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 3fpk_1_B DATA FIRST_RESID 2 DATA SEQUENCE ADWVTGKVTK VQNWTDALFS LTVHAPINPF TAGQFTKLGL EIDGERVQRA DATA SEQUENCE YSYVNAPDNP NLEFYLVTVP QGKLSPRLAA LKPGDEVQVV SDASGFFVLD DATA SEQUENCE EVPDCETLWM LATGTAIGPY LSILQYGQDV ARFKNLVLVH AARFAADLSY DATA SEQUENCE LPLMLELQQR YEGKLRIQTV VSRENVPGSL TGRVPALIEN GELEKAVGLP DATA SEQUENCE MDKETSHVML CGNPQMVRDT QQLLKETRQM TKHLRRRPGH MTAEHYW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.691 177.584 0.179 0.000 1.274 2 A CA 0.000 52.108 52.037 0.119 0.000 0.836 2 A CB 0.000 19.064 19.000 0.107 0.000 0.831 3 D N 3.154 123.605 120.400 0.085 0.000 2.493 3 D HA 0.381 5.022 4.640 0.002 0.000 0.240 3 D C 0.312 176.653 176.300 0.069 0.000 1.142 3 D CA 1.255 55.251 54.000 -0.007 0.000 0.872 3 D CB 0.390 41.142 40.800 -0.079 0.000 1.173 3 D HN 0.496 nan 8.370 nan 0.000 0.467 4 W N 2.767 124.080 121.300 0.022 0.000 2.902 4 W HA 0.631 5.292 4.660 0.002 0.000 0.346 4 W C -1.258 175.280 176.519 0.032 0.000 1.139 4 W CA -1.112 56.249 57.345 0.027 0.000 1.139 4 W CB 0.038 29.510 29.460 0.020 0.000 1.439 4 W HN 0.216 nan 8.180 nan 0.000 0.558 5 V N -1.636 118.534 119.914 0.428 0.000 3.126 5 V HA 0.703 4.824 4.120 0.002 0.000 0.314 5 V C -0.400 175.976 176.094 0.469 0.000 1.138 5 V CA -0.973 61.520 62.300 0.322 0.000 1.034 5 V CB 1.207 33.126 31.823 0.160 0.000 1.075 5 V HN 0.527 nan 8.190 nan 0.000 0.442 6 T N 2.126 116.893 114.554 0.355 0.000 2.743 6 T HA 0.643 4.994 4.350 0.002 0.000 0.293 6 T C 0.379 175.189 174.700 0.184 0.000 0.945 6 T CA 0.366 62.624 62.100 0.264 0.000 1.030 6 T CB 0.791 69.800 68.868 0.235 0.000 0.912 6 T HN 1.271 nan 8.240 nan 0.000 0.483 7 G N 2.420 111.313 108.800 0.155 0.000 2.412 7 G HA2 0.582 4.543 3.960 0.002 0.000 0.318 7 G HA3 0.582 4.543 3.960 0.002 0.000 0.318 7 G C -0.767 174.204 174.900 0.118 0.000 1.146 7 G CA -0.816 44.377 45.100 0.155 0.000 0.882 7 G HN 0.564 nan 8.290 nan 0.000 0.501 8 K N 0.984 121.459 120.400 0.126 0.000 2.358 8 K HA 0.362 4.683 4.320 0.002 0.000 0.260 8 K C -0.575 176.062 176.600 0.062 0.000 0.956 8 K CA -0.677 55.660 56.287 0.082 0.000 0.834 8 K CB 2.585 35.131 32.500 0.077 0.000 1.102 8 K HN 0.249 nan 8.250 nan 0.000 0.431 9 V N 3.110 123.048 119.914 0.041 0.000 2.529 9 V HA -0.063 4.058 4.120 0.002 0.000 0.292 9 V C 1.532 177.612 176.094 -0.022 0.000 1.028 9 V CA 0.585 62.902 62.300 0.029 0.000 1.074 9 V CB 0.599 32.437 31.823 0.025 0.000 0.958 9 V HN 0.999 nan 8.190 nan 0.000 0.481 10 T N 1.203 115.720 114.554 -0.062 0.000 2.990 10 T HA 0.224 4.575 4.350 0.002 0.000 0.249 10 T C 0.366 175.024 174.700 -0.070 0.000 1.039 10 T CA 0.077 62.102 62.100 -0.125 0.000 1.036 10 T CB 0.207 68.889 68.868 -0.310 0.000 0.994 10 T HN 0.652 nan 8.240 nan 0.000 0.489 11 K N 0.183 120.565 120.400 -0.030 0.000 2.562 11 K HA 0.610 4.931 4.320 0.002 0.000 0.267 11 K C -2.412 174.192 176.600 0.007 0.000 0.938 11 K CA -0.901 55.374 56.287 -0.020 0.000 0.840 11 K CB 2.416 34.903 32.500 -0.021 0.000 1.390 11 K HN -0.050 nan 8.250 nan 0.000 0.428 12 V N 2.512 122.414 119.914 -0.021 0.000 2.569 12 V HA 0.370 4.491 4.120 0.002 0.000 0.301 12 V C -1.392 174.646 176.094 -0.093 0.000 1.044 12 V CA -0.556 61.740 62.300 -0.006 0.000 0.874 12 V CB 1.558 33.371 31.823 -0.016 0.000 1.002 12 V HN 0.828 nan 8.190 nan 0.000 0.424 13 Q N 4.141 123.844 119.800 -0.161 0.000 2.348 13 Q HA 0.416 4.757 4.340 0.002 0.000 0.265 13 Q C -0.750 174.971 176.000 -0.465 0.000 0.998 13 Q CA -0.113 55.425 55.803 -0.442 0.000 0.831 13 Q CB 1.234 29.493 28.738 -0.799 0.000 1.251 13 Q HN 0.691 nan 8.270 nan 0.000 0.456 14 N N 4.717 123.228 118.700 -0.316 0.000 2.469 14 N HA 0.069 4.810 4.740 0.002 0.000 0.239 14 N C -0.196 175.240 175.510 -0.122 0.000 1.053 14 N CA 0.036 53.003 53.050 -0.138 0.000 0.937 14 N CB 0.355 38.806 38.487 -0.059 0.000 1.163 14 N HN 0.747 nan 8.380 nan 0.000 0.509 15 W N 1.628 123.011 121.300 0.138 0.000 2.407 15 W HA -0.109 4.552 4.660 0.001 0.000 0.305 15 W C 1.534 178.108 176.519 0.093 0.000 1.196 15 W CA 0.396 57.802 57.345 0.101 0.000 1.311 15 W CB 0.055 29.600 29.460 0.142 0.000 1.135 15 W HN 0.328 nan 8.180 nan 0.000 0.514 16 T N -4.699 110.064 114.554 0.349 0.000 2.696 16 T HA 0.198 4.549 4.350 0.002 0.000 0.291 16 T C 0.325 175.122 174.700 0.162 0.000 1.095 16 T CA -0.583 61.645 62.100 0.214 0.000 1.026 16 T CB 1.505 70.498 68.868 0.209 0.000 1.390 16 T HN -0.247 nan 8.240 nan 0.000 0.513 17 D N 0.267 120.731 120.400 0.107 0.000 2.265 17 D HA 0.030 4.671 4.640 0.002 0.000 0.208 17 D C 1.672 178.032 176.300 0.100 0.000 0.977 17 D CA 1.611 55.655 54.000 0.074 0.000 0.871 17 D CB -0.145 40.680 40.800 0.042 0.000 0.925 17 D HN 0.710 nan 8.370 nan 0.000 0.485 18 A N -0.737 122.172 122.820 0.147 0.000 2.390 18 A HA 0.278 4.599 4.320 0.002 0.000 0.225 18 A C 0.701 178.442 177.584 0.261 0.000 1.232 18 A CA -0.208 51.929 52.037 0.166 0.000 0.964 18 A CB 0.575 19.648 19.000 0.123 0.000 1.064 18 A HN 0.058 nan 8.150 nan 0.000 0.525 19 L N 0.868 122.284 121.223 0.322 0.000 2.329 19 L HA 0.727 5.068 4.340 0.002 0.000 0.279 19 L C -0.710 176.542 176.870 0.637 0.000 1.014 19 L CA -0.948 54.142 54.840 0.418 0.000 0.814 19 L CB 1.689 44.012 42.059 0.439 0.000 1.257 19 L HN 0.474 nan 8.230 nan 0.000 0.424 20 F N -0.203 120.003 119.950 0.426 0.000 2.668 20 F HA 0.732 5.260 4.527 0.002 0.000 0.309 20 F C -0.955 175.140 175.800 0.490 0.000 1.117 20 F CA -0.781 57.421 58.000 0.337 0.000 0.951 20 F CB 1.734 40.792 39.000 0.098 0.000 1.323 20 F HN 0.188 nan 8.300 nan 0.000 0.451 21 S N 2.667 118.610 115.700 0.406 0.000 2.519 21 S HA 0.668 5.139 4.470 0.002 0.000 0.309 21 S C -0.762 174.018 174.600 0.299 0.000 1.100 21 S CA -0.712 57.729 58.200 0.402 0.000 1.059 21 S CB 1.323 64.887 63.200 0.606 0.000 1.008 21 S HN 0.610 nan 8.310 nan 0.000 0.478 22 L N 2.741 124.145 121.223 0.302 0.000 2.334 22 L HA 0.508 4.849 4.340 0.002 0.000 0.277 22 L C 0.176 177.196 176.870 0.250 0.000 1.075 22 L CA -0.357 54.653 54.840 0.283 0.000 0.804 22 L CB 1.164 43.408 42.059 0.309 0.000 1.174 22 L HN 0.502 nan 8.230 nan 0.000 0.438 23 T N 2.253 116.911 114.554 0.173 0.000 2.829 23 T HA 0.624 4.975 4.350 0.002 0.000 0.280 23 T C -0.420 174.366 174.700 0.144 0.000 0.999 23 T CA -0.450 61.733 62.100 0.139 0.000 0.983 23 T CB 2.083 71.001 68.868 0.083 0.000 0.968 23 T HN 0.223 nan 8.240 nan 0.000 0.446 24 V N 2.981 123.020 119.914 0.208 0.000 2.760 24 V HA 0.382 4.503 4.120 0.002 0.000 0.309 24 V C -0.750 175.547 176.094 0.339 0.000 1.077 24 V CA -0.985 61.462 62.300 0.245 0.000 0.910 24 V CB 1.939 33.981 31.823 0.366 0.000 1.008 24 V HN 0.932 nan 8.190 nan 0.000 0.424 25 H N 2.643 121.794 119.070 0.136 0.000 2.488 25 H HA 0.787 5.344 4.556 0.002 0.000 0.322 25 H C -0.036 175.372 175.328 0.133 0.000 1.078 25 H CA -0.272 55.849 56.048 0.121 0.000 1.260 25 H CB 1.757 31.572 29.762 0.089 0.000 1.425 25 H HN 0.888 nan 8.280 nan 0.000 0.471 26 A N 4.320 127.280 122.820 0.234 0.000 2.566 26 A HA 0.290 4.611 4.320 0.002 0.000 0.297 26 A C -2.702 174.966 177.584 0.141 0.000 1.059 26 A CA -1.436 50.716 52.037 0.192 0.000 0.691 26 A CB 1.462 20.599 19.000 0.229 0.000 1.282 26 A HN 0.522 nan 8.150 nan 0.000 0.401 27 P HA 0.287 nan 4.420 nan 0.000 0.212 27 P C 0.068 177.417 177.300 0.081 0.000 1.816 27 P CA -0.038 63.106 63.100 0.074 0.000 0.944 27 P CB -0.971 30.761 31.700 0.054 0.000 1.896 28 I N -2.003 118.634 120.570 0.112 0.000 3.194 28 I HA 0.222 4.393 4.170 0.002 0.000 0.283 28 I C 0.381 176.547 176.117 0.082 0.000 1.199 28 I CA -0.408 60.965 61.300 0.122 0.000 1.328 28 I CB 0.153 38.259 38.000 0.177 0.000 1.404 28 I HN -0.119 nan 8.210 nan 0.000 0.618 29 N N 2.432 121.179 118.700 0.078 0.000 2.379 29 N HA 0.420 5.161 4.740 0.002 0.000 0.260 29 N C -2.351 173.195 175.510 0.060 0.000 1.254 29 N CA -1.267 51.813 53.050 0.050 0.000 0.958 29 N CB -0.265 38.244 38.487 0.037 0.000 1.208 29 N HN 0.484 nan 8.380 nan 0.000 0.532 30 P HA 0.180 nan 4.420 nan 0.000 0.271 30 P C -0.787 176.520 177.300 0.013 0.000 1.218 30 P CA 0.041 63.118 63.100 -0.038 0.000 0.780 30 P CB 0.318 31.969 31.700 -0.081 0.000 0.901 31 F N -1.557 118.280 119.950 -0.189 0.000 2.631 31 F HA 0.755 5.283 4.527 0.002 0.000 0.328 31 F C -0.636 175.055 175.800 -0.181 0.000 1.067 31 F CA -0.900 56.989 58.000 -0.186 0.000 0.969 31 F CB 0.849 39.694 39.000 -0.258 0.000 1.332 31 F HN 0.010 nan 8.300 nan 0.000 0.490 32 T N 1.897 116.461 114.554 0.017 0.000 2.829 32 T HA 0.638 4.989 4.350 0.002 0.000 0.282 32 T C -0.070 174.682 174.700 0.086 0.000 0.990 32 T