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 3kig_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GCAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.236 175.328 -0.153 0.000 0.993 3 H CA 0.000 55.976 56.048 -0.121 0.000 1.023 3 H CB 0.000 29.648 29.762 -0.190 0.000 1.292 4 H N 2.083 121.211 119.070 0.097 0.000 2.357 4 H HA -0.037 4.556 4.556 0.062 0.000 0.301 4 H C 0.121 175.516 175.328 0.111 0.000 1.082 4 H CA 1.072 57.160 56.048 0.067 0.000 1.342 4 H CB 0.147 29.972 29.762 0.105 0.000 1.389 4 H HN 0.667 nan 8.280 nan 0.000 0.511 5 W N 1.271 122.618 121.300 0.078 0.000 2.112 5 W HA 0.422 5.118 4.660 0.060 0.000 0.349 5 W C -0.326 176.178 176.519 -0.025 0.000 1.289 5 W CA 0.293 57.605 57.345 -0.055 0.000 1.256 5 W CB 0.222 29.508 29.460 -0.290 0.000 1.148 5 W HN 0.261 nan 8.180 nan 0.000 0.590 6 G N 0.928 109.861 108.800 0.221 0.000 2.694 6 G HA2 0.360 4.358 3.960 0.062 0.000 0.246 6 G HA3 0.360 4.358 3.960 0.062 0.000 0.246 6 G C -1.706 173.210 174.900 0.027 0.000 1.205 6 G CA -0.659 44.394 45.100 -0.079 0.000 0.891 6 G HN 0.455 nan 8.290 nan 0.000 0.515 7 Y N 0.790 121.117 120.300 0.045 0.000 2.588 7 Y HA 0.444 5.031 4.550 0.062 0.000 0.247 7 Y C 1.603 177.449 175.900 -0.088 0.000 1.157 7 Y CA -0.183 57.923 58.100 0.010 0.000 1.215 7 Y CB 0.988 39.430 38.460 -0.029 0.000 1.245 7 Y HN 0.645 nan 8.280 nan 0.000 0.534 8 G N -0.118 108.687 108.800 0.009 0.000 2.588 8 G HA2 0.128 4.125 3.960 0.062 0.000 0.281 8 G HA3 0.128 4.125 3.960 0.062 0.000 0.281 8 G C 0.871 175.759 174.900 -0.020 0.000 1.236 8 G CA -0.280 44.816 45.100 -0.008 0.000 0.969 8 G HN -0.073 nan 8.290 nan 0.000 0.504 9 K N -0.721 119.653 120.400 -0.042 0.000 2.147 9 K HA -0.066 4.291 4.320 0.062 0.000 0.205 9 K C 1.855 178.326 176.600 -0.215 0.000 1.049 9 K CA 1.303 57.505 56.287 -0.141 0.000 0.936 9 K CB -0.255 32.102 32.500 -0.239 0.000 0.722 9 K HN 0.626 nan 8.250 nan 0.000 0.446 10 H N -1.076 117.946 119.070 -0.081 0.000 2.575 10 H HA 0.127 4.720 4.556 0.061 0.000 0.267 10 H C 0.280 175.212 175.328 -0.659 0.000 0.966 10 H CA 0.813 56.672 56.048 -0.315 0.000 1.165 10 H CB 0.446 30.100 29.762 -0.180 0.000 1.433 10 H HN 0.305 nan 8.280 nan 0.000 0.544 11 N N -0.181 118.371 118.700 -0.247 0.000 2.232 11 N HA 0.065 4.843 4.740 0.062 0.000 0.240 11 N C 0.722 176.322 175.510 0.150 0.000 1.307 11 N CA -0.021 52.925 53.050 -0.174 0.000 0.859 11 N CB -0.063 38.253 38.487 -0.285 0.000 1.260 11 N HN 0.030 nan 8.380 nan 0.000 0.501 12 G N 1.120 109.981 108.800 0.102 0.000 2.535 12 G HA2 0.329 4.326 3.960 0.062 0.000 0.282 12 G HA3 0.329 4.326 3.960 0.062 0.000 0.282 12 G C -1.520 173.001 174.900 -0.631 0.000 1.350 12 G CA -1.269 43.783 45.100 -0.080 0.000 1.039 12 G HN -0.095 nan 8.290 nan 0.000 0.509 13 P HA -0.128 nan 4.420 nan 0.000 0.217 13 P C 1.494 178.340 177.300 -0.757 0.000 1.148 13 P CA 1.115 63.209 63.100 -1.676 0.000 0.834 13 P CB 0.267 31.341 31.700 -1.043 0.000 0.783 14 E N -2.135 117.813 120.200 -0.420 0.000 2.427 14 E HA -0.110 4.277 4.350 0.062 0.000 0.196 14 E C 1.555 178.058 176.600 -0.162 0.000 1.028 14 E CA 0.857 57.099 56.400 -0.263 0.000 0.864 14 E CB -0.647 28.885 29.700 -0.280 0.000 0.813 14 E HN 0.545 nan 8.360 nan 0.000 0.514 15 H N -2.108 116.952 119.070 -0.016 0.000 2.654 15 H HA 0.023 4.616 4.556 0.062 0.000 0.264 15 H C 1.144 176.618 175.328 0.243 0.000 0.954 15 H CA -0.001 56.125 56.048 0.131 0.000 1.199 15 H CB 0.203 30.048 29.762 0.139 0.000 1.446 15 H HN 0.198 nan 8.280 nan 0.000 0.516 16 W N 1.934 123.366 121.300 0.221 0.000 2.350 16 W HA -0.145 4.552 4.660 0.061 0.000 0.289 16 W C 2.360 178.997 176.519 0.197 0.000 1.215 16 W CA 1.365 58.835 57.345 0.208 0.000 1.236 16 W CB -1.209 28.297 29.460 0.077 0.000 1.130 16 W HN 0.572 nan 8.180 nan 0.000 0.541 17 H N -0.850 118.409 119.070 0.316 0.000 2.518 17 H HA -0.008 4.585 4.556 0.062 0.000 0.289 17 H C 1.769 177.178 175.328 0.135 0.000 1.051 17 H CA 1.731 57.898 56.048 0.198 0.000 1.280 17 H CB -0.508 29.318 29.762 0.107 0.000 1.380 17 H HN 0.031 nan 8.280 nan 0.000 0.566 18 K N 0.114 120.209 120.400 -0.508 0.000 2.103 18 K HA -0.085 4.272 4.320 0.062 0.000 0.204 18 K C 1.121 177.603 176.600 -0.197 0.000 1.052 18 K CA 1.367 57.438 56.287 -0.361 0.000 0.945 18 K CB 0.212 32.542 32.500 -0.282 0.000 0.722 18 K HN 0.382 nan 8.250 nan 0.000 0.443 19 D N -0.656 119.618 120.400 -0.210 0.000 2.327 19 D HA 0.022 4.699 4.640 0.062 0.000 0.205 19 D C -0.272 175.510 176.300 -0.862 0.000 0.989 19 D CA 0.721 54.397 54.000 -0.540 0.000 0.873 19 D CB 0.419 40.780 40.800 -0.732 0.000 0.955 19 D HN 0.037 nan 8.370 nan 0.000 0.515 20 F N 0.765 120.717 119.950 0.004 0.000 2.550 20 F HA 0.282 4.847 4.527 0.063 0.000 0.348 20 F C -1.707 174.122 175.800 0.048 0.000 1.219 20 F CA -2.042 55.954 58.000 -0.005 0.000 1.203 20 F CB 1.715 40.673 39.000 -0.069 0.000 1.436 20 F HN -0.223 nan 8.300 nan 0.000 0.541 21 P HA -0.173 nan 4.420 nan 0.000 0.221 21 P C 1.931 179.316 177.300 0.142 0.000 1.145 21 P CA 1.215 64.398 63.100 0.138 0.000 0.795 21 P CB 0.571 32.318 31.700 0.078 0.000 0.775 22 I N -0.637 120.016 120.570 0.138 0.000 2.850 22 I HA -0.183 4.024 4.170 0.062 0.000 0.266 22 I C 1.972 178.162 176.117 0.121 0.000 1.257 22 I CA 0.594 61.960 61.300 0.110 0.000 1.465 22 I CB -0.205 37.850 38.000 0.091 0.000 1.091 22 I HN -0.121 nan 8.210 nan 0.000 0.467 23 A N 0.533 123.456 122.820 0.171 0.000 2.032 23 A HA -0.227 4.130 4.320 0.062 0.000 0.221 23 A C 1.981 179.635 177.584 0.118 0.000 1.165 23 A CA 1.512 53.657 52.037 0.180 0.000 0.645 23 A CB -0.366 18.804 19.000 0.283 0.000 0.807 23 A HN 0.478 nan 8.150 nan 0.000 0.453 24 K N -0.090 120.368 120.400 0.097 0.000 2.493 24 K HA 0.238 4.595 4.320 0.062 0.000 0.207 24 K C 0.910 177.536 176.600 0.043 0.000 1.033 24 K CA 0.072 56.385 56.287 0.042 0.000 1.161 24 K CB 0.452 32.958 32.500 0.009 0.000 0.873 24 K HN 0.405 nan 8.250 nan 0.000 0.491 25 G N 0.777 109.613 108.800 0.059 0.000 2.553 25 G HA2 -0.017 3.980 3.960 0.062 0.000 0.278 25 G HA3 -0.017 3.980 3.960 0.062 0.000 0.278 25 G C 0.514 175.445 174.900 0.051 0.000 1.349 25 G CA -0.338 44.795 45.100 0.055 0.000 1.037 25 G HN 0.085 nan 8.290 nan 0.000 0.508 26 E N -0.599 119.633 120.200 0.053 0.000 2.442 26 E HA -0.001 4.386 4.350 0.062 0.000 0.195 26 E C 1.130 177.775 176.600 0.075 0.000 1.030 26 E CA 0.316 56.748 56.400 0.054 0.000 0.869 26 E CB 0.343 30.071 29.700 0.047 0.000 0.857 26 E HN 0.629 nan 8.360 nan 0.000 0.505 27 R N 0.504 121.060 120.500 0.093 0.000 2.638 27 R HA 0.277 4.654 4.340 0.062 0.000 0.269 27 R C -0.132 176.267 176.300 0.165 0.000 1.393 27 R CA -0.410 55.773 56.100 0.138 0.000 1.531 27 R CB 0.337 30.720 30.300 0.138 0.000 1.327 27 R HN -0.236 nan 8.270 nan 0.000 0.709 28 Q N 0.889 120.771 119.800 0.137 0.000 2.260 28 Q HA 0.410 4.787 4.340 0.062 0.000 0.242 28 Q C -0.415 175.677 176.000 0.153 0.000 0.932 28 Q CA -0.134 55.750 55.803 0.135 0.000 0.891 28 Q CB 2.101 30.893 28.738 0.091 0.000 1.222 28 Q HN 0.349 nan 8.270 nan 0.000 0.453 29 S N 2.112 117.897 115.700 0.142 0.000 2.600 29 S HA 0.654 5.162 4.470 0.062 0.000 0.300 29 S C -2.346 172.221 174.600 -0.056 0.000 1.087 29 S CA -1.137 57.087 58.200 0.039 0.000 0.965 29 S CB 2.057 65.281 63.200 0.040 0.000 1.089 29 S HN 0.443 nan 8.310 nan 0.000 0.496 30 P HA 0.481 nan 4.420 nan 0.000 0.282 30 P C -0.938 176.175 177.300 -0.311 0.000 1.287 30 P CA -0.435 62.299 63.100 -0.610 0.000 0.792 30 P CB 0.532 31.694 31.700 -0.897 0.000 1.163 31 V N -4.332 115.402 119.914 -0.299 0.000 3.130 31 V HA 0.541 4.698 4.120 0.062 0.000 0.310 31 V C -0.690 175.328 176.094 -0.127 0.000 1.158 31 V CA -1.121 61.053 62.300 -0.211 0.000 1.029 31 V CB 1.448 33.050 31.823 -0.368 0.000 1.057 31 V HN 0.387 nan 8.190 nan 0.000 0.436 32 D N 1.092 121.418 120.400 -0.123 0.000 2.351 32 D HA 0.396 5.073 4.640 0.062 0.000 0.251 32 D C -0.312 175.884 176.300 -0.173 0.000 1.137 32 D CA 0.032 53.968 54.000 -0.108 0.000 0.879 32 D CB 0.723 41.469 40.800 -0.091 0.000 1.181 32 D HN 0.625 nan 8.370 nan 0.000 0.448 33 I N 3.508 123.951 120.570 -0.211 0.000 2.291 33 I HA 0.118 4.326 4.170 0.062 0.000 0.290 33 I C 0.062 175.977 176.117 -0.336 0.000 1.050 33 I CA -0.619 60.456 61.300 -0.376 0.000 1.245 33 I CB 0.898 38.505 38.000 -0.654 0.000 1.405 33 I HN 0.343 nan 8.210 nan 0.000 0.478 34 D N 5.239 125.502 120.400 -0.228 0.000 2.336 34 D HA 0.017 4.694 4.640 0.062 0.000 0.249 34 D C 1.419 177.631 176.300 -0.147 0.000 1.213 34 D CA -0.176 53.752 54.000 -0.120 0.000 0.870 34 D CB 1.302 42.080 40.800 -0.037 0.000 1.076 34 D HN 0.653 nan 8.370 nan 0.000 0.483 35 T N 1.279 115.716 114.554 -0.196 0.000 2.962 35 T HA -0.148 4.239 4.350 0.062 0.000 0.270 35 T C 1.199 175.777 174.700 -0.204 0.000 1.088 35 T CA 1.074 63.066 62.100 -0.180 0.000 1.127 35 T CB -0.374 68.406 68.868 -0.147 0.000 0.883 