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 3o0k_1_C DATA FIRST_RESID 21 DATA SEQUENCE TVPTVKLNDG NHIPQLGYGV WQISNDEAVS AVSEALKAGY RHIDTATIYG DATA SEQUENCE NEEGVGKAIN GSGIARADIF LTTKLWNSDQ GYESTLKAFD TSLKKLGTDY DATA SEQUENCE VDLYLIHWPM PSKDLFMETW RAFIKLKEEG RVKSIGVSNF RTADLERLIK DATA SEQUENCE ESGVTPVLNQ IELHPQFQQD ELRLFHGKHD IATEAWSPLG XXXLLEDPTL DATA SEQUENCE KSIAEKHAKS VAQIILRWHI ETGNIVIPKS ITPARIKENF DIFDFTLNGT DATA SEQUENCE DHDAITKLD 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 21 T HA 0.000 nan 4.350 nan 0.000 0.228 21 T C 0.000 174.320 174.700 -0.634 0.000 1.109 21 T CA 0.000 61.946 62.100 -0.256 0.000 1.349 21 T CB 0.000 68.784 68.868 -0.141 0.000 0.612 22 V N 4.448 123.977 119.914 -0.642 0.000 2.389 22 V HA 0.359 4.480 4.120 0.003 0.000 0.264 22 V C -1.833 173.969 176.094 -0.487 0.000 1.049 22 V CA -1.078 60.678 62.300 -0.906 0.000 0.932 22 V CB 0.411 31.906 31.823 -0.547 0.000 1.011 22 V HN 0.707 nan 8.190 nan 0.000 0.475 23 P HA 0.214 nan 4.420 nan 0.000 0.269 23 P C -0.008 177.228 177.300 -0.107 0.000 1.217 23 P CA -0.009 62.974 63.100 -0.195 0.000 0.783 23 P CB 0.309 31.944 31.700 -0.110 0.000 0.898 24 T N -1.879 112.649 114.554 -0.045 0.000 2.918 24 T HA 0.562 4.913 4.350 0.003 0.000 0.286 24 T C -0.429 174.291 174.700 0.033 0.000 1.026 24 T CA -0.781 61.322 62.100 0.006 0.000 1.031 24 T CB 0.846 69.745 68.868 0.051 0.000 1.046 24 T HN 0.066 nan 8.240 nan 0.000 0.479 25 V N 2.589 122.508 119.914 0.008 0.000 2.398 25 V HA 0.490 4.612 4.120 0.003 0.000 0.286 25 V C 0.256 176.314 176.094 -0.059 0.000 1.026 25 V CA -0.985 61.306 62.300 -0.015 0.000 0.868 25 V CB 1.324 33.125 31.823 -0.036 0.000 0.982 25 V HN 1.018 nan 8.190 nan 0.000 0.443 26 K N 5.214 125.554 120.400 -0.099 0.000 2.339 26 K HA 0.464 4.786 4.320 0.003 0.000 0.286 26 K C -0.817 175.658 176.600 -0.209 0.000 1.050 26 K CA 0.131 56.229 56.287 -0.314 0.000 0.956 26 K CB 0.342 32.709 32.500 -0.222 0.000 0.990 26 K HN 0.599 nan 8.250 nan 0.000 0.475 27 L N 3.466 124.551 121.223 -0.229 0.000 2.358 27 L HA 0.313 4.655 4.340 0.003 0.000 0.268 27 L C 1.247 178.065 176.870 -0.086 0.000 1.032 27 L CA -0.908 53.867 54.840 -0.109 0.000 0.805 27 L CB 1.193 43.219 42.059 -0.055 0.000 1.253 27 L HN 0.863 nan 8.230 nan 0.000 0.452 28 N N -0.204 118.472 118.700 -0.039 0.000 2.519 28 N HA -0.197 4.544 4.740 0.003 0.000 0.186 28 N C 0.582 176.084 175.510 -0.014 0.000 1.062 28 N CA 1.033 54.070 53.050 -0.022 0.000 0.910 28 N CB -0.389 38.099 38.487 0.002 0.000 0.958 28 N HN 0.661 nan 8.380 nan 0.000 0.445 29 D N -2.471 117.920 120.400 -0.014 0.000 2.368 29 D HA 0.217 4.859 4.640 0.003 0.000 0.218 29 D C 1.246 177.535 176.300 -0.019 0.000 1.112 29 D CA 0.075 54.071 54.000 -0.007 0.000 0.834 29 D CB -0.382 40.423 40.800 0.008 0.000 0.953 29 D HN 0.278 nan 8.370 nan 0.000 0.505 30 G N 0.173 108.941 108.800 -0.052 0.000 2.205 30 G HA2 -0.343 3.618 3.960 0.003 0.000 0.261 30 G HA3 -0.343 3.618 3.960 0.003 0.000 0.261 30 G C 0.366 175.222 174.900 -0.074 0.000 0.980 30 G CA 0.158 45.222 45.100 -0.060 0.000 0.632 30 G HN 0.608 nan 8.290 nan 0.000 0.533 31 N N 0.624 119.295 118.700 -0.049 0.000 2.354 31 N HA 0.505 5.246 4.740 0.003 0.000 0.246 31 N C -0.198 175.244 175.510 -0.113 0.000 1.285 31 N CA 0.099 53.174 53.050 0.042 0.000 0.925 31 N CB 0.326 38.878 38.487 0.107 0.000 1.174 31 N HN 0.442 nan 8.380 nan 0.000 0.478 32 H N -0.193 118.935 119.070 0.096 0.000 2.717 32 H HA 0.562 5.120 4.556 0.003 0.000 0.366 32 H C -0.696 174.637 175.328 0.007 0.000 1.132 32 H CA -0.579 55.491 56.048 0.038 0.000 1.180 32 H CB 1.636 31.413 29.762 0.026 0.000 1.678 32 H HN 0.407 nan 8.280 nan 0.000 0.537 33 I N 3.222 123.737 120.570 -0.092 0.000 2.545 33 I HA 0.421 4.593 4.170 0.003 0.000 0.292 33 I C -2.748 173.191 176.117 -0.296 0.000 1.040 33 I CA -2.723 58.251 61.300 -0.543 0.000 1.068 33 I CB 2.291 39.776 38.000 -0.859 0.000 1.251 33 I HN 0.385 nan 8.210 nan 0.000 0.424 34 P HA 0.083 nan 4.420 nan 0.000 0.268 34 P C -0.302 177.048 177.300 0.084 0.000 1.204 34 P CA 0.055 63.148 63.100 -0.013 0.000 0.768 34 P CB 0.641 32.415 31.700 0.123 0.000 0.842 35 Q N 1.717 121.554 119.800 0.063 0.000 2.291 35 Q HA -0.068 4.274 4.340 0.003 0.000 0.205 35 Q C 0.168 176.277 176.000 0.181 0.000 0.970 35 Q CA 0.777 56.643 55.803 0.105 0.000 0.876 35 Q CB -0.010 28.784 28.738 0.094 0.000 0.935 35 Q HN 0.290 nan 8.270 nan 0.000 0.455 36 L N -0.086 121.274 121.223 0.229 0.000 2.322 36 L HA 0.654 4.996 4.340 0.003 0.000 0.281 36 L C -0.488 176.523 176.870 0.234 0.000 1.014 36 L CA -0.235 54.751 54.840 0.243 0.000 0.815 36 L CB 1.781 44.019 42.059 0.299 0.000 1.247 36 L HN -0.055 nan 8.230 nan 0.000 0.421 37 G N 2.621 111.437 108.800 0.028 0.000 2.533 37 G HA2 0.369 4.331 3.960 0.003 0.000 0.304 37 G HA3 0.369 4.331 3.960 0.003 0.000 0.304 37 G C -2.127 172.835 174.900 0.102 0.000 1.263 37 G CA -0.530 44.406 45.100 -0.273 0.000 0.964 37 G HN 0.527 nan 8.290 nan 0.000 0.479 38 Y N 1.301 121.570 120.300 -0.052 0.000 2.383 38 Y HA 0.538 5.090 4.550 0.003 0.000 0.344 38 Y C 0.646 176.499 175.900 -0.079 0.000 0.986 38 Y CA -0.994 56.974 58.100 -0.220 0.000 1.175 38 Y CB 0.992 39.130 38.460 -0.536 0.000 1.152 38 Y HN 0.569 nan 8.280 nan 0.000 0.511 39 G N 5.498 113.867 108.800 -0.718 0.000 2.351 39 G HA2 0.391 4.352 3.960 0.003 0.000 0.287 39 G HA3 0.391 4.352 3.960 0.003 0.000 0.287 39 G C -0.979 173.506 174.900 -0.692 0.000 1.159 39 G CA -0.551 44.264 45.100 -0.475 0.000 0.929 39 G HN 0.591 nan 8.290 nan 0.000 0.435 40 V N 5.903 125.602 119.914 -0.358 0.000 2.276 40 V HA 0.071 4.193 4.120 0.003 0.000 0.249 40 V C 1.055 177.055 176.094 -0.156 0.000 1.160 40 V CA -0.653 61.500 62.300 -0.245 0.000 1.042 40 V CB -0.423 31.373 31.823 -0.045 0.000 1.224 40 V HN 0.951 nan 8.190 nan 0.000 0.496 41 W N 1.983 123.147 121.300 -0.227 0.000 3.003 41 W HA 0.199 4.861 4.660 0.002 0.000 0.257 41 W C 0.169 176.482 176.519 -0.342 0.000 1.308 41 W CA -0.656 56.467 57.345 -0.370 0.000 1.529 41 W CB -0.323 28.968 29.460 -0.280 0.000 1.115 41 W HN 0.390 nan 8.180 nan 0.000 0.659 42 Q N 1.257 120.519 119.800 -0.896 0.000 2.337 42 Q HA 0.049 4.390 4.340 0.003 0.000 0.270 42 Q C 0.867 176.668 176.000 -0.332 0.000 1.002 42 Q CA 0.289 55.594 55.803 -0.831 0.000 0.888 42 Q CB 1.051 29.268 28.738 -0.867 0.000 1.222 42 Q HN -0.019 nan 8.270 nan 0.000 0.400 43 I N 0.751 121.203 120.570 -0.196 0.000 3.858 43 I HA 0.105 4.276 4.170 0.003 0.000 0.325 43 I C 0.049 176.124 176.117 -0.070 0.000 1.403 43 I CA 0.261 61.513 61.300 -0.081 0.000 1.169 43 I CB -1.181 36.798 38.000 -0.034 0.000 1.077 43 I HN 0.415 nan 8.210 nan 0.000 0.403 44 S N 0.437 116.070 115.700 -0.112 0.000 2.614 44 S HA 0.390 4.862 4.470 0.003 0.000 0.288 44 S C 0.839 175.382 174.600 -0.096 0.000 1.137 44 S CA -0.595 57.551 58.200 -0.089 0.000 0.992 44 S CB 1.405 64.550 63.200 -0.091 0.000 1.026 44 S HN 0.125 nan 8.310 nan 0.000 0.486 45 N N 3.399 122.060 118.700 -0.065 0.000 2.069 45 N HA -0.124 4.617 4.740 0.003 0.000 0.191 45 N C 0.645 176.115 175.510 -0.068 0.000 1.031 45 N CA 1.770 54.784 53.050 -0.060 0.000 0.852 45 N CB -0.306 38.154 38.487 -0.043 0.000 1.018 45 N HN 0.710 nan 8.380 nan 0.000 0.423 46 D N 0.967 121.329 120.400 -0.063 0.000 2.144 46 D HA -0.097 4.545 4.640 0.003 0.000 0.200 46 D C 1.742 177.995 176.300 -0.079 0.000 0.978 46 D CA 0.794 54.757 54.000 -0.061 0.000 0.833 46 D CB -0.278 40.493 40.800 -0.048 0.000 0.961 46 D HN 0.421 nan 8.370 nan 0.000 0.470 47 E N 0.481 120.619 120.200 -0.103 0.000 2.110 47 E HA -0.109 4.243 4.350 0.003 0.000 0.193 47 E C 2.078 178.577 176.600 -0.169 0.000 0.988 47 E CA 0.973 57.286 56.400 -0.145 0.000 0.804 47 E CB -0.012 29.565 29.700 -0.206 0.000 0.745 47 E HN 0.200 nan 8.360 nan 0.000 0.458 48 A N 0.602 123.327 122.820 -0.158 0.000 1.933 48 A HA -0.139 4.183 4.320 0.003 0.000 0.218 48 A C 2.440 179.972 177.584 -0.087 0.000 1.175 48 A CA 1.034 52.993 52.037 -0.130 0.000 0.628 48 A CB -0.573 18.368 19.000 -0.099 0.000 0.814 48 A HN 0.125 nan 8.150 nan 0.000 0.444 49 V N -0.423 119.444 119.914 -0.077 0.000 2.287 49 V HA -0.236 3.885 4.120 0.003 0.000 0.248 49 V C 2.829 178.878 176.094 -0.075 0.000 1.053 49 V CA 2.394 64.655 62.300 -0.065 0.000 1.027 49 V CB -0.781 31.009 31.823 -0.055 0.000 0.646 49 V HN 0.566 nan 8.190 nan 0.000 0.447 50 S N -0.409 115.242 115.700 -0.081 0.000 2.356 50 S HA -0.170 4.302 4.470 0.003 0.000 0.223 50 S C 2.167 176.701 174.600 -0.111 0.000 1.032 50 S CA 1.528 59.679 58.200 -0.082 0.000 1.005 50 S CB -0.420 62.737 63.200 -0.070 0.000 0.867 50 S HN 0.656 nan 8.310 nan 0.000 0.449 51 A N 0.779 123.522 122.820 -0.128 0.000 1.873 51 A HA -0.015 4.307 4.320 0.003 0.000 0.215 51 A C 2.308 179.694 177.584 -0.329 0.000 1.186 51 A CA 1.424 53.352 52.037 -0.181 0.000 0.616 51 A CB -0.842 18.104 19.000 -0.090 0.000 0.823 51 A HN 0.351 nan 8.150 nan 0.000 0.442 52 V N 0.061 