CA -0.312 61.753 62.100 -0.060 0.000 1.028 32 T CB 1.270 70.156 68.868 0.030 0.000 0.951 32 T HN 0.922 nan 8.240 nan 0.000 0.460 33 A N 1.936 124.722 122.820 -0.057 0.000 2.548 33 A HA 0.509 4.830 4.320 0.002 0.000 0.247 33 A C 1.533 179.251 177.584 0.222 0.000 1.067 33 A CA 0.559 52.658 52.037 0.104 0.000 0.757 33 A CB -0.840 18.179 19.000 0.031 0.000 0.996 33 A HN 1.492 nan 8.150 nan 0.000 0.504 34 G N 1.429 110.415 108.800 0.309 0.000 2.278 34 G HA2 -0.173 3.788 3.960 0.002 0.000 0.210 34 G HA3 -0.173 3.788 3.960 0.002 0.000 0.210 34 G C 0.324 175.452 174.900 0.381 0.000 1.000 34 G CA 0.268 45.563 45.100 0.324 0.000 0.635 34 G HN 0.860 nan 8.290 nan 0.000 0.495 35 Q N -0.209 119.805 119.800 0.355 0.000 2.318 35 Q HA 0.638 4.979 4.340 0.002 0.000 0.222 35 Q C 0.129 176.307 176.000 0.297 0.000 1.003 35 Q CA -0.134 55.821 55.803 0.252 0.000 0.936 35 Q CB 0.708 29.527 28.738 0.135 0.000 1.204 35 Q HN 0.653 nan 8.270 nan 0.000 0.524 36 F N -2.523 117.485 119.950 0.096 0.000 2.598 36 F HA 0.784 5.312 4.527 0.002 0.000 0.327 36 F C -0.107 175.657 175.800 -0.059 0.000 1.057 36 F CA -0.889 57.086 58.000 -0.042 0.000 0.957 36 F CB 1.447 40.385 39.000 -0.103 0.000 1.278 36 F HN 0.375 nan 8.300 nan 0.000 0.484 37 T N -0.315 114.219 114.554 -0.035 0.000 2.762 37 T HA 0.533 4.884 4.350 0.002 0.000 0.272 37 T C -1.264 173.464 174.700 0.046 0.000 0.982 37 T CA -0.879 61.208 62.100 -0.023 0.000 1.013 37 T CB 1.309 70.168 68.868 -0.015 0.000 1.309 37 T HN 0.691 nan 8.240 nan 0.000 0.572 38 K N 1.274 121.681 120.400 0.012 0.000 2.259 38 K HA 0.639 4.960 4.320 0.002 0.000 0.252 38 K C -1.013 175.560 176.600 -0.044 0.000 0.936 38 K CA -0.713 55.564 56.287 -0.017 0.000 0.810 38 K CB 1.840 34.343 32.500 0.005 0.000 1.143 38 K HN 0.402 nan 8.250 nan 0.000 0.427 39 L N 0.964 122.178 121.223 -0.015 0.000 2.334 39 L HA 0.693 5.034 4.340 0.002 0.000 0.273 39 L C 0.231 177.078 176.870 -0.038 0.000 1.013 39 L CA -0.811 53.977 54.840 -0.087 0.000 0.816 39 L CB 2.079 44.005 42.059 -0.221 0.000 1.278 39 L HN 0.800 nan 8.230 nan 0.000 0.431 40 G N 2.142 110.891 108.800 -0.085 0.000 2.706 40 G HA2 0.741 4.702 3.960 0.002 0.000 0.297 40 G HA3 0.741 4.702 3.960 0.002 0.000 0.297 40 G C -1.616 173.212 174.900 -0.120 0.000 1.403 40 G CA -0.397 44.643 45.100 -0.099 0.000 0.954 40 G HN 0.375 nan 8.290 nan 0.000 0.500 41 L N -0.136 121.024 121.223 -0.106 0.000 2.359 41 L HA 0.546 4.887 4.340 0.002 0.000 0.256 41 L C -0.227 176.579 176.870 -0.107 0.000 1.026 41 L CA -0.966 53.810 54.840 -0.106 0.000 0.828 41 L CB 2.918 44.930 42.059 -0.078 0.000 1.406 41 L HN 0.583 nan 8.230 nan 0.000 0.413 42 E N 1.800 121.938 120.200 -0.103 0.000 2.194 42 E HA 0.485 4.836 4.350 0.002 0.000 0.284 42 E C -1.388 175.173 176.600 -0.065 0.000 1.035 42 E CA -0.296 56.051 56.400 -0.088 0.000 0.836 42 E CB 0.887 30.536 29.700 -0.085 0.000 1.070 42 E HN 0.334 nan 8.360 nan 0.000 0.401 43 I N 4.105 124.642 120.570 -0.056 0.000 2.447 43 I HA 0.125 4.296 4.170 0.002 0.000 0.287 43 I C -0.749 175.345 176.117 -0.038 0.000 1.023 43 I CA -0.834 60.439 61.300 -0.045 0.000 1.083 43 I CB 1.850 39.825 38.000 -0.042 0.000 1.245 43 I HN 0.552 nan 8.210 nan 0.000 0.434 44 D N 5.435 125.815 120.400 -0.034 0.000 2.704 44 D HA -0.208 4.433 4.640 0.002 0.000 0.232 44 D C 1.153 177.436 176.300 -0.027 0.000 1.183 44 D CA 1.665 55.648 54.000 -0.028 0.000 0.647 44 D CB -1.003 39.782 40.800 -0.025 0.000 1.013 44 D HN 1.168 nan 8.370 nan 0.000 0.415 45 G N -0.502 108.280 108.800 -0.030 0.000 2.162 45 G HA2 -0.336 3.625 3.960 0.002 0.000 0.260 45 G HA3 -0.336 3.625 3.960 0.002 0.000 0.260 45 G C 0.097 174.979 174.900 -0.032 0.000 0.976 45 G CA 0.639 45.722 45.100 -0.028 0.000 0.655 45 G HN 0.546 nan 8.290 nan 0.000 0.533 46 E N -0.565 119.612 120.200 -0.038 0.000 2.317 46 E HA 0.573 4.924 4.350 0.002 0.000 0.270 46 E C -0.186 176.379 176.600 -0.059 0.000 0.885 46 E CA -1.162 55.213 56.400 -0.042 0.000 0.760 46 E CB 1.066 30.747 29.700 -0.032 0.000 1.227 46 E HN 0.087 nan 8.360 nan 0.000 0.434 47 R N 1.281 121.739 120.500 -0.070 0.000 2.267 47 R HA 0.347 4.688 4.340 0.002 0.000 0.319 47 R C -0.797 175.457 176.300 -0.076 0.000 1.067 47 R CA -0.380 55.661 56.100 -0.099 0.000 0.936 47 R CB 0.510 30.730 30.300 -0.132 0.000 1.006 47 R HN 0.209 nan 8.270 nan 0.000 0.452 48 V N 4.323 124.191 119.914 -0.076 0.000 2.604 48 V HA 0.404 4.525 4.120 0.002 0.000 0.305 48 V C 0.015 176.075 176.094 -0.056 0.000 1.043 48 V CA -0.749 61.517 62.300 -0.056 0.000 0.888 48 V CB 1.851 33.648 31.823 -0.044 0.000 0.995 48 V HN 0.762 nan 8.190 nan 0.000 0.429 49 Q N 4.533 124.305 119.800 -0.047 0.000 2.456 49 Q HA 0.821 5.162 4.340 0.002 0.000 0.284 49 Q C -1.556 174.410 176.000 -0.058 0.000 1.061 49 Q CA -1.260 54.519 55.803 -0.040 0.000 0.799 49 Q CB 3.080 31.790 28.738 -0.048 0.000 1.445 49 Q HN 0.515 nan 8.270 nan 0.000 0.411 50 R N 0.150 120.604 120.500 -0.078 0.000 2.739 50 R HA 0.694 5.035 4.340 0.002 0.000 0.271 50 R C -1.231 174.766 176.300 -0.506 0.000 1.010 50 R CA -0.601 55.332 56.100 -0.279 0.000 0.897 50 R CB 2.172 32.281 30.300 -0.319 0.000 1.236 50 R HN 0.866 nan 8.270 nan 0.000 0.466 51 A N 1.760 124.200 122.820 -0.634 0.000 2.401 51 A HA 0.569 4.890 4.320 0.002 0.000 0.259 51 A C -1.153 175.768 177.584 -1.105 0.000 1.103 51 A CA 0.201 51.881 52.037 -0.595 0.000 0.789 51 A CB 0.064 18.672 19.000 -0.653 0.000 1.035 51 A HN 0.528 nan 8.150 nan 0.000 0.491 52 Y N 0.598 120.757 120.300 -0.235 0.000 2.421 52 Y HA 0.366 4.917 4.550 0.002 0.000 0.339 52 Y C 0.452 176.312 175.900 -0.067 0.000 0.996 52 Y CA -0.536 57.417 58.100 -0.244 0.000 1.046 52 Y CB 2.073 40.333 38.460 -0.333 0.000 1.226 52 Y HN 0.611 nan 8.280 nan 0.000 0.445 53 S N 1.893 117.661 115.700 0.114 0.000 2.564 53 S HA 0.210 4.681 4.470 0.002 0.000 0.278 53 S C -0.828 173.845 174.600 0.122 0.000 1.333 53 S CA -0.538 57.764 58.200 0.170 0.000 1.048 53 S CB 0.021 63.357 63.200 0.227 0.000 0.900 53 S HN 0.380 nan 8.310 nan 0.000 0.505 54 Y N 1.706 122.048 120.300 0.070 0.000 2.544 54 Y HA 0.051 4.602 4.550 0.002 0.000 0.330 54 Y C 1.413 177.273 175.900 -0.066 0.000 1.136 54 Y CA -0.165 57.816 58.100 -0.197 0.000 1.417 54 Y CB 0.131 38.276 38.460 -0.526 0.000 1.229 54 Y HN 0.405 nan 8.280 nan 0.000 0.532 55 V N 2.548 122.466 119.914 0.007 0.000 2.649 55 V HA -0.149 3.973 4.120 0.002 0.000 0.248 55 V C 0.921 177.045 176.094 0.050 0.000 1.054 55 V CA 0.763 63.058 62.300 -0.008 0.000 1.073 55 V CB -0.558 31.206 31.823 -0.097 0.000 0.699 55 V HN 0.803 nan 8.190 nan 0.000 0.463 56 N N 1.830 120.582 118.700 0.087 0.000 2.503 56 N HA 0.253 4.994 4.740 0.002 0.000 0.267 56 N C -0.014 175.605 175.510 0.182 0.000 1.214 56 N CA 0.340 53.464 53.050 0.124 0.000 0.959 56 N CB 1.449 40.003 38.487 0.112 0.000 1.142 56 N HN 0.189 nan 8.380 nan 0.000 0.455 57 A N 1.591 124.464 122.820 0.089 0.000 2.483 57 A HA 0.199 4.520 4.320 0.002 0.000 0.238 57 A C -1.185 176.212 177.584 -0.311 0.000 1.070 57 A CA -0.970 51.024 52.037 -0.072 0.000 0.770 57 A CB -0.277 18.761 19.000 0.064 0.000 1.008 57 A HN 0.615 nan 8.150 nan 0.000 0.497 58 P HA -0.157 nan 4.420 nan 0.000 0.218 58 P C 0.473 177.397 177.300 -0.627 0.000 1.146 58 P CA 1.726 64.019 63.100 -1.346 0.000 0.813 58 P CB 0.060 30.791 31.700 -1.615 0.000 0.778 59 D N -3.242 116.949 120.400 -0.348 0.000 2.328 59 D HA -0.007 4.634 4.640 0.002 0.000 0.221 59 D C 0.198 176.479 176.300 -0.032 0.000 1.072 59 D CA -0.010 53.934 54.000 -0.093 0.000 0.850 59 D CB -0.966 39.884 40.800 0.082 0.000 0.922 59 D HN 0.011 nan 8.370 nan 0.000 0.516 60 N N 1.695 120.376 118.700 -0.031 0.000 2.426 60 N HA 0.148 4.889 4.740 0.002 0.000 0.257 60 N C -1.755 173.772 175.510 0.028 0.000 1.002 60 N CA -1.903 51.160 53.050 0.022 0.000 0.942 60 N CB 1.964 40.484 38.487 0.055 0.000 1.112 60 N HN -0.161 nan 8.380 nan 0.000 0.499 61 P HA 0.002 nan 4.420 nan 0.000 0.233 61 P C -0.546 176.793 177.300 0.065 0.000 1.167 61 P CA 0.412 63.499 63.100 -0.022 0.000 0.770 61 P CB 0.230 31.845 31.700 -0.142 0.000 0.837 62 N N 1.555 120.341 118.700 0.143 0.000 2.434 62 N HA 0.095 4.836 4.740 0.002 0.000 0.273 62 N C 0.122 175.720 175.510 0.147 0.000 1.210 62 N CA 0.253 53.438 53.050 0.225 0.000 0.992 62 N CB -0.008 38.591 38.487 0.186 0.000 1.355 62 N HN 0.247 nan 8.380 nan 0.000 0.495 63 L N 1.283 122.606 121.223 0.166 0.000 2.360 63 L HA 0.219 4.560 4.340 0.002 0.000 0.276 63 L C 0.859 177.611 176.870 -0.197 0.000 1.121 63 L CA 0.142 55.008 54.840 0.042 0.000 0.845 63 L CB 0.408 42.604 42.059 0.228 0.000 1.143 63 L HN 