35 T HN 0.483 nan 8.240 nan 0.000 0.493 36 H N 1.114 120.206 119.070 0.037 0.000 2.551 36 H HA 0.208 4.801 4.556 0.062 0.000 0.266 36 H C 2.318 177.659 175.328 0.021 0.000 0.964 36 H CA 1.275 57.345 56.048 0.037 0.000 1.180 36 H CB 0.188 29.962 29.762 0.020 0.000 1.408 36 H HN 0.626 nan 8.280 nan 0.000 0.563 37 T N -2.770 111.838 114.554 0.091 0.000 2.985 37 T HA 0.419 4.806 4.350 0.062 0.000 0.254 37 T C 1.176 175.895 174.700 0.032 0.000 1.021 37 T CA 0.008 62.141 62.100 0.054 0.000 0.957 37 T CB 0.001 68.889 68.868 0.033 0.000 1.047 37 T HN 0.286 nan 8.240 nan 0.000 0.511 38 A N 1.662 124.495 122.820 0.022 0.000 2.511 38 A HA 0.486 4.843 4.320 0.062 0.000 0.242 38 A C 0.222 177.838 177.584 0.053 0.000 1.069 38 A CA -0.160 51.907 52.037 0.049 0.000 0.763 38 A CB 0.106 19.171 19.000 0.108 0.000 1.001 38 A HN 0.502 nan 8.150 nan 0.000 0.498 39 K N 1.735 122.158 120.400 0.039 0.000 2.270 39 K HA 0.366 4.723 4.320 0.062 0.000 0.255 39 K C -1.088 175.501 176.600 -0.017 0.000 0.936 39 K CA -0.684 55.614 56.287 0.020 0.000 0.809 39 K CB 1.005 33.514 32.500 0.016 0.000 1.131 39 K HN 0.680 nan 8.250 nan 0.000 0.427 40 Y N 2.900 123.114 120.300 -0.142 0.000 2.620 40 Y HA 0.004 4.591 4.550 0.061 0.000 0.330 40 Y C -0.488 175.344 175.900 -0.113 0.000 1.186 40 Y CA 0.403 58.386 58.100 -0.195 0.000 1.467 40 Y CB 0.550 38.897 38.460 -0.188 0.000 1.262 40 Y HN 0.527 nan 8.280 nan 0.000 0.550 41 D N 8.800 128.673 120.400 -0.878 0.000 2.453 41 D HA 0.280 4.957 4.640 0.062 0.000 0.238 41 D C -2.084 173.659 176.300 -0.930 0.000 1.088 41 D CA -2.465 51.130 54.000 -0.677 0.000 0.854 41 D CB 1.711 42.321 40.800 -0.318 0.000 1.076 41 D HN 0.372 nan 8.370 nan 0.000 0.533 42 P HA -0.092 nan 4.420 nan 0.000 0.230 42 P C 1.042 178.233 177.300 -0.182 0.000 1.158 42 P CA 0.495 63.375 63.100 -0.367 0.000 0.769 42 P CB 0.181 31.820 31.700 -0.102 0.000 0.807 43 S N -0.834 114.762 115.700 -0.172 0.000 2.481 43 S HA -0.012 4.495 4.470 0.062 0.000 0.231 43 S C 1.008 175.569 174.600 -0.065 0.000 0.996 43 S CA -0.027 58.121 58.200 -0.088 0.000 0.942 43 S CB -1.189 61.971 63.200 -0.066 0.000 0.768 43 S HN 0.064 nan 8.310 nan 0.000 0.520 44 L N 2.248 123.416 121.223 -0.092 0.000 2.410 44 L HA 0.256 4.633 4.340 0.062 0.000 0.273 44 L C 0.377 177.251 176.870 0.008 0.000 1.152 44 L CA -0.173 54.656 54.840 -0.019 0.000 0.855 44 L CB 0.464 42.515 42.059 -0.013 0.000 1.129 44 L HN 0.155 nan 8.230 nan 0.000 0.463 45 K N 3.846 124.264 120.400 0.030 0.000 2.090 45 K HA 0.382 4.739 4.320 0.062 0.000 0.250 45 K C -2.302 174.330 176.600 0.053 0.000 1.004 45 K CA -1.712 54.590 56.287 0.026 0.000 0.919 45 K CB 0.246 32.751 32.500 0.007 0.000 1.045 45 K HN 0.277 nan 8.250 nan 0.000 0.471 46 P HA -0.085 nan 4.420 nan 0.000 0.264 46 P C -0.946 176.367 177.300 0.021 0.000 1.183 46 P CA -0.148 62.978 63.100 0.043 0.000 0.763 46 P CB 0.335 32.044 31.700 0.014 0.000 0.807 47 L N 3.270 124.514 121.223 0.035 0.000 2.331 47 L HA 0.341 4.718 4.340 0.062 0.000 0.278 47 L C 0.213 177.025 176.870 -0.098 0.000 1.106 47 L CA 0.488 55.287 54.840 -0.068 0.000 0.824 47 L CB 0.600 42.604 42.059 -0.091 0.000 1.142 47 L HN 0.226 nan 8.230 nan 0.000 0.443 48 S N 4.438 120.052 115.700 -0.143 0.000 2.594 48 S HA 0.556 5.063 4.470 0.062 0.000 0.322 48 S C -0.965 173.502 174.600 -0.222 0.000 1.085 48 S CA -0.695 57.416 58.200 -0.147 0.000 1.116 48 S CB 0.535 63.671 63.200 -0.107 0.000 0.979 48 S HN 0.385 nan 8.310 nan 0.000 0.465 49 V N 5.009 124.757 119.914 -0.277 0.000 2.318 49 V HA 0.459 4.616 4.120 0.062 0.000 0.271 49 V C 0.406 176.248 176.094 -0.420 0.000 1.030 49 V CA -0.550 61.468 62.300 -0.470 0.000 0.844 49 V CB 0.905 32.382 31.823 -0.576 0.000 1.015 49 V HN 0.819 nan 8.190 nan 0.000 0.460 50 S N 4.842 120.367 115.700 -0.292 0.000 2.516 50 S HA 0.455 4.962 4.470 0.062 0.000 0.268 50 S C -0.141 174.531 174.600 0.120 0.000 1.251 50 S CA -0.445 57.701 58.200 -0.090 0.000 1.153 50 S CB 0.105 63.280 63.200 -0.041 0.000 1.009 50 S HN 0.588 nan 8.310 nan 0.000 0.479 51 Y N 2.427 122.711 120.300 -0.027 0.000 2.531 51 Y HA 0.178 4.768 4.550 0.066 0.000 0.249 51 Y C 1.741 177.638 175.900 -0.004 0.000 1.168 51 Y CA -1.076 57.012 58.100 -0.021 0.000 1.226 51 Y CB -0.095 38.349 38.460 -0.026 0.000 1.177 51 Y HN 0.657 nan 8.280 nan 0.000 0.527 52 D N -0.546 119.934 120.400 0.134 0.000 2.182 52 D HA -0.183 4.494 4.640 0.062 0.000 0.201 52 D C 0.848 177.191 176.300 0.071 0.000 0.986 52 D CA 1.102 55.149 54.000 0.078 0.000 0.847 52 D CB 0.008 40.834 40.800 0.043 0.000 0.942 52 D HN 0.242 nan 8.370 nan 0.000 0.467 53 Q N 0.329 120.176 119.800 0.078 0.000 2.201 53 Q HA 0.382 4.759 4.340 0.062 0.000 0.217 53 Q C 0.023 176.077 176.000 0.090 0.000 0.860 53 Q CA -0.298 55.546 55.803 0.069 0.000 0.984 53 Q CB 0.785 29.555 28.738 0.053 0.000 1.095 53 Q HN 0.314 nan 8.270 nan 0.000 0.477 54 A N 1.009 123.893 122.820 0.106 0.000 2.540 54 A HA 0.208 4.566 4.320 0.062 0.000 0.239 54 A C 0.126 177.853 177.584 0.238 0.000 1.061 54 A CA 0.550 52.681 52.037 0.158 0.000 0.758 54 A CB 0.209 19.273 19.000 0.108 0.000 0.991 54 A HN 0.117 nan 8.150 nan 0.000 0.502 55 T N 2.727 117.475 114.554 0.323 0.000 3.060 55 T HA 0.415 4.802 4.350 0.062 0.000 0.367 55 T C 0.309 175.099 174.700 0.150 0.000 1.229 55 T CA 0.011 62.232 62.100 0.203 0.000 1.104 55 T CB 0.182 69.128 68.868 0.130 0.000 1.083 55 T HN 0.940 nan 8.240 nan 0.000 0.524 56 S N 2.886 118.550 115.700 -0.059 0.000 2.585 56 S HA 0.517 5.024 4.470 0.062 0.000 0.273 56 S C 0.814 175.266 174.600 -0.246 0.000 1.339 56 S CA -0.742 57.128 58.200 -0.551 0.000 1.028 56 S CB 0.914 63.828 63.200 -0.477 0.000 0.906 56 S HN 0.562 nan 8.310 nan 0.000 0.528 57 L N 0.224 121.302 121.223 -0.241 0.000 2.638 57 L HA 0.502 4.879 4.340 0.062 0.000 0.195 57 L C 1.078 177.921 176.870 -0.045 0.000 1.065 57 L CA -0.062 54.718 54.840 -0.099 0.000 0.859 57 L CB 0.253 42.269 42.059 -0.071 0.000 1.269 57 L HN 0.737 nan 8.230 nan 0.000 0.484 58 R N -0.095 120.371 120.500 -0.057 0.000 2.692 58 R HA 0.532 4.909 4.340 0.062 0.000 0.269 58 R C -2.093 174.151 176.300 -0.093 0.000 1.030 58 R CA -0.551 55.534 56.100 -0.025 0.000 0.882 58 R CB 2.725 32.998 30.300 -0.045 0.000 1.250 58 R HN 0.005 nan 8.270 nan 0.000 0.465 59 I N 3.637 124.131 120.570 -0.128 0.000 2.509 59 I HA 0.470 4.677 4.170 0.062 0.000 0.293 59 I C -1.729 174.302 176.117 -0.143 0.000 1.020 59 I CA -1.122 60.027 61.300 -0.252 0.000 1.088 59 I CB 1.748 39.404 38.000 -0.574 0.000 1.267 59 I HN 0.569 nan 8.210 nan 0.000 0.430 60 L N 8.064 129.238 121.223 -0.081 0.000 2.410 60 L HA 0.515 4.893 4.340 0.062 0.000 0.270 60 L C -1.020 175.869 176.870 0.032 0.000 0.983 60 L CA -0.290 54.531 54.840 -0.032 0.000 0.822 60 L CB 1.616 43.658 42.059 -0.028 0.000 1.285 60 L HN 0.584 nan 8.230 nan 0.000 0.409 61 N N 2.910 121.627 118.700 0.029 0.000 2.406 61 N HA 0.121 4.899 4.740 0.062 0.000 0.251 61 N C -0.173 175.372 175.510 0.057 0.000 1.069 61 N CA -0.132 52.965 53.050 0.078 0.000 0.947 61 N CB 0.618 39.136 38.487 0.052 0.000 1.111 61 N HN 0.756 nan 8.380 nan 0.000 0.497 62 N N 3.013 121.758 118.700 0.075 0.000 2.251 62 N HA 0.173 4.951 4.740 0.062 0.000 0.217 62 N C 1.040 176.581 175.510 0.051 0.000 1.124 62 N CA 0.181 53.261 53.050 0.050 0.000 0.843 62 N CB 0.098 38.616 38.487 0.051 0.000 1.024 62 N HN 0.643 nan 8.380 nan 0.000 0.501 63 G N -1.160 107.689 108.800 0.082 0.000 2.241 63 G HA2 -0.336 3.661 3.960 0.062 0.000 0.244 63 G HA3 -0.336 3.661 3.960 0.062 0.000 0.244 63 G C 0.817 175.860 174.900 0.238 0.000 0.998 63 G CA 0.335 45.490 45.100 0.092 0.000 0.621 63 G HN 0.468 nan 8.290 nan 0.000 0.519 64 C N -0.203 119.243 119.300 0.243 0.000 3.276 64 C HA 0.831 5.328 4.460 0.062 0.000 0.512 64 C C 1.335 176.478 174.990 0.254 0.000 1.376 64 C CA 1.140 60.382 59.018 0.373 0.000 2.319 64 C CB 0.049 27.993 27.740 0.340 0.000 3.330 64 C HN 1.448 nan 8.230 nan 0.000 0.596 65 A N 0.428 123.332 122.820 0.140 0.000 2.593 65 A HA 0.840 5.198 4.320 0.062 0.000 0.304 65 A C -1.757 175.929 177.584 0.171 0.000 1.233 65 A CA -0.391 51.689 52.037 0.072 0.000 0.661 65 A CB 0.216 19.163 19.000 -0.089 0.000 1.338 65 A HN 0.467 nan 8.150 nan 0.000 0.495 66 F N -0.135 119.920 119.950 0.175 0.000 2.508 66 F HA 0.801 5.369 4.527 0.069 0.000 0.325 66 F C -0.689 175.132 175.800 0.035 0.000 1.090 66 F CA -1.302 56.719 58.000 0.035 0.000 0.945 66 F CB 1.309 40.264 39.000 -0.075 0.000 1.156 66 F HN 0.266 nan 8.300 nan 0.000 0.463 67 N N 2.055 120.805 118.700 0.084 0.000 2.392 67 N HA 0.431 5.208 4.740 0.062 0.000 0.283 67 N C -1.246 174.181 175.510 -0.138 0.000 1.003 67 N CA -0.620 52.413 53.050 -0.028 0.000 0.892 67 N CB 2.408 40.871 38.487 -0.040 0.000 1.193 67 N HN 0.526 nan 8.380 nan 0.000 0.487 68 V N 2.251 121.932 119.914 -0.390 0.000 2.364 68 V HA 0.213 4.371 4.120 0.062 0.000 0.272 68 V C 0.422 