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 1kwq_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDFG KAVQQPDGLA VLGIFLKVGS DATA SEQUENCE AKPGLQKVVD VLDSIKTKGK SADFTNFDPR GLLPESLDYW TYPGSLTTPP DATA SEQUENCE LLECVTWIVL KEPISVSSEQ VLKFRKLNFN GEGEPEELMV DNWRPAQPLK DATA SEQUENCE NRQIKASFK 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 0.000 175.367 175.328 0.065 0.000 0.993 3 H CA 0.000 56.047 56.048 -0.002 0.000 1.023 3 H CB 0.000 29.764 29.762 0.003 0.000 1.292 4 H N 1.397 120.631 119.070 0.273 0.000 2.496 4 H HA 0.131 4.651 4.556 -0.061 0.000 0.342 4 H C -0.295 175.122 175.328 0.148 0.000 1.170 4 H CA -0.320 55.846 56.048 0.195 0.000 1.274 4 H CB 0.292 30.176 29.762 0.203 0.000 1.538 4 H HN 0.563 nan 8.280 nan 0.000 0.542 5 W N 3.070 124.509 121.300 0.231 0.000 2.576 5 W HA 0.276 4.921 4.660 -0.025 0.000 0.339 5 W C -0.537 175.926 176.519 -0.093 0.000 1.170 5 W CA 0.517 57.848 57.345 -0.023 0.000 1.370 5 W CB -0.616 28.593 29.460 -0.418 0.000 1.187 5 W HN 0.686 nan 8.180 nan 0.000 0.584 6 G N 2.018 110.856 108.800 0.063 0.000 2.450 6 G HA2 0.336 4.258 3.960 -0.065 0.000 0.273 6 G HA3 0.336 4.258 3.960 -0.065 0.000 0.273 6 G C -1.803 172.944 174.900 -0.254 0.000 1.221 6 G CA -0.557 44.350 45.100 -0.323 0.000 0.900 6 G HN 0.493 nan 8.290 nan 0.000 0.483 7 Y N 0.908 121.178 120.300 -0.049 0.000 2.719 7 Y HA 0.498 5.001 4.550 -0.077 0.000 0.251 7 Y C 1.408 177.271 175.900 -0.063 0.000 1.159 7 Y CA -0.174 57.926 58.100 -0.000 0.000 1.166 7 Y CB 1.038 39.497 38.460 -0.002 0.000 1.219 7 Y HN 0.698 nan 8.280 nan 0.000 0.551 8 G N 0.067 108.881 108.800 0.023 0.000 2.557 8 G HA2 0.176 4.097 3.960 -0.065 0.000 0.292 8 G HA3 0.176 4.097 3.960 -0.065 0.000 0.292 8 G C 0.836 175.737 174.900 0.001 0.000 1.237 8 G CA -0.359 44.754 45.100 0.022 0.000 0.978 8 G HN 0.103 nan 8.290 nan 0.000 0.498 9 K N -0.931 119.444 120.400 -0.043 0.000 2.147 9 K HA -0.101 4.180 4.320 -0.065 0.000 0.205 9 K C 1.744 178.199 176.600 -0.242 0.000 1.049 9 K CA 1.702 57.895 56.287 -0.156 0.000 0.936 9 K CB -0.362 31.982 32.500 -0.260 0.000 0.722 9 K HN 0.636 nan 8.250 nan 0.000 0.446 10 H N -1.077 117.975 119.070 -0.031 0.000 2.586 10 H HA 0.203 4.718 4.556 -0.067 0.000 0.273 10 H C -0.065 175.026 175.328 -0.395 0.000 0.997 10 H CA 0.442 56.364 56.048 -0.210 0.000 1.177 10 H CB 0.294 29.983 29.762 -0.123 0.000 1.471 10 H HN 0.365 nan 8.280 nan 0.000 0.538 11 N N -0.888 117.764 118.700 -0.079 0.000 2.110 11 N HA 0.068 4.769 4.740 -0.065 0.000 0.230 11 N C 0.621 176.279 175.510 0.247 0.000 1.353 11 N CA 0.162 53.246 53.050 0.057 0.000 0.807 11 N CB -0.189 38.361 38.487 0.105 0.000 1.244 11 N HN 0.139 nan 8.380 nan 0.000 0.504 12 G N 1.603 110.498 108.800 0.159 0.000 2.611 12 G HA2 0.290 4.211 3.960 -0.065 0.000 0.273 12 G HA3 0.290 4.211 3.960 -0.065 0.000 0.273 12 G C -1.442 173.180 174.900 -0.463 0.000 1.305 12 G CA -0.953 44.140 45.100 -0.013 0.000 1.010 12 G HN -0.093 nan 8.290 nan 0.000 0.509 13 P HA -0.144 nan 4.420 nan 0.000 0.218 13 P C 1.470 178.282 177.300 -0.813 0.000 1.150 13 P CA 1.161 63.296 63.100 -1.609 0.000 0.841 13 P CB 0.239 31.368 31.700 -0.952 0.000 0.784 14 E N -2.022 117.919 120.200 -0.431 0.000 2.516 14 E HA -0.106 4.205 4.350 -0.065 0.000 0.199 14 E C 1.162 177.645 176.600 -0.194 0.000 1.069 14 E CA 0.809 57.043 56.400 -0.275 0.000 0.876 14 E CB -0.535 28.990 29.700 -0.291 0.000 0.843 14 E HN 0.564 nan 8.360 nan 0.000 0.530 15 H N -2.407 116.654 