0.375 nan 8.230 nan 0.000 0.452 64 E N 3.296 123.210 120.200 -0.477 0.000 2.272 64 E HA 0.574 4.925 4.350 0.002 0.000 0.269 64 E C -1.752 174.460 176.600 -0.646 0.000 0.877 64 E CA -0.624 55.571 56.400 -0.343 0.000 0.755 64 E CB 1.554 31.247 29.700 -0.012 0.000 1.192 64 E HN 0.302 nan 8.360 nan 0.000 0.422 65 F N 3.028 123.052 119.950 0.122 0.000 2.547 65 F HA 0.334 4.862 4.527 0.002 0.000 0.316 65 F C -1.012 174.870 175.800 0.138 0.000 1.121 65 F CA -0.922 57.113 58.000 0.059 0.000 0.911 65 F CB 1.371 40.314 39.000 -0.096 0.000 1.179 65 F HN 0.402 nan 8.300 nan 0.000 0.443 66 Y N 4.303 124.704 120.300 0.169 0.000 2.334 66 Y HA 0.766 5.317 4.550 0.002 0.000 0.336 66 Y C -1.849 174.051 175.900 -0.000 0.000 0.960 66 Y CA -1.646 56.545 58.100 0.152 0.000 1.164 66 Y CB 0.759 39.354 38.460 0.225 0.000 1.155 66 Y HN 0.532 nan 8.280 nan 0.000 0.478 67 L N 5.968 126.968 121.223 -0.372 0.000 2.354 67 L HA 0.636 4.977 4.340 0.002 0.000 0.264 67 L C -0.887 175.692 176.870 -0.486 0.000 1.008 67 L CA -0.975 53.517 54.840 -0.580 0.000 0.819 67 L CB 2.106 43.545 42.059 -1.032 0.000 1.339 67 L HN 0.450 nan 8.230 nan 0.000 0.420 68 V N 1.064 120.842 119.914 -0.227 0.000 2.483 68 V HA 0.467 4.588 4.120 0.002 0.000 0.295 68 V C -0.164 175.981 176.094 0.086 0.000 1.035 68 V CA -0.289 61.981 62.300 -0.050 0.000 0.896 68 V CB 1.969 33.760 31.823 -0.054 0.000 0.986 68 V HN 0.836 nan 8.190 nan 0.000 0.447 69 T N 6.526 121.205 114.554 0.209 0.000 2.743 69 T HA 0.217 4.568 4.350 0.002 0.000 0.290 69 T C -0.037 174.701 174.700 0.062 0.000 0.908 69 T CA -0.054 62.158 62.100 0.187 0.000 1.092 69 T CB 0.318 69.288 68.868 0.170 0.000 0.882 69 T HN 0.494 nan 8.240 nan 0.000 0.531 70 V N 8.366 128.291 119.914 0.018 0.000 2.439 70 V HA 0.162 4.283 4.120 0.002 0.000 0.271 70 V C -1.696 174.381 176.094 -0.027 0.000 1.040 70 V CA -1.868 60.405 62.300 -0.045 0.000 1.002 70 V CB 0.121 31.883 31.823 -0.102 0.000 1.000 70 V HN 0.673 nan 8.190 nan 0.000 0.477 71 P HA 0.093 nan 4.420 nan 0.000 0.263 71 P C -0.064 177.219 177.300 -0.029 0.000 1.195 71 P CA 0.165 63.253 63.100 -0.021 0.000 0.762 71 P CB 0.489 32.179 31.700 -0.017 0.000 0.799 72 Q N -0.095 119.689 119.800 -0.026 0.000 2.481 72 Q HA -0.171 4.170 4.340 0.002 0.000 0.258 72 Q C 0.880 176.861 176.000 -0.033 0.000 0.961 72 Q CA 1.409 57.195 55.803 -0.028 0.000 1.121 72 Q CB -2.467 26.256 28.738 -0.026 0.000 1.503 72 Q HN 0.782 nan 8.270 nan 0.000 0.544 73 G N -0.019 108.761 108.800 -0.034 0.000 2.614 73 G HA2 0.198 4.159 3.960 0.002 0.000 0.239 73 G HA3 0.198 4.159 3.960 0.002 0.000 0.239 73 G C 0.734 175.618 174.900 -0.027 0.000 1.240 73 G CA 0.171 45.248 45.100 -0.037 0.000 0.842 73 G HN 0.141 nan 8.290 nan 0.000 0.584 74 K N 0.193 120.576 120.400 -0.028 0.000 2.031 74 K HA 0.020 4.341 4.320 0.002 0.000 0.205 74 K C 2.058 178.649 176.600 -0.016 0.000 1.049 74 K CA 1.251 57.524 56.287 -0.024 0.000 0.939 74 K CB -0.290 32.194 32.500 -0.027 0.000 0.717 74 K HN 0.353 nan 8.250 nan 0.000 0.438 75 L N -0.385 120.838 121.223 0.000 0.000 2.467 75 L HA 0.178 4.519 4.340 0.002 0.000 0.213 75 L C 1.899 178.793 176.870 0.039 0.000 1.053 75 L CA 1.306 56.157 54.840 0.017 0.000 0.847 75 L CB -0.331 41.755 42.059 0.044 0.000 1.075 75 L HN 0.282 nan 8.230 nan 0.000 0.479 76 S N 0.180 115.922 115.700 0.071 0.000 2.370 76 S HA -0.053 4.418 4.470 0.002 0.000 0.226 76 S C -0.457 174.194 174.600 0.084 0.000 1.033 76 S CA 1.341 59.612 58.200 0.119 0.000 1.011 76 S CB -1.962 61.324 63.200 0.143 0.000 0.852 76 S HN 0.317 nan 8.310 nan 0.000 0.457 77 P HA 0.035 nan 4.420 nan 0.000 0.218 77 P C 1.358 178.607 177.300 -0.084 0.000 1.149 77 P CA 1.095 64.170 63.100 -0.041 0.000 0.817 77 P CB -0.044 31.634 31.700 -0.036 0.000 0.785 78 R N -0.917 119.549 120.500 -0.057 0.000 2.090 78 R HA 0.062 4.403 4.340 0.002 0.000 0.228 78 R C 2.221 178.467 176.300 -0.090 0.000 1.110 78 R CA 0.903 56.959 56.100 -0.073 0.000 0.973 78 R CB -1.293 28.975 30.300 -0.053 0.000 0.869 78 R HN 0.187 nan 8.270 nan 0.000 0.440 79 L N -0.375 120.813 121.223 -0.057 0.000 2.141 79 L HA -0.061 4.280 4.340 0.002 0.000 0.209 79 L C 2.256 179.002 176.870 -0.208 0.000 1.094 79 L CA 1.128 55.944 54.840 -0.040 0.000 0.763 79 L CB -0.444 41.640 42.059 0.042 0.000 0.908 79 L HN 0.223 nan 8.230 nan 0.000 0.437 80 A N -0.120 122.418 122.820 -0.469 0.000 2.067 80 A HA -0.017 4.304 4.320 0.002 0.000 0.219 80 A C 2.352 179.598 177.584 -0.562 0.000 1.158 80 A CA 1.386 52.758 52.037 -1.108 0.000 0.661 80 A CB -0.429 18.032 19.000 -0.898 0.000 0.801 80 A HN 0.376 nan 8.150 nan 0.000 0.452 81 A N -0.712 121.923 122.820 -0.309 0.000 2.218 81 A HA 0.427 4.748 4.320 0.002 0.000 0.209 81 A C 0.880 178.373 177.584 -0.152 0.000 1.168 81 A CA -0.239 51.679 52.037 -0.198 0.000 0.804 81 A CB -0.335 18.583 19.000 -0.136 0.000 0.834 81 A HN 0.431 nan 8.150 nan 0.000 0.482 82 L N 0.647 121.782 121.223 -0.148 0.000 2.461 82 L HA 0.150 4.491 4.340 0.002 0.000 0.272 82 L C 0.304 177.125 176.870 -0.081 0.000 1.197 82 L CA 0.271 55.057 54.840 -0.089 0.000 0.836 82 L CB 0.395 42.422 42.059 -0.053 0.000 1.105 82 L HN 0.150 nan 8.230 nan 0.000 0.477 83 K N 2.053 122.419 120.400 -0.056 0.000 2.395 83 K HA 0.476 4.797 4.320 0.002 0.000 0.247 83 K C -2.533 174.047 176.600 -0.032 0.000 0.973 83 K CA -2.064 54.193 56.287 -0.050 0.000 0.828 83 K CB 1.841 34.311 32.500 -0.050 0.000 1.272 83 K HN 0.135 nan 8.250 nan 0.000 0.439 84 P HA -0.051 nan 4.420 nan 0.000 0.264 84 P C 0.665 177.952 177.300 -0.022 0.000 1.183 84 P CA 1.220 64.304 63.100 -0.027 0.000 0.763 84 P CB 0.339 32.020 31.700 -0.033 0.000 0.807 85 G N 2.097 110.888 108.800 -0.016 0.000 2.284 85 G HA2 -0.194 3.767 3.960 0.002 0.000 0.230 85 G HA3 -0.194 3.767 3.960 0.002 0.000 0.230 85 G C 0.036 174.936 174.900 -0.001 0.000 1.021 85 G CA -0.259 44.837 45.100 -0.007 0.000 0.619 85 G HN 0.509 nan 8.290 nan 0.000 0.510 86 D N 1.992 122.388 120.400 -0.007 0.000 2.400 86 D HA 0.432 5.073 4.640 0.002 0.000 0.238 86 D C 0.786 177.088 176.300 0.003 0.000 1.157 86 D CA 0.410 54.405 54.000 -0.008 0.000 0.889 86 D CB 0.568 41.355 40.800 -0.021 0.000 1.199 86 D HN 0.585 nan 8.370 nan 0.000 0.436 87 E N -0.112 120.088 120.200 0.001 0.000 2.283 87 E HA 0.506 4.857 4.350 0.002 0.000 0.271 87 E C -0.771 175.825 176.600 -0.007 0.000 1.031 87 E CA -0.818 55.589 56.400 0.011 0.000 0.868 87 E CB 2.396 32.105 29.700 0.015 0.000 1.094 87 E HN 0.052 nan 8.360 nan 0.000 0.401 88 V N 1.937 121.854 119.914 0.004 0.000 2.888 88 V HA 0.161 4.282 4.120 0.002 0.000 0.309 88 V C -1.302 174.780 176.094 -0.021 0.000 1.114 88 V CA -0.621 61.663 62.300 -0.028 0.000 0.940 88 V CB 2.161 33.965 31.823 -0.032 0.000 1.021 88 V HN 0.706 nan 8.190 nan 0.000 0.426 89 Q N 3.202 122.952 119.800 -0.083 0.000 2.286 89 Q HA 0.652 4.993 4.340 0.002 0.000 0.257 89 Q C -1.379 174.615 176.000 -0.009 0.000 0.941 89 Q CA -0.171 55.579 55.803 -0.088 0.000 0.912 89 Q CB 1.551 30.115 28.738 -0.289 0.000 1.192 89 Q HN 0.687 nan 8.270 nan 0.000 0.410 90 V N 4.449 124.431 119.914 0.113 0.000 2.531 90 V HA 0.305 4.426 4.120 0.002 0.000 0.301 90 V C -0.492 175.723 176.094 0.201 0.000 1.034 90 V CA -1.004 61.369 62.300 0.121 0.000 0.865 90 V CB 1.823 33.748 31.823 0.171 0.000 0.995 90 V HN 0.612 nan 8.190 nan 0.000 0.424 91 V N 4.377 124.384 119.914 0.154 0.000 2.572 91 V HA 0.084 4.205 4.120 0.002 0.000 0.291 91 V C 1.553 177.742 176.094 0.157 0.000 1.039 91 V CA 0.903 63.306 62.300 0.173 0.000 1.055 91 V CB 1.482 33.374 31.823 0.115 0.000 0.969 91 V HN 1.153 nan 8.190 nan 0.000 0.482 92 S N 2.406 118.189 115.700 0.138 0.000 2.436 92 S HA 0.019 4.490 4.470 0.002 0.000 0.228 92 S C 0.440 175.096 174.600 0.094 0.000 1.014 92 S CA 0.035 58.305 58.200 0.116 0.000 0.950 92 S CB 0.011 63.255 63.200 0.074 0.000 0.784 92 S HN 0.765 nan 8.310 nan 0.000 0.504 93 D N 2.600 123.038 120.400 0.064 0.000 2.317 93 D HA 0.635 5.277 4.640 0.002 0.000 0.234 93 D C 0.009 176.315 176.300 0.011 0.000 1.112 93 D CA -0.034 53.987 54.000 0.035 0.000 0.840 93 D CB 1.504 42.309 40.800 0.008 0.000 1.078 93 D HN 0.390 nan 8.370 nan 0.000 0.486 94 A N 2.294 125.127 122.820 0.022 0.000 2.346 94 A HA 0.520 4.841 4.320 0.002 0.000 0.252 94 A C 0.311 177.753 177.584 -0.237 0.000 1.089 94 A CA -0.155 51.855 52.037 -0.046 0.000 0.797 94 A CB 0.537 19.593 19.000 0.093 0.000 1.047 94 A HN 0.440 nan 8.150 nan 0.000 0.494 95 S N -1.267 114.100 115.700 -0.555 0.000 2.634 95 S HA 0.896 5.367 4.470 0.002 0.000 0.296 95 S C -0.048 173.968 174.600 -0.974 0.000 1.104 95 S CA 0.136 57.867 58.200 -0.782 0.000 0.920 95 S CB 1.905 64.556 63.200 -0.915 0.000 1.111 95 S HN 2.338 nan 8.310 nan 0.000 0.493 96 G N 0.170 108.558 108.800 -0.687 0.000 2.525 96 G HA2 0.103 4.064 3.960 0.002 0.000 0.685 96 G HA3 0.103 4.064 3.960 0.002 0.000 0.685 96 G C -0.995 173.656 174.900 -0.414 0.000 1.285 96 G CA -0.907 44.025 45.100 -0.279 0.000 0.849 96 G HN 0.505 nan 8.290 nan 0.000 0.653 97 F N 0.241 120.341 119.950 0.251 0.000 2.698 97 F HA 0.389 4.917 4.527 0.002 0.000 0.304 97 F C 0.915 176.904 175.800 0.314 0.000 1.108 97 F CA -0.706 57.432 58.000 0.231 0.000 1.263 97 F CB 0.715 39.830 39.000 0.191 0.000 1.013 97 F HN 0.349 nan 8.300 nan 0.000 0.532 98 F N 2.891 123.014 119.950 0.288 0.000 2.573 98 F HA 0.484 5.012 4.527 0.002 0.000 0.349 98 F C 0.094 176.026 175.800 0.220 0.000 1.213 98 F CA -1.245 56.908 58.000 0.254 0.000 1.300 98 F CB -0.312 38.825 39.000 0.228 0.000 1.661 98 F HN -0.161 nan 8.300 nan 0.000 0.616 99 V N 1.210 121.212 119.914 0.146 0.000 3.114 99 V HA 0.397 4.518 4.120 0.002 0.000 0.308 99 V C 0.563 176.706 176.094 0.082 0.000 1.168 99 V CA -1.033 61.340 62.300 0.120 0.000 1.015 99 V CB 1.936 33.854 31.823 0.158 0.000 1.050 99 V HN 0.350 nan 8.190 nan 0.000 0.433 100 L N -0.226 121.054 121.223 0.095 0.000 2.141 100 L HA -0.027 4.314 4.340 0.002 0.000 0.209 100 L C 2.153 179.094 176.870 0.118 0.000 1.094 100 L CA 1.455 56.364 54.840 0.115 0.000 0.763 100 L CB -0.400 41.764 42.059 0.174 0.000 0.908 100 L HN 0.808 nan 8.230 nan 0.000 0.437 101 D N 0.316 120.785 120.400 0.113 0.000 2.228 101 D HA -0.180 4.461 4.640 0.002 0.000 0.203 101 D C 1.633 178.000 176.300 0.111 0.000 0.988 101 D CA 1.172 55.234 54.000 0.104 0.000 0.864 101 D CB 0.063 40.929 40.800 0.110 0.000 0.928 101 D HN 0.379 nan 8.370 nan 0.000 0.469 102 E N -0.009 120.270 120.200 0.132 0.000 2.476 102 E HA 0.099 4.450 4.350 0.002 0.000 0.196 102 E C -0.022 176.632 176.600 0.090 0.000 1.029 102 E CA -0.058 56.434 56.400 0.154 0.000 0.896 102 E CB 1.200 31.035 29.700 0.226 0.000 1.012 102 E HN 0.046 nan 8.360 nan 0.000 0.475 103 V N 4.695 124.611 119.914 0.002 0.000 2.370 103 V HA 0.226 4.347 4.120 0.002 0.000 0.279 103 V C -2.082 173.906 176.094 -0.177 0.000 1.029 103 V CA -1.724 60.461 62.300 -0.192 0.000 0.870 103 V CB 1.647 33.414 31.823 -0.095 0.000 0.984 103 V HN 0.011 nan 8.190 nan 0.000 0.451 104 P HA 0.222 nan 4.420 nan 0.000 0.277 104 P C -0.703 176.542 177.300 -0.091 0.000 1.240 104 P CA -0.555 62.397 63.100 -0.247 0.000 0.798 104 P CB 0.794 32.258 31.700 -0.394 0.000 0.979 105 D N 0.472 120.830 120.400 -0.070 0.000 2.506 105 D HA 0.165 4.806 4.640 0.002 0.000 0.234 105 D C 0.405 176.733 176.300 0.046 0.000 1.143 105 D CA 0.757 54.714 54.000 -0.071 0.000 0.871 105 D CB -0.106 40.633 40.800 -0.101 0.000 1.190 105 D HN 0.552 nan 8.370 nan 0.000 0.459 106 C N -0.170 119.214 119.300 0.139 0.000 3.259 106 C HA 0.384 4.845 4.460 0.002 0.000 0.344 106 C C 1.353 176.470 174.990 0.213 0.000 1.401 106 C CA -0.789 58.343 59.018 0.190 0.000 1.219 106 C CB 1.198 29.090 27.740 0.254 0.000 1.521 106 C HN 0.761 nan 8.230 nan 0.000 0.455 107 E N 0.584 120.883 120.200 0.164 0.000 2.051 107 E HA 0.079 4.430 4.350 0.002 0.000 0.189 107 E C 0.169 176.845 176.600 0.127 0.000 0.979 107 E CA 1.339 57.814 56.400 0.125 0.000 0.803 107 E CB 0.281 30.033 29.700 0.087 0.000 0.761 107 E HN 0.794 nan 8.360 nan 0.000 0.451 108 T N 1.298 115.919 114.554 0.112 0.000 2.840 108 T HA 0.362 4.713 4.350 0.002 0.000 0.287 108 T C -1.187 173.499 174.700 -0.022 0.000 0.991 108 T CA -0.617 61.469 62.100 -0.023 0.000 0.964 108 T CB 1.556 70.380 68.868 -0.074 0.000 0.954 108 T HN 0.055 nan 8.240 nan 0.000 0.438 109 L N 4.299 125.393 121.223 -0.215 0.000 2.255 109 L HA 0.606 4.947 4.340 0.002 0.000 0.289 109 L C -1.478 175.214 176.870 -0.297 0.000 1.046 109 L CA -0.703 53.964 54.840 -0.289 0.000 0.816 109 L CB 0.144 41.739 42.059 -0.775 0.000 1.197 109 L HN 0.641 nan 8.230 nan 0.000 0.427 110 W N 6.472 127.654 121.300 -0.197 0.000 2.351 110 W HA 0.573 5.234 4.660 0.002 0.000 0.311 110 W C -0.245 176.106 176.519 -0.279 0.000 1.168 110 W CA -0.412 56.810 57.345 -0.204 0.000 1.200 110 W CB 1.149 30.530 29.460 -0.132 0.000 1.221 110 W HN 0.330 nan 8.180 nan 0.000 0.519 111 M N 5.413 124.892 119.600 -0.202 0.000 2.046 111 M HA 0.375 4.856 4.480 0.002 0.000 0.309 111 M C -0.995 175.085 176.300 -0.367 0.000 0.935 111 M CA -0.365 54.531 55.300 -0.673 0.000 0.915 111 M CB 0.707 32.451 32.600 -1.426 0.000 1.474 111 M HN 0.138 nan 8.290 nan 0.000 0.415 112 L N 2.817 124.049 121.223 0.016 0.000 2.317 112 L HA 0.977 5.318 4.340 0.002 0.000 0.281 112 L C -0.130 176.953 176.870 0.355 0.000 1.024 112 L CA -0.726 54.211 54.840 0.162 0.000 0.810 112 L CB 1.581 43.705 42.059 0.109 0.000 1.240 112 L HN 0.728 nan 8.230 nan 0.000 0.427 113 A N 1.310 124.305 122.820 0.291 0.000 2.455 113 A HA 0.742 5.063 4.320 0.002 0.000 0.300 113 A C -0.349 177.338 177.584 0.172 0.000 1.040 113 A CA -0.549 51.616 52.037 0.213 0.000 0.697 113 A CB 1.832 20.981 19.000 0.248 0.000 1.265 113 A HN 0.676 nan 8.150 nan 0.000 0.407 114 T N 0.017 114.607 114.554 0.060 0.000 2.867 114 T HA 0.671 5.022 4.350 0.002 0.000 0.282 114 T C 1.068 175.859 174.700 0.152 0.000 1.000 114 T CA 0.516 62.676 62.100 0.101 0.000 1.042 114 T CB 1.209 70.087 68.868 0.016 0.000 0.973 114 T HN 2.601 nan 8.240 nan 0.000 0.465 115 G N 2.854 111.798 108.800 0.241 0.000 2.660 115 G HA2 -0.401 3.561 3.960 0.002 0.000 0.321 115 G HA3 -0.401 3.561 3.960 0.002 0.000 0.321 115 G C 1.126 176.195 174.900 0.283 0.000 1.246 115 G CA 1.439 46.685 45.100 0.242 0.000 1.000 115 G HN 1.883 nan 8.290 nan 0.000 0.550 116 T N -1.100 113.487 114.554 0.055 0.000 3.160 116 T HA 0.482 4.833 4.350 0.002 0.000 0.257 116 T C 2.042 176.848 174.700 0.176 0.000 1.147 116 T CA 1.402 63.436 62.100 -0.110 0.000 1.064 116 T CB 0.087 68.728 68.868 -0.379 0.000 0.949 116 T HN 1.754 nan 8.240 nan 0.000 0.526 117 A N 0.693 123.511 122.820 -0.004 0.000 2.261 117 A HA 0.391 4.712 4.320 0.002 0.000 0.208 117 A C 1.833 179.287 177.584 -0.215 0.000 1.223 117 A CA -0.119 51.699 52.037 -0.364 0.000 0.833 117 A CB -0.867 17.558 19.000 -0.959 0.000 0.830 117 A HN 0.532 nan 8.150 nan 0.000 0.483 118 I N -0.319 120.207 120.570 -0.073 0.000 2.676 118 I HA -0.034 4.137 4.170 0.002 0.000 0.259 118 I C 2.206 178.258 176.117 -0.107 0.000 1.194 118 I CA 1.073 62.301 61.300 -0.119 0.000 1.473 118 I CB -0.280 37.492 38.000 -0.380 0.000 1.096 118 I HN 0.282 nan 8.210 nan 0.000 0.443 119 G N 1.568 110.356 108.800 -0.021 0.000 2.599 119 G HA2 -0.263 3.698 3.960 0.002 0.000 0.219 119 G HA3 -0.263 3.698 3.960 0.002 0.000 0.219 119 G C -0.468 174.443 174.900 0.018 0.000 1.193 119 G CA 1.194 46.297 45.100 0.004 0.000 0.778 119 G HN 0.322 nan 8.290 nan 0.000 0.589 120 P HA -0.093 nan 4.420 nan 0.000 0.218 120 P C 1.167 178.528 177.300 0.102 0.000 1.148 120 P CA 0.974 64.136 63.100 0.103 0.000 0.822 120 P CB -0.114 31.710 31.700 0.206 0.000 0.784 121 Y N -0.721 119.658 120.300 0.131 0.000 2.242 121 Y HA -0.066 4.485 4.550 0.002 0.000 0.291 121 Y C 2.327 178.230 175.900 0.006 0.000 1.137 121 Y CA 0.428 58.552 58.100 0.040 0.000 1.181 121 Y CB -1.760 36.699 38.460 -0.002 0.000 0.989 121 Y HN -0.126 nan 8.280 nan 0.000 0.527 122 L N -1.182 120.110 121.223 0.114 0.000 2.083 122 L HA -0.221 4.120 4.340 0.002 0.000 0.209 122 L C 2.660 179.580 176.870 0.084 0.000 1.083 122 L CA 1.634 56.492 54.840 0.031 0.000 0.752 122 L CB -0.705 41.270 42.059 -0.140 0.000 0.899 122 L HN 0.190 nan 8.230 nan 0.000 0.433 123 S N 0.310 116.079 115.700 0.116 0.000 2.355 123 S HA -0.131 4.340 4.470 0.002 0.000 0.222 123 S C 1.986 176.689 174.600 0.172 0.000 1.031 123 S CA 1.083 59.378 58.200 0.158 0.000 0.993 123 S CB -0.154 63.188 63.200 0.238 0.000 0.859 123 S HN 0.281 nan 8.310 nan 0.000 0.453 124 I N 1.124 121.806 120.570 0.186 0.000 2.179 124 I HA -0.166 4.005 4.170 0.002 0.000 0.242 124 I C 2.180 178.424 176.117 0.211 0.000 1.088 124 I CA 1.173 62.593 61.300 0.200 0.000 1.357 124 I CB -0.300 37.805 38.000 0.175 0.000 1.051 124 I HN 0.305 nan 8.210 nan 0.000 0.409 125 L N -0.190 121.132 121.223 0.164 0.000 2.141 125 L HA -0.195 4.146 4.340 0.002 0.000 0.209 125 L C 2.566 179.605 176.870 0.281 0.000 1.094 125 L CA 1.180 56.126 54.840 0.177 0.000 0.763 125 L CB -0.523 41.549 42.059 0.021 0.000 0.908 125 L HN 0.302 nan 8.230 nan 0.000 0.437 126 Q N -1.254 118.676 119.800 0.217 0.000 2.119 126 Q HA -0.217 4.124 4.340 0.002 0.000 0.201 126 Q C 2.090 178.231 176.000 0.236 0.000 0.972 126 Q CA 