119.864 119.914 -0.185 0.000 2.343 52 V HA -0.210 3.912 4.120 0.003 0.000 0.247 52 V C 2.760 178.748 176.094 -0.176 0.000 1.051 52 V CA 2.260 64.456 62.300 -0.173 0.000 1.036 52 V CB -0.838 30.968 31.823 -0.028 0.000 0.654 52 V HN 0.546 nan 8.190 nan 0.000 0.451 53 S N -0.307 115.315 115.700 -0.130 0.000 2.370 53 S HA -0.243 4.229 4.470 0.003 0.000 0.226 53 S C 1.931 176.456 174.600 -0.125 0.000 1.033 53 S CA 1.721 59.860 58.200 -0.102 0.000 1.011 53 S CB -0.275 62.879 63.200 -0.076 0.000 0.852 53 S HN 0.707 nan 8.310 nan 0.000 0.457 54 E N 1.149 121.250 120.200 -0.165 0.000 2.106 54 E HA -0.028 4.324 4.350 0.003 0.000 0.192 54 E C 2.340 178.814 176.600 -0.210 0.000 0.984 54 E CA 0.875 57.177 56.400 -0.163 0.000 0.806 54 E CB -0.234 29.370 29.700 -0.160 0.000 0.750 54 E HN 0.506 nan 8.360 nan 0.000 0.458 55 A N 1.083 123.674 122.820 -0.380 0.000 1.877 55 A HA -0.161 4.160 4.320 0.003 0.000 0.216 55 A C 2.174 179.709 177.584 -0.082 0.000 1.186 55 A CA 1.072 52.845 52.037 -0.440 0.000 0.620 55 A CB -0.649 17.795 19.000 -0.927 0.000 0.822 55 A HN 0.132 nan 8.150 nan 0.000 0.443 56 L N -0.543 120.625 121.223 -0.091 0.000 2.046 56 L HA -0.197 4.145 4.340 0.003 0.000 0.208 56 L C 3.187 180.026 176.870 -0.052 0.000 1.077 56 L CA 1.809 56.636 54.840 -0.022 0.000 0.747 56 L CB -0.641 41.406 42.059 -0.019 0.000 0.896 56 L HN 0.511 nan 8.230 nan 0.000 0.432 57 K N 0.367 120.723 120.400 -0.073 0.000 2.097 57 K HA 0.031 4.353 4.320 0.003 0.000 0.205 57 K C 2.146 178.677 176.600 -0.114 0.000 1.050 57 K CA 1.326 57.569 56.287 -0.074 0.000 0.938 57 K CB -1.173 31.290 32.500 -0.062 0.000 0.718 57 K HN 0.420 nan 8.250 nan 0.000 0.442 58 A N -0.880 121.853 122.820 -0.144 0.000 2.168 58 A HA 0.393 4.714 4.320 0.003 0.000 0.215 58 A C 2.120 179.278 177.584 -0.710 0.000 1.152 58 A CA 1.645 53.521 52.037 -0.267 0.000 0.716 58 A CB -0.389 18.529 19.000 -0.136 0.000 0.794 58 A HN 1.565 nan 8.150 nan 0.000 0.465 59 G N -3.224 105.240 108.800 -0.560 0.000 2.229 59 G HA2 -0.182 3.780 3.960 0.003 0.000 0.189 59 G HA3 -0.182 3.780 3.960 0.003 0.000 0.189 59 G C -0.001 174.691 174.900 -0.348 0.000 1.000 59 G CA -0.145 44.576 45.100 -0.632 0.000 0.663 59 G HN 0.318 nan 8.290 nan 0.000 0.493 60 Y N 1.206 121.313 120.300 -0.322 0.000 2.610 60 Y HA 0.481 5.032 4.550 0.003 0.000 0.332 60 Y C 1.684 177.663 175.900 0.132 0.000 1.201 60 Y CA 0.281 58.455 58.100 0.124 0.000 1.465 60 Y CB 0.624 39.164 38.460 0.134 0.000 1.283 60 Y HN -0.015 nan 8.280 nan 0.000 0.563 61 R N 1.786 122.509 120.500 0.373 0.000 2.596 61 R HA 0.081 4.422 4.340 0.003 0.000 0.369 61 R C -0.802 175.733 176.300 0.393 0.000 1.042 61 R CA -0.117 56.163 56.100 0.299 0.000 1.120 61 R CB -0.014 30.420 30.300 0.224 0.000 1.353 61 R HN 0.786 nan 8.270 nan 0.000 0.564 62 H N 0.213 119.479 119.070 0.326 0.000 2.744 62 H HA 0.402 4.960 4.556 0.003 0.000 0.339 62 H C -1.049 174.472 175.328 0.321 0.000 1.004 62 H CA -0.627 55.619 56.048 0.330 0.000 1.257 62 H CB 1.225 31.121 29.762 0.223 0.000 1.552 62 H HN -0.164 nan 8.280 nan 0.000 0.522 63 I N 4.827 125.710 120.570 0.521 0.000 2.465 63 I HA 0.172 4.344 4.170 0.003 0.000 0.291 63 I C -0.460 175.841 176.117 0.307 0.000 1.014 63 I CA -0.440 61.048 61.300 0.313 0.000 1.093 63 I CB 1.715 39.855 38.000 0.233 0.000 1.267 63 I HN 0.743 nan 8.210 nan 0.000 0.431 64 D N 4.624 125.115 120.400 0.152 0.000 2.549 64 D HA 0.368 5.009 4.640 0.003 0.000 0.251 64 D C -0.953 175.397 176.300 0.083 0.000 1.153 64 D CA 0.078 54.167 54.000 0.148 0.000 0.861 64 D CB 2.289 43.155 40.800 0.110 0.000 1.207 64 D HN 0.540 nan 8.370 nan 0.000 0.543 65 T N 1.198 115.811 114.554 0.098 0.000 2.773 65 T HA 0.819 5.170 4.350 0.003 0.000 0.278 65 T C -1.501 173.194 174.700 -0.007 0.000 1.011 65 T CA -0.403 61.756 62.100 0.098 0.000 1.014 65 T CB 1.451 70.380 68.868 0.100 0.000 1.293 65 T HN 0.467 nan 8.240 nan 0.000 0.554 66 A N 0.425 123.158 122.820 -0.145 0.000 2.422 66 A HA 0.584 4.906 4.320 0.003 0.000 0.302 66 A C 0.990 178.450 177.584 -0.207 0.000 1.041 66 A CA -0.363 51.472 52.037 -0.337 0.000 0.708 66 A CB 1.007 19.506 19.000 -0.834 0.000 1.257 66 A HN 0.790 nan 8.150 nan 0.000 0.414 67 T N 1.950 116.508 114.554 0.007 0.000 2.737 67 T HA -0.175 4.176 4.350 0.003 0.000 0.269 67 T C 1.711 176.398 174.700 -0.023 0.000 1.040 67 T CA 2.232 64.368 62.100 0.061 0.000 1.142 67 T CB -0.317 68.667 68.868 0.192 0.000 0.861 67 T HN 0.578 nan 8.240 nan 0.000 0.456 68 I N 0.655 121.148 120.570 -0.129 0.000 2.614 68 I HA -0.082 4.089 4.170 0.003 0.000 0.258 68 I C 1.297 177.327 176.117 -0.145 0.000 1.189 68 I CA 0.758 61.849 61.300 -0.349 0.000 1.462 68 I CB -0.562 36.910 38.000 -0.879 0.000 1.092 68 I HN 0.229 nan 8.210 nan 0.000 0.442 69 Y N 1.159 121.419 120.300 -0.067 0.000 2.509 69 Y HA 0.277 4.829 4.550 0.003 0.000 0.293 69 Y C 2.142 178.003 175.900 -0.065 0.000 1.133 69 Y CA 0.025 58.088 58.100 -0.061 0.000 1.283 69 Y CB -1.260 37.185 38.460 -0.025 0.000 1.001 69 Y HN 0.280 nan 8.280 nan 0.000 0.555 70 G N 1.207 110.051 108.800 0.072 0.000 2.176 70 G HA2 -0.360 3.602 3.960 0.003 0.000 0.252 70 G HA3 -0.360 3.602 3.960 0.003 0.000 0.252 70 G C 0.474 175.383 174.900 0.016 0.000 1.024 70 G CA 0.627 45.741 45.100 0.023 0.000 0.755 70 G HN 0.565 nan 8.290 nan 0.000 0.507 71 N N -0.974 117.744 118.700 0.031 0.000 2.170 71 N HA 0.161 4.903 4.740 0.003 0.000 0.222 71 N C 1.098 176.605 175.510 -0.005 0.000 1.218 71 N CA 0.578 53.629 53.050 0.002 0.000 0.889 71 N CB 0.123 38.604 38.487 -0.009 0.000 1.083 71 N HN 0.424 nan 8.380 nan 0.000 0.520 72 E N 0.960 121.159 120.200 -0.002 0.000 2.118 72 E HA -0.265 4.087 4.350 0.003 0.000 0.195 72 E C 1.340 177.918 176.600 -0.037 0.000 0.992 72 E CA 1.360 57.748 56.400 -0.020 0.000 0.804 72 E CB 0.029 29.712 29.700 -0.028 0.000 0.741 72 E HN 0.627 nan 8.360 nan 0.000 0.458 73 E N 0.114 120.292 120.200 -0.038 0.000 2.051 73 E HA -0.169 4.183 4.350 0.003 0.000 0.192 73 E C 2.184 178.758 176.600 -0.042 0.000 0.991 73 E CA 1.265 57.639 56.400 -0.043 0.000 0.799 73 E CB -0.220 29.457 29.700 -0.039 0.000 0.748 73 E HN 0.271 nan 8.360 nan 0.000 0.449 74 G N 0.424 109.200 108.800 -0.040 0.000 2.440 74 G HA2 -0.254 3.708 3.960 0.003 0.000 0.218 74 G HA3 -0.254 3.708 3.960 0.003 0.000 0.218 74 G C 1.656 176.532 174.900 -0.039 0.000 1.154 74 G CA 1.057 46.131 45.100 -0.043 0.000 0.767 74 G HN 0.249 nan 8.290 nan 0.000 0.552 75 V N 1.503 121.399 119.914 -0.031 0.000 2.295 75 V HA -0.069 4.053 4.120 0.003 0.000 0.246 75 V C 3.139 179.214 176.094 -0.031 0.000 1.049 75 V CA 2.047 64.335 62.300 -0.019 0.000 1.024 75 V CB -1.079 30.743 31.823 -0.001 0.000 0.648 75 V HN 0.444 nan 8.190 nan 0.000 0.447 76 G N -0.473 108.300 108.800 -0.046 0.000 2.422 76 G HA2 -0.229 3.733 3.960 0.003 0.000 0.218 76 G HA3 -0.229 3.733 3.960 0.003 0.000 0.218 76 G C 1.669 176.539 174.900 -0.050 0.000 1.146 76 G CA 0.757 45.821 45.100 -0.059 0.000 0.769 76 G HN 0.467 nan 8.290 nan 0.000 0.547 77 K N 0.496 120.869 120.400 -0.045 0.000 2.057 77 K HA 0.029 4.351 4.320 0.003 0.000 0.207 77 K C 2.962 179.539 176.600 -0.038 0.000 1.049 77 K CA 1.007 57.270 56.287 -0.041 0.000 0.931 77 K CB -0.209 32.268 32.500 -0.039 0.000 0.714 77 K HN 0.269 nan 8.250 nan 0.000 0.440 78 A N 1.484 124.281 122.820 -0.038 0.000 1.877 78 A HA -0.151 4.171 4.320 0.003 0.000 0.216 78 A C 2.128 179.694 177.584 -0.030 0.000 1.186 78 A CA 1.312 53.327 52.037 -0.037 0.000 0.620 78 A CB -0.596 18.380 19.000 -0.042 0.000 0.822 78 A HN 0.171 nan 8.150 nan 0.000 0.443 79 I N 0.151 120.705 120.570 -0.027 0.000 2.226 79 I HA -0.254 3.918 4.170 0.003 0.000 0.245 79 I C 1.837 177.938 176.117 -0.027 0.000 1.100 79 I CA 1.237 62.523 61.300 -0.023 0.000 1.374 79 I CB -0.425 37.557 38.000 -0.030 0.000 1.057 79 I HN 0.316 nan 8.210 nan 0.000 0.413 80 N N 0.815 119.494 118.700 -0.035 0.000 2.396 80 N HA -0.059 4.683 4.740 0.003 0.000 0.180 80 N C 1.649 177.144 175.510 -0.025 0.000 1.028 80 N CA 1.270 54.300 53.050 -0.033 0.000 0.893 80 N CB -0.210 38.253 38.487 -0.040 0.000 0.967 80 N HN 0.388 nan 8.380 nan 0.000 0.440 81 G N -0.270 108.515 108.800 -0.026 0.000 3.088 81 G HA2 -0.034 3.928 3.960 0.003 0.000 0.217 81 G HA3 -0.034 3.928 3.960 0.003 0.000 0.217 81 G C 1.302 176.190 174.900 -0.020 0.000 1.159 81 G CA 0.285 45.371 45.100 -0.023 0.000 0.760 81 G HN 0.370 nan 8.290 nan 0.000 0.550 82 S N -0.687 115.002 115.700 -0.018 0.000 2.496 82 S HA 0.299 4.771 4.470 0.003 0.000 0.224 82 S C 2.045 176.639 174.600 -0.010 0.000 0.996 82 S CA 1.097 59.287 58.200 -0.016 0.000 0.927 82 S CB -0.084 63.109 63.200 -0.012 0.000 0.774 82 S HN 1.341 nan 8.310 nan 0.000 0.524 83 G N 0.868 109.664 108.800 -0.008 0.000 2.179 83 G HA2 -0.246 3.716 3.960 0.003 0.000 0.260 83 G HA3 -0.246 3.716 3.960 0.003 0.000 0.260 83 G C 0.003 174.905 174.900 0.003 0.000 0.977 83 G CA 0.349 45.447 45.100 -0.003 0.000 0.641 83 G HN 0.599 nan 8.290 