.000 0.000 0.358 339 H C -1.783 173.632 175.328 0.145 0.000 1.304 339 H CA -2.069 53.993 56.048 0.023 0.000 1.393 339 H CB 0.730 30.545 29.762 0.088 0.000 1.591 339 H HN 0.069 nan 8.280 nan 0.000 0.595 340 P HA -0.140 nan 4.420 nan 0.000 0.217 340 P C 0.510 178.049 177.300 0.399 0.000 1.148 340 P CA 2.637 65.858 63.100 0.202 0.000 0.828 340 P CB 0.072 31.809 31.700 0.062 0.000 0.783 341 A N -2.484 120.481 122.820 0.241 0.000 2.545 341 A HA 0.627 4.947 4.320 0.000 0.000 0.263 341 A C 0.910 178.432 177.584 -0.105 0.000 1.202 341 A CA 0.583 52.746 52.037 0.210 0.000 0.959 341 A CB 0.311 19.558 19.000 0.411 0.000 1.124 341 A HN 0.304 nan 8.150 nan 0.000 0.543 342 G N -1.488 106.944 108.800 -0.614 0.000 2.356 342 G HA2 0.448 4.408 3.960 0.000 0.000 0.281 342 G HA3 0.448 4.408 3.960 0.000 0.000 0.281 342 G C -1.829 172.846 174.900 -0.374 0.000 1.246 342 G CA 0.201 45.087 45.100 -0.358 0.000 0.889 342 G HN 0.566 nan 8.290 nan 0.000 0.486 343 V N 0.913 120.819 119.914 -0.013 0.000 2.577 343 V HA 0.662 4.782 4.120 0.000 0.000 0.303 343 V C -0.545 175.642 176.094 0.155 0.000 1.042 343 V CA -0.561 61.785 62.300 0.075 0.000 0.872 343 V CB 1.573 33.411 31.823 0.024 0.000 0.998 343 V HN 0.860 nan 8.190 nan 0.000 0.423 344 I N 7.094 127.755 120.570 0.153 0.000 2.389 344 I HA 0.658 4.828 4.170 0.000 0.000 0.288 344 I C -2.503 173.625 176.117 0.018 0.000 0.999 344 I CA -2.343 59.005 61.300 0.080 0.000 1.129 344 I CB 2.826 40.848 38.000 0.038 0.000 1.288 344 I HN 0.459 nan 8.210 nan 0.000 0.444 345 P HA 0.213 nan 4.420 nan 0.000 0.284 345 P C -1.245 176.062 177.300 0.012 0.000 1.253 345 P CA -0.265 62.841 63.100 0.010 0.000 0.800 345 P CB 2.145 33.855 31.700 0.016 0.000 0.961 346 V N 4.069 123.986 119.914 0.005 0.000 2.638 346 V HA 0.284 4.404 4.120 0.000 0.000 0.306 346 V C -0.728 175.377 176.094 0.018 0.000 1.052 346 V CA -0.949 61.362 62.300 0.019 0.000 0.885 346 V CB 2.331 34.164 31.823 0.017 0.000 0.999 346 V HN 0.224 nan 8.190 nan 0.000 0.424 347 V N 5.882 125.815 119.914 0.031 0.000 2.432 347 V HA 0.544 4.664 4.120 0.000 0.000 0.271 347 V C 0.351 176.461 176.094 0.027 0.000 1.046 347 V CA 0.097 62.411 62.300 0.023 0.000 0.945 347 V CB 1.122 32.958 31.823 0.023 0.000 0.992 347 V HN 0.920 nan 8.190 nan 0.000 0.471 348 S N 5.882 121.590 115.700 0.014 0.000 2.779 348 S HA 0.658 5.128 4.470 0.000 0.000 0.293 348 S C -0.619 173.984 174.600 0.005 0.000 1.150 348 S CA -0.341 57.866 58.200 0.012 0.000 1.057 348 S CB 0.882 64.082 63.200 0.001 0.000 1.021 348 S HN 0.577 nan 8.310 nan 0.000 0.485 349 I N 3.147 123.723 120.570 0.009 0.000 2.439 349 I HA 0.462 4.632 4.170 0.000 0.000 0.283 349 I C -0.969 175.151 176.117 0.006 0.000 1.023 349 I CA -0.770 60.532 61.300 0.003 0.000 1.100 349 I CB 1.855 39.855 38.000 -0.000 0.000 1.238 349 I HN 0.235 nan 8.210 nan 0.000 0.445 350 V N 6.673 126.589 119.914 0.003 0.000 2.376 