119.070 -0.016 0.000 2.893 15 H HA 0.046 4.564 4.556 -0.064 0.000 0.270 15 H C 0.909 176.359 175.328 0.203 0.000 1.095 15 H CA -0.226 55.880 56.048 0.097 0.000 1.186 15 H CB 0.258 30.088 29.762 0.114 0.000 1.562 15 H HN 0.181 nan 8.280 nan 0.000 0.536 16 W N 1.804 123.218 121.300 0.191 0.000 2.421 16 W HA -0.098 4.524 4.660 -0.063 0.000 0.270 16 W C 2.157 178.772 176.519 0.160 0.000 1.233 16 W CA 1.112 58.559 57.345 0.170 0.000 1.226 16 W CB -1.072 28.441 29.460 0.088 0.000 1.121 16 W HN 0.558 nan 8.180 nan 0.000 0.579 17 H N -1.373 117.873 119.070 0.292 0.000 2.546 17 H HA 0.093 4.610 4.556 -0.064 0.000 0.277 17 H C 1.717 177.120 175.328 0.125 0.000 1.004 17 H CA 1.381 57.538 56.048 0.182 0.000 1.231 17 H CB -0.396 29.427 29.762 0.102 0.000 1.382 17 H HN 0.009 nan 8.280 nan 0.000 0.580 18 K N 0.223 120.417 120.400 -0.343 0.000 2.116 18 K HA -0.051 4.230 4.320 -0.065 0.000 0.203 18 K C 1.065 177.572 176.600 -0.155 0.000 1.052 18 K CA 1.272 57.408 56.287 -0.251 0.000 0.952 18 K CB 0.301 32.654 32.500 -0.244 0.000 0.729 18 K HN 0.407 nan 8.250 nan 0.000 0.446 19 D N -0.704 119.597 120.400 -0.165 0.000 2.355 19 D HA 0.036 4.637 4.640 -0.065 0.000 0.206 19 D C -0.356 175.521 176.300 -0.706 0.000 1.010 19 D CA 0.693 54.430 54.000 -0.438 0.000 0.875 19 D CB 0.523 41.015 40.800 -0.514 0.000 0.966 19 D HN 0.031 nan 8.370 nan 0.000 0.512 20 F N 0.165 120.123 119.950 0.013 0.000 2.691 20 F HA 0.301 4.787 4.527 -0.068 0.000 0.371 20 F C -1.983 173.847 175.800 0.051 0.000 1.159 20 F CA -1.964 56.037 58.000 0.002 0.000 1.174 20 F CB 1.927 40.892 39.000 -0.058 0.000 1.419 20 F HN -0.269 nan 8.300 nan 0.000 0.514 21 P HA -0.127 nan 4.420 nan 0.000 0.226 21 P C 1.807 179.195 177.300 0.146 0.000 1.146 21 P CA 1.140 64.326 63.100 0.144 0.000 0.773 21 P CB 0.329 32.079 31.700 0.083 0.000 0.772 22 I N -1.329 119.331 120.570 0.150 0.000 3.291 22 I HA -0.107 4.024 4.170 -0.065 0.000 0.279 22 I C 1.775 177.962 176.117 0.117 0.000 1.294 22 I CA 0.283 61.650 61.300 0.112 0.000 1.428 22 I CB -0.068 37.983 38.000 0.086 0.000 1.070 22 I HN -0.079 nan 8.210 nan 0.000 0.478 23 A N 0.584 123.504 122.820 0.166 0.000 1.978 23 A HA -0.192 4.089 4.320 -0.065 0.000 0.220 23 A C 1.833 179.483 177.584 0.110 0.000 1.170 23 A CA 1.299 53.438 52.037 0.171 0.000 0.636 23 A CB -0.296 18.864 19.000 0.268 0.000 0.810 23 A HN 0.414 nan 8.150 nan 0.000 0.448 24 K N 0.383 120.838 120.400 0.091 0.000 2.827 24 K HA 0.264 4.545 4.320 -0.065 0.000 0.222 24 K C 0.766 177.393 176.600 0.044 0.000 1.114 24 K CA -0.006 56.306 56.287 0.041 0.000 1.206 24 K CB 0.324 32.831 32.500 0.011 0.000 1.035 24 K HN 0.405 nan 8.250 nan 0.000 0.464 25 G N 0.606 109.441 108.800 0.058 0.000 2.553 25 G HA2 -0.003 3.919 3.960 -0.065 0.000 0.278 25 G HA3 -0.003 3.919 3.960 -0.065 0.000 0.278 25 G C 0.530 175.459 174.900 0.049 0.000 1.349 25 G CA -0.370 44.763 45.100 0.054 0.000 1.037 25 G HN 0.152 nan 8.290 nan 0.000 0.508 26 E N -0.650 119.581 120.200 0.051 0.000 2.400 26 E HA 0.001 4.312 4.350 -0.065 0.000 0.195 26 E C 1.028 177.671 176.600 0.071 0.000 1.012 26 E CA 0.327 56.758 56.400 0.052 0.000 0.875 26 E CB 0.372 30.099 29.700 0.045 0.000 0.859 26 E HN 0.633 nan 8.360 nan 0.000 0.498 27 R N 0.592 121.144 120.500 0.086 0.000 2.638 27 R HA 0.273 4.575 4.340 -0.065 0.000 0.261 27 R C -0.298 176.087 176.300 0.141 0.000 1.515 27 R CA -0.400 55.773 56.100 0.123 0.000 1.623 27 R CB 0.371 30.741 30.300 0.117 0.000 1.347 27 R HN -0.245 