nan 0.000 0.533 84 I N 1.581 122.154 120.570 0.006 0.000 2.385 84 I HA 0.604 4.776 4.170 0.003 0.000 0.294 84 I C 1.037 177.165 176.117 0.019 0.000 0.988 84 I CA -0.492 60.818 61.300 0.016 0.000 1.265 84 I CB 1.716 39.730 38.000 0.024 0.000 1.388 84 I HN 0.267 nan 8.210 nan 0.000 0.480 85 A N 4.910 127.746 122.820 0.026 0.000 2.511 85 A HA 0.117 4.439 4.320 0.003 0.000 0.242 85 A C 1.387 178.995 177.584 0.041 0.000 1.069 85 A CA -0.185 51.870 52.037 0.031 0.000 0.763 85 A CB 0.244 19.265 19.000 0.034 0.000 1.001 85 A HN 0.886 nan 8.150 nan 0.000 0.498 86 R N 2.677 123.200 120.500 0.039 0.000 2.091 86 R HA -0.164 4.177 4.340 0.003 0.000 0.238 86 R C 1.936 178.292 176.300 0.094 0.000 1.136 86 R CA 2.577 58.697 56.100 0.034 0.000 0.959 86 R CB -0.757 29.554 30.300 0.019 0.000 0.856 86 R HN 0.828 nan 8.270 nan 0.000 0.437 87 A N 0.193 123.087 122.820 0.124 0.000 2.076 87 A HA -0.127 4.194 4.320 0.003 0.000 0.220 87 A C 1.178 178.828 177.584 0.109 0.000 1.160 87 A CA 1.815 53.934 52.037 0.137 0.000 0.653 87 A CB -0.377 18.672 19.000 0.082 0.000 0.801 87 A HN 0.424 nan 8.150 nan 0.000 0.455 88 D N -0.851 119.603 120.400 0.089 0.000 2.339 88 D HA 0.226 4.868 4.640 0.003 0.000 0.217 88 D C 0.055 176.428 176.300 0.121 0.000 1.050 88 D CA 0.318 54.373 54.000 0.092 0.000 0.856 88 D CB 0.230 41.071 40.800 0.068 0.000 0.922 88 D HN 0.422 nan 8.370 nan 0.000 0.518 89 I N 0.445 121.088 120.570 0.122 0.000 2.441 89 I HA 0.221 4.393 4.170 0.003 0.000 0.295 89 I C -0.683 175.536 176.117 0.170 0.000 0.994 89 I CA -1.027 60.362 61.300 0.149 0.000 1.144 89 I CB 1.974 40.030 38.000 0.093 0.000 1.314 89 I HN -0.271 nan 8.210 nan 0.000 0.445 90 F N 7.664 127.678 119.950 0.107 0.000 2.361 90 F HA 0.491 5.019 4.527 0.003 0.000 0.364 90 F C -0.844 175.015 175.800 0.098 0.000 1.120 90 F CA -0.661 57.379 58.000 0.066 0.000 1.102 90 F CB 0.948 39.931 39.000 -0.028 0.000 1.183 90 F HN 0.213 nan 8.300 nan 0.000 0.476 91 L N 6.279 127.453 121.223 -0.083 0.000 2.313 91 L HA 0.587 4.929 4.340 0.003 0.000 0.283 91 L C -0.686 176.188 176.870 0.007 0.000 1.013 91 L CA 0.102 54.955 54.840 0.021 0.000 0.816 91 L CB 1.588 43.585 42.059 -0.105 0.000 1.236 91 L HN 0.558 nan 8.230 nan 0.000 0.419 92 T N 3.408 118.082 114.554 0.200 0.000 2.829 92 T HA 0.665 5.017 4.350 0.003 0.000 0.280 92 T C -0.390 174.410 174.700 0.167 0.000 0.999 92 T CA -0.368 61.863 62.100 0.218 0.000 0.983 92 T CB 1.625 70.700 68.868 0.346 0.000 0.968 92 T HN 0.744 nan 8.240 nan 0.000 0.446 93 T N 1.802 116.472 114.554 0.194 0.000 2.716 93 T HA 0.686 5.038 4.350 0.003 0.000 0.286 93 T C -1.785 173.082 174.700 0.278 0.000 1.052 93 T CA -0.801 61.415 62.100 0.194 0.000 1.024 93 T CB 1.197 70.165 68.868 0.167 0.000 1.349 93 T HN 0.559 nan 8.240 nan 0.000 0.525 94 K N 1.753 122.280 120.400 0.211 0.000 2.535 94 K HA 0.429 4.751 4.320 0.003 0.000 0.251 94 K C -1.406 175.295 176.600 0.168 0.000 0.942 94 K CA -0.951 55.379 56.287 0.071 0.000 0.798 94 K CB 2.033 34.439 32.500 -0.156 0.000 1.267 94 K HN 0.357 nan 8.250 nan 0.000 0.434 95 L N 4.045 125.268 121.223 0.001 0.000 2.361 95 L HA 0.232 4.574 4.340 0.003 0.000 0.278 95 L C -0.238 176.811 176.870 0.297 0.000 1.113 95 L CA -0.002 54.930 54.840 0.154 0.000 0.849 95 L CB 0.148 42.251 42.059 0.074 0.000 1.155 95 L HN 0.798 nan 8.230 nan 0.000 0.452 96 W N 6.176 127.587 121.300 0.185 0.000 2.251 96 W HA 0.072 4.733 4.660 0.003 0.000 0.329 96 W C 0.711 177.313 176.519 0.138 0.000 1.234 96 W CA -0.696 56.745 57.345 0.160 0.000 1.228 96 W CB 0.989 30.514 29.460 0.108 0.000 1.135 96 W HN 0.662 nan 8.180 nan 0.000 0.576 97 N N 1.771 119.540 118.700 -1.551 0.000 2.091 97 N HA -0.263 4.479 4.740 0.003 0.000 0.193 97 N C 1.944 177.172 175.510 -0.470 0.000 1.021 97 N CA 2.579 55.056 53.050 -0.955 0.000 0.862 97 N CB -0.697 37.096 38.487 -1.156 0.000 1.018 97 N HN 0.458 nan 8.380 nan 0.000 0.429 98 S N -0.504 114.976 115.700 -0.367 0.000 2.515 98 S HA 0.012 4.484 4.470 0.003 0.000 0.231 98 S C 0.861 175.501 174.600 0.066 0.000 0.987 98 S CA 0.602 58.801 58.200 -0.002 0.000 0.936 98 S CB 0.086 63.406 63.200 0.199 0.000 0.766 98 S HN 0.142 nan 8.310 nan 0.000 0.528 99 D N 1.456 121.908 120.400 0.087 0.000 2.339 99 D HA 0.121 4.762 4.640 0.003 0.000 0.217 99 D C 0.346 176.707 176.300 0.102 0.000 1.050 99 D CA 0.118 54.194 54.000 0.128 0.000 0.856 99 D CB 0.007 40.930 40.800 0.205 0.000 0.922 99 D HN 0.583 nan 8.370 nan 0.000 0.518 100 Q N 0.389 120.216 119.800 0.044 0.000 2.395 100 Q HA 0.401 4.743 4.340 0.003 0.000 0.271 100 Q C 0.678 176.727 176.000 0.080 0.000 1.026 100 Q CA 0.379 56.219 55.803 0.062 0.000 0.900 100 Q CB 1.095 29.850 28.738 0.027 0.000 1.266 100 Q HN 0.214 nan 8.270 nan 0.000 0.430 101 G N 0.184 109.051 108.800 0.111 0.000 2.406 101 G HA2 -0.216 3.746 3.960 0.003 0.000 0.680 101 G HA3 -0.216 3.746 3.960 0.003 0.000 0.680 101 G C -0.914 174.098 174.900 0.186 0.000 1.338 101 G CA -0.386 44.794 45.100 0.133 0.000 0.941 101 G HN 0.613 nan 8.290 nan 0.000 0.633 102 Y N 0.503 120.855 120.300 0.087 0.000 2.109 102 Y HA 0.062 4.614 4.550 0.003 0.000 0.281 102 Y C 2.794 178.759 175.900 0.108 0.000 1.113 102 Y CA 2.697 60.856 58.100 0.099 0.000 1.098 102 Y CB -0.027 38.477 38.460 0.073 0.000 0.996 102 Y HN 0.552 nan 8.280 nan 0.000 0.485 103 E N 0.136 120.356 120.200 0.034 0.000 2.110 103 E HA -0.175 4.177 4.350 0.003 0.000 0.193 103 E C 2.362 178.956 176.600 -0.011 0.000 0.988 103 E CA 1.490 57.862 56.400 -0.048 0.000 0.804 103 E CB -0.660 29.089 29.700 0.081 0.000 0.745 103 E HN 0.622 nan 8.360 nan 0.000 0.458 104 S N 0.367 116.099 115.700 0.052 0.000 2.382 104 S HA -0.118 4.354 4.470 0.003 0.000 0.228 104 S C 2.159 176.826 174.600 0.112 0.000 1.027 104 S CA 1.606 59.855 58.200 0.082 0.000 0.991 104 S CB -0.629 62.627 63.200 0.094 0.000 0.823 104 S HN 0.106 nan 8.310 nan 0.000 0.469 105 T N 2.981 117.607 114.554 0.120 0.000 2.777 105 T HA 0.164 4.515 4.350 0.003 0.000 0.266 105 T C 1.721 176.536 174.700 0.192 0.000 1.040 105 T CA 1.326 63.556 62.100 0.217 0.000 1.141 105 T CB -0.501 68.537 68.868 0.284 0.000 0.868 105 T HN 0.318 nan 8.240 nan 0.000 0.444 106 L N 0.610 121.847 121.223 0.023 0.000 2.083 106 L HA -0.081 4.260 4.340 0.003 0.000 0.209 106 L C 2.613 179.541 176.870 0.097 0.000 1.083 106 L CA 1.114 55.959 54.840 0.009 0.000 0.752 106 L CB -0.452 41.512 42.059 -0.159 0.000 0.899 106 L HN 0.152 nan 8.230 nan 0.000 0.433 107 K N 0.810 121.254 120.400 0.073 0.000 2.025 107 K HA -0.103 4.219 4.320 0.003 0.000 0.207 107 K C 2.072 178.736 176.600 0.107 0.000 1.049 107 K CA 1.614 57.947 56.287 0.077 0.000 0.933 107 K CB -0.391 32.147 32.500 0.063 0.000 0.714 107 K HN 0.185 nan 8.250 nan 0.000 0.438 108 A N -0.158 122.758 122.820 0.160 0.000 1.933 108 A HA -0.109 4.213 4.320 0.003 0.000 0.218 108 A C 2.192 179.896 177.584 0.199 0.000 1.175 108 A CA 1.511 53.661 52.037 0.190 0.000 0.628 108 A CB -0.880 18.274 19.000 0.257 0.000 0.814 108 A HN 0.472 nan 8.150 nan 0.000 0.444 109 F N 1.138 121.139 119.950 0.086 0.000 2.113 109 F HA -0.147 4.381 4.527 0.003 0.000 0.297 109 F C 1.868 177.608 175.800 -0.100 0.000 1.103 109 F CA 1.996 59.959 58.000 -0.062 0.000 1.248 109 F CB -0.438 38.463 39.000 -0.165 0.000 0.999 109 F HN 0.384 nan 8.300 nan 0.000 0.475 110 D N -0.719 119.647 120.400 -0.056 0.000 2.104 110 D HA -0.194 4.447 4.640 0.003 0.000 0.194 110 D C 2.039 178.230 176.300 -0.182 0.000 0.994 110 D CA 2.181 56.096 54.000 -0.142 0.000 0.830 110 D CB -0.321 40.471 40.800 -0.013 0.000 0.959 110 D HN 0.296 nan 8.370 nan 0.000 0.452 111 T N -0.997 113.498 114.554 -0.099 0.000 2.746 111 T HA -0.121 4.231 4.350 0.003 0.000 0.267 111 T C 2.131 176.753 174.700 -0.131 0.000 1.039 111 T CA 1.420 63.471 62.100 -0.081 0.000 1.142 111 T CB -0.392 68.467 68.868 -0.017 0.000 0.866 111 T HN 0.060 nan 8.240 nan 0.000 0.444 112 S N 1.083 116.677 115.700 -0.177 0.000 2.368 112 S HA 0.072 4.543 4.470 0.003 0.000 0.225 112 S C 2.013 176.421 174.600 -0.319 0.000 1.030 112 S CA 0.757 58.833 58.200 -0.207 0.000 0.999 112 S CB -0.415 62.679 63.200 -0.177 0.000 0.844 112 S HN 0.343 nan 8.310 nan 0.000 0.459 113 L N 1.050 121.961 121.223 -0.520 0.000 2.093 113 L HA -0.119 4.223 4.340 0.003 0.000 0.208 113 L C 2.389 179.097 176.870 -0.270 0.000 1.085 113 L CA 1.228 55.783 54.840 -0.476 0.000 0.755 113 L CB -0.377 41.325 42.059 -0.595 0.000 0.904 113 L HN 0.289 nan 8.230 nan 0.000 0.435 114 K N 0.011 120.281 120.400 -0.217 0.000 2.057 114 K HA -0.194 4.127 4.320 0.003 0.000 0.207 114 K C 2.110 178.641 176.600 -0.115 0.000 1.049 114 K CA 1.306 57.511 56.287 -0.137 0.000 0.931 114 K CB -0.022 32.416 32.500 -0.103 0.000 0.714 114 K HN 0.257 nan 8.250 nan 0.000 0.440 115 K N 0.725 121.054 120.400 -0.117 0.000 2.103 115 K HA -0.037 4.284 4.320 0.003 0.000 0.204 115 K C 1.980 178.524 176.600 -0.094 0.000 1.052 115 K CA 0.879 57.114 56.287 -0.088 0.000 0.945 115 K