350 V HA 0.395 4.515 4.120 0.000 0.000 0.287 350 V C -0.203 175.892 176.094 0.002 0.000 1.015 350 V CA -0.771 61.532 62.300 0.005 0.000 0.834 350 V CB 1.616 33.442 31.823 0.004 0.000 1.001 350 V HN 0.540 nan 8.190 nan 0.000 0.428 351 K N 2.956 123.357 120.400 0.003 0.000 2.235 351 K HA 0.371 4.691 4.320 0.000 0.000 0.266 351 K C -0.112 176.491 176.600 0.004 0.000 0.980 351 K CA -0.565 55.723 56.287 0.002 0.000 0.849 351 K CB 1.478 33.978 32.500 0.000 0.000 1.098 351 K HN 0.756 nan 8.250 nan 0.000 0.445 352 D N 1.818 122.220 120.400 0.004 0.000 2.705 352 D HA -0.188 4.452 4.640 0.000 0.000 0.240 352 D C 0.834 177.139 176.300 0.008 0.000 1.137 352 D CA 1.653 55.656 54.000 0.005 0.000 0.677 352 D CB -1.003 39.800 40.800 0.005 0.000 1.049 352 D HN 0.982 nan 8.370 nan 0.000 0.427 353 G N -0.204 108.601 108.800 0.008 0.000 2.196 353 G HA2 -0.381 3.579 3.960 0.000 0.000 0.268 353 G HA3 -0.381 3.579 3.960 0.000 0.000 0.268 353 G C 0.413 175.321 174.900 0.014 0.000 0.975 353 G CA 0.723 45.830 45.100 0.011 0.000 0.648 353 G HN 0.541 nan 8.290 nan 0.000 0.538 354 K N 1.082 121.490 120.400 0.014 0.000 2.253 354 K HA 0.515 4.835 4.320 0.000 0.000 0.277 354 K C 0.372 176.983 176.600 0.018 0.000 1.053 354 K CA -0.456 55.841 56.287 0.017 0.000 0.892 354 K CB 1.316 33.824 32.500 0.015 0.000 1.102 354 K HN 0.050 nan 8.250 nan 0.000 0.469 355 V N 5.391 125.320 119.914 0.026 0.000 2.446 355 V HA 0.035 4.155 4.120 0.000 0.000 0.276 355 V C 1.239 177.351 176.094 0.031 0.000 1.030 355 V CA 0.458 62.777 62.300 0.032 0.000 1.033 355 V CB 0.594 32.444 31.823 0.046 0.000 0.993 355 V HN 0.770 nan 8.190 nan 0.000 0.477 356 E N 3.183 123.395 120.200 0.020 0.000 2.447 356 E HA 0.206 4.556 4.350 0.000 0.000 0.204 356 E C 0.307 176.909 176.600 0.003 0.000 0.977 356 E CA 0.023 56.427 56.400 0.006 0.000 0.950 356 E CB 0.905 30.602 29.700 -0.005 0.000 0.975 356 E HN 0.549 nan 8.360 nan 0.000 0.496 357 K N 0.284 120.697 120.400 0.021 0.000 2.550 357 K HA 0.504 4.824 4.320 0.000 0.000 0.252 357 K C -1.939 174.697 176.600 0.060 0.000 0.943 357 K CA -0.310 55.996 56.287 0.033 0.000 0.806 357 K CB 2.117 34.625 32.500 0.014 0.000 1.289 357 K HN -0.027 nan 8.250 nan 0.000 0.435 358 A N 2.610 125.492 122.820 0.102 0.000 3.082 358 A HA 0.695 5.015 4.320 0.000 0.000 0.328 358 A C -1.210 176.492 177.584 0.197 0.000 1.089 358 A CA -0.316 51.800 52.037 0.130 0.000 0.802 358 A CB 0.729 19.815 19.000 0.144 0.000 1.138 358 A HN 0.582 nan 8.150 nan 0.000 0.474 359 A N 2.026 124.929 122.820 0.140 0.000 2.273 359 A HA 0.736 5.056 4.320 0.000 0.000 0.315 359 A C -0.401 177.262 177.584 0.132 0.000 1.256 359 A CA -0.471 51.654 52.037 0.146 0.000 0.851 359 A CB 0.189 19.238 19.000 0.081 0.000 1.172 359 A HN 1.263 nan 8.150 nan 0.000 0.508 360 L N 1.473 122.805 121.223 0.183 0.000 2.330 360 L HA 0.681 5.021 4.340 0.000 0.000 0.271 360 L C -0.233 176.703 