nan 8.270 nan 0.000 0.705 28 Q N 0.967 120.845 119.800 0.130 0.000 2.230 28 Q HA 0.441 4.742 4.340 -0.065 0.000 0.248 28 Q C -0.475 175.613 176.000 0.147 0.000 0.915 28 Q CA -0.350 55.530 55.803 0.128 0.000 0.900 28 Q CB 2.290 31.082 28.738 0.091 0.000 1.229 28 Q HN 0.423 nan 8.270 nan 0.000 0.439 29 S N 2.406 118.186 115.700 0.134 0.000 2.607 29 S HA 0.664 5.095 4.470 -0.065 0.000 0.303 29 S C -2.311 172.265 174.600 -0.041 0.000 1.086 29 S CA -1.140 57.077 58.200 0.029 0.000 0.995 29 S CB 1.928 65.141 63.200 0.023 0.000 1.084 29 S HN 0.450 nan 8.310 nan 0.000 0.507 30 P HA 0.511 nan 4.420 nan 0.000 0.282 30 P C -1.010 176.106 177.300 -0.307 0.000 1.287 30 P CA -0.453 62.302 63.100 -0.575 0.000 0.792 30 P CB 0.703 31.965 31.700 -0.729 0.000 1.163 31 V N -4.030 115.678 119.914 -0.344 0.000 3.130 31 V HA 0.549 4.630 4.120 -0.065 0.000 0.310 31 V C -0.933 175.059 176.094 -0.170 0.000 1.158 31 V CA -1.170 61.001 62.300 -0.217 0.000 1.029 31 V CB 1.525 33.164 31.823 -0.306 0.000 1.057 31 V HN 0.506 nan 8.190 nan 0.000 0.436 32 D N 1.085 121.397 120.400 -0.147 0.000 2.313 32 D HA 0.429 5.030 4.640 -0.065 0.000 0.239 32 D C -0.297 175.888 176.300 -0.193 0.000 1.142 32 D CA -0.257 53.669 54.000 -0.124 0.000 0.847 32 D CB 0.844 41.587 40.800 -0.095 0.000 1.082 32 D HN 0.650 nan 8.370 nan 0.000 0.480 33 I N 3.526 123.952 120.570 -0.241 0.000 2.322 33 I HA 0.108 4.239 4.170 -0.065 0.000 0.292 33 I C 0.282 176.186 176.117 -0.355 0.000 1.060 33 I CA -0.419 60.640 61.300 -0.402 0.000 1.309 33 I CB 0.763 38.345 38.000 -0.698 0.000 1.415 33 I HN 0.422 nan 8.210 nan 0.000 0.492 34 D N 5.648 125.891 120.400 -0.260 0.000 2.365 34 D HA 0.039 4.640 4.640 -0.065 0.000 0.237 34 D C 1.407 177.601 176.300 -0.176 0.000 1.190 34 D CA -0.184 53.726 54.000 -0.150 0.000 0.867 34 D CB 1.296 42.052 40.800 -0.074 0.000 1.050 34 D HN 0.654 nan 8.370 nan 0.000 0.491 35 T N 1.008 115.447 114.554 -0.192 0.000 2.929 35 T HA -0.153 4.158 4.350 -0.065 0.000 0.271 35 T C 1.329 175.882 174.700 -0.244 0.000 1.085 35 T CA 1.014 62.998 62.100 -0.193 0.000 1.125 35 T CB -0.177 68.589 68.868 -0.170 0.000 0.874 35 T HN 0.494 nan 8.240 nan 0.000 0.494 36 H N -0.090 118.985 119.070 0.009 0.000 2.563 36 H HA 0.232 4.749 4.556 -0.065 0.000 0.264 36 H C 1.531 176.859 175.328 0.001 0.000 0.957 36 H CA 0.861 56.918 56.048 0.014 0.000 1.173 36 H CB 0.362 30.128 29.762 0.007 0.000 1.420 36 H HN 0.391 nan 8.280 nan 0.000 0.551 37 T N 0.269 114.861 114.554 0.063 0.000 3.001 37 T HA 0.254 4.565 4.350 -0.065 0.000 0.251 37 T C 0.990 175.692 174.700 0.002 0.000 1.040 37 T CA -0.008 62.108 62.100 0.027 0.000 0.985 37 T CB 0.163 69.035 68.868 0.006 0.000 1.011 37 T HN 0.286 nan 8.240 nan 0.000 0.509 38 A N 2.305 125.115 122.820 -0.016 0.000 2.454 38 A HA 0.401 4.682 4.320 -0.065 0.000 0.260 38 A C 0.454 178.050 177.584 0.021 0.000 1.106 38 A CA -0.113 51.923 52.037 -0.002 0.000 0.780 38 A CB 0.207 19.210 19.000 0.004 0.000 1.044 38 A HN 0.000 nan 8.150 nan 0.000 0.498 39 K N 2.431 122.845 120.400 0.025 0.000 2.297 39 K HA 0.119 4.401 4.320 -0.065 0.000 0.286 39 K C -1.031 175.578 176.600 0.015 0.000 1.053 39 K CA -0.243 56.057 56.287 0.022 0.000 0.940 39 K CB 0.461 32.966 32.500 0.008 0.000 1.019 39 K HN 0.656 nan 8.250 nan 0.000 0.475 40 Y N 3.621 123.863 120.300 -0.096 0.000 2.537 40 Y HA 0.082 4.593 4.550 -0.065 0.000 0.339 40 Y C -0.452 175.397 175.900 -0.086 0.000 1.066 40 Y CA -0.554 57.462 58.100 -0.140 