CB -0.008 32.449 32.500 -0.073 0.000 0.722 115 K HN 0.055 nan 8.250 nan 0.000 0.443 116 L N 0.142 121.289 121.223 -0.126 0.000 2.376 116 L HA -0.005 4.337 4.340 0.003 0.000 0.219 116 L C 0.975 177.772 176.870 -0.122 0.000 1.133 116 L CA 0.522 55.286 54.840 -0.127 0.000 0.816 116 L CB -0.464 41.493 42.059 -0.169 0.000 0.933 116 L HN 0.417 nan 8.230 nan 0.000 0.449 117 G N 0.807 109.535 108.800 -0.120 0.000 2.366 117 G HA2 -0.291 3.671 3.960 0.003 0.000 0.299 117 G HA3 -0.291 3.671 3.960 0.003 0.000 0.299 117 G C 0.185 175.018 174.900 -0.113 0.000 1.020 117 G CA 0.754 45.792 45.100 -0.102 0.000 1.026 117 G HN 0.344 nan 8.290 nan 0.000 0.512 118 T N -1.507 112.957 114.554 -0.150 0.000 2.864 118 T HA 0.547 4.898 4.350 0.003 0.000 0.299 118 T C 0.677 175.287 174.700 -0.150 0.000 1.166 118 T CA 0.277 62.278 62.100 -0.166 0.000 1.007 118 T CB 1.329 70.029 68.868 -0.280 0.000 1.219 118 T HN 0.228 nan 8.240 nan 0.000 0.506 119 D N 0.510 120.868 120.400 -0.068 0.000 2.369 119 D HA 0.135 4.777 4.640 0.003 0.000 0.211 119 D C 0.197 176.571 176.300 0.124 0.000 1.077 119 D CA 0.107 54.120 54.000 0.022 0.000 0.842 119 D CB 0.080 40.929 40.800 0.083 0.000 0.947 119 D HN 0.606 nan 8.370 nan 0.000 0.509 120 Y N -0.803 119.452 120.300 -0.074 0.000 2.638 120 Y HA 0.551 5.102 4.550 0.003 0.000 0.335 120 Y C -1.196 174.656 175.900 -0.080 0.000 1.155 120 Y CA -1.832 56.240 58.100 -0.046 0.000 1.046 120 Y CB 1.061 39.489 38.460 -0.054 0.000 1.303 120 Y HN -0.131 nan 8.280 nan 0.000 0.460 121 V N -1.128 118.767 119.914 -0.032 0.000 2.769 121 V HA 0.531 4.652 4.120 0.003 0.000 0.312 121 V C -0.417 175.658 176.094 -0.032 0.000 1.058 121 V CA -0.466 61.744 62.300 -0.149 0.000 0.952 121 V CB 1.922 33.697 31.823 -0.079 0.000 1.019 121 V HN 0.934 nan 8.190 nan 0.000 0.445 122 D N 1.701 121.954 120.400 -0.244 0.000 2.194 122 D HA 0.182 4.824 4.640 0.003 0.000 0.204 122 D C 0.052 176.148 176.300 -0.341 0.000 0.964 122 D CA 1.225 54.949 54.000 -0.460 0.000 0.846 122 D CB 0.218 40.189 40.800 -1.381 0.000 0.962 122 D HN 0.447 nan 8.370 nan 0.000 0.490 123 L N -0.351 120.771 121.223 -0.170 0.000 2.464 123 L HA 0.412 4.754 4.340 0.003 0.000 0.266 123 L C -2.159 174.811 176.870 0.167 0.000 0.965 123 L CA -1.106 53.788 54.840 0.091 0.000 0.833 123 L CB 1.704 43.952 42.059 0.315 0.000 1.296 123 L HN -0.180 nan 8.230 nan 0.000 0.405 124 Y N 5.023 125.302 120.300 -0.035 0.000 2.350 124 Y HA 0.735 5.286 4.550 0.003 0.000 0.338 124 Y C -1.370 174.617 175.900 0.145 0.000 0.961 124 Y CA -1.285 56.750 58.100 -0.108 0.000 1.100 124 Y CB 1.553 39.668 38.460 -0.574 0.000 1.179 124 Y HN 0.545 nan 8.280 nan 0.000 0.454 125 L N 6.643 127.976 121.223 0.184 0.000 2.346 125 L HA 0.534 4.876 4.340 0.003 0.000 0.274 125 L C -0.426 176.559 176.870 0.191 0.000 1.007 125 L CA -1.065 53.911 54.840 0.226 0.000 0.818 125 L CB 2.157 44.254 42.059 0.063 0.000 1.284 125 L HN 0.502 nan 8.230 nan 0.000 0.424 126 I N 1.837 122.460 120.570 0.088 0.000 2.517 126 I HA -0.055 4.117 4.170 0.003 0.000 0.285 126 I C 1.321 177.486 176.117 0.079 0.000 1.106 126 I CA 0.175 61.458 61.300 -0.028 0.000 1.402 126 I CB 0.579 38.467 38.000 -0.187 0.000 1.399 126 I HN 0.721 nan 8.210 nan 0.000 0.535 127 H N 5.588 124.676 119.070 0.030 0.000 2.353 127 H HA -0.051 4.506 4.556 0.003 0.000 0.300 127 H C -0.328 174.896 175.328 -0.173 0.000 1.090 127 H CA 1.155 57.193 56.048 -0.017 0.000 1.327 127 H CB 0.434 30.303 29.762 0.177 0.000 1.383 127 H HN 0.547 nan 8.280 nan 0.000 0.508 128 W N -0.992 120.390 121.300 0.137 0.000 3.107 128 W HA 0.282 4.943 4.660 0.003 0.000 0.331 128 W C -2.221 174.231 176.519 -0.112 0.000 1.204 128 W CA -2.295 55.064 57.345 0.023 0.000 1.184 128 W CB 1.361 30.742 29.460 -0.130 0.000 1.421 128 W HN -0.135 nan 8.180 nan 0.000 0.544 129 P HA 0.113 nan 4.420 nan 0.000 0.226 129 P C -0.524 176.779 177.300 0.006 0.000 1.758 129 P CA 0.625 63.358 63.100 -0.611 0.000 0.896 129 P CB 0.023 30.957 31.700 -1.276 0.000 1.784 130 M N 1.617 121.256 119.600 0.064 0.000 2.572 130 M HA 0.340 4.822 4.480 0.003 0.000 0.299 130 M C -2.186 174.080 176.300 -0.056 0.000 1.205 130 M CA -2.391 52.895 55.300 -0.023 0.000 0.876 130 M CB 2.949 35.457 32.600 -0.154 0.000 1.728 130 M HN -0.253 nan 8.290 nan 0.000 0.458 131 P HA 0.082 nan 4.420 nan 0.000 0.261 131 P C -0.350 176.912 177.300 -0.063 0.000 1.268 131 P CA 0.401 63.452 63.100 -0.081 0.000 0.833 131 P CB 0.444 32.090 31.700 -0.091 0.000 1.231 132 S N -1.872 113.791 115.700 -0.062 0.000 2.565 132 S HA 0.344 4.816 4.470 0.003 0.000 0.269 132 S C 0.793 175.172 174.600 -0.369 0.000 1.153 132 S CA -0.741 57.371 58.200 -0.146 0.000 0.835 132 S CB 2.082 65.196 63.200 -0.144 0.000 1.122 132 S HN -0.257 nan 8.310 nan 0.000 0.462 133 K N 0.658 120.729 120.400 -0.549 0.000 2.057 133 K HA -0.129 4.192 4.320 0.003 0.000 0.207 133 K C 0.767 176.830 176.600 -0.893 0.000 1.049 133 K CA 2.065 57.628 56.287 -1.207 0.000 0.931 133 K CB -0.784 31.325 32.500 -0.651 0.000 0.714 133 K HN 0.728 nan 8.250 nan 0.000 0.440 134 D N 1.108 121.249 120.400 -0.433 0.000 2.149 134 D HA -0.167 4.475 4.640 0.003 0.000 0.198 134 D C 2.109 178.292 176.300 -0.194 0.000 0.990 134 D CA 0.948 54.796 54.000 -0.253 0.000 0.839 134 D CB -0.132 40.578 40.800 -0.151 0.000 0.948 134 D HN 0.231 nan 8.370 nan 0.000 0.460 135 L N 0.218 121.331 121.223 -0.183 0.000 2.072 135 L HA -0.114 4.228 4.340 0.003 0.000 0.205 135 L C 2.408 179.285 176.870 0.011 0.000 1.079 135 L CA 0.743 55.547 54.840 -0.060 0.000 0.752 135 L CB -0.433 41.606 42.059 -0.032 0.000 0.906 135 L HN 0.060 nan 8.230 nan 0.000 0.436 136 F N -1.870 118.073 119.950 -0.010 0.000 2.293 136 F HA -0.099 4.430 4.527 0.003 0.000 0.300 136 F C 2.196 178.023 175.800 0.046 0.000 1.086 136 F CA 0.725 58.730 58.000 0.008 0.000 1.375 136 F CB -0.853 38.159 39.000 0.020 0.000 1.045 136 F HN -0.057 nan 8.300 nan 0.000 0.516 137 M N 0.734 120.379 119.600 0.077 0.000 2.200 137 M HA -0.072 4.409 4.480 0.003 0.000 0.265 137 M C 2.054 178.477 176.300 0.205 0.000 1.066 137 M CA 1.158 56.567 55.300 0.182 0.000 1.127 137 M CB -1.117 31.495 32.600 0.019 0.000 1.379 137 M HN 0.230 nan 8.290 nan 0.000 0.420 138 E N -0.118 120.162 120.200 0.134 0.000 2.072 138 E HA -0.102 4.250 4.350 0.003 0.000 0.191 138 E C 2.013 178.770 176.600 0.261 0.000 0.985 138 E CA 1.442 57.949 56.400 0.178 0.000 0.801 138 E CB -0.398 29.385 29.700 0.139 0.000 0.750 138 E HN 0.446 nan 8.360 nan 0.000 0.452 139 T N 0.821 115.500 114.554 0.207 0.000 2.746 139 T HA -0.165 4.186 4.350 0.003 0.000 0.267 139 T C 1.402 176.183 174.700 0.134 0.000 1.039 139 T CA 0.971 63.168 62.100 0.162 0.000 1.142 139 T CB -0.371 68.526 68.868 0.050 0.000 0.866 139 T HN 0.418 nan 8.240 nan 0.000 0.444 140 W N 2.277 123.511 121.300 -0.110 0.000 2.363 140 W HA -0.125 4.537 4.660 0.003 0.000 0.296 140 W C 2.551 179.129 176.519 0.098 0.000 1.212 140 W CA 0.921 58.195 57.345 -0.118 0.000 1.260 140 W CB -0.176 29.263 29.460 -0.035 0.000 1.131 140 W HN 0.173 nan 8.180 nan 0.000 0.530 141 R N 0.749 121.403 120.500 0.256 0.000 2.091 141 R HA -0.181 4.160 4.340 0.003 0.000 0.238 141 R C 2.372 178.860 176.300 0.312 0.000 1.136 141 R CA 2.055 58.270 56.100 0.193 0.000 0.959 141 R CB -0.699 29.696 30.300 0.159 0.000 0.856 141 R HN 0.084 nan 8.270 nan 0.000 0.437 142 A N 0.276 123.360 122.820 0.440 0.000 1.902 142 A HA -0.149 4.172 4.320 0.003 0.000 0.217 142 A C 1.912 179.633 177.584 0.228 0.000 1.181 142 A CA 1.194 53.402 52.037 0.285 0.000 0.623 142 A CB -0.672 18.388 19.000 0.100 0.000 0.818 142 A HN 0.368 nan 8.150 nan 0.000 0.443 143 F N -0.008 119.912 119.950 -0.051 0.000 2.134 143 F HA -0.105 4.424 4.527 0.003 0.000 0.299 143 F C 2.161 177.786 175.800 -0.292 0.000 1.097 143 F CA 0.754 58.648 58.000 -0.175 0.000 1.264 143 F CB -0.718 38.130 39.000 -0.252 0.000 1.001 143 F HN 0.121 nan 8.300 nan 0.000 0.479 144 I N -0.350 120.129 120.570 -0.153 0.000 2.208 144 I HA -0.321 3.851 4.170 0.003 0.000 0.245 144 I C 2.458 178.520 176.117 -0.090 0.000 1.097 144 I CA 1.344 62.523 61.300 -0.202 0.000 1.363 144 I CB -0.399 37.468 38.000 -0.222 0.000 1.051 144 I HN -0.021 nan 8.210 nan 0.000 0.413 145 K N 1.475 121.871 120.400 -0.006 0.000 2.032 145 K HA -0.139 4.182 4.320 0.003 0.000 0.209 145 K C 1.941 178.502 176.600 -0.064 0.000 1.048 145 K CA 1.691 57.987 56.287 0.014 0.000 0.927 145 K CB -0.504 32.072 32.500 0.126 0.000 0.712 145 K HN 0.232 nan 8.250 nan 0.000 0.441 146 L N 0.460 121.599 121.223 -0.139 0.000 2.046 146 L HA -0.173 4.168 4.340 0.003 0.000 0.208 146 L C 2.636 179.380 176.870 -0.210 0.000 1.077 146 L CA 1.597 56.280 54.840 -0.261 0.000 0.747 146 L CB -0.466 41.255 42.059 -0.563 0.000 0.896 146 L HN 0.258 nan 8.230 nan 0.000 0.432 147 K N 0.494 120.783 120.400 -0.186 0.000 2.025 147 K HA -0.212 4.110 4.320 0.003 0.000 0.207 147 K C 2.283 178.823 176.600 -0.100 0.000 1.049 147 K CA 1.730 57.931 