176.286 176.094 -0.383 0.000 1.036 68 V CA -0.490 61.465 62.300 -0.575 0.000 0.880 68 V CB 0.540 31.679 31.823 -1.141 0.000 0.991 68 V HN 0.526 nan 8.190 nan 0.000 0.460 69 E N 3.953 123.978 120.200 -0.291 0.000 2.214 69 E HA 0.633 5.020 4.350 0.062 0.000 0.274 69 E C -1.338 175.091 176.600 -0.285 0.000 0.977 69 E CA -0.409 55.907 56.400 -0.140 0.000 0.827 69 E CB 1.828 31.470 29.700 -0.096 0.000 1.130 69 E HN 0.496 nan 8.360 nan 0.000 0.394 70 F N 0.479 120.424 119.950 -0.009 0.000 2.579 70 F HA 0.180 4.748 4.527 0.069 0.000 0.324 70 F C 0.191 176.017 175.800 0.043 0.000 1.058 70 F CA -1.113 56.903 58.000 0.027 0.000 0.944 70 F CB 1.270 40.283 39.000 0.021 0.000 1.245 70 F HN 0.299 nan 8.300 nan 0.000 0.477 71 D N 1.509 122.044 120.400 0.225 0.000 2.338 71 D HA 0.084 4.761 4.640 0.062 0.000 0.255 71 D C -0.092 176.327 176.300 0.199 0.000 1.237 71 D CA -0.098 54.003 54.000 0.168 0.000 0.883 71 D CB 0.404 41.276 40.800 0.119 0.000 1.087 71 D HN 0.521 nan 8.370 nan 0.000 0.485 72 D N 1.030 121.562 120.400 0.220 0.000 2.559 72 D HA -0.035 4.642 4.640 0.062 0.000 0.234 72 D C 0.777 177.243 176.300 0.277 0.000 1.226 72 D CA -0.229 53.929 54.000 0.263 0.000 0.830 72 D CB -0.355 40.714 40.800 0.448 0.000 1.028 72 D HN 0.191 nan 8.370 nan 0.000 0.492 73 S N -1.044 114.770 115.700 0.190 0.000 2.562 73 S HA 0.075 4.582 4.470 0.062 0.000 0.221 73 S C 0.607 175.282 174.600 0.126 0.000 0.975 73 S CA -0.066 58.233 58.200 0.166 0.000 0.918 73 S CB -0.086 63.183 63.200 0.116 0.000 0.772 73 S HN 0.322 nan 8.310 nan 0.000 0.531 74 Q N -0.171 119.688 119.800 0.098 0.000 2.590 74 Q HA 0.359 4.736 4.340 0.062 0.000 0.295 74 Q C -1.948 174.064 176.000 0.020 0.000 0.973 74 Q CA -1.036 54.800 55.803 0.055 0.000 0.768 74 Q CB 0.614 29.380 28.738 0.046 0.000 1.479 74 Q HN -0.029 nan 8.270 nan 0.000 0.419 75 D N 1.442 121.836 120.400 -0.009 0.000 2.489 75 D HA 0.055 4.732 4.640 0.062 0.000 0.237 75 D C 0.035 176.336 176.300 0.001 0.000 1.212 75 D CA 0.566 54.546 54.000 -0.033 0.000 1.058 75 D CB 0.389 41.162 40.800 -0.044 0.000 1.098 75 D HN 0.340 nan 8.370 nan 0.000 0.509 76 K N 0.242 120.654 120.400 0.019 0.000 2.313 76 K HA 0.259 4.616 4.320 0.062 0.000 0.197 76 K C 0.473 177.105 176.600 0.053 0.000 1.061 76 K CA 0.195 56.509 56.287 0.044 0.000 0.980 76 K CB 0.907 33.449 32.500 0.071 0.000 0.888 76 K HN 0.181 nan 8.250 nan 0.000 0.502 77 A N 1.556 124.398 122.820 0.038 0.000 2.411 77 A HA 0.532 4.889 4.320 0.062 0.000 0.285 77 A C -0.805 176.856 177.584 0.128 0.000 1.129 77 A CA -0.688 51.395 52.037 0.078 0.000 0.736 77 A CB 0.929 19.844 19.000 -0.142 0.000 1.186 77 A HN -0.011 nan 8.150 nan 0.000 0.445 78 V N 0.227 120.253 119.914 0.186 0.000 3.078 78 V HA 0.913 5.070 4.120 0.062 0.000 0.311 78 V C -1.274 174.846 176.094 0.044 0.000 1.138 78 V CA -1.011 61.356 62.300 0.112 0.000 1.007 78 V CB 1.769 33.593 31.823 0.002 0.000 1.045 78 V HN 0.975 nan 8.190 nan 0.000 0.432 79 L N 2.589 123.764 121.223 -0.080 0.000 2.341 79 L HA 0.838 5.215 4.340 0.062 0.000 0.278 79 L C -0.278 176.486 176.870 -0.177 0.000 1.005 79 L CA 0.065 54.737 54.840 -0.281 0.000 0.818 79 L CB 1.396 43.032 42.059 -0.705 0.000 1.259 79 L HN 0.977 nan 8.230 nan 0.000 0.418 80 K N 2.876 123.170 120.400 -0.178 0.000 2.499 80 K HA 0.862 5.219 4.320 0.062 0.000 0.277 80 K C -0.326 176.191 176.600 -0.138 0.000 1.025 80 K CA -0.667 55.555 56.287 -0.109 0.000 0.900 80 K CB 1.681 34.143 32.500 -0.063 0.000 1.494 80 K HN 0.858 nan 8.250 nan 0.000 0.442 81 G N -0.015 108.728 108.800 -0.094 0.000 2.642 81 G HA2 0.089 4.086 3.960 0.062 0.000 0.231 81 G HA3 0.089 4.086 3.960 0.062 0.000 0.231 81 G C 0.504 175.339 174.900 -0.109 0.000 1.338 81 G CA 0.076 45.129 45.100 -0.079 0.000 0.883 81 G HN 1.373 nan 8.290 nan 0.000 0.570 82 G N -0.792 107.977 108.800 -0.051 0.000 2.591 82 G HA2 -0.077 3.920 3.960 0.062 0.000 0.298 82 G HA3 -0.077 3.920 3.960 0.062 0.000 0.298 82 G C -0.333 174.570 174.900 0.005 0.000 1.195 82 G CA 1.753 46.854 45.100 0.002 0.000 0.989 82 G HN 1.557 nan 8.290 nan 0.000 0.551 83 P HA 0.227 nan 4.420 nan 0.000 0.245 83 P C 0.810 178.078 177.300 -0.054 0.000 1.206 83 P CA 0.467 63.556 63.100 -0.019 0.000 0.781 83 P CB 0.034 31.726 31.700 -0.012 0.000 0.994 84 L N 0.390 121.551 121.223 -0.103 0.000 2.350 84 L HA 0.311 4.688 4.340 0.062 0.000 0.275 84 L C -0.012 176.868 176.870 0.018 0.000 1.099 84 L CA -0.265 54.527 54.840 -0.080 0.000 0.808 84 L CB 0.350 42.284 42.059 -0.209 0.000 1.149 84 L HN -0.252 nan 8.230 nan 0.000 0.442 85 D N 1.496 121.951 120.400 0.091 0.000 2.308 85 D HA 0.618 5.295 4.640 0.062 0.000 0.242 85 D C 0.361 176.712 176.300 0.085 0.000 1.059 85 D CA 0.480 54.517 54.000 0.062 0.000 0.830 85 D CB 1.845 42.667 40.800 0.037 0.000 1.161 85 D HN 0.775 nan 8.370 nan 0.000 0.494 86 G N 1.686 110.502 108.800 0.026 0.000 2.568 86 G HA2 -0.130 3.867 3.960 0.062 0.000 0.222 86 G HA3 -0.130 3.867 3.960 0.062 0.000 0.222 86 G C -0.595 174.314 174.900 0.015 0.000 1.321 86 G CA -0.648 44.433 45.100 -0.031 0.000 0.893 86 G HN 0.540 nan 8.290 nan 0.000 0.569 87 T N 0.604 115.097 114.554 -0.103 0.000 2.824 87 T HA 0.630 5.017 4.350 0.062 0.000 0.282 87 T C -1.336 173.240 174.700 -0.207 0.000 0.993 87 T CA -0.107 61.945 62.100 -0.080 0.000 0.967 87 T CB 1.408 70.201 68.868 -0.124 0.000 0.960 87 T HN 0.538 nan 8.240 nan 0.000 0.441 88 Y N 1.781 121.967 120.300 -0.191 0.000 2.331 88 Y HA 0.474 5.060 4.550 0.061 0.000 0.334 88 Y C 0.756 176.536 175.900 -0.200 0.000 0.960 88 Y CA -1.085 56.894 58.100 -0.201 0.000 1.130 88 Y CB 1.236 39.613 38.460 -0.140 0.000 1.164 88 Y HN 0.321 nan 8.280 nan 0.000 0.458 89 R N 2.619 122.918 120.500 -0.335 0.000 2.297 89 R HA 0.343 4.720 4.340 0.062 0.000 0.308 89 R C -0.871 175.348 176.300 -0.135 0.000 1.029 89 R CA -1.151 54.745 56.100 -0.339 0.000 0.929 89 R CB 1.218 31.067 30.300 -0.752 0.000 1.046 89 R HN 0.538 nan 8.270 nan 0.000 0.461 90 L N 4.518 125.726 121.223 -0.026 0.000 2.477 90 L HA 0.049 4.426 4.340 0.062 0.000 0.272 90 L C 0.630 177.447 176.870 -0.088 0.000 1.157 90 L CA 0.865 55.557 54.840 -0.247 0.000 0.889 90 L CB 0.359 42.115 42.059 -0.505 0.000 1.158 90 L HN 0.778 nan 8.230 nan 0.000 0.473 91 I N 2.798 123.384 120.570 0.025 0.000 3.718 91 I HA 0.165 4.372 4.170 0.062 0.000 0.297 91 I C -0.179 176.043 176.117 0.176 0.000 1.220 91 I CA 0.074 61.488 61.300 0.190 0.000 1.381 91 I CB 0.289 38.449 38.000 0.267 0.000 1.238 91 I HN 0.891 nan 8.210 nan 0.000 0.448 92 Q N 0.341 120.211 119.800 0.116 0.000 2.633 92 Q HA 0.386 4.763 4.340 0.062 0.000 0.289 92 Q C -1.288 174.823 176.000 0.184 0.000 0.940 92 Q CA -0.843 55.071 55.803 0.184 0.000 0.785 92 Q CB 1.340 30.123 28.738 0.074 0.000 1.467 92 Q HN 0.150 nan 8.270 nan 0.000 0.401 93 F N -1.341 118.718 119.950 0.181 0.000 2.603 93 F HA 0.925 5.471 4.527 0.032 0.000 0.317 93 F C -0.665 175.152 175.800 0.028 0.000 1.066 93 F CA -0.653 57.359 58.000 0.020 0.000 0.941 93 F CB 1.887 40.852 39.000 -0.058 0.000 1.291 93 F HN 0.878 nan 8.300 nan 0.000 0.472 94 H N -0.907 118.225 119.070 0.102 0.000 2.933 94 H HA 0.612 5.204 4.556 0.060 0.000 0.310 94 H C -2.292 172.867 175.328 -0.281 0.000 1.351 94 H CA -1.212 54.765 56.048 -0.119 0.000 1.137 94 H CB 1.596 31.286 29.762 -0.119 0.000 1.853 94 H HN 0.648 nan 8.280 nan 0.000 0.539 95 F N -0.107 119.774 119.950 -0.115 0.000 2.598 95 F HA 0.479 5.035 4.527 0.048 0.000 0.327 95 F C 0.285 176.106 175.800 0.035 0.000 1.057 95 F CA -0.681 57.350 58.000 0.051 0.000 0.957 95 F CB 1.776 40.904 39.000 0.213 0.000 1.278 95 F HN 0.401 nan 8.300 nan 0.000 0.484 96 H N 0.078 119.446 119.070 0.497 0.000 2.538 96 H HA 0.407 5.002 4.556 0.064 0.000 0.353 96 H C -1.388 174.270 175.328 0.550 0.000 1.109 96 H CA -0.898 55.357 56.048 0.346 0.000 1.192 96 H CB 2.143 32.056 29.762 0.252 0.000 1.555 96 H HN 0.831 nan 8.280 nan 0.000 0.518 97 W N 1.204 122.734 121.300 0.383 0.000 2.988 97 W HA 0.661 5.365 4.660 0.073 0.000 0.355 97 W C -0.899 175.817 176.519 0.328 0.000 1.233 97 W CA -1.344 56.190 57.345 0.314 0.000 1.176 97 W CB 0.507 30.175 29.460 0.346 0.000 1.477 97 W HN 0.700 nan 8.180 nan 0.000 0.582 98 G N -0.237 108.845 108.800 0.470 0.000 2.601 98 G HA2 0.426 4.423 3.960 0.062 0.000 0.317 98 G HA3 0.426 4.423 3.960 0.062 0.000 0.317 98 G C 0.279 175.402 174.900 0.372 0.000 1.246 98 G CA -0.405 44.918 45.100 0.371 0.000 1.012 98 G HN 0.932 nan 8.290 nan 0.000 0.494 99 S N -1.351 114.522 115.700 0.288 0.000 2.470 99 S HA 0.267 4.774 4.470 0.062 0.000 0.225 99 S C 0.745 175.447 174.600 0.170 0.000 1.006 99 S CA 0.156 58.488 58.200 0.221 0.000 0.934 99 S CB -0.204 63.107 63.200 0.184 0.000 0.778 99 S HN 0.310 nan 8.310 nan 0.000 0.517 100 L N 0.672 121.990 121.223 0.157 0.000 2.415 100 L HA 0.440 4.817 4.340 0.062 0.000 0.256 100 L C -0.247 176.673 176.870 0.083 0.000 1.010 100 L CA -0.790 54.112 54.840 0.103 0.000 0.826 100 L CB 1.867 43.976 42.059 0.084 0.000 1.405 100 L HN -0.107 nan 8.230 nan 0.000 0.410 101 D N 1.159 121.588 120.400 0.049 0.000 2.264 101 D HA -0.061 4.616 4.640 0.062 0.000 0.208 101 D C 1.647 177.950 176.300 0.005 0.000 0.966 101 D CA 1.042 55.061 54.000 0.032 0.000 0.864 101 D CB 0.183 40.991 40.800 0.014 0.000 0.933 101 D HN 0.802 nan 8.370 nan 0.000 0.499 102 G N 0.111 108.907 108.800 -0.007 0.000 3.026 102 G HA2 -0.002 3.995 3.960 0.062 0.000 0.208 102 G HA3 -0.002 3.995 3.960 0.062 0.000 0.208 102 G C 0.425 175.273 174.900 -0.087 0.000 1.169 102 G CA -0.063 45.007 45.100 -0.050 0.000 0.788 102 G HN 0.339 nan 8.290 nan 0.000 0.533 103 Q N -3.155 116.596 119.800 -0.081 0.000 2.534 103 Q HA 0.613 4.990 4.340 0.062 0.000 0.290 103 Q C 0.094 175.940 176.000 -0.256 0.000 0.991 103 Q CA -0.499 55.161 55.803 -0.239 0.000 0.783 103 Q CB 1.571 30.246 28.738 -0.105 0.000 1.470 103 Q HN 0.359 nan 8.270 nan 0.000 0.406 104 G N 0.638 109.010 108.800 -0.713 0.000 3.345 104 G HA2 -0.161 3.836 3.960 0.062 0.000 0.199 104 G HA3 -0.161 3.836 3.960 0.062 0.000 0.199 104 G C 0.054 174.779 174.900 -0.291 0.000 1.057 104 G CA 0.089 44.947 45.100 -0.405 0.000 0.865 104 G HN 1.138 nan 8.290 nan 0.000 0.449 105 S N 0.535 116.118 115.700 -0.194 0.000 2.603 105 S HA 0.602 5.109 4.470 0.062 0.000 0.268 105 S C 0.831 175.421 174.600 -0.016 0.000 1.317 105 S CA 0.612 58.863 58.200 0.086 0.000 1.012 105 S CB 2.102 65.520 63.200 0.364 0.000 0.926 105 S HN 0.377 nan 8.310 nan 0.000 0.539 106 E N 0.731 121.021 120.200 0.151 0.000 2.065 106 E HA 0.032 4.420 4.350 0.062 0.000 0.191 106 E C -0.088 176.496 176.600 -0.026 0.000 0.960 106 E CA 0.450 56.890 56.400 0.068 0.000 0.824 106 E CB -0.245 29.437 29.700 -0.030 0.000 0.793 106 E HN 0.779 nan 8.360 nan 0.000 0.459 107 H N 0.752 119.926 119.070 0.174 0.000 2.771 107 H HA 0.099 4.692 4.556 0.061 0.000 0.364 107 H C 0.149 175.629 175.328 0.254 0.000 1.133 107 H CA 0.570 56.732 56.048 0.190 0.000 1.423 107 H CB 0.778 30.690 29.762 0.251 0.000 1.425 107 H HN 0.056 nan 8.280 nan 0.000 0.606 108 T N -1.195 113.479 114.554 0.199 0.000 2.916 108 T HA 0.627 5.014 4.350 0.062 0.000 0.292 108 T C -0.858 173.820 174.700 -0.037 0.000 1.055 108 T CA -1.030 61.087 62.100 0.028 0.000 1.009 108 T CB 1.278 70.118 68.868 -0.048 0.000 1.118 108 T HN 0.279 nan 8.240 nan 0.000 0.497 109 V N 2.301 122.140 119.914 -0.126 0.000 2.376 109 V HA 0.352 4.510 4.120 0.062 0.000 0.287 109 V C -0.578 175.439 176.094 -0.127 0.000 1.015 109 V CA -0.695 61.509 62.300 -0.160 0.000 0.834 109 V CB 0.809 32.571 31.823 -0.101 0.000 1.001 109 V HN 1.113 nan 8.190 nan 0.000 0.428 110 D N 4.797 125.128 120.400 -0.116 0.000 2.708 110 D HA -0.182 4.495 4.640 0.062 0.000 0.236 110 D C 1.054 177.317 176.300 -0.061 0.000 1.146 110 D CA 0.955 54.925 54.000 -0.049 0.000 0.662 110 D CB -0.455 40.354 40.800 0.015 0.000 1.059 110 D HN 0.819 nan 8.370 nan 0.000 0.428 111 K N -2.724 117.628 120.400 -0.080 0.000 3.547 111 K HA -0.261 4.096 4.320 0.062 0.000 0.309 111 K C 0.556 177.086 176.600 -0.117 0.000 1.324 111 K CA 1.266 57.504 56.287 -0.081 0.000 0.988 111 K CB -1.399 31.066 32.500 -0.058 0.000 1.261 111 K HN 0.581 nan 8.250 nan 0.000 0.444 112 K N 2.457 122.760 120.400 -0.161 0.000 2.379 112 K HA 0.092 4.450 4.320 0.062 0.000 0.284 112 K C -0.373 176.045 176.600 -0.303 0.000 1.044 112 K CA 0.237 56.368 56.287 -0.260 0.000 0.974 112 K CB 0.461 32.745 32.500 -0.360 0.000 0.962 112 K HN -0.010 nan 8.250 nan 0.000 0.474 113 K N 3.583 123.802 120.400 -0.301 0.000 2.183 113 K HA 0.173 4.530 4.320 0.062 0.000 0.274 113 K C -0.870 175.527 176.600 -0.339 0.000 1.009 113 K CA -0.566 55.555 56.287 -0.277 0.000 0.888 113 K CB 0.824 33.148 32.500 -0.293 0.000 1.078 113 K HN 0.377 nan 8.250 nan 0.000 0.459 114 Y N 0.078 120.264 120.300 -0.190 0.000 2.392 114 Y HA 0.173 4.761 4.550 0.063 0.000 0.323 114 Y C 1.448 177.326 175.900 -0.037 0.000 1.291 114 Y CA -0.202 57.843 58.100 -0.093 0.000 1.345 114 Y CB 0.996 39.440 38.460 -0.027 0.000 1.320 114 Y HN 0.731 nan 8.280 nan 0.000 0.518 115 A N 0.908 123.847 122.820 0.199 0.000 2.019 115 A HA 0.329 4.686 4.320 0.062 0.000 0.219 115 A C 0.806 178.519 177.584 0.216 0.000 1.164 115 A CA 1.664 53.784 52.037 0.140 0.000 0.644 115 A CB -0.569 18.495 19.000 0.106 0.000 0.805 115 A HN 0.780 nan 8.150 nan 0.000 0.449 116 A N -1.844 121.155 122.820 0.298 0.000 2.540 116 A HA 0.658 5.015 4.320 0.062 0.000 0.291 116 A C -1.046 176.792 177.584 0.423 0.000 1.083 116 A CA -0.221 52.057 52.037 0.403 0.000 0.650 116 A CB 0.673 19.951 19.000 0.464 0.000 1.292 116 A HN 0.217 nan 8.150 nan 0.000 0.435 117 E N 0.017 120.481 120.200 0.440 0.000 2.291 117 E HA 0.496 4.884 4.350 0.062 0.000 0.276 117 E C -2.013 174.683 176.600 0.160 0.000 0.896 117 E CA -0.653 55.913 56.400 0.277 0.000 0.774 117 E CB 1.743 31.576 29.700 0.222 0.000 1.227 117 E HN 0.770 nan 8.360 nan 0.000 0.413 118 L N 4.775 126.018 121.223 0.033 0.000 2.292 118 L HA 0.398 4.775 4.340 0.062 0.000 0.284 118 L C -1.408 175.382 176.870 -0.133 0.000 1.065 118 L CA -0.025 54.635 54.840 -0.299 0.000 0.806 118 L CB 0.821 42.688 42.059 -0.319 0.000 1.175 118 L HN 0.613 nan 8.230 nan 0.000 0.431 119 H N 5.678 124.588 119.070 -0.266 0.000 2.587 119 H HA 0.451 5.044 4.556 0.062 0.000 0.325 119 H C -0.990 174.231 175.328 -0.179 0.000 1.012 119 H CA -0.869 55.084 56.048 -0.158 0.000 1.213 119 H CB 1.325 30.977 29.762 -0.184 0.000 1.431 119 H HN 0.505 nan 8.280 nan 0.000 0.492 120 L N 4.757 126.018 121.223 0.063 0.000 2.262 120 L HA 0.268 4.645 4.340 0.062 0.000 0.288 120 L C -0.470 176.347 176.870 -0.088 0.000 1.035 120 L CA -0.672 54.176 54.840 0.013 0.000 0.820 120 L CB 1.097 43.211 42.059 0.092 0.000 1.204 120 L HN 0.357 nan 8.230 nan 0.000 0.424 121 V N 2.829 122.653 119.914 -0.150 0.000 2.394 121 V HA 0.399 4.556 4.120 0.062 0.000 0.282 121 V C -0.539 175.457 176.094 -0.163 0.000 1.031 121 V CA -0.644 61.635 62.300 -0.035 0.000 0.881 121 V CB 1.016 32.933 31.823 0.158 0.000 0.982 121 V HN 0.642 nan 8.190 nan 0.000 0.451 122 H N 3.370 122.537 119.070 0.161 0.000 2.768 122 H HA 0.652 5.246 4.556 0.063 0.000 0.371 122 H C -0.817 174.736 175.328 0.375 0.000 1.151 122 H CA -0.693 55.469 56.048 0.190 0.000 1.165 122 H CB 1.611 31.430 29.762 0.095 0.000 1.722 122 H HN 0.782 nan 8.280 nan 0.000 0.543 123 W N 1.106 122.630 121.300 0.374 0.000 2.761 123 W HA 0.447 5.143 4.660 0.059 0.000 0.340 123 W C -0.787 175.750 176.519 0.030 0.000 1.072 123 W CA -0.903 56.598 57.345 0.260 0.000 1.215 123 W CB 1.049 30.663 29.460 0.258 0.000 1.420 123 W HN 0.449 nan 8.180 nan 0.000 0.519 124 N N 2.210 120.913 118.700 0.005 0.000 2.416 124 N HA -0.019 4.758 4.740 0.062 0.000 0.265 124 N C 1.409 176.811 175.510 -0.180 0.000 1.195 124 N CA 0.647 53.337 53.050 -0.601 0.000 0.943 124 N CB 1.243 39.372 38.487 -0.596 0.000 1.115 124 N HN 0.517 nan 8.380 nan 0.000 0.481 125 T N 1.132 115.448 114.554 -0.397 0.000 2.977 125 T HA -0.191 4.196 4.350 0.062 0.000 0.271 125 T C 1.581 176.224 174.700 -0.095 0.000 1.105 125 T CA 1.139 63.109 62.100 -0.216 0.000 1.116 125 T CB -0.128 68.554 68.868 -0.310 0.000 0.878 125 T HN 0.703 nan 8.240 nan 0.000 0.509 126 K N 0.171 120.387 120.400 -0.306 0.000 2.281 126 K HA -0.158 4.199 4.320 0.062 0.000 0.203 126 K C 1.003 177.407 176.600 -0.327 0.000 1.046 126 K CA 1.175 57.230 56.287 -0.386 0.000 0.938 126 K CB -0.461 31.673 32.500 -0.611 0.000 0.737 126 K HN 0.441 nan 8.250 nan 0.000 0.458 127 Y N 0.138 120.485 120.300 0.079 0.000 2.457 127 Y HA 0.271 4.857 4.550 0.061 0.000 0.263 127 Y C 1.844 177.801 175.900 0.095 0.000 1.164 127 Y CA -0.035 58.105 58.100 0.066 0.000 1.274 127 Y CB 0.645 39.124 38.460 0.033 0.000 1.097 127 Y HN 0.389 nan 8.280 nan 0.000 0.523 128 G N 0.655 109.648 108.800 0.321 0.000 2.550 128 G HA2 -0.347 3.650 3.960 0.062 0.000 0.233 128 G HA3 -0.347 3.650 3.960 0.062 0.000 0.233 128 G C -0.062 174.890 174.900 0.086 0.000 1.170 128 G CA 0.661 45.907 45.100 0.243 0.000 0.693 128 G HN 0.509 nan 8.290 nan 0.000 0.512 129 D N -1.813 118.456 120.400 -0.219 0.000 2.583 129 D HA 0.588 5.265 4.640 0.062 0.000 0.248 129 D C 0.596 176.394 176.300 -0.837 0.000 1.209 129 D CA -0.406 53.179 54.000 -0.692 0.000 0.848 129 D CB 0.200 40.815 40.800 -0.308 0.000 1.431 129 D HN 0.234 nan 8.370 nan 0.000 0.436 130 F N 1.141 120.337 119.950 -1.257 0.000 2.126 130 F HA 0.024 4.591 4.527 0.066 0.000 0.299 130 F C 2.152 177.741 175.800 -0.352 0.000 1.096 130 F CA 2.470 59.977 58.000 -0.821 0.000 1.255 130 F CB -0.385 38.207 39.000 -0.680 0.000 0.997 130 F HN 0.529 nan 8.300 nan 0.000 0.479 131 G N 0.217 108.913 108.800 -0.173 0.000 2.432 131 G HA2 -0.223 3.774 3.960 0.062 0.000 0.219 131 G HA3 -0.223 3.774 3.960 0.062 0.000 0.219 131 G C 1.748 176.517 174.900 -0.219 0.000 