0.000 1.357 40 Y CB 0.397 38.775 38.460 -0.136 0.000 1.175 40 Y HN 0.446 nan 8.280 nan 0.000 0.525 41 D N 9.102 129.129 120.400 -0.621 0.000 2.414 41 D HA 0.288 4.889 4.640 -0.065 0.000 0.232 41 D C -2.093 173.766 176.300 -0.735 0.000 1.070 41 D CA -2.439 51.222 54.000 -0.565 0.000 0.839 41 D CB 1.844 42.502 40.800 -0.236 0.000 1.079 41 D HN 0.397 nan 8.370 nan 0.000 0.521 42 P HA -0.033 nan 4.420 nan 0.000 0.245 42 P C 0.780 177.976 177.300 -0.174 0.000 1.212 42 P CA 0.290 63.139 63.100 -0.418 0.000 0.774 42 P CB 0.263 31.802 31.700 -0.268 0.000 0.999 43 S N -1.041 114.563 115.700 -0.160 0.000 2.593 43 S HA 0.101 4.532 4.470 -0.065 0.000 0.217 43 S C 0.742 175.315 174.600 -0.044 0.000 0.966 43 S CA -0.367 57.786 58.200 -0.078 0.000 0.914 43 S CB -0.859 62.303 63.200 -0.064 0.000 0.776 43 S HN 0.044 nan 8.310 nan 0.000 0.523 44 L N 2.576 123.766 121.223 -0.054 0.000 2.281 44 L HA 0.381 4.682 4.340 -0.065 0.000 0.285 44 L C 0.230 177.127 176.870 0.045 0.000 1.074 44 L CA -0.532 54.316 54.840 0.014 0.000 0.817 44 L CB 1.034 43.103 42.059 0.016 0.000 1.168 44 L HN 0.165 nan 8.230 nan 0.000 0.434 45 K N 4.049 124.488 120.400 0.065 0.000 2.120 45 K HA 0.348 4.629 4.320 -0.065 0.000 0.245 45 K C -2.298 174.368 176.600 0.109 0.000 1.024 45 K CA -1.570 54.753 56.287 0.060 0.000 0.906 45 K CB 0.081 32.599 32.500 0.030 0.000 1.051 45 K HN 0.284 nan 8.250 nan 0.000 0.491 46 P HA 0.029 nan 4.420 nan 0.000 0.272 46 P C -0.885 176.450 177.300 0.058 0.000 1.223 46 P CA -0.450 62.710 63.100 0.099 0.000 0.784 46 P CB 0.423 32.149 31.700 0.042 0.000 0.923 47 L N 1.868 123.126 121.223 0.059 0.000 2.416 47 L HA 0.272 4.573 4.340 -0.065 0.000 0.272 47 L C 0.483 177.279 176.870 -0.122 0.000 1.161 47 L CA 0.741 55.513 54.840 -0.113 0.000 0.845 47 L CB 0.337 42.281 42.059 -0.192 0.000 1.119 47 L HN 0.236 nan 8.230 nan 0.000 0.464 48 S N 3.534 119.133 115.700 -0.169 0.000 2.667 48 S HA 0.545 4.976 4.470 -0.065 0.000 0.304 48 S C -0.981 173.477 174.600 -0.237 0.000 1.135 48 S CA -0.645 57.457 58.200 -0.163 0.000 1.125 48 S CB 0.392 63.522 63.200 -0.118 0.000 0.996 48 S HN 0.296 nan 8.310 nan 0.000 0.474 49 V N 4.927 124.664 119.914 -0.294 0.000 2.333 49 V HA 0.443 4.524 4.120 -0.065 0.000 0.274 49 V C -0.002 175.836 176.094 -0.426 0.000 1.028 49 V CA -0.506 61.500 62.300 -0.490 0.000 0.851 49 V CB 1.358 32.807 31.823 -0.624 0.000 1.000 49 V HN 0.845 nan 8.190 nan 0.000 0.456 50 S N 5.062 120.557 115.700 -0.342 0.000 2.328 50 S HA 0.396 4.827 4.470 -0.065 0.000 0.204 50 S C -0.112 174.501 174.600 0.023 0.000 1.475 50 S CA -0.391 57.722 58.200 -0.145 0.000 1.148 50 S CB 0.018 63.176 63.200 -0.070 0.000 1.077 50 S HN 0.658 nan 8.310 nan 0.000 0.479 51 Y N 1.799 122.072 120.300 -0.045 0.000 2.468 51 Y HA 0.081 4.594 4.550 -0.062 0.000 0.268 51 Y C 1.946 177.829 175.900 -0.028 0.000 1.177 51 Y CA -1.333 56.739 58.100 -0.047 0.000 1.265 51 Y CB -0.398 38.026 38.460 -0.061 0.000 1.103 51 Y HN 0.577 nan 8.280 nan 0.000 0.522 52 D N -0.685 119.783 120.400 0.113 0.000 2.263 52 D HA -0.175 4.426 4.640 -0.065 0.000 0.208 52 D C 0.758 177.094 176.300 0.060 0.000 0.971 52 D CA 1.007 55.046 54.000 0.065 0.000 0.867 52 D CB 0.144 40.962 40.800 0.031 0.000 0.929 52 D HN 0.229 nan 8.370 nan 0.000 0.492 53 Q N 0.225 120.067 119.800 0.070 0.000 2.186 53 Q HA 0.393 4.694 4.340 -0.065 0.000 0.241 53 Q C -0.135 175.911 176.000 0.077 0.000 0.849 53 Q CA -0.378 55.462 55.803 0.061 0.000 1.053 53 Q CB 0.954 