56.287 -0.143 0.000 0.933 147 K CB -0.054 32.361 32.500 -0.140 0.000 0.714 147 K HN 0.303 nan 8.250 nan 0.000 0.438 148 E N 1.413 121.563 120.200 -0.084 0.000 2.130 148 E HA -0.244 4.108 4.350 0.003 0.000 0.196 148 E C 1.604 178.175 176.600 -0.048 0.000 0.998 148 E CA 1.907 58.273 56.400 -0.056 0.000 0.806 148 E CB -0.656 29.021 29.700 -0.039 0.000 0.738 148 E HN 0.645 nan 8.360 nan 0.000 0.459 149 E N -1.646 118.522 120.200 -0.053 0.000 2.427 149 E HA 0.234 4.586 4.350 0.003 0.000 0.196 149 E C 1.461 178.036 176.600 -0.041 0.000 1.028 149 E CA 0.247 56.624 56.400 -0.038 0.000 0.864 149 E CB 0.139 29.820 29.700 -0.032 0.000 0.813 149 E HN 0.644 nan 8.360 nan 0.000 0.514 150 G N 1.391 110.155 108.800 -0.060 0.000 2.159 150 G HA2 -0.323 3.639 3.960 0.003 0.000 0.256 150 G HA3 -0.323 3.639 3.960 0.003 0.000 0.256 150 G C 1.033 175.908 174.900 -0.042 0.000 0.977 150 G CA 0.555 45.615 45.100 -0.067 0.000 0.652 150 G HN 0.109 nan 8.290 nan 0.000 0.531 151 R N -0.655 119.831 120.500 -0.023 0.000 2.200 151 R HA 0.436 4.777 4.340 0.003 0.000 0.208 151 R C 0.962 177.305 176.300 0.072 0.000 1.033 151 R CA 1.001 57.146 56.100 0.076 0.000 1.000 151 R CB 0.278 30.653 30.300 0.125 0.000 0.906 151 R HN 0.433 nan 8.270 nan 0.000 0.462 152 V N 0.942 120.797 119.914 -0.099 0.000 2.588 152 V HA 0.231 4.353 4.120 0.003 0.000 0.304 152 V C 0.278 176.323 176.094 -0.081 0.000 1.042 152 V CA -0.814 61.415 62.300 -0.118 0.000 0.877 152 V CB 2.209 33.833 31.823 -0.332 0.000 0.996 152 V HN -0.039 nan 8.190 nan 0.000 0.425 153 K N 1.391 121.768 120.400 -0.040 0.000 2.137 153 K HA 0.245 4.566 4.320 0.003 0.000 0.202 153 K C 0.497 177.080 176.600 -0.029 0.000 1.052 153 K CA 0.633 56.889 56.287 -0.052 0.000 0.961 153 K CB 0.244 32.709 32.500 -0.059 0.000 0.741 153 K HN 0.586 nan 8.250 nan 0.000 0.452 154 S N 0.336 116.034 115.700 -0.002 0.000 2.549 154 S HA 0.589 5.061 4.470 0.003 0.000 0.280 154 S C -0.442 174.199 174.600 0.069 0.000 1.109 154 S CA -0.936 57.293 58.200 0.048 0.000 0.905 154 S CB 2.058 65.330 63.200 0.121 0.000 1.081 154 S HN 0.239 nan 8.310 nan 0.000 0.477 155 I N -0.400 120.229 120.570 0.099 0.000 2.509 155 I HA 1.008 5.180 4.170 0.003 0.000 0.293 155 I C 0.126 176.487 176.117 0.406 0.000 1.020 155 I CA -0.639 60.790 61.300 0.216 0.000 1.088 155 I CB 1.629 39.647 38.000 0.031 0.000 1.267 155 I HN 0.714 nan 8.210 nan 0.000 0.430 156 G N 4.212 113.296 108.800 0.473 0.000 2.975 156 G HA2 0.775 4.736 3.960 0.003 0.000 0.291 156 G HA3 0.775 4.736 3.960 0.003 0.000 0.291 156 G C -0.957 173.979 174.900 0.059 0.000 1.334 156 G CA -0.345 44.908 45.100 0.255 0.000 0.843 156 G HN 1.029 nan 8.290 nan 0.000 0.548 157 V N -3.267 116.499 119.914 -0.247 0.000 3.167 157 V HA 0.952 5.074 4.120 0.003 0.000 0.310 157 V C -0.514 175.420 176.094 -0.266 0.000 1.207 157 V CA -0.542 61.434 62.300 -0.540 0.000 1.059 157 V CB 1.386 32.279 31.823 -1.551 0.000 1.079 157 V HN 1.428 nan 8.190 nan 0.000 0.446 158 S N 0.985 116.588 115.700 -0.162 0.000 2.536 158 S HA 0.558 5.030 4.470 0.003 0.000 0.271 158 S C -0.094 174.547 174.600 0.068 0.000 1.134 158 S CA 0.109 58.292 58.200 -0.028 0.000 0.897 158 S CB 1.093 64.222 63.200 -0.119 0.000 1.094 158 S HN 1.422 nan 8.310 nan 0.000 0.473 159 N N 0.736 119.488 118.700 0.086 0.000 2.753 159 N HA -0.154 4.588 4.740 0.003 0.000 0.251 159 N C -0.910 174.705 175.510 0.174 0.000 1.097 159 N CA 0.935 54.014 53.050 0.048 0.000 0.786 159 N CB -1.567 36.632 38.487 -0.481 0.000 1.137 159 N HN 0.501 nan 8.380 nan 0.000 0.566 160 F N 1.724 121.627 119.950 -0.079 0.000 2.443 160 F HA 0.257 4.786 4.527 0.003 0.000 0.353 160 F C 1.689 177.450 175.800 -0.066 0.000 1.101 160 F CA -0.152 57.770 58.000 -0.130 0.000 1.226 160 F CB 0.597 39.452 39.000 -0.242 0.000 1.140 160 F HN -0.204 nan 8.300 nan 0.000 0.557 161 R N 0.993 121.481 120.500 -0.020 0.000 2.549 161 R HA 0.290 4.632 4.340 0.003 0.000 0.267 161 R C 1.284 177.497 176.300 -0.145 0.000 1.045 161 R CA -0.401 55.665 56.100 -0.056 0.000 1.115 161 R CB 0.475 30.733 30.300 -0.071 0.000 1.121 161 R HN 0.643 nan 8.270 nan 0.000 0.543 162 T N 0.983 115.389 114.554 -0.247 0.000 2.699 162 T HA -0.260 4.092 4.350 0.003 0.000 0.268 162 T C 1.908 176.334 174.700 -0.456 0.000 1.036 162 T CA 1.884 63.657 62.100 -0.545 0.000 1.147 162 T CB -0.267 68.281 68.868 -0.534 0.000 0.862 162 T HN 0.731 nan 8.240 nan 0.000 0.446 163 A N 2.119 124.792 122.820 -0.244 0.000 1.908 163 A HA -0.190 4.132 4.320 0.003 0.000 0.218 163 A C 2.134 179.659 177.584 -0.099 0.000 1.181 163 A CA 1.830 53.776 52.037 -0.151 0.000 0.627 163 A CB -0.602 18.346 19.000 -0.088 0.000 0.818 163 A HN 0.413 nan 8.150 nan 0.000 0.445 164 D N -0.014 120.321 120.400 -0.107 0.000 2.117 164 D HA -0.079 4.562 4.640 0.003 0.000 0.198 164 D C 2.007 178.331 176.300 0.039 0.000 0.982 164 D CA 0.952 54.917 54.000 -0.058 0.000 0.828 164 D CB -0.351 40.171 40.800 -0.463 0.000 0.967 164 D HN 0.452 nan 8.370 nan 0.000 0.464 165 L N 0.956 122.169 121.223 -0.017 0.000 2.046 165 L HA -0.169 4.173 4.340 0.003 0.000 0.208 165 L C 2.411 179.269 176.870 -0.020 0.000 1.077 165 L CA 1.191 56.015 54.840 -0.028 0.000 0.747 165 L CB -0.366 41.645 42.059 -0.080 0.000 0.896 165 L HN -0.004 nan 8.230 nan 0.000 0.432 166 E N -0.071 120.063 120.200 -0.110 0.000 2.049 166 E HA -0.257 4.095 4.350 0.003 0.000 0.198 166 E C 2.335 178.970 176.600 0.058 0.000 1.007 166 E CA 1.367 57.776 56.400 0.016 0.000 0.809 166 E CB -0.110 29.571 29.700 -0.032 0.000 0.749 166 E HN 0.414 nan 8.360 nan 0.000 0.450 167 R N 0.420 120.952 120.500 0.055 0.000 2.081 167 R HA -0.112 4.230 4.340 0.003 0.000 0.235 167 R C 2.642 179.008 176.300 0.111 0.000 1.131 167 R CA 0.982 57.131 56.100 0.082 0.000 0.960 167 R CB -0.475 29.881 30.300 0.093 0.000 0.856 167 R HN 0.206 nan 8.270 nan 0.000 0.436 168 L N 0.845 122.145 121.223 0.128 0.000 2.093 168 L HA -0.125 4.216 4.340 0.003 0.000 0.208 168 L C 2.071 178.985 176.870 0.074 0.000 1.085 168 L CA 1.404 56.291 54.840 0.077 0.000 0.755 168 L CB -0.041 41.947 42.059 -0.118 0.000 0.904 168 L HN 0.124 nan 8.230 nan 0.000 0.435 169 I N -0.488 120.128 120.570 0.077 0.000 2.277 169 I HA -0.239 3.933 4.170 0.003 0.000 0.243 169 I C 2.428 178.622 176.117 0.128 0.000 1.094 169 I CA 1.081 62.452 61.300 0.120 0.000 1.393 169 I CB -0.203 37.864 38.000 0.112 0.000 1.078 169 I HN 0.154 nan 8.210 nan 0.000 0.417 170 K N 0.687 121.154 120.400 0.111 0.000 2.063 170 K HA -0.204 4.117 4.320 0.003 0.000 0.208 170 K C 1.985 178.641 176.600 0.094 0.000 1.048 170 K CA 1.560 57.905 56.287 0.097 0.000 0.928 170 K CB -0.105 32.444 32.500 0.082 0.000 0.713 170 K HN 0.357 nan 8.250 nan 0.000 0.442 171 E N -0.141 120.120 120.200 0.101 0.000 2.122 171 E HA -0.087 4.265 4.350 0.003 0.000 0.190 171 E C 1.994 178.668 176.600 0.124 0.000 0.977 171 E CA 1.363 57.821 56.400 0.097 0.000 0.820 171 E CB 0.244 29.997 29.700 0.088 0.000 0.770 171 E HN 0.309 nan 8.360 nan 0.000 0.462 172 S N -1.374 114.433 115.700 0.180 0.000 2.497 172 S HA 0.194 4.665 4.470 0.003 0.000 0.221 172 S C 1.724 176.432 174.600 0.180 0.000 1.037 172 S CA 0.494 58.828 58.200 0.223 0.000 0.920 172 S CB 0.820 64.282 63.200 0.437 0.000 0.800 172 S HN 0.303 nan 8.310 nan 0.000 0.505 173 G N 0.689 109.592 108.800 0.172 0.000 2.168 173 G HA2 -0.229 3.733 3.960 0.003 0.000 0.263 173 G HA3 -0.229 3.733 3.960 0.003 0.000 0.263 173 G C 0.021 175.018 174.900 0.163 0.000 0.977 173 G CA 0.309 45.494 45.100 0.142 0.000 0.659 173 G HN 0.877 nan 8.290 nan 0.000 0.533 174 V N 1.456 121.525 119.914 0.258 0.000 2.357 174 V HA 0.563 4.684 4.120 0.003 0.000 0.284 174 V C 0.494 176.822 176.094 0.389 0.000 1.018 174 V CA -0.218 62.255 62.300 0.289 0.000 0.841 174 V CB 1.672 33.639 31.823 0.241 0.000 0.991 174 V HN 0.245 nan 8.190 nan 0.000 0.437 175 T N 8.090 122.797 114.554 0.255 0.000 2.771 175 T HA 0.338 4.690 4.350 0.003 0.000 0.291 175 T C -2.418 172.416 174.700 0.224 0.000 0.954 175 T CA -0.984 61.234 62.100 0.195 0.000 1.045 175 T CB 1.292 70.240 68.868 0.133 0.000 0.917 175 T HN 0.416 nan 8.240 nan 0.000 0.484 176 P HA -0.000 nan 4.420 nan 0.000 0.266 176 P C 1.270 178.620 177.300 0.084 0.000 1.195 176 P CA -0.272 62.924 63.100 0.160 0.000 0.768 176 P CB 0.431 32.033 31.700 -0.162 0.000 0.838 177 V N 1.328 121.309 119.914 0.113 0.000 2.667 177 V HA -0.001 4.120 4.120 0.003 0.000 0.252 177 V C 0.685 176.773 176.094 -0.009 0.000 1.065 177 V CA 1.346 63.678 62.300 0.053 0.000 1.083 177 V CB -1.338 30.529 31.823 0.073 0.000 0.692 177 V HN 0.447 nan 8.190 nan 0.000 0.468 178 L N -2.700 118.505 121.223 -0.029 0.000 2.671 178 L HA 0.769 5.110 4.340 0.003 0.000 0.259 178 L C -1.331 175.446 176.870 -0.154 0.000 1.021 178 L CA -1.121 53.662 54.840 -0.096 0.000 0.871 178 L CB 1.535 43.578 42.059 -0.027 0.000 1.472 178 L HN -0.033 nan 8.230 nan 0.000 0.410 179 N N 0.980 119.554 118.700 -0.209 0.000 2.448 179 N HA 0.337 