1.415 57.341 55.803 0.205 0.000 0.847 126 Q CB -0.142 28.691 28.738 0.158 0.000 0.903 126 Q HN 0.399 nan 8.270 nan 0.000 0.433 127 Y N 0.517 120.863 120.300 0.077 0.000 2.200 127 Y HA -0.048 4.503 4.550 0.002 0.000 0.290 127 Y C 1.579 177.506 175.900 0.046 0.000 1.137 127 Y CA 1.442 59.563 58.100 0.034 0.000 1.163 127 Y CB -0.360 38.105 38.460 0.009 0.000 0.988 127 Y HN 0.251 nan 8.280 nan 0.000 0.518 128 G N 0.897 109.804 108.800 0.179 0.000 2.179 128 G HA2 -0.299 3.662 3.960 0.002 0.000 0.257 128 G HA3 -0.299 3.662 3.960 0.002 0.000 0.257 128 G C 0.101 174.991 174.900 -0.017 0.000 1.010 128 G CA 0.460 45.629 45.100 0.114 0.000 0.736 128 G HN 0.485 nan 8.290 nan 0.000 0.513 129 Q N -0.957 118.801 119.800 -0.070 0.000 2.248 129 Q HA 0.507 4.848 4.340 0.002 0.000 0.263 129 Q C 0.562 176.581 176.000 0.032 0.000 1.007 129 Q CA -0.344 55.390 55.803 -0.115 0.000 0.877 129 Q CB 1.191 29.735 28.738 -0.324 0.000 1.315 129 Q HN 0.202 nan 8.270 nan 0.000 0.454 130 D N -0.136 120.270 120.400 0.009 0.000 2.837 130 D HA -0.156 4.485 4.640 0.002 0.000 0.230 130 D C 0.070 176.441 176.300 0.119 0.000 1.152 130 D CA 1.094 55.116 54.000 0.037 0.000 0.736 130 D CB -0.828 40.012 40.800 0.067 0.000 1.084 130 D HN 0.372 nan 8.370 nan 0.000 0.429 131 V N -4.172 115.827 119.914 0.142 0.000 3.605 131 V HA 0.619 4.740 4.120 0.002 0.000 0.284 131 V C 2.271 178.461 176.094 0.161 0.000 1.386 131 V CA 0.697 63.177 62.300 0.299 0.000 1.053 131 V CB 0.139 32.169 31.823 0.346 0.000 0.857 131 V HN 0.252 nan 8.190 nan 0.000 0.436 132 A N 2.941 125.776 122.820 0.025 0.000 1.948 132 A HA -0.227 4.094 4.320 0.002 0.000 0.220 132 A C 2.359 179.892 177.584 -0.086 0.000 1.177 132 A CA 2.366 54.391 52.037 -0.021 0.000 0.636 132 A CB -0.612 18.358 19.000 -0.050 0.000 0.815 132 A HN 0.787 nan 8.150 nan 0.000 0.449 133 R N -1.668 118.687 120.500 -0.241 0.000 2.285 133 R HA 0.007 4.348 4.340 0.002 0.000 0.213 133 R C -0.706 175.325 176.300 -0.448 0.000 1.068 133 R CA 0.454 56.315 56.100 -0.398 0.000 1.004 133 R CB -0.433 29.536 30.300 -0.551 0.000 0.873 133 R HN 0.355 nan 8.270 nan 0.000 0.467 134 F N 1.732 121.673 119.950 -0.015 0.000 2.415 134 F HA 0.338 4.866 4.527 0.002 0.000 0.348 134 F C 1.414 177.199 175.800 -0.025 0.000 1.119 134 F CA -1.268 56.718 58.000 -0.024 0.000 1.069 134 F CB 1.829 40.806 39.000 -0.037 0.000 1.124 134 F HN -0.212 nan 8.300 nan 0.000 0.472 135 K N 2.188 122.668 120.400 0.134 0.000 2.057 135 K HA -0.049 4.272 4.320 0.002 0.000 0.206 135 K C -0.332 176.292 176.600 0.040 0.000 1.050 135 K CA 1.199 57.525 56.287 0.065 0.000 0.935 135 K CB 0.063 32.585 32.500 0.037 0.000 0.715 135 K HN 0.737 nan 8.250 nan 0.000 0.439 136 N N -0.213 118.495 118.700 0.014 0.000 2.269 136 N HA 0.372 5.114 4.740 0.002 0.000 0.304 136 N C -1.644 173.767 175.510 -0.166 0.000 1.072 136 N CA -0.644 52.351 53.050 -0.092 0.000 0.802 136 N CB 2.259 40.649 38.487 -0.161 0.000 1.348 136 N HN -0.087 nan 8.380 nan 0.000 0.484 137 L N 1.483 122.562 121.223 -0.240 0.000 2.362 137 L HA 0.685 5.026 4.340 0.002 0.000 0.275 137 L C -1.097 175.523 176.870 -0.417 0.000 0.998 137 L CA -1.064 53.563 54.840 -0.355 0.000 0.820 137 L CB 1.867 43.713 42.059 -0.355 0.000 1.270 137 L HN 0.220 nan 8.230 nan 0.000 0.415 138 V N 4.004 123.613 119.914 -0.507 0.000 2.443 138 V HA 0.390 4.512 4.120 0.002 0.000 0.293 138 V C -0.647 175.237 176.094 -0.349 0.000 1.021 138 V CA -0.485 61.512 62.300 -0.504 0.000 0.848 138 V CB 2.162 33.430 31.823 -0.926 0.000 0.998 138 V HN 0.454 nan 8.190 nan 0.000 0.424 139 L N 6.857 127.926 121.223 -0.257 0.000 2.280 139 L HA 0.692 5.033 4.340 0.002 0.000 0.287 139 L C -0.515 176.319 176.870 -0.060 0.000 1.023 139 L CA 0.022 54.740 54.840 -0.202 0.000 0.819 139 L CB 1.573 43.523 42.059 -0.181 0.000 1.212 139 L HN 0.459 nan 8.230 nan 0.000 0.420 140 V N 5.398 125.315 119.914 0.006 0.000 2.357 140 V HA 0.332 4.453 4.120 0.002 0.000 0.284 140 V C -0.424 175.776 176.094 0.178 0.000 1.018 140 V CA -0.555 61.807 62.300 0.104 0.000 0.841 140 V CB 1.152 33.060 31.823 0.142 0.000 0.991 140 V HN 0.757 nan 8.190 nan 0.000 0.437 141 H N 4.168 123.274 119.070 0.060 0.000 2.638 141 H HA 0.703 5.260 4.556 0.002 0.000 0.303 141 H C -0.185 175.179 175.328 0.060 0.000 1.034 141 H CA -0.607 55.489 56.048 0.079 0.000 1.225 141 H CB 1.174 30.986 29.762 0.082 0.000 1.394 141 H HN 0.791 nan 8.280 nan 0.000 0.477 142 A N 4.200 127.116 122.820 0.160 0.000 2.276 142 A HA 0.740 5.061 4.320 0.002 0.000 0.316 142 A C -0.713 176.821 177.584 -0.083 0.000 1.229 142 A CA 0.018 52.055 52.037 -0.000 0.000 0.851 142 A CB 0.735 19.749 19.000 0.023 0.000 1.165 142 A HN 0.782 nan 8.150 nan 0.000 0.513 143 A N 2.096 124.824 122.820 -0.154 0.000 2.564 143 A HA 0.727 5.048 4.320 0.002 0.000 0.288 143 A C 0.683 178.184 177.584 -0.138 0.000 1.164 143 A CA -0.662 51.295 52.037 -0.133 0.000 0.712 143 A CB 0.797 19.682 19.000 -0.192 0.000 1.303 143 A HN 0.760 nan 8.150 nan 0.000 0.418 144 R N -1.105 119.301 120.500 -0.158 0.000 2.080 144 R HA 0.180 4.521 4.340 0.002 0.000 0.222 144 R C -0.733 175.205 176.300 -0.602 0.000 1.107 144 R CA 1.228 57.089 56.100 -0.399 0.000 0.980 144 R CB -0.051 29.973 30.300 -0.459 0.000 0.879 144 R HN 0.562 nan 8.270 nan 0.000 0.439 145 F N -1.967 117.978 119.950 -0.008 0.000 2.588 145 F HA 0.381 4.909 4.527 0.001 0.000 0.314 145 F C 0.883 176.674 175.800 -0.015 0.000 1.069 145 F CA -0.923 57.075 58.000 -0.004 0.000 0.931 145 F CB 1.370 40.376 39.000 0.011 0.000 1.260 145 F HN -0.173 nan 8.300 nan 0.000 0.465 146 A N 1.397 124.336 122.820 0.200 0.000 1.978 146 A HA -0.060 4.261 4.320 0.002 0.000 0.220 146 A C 2.132 179.773 177.584 0.095 0.000 1.170 146 A CA 2.045 54.140 52.037 0.098 0.000 0.636 146 A CB -1.167 17.880 19.000 0.079 0.000 0.810 146 A HN 0.881 nan 8.150 nan 0.000 0.448 147 A N -0.361 122.536 122.820 0.129 0.000 2.125 147 A HA -0.120 4.201 4.320 0.002 0.000 0.219 147 A C 1.388 179.043 177.584 0.119 0.000 1.156 147 A CA 1.624 53.721 52.037 0.100 0.000 0.671 147 A CB -0.375 18.664 19.000 0.064 0.000 0.794 147 A HN 0.462 nan 8.150 nan 0.000 0.459 148 D N -0.453 120.030 120.400 0.138 0.000 2.349 148 D HA 0.092 4.733 4.640 0.002 0.000 0.215 148 D C 0.263 176.609 176.300 0.078 0.000 1.016 148 D CA 0.307 54.389 54.000 0.137 0.000 0.870 148 D CB -0.034 40.855 40.800 0.148 0.000 0.917 148 D HN 0.411 nan 8.370 nan 0.000 0.524 149 L N 1.365 122.594 121.223 0.011 0.000 2.423 149 L HA 0.128 4.469 4.340 0.002 0.000 0.249 149 L C 1.286 178.121 176.870 -0.059 0.000 1.276 149 L CA -0.216 54.616 54.840 -0.014 0.000 1.199 149 L CB 0.129 42.164 42.059 -0.039 0.000 1.407 149 L HN -0.205 nan 8.230 nan 0.000 0.410 150 S N -0.186 115.404 115.700 -0.183 0.000 2.453 150 S HA -0.078 4.393 4.470 0.002 0.000 0.231 150 S C 1.000 174.953 174.600 -1.079 0.000 1.005 150 S CA 0.928 58.603 58.200 -0.875 0.000 0.949 150 S CB -0.105 62.082 63.200 -1.688 0.000 0.774 150 S HN 0.536 nan 8.310 nan 0.000 0.510 151 Y N 0.930 120.928 120.300 -0.503 0.000 2.607 151 Y HA 0.410 4.962 4.550 0.002 0.000 0.266 151 Y C 1.364 177.175 175.900 -0.149 0.000 1.178 151 Y CA -0.516 57.361 58.100 -0.371 0.000 1.226 151 Y CB -0.306 37.928 38.460 -0.377 0.000 1.144 151 Y HN 0.121 nan 8.280 nan 0.000 0.528 152 L N 0.407 121.617 121.223 -0.022 0.000 2.042 152 L HA -0.183 4.158 4.340 0.002 0.000 0.210 152 L C -0.454 176.434 176.870 0.030 0.000 1.076 152 L CA 1.432 56.288 54.840 0.026 0.000 0.749 152 L CB -1.558 40.512 42.059 0.020 0.000 0.893 152 L HN 0.206 nan 8.230 nan 0.000 0.432 153 P HA -0.196 nan 4.420 nan 0.000 0.215 153 P C 1.765 179.105 177.300 0.067 0.000 1.153 153 P CA 1.082 64.208 63.100 0.043 0.000 0.853 153 P CB 0.041 31.770 31.700 0.049 0.000 0.788 154 L N -1.429 119.849 121.223 0.091 0.000 2.083 154 L HA -0.097 4.245 4.340 0.002 0.000 0.209 154 L C 2.252 179.182 176.870 0.099 0.000 1.083 154 L CA 1.890 56.804 54.840 0.123 0.000 0.752 154 L CB -1.122 41.060 42.059 0.205 0.000 0.899 154 L HN -0.102 nan 8.230 nan 0.000 0.433 155 M N -1.586 118.065 119.600 0.085 0.000 2.159 155 M HA -0.189 4.292 4.480 0.002 0.000 0.263 155 M C 2.072 178.405 176.300 0.054 0.000 1.063 155 M CA 1.479 56.815 55.300 0.060 0.000 1.110 155 M CB -0.419 32.215 32.600 0.056 0.000 1.374 155 M HN 0.373 nan 8.290 nan 0.000 0.411 156 L N 0.690 121.946 121.223 0.055 0.000 2.056 156 L HA -0.144 4.197 4.340 0.002 0.000 0.207 156 L C 2.227 179.134 176.870 0.060 0.000 1.078 156 L CA 1.906 56.776 54.840 0.049 0.000 0.749 156 L CB -0.620 41.465 42.059 0.044 0.000 0.901 156 L HN 0.221 nan 8.230 nan 0.000 