29.721 28.738 0.048 0.000 1.146 53 Q HN 0.342 nan 8.270 nan 0.000 0.475 54 A N 0.716 123.589 122.820 0.088 0.000 2.498 54 A HA 0.321 4.602 4.320 -0.065 0.000 0.239 54 A C 0.069 177.768 177.584 0.192 0.000 1.068 54 A CA 0.527 52.630 52.037 0.110 0.000 0.766 54 A CB 0.308 19.336 19.000 0.046 0.000 1.003 54 A HN 0.123 nan 8.150 nan 0.000 0.497 55 T N 2.364 117.094 114.554 0.293 0.000 3.068 55 T HA 0.403 4.714 4.350 -0.065 0.000 0.364 55 T C -0.004 174.828 174.700 0.221 0.000 1.161 55 T CA -0.144 62.083 62.100 0.212 0.000 1.155 55 T CB 0.323 69.272 68.868 0.135 0.000 1.060 55 T HN 0.899 nan 8.240 nan 0.000 0.513 56 S N 3.102 118.830 115.700 0.047 0.000 2.565 56 S HA 0.498 4.930 4.470 -0.065 0.000 0.276 56 S C 0.918 175.385 174.600 -0.221 0.000 1.326 56 S CA -0.846 57.100 58.200 -0.423 0.000 1.045 56 S CB 0.954 63.856 63.200 -0.497 0.000 0.918 56 S HN 0.572 nan 8.310 nan 0.000 0.505 57 L N 0.868 121.954 121.223 -0.228 0.000 2.600 57 L HA 0.465 4.767 4.340 -0.065 0.000 0.213 57 L C 1.185 178.019 176.870 -0.061 0.000 1.045 57 L CA 0.092 54.872 54.840 -0.100 0.000 0.863 57 L CB 0.142 42.166 42.059 -0.057 0.000 1.189 57 L HN 0.751 nan 8.230 nan 0.000 0.484 58 R N -0.126 120.328 120.500 -0.076 0.000 2.692 58 R HA 0.504 4.805 4.340 -0.065 0.000 0.269 58 R C -2.109 174.153 176.300 -0.062 0.000 1.030 58 R CA -0.585 55.501 56.100 -0.024 0.000 0.882 58 R CB 2.702 32.978 30.300 -0.041 0.000 1.250 58 R HN -0.010 nan 8.270 nan 0.000 0.465 59 I N 3.381 123.895 120.570 -0.093 0.000 2.509 59 I HA 0.533 4.664 4.170 -0.065 0.000 0.293 59 I C -1.751 174.286 176.117 -0.135 0.000 1.020 59 I CA -1.016 60.161 61.300 -0.205 0.000 1.088 59 I CB 1.752 39.446 38.000 -0.510 0.000 1.267 59 I HN 0.623 nan 8.210 nan 0.000 0.430 60 L N 7.687 128.866 121.223 -0.074 0.000 2.445 60 L HA 0.560 4.861 4.340 -0.065 0.000 0.262 60 L C -1.586 175.293 176.870 0.016 0.000 0.974 60 L CA -0.358 54.457 54.840 -0.042 0.000 0.822 60 L CB 1.953 43.989 42.059 -0.039 0.000 1.339 60 L HN 0.610 nan 8.230 nan 0.000 0.409 61 N N 2.352 121.052 118.700 0.000 0.000 2.457 61 N HA 0.219 4.920 4.740 -0.065 0.000 0.250 61 N C -0.376 175.130 175.510 -0.006 0.000 0.982 61 N CA -0.283 52.787 53.050 0.033 0.000 0.941 61 N CB 0.872 39.361 38.487 0.003 0.000 1.120 61 N HN 0.807 nan 8.380 nan 0.000 0.505 62 N N 2.910 121.607 118.700 -0.005 0.000 2.270 62 N HA 0.159 4.860 4.740 -0.065 0.000 0.198 62 N C 1.035 176.412 175.510 -0.223 0.000 1.117 62 N CA 0.347 53.364 53.050 -0.055 0.000 0.845 62 N CB 0.161 38.658 38.487 0.017 0.000 0.980 62 N HN 0.646 nan 8.380 nan 0.000 0.486 63 G N -0.439 108.244 108.800 -0.195 0.000 2.195 63 G HA2 -0.317 3.604 3.960 -0.065 0.000 0.246 63 G HA3 -0.317 3.604 3.960 -0.065 0.000 0.246 63 G C 0.532 175.198 174.900 -0.389 0.000 0.984 63 G CA 0.546 45.451 45.100 -0.324 0.000 0.633 63 G HN 0.622 nan 8.290 nan 0.000 0.525 64 H N -0.264 118.856 119.070 0.083 0.000 3.255 64 H HA 0.671 5.226 4.556 -0.001 0.000 0.256 64 H C 0.995 176.425 175.328 0.170 0.000 1.049 64 H CA 0.868 57.008 56.048 0.152 0.000 1.202 64 H CB 1.126 30.898 29.762 0.018 0.000 1.497 64 H HN 1.182 nan 8.280 nan 0.000 0.503 65 A N 0.580 123.501 122.820 0.168 0.000 2.343 65 A HA 0.384 4.665 4.320 -0.065 0.000 0.296 65 A C -1.896 175.791 177.584 0.172 0.000 1.020 65 A CA -0.845 51.258 52.037 0.110 0.000 0.579 65 A CB -0.129 18.819 19.000 -0.088 0.000 1.441 65 A HN 0.215 nan 8.150 nan 0.000 0.552 66 F N 0.841 120.886 119.950 0.159 0.000 