5.078 4.740 0.003 0.000 0.279 179 N C -1.561 173.968 175.510 0.032 0.000 1.025 179 N CA -0.219 52.751 53.050 -0.133 0.000 0.898 179 N CB 1.814 40.200 38.487 -0.168 0.000 1.303 179 N HN 0.859 nan 8.380 nan 0.000 0.495 180 Q N 4.662 124.505 119.800 0.072 0.000 2.337 180 Q HA 0.405 4.747 4.340 0.003 0.000 0.255 180 Q C -0.468 175.716 176.000 0.307 0.000 0.997 180 Q CA -0.380 55.532 55.803 0.182 0.000 0.925 180 Q CB 0.302 29.136 28.738 0.160 0.000 1.212 180 Q HN 0.714 nan 8.270 nan 0.000 0.436 181 I N -0.040 120.700 120.570 0.284 0.000 2.828 181 I HA 0.513 4.685 4.170 0.003 0.000 0.302 181 I C -0.519 175.454 176.117 -0.240 0.000 1.101 181 I CA -1.267 60.138 61.300 0.174 0.000 1.031 181 I CB 1.973 40.062 38.000 0.148 0.000 1.231 181 I HN 0.501 nan 8.210 nan 0.000 0.427 182 E N 4.268 124.082 120.200 -0.644 0.000 2.493 182 E HA 0.261 4.613 4.350 0.003 0.000 0.255 182 E C -1.556 174.956 176.600 -0.147 0.000 0.999 182 E CA 0.057 55.943 56.400 -0.857 0.000 0.934 182 E CB 0.694 29.936 29.700 -0.763 0.000 0.940 182 E HN 0.619 nan 8.360 nan 0.000 0.473 183 L N 5.934 127.127 121.223 -0.049 0.000 2.639 183 L HA 0.369 4.710 4.340 0.003 0.000 0.264 183 L C -1.475 175.587 176.870 0.320 0.000 0.948 183 L CA -0.503 54.403 54.840 0.111 0.000 0.912 183 L CB 1.314 43.466 42.059 0.155 0.000 1.294 183 L HN 0.839 nan 8.230 nan 0.000 0.412 184 H N 1.636 120.862 119.070 0.261 0.000 2.960 184 H HA 0.543 5.101 4.556 0.003 0.000 0.323 184 H C -2.768 172.591 175.328 0.052 0.000 1.326 184 H CA -1.800 54.384 56.048 0.227 0.000 1.124 184 H CB 0.648 30.491 29.762 0.136 0.000 1.853 184 H HN 0.039 nan 8.280 nan 0.000 0.536 185 P HA -0.117 nan 4.420 nan 0.000 0.219 185 P C 0.707 177.919 177.300 -0.146 0.000 1.146 185 P CA 1.464 64.341 63.100 -0.372 0.000 0.808 185 P CB 0.227 31.607 31.700 -0.533 0.000 0.779 186 Q N -2.773 117.060 119.800 0.054 0.000 2.360 186 Q HA 0.167 4.508 4.340 0.003 0.000 0.202 186 Q C -0.292 175.734 176.000 0.042 0.000 0.915 186 Q CA -0.017 55.828 55.803 0.070 0.000 0.943 186 Q CB 0.170 29.015 28.738 0.178 0.000 1.064 186 Q HN 0.183 nan 8.270 nan 0.000 0.511 187 F N 0.390 120.111 119.950 -0.382 0.000 3.159 187 F HA 0.204 4.733 4.527 0.003 0.000 0.394 187 F C -0.145 175.457 175.800 -0.330 0.000 1.214 187 F CA -0.195 57.547 58.000 -0.430 0.000 1.241 187 F CB 0.612 39.196 39.000 -0.694 0.000 2.238 187 F HN -0.182 nan 8.300 nan 0.000 0.658 188 Q N 1.763 121.344 119.800 -0.365 0.000 2.282 188 Q HA 0.157 4.499 4.340 0.003 0.000 0.206 188 Q C 0.077 175.919 176.000 -0.263 0.000 0.878 188 Q CA 0.016 55.705 55.803 -0.189 0.000 0.944 188 Q CB 0.349 29.076 28.738 -0.017 0.000 1.100 188 Q HN 0.539 nan 8.270 nan 0.000 0.509 189 Q N 1.081 120.589 119.800 -0.486 0.000 2.443 189 Q HA -0.250 4.092 4.340 0.003 0.000 0.337 189 Q C -0.409 175.447 176.000 -0.239 0.000 1.401 189 Q CA 0.427 55.980 55.803 -0.418 0.000 0.943 189 Q CB -0.930 27.583 28.738 -0.374 0.000 1.177 189 Q HN 0.465 nan 8.270 nan 0.000 0.394 190 D N 1.029 121.316 120.400 -0.187 0.000 2.104 190 D HA -0.168 4.473 4.640 0.003 0.000 0.194 190 D C 1.447 177.690 176.300 -0.096 0.000 0.994 190 D CA 1.853 55.786 54.000 -0.111 0.000 0.830 190 D CB 0.186 40.939 40.800 -0.079 0.000 0.959 190 D HN 0.528 nan 8.370 nan 0.000 0.452 191 E N 0.258 120.399 120.200 -0.099 0.000 2.107 191 E HA -0.089 4.263 4.350 0.003 0.000 0.191 191 E C 1.937 178.498 176.600 -0.065 0.000 0.982 191 E CA 0.097 56.462 56.400 -0.058 0.000 0.809 191 E CB -0.183 29.487 29.700 -0.050 0.000 0.756 191 E HN 0.092 nan 8.360 nan 0.000 0.459 192 L N 0.979 122.112 121.223 -0.150 0.000 2.056 192 L HA -0.085 4.256 4.340 0.003 0.000 0.207 192 L C 1.988 178.611 176.870 -0.413 0.000 1.078 192 L CA 1.770 56.462 54.840 -0.246 0.000 0.749 192 L CB -0.236 41.655 42.059 -0.280 0.000 0.901 192 L HN -0.046 nan 8.230 nan 0.000 0.433 193 R N -0.918 119.391 120.500 -0.318 0.000 2.096 193 R HA -0.124 4.217 4.340 0.003 0.000 0.235 193 R C 2.258 178.528 176.300 -0.051 0.000 1.127 193 R CA 1.669 57.636 56.100 -0.221 0.000 0.968 193 R CB -0.402 29.840 30.300 -0.097 0.000 0.861 193 R HN 0.402 nan 8.270 nan 0.000 0.440 194 L N -0.628 120.585 121.223 -0.016 0.000 2.017 194 L HA -0.203 4.139 4.340 0.003 0.000 0.208 194 L C 2.299 179.234 176.870 0.108 0.000 1.073 194 L CA 1.232 56.095 54.840 0.037 0.000 0.745 194 L CB -0.540 41.538 42.059 0.031 0.000 0.894 194 L HN 0.138 nan 8.230 nan 0.000 0.432 195 F N 0.644 120.602 119.950 0.013 0.000 2.091 195 F HA -0.319 4.210 4.527 0.003 0.000 0.299 195 F C 2.563 178.521 175.800 0.262 0.000 1.103 195 F CA 1.967 60.045 58.000 0.130 0.000 1.228 195 F CB -0.402 38.632 39.000 0.057 0.000 0.984 195 F HN 0.117 nan 8.300 nan 0.000 0.477 196 H N -1.234 117.991 119.070 0.259 0.000 2.319 196 H HA -0.168 4.390 4.556 0.003 0.000 0.297 196 H C 2.465 177.806 175.328 0.022 0.000 1.097 196 H CA 0.612 56.741 56.048 0.134 0.000 1.285 196 H CB -0.812 29.018 29.762 0.113 0.000 1.368 196 H HN 0.475 nan 8.280 nan 0.000 0.495 197 G N 0.798 109.682 108.800 0.140 0.000 2.422 197 G HA2 -0.229 3.733 3.960 0.003 0.000 0.218 197 G HA3 -0.229 3.733 3.960 0.003 0.000 0.218 197 G C 1.521 176.392 174.900 -0.048 0.000 1.146 197 G CA 0.504 45.625 45.100 0.034 0.000 0.769 197 G HN 0.313 nan 8.290 nan 0.000 0.547 198 K N -0.589 119.750 120.400 -0.101 0.000 2.283 198 K HA -0.038 4.284 4.320 0.003 0.000 0.202 198 K C 1.209 177.505 176.600 -0.507 0.000 1.048 198 K CA 0.835 56.951 56.287 -0.284 0.000 0.948 198 K CB -0.033 32.259 32.500 -0.347 0.000 0.742 198 K HN 0.449 nan 8.250 nan 0.000 0.458 199 H N -0.687 118.221 119.070 -0.270 0.000 2.528 199 H HA 0.082 4.640 4.556 0.003 0.000 0.282 199 H C -0.742 174.519 175.328 -0.112 0.000 1.097 199 H CA -0.340 55.570 56.048 -0.230 0.000 1.121 199 H CB 0.515 30.052 29.762 -0.375 0.000 1.590 199 H HN 0.045 nan 8.280 nan 0.000 0.553 200 D N 0.972 121.360 120.400 -0.020 0.000 2.686 200 D HA -0.189 4.453 4.640 0.003 0.000 0.235 200 D C -0.778 175.521 176.300 -0.001 0.000 1.160 200 D CA 0.462 54.455 54.000 -0.012 0.000 0.645 200 D CB -1.214 39.573 40.800 -0.022 0.000 1.039 200 D HN 0.490 nan 8.370 nan 0.000 0.423 201 I N 0.282 120.853 120.570 0.002 0.000 2.321 201 I HA 0.497 4.669 4.170 0.003 0.000 0.291 201 I C 1.069 177.134 176.117 -0.087 0.000 0.998 201 I CA -0.851 60.405 61.300 -0.074 0.000 1.227 201 I CB 1.557 39.456 38.000 -0.168 0.000 1.368 201 I HN 0.174 nan 8.210 nan 0.000 0.466 202 A N 4.634 127.404 122.820 -0.083 0.000 2.386 202 A HA 0.499 4.821 4.320 0.003 0.000 0.248 202 A C 0.133 177.683 177.584 -0.055 0.000 1.082 202 A CA -0.048 51.963 52.037 -0.042 0.000 0.789 202 A CB 0.178 19.159 19.000 -0.033 0.000 1.025 202 A HN 0.670 nan 8.150 nan 0.000 0.490 203 T N 1.902 116.489 114.554 0.056 0.000 2.749 203 T HA 0.424 4.776 4.350 0.003 0.000 0.287 203 T C -0.316 174.441 174.700 0.095 0.000 0.970 203 T CA -0.179 62.005 62.100 0.139 0.000 0.980 203 T CB 0.685 69.690 68.868 0.229 0.000 0.924 203 T HN 0.684 nan 8.240 nan 0.000 0.456 204 E N 2.079 122.340 120.200 0.102 0.000 2.176 204 E HA 0.595 4.947 4.350 0.003 0.000 0.267 204 E C -1.005 175.675 176.600 0.134 0.000 0.893 204 E CA -0.909 55.556 56.400 0.108 0.000 0.761 204 E CB 1.053 30.821 29.700 0.113 0.000 1.133 204 E HN 0.696 nan 8.360 nan 0.000 0.409 205 A N 6.494 129.368 122.820 0.090 0.000 2.252 205 A HA 0.343 4.665 4.320 0.003 0.000 0.309 205 A C -0.552 177.108 177.584 0.126 0.000 1.285 205 A CA -0.818 51.256 52.037 0.061 0.000 0.900 205 A CB 0.135 19.088 19.000 -0.079 0.000 1.157 205 A HN 0.677 nan 8.150 nan 0.000 0.536 206 W N 1.392 122.733 121.300 0.069 0.000 2.415 206 W HA 0.530 5.191 4.660 0.002 0.000 0.355 206 W C 0.358 176.945 176.519 0.112 0.000 1.161 206 W CA -0.241 57.144 57.345 0.066 0.000 1.315 206 W CB 0.626 30.126 29.460 0.067 0.000 1.261 206 W HN 1.115 nan 8.180 nan 0.000 0.636 207 S N 2.319 118.246 115.700 0.377 0.000 3.559 207 S HA -0.178 4.294 4.470 0.003 0.000 0.369 207 S C -0.854 173.802 174.600 0.094 0.000 0.987 207 S CA 0.844 59.133 58.200 0.149 0.000 1.187 207 S CB -0.911 62.271 63.200 -0.030 0.000 0.914 207 S HN 0.552 nan 8.310 nan 0.000 0.480 208 P HA -0.039 nan 4.420 nan 0.000 0.225 208 P C 1.205 178.684 177.300 0.299 0.000 1.148 208 P CA 0.830 64.020 63.100 0.151 0.000 0.779 208 P CB -0.063 31.519 31.700 -0.196 0.000 0.780 209 L N -1.930 119.366 121.223 0.122 0.000 2.567 209 L HA 0.287 4.629 4.340 0.003 0.000 0.225 209 L C 1.335 178.141 176.870 -0.107 0.000 1.119 209 L CA 0.261 55.134 54.840 0.056 0.000 0.871 209 L CB -1.015 41.061 42.059 0.027 0.000 1.036 209 L HN 0.062 nan 8.230 nan 0.000 0.459 215 L N -0.728 120.470 121.223 -0.042 0.000 2.127 215 L HA -0.035 4.307 4.340 0.003 0.000 0.211 215 L C 1.968 178.822 176.870 -0.027 0.000 1.089 215 L CA 2.394 57.216 54.840 -0.031 0.000 0.757 215 L CB -0.568 41.474 42.059 -0.028 0.000 0.899 215 L HN 0.252 nan 8.230 nan 0.000 0.434 216 E N -0.414 119.769 120.200 -0.029 0.000 2.501 