0.433 157 E N -0.333 119.909 120.200 0.070 0.000 2.072 157 E HA -0.199 4.152 4.350 0.002 0.000 0.191 157 E C 2.292 178.953 176.600 0.101 0.000 0.985 157 E CA 1.484 57.929 56.400 0.076 0.000 0.801 157 E CB -0.268 29.478 29.700 0.078 0.000 0.750 157 E HN 0.534 nan 8.360 nan 0.000 0.452 158 L N 0.727 122.023 121.223 0.123 0.000 2.046 158 L HA -0.215 4.126 4.340 0.002 0.000 0.208 158 L C 2.858 179.861 176.870 0.221 0.000 1.077 158 L CA 1.238 56.198 54.840 0.201 0.000 0.747 158 L CB -0.414 41.733 42.059 0.146 0.000 0.896 158 L HN 0.156 nan 8.230 nan 0.000 0.432 159 Q N -0.186 119.679 119.800 0.109 0.000 2.084 159 Q HA -0.259 4.082 4.340 0.002 0.000 0.202 159 Q C 2.244 178.307 176.000 0.104 0.000 0.978 159 Q CA 1.629 57.481 55.803 0.082 0.000 0.844 159 Q CB 0.061 28.819 28.738 0.033 0.000 0.898 159 Q HN 0.533 nan 8.270 nan 0.000 0.426 160 Q N -0.065 119.786 119.800 0.085 0.000 2.050 160 Q HA -0.214 4.127 4.340 0.002 0.000 0.202 160 Q C 2.146 178.185 176.000 0.065 0.000 0.980 160 Q CA 1.823 57.663 55.803 0.063 0.000 0.840 160 Q CB -0.207 28.559 28.738 0.046 0.000 0.898 160 Q HN 0.414 nan 8.270 nan 0.000 0.424 161 R N -0.755 119.790 120.500 0.075 0.000 2.189 161 R HA -0.115 4.226 4.340 0.002 0.000 0.218 161 R C 1.145 177.410 176.300 -0.060 0.000 1.074 161 R CA 1.195 57.294 56.100 -0.000 0.000 0.991 161 R CB -0.328 29.951 30.300 -0.036 0.000 0.883 161 R HN 0.235 nan 8.270 nan 0.000 0.457 162 Y N 1.691 121.988 120.300 -0.004 0.000 2.578 162 Y HA 0.070 4.621 4.550 0.002 0.000 0.297 162 Y C 0.047 175.939 175.900 -0.013 0.000 1.176 162 Y CA 0.788 58.882 58.100 -0.010 0.000 1.315 162 Y CB 0.118 38.569 38.460 -0.015 0.000 1.031 162 Y HN 0.210 nan 8.280 nan 0.000 0.524 163 E N -0.579 119.674 120.200 0.088 0.000 2.539 163 E HA -0.321 4.030 4.350 0.002 0.000 0.253 163 E C 1.380 178.008 176.600 0.047 0.000 1.145 163 E CA 0.394 56.820 56.400 0.044 0.000 0.738 163 E CB -1.582 28.125 29.700 0.012 0.000 1.308 163 E HN 0.738 nan 8.360 nan 0.000 0.409 164 G N -0.025 108.811 108.800 0.059 0.000 2.238 164 G HA2 -0.383 3.578 3.960 0.002 0.000 0.217 164 G HA3 -0.383 3.578 3.960 0.002 0.000 0.217 164 G C 0.733 175.645 174.900 0.020 0.000 0.996 164 G CA 0.600 45.717 45.100 0.027 0.000 0.632 164 G HN 0.315 nan 8.290 nan 0.000 0.503 165 K N -0.240 120.198 120.400 0.063 0.000 2.097 165 K HA 0.130 4.451 4.320 0.002 0.000 0.206 165 K C 1.069 177.643 176.600 -0.043 0.000 1.049 165 K CA 1.178 57.494 56.287 0.048 0.000 0.933 165 K CB -0.105 32.483 32.500 0.147 0.000 0.717 165 K HN 0.462 nan 8.250 nan 0.000 0.442 166 L N 1.788 122.975 121.223 -0.059 0.000 2.289 166 L HA 0.304 4.645 4.340 0.002 0.000 0.285 166 L C -1.100 175.681 176.870 -0.148 0.000 1.049 166 L CA -0.231 54.482 54.840 -0.213 0.000 0.804 166 L CB 1.387 43.221 42.059 -0.375 0.000 1.195 166 L HN 0.004 nan 8.230 nan 0.000 0.428 167 R N 6.113 126.497 120.500 -0.194 0.000 2.437 167 R HA 0.605 4.946 4.340 0.002 0.000 0.310 167 R C -1.133 175.077 176.300 -0.150 0.000 0.955 167 R CA -0.841 55.167 56.100 -0.153 0.000 0.851 167 R CB 1.687 31.878 30.300 -0.182 0.000 1.161 167 R HN 0.502 nan 8.270 nan 0.000 0.446 168 I N 2.871 123.389 120.570 -0.086 0.000 2.354 168 I HA 0.248 4.419 4.170 0.002 0.000 0.292 168 I C -0.243 175.862 176.117 -0.020 0.000 0.989 168 I CA -0.649 60.620 61.300 -0.052 0.000 1.188 168 I CB 1.562 39.552 38.000 -0.017 0.000 1.342 168 I HN 0.522 nan 8.210 nan 0.000 0.457 169 Q N 4.898 124.700 119.800 0.004 0.000 2.310 169 Q HA 0.451 4.792 4.340 0.002 0.000 0.270 169 Q C -0.661 175.375 176.000 0.059 0.000 1.025 169 Q CA -0.552 55.271 55.803 0.032 0.000 0.772 169 Q CB 1.697 30.463 28.738 0.047 0.000 1.253 169 Q HN 0.801 nan 8.270 nan 0.000 0.450 170 T N -0.019 114.563 114.554 0.047 0.000 2.907 170 T HA 0.819 5.170 4.350 0.002 0.000 0.284 170 T C -0.423 174.289 174.700 0.021 0.000 1.004 170 T CA -0.661 61.463 62.100 0.039 0.000 1.063 170 T CB 1.238 70.119 68.868 0.022 0.000 0.992 170 T HN 0.324 nan 8.240 nan 0.000 0.483 171 V N 2.618 122.532 119.914 -0.001 0.000 2.577 171 V HA 0.640 4.761 4.120 0.002 0.000 0.303 171 V C -0.292 175.774 176.094 -0.047 0.000 1.042 171 V CA -0.915 61.378 62.300 -0.012 0.000 0.872 171 V CB 1.762 33.586 31.823 0.001 0.000 0.998 171 V HN 1.079 nan 8.190 nan 0.000 0.423 172 V N 1.595 121.482 119.914 -0.046 0.000 2.588 172 V HA 0.619 4.740 4.120 0.002 0.000 0.304 172 V C 0.659 176.700 176.094 -0.088 0.000 1.042 172 V CA 0.215 62.472 62.300 -0.072 0.000 0.877 172 V CB 1.549 33.349 31.823 -0.037 0.000 0.996 172 V HN 0.842 nan 8.190 nan 0.000 0.425 173 S N 3.325 118.941 115.700 -0.141 0.000 2.458 173 S HA 0.089 4.560 4.470 0.002 0.000 0.223 173 S C 1.523 176.039 174.600 -0.140 0.000 1.019 173 S CA 0.416 58.538 58.200 -0.129 0.000 0.937 173 S CB -0.253 62.864 63.200 -0.138 0.000 0.788 173 S HN 0.805 nan 8.310 nan 0.000 0.511 174 R N 1.312 121.681 120.500 -0.217 0.000 2.308 174 R HA 0.319 4.660 4.340 0.002 0.000 0.202 174 R C 0.535 176.813 176.300 -0.037 0.000 0.898 174 R CA 0.403 56.389 56.100 -0.190 0.000 1.046 174 R CB 0.356 30.377 30.300 -0.465 0.000 1.026 174 R HN 0.757 nan 8.270 nan 0.000 0.512 175 E N -0.550 119.646 120.200 -0.007 0.000 2.460 175 E HA 0.286 4.638 4.350 0.002 0.000 0.277 175 E C -1.280 175.339 176.600 0.032 0.000 1.010 175 E CA -1.016 55.416 56.400 0.055 0.000 0.838 175 E CB 1.027 30.808 29.700 0.136 0.000 1.448 175 E HN -0.192 nan 8.360 nan 0.000 0.462 176 N N 0.405 119.128 118.700 0.038 0.000 2.479 176 N HA 0.369 5.110 4.740 0.002 0.000 0.261 176 N C -1.390 174.139 175.510 0.031 0.000 0.979 176 N CA -0.347 52.719 53.050 0.027 0.000 0.930 176 N CB 2.128 40.628 38.487 0.022 0.000 1.172 176 N HN 0.258 nan 8.380 nan 0.000 0.499 177 V N 3.511 123.441 119.914 0.028 0.000 2.588 177 V HA 0.404 4.525 4.120 0.002 0.000 0.304 177 V C -2.261 173.847 176.094 0.023 0.000 1.042 177 V CA -2.007 60.311 62.300 0.030 0.000 0.877 177 V CB 2.344 34.187 31.823 0.034 0.000 0.996 177 V HN 0.442 nan 8.190 nan 0.000 0.425 178 P HA 0.243 nan 4.420 nan 0.000 0.267 178 P C 0.920 178.231 177.300 0.018 0.000 1.209 178 P CA 1.194 64.305 63.100 0.018 0.000 0.763 178 P CB 0.604 32.315 31.700 0.018 0.000 0.816 179 G N 1.488 110.298 108.800 0.017 0.000 2.157 179 G HA2 -0.201 3.760 3.960 0.002 0.000 0.248 179 G HA3 -0.201 3.760 3.960 0.002 0.000 0.248 179 G C 0.240 175.150 174.900 0.017 0.000 0.979 179 G CA 0.184 45.294 45.100 0.017 0.000 0.650 179 G HN 0.785 nan 8.290 nan 0.000 0.529 180 S N -0.551 115.159 115.700 0.017 0.000 2.526 180 S HA 0.766 5.237 4.470 0.002 0.000 0.293 180 S C 0.172 174.780 174.600 0.012 0.000 1.092 180 S CA -0.751 57.458 58.200 0.015 0.000 0.980 180 S CB 1.107 64.315 63.200 0.013 0.000 1.048 180 S HN 0.529 nan 8.310 nan 0.000 0.483 181 L N 3.332 124.562 121.223 0.012 0.000 2.397 181 L HA 0.362 4.703 4.340 0.002 0.000 0.271 181 L C 0.279 177.148 176.870 -0.002 0.000 1.148 181 L CA -0.172 54.673 54.840 0.008 0.000 0.825 181 L CB 1.330 43.398 42.059 0.014 0.000 1.117 181 L HN 0.611 nan 8.230 nan 0.000 0.456 182 T N 2.275 116.826 114.554 -0.005 0.000 2.795 182 T HA 0.701 5.052 4.350 0.002 0.000 0.282 182 T C 0.298 174.985 174.700 -0.021 0.000 0.980 182 T CA 0.050 62.141 62.100 -0.015 0.000 1.012 182 T CB 1.605 70.467 68.868 -0.010 0.000 0.936 182 T HN 0.962 nan 8.240 nan 0.000 0.457 183 G N 2.767 111.547 108.800 -0.034 0.000 2.278 183 G HA2 0.177 4.138 3.960 0.002 0.000 0.265 183 G HA3 0.177 4.138 3.960 0.002 0.000 0.265 183 G C -1.644 173.229 174.900 -0.045 0.000 1.329 183 G CA -1.060 44.017 45.100 -0.038 0.000 1.017 183 G HN 0.688 nan 8.290 nan 0.000 0.472 184 R N -0.869 119.606 120.500 -0.042 0.000 2.711 184 R HA 0.605 4.946 4.340 0.002 0.000 0.284 184 R C 1.347 177.622 176.300 -0.043 0.000 0.968 184 R CA -0.602 55.471 56.100 -0.045 0.000 0.924 184 R CB 2.142 32.413 30.300 -0.048 0.000 1.162 184 R HN 0.304 nan 8.270 nan 0.000 0.465 185 V N 3.755 123.644 119.914 -0.042 0.000 2.255 185 V HA -0.180 3.941 4.120 0.002 0.000 0.247 185 V C -1.224 174.831 176.094 -0.065 0.000 1.051 185 V CA 1.846 64.119 62.300 -0.045 0.000 1.018 185 V CB -0.918 30.882 31.823 -0.038 0.000 0.641 185 V HN 0.725 nan 8.190 nan 0.000 0.445 186 P HA -0.146 nan 4.420 nan 0.000 0.215 186 P C 1.679 178.937 177.300 -0.070 0.000 1.157 186 P CA 2.110 65.164 63.100 -0.077 0.000 0.868 186 P CB -0.219 31.437 31.700 -0.073 0.000 0.788 187 A N -0.587 122.199 122.820 -0.057 0.000 1.940 187 A HA -0.160 4.161 4.320 0.002 0.000 0.219 187 A C 2.202 179.757 177.584 -0.049 0.000 1.176 187 A CA 1.499 53.507 52.037 -0.049 0.000 0.631 187 A CB -1.690 17.285 