2.426 66 F HA 0.745 5.221 4.527 -0.086 0.000 0.348 66 F C -0.379 175.442 175.800 0.034 0.000 1.124 66 F CA -0.663 57.351 58.000 0.022 0.000 1.008 66 F CB 0.978 39.922 39.000 -0.092 0.000 1.139 66 F HN 0.508 nan 8.300 nan 0.000 0.452 67 N N 2.849 121.589 118.700 0.066 0.000 2.443 67 N HA 0.556 5.257 4.740 -0.065 0.000 0.295 67 N C -1.514 173.937 175.510 -0.099 0.000 1.076 67 N CA -1.097 51.942 53.050 -0.019 0.000 0.919 67 N CB 2.592 41.064 38.487 -0.025 0.000 1.176 67 N HN 0.444 nan 8.380 nan 0.000 0.487 68 V N 2.106 121.828 119.914 -0.319 0.000 2.311 68 V HA 0.166 4.247 4.120 -0.065 0.000 0.275 68 V C -0.127 175.734 176.094 -0.387 0.000 1.022 68 V CA -0.522 61.492 62.300 -0.478 0.000 0.830 68 V CB 0.685 31.930 31.823 -0.964 0.000 1.012 68 V HN 0.663 nan 8.190 nan 0.000 0.452 69 E N 3.999 124.036 120.200 -0.271 0.000 2.301 69 E HA 0.559 4.870 4.350 -0.065 0.000 0.275 69 E C -1.162 175.264 176.600 -0.291 0.000 1.030 69 E CA -0.217 56.094 56.400 -0.147 0.000 0.852 69 E CB 1.355 31.006 29.700 -0.082 0.000 1.060 69 E HN 0.496 nan 8.360 nan 0.000 0.401 70 F N 0.481 120.432 119.950 0.000 0.000 2.575 70 F HA 0.180 4.670 4.527 -0.062 0.000 0.330 70 F C 0.278 176.102 175.800 0.041 0.000 1.056 70 F CA -1.073 56.942 58.000 0.024 0.000 0.964 70 F CB 1.183 40.192 39.000 0.015 0.000 1.258 70 F HN 0.310 nan 8.300 nan 0.000 0.484 71 D N 1.245 121.781 120.400 0.227 0.000 2.352 71 D HA 0.087 4.688 4.640 -0.065 0.000 0.245 71 D C -0.244 176.168 176.300 0.187 0.000 1.224 71 D CA -0.180 53.916 54.000 0.160 0.000 0.879 71 D CB 0.244 41.114 40.800 0.116 0.000 1.057 71 D HN 0.479 nan 8.370 nan 0.000 0.491 72 D N 1.595 122.122 120.400 0.212 0.000 2.738 72 D HA -0.029 4.572 4.640 -0.065 0.000 0.246 72 D C 0.470 176.936 176.300 0.276 0.000 1.270 72 D CA -0.235 53.920 54.000 0.258 0.000 0.833 72 D CB -0.203 40.850 40.800 0.421 0.000 1.040 72 D HN 0.227 nan 8.370 nan 0.000 0.487 73 S N -1.231 114.581 115.700 0.185 0.000 2.558 73 S HA 0.082 4.513 4.470 -0.065 0.000 0.217 73 S C 0.719 175.396 174.600 0.128 0.000 0.975 73 S CA -0.093 58.204 58.200 0.162 0.000 0.912 73 S CB 0.188 63.456 63.200 0.114 0.000 0.776 73 S HN 0.277 nan 8.310 nan 0.000 0.526 74 Q N -0.001 119.860 119.800 0.103 0.000 2.565 74 Q HA 0.339 4.640 4.340 -0.065 0.000 0.294 74 Q C -1.805 174.214 176.000 0.031 0.000 1.005 74 Q CA -0.878 54.962 55.803 0.062 0.000 0.771 74 Q CB 1.147 29.917 28.738 0.053 0.000 1.486 74 Q HN -0.005 nan 8.270 nan 0.000 0.422 75 D N 1.396 121.799 120.400 0.005 0.000 2.848 75 D HA 0.050 4.651 4.640 -0.065 0.000 0.232 75 D C 0.275 176.578 176.300 0.004 0.000 1.107 75 D CA 0.551 54.538 54.000 -0.021 0.000 1.020 75 D CB 0.249 41.029 40.800 -0.033 0.000 1.148 75 D HN 0.261 nan 8.370 nan 0.000 0.453 76 K N 0.310 120.724 120.400 0.023 0.000 1.997 76 K HA 0.161 4.442 4.320 -0.065 0.000 0.212 76 K C 0.829 177.462 176.600 0.056 0.000 1.033 76 K CA 0.469 56.781 56.287 0.043 0.000 0.950 76 K CB 0.197 32.734 32.500 0.062 0.000 0.751 76 K HN 0.106 nan 8.250 nan 0.000 0.444 77 A N 2.298 125.148 122.820 0.050 0.000 2.366 77 A HA 0.403 4.684 4.320 -0.065 0.000 0.322 77 A C -0.250 177.430 177.584 0.160 0.000 1.397 77 A CA -0.591 51.515 52.037 0.114 0.000 0.984 77 A CB -0.081 18.834 19.000 -0.141 0.000 1.149 77 A HN 0.173 nan 8.150 nan 0.000 0.540 78 V N 0.899 120.917 119.914 0.172 0.000 3.046 78 V HA 0.895 4.976 4.120 -0.065 0.000 0.316 78 V C -0.728 175.382 176.094 0.027 0.000 1.104 78 V CA -1.099 61.260 62.300 