216 E HA 0.146 4.498 4.350 0.003 0.000 0.200 216 E C -0.296 176.288 176.600 -0.027 0.000 1.016 216 E CA -0.217 56.168 56.400 -0.025 0.000 0.921 216 E CB -0.052 29.635 29.700 -0.022 0.000 1.034 216 E HN 0.893 nan 8.360 nan 0.000 0.468 217 D N 1.283 121.663 120.400 -0.034 0.000 2.417 217 D HA 0.010 4.652 4.640 0.003 0.000 0.250 217 D C -1.574 174.706 176.300 -0.033 0.000 1.166 217 D CA -1.505 52.472 54.000 -0.038 0.000 0.881 217 D CB 1.472 42.239 40.800 -0.053 0.000 1.164 217 D HN -0.187 nan 8.370 nan 0.000 0.467 218 P HA -0.145 nan 4.420 nan 0.000 0.215 218 P C 1.146 178.432 177.300 -0.024 0.000 1.153 218 P CA 1.287 64.373 63.100 -0.024 0.000 0.853 218 P CB 0.154 31.841 31.700 -0.021 0.000 0.788 219 T N -0.343 114.191 114.554 -0.033 0.000 2.708 219 T HA -0.110 4.242 4.350 0.003 0.000 0.266 219 T C 1.769 176.451 174.700 -0.030 0.000 1.037 219 T CA 1.144 63.224 62.100 -0.033 0.000 1.146 219 T CB -0.961 67.876 68.868 -0.051 0.000 0.865 219 T HN 0.047 nan 8.240 nan 0.000 0.435 220 L N 0.355 121.551 121.223 -0.045 0.000 2.083 220 L HA -0.073 4.269 4.340 0.003 0.000 0.209 220 L C 2.706 179.568 176.870 -0.013 0.000 1.083 220 L CA 1.293 56.111 54.840 -0.037 0.000 0.752 220 L CB -0.414 41.610 42.059 -0.059 0.000 0.899 220 L HN 0.201 nan 8.230 nan 0.000 0.433 221 K N -0.736 119.654 120.400 -0.016 0.000 2.097 221 K HA -0.173 4.149 4.320 0.003 0.000 0.206 221 K C 2.424 179.023 176.600 -0.002 0.000 1.049 221 K CA 1.603 57.885 56.287 -0.010 0.000 0.933 221 K CB -0.165 32.327 32.500 -0.013 0.000 0.717 221 K HN 0.149 nan 8.250 nan 0.000 0.442 222 S N 0.990 116.689 115.700 -0.001 0.000 2.371 222 S HA -0.062 4.410 4.470 0.003 0.000 0.224 222 S C 1.946 176.558 174.600 0.021 0.000 1.029 222 S CA 0.704 58.906 58.200 0.003 0.000 0.978 222 S CB -0.138 63.062 63.200 -0.000 0.000 0.833 222 S HN 0.177 nan 8.310 nan 0.000 0.466 223 I N 1.892 122.489 120.570 0.045 0.000 2.179 223 I HA -0.166 4.005 4.170 0.003 0.000 0.242 223 I C 2.894 179.100 176.117 0.148 0.000 1.088 223 I CA 1.115 62.486 61.300 0.117 0.000 1.357 223 I CB -0.693 37.384 38.000 0.129 0.000 1.051 223 I HN 0.382 nan 8.210 nan 0.000 0.409 224 A N 0.710 123.574 122.820 0.073 0.000 1.903 224 A HA -0.295 4.027 4.320 0.003 0.000 0.219 224 A C 2.220 179.811 177.584 0.012 0.000 1.191 224 A CA 2.243 54.299 52.037 0.032 0.000 0.638 224 A CB -0.767 18.235 19.000 0.005 0.000 0.823 224 A HN 0.509 nan 8.150 nan 0.000 0.451 225 E N -0.567 119.635 120.200 0.002 0.000 2.072 225 E HA -0.170 4.181 4.350 0.003 0.000 0.191 225 E C 2.117 178.693 176.600 -0.040 0.000 0.985 225 E CA 1.204 57.593 56.400 -0.019 0.000 0.801 225 E CB -0.153 29.536 29.700 -0.018 0.000 0.750 225 E HN 0.572 nan 8.360 nan 0.000 0.452 226 K N 0.054 120.422 120.400 -0.053 0.000 2.097 226 K HA -0.124 4.198 4.320 0.003 0.000 0.206 226 K C 1.774 178.230 176.600 -0.239 0.000 1.049 226 K CA 0.995 57.193 56.287 -0.149 0.000 0.933 226 K CB -0.029 32.352 32.500 -0.197 0.000 0.717 226 K HN 0.281 nan 8.250 nan 0.000 0.442 227 H N -0.781 118.239 119.070 -0.084 0.000 2.551 227 H HA 0.202 4.760 4.556 0.002 0.000 0.271 227 H C 0.375 175.581 175.328 -0.204 0.000 0.984 227 H CA 0.660 56.609 56.048 -0.165 0.000 1.164 227 H CB 0.662 30.242 29.762 -0.303 0.000 1.437 227 H HN 0.179 nan 8.280 nan 0.000 0.550 228 A N 1.561 124.348 122.820 -0.056 0.000 2.687 228 A HA -0.215 4.107 4.320 0.003 0.000 0.299 228 A C 0.081 177.604 177.584 -0.103 0.000 1.497 228 A CA 0.877 52.875 52.037 -0.065 0.000 0.751 228 A CB -1.418 17.551 19.000 -0.052 0.000 1.048 228 A HN 0.224 nan 8.150 nan 0.000 0.464 229 K N -0.065 120.260 120.400 -0.126 0.000 2.395 229 K HA 0.700 5.021 4.320 0.003 0.000 0.245 229 K C 0.570 177.126 176.600 -0.074 0.000 1.017 229 K CA 0.062 56.253 56.287 -0.160 0.000 0.852 229 K CB 1.896 34.182 32.500 -0.357 0.000 1.311 229 K HN 0.799 nan 8.250 nan 0.000 0.452 230 S N -0.889 114.785 115.700 -0.043 0.000 2.632 230 S HA 0.137 4.609 4.470 0.003 0.000 0.267 230 S C 1.451 176.051 174.600 0.000 0.000 1.276 230 S CA -0.719 57.475 58.200 -0.011 0.000 0.998 230 S CB 0.870 64.076 63.200 0.010 0.000 0.953 230 S HN 0.254 nan 8.310 nan 0.000 0.547 231 V N 1.802 121.719 119.914 0.005 0.000 2.332 231 V HA -0.202 3.920 4.120 0.003 0.000 0.248 231 V C 2.974 179.087 176.094 0.031 0.000 1.055 231 V CA 2.388 64.694 62.300 0.010 0.000 1.038 231 V CB -1.839 29.982 31.823 -0.004 0.000 0.651 231 V HN 1.019 nan 8.190 nan 0.000 0.450 232 A N -0.844 121.998 122.820 0.036 0.000 1.883 232 A HA -0.330 3.992 4.320 0.003 0.000 0.217 232 A C 2.183 179.822 177.584 0.091 0.000 1.186 232 A CA 2.208 54.282 52.037 0.062 0.000 0.624 232 A CB -0.541 18.495 19.000 0.060 0.000 0.822 232 A HN 0.620 nan 8.150 nan 0.000 0.444 233 Q N -0.842 119.007 119.800 0.083 0.000 2.084 233 Q HA -0.141 4.201 4.340 0.003 0.000 0.202 233 Q C 2.024 178.147 176.000 0.205 0.000 0.978 233 Q CA 1.354 57.229 55.803 0.120 0.000 0.844 233 Q CB -0.267 28.517 28.738 0.077 0.000 0.898 233 Q HN 0.615 nan 8.270 nan 0.000 0.426 234 I N 0.691 121.358 120.570 0.162 0.000 2.179 234 I HA -0.269 3.903 4.170 0.003 0.000 0.242 234 I C 2.231 178.448 176.117 0.167 0.000 1.088 234 I CA 1.459 62.873 61.300 0.190 0.000 1.357 234 I CB -1.085 36.975 38.000 0.100 0.000 1.051 234 I HN 0.272 nan 8.210 nan 0.000 0.409 235 I N 0.311 120.957 120.570 0.128 0.000 2.163 235 I HA -0.317 3.854 4.170 0.003 0.000 0.243 235 I C 2.571 178.899 176.117 0.352 0.000 1.085 235 I CA 1.388 62.791 61.300 0.172 0.000 1.347 235 I CB -0.387 37.688 38.000 0.126 0.000 1.044 235 I HN 0.166 nan 8.210 nan 0.000 0.408 236 L N 0.070 121.456 121.223 0.272 0.000 2.093 236 L HA -0.199 4.143 4.340 0.003 0.000 0.208 236 L C 2.748 179.696 176.870 0.130 0.000 1.085 236 L CA 0.959 55.941 54.840 0.236 0.000 0.755 236 L CB -0.517 41.600 42.059 0.098 0.000 0.904 236 L HN 0.183 nan 8.230 nan 0.000 0.435 237 R N 0.003 120.537 120.500 0.056 0.000 2.083 237 R HA -0.259 4.083 4.340 0.003 0.000 0.237 237 R C 2.063 178.377 176.300 0.024 0.000 1.137 237 R CA 1.965 58.002 56.100 -0.105 0.000 0.951 237 R CB -1.027 29.133 30.300 -0.234 0.000 0.851 237 R HN 0.445 nan 8.270 nan 0.000 0.434 238 W N 0.805 122.063 121.300 -0.070 0.000 2.335 238 W HA -0.255 4.406 4.660 0.002 0.000 0.311 238 W C 1.974 178.457 176.519 -0.060 0.000 1.213 238 W CA 2.197 59.466 57.345 -0.127 0.000 1.274 238 W CB -0.552 28.745 29.460 -0.271 0.000 1.148 238 W HN 0.247 nan 8.180 nan 0.000 0.498 239 H N -0.029 119.036 119.070 -0.008 0.000 2.319 239 H HA -0.214 4.344 4.556 0.003 0.000 0.297 239 H C 2.205 177.416 175.328 -0.195 0.000 1.097 239 H CA 2.271 58.191 56.048 -0.213 0.000 1.285 239 H CB -0.567 29.209 29.762 0.024 0.000 1.368 239 H HN 0.137 nan 8.280 nan 0.000 0.495 240 I N 1.256 121.844 120.570 0.030 0.000 2.127 240 I HA -0.225 3.946 4.170 0.003 0.000 0.241 240 I C 2.237 178.326 176.117 -0.047 0.000 1.075 240 I CA 1.225 62.525 61.300 -0.001 0.000 1.334 240 I CB -1.078 36.903 38.000 -0.031 0.000 1.040 240 I HN 0.305 nan 8.210 nan 0.000 0.405 241 E N 0.101 120.258 120.200 -0.073 0.000 2.153 241 E HA -0.171 4.181 4.350 0.003 0.000 0.194 241 E C 1.977 178.503 176.600 -0.123 0.000 0.988 241 E CA 1.637 57.991 56.400 -0.077 0.000 0.811 241 E CB -0.144 29.561 29.700 0.008 0.000 0.746 241 E HN 0.450 nan 8.360 nan 0.000 0.466 242 T N -0.952 113.481 114.554 -0.202 0.000 2.995 242 T HA 0.010 4.361 4.350 0.003 0.000 0.269 242 T C 1.353 175.953 174.700 -0.166 0.000 1.091 242 T CA 0.997 62.934 62.100 -0.272 0.000 1.128 242 T CB 0.150 68.629 68.868 -0.649 0.000 0.891 242 T HN 0.477 nan 8.240 nan 0.000 0.492 243 G N 1.496 110.227 108.800 -0.114 0.000 2.179 243 G HA2 -0.197 3.764 3.960 0.003 0.000 0.220 243 G HA3 -0.197 3.764 3.960 0.003 0.000 0.220 243 G C -0.110 174.777 174.900 -0.021 0.000 0.990 243 G CA -0.457 44.610 45.100 -0.055 0.000 0.646 243 G HN 0.540 nan 8.290 nan 0.000 0.517 244 N N 0.093 118.784 118.700 -0.015 0.000 2.508 244 N HA 0.506 5.248 4.740 0.003 0.000 0.264 244 N C 0.406 175.945 175.510 0.049 0.000 1.216 244 N CA -0.268 52.809 53.050 0.044 0.000 0.943 244 N CB 0.961 39.531 38.487 0.139 0.000 1.113 244 N HN 0.288 nan 8.380 nan 0.000 0.447 245 I N 1.678 122.280 120.570 0.052 0.000 2.519 245 I HA 0.162 4.334 4.170 0.003 0.000 0.287 245 I C 0.048 176.192 176.117 0.045 0.000 1.047 245 I CA -0.639 60.701 61.300 0.067 0.000 1.381 245 I CB 0.717 38.764 38.000 0.079 0.000 1.417 245 I HN 0.212 nan 8.210 nan 0.000 0.540 246 V N 4.983 124.920 119.914 0.038 0.000 2.656 246 V HA 0.545 4.666 4.120 0.003 0.000 0.307 246 V C -0.554 175.551 176.094 0.019 0.000 1.051 246 V CA -0.613 61.664 62.300 -0.038 0.000 0.893 246 V CB 2.217 33.964 31.823 -0.126 0.000 0.999 246 V HN 0.456 nan 8.190 nan 0.000 0.426 247 I N 5.110 125.696 120.570 0.026 0.000 2.621 247 I HA 0.429 4.601 4.170 0.003 0.000 0.276 247 I C -2.450 173.706 176.117 0.065 0.000 1.118 247 I CA -2.054 59.268 61.300 0.037 0.000 1.159 247 I CB 0.967 39.001 