176.870 0.109 0.000 1.013 360 L CA -0.920 53.998 54.840 0.131 0.000 0.816 360 L CB 0.637 42.770 42.059 0.124 0.000 1.287 360 L HN 0.404 nan 8.230 nan 0.000 0.435 361 I N 2.653 123.267 120.570 0.074 0.000 2.452 361 I HA 0.337 4.507 4.170 0.000 0.000 0.287 361 I C 0.306 176.459 176.117 0.060 0.000 1.079 361 I CA 0.190 61.524 61.300 0.057 0.000 1.387 361 I CB 0.188 38.214 38.000 0.043 0.000 1.404 361 I HN 0.714 nan 8.210 nan 0.000 0.522 362 R N 3.989 124.521 120.500 0.054 0.000 3.029 362 R HA 0.746 5.086 4.340 0.000 0.000 0.239 362 R C -0.413 175.906 176.300 0.033 0.000 1.351 362 R CA -0.841 55.289 56.100 0.050 0.000 1.052 362 R CB 1.195 31.530 30.300 0.060 0.000 1.354 362 R HN 0.477 nan 8.270 nan 0.000 0.499 363 T N -0.527 114.044 114.554 0.029 0.000 2.932 363 T HA 0.753 5.103 4.350 0.000 0.000 0.318 363 T C -1.664 173.044 174.700 0.014 0.000 1.265 363 T CA -0.427 61.684 62.100 0.019 0.000 1.036 363 T CB 2.001 70.881 68.868 0.020 0.000 1.209 363 T HN 0.679 nan 8.240 nan 0.000 0.484 364 A N 2.434 125.254 122.820 0.001 0.000 2.606 364 A HA 0.937 5.257 4.320 0.000 0.000 0.293 364 A C -1.344 176.226 177.584 -0.024 0.000 1.082 364 A CA -0.769 51.262 52.037 -0.011 0.000 0.685 364 A CB 1.864 20.848 19.000 -0.026 0.000 1.284 364 A HN 0.720 nan 8.150 nan 0.000 0.408 365 R N 0.873 121.354 120.500 -0.032 0.000 2.535 365 R HA 0.360 4.700 4.340 0.000 0.000 0.274 365 R C -0.929 175.342 176.300 -0.048 0.000 1.090 365 R CA -0.651 55.428 56.100 -0.034 0.000 0.930 365 R CB 1.532 31.823 30.300 -0.015 0.000 1.223 365 R HN 0.929 nan 8.270 nan 0.000 0.441 366 R N 4.749 125.214 120.500 -0.059 0.000 2.421 366 R HA 0.081 4.421 4.340 0.000 0.000 0.305 366 R C 0.441 176.724 176.300 -0.028 0.000 1.039 366 R CA 0.331 56.397 56.100 -0.056 0.000 1.003 366 R CB 0.392 30.655 30.300 -0.060 0.000 0.959 366 R HN 0.661 nan 8.270 nan 0.000 0.427 367 I N 3.497 124.058 120.570 -0.014 0.000 2.556 367 I HA 0.074 4.244 4.170 0.000 0.000 0.251 367 I C 1.070 177.187 176.117 0.000 0.000 1.105 367 I CA 0.597 61.896 61.300 -0.002 0.000 1.436 367 I CB 0.224 38.229 38.000 0.010 0.000 1.139 367 I HN 0.552 nan 8.210 nan 0.000 0.438 368 M N 0.465 120.067 119.600 0.003 0.000 2.531 368 M HA 0.325 4.805 4.480 0.000 0.000 0.286 368 M C -1.769 174.530 176.300 -0.001 0.000 1.232 368 M CA -0.529 54.773 55.300 0.003 0.000 0.877 368 M CB 2.860 35.465 32.600 0.009 0.000 1.726 368 M HN 0.046 nan 8.290 nan 0.000 0.463 369 E N 2.154 122.345 120.200 -0.015 0.000 2.340 369 E HA 0.858 5.208 4.350 0.000 0.000 0.273 369 E C -0.860 175.697 176.600 -0.072 0.000 0.891 369 E CA -0.772 55.602 56.400 -0.043 0.000 0.757 369 E CB 2.790 32.456 29.700 -0.056 0.000 1.231 369 E HN 0.858 nan 8.360 nan 0.000 0.439 370 G N 1.171 109.873 108.800 -0.163 0.000 2.455 370 G HA2 0.187 4.147 3.960 0.000 0.000 0.223 370 G HA3 0.187 4.147 3.960 0.000 0.000 0.223 370 G C -2.057 172.583 