1.135 131 G CA 0.639 45.643 45.100 -0.159 0.000 0.767 131 G HN 0.204 nan 8.290 nan 0.000 0.550 132 K N 0.720 120.998 120.400 -0.204 0.000 2.167 132 K HA 0.181 4.538 4.320 0.062 0.000 0.203 132 K C 2.854 179.296 176.600 -0.264 0.000 1.052 132 K CA 0.932 57.112 56.287 -0.179 0.000 0.956 132 K CB -0.475 31.973 32.500 -0.086 0.000 0.735 132 K HN 0.251 nan 8.250 nan 0.000 0.451 133 A N 1.532 124.203 122.820 -0.247 0.000 1.933 133 A HA -0.122 4.235 4.320 0.062 0.000 0.218 133 A C 2.224 179.609 177.584 -0.332 0.000 1.175 133 A CA 1.817 53.730 52.037 -0.206 0.000 0.628 133 A CB -0.736 18.282 19.000 0.031 0.000 0.814 133 A HN 0.157 nan 8.150 nan 0.000 0.444 134 V N -2.542 117.105 119.914 -0.446 0.000 3.305 134 V HA -0.135 4.023 4.120 0.062 0.000 0.269 134 V C 1.471 177.412 176.094 -0.255 0.000 1.157 134 V CA 1.753 63.825 62.300 -0.381 0.000 1.157 134 V CB -1.060 30.486 31.823 -0.461 0.000 0.772 134 V HN 0.625 nan 8.190 nan 0.000 0.498 135 Q N 0.247 119.890 119.800 -0.263 0.000 2.365 135 Q HA 0.203 4.580 4.340 0.062 0.000 0.203 135 Q C -0.111 175.747 176.000 -0.237 0.000 0.929 135 Q CA 0.114 55.791 55.803 -0.209 0.000 0.948 135 Q CB 0.241 28.868 28.738 -0.184 0.000 1.043 135 Q HN 0.648 nan 8.270 nan 0.000 0.505 136 Q N -0.336 119.283 119.800 -0.301 0.000 2.365 136 Q HA 0.237 4.614 4.340 0.062 0.000 0.269 136 Q C -2.057 173.860 176.000 -0.138 0.000 1.061 136 Q CA -2.398 53.217 55.803 -0.313 0.000 0.816 136 Q CB 1.295 29.605 28.738 -0.714 0.000 1.325 136 Q HN -0.135 nan 8.270 nan 0.000 0.446 137 P HA -0.123 nan 4.420 nan 0.000 0.220 137 P C 0.101 177.426 177.300 0.041 0.000 1.148 137 P CA 1.318 64.418 63.100 -0.001 0.000 0.803 137 P CB 0.317 32.029 31.700 0.020 0.000 0.782 138 D N -1.937 118.519 120.400 0.093 0.000 2.772 138 D HA 0.168 4.845 4.640 0.062 0.000 0.272 138 D C 1.448 177.926 176.300 0.297 0.000 1.314 138 D CA -0.482 53.632 54.000 0.190 0.000 0.835 138 D CB -0.876 40.059 40.800 0.224 0.000 1.080 138 D HN 0.021 nan 8.370 nan 0.000 0.482 139 G N 0.043 108.943 108.800 0.167 0.000 2.453 139 G HA2 0.171 4.168 3.960 0.062 0.000 0.215 139 G HA3 0.171 4.168 3.960 0.062 0.000 0.215 139 G C 0.575 175.645 174.900 0.284 0.000 1.147 139 G CA 0.162 45.376 45.100 0.190 0.000 0.802 139 G HN 0.279 nan 8.290 nan 0.000 0.535 140 L N -0.108 121.257 121.223 0.236 0.000 2.341 140 L HA 0.752 5.129 4.340 0.062 0.000 0.267 140 L C -0.720 176.201 176.870 0.084 0.000 1.009 140 L CA -1.140 53.845 54.840 0.243 0.000 0.819 140 L CB 2.441 44.537 42.059 0.062 0.000 1.323 140 L HN 0.035 nan 8.230 nan 0.000 0.425 141 A N 1.961 124.773 122.820 -0.013 0.000 2.353 141 A HA 0.736 5.093 4.320 0.062 0.000 0.299 141 A C -1.126 176.326 177.584 -0.222 0.000 1.089 141 A CA -0.434 51.381 52.037 -0.371 0.000 0.736 141 A CB 1.576 20.077 19.000 -0.832 0.000 1.195 141 A HN 0.335 nan 8.150 nan 0.000 0.447 142 V N 3.314 122.935 119.914 -0.488 0.000 2.384 142 V HA 0.384 4.541 4.120 0.062 0.000 0.287 142 V C -0.510 175.397 176.094 -0.312 0.000 1.020 142 V CA -0.525 61.485 62.300 -0.483 0.000 0.850 142 V CB 1.363 32.517 31.823 -1.115 0.000 0.987 142 V HN 0.809 nan 8.190 nan 0.000 0.436 143 L N 5.222 126.419 121.223 -0.043 0.000 2.260 143 L HA 0.779 5.156 4.340 0.062 0.000 0.289 143 L C 0.580 177.515 176.870 0.108 0.000 1.057 143 L CA 0.437 55.284 54.840 0.012 0.000 0.811 143 L CB 0.708 42.799 42.059 0.052 0.000 1.184 143 L HN 0.714 nan 8.230 nan 0.000 0.429 144 G N 6.405 115.296 108.800 0.152 0.000 2.372 144 G HA2 0.650 4.647 3.960 0.062 0.000 0.323 144 G HA3 0.650 4.647 3.960 0.062 0.000 0.323 144 G C -0.960 173.898 174.900 -0.070 0.000 1.152 144 G CA -0.447 44.778 45.100 0.208 0.000 0.906 144 G HN 0.588 nan 8.290 nan 0.000 0.460 145 I N 1.708 122.213 120.570 -0.107 0.000 2.478 145 I HA 0.291 4.498 4.170 0.062 0.000 0.287 145 I C -0.840 175.181 176.117 -0.161 0.000 1.042 145 I CA -0.655 60.553 61.300 -0.154 0.000 1.067 145 I CB 2.030 40.009 38.000 -0.035 0.000 1.233 145 I HN 0.244 nan 8.210 nan 0.000 0.431 146 F N 5.863 125.779 119.950 -0.058 0.000 2.418 146 F HA 0.362 4.926 4.527 0.062 0.000 0.341 146 F C 0.001 175.740 175.800 -0.101 0.000 1.120 146 F CA -0.345 57.534 58.000 -0.202 0.000 1.232 146 F CB 0.534 39.039 39.000 -0.825 0.000 1.175 146 F HN 0.156 nan 8.300 nan 0.000 0.569 147 L N 3.283 124.645 121.223 0.231 0.000 2.322 147 L HA 0.448 4.825 4.340 0.062 0.000 0.281 147 L C -0.267 176.750 176.870 0.245 0.000 1.014 147 L CA -0.776 54.187 54.840 0.204 0.000 0.815 147 L CB 1.602 43.786 42.059 0.208 0.000 1.247 147 L HN 0.594 nan 8.230 nan 0.000 0.421 148 K N 1.741 122.265 120.400 0.206 0.000 2.281 148 K HA 0.828 5.185 4.320 0.062 0.000 0.242 148 K C -1.196 175.459 176.600 0.093 0.000 0.971 148 K CA -0.936 55.475 56.287 0.207 0.000 0.834 148 K CB 2.039 34.681 32.500 0.237 0.000 1.181 148 K HN 0.156 nan 8.250 nan 0.000 0.435 149 V N 1.588 121.536 119.914 0.058 0.000 2.383 149 V HA 0.519 4.676 4.120 0.062 0.000 0.275 149 V C 0.393 176.496 176.094 0.014 0.000 1.036 149 V CA 0.474 62.782 62.300 0.013 0.000 0.889 149 V CB 0.443 32.263 31.823 -0.005 0.000 0.985 149 V HN 1.098 nan 8.190 nan 0.000 0.459 150 G N 3.639 112.442 108.800 0.006 0.000 3.078 150 G HA2 0.315 4.312 3.960 0.062 0.000 0.131 150 G HA3 0.315 4.312 3.960 0.062 0.000 0.131 150 G C -0.106 174.794 174.900 -0.000 0.000 1.219 150 G CA 0.311 45.415 45.100 0.007 0.000 1.319 150 G HN 0.794 nan 8.290 nan 0.000 0.653 151 S N 0.462 116.166 115.700 0.006 0.000 2.592 151 S HA 0.653 5.160 4.470 0.062 0.000 0.271 151 S C 0.580 175.180 174.600 0.000 0.000 1.326 151 S CA 0.441 58.643 58.200 0.003 0.000 1.024 151 S CB 1.293 64.498 63.200 0.008 0.000 0.921 151 S HN 1.769 nan 8.310 nan 0.000 0.527 152 A N 1.373 124.192 122.820 -0.003 0.000 2.483 152 A HA 0.382 4.739 4.320 0.062 0.000 0.238 152 A C 0.334 177.927 177.584 0.014 0.000 1.070 152 A CA -0.275 51.759 52.037 -0.004 0.000 0.770 152 A CB -0.168 18.831 19.000 -0.003 0.000 1.008 152 A HN 0.804 nan 8.150 nan 0.000 0.497 153 K N 2.953 123.367 120.400 0.022 0.000 2.268 153 K HA 0.434 4.792 4.320 0.062 0.000 0.276 153 K C -2.246 174.396 176.600 0.070 0.000 1.080 153 K CA -2.080 54.238 56.287 0.051 0.000 0.910 153 K CB 1.014 33.556 32.500 0.070 0.000 1.163 153 K HN 0.296 nan 8.250 nan 0.000 0.465 154 P HA -0.089 nan 4.420 nan 0.000 0.216 154 P C 0.838 178.205 177.300 0.112 0.000 1.150 154 P CA 1.039 64.181 63.100 0.071 0.000 0.837 154 P CB 0.291 32.021 31.700 0.050 0.000 0.786 155 G N -0.742 108.133 108.800 0.124 0.000 2.679 155 G HA2 -0.161 3.837 3.960 0.062 0.000 0.212 155 G HA3 -0.161 3.837 3.960 0.062 0.000 0.212 155 G C 1.251 176.358 174.900 0.345 0.000 1.137 155 G CA 0.087 45.295 45.100 0.180 0.000 0.787 155 G HN 0.220 nan 8.290 nan 0.000 0.534 156 L N -0.136 121.257 121.223 0.283 0.000 2.446 156 L HA 0.264 4.642 4.340 0.062 0.000 0.219 156 L C 2.475 179.502 176.870 0.260 0.000 1.116 156 L CA 1.063 56.094 54.840 0.318 0.000 0.844 156 L CB 0.053 42.238 42.059 0.210 0.000 0.970 156 L HN 0.206 nan 8.230 nan 0.000 0.457 157 Q N 0.008 119.932 119.800 0.207 0.000 2.167 157 Q HA -0.184 4.194 4.340 0.062 0.000 0.202 157 Q C 2.089 178.193 176.000 0.173 0.000 0.970 157 Q CA 1.675 57.563 55.803 0.141 0.000 0.855 157 Q CB -0.049 28.748 28.738 0.098 0.000 0.911 157 Q HN 0.421 nan 8.270 nan 0.000 0.438 158 K N -0.893 119.670 120.400 0.271 0.000 2.147 158 K HA -0.090 4.267 4.320 0.062 0.000 0.205 158 K C 1.903 178.696 176.600 0.320 0.000 1.049 158 K CA 1.260 57.724 56.287 0.295 0.000 0.936 158 K CB -0.010 32.717 32.500 0.377 0.000 0.722 158 K HN 0.094 nan 8.250 nan 0.000 0.446 159 V N 0.844 120.915 119.914 0.260 0.000 2.261 159 V HA -0.231 3.927 4.120 0.062 0.000 0.246 159 V C 2.279 178.288 176.094 -0.140 0.000 1.047 159 V CA 1.503 63.785 62.300 -0.030 0.000 1.015 159 V CB -0.363 31.486 31.823 0.044 0.000 0.642 159 V HN 0.065 nan 8.190 nan 0.000 0.446 160 V N 0.244 120.151 119.914 -0.012 0.000 2.324 160 V HA -0.287 3.870 4.120 0.062 0.000 0.250 160 V C 2.150 178.199 176.094 -0.076 0.000 1.060 160 V CA 2.279 64.552 62.300 -0.045 0.000 1.042 160 V CB -0.650 31.178 31.823 0.008 0.000 0.650 160 V HN 0.587 nan 8.190 nan 0.000 0.450 161 D N -0.915 119.476 120.400 -0.015 0.000 2.347 161 D HA -0.039 4.638 4.640 0.062 0.000 0.215 161 D C 1.798 178.076 176.300 -0.037 0.000 0.976 161 D CA 0.714 54.706 54.000 -0.015 0.000 0.884 161 D CB 0.509 41.325 40.800 0.027 0.000 0.915 161 D HN 0.371 nan 8.370 nan 0.000 0.526 162 V N 0.619 120.492 119.914 -0.068 0.000 3.608 162 V HA 0.016 4.173 4.120 0.062 0.000 0.269 162 V C 2.021 177.991 176.094 -0.207 0.000 1.245 162 V CA 0.317 62.558 62.300 -0.099 0.000 1.138 162 V CB -0.147 31.640 31.823 -0.060 0.000 0.841 162 V HN 0.122 nan 8.190 nan 0.000 0.451 163 L N -0.446 120.610 121.223 -0.279 0.000 2.191 163 L HA -0.113 4.264 4.340 0.062 0.000 0.212 163 L C 2.063 178.815 176.870 -0.196 0.000 