0.099 0.000 1.006 78 V CB 1.702 33.525 31.823 -0.001 0.000 1.058 78 V HN 0.842 nan 8.190 nan 0.000 0.440 79 L N 3.035 124.219 121.223 -0.066 0.000 2.381 79 L HA 0.830 5.132 4.340 -0.065 0.000 0.274 79 L C -0.420 176.343 176.870 -0.180 0.000 0.988 79 L CA -0.069 54.610 54.840 -0.268 0.000 0.824 79 L CB 1.461 43.123 42.059 -0.661 0.000 1.263 79 L HN 1.084 nan 8.230 nan 0.000 0.410 80 K N 3.372 123.670 120.400 -0.171 0.000 2.469 80 K HA 1.004 5.285 4.320 -0.065 0.000 0.268 80 K C -0.119 176.401 176.600 -0.134 0.000 1.027 80 K CA -0.553 55.672 56.287 -0.104 0.000 0.893 80 K CB 1.497 33.965 32.500 -0.053 0.000 1.460 80 K HN 0.965 nan 8.250 nan 0.000 0.449 81 G N -0.564 108.182 108.800 -0.090 0.000 2.615 81 G HA2 0.209 4.130 3.960 -0.065 0.000 0.218 81 G HA3 0.209 4.130 3.960 -0.065 0.000 0.218 81 G C 0.515 175.351 174.900 -0.106 0.000 1.339 81 G CA 0.071 45.123 45.100 -0.079 0.000 0.884 81 G HN 1.801 nan 8.290 nan 0.000 0.559 82 G N -0.887 107.879 108.800 -0.057 0.000 2.550 82 G HA2 0.007 3.928 3.960 -0.065 0.000 0.277 82 G HA3 0.007 3.928 3.960 -0.065 0.000 0.277 82 G C -0.484 174.428 174.900 0.019 0.000 1.190 82 G CA 1.421 46.503 45.100 -0.029 0.000 0.971 82 G HN 1.603 nan 8.290 nan 0.000 0.559 83 P HA 0.259 nan 4.420 nan 0.000 0.255 83 P C 0.725 178.015 177.300 -0.017 0.000 1.248 83 P CA 0.167 63.281 63.100 0.024 0.000 0.807 83 P CB -0.008 31.726 31.700 0.057 0.000 1.150 84 L N 0.343 121.526 121.223 -0.067 0.000 2.418 84 L HA 0.358 4.660 4.340 -0.065 0.000 0.265 84 L C 0.400 177.296 176.870 0.044 0.000 1.143 84 L CA -0.172 54.648 54.840 -0.033 0.000 0.809 84 L CB 0.316 42.283 42.059 -0.153 0.000 1.124 84 L HN -0.226 nan 8.230 nan 0.000 0.456 85 D N 1.888 122.359 120.400 0.119 0.000 2.440 85 D HA 0.524 5.125 4.640 -0.065 0.000 0.239 85 D C 0.345 176.696 176.300 0.084 0.000 1.084 85 D CA 0.396 54.441 54.000 0.076 0.000 0.843 85 D CB 1.874 42.706 40.800 0.052 0.000 1.097 85 D HN 0.780 nan 8.370 nan 0.000 0.531 86 G N 2.196 111.018 108.800 0.036 0.000 2.627 86 G HA2 -0.165 3.756 3.960 -0.065 0.000 0.214 86 G HA3 -0.165 3.756 3.960 -0.065 0.000 0.214 86 G C -0.363 174.553 174.900 0.027 0.000 1.331 86 G CA -0.808 44.283 45.100 -0.016 0.000 0.891 86 G HN 0.418 nan 8.290 nan 0.000 0.539 87 T N 0.114 114.626 114.554 -0.070 0.000 2.929 87 T HA 0.655 4.966 4.350 -0.065 0.000 0.284 87 T C -1.071 173.532 174.700 -0.161 0.000 1.014 87 T CA 0.043 62.113 62.100 -0.050 0.000 1.051 87 T CB 1.561 70.369 68.868 -0.101 0.000 1.028 87 T HN 0.559 nan 8.240 nan 0.000 0.485 88 Y N 0.809 121.001 120.300 -0.180 0.000 2.346 88 Y HA 0.433 4.943 4.550 -0.066 0.000 0.332 88 Y C 0.490 176.264 175.900 -0.209 0.000 0.985 88 Y CA -1.045 56.935 58.100 -0.200 0.000 1.112 88 Y CB 1.498 39.884 38.460 -0.124 0.000 1.170 88 Y HN 0.381 nan 8.280 nan 0.000 0.447 89 R N 2.581 122.842 120.500 -0.399 0.000 2.357 89 R HA 0.381 4.682 4.340 -0.065 0.000 0.296 89 R C -0.902 175.303 176.300 -0.157 0.000 1.052 89 R CA -1.104 54.786 56.100 -0.350 0.000 0.988 89 R CB 1.128 31.026 30.300 -0.670 0.000 1.025 89 R HN 0.514 nan 8.270 nan 0.000 0.469 90 L N 4.648 125.840 121.223 -0.052 0.000 2.433 90 L HA 0.068 4.369 4.340 -0.065 0.000 0.275 90 L C 0.657 177.478 176.870 -0.082 0.000 1.128 90 L CA 0.751 55.410 54.840 -0.302 0.000 0.875 90 L CB 0.353 42.102 42.059 -0.516 0.000 1.171 90 L HN 0.795 nan 8.230 nan 0.000 0.463 91 I N 3.058 123.657 120.570 0.048 0.000 3.081 91 I HA 0.123 4.254 4.170 -0.065 0.000 0.274 