174.900 -0.434 0.000 1.226 370 G CA -0.795 44.176 45.100 -0.216 0.000 0.948 370 G HN 0.399 nan 8.290 nan 0.000 0.478 371 Y N 0.309 120.582 120.300 -0.044 0.000 2.361 371 Y HA 0.563 5.113 4.550 0.000 0.000 0.337 371 Y C 0.642 176.452 175.900 -0.150 0.000 0.965 371 Y CA -0.914 57.107 58.100 -0.131 0.000 1.091 371 Y CB 2.166 40.477 38.460 -0.249 0.000 1.182 371 Y HN 0.497 nan 8.280 nan 0.000 0.450 372 V N 0.338 120.257 119.914 0.007 0.000 2.834 372 V HA 0.349 4.469 4.120 0.000 0.000 0.301 372 V C -0.910 175.139 176.094 -0.075 0.000 1.066 372 V CA -1.093 61.219 62.300 0.021 0.000 1.052 372 V CB 0.543 32.383 31.823 0.028 0.000 1.021 372 V HN 0.604 nan 8.190 nan 0.000 0.480 373 Y N 1.487 121.828 120.300 0.067 0.000 2.341 373 Y HA 0.635 5.185 4.550 -0.000 0.000 0.337 373 Y C 0.237 176.163 175.900 0.044 0.000 1.014 373 Y CA -0.702 57.430 58.100 0.053 0.000 1.111 373 Y CB 2.079 40.562 38.460 0.039 0.000 1.194 373 Y HN 0.699 nan 8.280 nan 0.000 0.462 374 V N 0.352 120.372 119.914 0.176 0.000 2.555 374 V HA 0.503 4.623 4.120 0.000 0.000 0.302 374 V C -0.440 175.724 176.094 0.117 0.000 1.038 374 V CA -1.181 61.194 62.300 0.125 0.000 0.887 374 V CB 1.768 33.644 31.823 0.088 0.000 0.991 374 V HN 0.830 nan 8.190 nan 0.000 0.434 375 E N 2.818 123.072 120.200 0.090 0.000 2.265 375 E HA 0.192 4.542 4.350 0.000 0.000 0.272 375 E C 0.695 177.329 176.600 0.055 0.000 1.067 375 E CA -0.192 56.248 56.400 0.067 0.000 0.900 375 E CB 1.072 30.801 29.700 0.049 0.000 1.017 375 E HN 0.765 nan 8.360 nan 0.000 0.431 376 K N 3.015 123.446 120.400 0.052 0.000 2.103 376 K HA -0.204 4.116 4.320 0.000 0.000 0.207 376 K C 1.709 178.328 176.600 0.032 0.000 1.048 376 K CA 1.549 57.861 56.287 0.042 0.000 0.930 376 K CB -0.016 32.507 32.500 0.039 0.000 0.716 376 K HN 0.575 nan 8.250 nan 0.000 0.444 377 A N 0.954 123.791 122.820 0.029 0.000 2.067 377 A HA -0.121 4.199 4.320 0.000 0.000 0.219 377 A C 1.383 178.981 177.584 0.023 0.000 1.158 377 A CA 1.244 53.294 52.037 0.022 0.000 0.661 377 A CB -0.083 18.928 19.000 0.019 0.000 0.801 377 A HN 0.059 nan 8.150 nan 0.000 0.452 378 K N -0.319 120.098 120.400 0.028 0.000 2.487 378 K HA 0.231 4.551 4.320 0.000 0.000 0.192 378 K C 0.746 177.362 176.600 0.027 0.000 1.027 378 K CA 0.304 56.608 56.287 0.027 0.000 1.054 378 K CB -0.013 32.507 32.500 0.032 0.000 0.824 378 K HN 0.511 nan 8.250 nan 0.000 0.510 379 L N 0.710 121.950 121.223 0.028 0.000 2.700 379 L HA 0.123 4.463 4.340 0.000 0.000 0.234 379 L C 0.497 177.380 176.870 0.021 0.000 1.156 379 L CA -0.199 54.657 54.840 0.026 0.000 0.946 379 L CB 0.426 42.503 42.059 0.031 0.000 1.216 379 L HN -0.220 nan 8.230 nan 0.000 0.493 380 V N 0.000 119.925 119.914 0.018 0.000 2.409 380 V HA 0.000 4.120 4.120 0.000 0.000 0.244 380 V CA 0.000 62.309 62.300 0.014 0.000 1.235 380 V CB 0.000 31.831 31.823 0.014 0.000 1.184 380 V HN 0.000 nan 8.190 nan 0.000 0.556