38.000 0.056 0.000 1.357 247 I HN 0.499 nan 8.210 nan 0.000 0.513 248 P HA 0.166 nan 4.420 nan 0.000 0.271 248 P C 0.064 177.405 177.300 0.068 0.000 1.218 248 P CA -0.146 63.010 63.100 0.093 0.000 0.780 248 P CB 0.541 32.325 31.700 0.141 0.000 0.901 249 K N 1.492 121.914 120.400 0.037 0.000 2.292 249 K HA 0.359 4.681 4.320 0.003 0.000 0.290 249 K C 0.104 176.687 176.600 -0.028 0.000 1.083 249 K CA -0.307 55.948 56.287 -0.054 0.000 0.918 249 K CB -0.706 31.693 32.500 -0.169 0.000 1.089 249 K HN 0.409 nan 8.250 nan 0.000 0.473 250 S N 1.776 117.549 115.700 0.121 0.000 2.461 250 S HA 0.409 4.881 4.470 0.003 0.000 0.322 250 S C 1.735 176.511 174.600 0.293 0.000 1.063 250 S CA -0.034 58.293 58.200 0.212 0.000 1.120 250 S CB 0.588 63.993 63.200 0.342 0.000 0.968 250 S HN 0.805 nan 8.310 nan 0.000 0.467 251 I N 2.112 122.734 120.570 0.087 0.000 2.493 251 I HA 0.064 4.235 4.170 0.003 0.000 0.254 251 I C 1.386 177.679 176.117 0.293 0.000 1.160 251 I CA 1.530 62.880 61.300 0.083 0.000 1.445 251 I CB -1.279 36.667 38.000 -0.090 0.000 1.086 251 I HN 0.733 nan 8.210 nan 0.000 0.433 252 T N -5.819 108.865 114.554 0.217 0.000 2.841 252 T HA 0.533 4.885 4.350 0.003 0.000 0.296 252 T C -2.324 172.455 174.700 0.131 0.000 1.166 252 T CA -0.679 61.520 62.100 0.164 0.000 1.007 252 T CB 1.369 70.299 68.868 0.104 0.000 1.253 252 T HN 0.020 nan 8.240 nan 0.000 0.511 253 P HA -0.028 nan 4.420 nan 0.000 0.216 253 P C 1.679 179.018 177.300 0.066 0.000 1.150 253 P CA 1.749 64.879 63.100 0.049 0.000 0.843 253 P CB -0.336 31.379 31.700 0.024 0.000 0.787 254 A N -0.012 122.850 122.820 0.069 0.000 1.902 254 A HA -0.216 4.106 4.320 0.003 0.000 0.217 254 A C 2.522 180.166 177.584 0.099 0.000 1.181 254 A CA 2.574 54.655 52.037 0.072 0.000 0.623 254 A CB -1.496 17.539 19.000 0.058 0.000 0.818 254 A HN 0.202 nan 8.150 nan 0.000 0.443 255 R N -0.035 120.532 120.500 0.113 0.000 2.090 255 R HA 0.156 4.498 4.340 0.003 0.000 0.228 255 R C 2.021 178.441 176.300 0.200 0.000 1.110 255 R CA 1.286 57.469 56.100 0.138 0.000 0.973 255 R CB -1.318 29.056 30.300 0.124 0.000 0.869 255 R HN 0.636 nan 8.270 nan 0.000 0.440 256 I N 0.748 121.437 120.570 0.198 0.000 2.118 256 I HA -0.365 3.807 4.170 0.003 0.000 0.241 256 I C 2.530 178.853 176.117 0.343 0.000 1.070 256 I CA 2.095 63.538 61.300 0.239 0.000 1.327 256 I CB -0.252 37.768 38.000 0.033 0.000 1.034 256 I HN 0.345 nan 8.210 nan 0.000 0.405 257 K N 0.399 120.931 120.400 0.219 0.000 2.026 257 K HA -0.250 4.072 4.320 0.003 0.000 0.208 257 K C 2.087 178.829 176.600 0.237 0.000 1.048 257 K CA 1.715 58.129 56.287 0.211 0.000 0.929 257 K CB -0.252 32.322 32.500 0.123 0.000 0.713 257 K HN 0.337 nan 8.250 nan 0.000 0.439 258 E N 1.411 121.723 120.200 0.187 0.000 2.070 258 E HA -0.242 4.110 4.350 0.003 0.000 0.197 258 E C 1.377 178.087 176.600 0.184 0.000 1.004 258 E CA 1.655 58.148 56.400 0.155 0.000 0.805 258 E CB -0.102 29.668 29.700 0.117 0.000 0.744 258 E HN 0.359 nan 8.360 nan 0.000 0.451 259 N N -0.889 117.956 118.700 0.242 0.000 2.453 259 N HA -0.112 4.630 4.740 0.003 0.000 0.183 259 N C 1.400 177.057 175.510 0.246 0.000 1.041 259 N CA 0.363 53.563 53.050 0.249 0.000 0.900 259 N CB -0.106 38.568 38.487 0.312 0.000 0.961 259 N HN 0.163 nan 8.380 nan 0.000 0.443 260 F N 1.500 121.506 119.950 0.093 0.000 2.367 260 F HA 0.017 4.546 4.527 0.002 0.000 0.298 260 F C 0.920 176.728 175.800 0.013 0.000 1.094 260 F CA 0.587 58.535 58.000 -0.087 0.000 1.409 260 F CB 0.184 39.067 39.000 -0.195 0.000 1.064 260 F HN -0.147 nan 8.300 nan 0.000 0.528 261 D N 1.235 121.703 120.400 0.114 0.000 2.845 261 D HA 0.088 4.730 4.640 0.003 0.000 0.235 261 D C 0.624 176.936 176.300 0.019 0.000 1.158 261 D CA 0.242 54.292 54.000 0.083 0.000 0.990 261 D CB -0.751 40.133 40.800 0.139 0.000 1.094 261 D HN 0.515 nan 8.370 nan 0.000 0.486 262 I N -2.731 117.689 120.570 -0.250 0.000 3.966 262 I HA 0.312 4.483 4.170 0.003 0.000 0.324 262 I C -0.326 175.331 176.117 -0.766 0.000 1.517 262 I CA -0.419 60.657 61.300 -0.374 0.000 1.117 262 I CB -0.014 37.647 38.000 -0.565 0.000 1.190 262 I HN -0.170 nan 8.210 nan 0.000 0.466 263 F N 1.625 121.514 119.950 -0.101 0.000 2.746 263 F HA 0.215 4.744 4.527 0.002 0.000 0.320 263 F C 1.340 177.104 175.800 -0.061 0.000 1.097 263 F CA -0.475 57.433 58.000 -0.154 0.000 1.195 263 F CB 0.301 39.178 39.000 -0.205 0.000 1.056 263 F HN 0.174 nan 8.300 nan 0.000 0.562 264 D N 0.292 120.802 120.400 0.183 0.000 2.388 264 D HA 0.093 4.734 4.640 0.003 0.000 0.221 264 D C 0.071 176.549 176.300 0.296 0.000 1.133 264 D CA 0.129 54.253 54.000 0.206 0.000 0.831 264 D CB -0.415 40.502 40.800 0.195 0.000 0.962 264 D HN 0.223 nan 8.370 nan 0.000 0.502 265 F N -1.762 118.191 119.950 0.005 0.000 2.779 265 F HA 0.724 5.252 4.527 0.002 0.000 0.316 265 F C -1.330 174.448 175.800 -0.036 0.000 1.164 265 F CA -1.166 56.834 58.000 -0.001 0.000 0.924 265 F CB 1.544 40.533 39.000 -0.017 0.000 1.348 265 F HN -0.218 nan 8.300 nan 0.000 0.467 266 T N 1.417 115.916 114.554 -0.093 0.000 2.900 266 T HA 0.673 5.025 4.350 0.003 0.000 0.303 266 T C -1.374 173.322 174.700 -0.006 0.000 1.142 266 T CA -0.689 61.290 62.100 -0.202 0.000 1.007 266 T CB 1.248 70.075 68.868 -0.068 0.000 1.156 266 T HN 0.787 nan 8.240 nan 0.000 0.490 267 L N 3.937 125.153 121.223 -0.013 0.000 2.399 267 L HA 0.485 4.826 4.340 0.003 0.000 0.266 267 L C 0.834 177.806 176.870 0.170 0.000 1.114 267 L CA -1.128 53.801 54.840 0.148 0.000 0.804 267 L CB 0.837 43.005 42.059 0.181 0.000 1.146 267 L HN 0.774 nan 8.230 nan 0.000 0.451 268 N N 0.773 119.598 118.700 0.209 0.000 2.347 268 N HA 0.096 4.838 4.740 0.003 0.000 0.253 268 N C 0.960 176.552 175.510 0.138 0.000 1.274 268 N CA -0.050 53.084 53.050 0.140 0.000 0.941 268 N CB 0.356 38.917 38.487 0.122 0.000 1.200 268 N HN 0.621 nan 8.380 nan 0.000 0.514 269 G N -1.146 107.709 108.800 0.091 0.000 2.418 269 G HA2 -0.242 3.720 3.960 0.003 0.000 0.217 269 G HA3 -0.242 3.720 3.960 0.003 0.000 0.217 269 G C 1.156 176.134 174.900 0.129 0.000 1.158 269 G CA 1.199 46.350 45.100 0.086 0.000 0.771 269 G HN 0.631 nan 8.290 nan 0.000 0.545 270 T N 1.026 115.642 114.554 0.103 0.000 2.708 270 T HA -0.093 4.259 4.350 0.003 0.000 0.266 270 T C 2.042 176.810 174.700 0.112 0.000 1.037 270 T CA 1.567 63.722 62.100 0.092 0.000 1.146 270 T CB -0.281 68.626 68.868 0.066 0.000 0.865 270 T HN 0.176 nan 8.240 nan 0.000 0.435 271 D N -0.151 120.330 120.400 0.136 0.000 2.097 271 D HA -0.068 4.574 4.640 0.003 0.000 0.197 271 D C 1.847 178.240 176.300 0.155 0.000 0.984 271 D CA 1.184 55.266 54.000 0.136 0.000 0.826 271 D CB -0.581 40.326 40.800 0.179 0.000 0.973 271 D HN 0.536 nan 8.370 nan 0.000 0.460 272 H N 0.800 119.952 119.070 0.137 0.000 2.289 272 H HA -0.130 4.428 4.556 0.003 0.000 0.296 272 H C 1.285 176.744 175.328 0.217 0.000 1.091 272 H CA 2.183 58.363 56.048 0.220 0.000 1.274 272 H CB 0.167 30.030 29.762 0.168 0.000 1.364 272 H HN -0.055 nan 8.280 nan 0.000 0.490 273 D N 0.075 120.666 120.400 0.318 0.000 2.178 273 D HA -0.106 4.536 4.640 0.003 0.000 0.201 273 D C 2.221 178.568 176.300 0.079 0.000 0.980 273 D CA 1.132 55.263 54.000 0.217 0.000 0.842 273 D CB -0.608 40.288 40.800 0.161 0.000 0.948 273 D HN 0.578 nan 8.370 nan 0.000 0.472 274 A N 0.590 123.433 122.820 0.039 0.000 1.933 274 A HA -0.152 4.170 4.320 0.003 0.000 0.218 274 A C 2.319 179.834 177.584 -0.115 0.000 1.175 274 A CA 0.947 52.971 52.037 -0.022 0.000 0.628 274 A CB -0.645 18.349 19.000 -0.010 0.000 0.814 274 A HN 0.209 nan 8.150 nan 0.000 0.444 275 I N -0.719 119.725 120.570 -0.209 0.000 2.202 275 I HA -0.196 3.976 4.170 0.003 0.000 0.242 275 I C 2.560 178.350 176.117 -0.545 0.000 1.091 275 I CA 1.649 62.653 61.300 -0.494 0.000 1.368 275 I CB -0.805 36.702 38.000 -0.823 0.000 1.058 275 I HN 0.214 nan 8.210 nan 0.000 0.410 276 T N 1.100 115.494 114.554 -0.266 0.000 2.721 276 T HA -0.182 4.170 4.350 0.003 0.000 0.268 276 T C 1.681 176.356 174.700 -0.042 0.000 1.038 276 T CA 1.209 63.326 62.100 0.028 0.000 1.145 276 T CB -0.197 68.832 68.868 0.269 0.000 0.858 276 T HN 0.211 nan 8.240 nan 0.000 0.459 277 K N 1.261 121.629 120.400 -0.053 0.000 2.555 277 K HA 0.162 4.484 4.320 0.003 0.000 0.193 277 K C 1.706 178.261 176.600 -0.076 0.000 1.032 277 K CA 0.298 56.558 56.287 -0.044 0.000 1.004 277 K CB -0.403 32.083 32.500 -0.024 0.000 0.804 277 K HN 0.433 nan 8.250 nan 0.000 0.496 278 L N 0.443 121.585 121.223 -0.136 0.000 2.622 278 L HA -0.053 4.288 4.340 0.003 0.000 0.233 278 L C 0.569 177.385 176.870 -0.091 0.000 1.156 278 L CA 0.378 55.142 54.840 -0.127 0.000 0.866 278 L CB -0.302 41.645 42.059 -0.187 0.000 0.980 278 L HN 0.110 nan 8.230 nan 0.000 0.448 279 D N 0.000 120.352 120.400 -0.080 0.000 6.856 279 D HA 0.000 4.642 4.640 0.003 0.000 0.175 279 D CA 0.000 53.968 54.000 -0.053 0.000 0.868 279 D CB 0.000 40.760 40.800 -0.066 0.000 0.688 279 D HN 0.000 nan 8.370 nan 0.000 0.683