1.103 163 L CA 1.416 56.055 54.840 -0.335 0.000 0.769 163 L CB -0.605 41.218 42.059 -0.394 0.000 0.908 163 L HN 0.303 nan 8.230 nan 0.000 0.438 164 D N -0.428 119.893 120.400 -0.132 0.000 2.350 164 D HA -0.101 4.576 4.640 0.062 0.000 0.216 164 D C 2.151 178.406 176.300 -0.075 0.000 0.968 164 D CA 1.251 55.200 54.000 -0.086 0.000 0.894 164 D CB 0.184 40.949 40.800 -0.059 0.000 0.909 164 D HN 0.354 nan 8.370 nan 0.000 0.520 165 S N -0.131 115.516 115.700 -0.089 0.000 2.556 165 S HA 0.033 4.540 4.470 0.062 0.000 0.216 165 S C 1.213 175.767 174.600 -0.077 0.000 0.970 165 S CA -0.419 57.739 58.200 -0.069 0.000 0.912 165 S CB -0.334 62.832 63.200 -0.056 0.000 0.790 165 S HN 0.344 nan 8.310 nan 0.000 0.504 166 I N -2.000 118.506 120.570 -0.107 0.000 3.061 166 I HA 0.515 4.722 4.170 0.062 0.000 0.341 166 I C 0.929 177.001 176.117 -0.075 0.000 1.457 166 I CA -0.738 60.505 61.300 -0.096 0.000 0.921 166 I CB 0.559 38.479 38.000 -0.134 0.000 1.845 166 I HN -0.051 nan 8.210 nan 0.000 0.535 167 K N 1.601 121.967 120.400 -0.057 0.000 2.097 167 K HA -0.024 4.333 4.320 0.062 0.000 0.205 167 K C 0.647 177.240 176.600 -0.011 0.000 1.050 167 K CA 1.789 58.052 56.287 -0.039 0.000 0.938 167 K CB 0.146 32.628 32.500 -0.030 0.000 0.718 167 K HN 0.702 nan 8.250 nan 0.000 0.442 168 T N -1.612 112.938 114.554 -0.006 0.000 2.942 168 T HA 0.247 4.634 4.350 0.062 0.000 0.289 168 T C -0.700 174.008 174.700 0.013 0.000 1.044 168 T CA -1.097 61.009 62.100 0.010 0.000 1.023 168 T CB 1.931 70.802 68.868 0.006 0.000 1.123 168 T HN 0.079 nan 8.240 nan 0.000 0.512 169 K N 0.208 120.622 120.400 0.024 0.000 2.511 169 K HA 0.302 4.659 4.320 0.062 0.000 0.280 169 K C 1.420 178.017 176.600 -0.004 0.000 1.008 169 K CA 1.369 57.666 56.287 0.016 0.000 1.050 169 K CB -0.708 31.794 32.500 0.004 0.000 0.889 169 K HN 1.152 nan 8.250 nan 0.000 0.484 170 G N 3.107 111.904 108.800 -0.005 0.000 2.217 170 G HA2 -0.239 3.758 3.960 0.062 0.000 0.246 170 G HA3 -0.239 3.758 3.960 0.062 0.000 0.246 170 G C -0.281 174.610 174.900 -0.015 0.000 0.990 170 G CA 0.035 45.127 45.100 -0.013 0.000 0.627 170 G HN 0.588 nan 8.290 nan 0.000 0.522 171 K N 1.232 121.623 120.400 -0.015 0.000 2.237 171 K HA 0.552 4.909 4.320 0.062 0.000 0.270 171 K C 0.362 176.943 176.600 -0.033 0.000 1.015 171 K CA 0.606 56.878 56.287 -0.024 0.000 0.949 171 K CB 1.484 33.967 32.500 -0.029 0.000 0.976 171 K HN 0.661 nan 8.250 nan 0.000 0.472 172 S N -0.310 115.367 115.700 -0.038 0.000 2.618 172 S HA 0.832 5.340 4.470 0.062 0.000 0.277 172 S C -1.261 173.312 174.600 -0.045 0.000 1.138 172 S CA -1.007 57.164 58.200 -0.048 0.000 0.844 172 S CB 2.180 65.357 63.200 -0.038 0.000 1.127 172 S HN 0.683 nan 8.310 nan 0.000 0.474 173 A N 0.682 123.472 122.820 -0.049 0.000 2.572 173 A HA 0.666 5.023 4.320 0.062 0.000 0.295 173 A C -0.955 176.639 177.584 0.017 0.000 1.072 173 A CA -0.689 51.336 52.037 -0.021 0.000 0.691 173 A CB 1.264 20.248 19.000 -0.028 0.000 1.291 173 A HN 0.930 nan 8.150 nan 0.000 0.404 174 D N 0.234 120.654 120.400 0.034 0.000 2.488 174 D HA 0.131 4.808 4.640 0.062 0.000 0.238 174 D C -1.196 175.193 176.300 0.149 0.000 1.138 174 D CA 0.921 54.952 54.000 0.052 0.000 0.873 174 D CB 0.284 41.098 40.800 0.023 0.000 1.183 174 D HN 0.340 nan 8.370 nan 0.000 0.458 175 F N 2.983 122.877 119.950 -0.093 0.000 2.520 175 F HA 0.092 4.749 4.527 0.216 0.000 0.371 175 F C -0.079 175.672 175.800 -0.081 0.000 1.540 175 F CA -0.472 57.466 58.000 -0.103 0.000 1.091 175 F CB 0.314 39.210 39.000 -0.173 0.000 1.488 175 F HN 0.141 nan 8.300 nan 0.000 0.538 176 T N -1.673 112.794 114.554 -0.145 0.000 2.882 176 T HA 0.231 4.618 4.350 0.062 0.000 0.287 176 T C 0.615 175.213 174.700 -0.169 0.000 1.014 176 T CA -0.380 61.643 62.100 -0.129 0.000 1.049 176 T CB 0.940 69.768 68.868 -0.067 0.000 1.001 176 T HN 0.371 nan 8.240 nan 0.000 0.525 177 N N -0.619 118.029 118.700 -0.088 0.000 2.754 177 N HA -0.176 4.601 4.740 0.062 0.000 0.248 177 N C -0.884 174.591 175.510 -0.059 0.000 1.093 177 N CA 0.434 53.448 53.050 -0.060 0.000 0.699 177 N CB -1.516 36.934 38.487 -0.063 0.000 1.016 177 N HN 0.726 nan 8.380 nan 0.000 0.552 178 F N 1.691 121.518 119.950 -0.204 0.000 2.404 178 F HA 0.367 4.819 4.527 -0.125 0.000 0.339 178 F C 0.252 176.116 175.800 0.107 0.000 1.105 178 F CA -0.985 56.942 58.000 -0.122 0.000 1.087 178 F CB 0.977 39.849 39.000 -0.213 0.000 1.143 178 F HN -0.114 nan 8.300 nan 0.000 0.491 179 D N 8.077 127.969 120.400 -0.847 0.000 2.427 179 D HA 0.314 4.991 4.640 0.062 0.000 0.226 179 D C -1.902 174.069 176.300 -0.548 0.000 1.076 179 D CA -2.551 51.190 54.000 -0.432 0.000 0.849 179 D CB 1.732 42.376 40.800 -0.259 0.000 1.052 179 D HN 0.267 nan 8.370 nan 0.000 0.515 180 P HA -0.050 nan 4.420 nan 0.000 0.230 180 P C 1.085 178.446 177.300 0.103 0.000 1.158 180 P CA 0.334 63.494 63.100 0.100 0.000 0.769 180 P CB 0.410 32.155 31.700 0.075 0.000 0.807 181 R N -0.110 120.447 120.500 0.096 0.000 2.159 181 R HA -0.039 4.339 4.340 0.062 0.000 0.237 181 R C 2.399 178.723 176.300 0.040 0.000 1.131 181 R CA 1.365 57.528 56.100 0.104 0.000 0.982 181 R CB -1.051 29.286 30.300 0.062 0.000 0.868 181 R HN 0.238 nan 8.270 nan 0.000 0.453 182 G N 0.190 108.984 108.800 -0.011 0.000 2.776 182 G HA2 -0.086 3.911 3.960 0.062 0.000 0.209 182 G HA3 -0.086 3.911 3.960 0.062 0.000 0.209 182 G C 1.094 176.041 174.900 0.079 0.000 1.145 182 G CA 0.085 45.194 45.100 0.015 0.000 0.791 182 G HN 0.181 nan 8.290 nan 0.000 0.530 183 L N -0.054 121.224 121.223 0.090 0.000 2.640 183 L HA 0.394 4.771 4.340 0.062 0.000 0.230 183 L C 0.353 177.262 176.870 0.066 0.000 1.123 183 L CA -0.158 54.743 54.840 0.102 0.000 0.900 183 L CB 0.173 42.268 42.059 0.060 0.000 1.146 183 L HN 0.065 nan 8.230 nan 0.000 0.484 184 L N 1.430 122.683 121.223 0.050 0.000 2.325 184 L HA 0.414 4.791 4.340 0.062 0.000 0.279 184 L C -1.910 174.969 176.870 0.015 0.000 1.054 184 L CA -1.808 53.047 54.840 0.024 0.000 0.804 184 L CB 0.843 42.903 42.059 0.003 0.000 1.200 184 L HN -0.153 nan 8.230 nan 0.000 0.436 185 P HA 0.154 nan 4.420 nan 0.000 0.277 185 P C 0.055 177.346 177.300 -0.016 0.000 1.271 185 P CA -0.455 62.645 63.100 0.000 0.000 0.795 185 P CB 1.116 32.814 31.700 -0.003 0.000 1.101 186 E N -0.567 119.622 120.200 -0.019 0.000 2.031 186 E HA -0.084 4.303 4.350 0.062 0.000 0.193 186 E C 0.799 177.375 176.600 -0.041 0.000 0.994 186 E CA 1.133 57.516 56.400 -0.028 0.000 0.800 186 E CB -0.193 29.491 29.700 -0.027 0.000 0.752 186 E HN 0.334 nan 8.360 nan 0.000 0.447 187 S N -0.289 115.379 115.700 -0.053 0.000 2.554 187 S HA 0.227 4.734 4.470 0.062 0.000 0.278 187 S C 0.442 175.005 174.600 -0.063 0.000 1.242 187 S CA -0.513 57.644 58.200 -0.071 0.000 1.051 187 S CB 0.675 63.808 63.200 -0.112 0.000 0.986 187 S HN 0.152 nan 8.310 nan 0.000 0.502 188 L N 2.844 124.041 121.223 -0.043 0.000 2.741 188 L HA 0.279 4.656 4.340 0.062 0.000 0.237 188 L C -0.148 176.764 176.870 0.070 0.000 1.178 188 L CA -0.272 54.570 54.840 0.004 0.000 0.973 188 L CB -0.112 41.950 42.059 0.005 0.000 1.255 188 L HN 0.531 nan 8.230 nan 0.000 0.498 189 D N 1.323 121.683 120.400 -0.066 0.000 2.488 189 D HA 0.148 4.825 4.640 0.062 0.000 0.238 189 D C -0.399 175.828 176.300 -0.121 0.000 1.138 189 D CA 0.822 54.724 54.000 -0.162 0.000 0.873 189 D CB 0.523 41.015 40.800 -0.513 0.000 1.183 189 D HN 0.141 nan 8.370 nan 0.000 0.458 190 Y N -1.048 119.208 120.300 -0.074 0.000 2.655 190 Y HA 0.642 5.229 4.550 0.062 0.000 0.336 190 Y C -1.295 174.564 175.900 -0.069 0.000 1.154 190 Y CA -1.495 56.544 58.100 -0.103 0.000 1.055 190 Y CB 1.042 39.495 38.460 -0.012 0.000 1.295 190 Y HN 0.218 nan 8.280 nan 0.000 0.465 191 W N 0.703 122.257 121.300 0.423 0.000 2.627 191 W HA 0.634 5.330 4.660 0.061 0.000 0.339 191 W C -0.718 176.046 176.519 0.407 0.000 1.058 191 W CA -0.754 56.785 57.345 0.322 0.000 1.223 191 W CB 2.260 31.875 29.460 0.258 0.000 1.389 191 W HN 0.702 nan 8.180 nan 0.000 0.541 192 T N 2.361 117.259 114.554 0.574 0.000 2.933 192 T HA 0.656 5.043 4.350 0.062 0.000 0.305 192 T C -1.715 173.238 174.700 0.422 0.000 1.092 192 T CA -0.233 62.123 62.100 0.427 0.000 1.008 192 T CB 1.350 70.418 68.868 0.333 0.000 1.102 192 T HN 0.325 nan 8.240 nan 0.000 0.469 193 Y N 1.928 122.358 120.300 0.216 0.000 2.624 193 Y HA 0.770 5.357 4.550 0.062 0.000 0.334 193 Y C -3.276 172.750 175.900 0.210 0.000 1.155 193 Y CA -2.568 55.639 58.100 0.178 0.000 1.046 193 Y CB 0.669 39.218 38.460 0.149 0.000 1.316 193 Y HN 0.394 nan 8.280 nan 0.000 0.457 194 P HA 0.525 nan 4.420 nan 0.000 0.286 194 P C -0.455 176.921 177.300 0.126 0.000 1.269 194 P CA 0.384 63.511 63.100 0.045 0.000 0.787 194 P CB 1.939 33.703 31.700 0.106 0.000 0.920 195 G N 1.623 110.499 108.800 0.126 0.000 2.896 195 G HA2 0.630 4.627 3.960 0.062 0.000 0.247 195 G HA3 0.630 4.627 3.960 0.062 0.000 0.247 195 G C -1.041 