19.000 -0.040 0.000 0.814 187 A HN 0.142 nan 8.150 nan 0.000 0.446 188 L N -0.836 120.358 121.223 -0.049 0.000 2.313 188 L HA -0.038 4.303 4.340 0.002 0.000 0.214 188 L C 2.287 179.119 176.870 -0.062 0.000 1.119 188 L CA 0.449 55.263 54.840 -0.043 0.000 0.809 188 L CB -0.335 41.707 42.059 -0.029 0.000 0.933 188 L HN 0.375 nan 8.230 nan 0.000 0.449 189 I N -0.528 119.986 120.570 -0.092 0.000 2.193 189 I HA -0.226 3.945 4.170 0.002 0.000 0.240 189 I C 2.720 178.773 176.117 -0.107 0.000 1.084 189 I CA 1.045 62.263 61.300 -0.136 0.000 1.365 189 I CB -0.299 37.595 38.000 -0.178 0.000 1.064 189 I HN 0.267 nan 8.210 nan 0.000 0.410 190 E N 1.819 121.966 120.200 -0.088 0.000 2.130 190 E HA -0.263 4.088 4.350 0.002 0.000 0.196 190 E C 1.325 177.892 176.600 -0.055 0.000 0.998 190 E CA 1.770 58.128 56.400 -0.070 0.000 0.806 190 E CB -0.271 29.393 29.700 -0.060 0.000 0.738 190 E HN 0.573 nan 8.360 nan 0.000 0.459 191 N N -0.918 117.753 118.700 -0.047 0.000 2.322 191 N HA 0.044 4.785 4.740 0.002 0.000 0.194 191 N C 1.171 176.664 175.510 -0.029 0.000 1.126 191 N CA 1.048 54.078 53.050 -0.034 0.000 0.845 191 N CB 0.281 38.752 38.487 -0.027 0.000 0.976 191 N HN 0.188 nan 8.380 nan 0.000 0.475 192 G N 0.226 109.005 108.800 -0.036 0.000 2.184 192 G HA2 -0.346 3.615 3.960 0.002 0.000 0.264 192 G HA3 -0.346 3.615 3.960 0.002 0.000 0.264 192 G C 0.888 175.784 174.900 -0.007 0.000 0.975 192 G CA 0.513 45.599 45.100 -0.024 0.000 0.642 192 G HN 0.405 nan 8.290 nan 0.000 0.536 193 E N -0.430 119.764 120.200 -0.009 0.000 2.077 193 E HA -0.071 4.280 4.350 0.002 0.000 0.193 193 E C 2.583 179.197 176.600 0.024 0.000 0.989 193 E CA 1.371 57.774 56.400 0.005 0.000 0.800 193 E CB -0.159 29.540 29.700 -0.002 0.000 0.746 193 E HN 0.553 nan 8.360 nan 0.000 0.452 194 L N 1.785 123.019 121.223 0.018 0.000 2.017 194 L HA -0.175 4.166 4.340 0.002 0.000 0.208 194 L C 1.962 178.911 176.870 0.133 0.000 1.073 194 L CA 1.866 56.742 54.840 0.060 0.000 0.745 194 L CB -0.330 41.739 42.059 0.017 0.000 0.894 194 L HN 0.010 nan 8.230 nan 0.000 0.432 195 E N -0.636 119.623 120.200 0.098 0.000 2.106 195 E HA -0.259 4.092 4.350 0.002 0.000 0.192 195 E C 2.143 178.818 176.600 0.125 0.000 0.984 195 E CA 1.276 57.779 56.400 0.171 0.000 0.806 195 E CB -0.138 29.612 29.700 0.084 0.000 0.750 195 E HN 0.461 nan 8.360 nan 0.000 0.458 196 K N 0.770 121.212 120.400 0.070 0.000 2.026 196 K HA -0.149 4.172 4.320 0.002 0.000 0.208 196 K C 2.124 178.754 176.600 0.050 0.000 1.048 196 K CA 1.272 57.589 56.287 0.049 0.000 0.929 196 K CB -0.110 32.408 32.500 0.029 0.000 0.713 196 K HN 0.090 nan 8.250 nan 0.000 0.439 197 A N 0.620 123.473 122.820 0.055 0.000 1.877 197 A HA -0.095 4.226 4.320 0.002 0.000 0.216 197 A C 2.238 179.849 177.584 0.045 0.000 1.186 197 A CA 1.648 53.713 52.037 0.046 0.000 0.620 197 A CB -0.619 18.410 19.000 0.048 0.000 0.822 197 A HN 0.184 nan 8.150 nan 0.000 0.443 198 V N -0.902 119.058 119.914 0.076 0.000 2.427 198 V HA 0.102 4.223 4.120 0.002 0.000 0.248 198 V C 2.053 178.147 176.094 -0.000 0.000 1.051 198 V CA 1.692 64.011 62.300 0.032 0.000 1.048 198 V CB -1.239 30.622 31.823 0.063 0.000 0.666 198 V HN 1.256 nan 8.190 nan 0.000 0.456 199 G N -0.261 108.564 108.800 0.041 0.000 2.141 199 G HA2 -0.208 3.753 3.960 0.002 0.000 0.231 199 G HA3 -0.208 3.753 3.960 0.002 0.000 0.231 199 G C -0.214 174.705 174.900 0.030 0.000 0.984 199 G CA 0.216 45.332 45.100 0.026 0.000 0.660 199 G HN 0.440 nan 8.290 nan 0.000 0.525 200 L N 0.517 121.785 121.223 0.076 0.000 2.434 200 L HA 0.600 4.941 4.340 0.002 0.000 0.260 200 L C -2.258 174.789 176.870 0.295 0.000 0.983 200 L CA -2.443 52.462 54.840 0.108 0.000 0.820 200 L CB 2.884 44.927 42.059 -0.028 0.000 1.361 200 L HN -0.081 nan 8.230 nan 0.000 0.410 201 P HA 0.195 nan 4.420 nan 0.000 0.277 201 P C -1.244 176.257 177.300 0.336 0.000 1.240 201 P CA -0.555 62.679 63.100 0.222 0.000 0.798 201 P CB 1.444 33.211 31.700 0.112 0.000 0.979 202 M N 3.189 122.814 119.600 0.041 0.000 2.036 202 M HA 0.296 4.777 4.480 0.002 0.000 0.337 202 M C -1.454 174.752 176.300 -0.157 0.000 1.012 202 M CA -0.190 54.974 55.300 -0.227 0.000 0.962 202 M CB 0.226 32.297 32.600 -0.882 0.000 1.423 202 M HN 0.359 nan 8.290 nan 0.000 0.405 203 D N 2.578 122.941 120.400 -0.062 0.000 2.615 203 D HA 0.219 4.860 4.640 0.002 0.000 0.267 203 D C -0.076 176.167 176.300 -0.096 0.000 1.236 203 D CA -0.827 53.120 54.000 -0.088 0.000 0.839 203 D CB 0.810 41.584 40.800 -0.044 0.000 1.380 203 D HN 0.537 nan 8.370 nan 0.000 0.433 204 K N -0.488 119.801 120.400 -0.185 0.000 2.288 204 K HA -0.028 4.293 4.320 0.002 0.000 0.201 204 K C 0.630 177.204 176.600 -0.044 0.000 1.048 204 K CA 0.995 57.087 56.287 -0.325 0.000 0.956 204 K CB -0.002 32.191 32.500 -0.510 0.000 0.746 204 K HN 0.261 nan 8.250 nan 0.000 0.461 205 E N 0.986 121.186 120.200 -0.001 0.000 2.112 205 E HA -0.091 4.260 4.350 0.002 0.000 0.190 205 E C 1.869 178.521 176.600 0.086 0.000 0.979 205 E CA 1.942 58.373 56.400 0.052 0.000 0.814 205 E CB 0.101 29.822 29.700 0.035 0.000 0.762 205 E HN 0.636 nan 8.360 nan 0.000 0.460 206 T N -3.622 110.988 114.554 0.094 0.000 2.969 206 T HA 0.269 4.620 4.350 0.002 0.000 0.250 206 T C 0.897 175.702 174.700 0.175 0.000 1.021 206 T CA -0.362 61.811 62.100 0.122 0.000 1.003 206 T CB 0.362 69.300 68.868 0.116 0.000 1.040 206 T HN -0.128 nan 8.240 nan 0.000 0.492 207 S N 0.634 116.451 115.700 0.195 0.000 2.578 207 S HA 0.653 5.124 4.470 0.002 0.000 0.301 207 S C -1.310 173.464 174.600 0.290 0.000 1.091 207 S CA -0.688 57.675 58.200 0.272 0.000 1.032 207 S CB 1.571 64.936 63.200 0.276 0.000 1.064 207 S HN 0.604 nan 8.310 nan 0.000 0.508 208 H N 0.078 119.260 119.070 0.187 0.000 2.622 208 H HA 0.704 5.261 4.556 0.002 0.000 0.363 208 H C -1.459 173.950 175.328 0.135 0.000 1.151 208 H CA -0.499 55.623 56.048 0.123 0.000 1.184 208 H CB 1.078 30.864 29.762 0.040 0.000 1.643 208 H HN 0.337 nan 8.280 nan 0.000 0.531 209 V N 5.963 125.703 119.914 -0.290 0.000 2.444 209 V HA 0.290 4.411 4.120 0.002 0.000 0.294 209 V C -0.226 175.824 176.094 -0.073 0.000 1.022 209 V CA -0.630 61.614 62.300 -0.094 0.000 0.850 209 V CB 1.290 33.027 31.823 -0.144 0.000 0.992 209 V HN 0.775 nan 8.190 nan 0.000 0.426 210 M N 5.740 125.391 119.600 0.085 0.000 2.318 210 M HA 0.646 5.127 4.480 0.002 0.000 0.347 210 M C -1.341 175.192 176.300 0.387 0.000 1.175 210 M CA -0.440 55.008 55.300 0.246 0.000 1.075 210 M CB 1.510 34.204 32.600 0.158 0.000 1.614 210 M HN 0.393 nan 8.290 nan 0.000 0.456 211 L N 2.790 124.317 121.223 0.507 0.000 2.409 211 L HA 0.581 4.922 4.340 0.002 0.000 0.272 211 L C -1.168 175.804 176.870 0.170 0.000 0.980 211 L CA -0.209 54.806 54.840 0.291 0.000 0.826 211 L CB 2.102 44.222 42.059 0.102 0.000 1.268 211 L HN 0.754 nan 8.230 nan 0.000 0.407 212 C N 2.415 121.719 119.300 0.007 0.000 2.608 212 C HA 0.952 5.413 4.460 0.002 0.000 0.325 212 C C 0.591 175.303 174.990 -0.462 0.000 1.147 212 C CA 0.762 59.547 59.018 -0.389 0.000 1.359 212 C CB 0.445 27.875 27.740 -0.516 0.000 1.912 212 C HN 1.158 nan 8.230 nan 0.000 0.466 213 G N 4.719 113.121 108.800 -0.663 0.000 2.390 213 G HA2 -0.047 3.914 3.960 0.002 0.000 0.202 213 G HA3 -0.047 3.914 3.960 0.002 0.000 0.202 213 G C -0.450 174.098 174.900 -0.587 0.000 1.210 213 G CA -0.071 44.617 45.100 -0.686 0.000 1.271 213 G HN 0.954 nan 8.290 nan 0.000 0.543 214 N N 3.134 121.519 118.700 -0.525 0.000 2.411 214 N HA 0.203 4.944 4.740 0.002 0.000 0.261 214 N C -0.698 174.354 175.510 -0.764 0.000 1.248 214 N CA -0.531 52.030 53.050 -0.816 0.000 0.885 214 N CB 1.603 39.907 38.487 -0.305 0.000 1.062 214 N HN 0.176 nan 8.380 nan 0.000 0.471 215 P HA -0.163 nan 4.420 nan 0.000 0.220 215 P C 1.093 178.079 177.300 -0.523 0.000 1.148 215 P CA 1.093 63.697 63.100 -0.827 0.000 0.803 215 P CB 0.336 31.634 31.700 -0.670 0.000 0.782 216 Q N -0.675 118.899 119.800 -0.376 0.000 2.046 216 Q HA -0.135 4.206 4.340 0.002 0.000 0.200 216 Q C 2.147 178.024 176.000 -0.206 0.000 0.975 216 Q CA 1.265 56.935 55.803 -0.222 0.000 0.836 216 Q CB -0.491 28.168 28.738 -0.131 0.000 0.896 216 Q HN 0.011 nan 8.270 nan 0.000 0.428 217 M N 0.611 120.081 119.600 -0.218 0.000 2.080 217 M HA -0.148 4.333 4.480 0.002 0.000 0.260 217 M C 1.996 178.182 176.300 -0.191 0.000 1.068 217 M CA 1.388 56.585 55.300 -0.173 0.000 1.109 217 M CB -0.582 31.929 32.600 -0.148 0.000 1.342 217 M HN 0.207 nan 8.290 nan 0.000 0.405 218 V N 0.736 120.479 119.914 -0.284 0.000 2.261 218 V HA -0.279 3.842 4.120 0.002 0.000 0.246 218 V C 2.665 178.641 176.094 -0.196 0.000 