174.032 174.900 0.288 0.000 1.187 195 G CA -0.356 44.932 45.100 0.313 0.000 0.837 195 G HN 0.656 nan 8.290 nan 0.000 0.559 196 S N -1.307 114.643 115.700 0.417 0.000 2.661 196 S HA 0.714 5.221 4.470 0.062 0.000 0.285 196 S C -0.388 174.441 174.600 0.382 0.000 1.138 196 S CA -0.748 57.622 58.200 0.284 0.000 0.855 196 S CB 1.131 64.443 63.200 0.187 0.000 1.136 196 S HN 0.667 nan 8.310 nan 0.000 0.484 197 L N 1.582 122.923 121.223 0.197 0.000 2.506 197 L HA 0.190 4.567 4.340 0.062 0.000 0.281 197 L C 1.689 178.682 176.870 0.205 0.000 1.228 197 L CA 0.222 55.179 54.840 0.194 0.000 0.850 197 L CB 0.282 42.369 42.059 0.047 0.000 1.110 197 L HN 1.081 nan 8.230 nan 0.000 0.496 198 T N -3.400 111.318 114.554 0.273 0.000 3.105 198 T HA 0.103 4.490 4.350 0.062 0.000 0.253 198 T C 0.474 175.272 174.700 0.164 0.000 1.047 198 T CA 0.049 62.291 62.100 0.236 0.000 0.944 198 T CB -0.260 68.764 68.868 0.260 0.000 1.016 198 T HN 0.738 nan 8.240 nan 0.000 0.544 199 T N -0.996 113.496 114.554 -0.103 0.000 2.916 199 T HA 0.641 5.028 4.350 0.062 0.000 0.292 199 T C -3.377 170.702 174.700 -1.035 0.000 1.055 199 T CA -2.545 59.122 62.100 -0.721 0.000 1.009 199 T CB 1.611 70.145 68.868 -0.556 0.000 1.118 199 T HN -0.236 nan 8.240 nan 0.000 0.497 200 P HA 0.110 nan 4.420 nan 0.000 0.263 200 P C -1.737 174.892 177.300 -1.118 0.000 1.175 200 P CA -0.883 61.098 63.100 -1.864 0.000 0.761 200 P CB 0.060 29.964 31.700 -2.994 0.000 0.794 201 P HA 0.112 nan 4.420 nan 0.000 0.255 201 P C 0.198 177.252 177.300 -0.411 0.000 1.301 201 P CA 0.143 62.831 63.100 -0.686 0.000 0.817 201 P CB 0.003 31.574 31.700 -0.215 0.000 1.259 202 L N -2.757 118.241 121.223 -0.375 0.000 4.040 202 L HA -0.206 4.171 4.340 0.062 0.000 0.410 202 L C 0.296 177.137 176.870 -0.048 0.000 1.187 202 L CA 0.061 54.800 54.840 -0.168 0.000 0.956 202 L CB -2.263 39.724 42.059 -0.120 0.000 2.022 202 L HN 0.082 nan 8.230 nan 0.000 0.897 203 L N 0.799 121.985 121.223 -0.061 0.000 2.490 203 L HA 0.015 4.392 4.340 0.062 0.000 0.274 203 L C 1.273 178.147 176.870 0.006 0.000 1.201 203 L CA 0.445 55.268 54.840 -0.029 0.000 0.869 203 L CB 0.217 42.239 42.059 -0.062 0.000 1.123 203 L HN 0.137 nan 8.230 nan 0.000 0.484 204 E N 2.481 122.692 120.200 0.017 0.000 2.110 204 E HA 0.062 4.449 4.350 0.062 0.000 0.300 204 E C 0.231 176.841 176.600 0.018 0.000 1.278 204 E CA -0.231 56.195 56.400 0.043 0.000 1.365 204 E CB 0.071 29.803 29.700 0.053 0.000 1.283 204 E HN 0.731 nan 8.360 nan 0.000 0.490 205 C N -1.321 117.979 119.300 0.000 0.000 3.386 205 C HA 0.405 4.902 4.460 0.062 0.000 0.279 205 C C 0.389 175.358 174.990 -0.034 0.000 1.508 205 C CA -0.629 58.370 59.018 -0.031 0.000 1.801 205 C CB -0.860 26.830 27.740 -0.083 0.000 2.798 205 C HN 0.123 nan 8.230 nan 0.000 0.605 206 V N 2.138 122.023 119.914 -0.048 0.000 2.459 206 V HA 0.447 4.604 4.120 0.062 0.000 0.295 206 V C 0.108 176.076 176.094 -0.210 0.000 1.029 206 V CA 0.292 62.474 62.300 -0.197 0.000 0.874 206 V CB 1.775 33.359 31.823 -0.397 0.000 0.985 206 V HN 0.422 nan 8.190 nan 0.000 0.438 207 T N 4.627 119.022 114.554 -0.264 0.000 2.723 207 T HA 0.261 4.648 4.350 0.062 0.000 0.297 207 T C -0.478 173.980 174.700 -0.402 0.000 0.925 207 T CA 0.040 61.982 62.100 -0.263 0.000 1.030 207 T CB -0.018 68.707 68.868 -0.238 0.000 0.905 207 T HN 0.557 nan 8.240 nan 0.000 0.502 208 W N 3.541 124.610 121.300 -0.384 0.000 2.315 208 W HA 0.558 5.254 4.660 0.060 0.000 0.316 208 W C 0.014 176.395 176.519 -0.230 0.000 1.211 208 W CA -0.786 56.343 57.345 -0.360 0.000 1.201 208 W CB 0.577 29.668 29.460 -0.615 0.000 1.184 208 W HN 0.460 nan 8.180 nan 0.000 0.544 209 I N 4.599 125.192 120.570 0.039 0.000 2.448 209 I HA 0.215 4.422 4.170 0.062 0.000 0.281 209 I C -0.863 175.312 176.117 0.096 0.000 1.027 209 I CA -0.846 60.443 61.300 -0.018 0.000 1.111 209 I CB 0.905 38.713 38.000 -0.321 0.000 1.236 209 I HN -0.082 nan 8.210 nan 0.000 0.452 210 V N 6.920 126.971 119.914 0.228 0.000 2.357 210 V HA 0.382 4.539 4.120 0.062 0.000 0.284 210 V C 0.339 176.583 176.094 0.251 0.000 1.018 210 V CA -0.596 61.808 62.300 0.173 0.000 0.841 210 V CB 1.716 33.624 31.823 0.141 0.000 0.991 210 V HN 0.500 nan 8.190 nan 0.000 0.437 211 L N 4.139 125.412 121.223 0.084 0.000 2.426 211 L HA 0.266 4.643 4.340 0.062 0.000 0.271 211 L C 1.614 178.538 176.870 0.090 0.000 1.169 211 L CA -0.088 54.784 54.840 0.054 0.000 0.836 211 L CB 0.638 42.694 42.059 -0.003 0.000 1.112 211 L HN 0.701 nan 8.230 nan 0.000 0.465 212 K N 2.224 122.527 120.400 -0.161 0.000 2.103 212 K HA -0.094 4.263 4.320 0.062 0.000 0.204 212 K C 0.734 177.342 176.600 0.013 0.000 1.052 212 K CA 0.911 57.059 56.287 -0.233 0.000 0.945 212 K CB 0.209 32.225 32.500 -0.806 0.000 0.722 212 K HN 0.595 nan 8.250 nan 0.000 0.443 213 E N 2.201 122.368 120.200 -0.056 0.000 2.180 213 E HA 0.129 4.516 4.350 0.062 0.000 0.283 213 E C -2.346 174.279 176.600 0.042 0.000 1.061 213 E CA -2.798 53.595 56.400 -0.011 0.000 0.861 213 E CB 0.819 30.487 29.700 -0.052 0.000 1.056 213 E HN 0.131 nan 8.360 nan 0.000 0.407 214 P HA 0.126 nan 4.420 nan 0.000 0.276 214 P C -0.243 177.092 177.300 0.058 0.000 1.252 214 P CA -0.202 62.928 63.100 0.049 0.000 0.802 214 P CB 0.569 32.280 31.700 0.019 0.000 1.035 215 I N -2.375 118.237 120.570 0.070 0.000 2.566 215 I HA 0.499 4.706 4.170 0.062 0.000 0.303 215 I C -0.178 175.987 176.117 0.080 0.000 0.983 215 I CA -0.559 60.784 61.300 0.072 0.000 1.235 215 I CB 1.318 39.367 38.000 0.083 0.000 1.386 215 I HN 0.039 nan 8.210 nan 0.000 0.494 216 S N 3.906 119.643 115.700 0.062 0.000 2.508 216 S HA 0.632 5.139 4.470 0.062 0.000 0.284 216 S C -0.186 174.434 174.600 0.032 0.000 1.192 216 S CA -0.675 57.556 58.200 0.051 0.000 1.070 216 S CB 1.583 64.806 63.200 0.039 0.000 1.004 216 S HN 0.634 nan 8.310 nan 0.000 0.493 217 V N 0.977 120.895 119.914 0.006 0.000 3.001 217 V HA 0.892 5.049 4.120 0.062 0.000 0.314 217 V C 0.056 176.115 176.094 -0.059 0.000 1.099 217 V CA -1.086 61.188 62.300 -0.042 0.000 0.989 217 V CB 1.642 33.398 31.823 -0.111 0.000 1.040 217 V HN 0.838 nan 8.190 nan 0.000 0.434 218 S N 1.035 116.689 115.700 -0.075 0.000 2.632 218 S HA 0.316 4.823 4.470 0.062 0.000 0.267 218 S C 1.307 175.849 174.600 -0.098 0.000 1.276 218 S CA 0.386 58.546 58.200 -0.066 0.000 0.998 218 S CB 1.228 64.398 63.200 -0.050 0.000 0.953 218 S HN 1.313 nan 8.310 nan 0.000 0.547 219 S N 0.675 116.333 115.700 -0.069 0.000 2.370 219 S HA -0.165 4.342 4.470 0.062 0.000 0.226 219 S C 1.584 176.129 174.600 -0.091 0.000 1.033 219 S CA 1.877 60.033 58.200 -0.072 0.000 1.011 219 S CB -0.824 62.352 63.200 -0.041 0.000 0.852 219 S HN 0.804 nan 8.310 nan 0.000 0.457 220 E N 1.047 121.200 120.200 -0.078 0.000 2.110 220 E HA -0.109 4.278 4.350 0.062 0.000 0.193 220 E C 2.335 178.864 176.600 -0.119 0.000 0.988 220 E CA 1.167 57.520 56.400 -0.077 0.000 0.804 220 E CB -0.246 29.422 29.700 -0.052 0.000 0.745 220 E HN 0.611 nan 8.360 nan 0.000 0.458 221 Q N 0.002 119.709 119.800 -0.156 0.000 2.020 221 Q HA -0.133 4.244 4.340 0.062 0.000 0.202 221 Q C 2.358 178.088 176.000 -0.451 0.000 0.982 221 Q CA 1.532 57.188 55.803 -0.245 0.000 0.838 221 Q CB -0.318 28.274 28.738 -0.244 0.000 0.899 221 Q HN 0.221 nan 8.270 nan 0.000 0.423 222 V N 0.833 120.453 119.914 -0.491 0.000 2.515 222 V HA -0.190 3.967 4.120 0.062 0.000 0.250 222 V C 1.979 177.876 176.094 -0.329 0.000 1.058 222 V CA 1.171 63.085 62.300 -0.643 0.000 1.064 222 V CB -0.249 31.314 31.823 -0.433 0.000 0.675 222 V HN 0.342 nan 8.190 nan 0.000 0.461 223 L N -0.381 120.732 121.223 -0.182 0.000 2.079 223 L HA -0.218 4.159 4.340 0.062 0.000 0.210 223 L C 2.628 179.463 176.870 -0.058 0.000 1.081 223 L CA 1.942 56.734 54.840 -0.080 0.000 0.752 223 L CB -0.497 41.529 42.059 -0.054 0.000 0.896 223 L HN 0.297 nan 8.230 nan 0.000 0.433 224 K N -0.957 119.393 120.400 -0.083 0.000 2.148 224 K HA -0.124 4.233 4.320 0.062 0.000 0.204 224 K C 2.047 178.649 176.600 0.003 0.000 1.050 224 K CA 0.976 57.239 56.287 -0.040 0.000 0.942 224 K CB -0.111 32.360 32.500 -0.048 0.000 0.724 224 K HN 0.065 nan 8.250 nan 0.000 0.446 225 F N 1.626 121.355 119.950 -0.369 0.000 2.126 225 F HA -0.155 4.401 4.527 0.049 0.000 0.299 225 F C 1.967 177.603 175.800 -0.274 0.000 1.096 225 F CA 1.300 58.938 58.000 -0.604 0.000 1.255 225 F CB -0.517 37.723 39.000 -1.266 0.000 0.997 225 F HN -0.046 nan 8.300 nan 0.000 0.479 226 R N 0.035 120.587 120.500 0.087 0.000 2.323 226 R HA -0.044 4.333 4.340 0.062 0.000 0.198 226 R C 1.632 178.014 176.300 0.137 0.000 0.988 226 R CA 0.392 56.638 56.100 0.243 0.000 1.041 226 R CB -0.179 30.242 30.300 0.203 0.000 0.926 226 R HN 0.285 nan 8.270 nan 0.000 0.476 227 K N 0.347 120.788 120.400 0.068 0.000 2.400 227 K HA 0.117 4.474 4.320 0.062 0.000 0.194 227 K C 0.488 177.102 176.600 0.023 0.000 1.033 227 K CA 0.080 56.386 56.287 0.032 