1.047 218 V CA 2.328 64.467 62.300 -0.267 0.000 1.015 218 V CB -1.017 30.537 31.823 -0.447 0.000 0.642 218 V HN 0.548 nan 8.190 nan 0.000 0.446 219 R N 0.325 120.682 120.500 -0.238 0.000 2.082 219 R HA -0.216 4.125 4.340 0.002 0.000 0.234 219 R C 2.049 178.292 176.300 -0.094 0.000 1.136 219 R CA 2.433 58.455 56.100 -0.131 0.000 0.935 219 R CB -0.607 29.616 30.300 -0.129 0.000 0.842 219 R HN 0.485 nan 8.270 nan 0.000 0.430 220 D N -0.168 120.170 120.400 -0.104 0.000 2.133 220 D HA -0.137 4.504 4.640 0.002 0.000 0.195 220 D C 1.862 178.114 176.300 -0.079 0.000 0.997 220 D CA 2.042 55.993 54.000 -0.082 0.000 0.840 220 D CB -0.523 40.229 40.800 -0.082 0.000 0.947 220 D HN 0.352 nan 8.370 nan 0.000 0.452 221 T N 0.843 115.343 114.554 -0.091 0.000 2.777 221 T HA -0.128 4.223 4.350 0.002 0.000 0.266 221 T C 1.954 176.606 174.700 -0.080 0.000 1.040 221 T CA 0.936 62.981 62.100 -0.091 0.000 1.141 221 T CB -0.192 68.618 68.868 -0.096 0.000 0.868 221 T HN 0.243 nan 8.240 nan 0.000 0.444 222 Q N 0.551 120.313 119.800 -0.064 0.000 2.096 222 Q HA -0.216 4.125 4.340 0.002 0.000 0.204 222 Q C 2.492 178.470 176.000 -0.037 0.000 0.982 222 Q CA 1.551 57.330 55.803 -0.040 0.000 0.850 222 Q CB -0.211 28.519 28.738 -0.013 0.000 0.901 222 Q HN 0.461 nan 8.270 nan 0.000 0.422 223 Q N 0.934 120.709 119.800 -0.041 0.000 2.050 223 Q HA -0.183 4.158 4.340 0.002 0.000 0.202 223 Q C 1.923 177.896 176.000 -0.044 0.000 0.980 223 Q CA 1.206 56.987 55.803 -0.036 0.000 0.840 223 Q CB -0.290 28.426 28.738 -0.036 0.000 0.898 223 Q HN 0.352 nan 8.270 nan 0.000 0.424 224 L N -0.306 120.883 121.223 -0.057 0.000 2.017 224 L HA -0.105 4.236 4.340 0.002 0.000 0.208 224 L C 1.957 178.784 176.870 -0.073 0.000 1.073 224 L CA 1.773 56.574 54.840 -0.065 0.000 0.745 224 L CB -0.503 41.510 42.059 -0.077 0.000 0.894 224 L HN 0.396 nan 8.230 nan 0.000 0.432 225 L N -0.648 120.525 121.223 -0.083 0.000 2.109 225 L HA -0.173 4.168 4.340 0.002 0.000 0.207 225 L C 2.650 179.475 176.870 -0.075 0.000 1.086 225 L CA 1.370 56.151 54.840 -0.099 0.000 0.760 225 L CB -0.557 41.431 42.059 -0.118 0.000 0.910 225 L HN 0.355 nan 8.230 nan 0.000 0.437 226 K N 0.709 121.081 120.400 -0.046 0.000 1.978 226 K HA -0.218 4.103 4.320 0.002 0.000 0.214 226 K C 1.921 178.502 176.600 -0.031 0.000 1.049 226 K CA 1.805 58.077 56.287 -0.024 0.000 0.939 226 K CB -0.027 32.468 32.500 -0.009 0.000 0.721 226 K HN 0.280 nan 8.250 nan 0.000 0.441 227 E N -0.843 119.337 120.200 -0.033 0.000 2.153 227 E HA -0.131 4.220 4.350 0.002 0.000 0.194 227 E C 1.686 178.263 176.600 -0.037 0.000 0.988 227 E CA 1.365 57.746 56.400 -0.031 0.000 0.811 227 E CB 0.127 29.809 29.700 -0.030 0.000 0.746 227 E HN 0.311 nan 8.360 nan 0.000 0.466 228 T N -0.636 113.888 114.554 -0.050 0.000 3.023 228 T HA 0.139 4.490 4.350 0.002 0.000 0.249 228 T C 1.246 175.907 174.700 -0.065 0.000 1.050 228 T CA 0.186 62.252 62.100 -0.056 0.000 1.088 228 T CB 0.381 69.211 68.868 -0.063 0.000 0.946 228 T HN -0.015 nan 8.240 nan 0.000 0.480 229 R N 0.361 120.813 120.500 -0.080 0.000 2.566 229 R HA 0.217 4.559 4.340 0.002 0.000 0.388 229 R C -0.239 175.991 176.300 -0.116 0.000 0.989 229 R CA -0.040 55.999 56.100 -0.102 0.000 1.164 229 R CB 0.626 30.847 30.300 -0.132 0.000 1.459 229 R HN 0.085 nan 8.270 nan 0.000 0.553 230 Q N 0.203 119.954 119.800 -0.080 0.000 2.461 230 Q HA -0.174 4.167 4.340 0.002 0.000 0.273 230 Q C -0.603 175.341 176.000 -0.093 0.000 1.163 230 Q CA 1.158 56.925 55.803 -0.060 0.000 0.929 230 Q CB -1.682 27.029 28.738 -0.045 0.000 1.334 230 Q HN 0.425 nan 8.270 nan 0.000 0.499 231 M N 0.127 119.658 119.600 -0.116 0.000 2.318 231 M HA 0.488 4.969 4.480 0.002 0.000 0.347 231 M C 0.502 176.880 176.300 0.130 0.000 1.175 231 M CA -0.057 55.182 55.300 -0.102 0.000 1.075 231 M CB 1.557 34.049 32.600 -0.180 0.000 1.614 231 M HN 0.243 nan 8.290 nan 0.000 0.456 232 T N -0.840 113.938 114.554 0.374 0.000 2.916 232 T HA 0.504 4.855 4.350 0.002 0.000 0.292 232 T C -0.510 174.280 174.700 0.151 0.000 1.064 232 T CA -1.316 60.902 62.100 0.196 0.000 1.011 232 T CB 1.401 70.367 68.868 0.163 0.000 1.152 232 T HN 0.548 nan 8.240 nan 0.000 0.510 233 K N 1.589 122.048 120.400 0.098 0.000 2.412 233 K HA 0.108 4.429 4.320 0.002 0.000 0.281 233 K C -0.164 176.510 176.600 0.123 0.000 1.027 233 K CA -0.314 56.034 56.287 0.102 0.000 0.989 233 K CB 0.073 32.616 32.500 0.071 0.000 0.935 233 K HN 0.684 nan 8.250 nan 0.000 0.475 234 H N 3.267 122.382 119.070 0.074 0.000 2.722 234 H HA 0.292 4.849 4.556 0.002 0.000 0.328 234 H C -0.900 174.461 175.328 0.056 0.000 1.067 234 H CA 0.049 56.146 56.048 0.082 0.000 1.447 234 H CB 0.358 30.255 29.762 0.226 0.000 1.469 234 H HN 0.361 nan 8.280 nan 0.000 0.544 235 L N 5.204 126.079 121.223 -0.580 0.000 2.388 235 L HA 0.404 4.745 4.340 0.002 0.000 0.264 235 L C 1.459 177.997 176.870 -0.553 0.000 0.998 235 L CA -1.067 53.497 54.840 -0.460 0.000 0.817 235 L CB 2.192 44.126 42.059 -0.208 0.000 1.338 235 L HN 0.669 nan 8.230 nan 0.000 0.414 236 R N 0.495 120.795 120.500 -0.335 0.000 2.119 236 R HA -0.151 4.190 4.340 0.002 0.000 0.246 236 R C 1.571 177.796 176.300 -0.125 0.000 1.146 236 R CA 1.629 57.622 56.100 -0.179 0.000 0.962 236 R CB -0.110 30.130 30.300 -0.099 0.000 0.863 236 R HN 0.522 nan 8.270 nan 0.000 0.442 237 R N -0.308 120.120 120.500 -0.119 0.000 2.276 237 R HA 0.098 4.439 4.340 0.002 0.000 0.196 237 R C 0.251 176.511 176.300 -0.067 0.000 0.961 237 R CA 0.379 56.434 56.100 -0.075 0.000 1.024 237 R CB 0.446 30.709 30.300 -0.060 0.000 0.940 237 R HN -0.035 nan 8.270 nan 0.000 0.480 238 R N 0.596 121.037 120.500 -0.098 0.000 2.718 238 R HA 0.294 4.635 4.340 0.002 0.000 0.266 238 R C -2.841 173.408 176.300 -0.085 0.000 1.776 238 R CA -2.220 53.840 56.100 -0.066 0.000 1.567 238 R CB 1.210 31.480 30.300 -0.050 0.000 1.336 238 R HN -0.041 nan 8.270 nan 0.000 0.619 239 P HA 0.146 nan 4.420 nan 0.000 0.265 239 P C 0.252 177.606 177.300 0.090 0.000 1.193 239 P CA 0.354 63.503 63.100 0.081 0.000 0.765 239 P CB 1.084 32.851 31.700 0.112 0.000 0.823 240 G N 1.321 110.307 108.800 0.311 0.000 2.976 240 G HA2 0.289 4.250 3.960 0.002 0.000 0.276 240 G HA3 0.289 4.250 3.960 0.002 0.000 0.276 240 G C -0.531 174.203 174.900 -0.277 0.000 1.207 240 G CA -0.237 44.776 45.100 -0.145 0.000 0.803 240 G HN 0.514 nan 8.290 nan 0.000 0.572 241 H N -1.120 118.048 119.070 0.164 0.000 3.170 241 H HA 0.473 5.030 4.556 0.002 0.000 0.264 241 H C 0.269 175.300 175.328 -0.496 0.000 1.113 241 H CA 0.059 56.099 56.048 -0.012 0.000 1.194 241 H CB 0.675 30.423 29.762 -0.023 0.000 1.553 241 H HN 0.080 nan 8.280 nan 0.000 0.538 242 M N 0.821 120.315 119.600 -0.177 0.000 2.327 242 M HA 0.382 4.863 4.480 0.002 0.000 0.298 242 M C -1.067 175.267 176.300 0.056 0.000 1.065 242 M CA -0.364 54.814 55.300 -0.204 0.000 0.916 242 M CB 2.690 35.269 32.600 -0.035 0.000 1.630 242 M HN -0.103 nan 8.290 nan 0.000 0.442 243 T N 2.071 116.707 114.554 0.135 0.000 2.829 243 T HA 0.834 5.185 4.350 0.002 0.000 0.280 243 T C -0.860 174.108 174.700 0.447 0.000 0.999 243 T CA -0.635 61.683 62.100 0.362 0.000 0.983 243 T CB 1.727 70.861 68.868 0.442 0.000 0.968 243 T HN 0.734 nan 8.240 nan 0.000 0.446 244 A N 2.461 125.544 122.820 0.438 0.000 2.435 244 A HA 0.806 5.127 4.320 0.002 0.000 0.304 244 A C -0.856 176.814 177.584 0.144 0.000 1.064 244 A CA -0.754 51.475 52.037 0.321 0.000 0.727 244 A CB 1.522 20.652 19.000 0.217 0.000 1.284 244 A HN 0.804 nan 8.150 nan 0.000 0.415 245 E N 1.718 121.768 120.200 -0.251 0.000 2.343 245 E HA 0.316 4.667 4.350 0.002 0.000 0.260 245 E C -1.159 175.333 176.600 -0.181 0.000 0.908 245 E CA -0.415 55.787 56.400 -0.331 0.000 0.814 245 E CB 0.644 29.881 29.700 -0.771 0.000 1.302 245 E HN 0.894 nan 8.360 nan 0.000 0.408 246 H N 3.165 122.098 119.070 -0.228 0.000 2.629 246 H HA 0.062 4.619 4.556 0.002 0.000 0.357 246 H C -0.152 175.140 175.328 -0.059 0.000 1.121 246 H CA -0.531 55.377 56.048 -0.234 0.000 1.406 246 H CB 1.033 30.658 29.762 -0.228 0.000 1.456 246 H HN 0.600 nan 8.280 nan 0.000 0.579 247 Y N 0.601 120.797 120.300 -0.174 0.000 2.500 247 Y HA 0.008 4.559 4.550 0.002 0.000 0.270 247 Y C 0.119 176.160 175.900 0.236 0.000 1.134 247 Y CA -0.536 57.558 58.100 -0.011 0.000 1.293 247 Y CB 0.148 38.699 38.460 0.152 0.000 1.063 247 Y HN 0.684 nan 8.280 nan 0.000 0.534 248 W N 0.000 121.347 121.300 0.078 0.000 2.388 248 W HA 0.000 4.661 4.660 0.002 0.000 0.303 248 W CA 0.000 57.355 57.345 0.016 0.000 1.226 248 W CB 0.000 29.456 29.460 -0.007 0.000 1.126 248 W HN 0.000 nan 8.180 nan 0.000 0.535