0.000 1.021 227 K CB 0.261 32.763 32.500 0.002 0.000 0.808 227 K HN 0.081 nan 8.250 nan 0.000 0.505 228 L N 1.399 122.649 121.223 0.044 0.000 2.479 228 L HA -0.011 4.367 4.340 0.062 0.000 0.270 228 L C 0.179 177.047 176.870 -0.004 0.000 1.236 228 L CA 0.260 55.120 54.840 0.033 0.000 0.823 228 L CB 0.198 42.325 42.059 0.114 0.000 1.098 228 L HN 0.156 nan 8.230 nan 0.000 0.500 229 N N -0.357 118.336 118.700 -0.012 0.000 2.314 229 N HA 0.254 5.031 4.740 0.062 0.000 0.304 229 N C -0.010 175.505 175.510 0.009 0.000 1.073 229 N CA -0.717 52.321 53.050 -0.020 0.000 0.822 229 N CB 1.625 40.126 38.487 0.024 0.000 1.280 229 N HN 0.353 nan 8.380 nan 0.000 0.489 230 F N 0.586 120.568 119.950 0.053 0.000 2.259 230 F HA -0.062 4.504 4.527 0.064 0.000 0.298 230 F C 1.648 177.440 175.800 -0.014 0.000 1.088 230 F CA 0.364 58.377 58.000 0.020 0.000 1.358 230 F CB -0.312 38.698 39.000 0.015 0.000 1.040 230 F HN 0.491 nan 8.300 nan 0.000 0.505 231 N N 0.789 119.601 118.700 0.186 0.000 2.424 231 N HA 0.167 4.945 4.740 0.062 0.000 0.257 231 N C 0.515 176.051 175.510 0.044 0.000 1.250 231 N CA 0.262 53.361 53.050 0.083 0.000 0.946 231 N CB 0.664 39.191 38.487 0.067 0.000 1.175 231 N HN 0.098 nan 8.380 nan 0.000 0.477 232 G N -0.694 108.114 108.800 0.012 0.000 2.599 232 G HA2 0.087 4.084 3.960 0.062 0.000 0.264 232 G HA3 0.087 4.084 3.960 0.062 0.000 0.264 232 G C -0.303 174.599 174.900 0.004 0.000 1.200 232 G CA -0.544 44.557 45.100 0.001 0.000 0.896 232 G HN 0.762 nan 8.290 nan 0.000 0.536 233 E N -0.585 119.614 120.200 -0.001 0.000 2.452 233 E HA 0.287 4.674 4.350 0.062 0.000 0.261 233 E C 1.385 177.984 176.600 -0.002 0.000 0.987 233 E CA 0.940 57.339 56.400 -0.002 0.000 0.926 233 E CB 0.024 29.720 29.700 -0.006 0.000 0.934 233 E HN 1.075 nan 8.360 nan 0.000 0.452 234 G N 3.330 112.130 108.800 0.000 0.000 2.162 234 G HA2 -0.298 3.699 3.960 0.062 0.000 0.260 234 G HA3 -0.298 3.699 3.960 0.062 0.000 0.260 234 G C -0.122 174.779 174.900 0.001 0.000 0.976 234 G CA 0.614 45.714 45.100 -0.000 0.000 0.655 234 G HN 0.597 nan 8.290 nan 0.000 0.533 235 E N 0.525 120.728 120.200 0.005 0.000 2.232 235 E HA 0.523 4.910 4.350 0.062 0.000 0.264 235 E C -2.449 174.159 176.600 0.014 0.000 0.973 235 E CA -2.243 54.161 56.400 0.006 0.000 0.849 235 E CB 1.082 30.784 29.700 0.004 0.000 1.198 235 E HN 0.095 nan 8.360 nan 0.000 0.407 236 P HA -0.043 nan 4.420 nan 0.000 0.266 236 P C -0.788 176.534 177.300 0.037 0.000 1.195 236 P CA 0.191 63.305 63.100 0.023 0.000 0.768 236 P CB 0.405 32.117 31.700 0.022 0.000 0.838 237 E N 2.179 122.402 120.200 0.039 0.000 2.344 237 E HA 0.059 4.446 4.350 0.062 0.000 0.270 237 E C -0.608 176.036 176.600 0.074 0.000 1.021 237 E CA -0.164 56.266 56.400 0.050 0.000 0.887 237 E CB 0.327 30.050 29.700 0.039 0.000 0.997 237 E HN 0.358 nan 8.360 nan 0.000 0.429 238 E N 4.810 125.073 120.200 0.105 0.000 2.235 238 E HA 0.226 4.613 4.350 0.062 0.000 0.252 238 E C -0.669 176.008 176.600 0.128 0.000 0.886 238 E CA -0.454 56.046 56.400 0.166 0.000 0.767 238 E CB 1.251 31.110 29.700 0.265 0.000 1.205 238 E HN 0.470 nan 8.360 nan 0.000 0.421 239 L N 2.872 124.139 121.223 0.074 0.000 2.490 239 L HA 0.135 4.512 4.340 0.062 0.000 0.274 239 L C 0.686 177.385 176.870 -0.285 0.000 1.201 239 L CA 0.201 55.025 54.840 -0.027 0.000 0.869 239 L CB 0.251 42.331 42.059 0.035 0.000 1.123 239 L HN 0.546 nan 8.230 nan 0.000 0.484 240 M N 6.002 125.303 119.600 -0.497 0.000 2.618 240 M HA 0.315 4.832 4.480 0.062 0.000 0.322 240 M C -0.838 175.233 176.300 -0.382 0.000 1.471 240 M CA -0.261 54.403 55.300 -1.060 0.000 1.450 240 M CB -0.217 32.048 32.600 -0.558 0.000 1.444 240 M HN 0.467 nan 8.290 nan 0.000 0.471 241 V N 0.829 120.503 119.914 -0.399 0.000 3.087 241 V HA 0.544 4.701 4.120 0.062 0.000 0.306 241 V C -0.465 175.598 176.094 -0.051 0.000 1.187 241 V CA -0.981 61.256 62.300 -0.105 0.000 0.999 241 V CB 1.956 33.860 31.823 0.134 0.000 1.049 241 V HN 0.717 nan 8.190 nan 0.000 0.431 242 D N 2.252 122.652 120.400 0.001 0.000 2.699 242 D HA -0.150 4.527 4.640 0.062 0.000 0.239 242 D C 0.223 176.339 176.300 -0.306 0.000 1.136 242 D CA 1.404 55.456 54.000 0.086 0.000 0.668 242 D CB -0.872 39.984 40.800 0.095 0.000 1.060 242 D HN 1.084 nan 8.370 nan 0.000 0.429 243 N N 0.380 118.819 118.700 -0.435 0.000 2.758 243 N HA 0.086 4.863 4.740 0.062 0.000 0.293 243 N C -0.159 175.023 175.510 -0.547 0.000 1.273 243 N CA -0.599 51.803 53.050 -1.079 0.000 1.022 243 N CB -0.400 37.656 38.487 -0.718 0.000 1.334 243 N HN 0.411 nan 8.380 nan 0.000 0.519 244 W N -0.554 120.577 121.300 -0.283 0.000 2.736 244 W HA 0.536 5.232 4.660 0.060 0.000 0.335 244 W C -0.508 176.140 176.519 0.215 0.000 1.059 244 W CA -1.089 56.304 57.345 0.080 0.000 1.226 244 W CB 0.724 30.223 29.460 0.065 0.000 1.416 244 W HN -0.123 nan 8.180 nan 0.000 0.505 245 R N 4.266 125.014 120.500 0.414 0.000 2.297 245 R HA 0.369 4.746 4.340 0.062 0.000 0.308 245 R C -2.055 174.402 176.300 0.263 0.000 1.029 245 R CA -1.407 54.817 56.100 0.208 0.000 0.929 245 R CB 1.242 31.680 30.300 0.230 0.000 1.046 245 R HN 0.177 nan 8.270 nan 0.000 0.461 246 P HA 0.070 nan 4.420 nan 0.000 0.274 246 P C -0.994 176.356 177.300 0.082 0.000 1.256 246 P CA -0.356 62.894 63.100 0.249 0.000 0.795 246 P CB 0.514 32.299 31.700 0.141 0.000 1.038 247 A N 1.548 124.399 122.820 0.052 0.000 2.540 247 A HA 0.131 4.488 4.320 0.062 0.000 0.239 247 A C 0.442 178.005 177.584 -0.035 0.000 1.061 247 A CA 0.231 52.250 52.037 -0.029 0.000 0.758 247 A CB -0.478 18.501 19.000 -0.035 0.000 0.991 247 A HN 0.423 nan 8.150 nan 0.000 0.502 248 Q N 0.927 120.695 119.800 -0.053 0.000 2.241 248 Q HA 0.480 4.857 4.340 0.062 0.000 0.262 248 Q C -2.540 173.434 176.000 -0.042 0.000 1.014 248 Q CA -2.091 53.690 55.803 -0.037 0.000 0.885 248 Q CB 0.370 29.100 28.738 -0.014 0.000 1.311 248 Q HN 0.479 nan 8.270 nan 0.000 0.461 249 P HA -0.009 nan 4.420 nan 0.000 0.268 249 P C 0.472 177.755 177.300 -0.028 0.000 1.204 249 P CA -0.106 62.976 63.100 -0.031 0.000 0.768 249 P CB 0.497 32.184 31.700 -0.021 0.000 0.842 250 L N 3.759 124.955 121.223 -0.044 0.000 2.156 250 L HA -0.068 4.309 4.340 0.062 0.000 0.208 250 L C 1.029 177.895 176.870 -0.006 0.000 1.095 250 L CA 1.487 56.298 54.840 -0.047 0.000 0.770 250 L CB -0.791 41.224 42.059 -0.073 0.000 0.914 250 L HN 0.426 nan 8.230 nan 0.000 0.439 251 K N -1.112 119.286 120.400 -0.003 0.000 1.882 251 K HA -0.361 3.996 4.320 0.062 0.000 0.199 251 K C 0.327 176.937 176.600 0.017 0.000 1.562 251 K CA 1.599 57.892 56.287 0.010 0.000 0.515 251 K CB -1.316 31.197 32.500 0.022 0.000 0.682 251 K HN 0.293 nan 8.250 nan 0.000 0.843 252 N N 2.286 121.003 118.700 0.029 0.000 3.331 252 N HA 0.106 4.884 4.740 0.062 0.000 0.303 252 N C -1.211 174.328 175.510 0.048 0.000 1.326 252 N CA 0.142 53.211 53.050 0.032 0.000 1.207 252 N CB 0.029 38.535 38.487 0.031 0.000 1.477 252 N HN 0.224 nan 8.380 nan 0.000 0.541 253 R N 0.341 120.870 120.500 0.048 0.000 2.744 253 R HA 0.377 4.754 4.340 0.062 0.000 0.279 253 R C -0.775 175.557 176.300 0.054 0.000 0.977 253 R CA -0.763 55.382 56.100 0.074 0.000 0.906 253 R CB 2.025 32.396 30.300 0.117 0.000 1.197 253 R HN 0.313 nan 8.270 nan 0.000 0.463 254 Q N 1.973 121.819 119.800 0.075 0.000 2.316 254 Q HA 0.443 4.820 4.340 0.062 0.000 0.264 254 Q C -0.632 175.430 176.000 0.104 0.000 0.987 254 Q CA -0.581 55.260 55.803 0.064 0.000 0.852 254 Q CB 2.366 31.135 28.738 0.053 0.000 1.287 254 Q HN 0.421 nan 8.270 nan 0.000 0.448 255 I N 3.197 123.812 120.570 0.075 0.000 2.342 255 I HA 0.255 4.462 4.170 0.062 0.000 0.291 255 I C -0.146 176.057 176.117 0.143 0.000 1.010 255 I CA -0.626 60.753 61.300 0.131 0.000 1.308 255 I CB 0.598 38.613 38.000 0.026 0.000 1.400 255 I HN 0.217 nan 8.210 nan 0.000 0.488 256 K N 5.070 125.584 120.400 0.189 0.000 2.164 256 K HA 0.715 5.072 4.320 0.062 0.000 0.258 256 K C -0.618 176.063 176.600 0.135 0.000 0.951 256 K CA -0.657 55.697 56.287 0.111 0.000 0.844 256 K CB 2.086 34.621 32.500 0.058 0.000 1.099 256 K HN 0.647 nan 8.250 nan 0.000 0.435 257 A N 0.845 123.644 122.820 -0.034 0.000 2.305 257 A HA 0.352 4.710 4.320 0.062 0.000 0.322 257 A C 0.908 178.232 177.584 -0.434 0.000 1.187 257 A CA -0.299 51.546 52.037 -0.319 0.000 0.825 257 A CB 0.540 19.129 19.000 -0.685 0.000 1.164 257 A HN 0.732 nan 8.150 nan 0.000 0.498 258 S N 1.139 116.492 115.700 -0.579 0.000 2.562 258 S HA 0.248 4.755 4.470 0.062 0.000 0.221 258 S C 0.292 174.879 174.600 -0.020 0.000 0.975 258 S CA 0.416 58.318 58.200 -0.497 0.000 0.918 258 S CB -0.738 61.738 63.200 -1.207 0.000 0.772 258 S HN 0.978 nan 8.310 nan 0.000 0.531 259 F N 0.000 119.934 119.950 -0.026 0.000 2.286 259 F HA 0.000 4.565 4.527 0.063 0.000 0.279 259 F CA 0.000 57.955 58.000 -0.075 0.000 1.383 259 F CB 0.000 38.884 39.000 -0.193 0.000 1.145 259 F HN 0.000 nan 8.300 nan 0.000 0.574