91 I C -0.182 176.058 176.117 0.205 0.000 1.178 91 I CA 0.238 61.665 61.300 0.212 0.000 1.460 91 I CB 0.201 38.365 38.000 0.273 0.000 1.137 91 I HN 0.918 nan 8.210 nan 0.000 0.443 92 Q N 0.316 120.220 119.800 0.174 0.000 2.848 92 Q HA 0.335 4.636 4.340 -0.065 0.000 0.288 92 Q C -1.264 174.903 176.000 0.277 0.000 0.907 92 Q CA -0.828 55.132 55.803 0.262 0.000 0.792 92 Q CB 0.914 29.722 28.738 0.117 0.000 1.534 92 Q HN 0.150 nan 8.270 nan 0.000 0.419 93 F N -0.773 119.331 119.950 0.256 0.000 2.588 93 F HA 0.937 5.429 4.527 -0.058 0.000 0.310 93 F C -1.033 174.827 175.800 0.100 0.000 1.082 93 F CA -0.533 57.527 58.000 0.101 0.000 0.929 93 F CB 1.950 40.989 39.000 0.064 0.000 1.254 93 F HN 0.874 nan 8.300 nan 0.000 0.455 94 H N -0.073 119.166 119.070 0.282 0.000 2.960 94 H HA 0.622 5.144 4.556 -0.057 0.000 0.323 94 H C -2.168 173.100 175.328 -0.100 0.000 1.326 94 H CA -1.057 55.020 56.048 0.048 0.000 1.124 94 H CB 1.649 31.398 29.762 -0.021 0.000 1.853 94 H HN 0.634 nan 8.280 nan 0.000 0.536 95 F N -0.382 119.573 119.950 0.008 0.000 2.613 95 F HA 0.513 4.997 4.527 -0.071 0.000 0.342 95 F C 0.219 176.125 175.800 0.177 0.000 1.066 95 F CA -0.575 57.527 58.000 0.170 0.000 1.002 95 F CB 1.570 40.736 39.000 0.276 0.000 1.319 95 F HN 0.452 nan 8.300 nan 0.000 0.495 96 H N 0.433 119.827 119.070 0.539 0.000 3.239 96 H HA 0.146 4.668 4.556 -0.056 0.000 0.320 96 H C -1.486 174.100 175.328 0.431 0.000 1.074 96 H CA -0.910 55.300 56.048 0.269 0.000 1.553 96 H CB 1.165 31.048 29.762 0.201 0.000 1.752 96 H HN 0.798 nan 8.280 nan 0.000 0.513 97 W N 2.958 124.487 121.300 0.383 0.000 3.052 97 W HA 0.816 5.426 4.660 -0.084 0.000 0.366 97 W C -0.260 176.469 176.519 0.350 0.000 1.438 97 W CA -1.142 56.412 57.345 0.348 0.000 1.266 97 W CB 0.381 30.067 29.460 0.378 0.000 1.720 97 W HN 0.507 nan 8.180 nan 0.000 0.657 98 G N -0.709 108.401 108.800 0.517 0.000 3.013 98 G HA2 0.411 4.332 3.960 -0.065 0.000 0.278 98 G HA3 0.411 4.332 3.960 -0.065 0.000 0.278 98 G C -0.109 175.023 174.900 0.387 0.000 1.353 98 G CA -0.440 44.895 45.100 0.392 0.000 1.043 98 G HN 0.800 nan 8.290 nan 0.000 0.523 99 S N -1.494 114.384 115.700 0.296 0.000 2.548 99 S HA 0.371 4.802 4.470 -0.065 0.000 0.215 99 S C 0.517 175.221 174.600 0.173 0.000 0.976 99 S CA -0.016 58.323 58.200 0.232 0.000 0.908 99 S CB -0.275 63.042 63.200 0.195 0.000 0.781 99 S HN 0.318 nan 8.310 nan 0.000 0.519 100 L N 0.821 122.142 121.223 0.163 0.000 2.424 100 L HA 0.463 4.764 4.340 -0.065 0.000 0.258 100 L C -0.350 176.576 176.870 0.094 0.000 0.995 100 L CA -0.877 54.028 54.840 0.108 0.000 0.821 100 L CB 1.769 43.882 42.059 0.090 0.000 1.383 100 L HN -0.177 nan 8.230 nan 0.000 0.410 101 D N 1.403 121.840 120.400 0.062 0.000 2.384 101 D HA -0.075 4.526 4.640 -0.065 0.000 0.222 101 D C 1.491 177.807 176.300 0.027 0.000 0.976 101 D CA 1.093 55.122 54.000 0.048 0.000 0.915 101 D CB 0.147 40.964 40.800 0.028 0.000 0.896 101 D HN 0.802 nan 8.370 nan 0.000 0.523 102 G N -0.052 108.754 108.800 0.011 0.000 3.337 102 G HA2 0.118 4.039 3.960 -0.065 0.000 0.246 102 G HA3 0.118 4.039 3.960 -0.065 0.000 0.246 102 G C 0.239 175.096 174.900 -0.071 0.000 1.131 102 G CA -0.271 44.810 45.100 -0.032 0.000 0.773 102 G HN 0.311 nan 8.290 nan 0.000 0.544 103 Q N -2.873 116.887 119.800 -0.067 0.000 2.472 103 Q HA 0.603 4.904 4.340 -0.065 0.000 0.281 103 Q C 0.016 175.898 176.000 -0.197 0.000 0.997 103 Q CA -0.554 55.114 55.803 -0.226 0.000 0.828 103 Q CB 1.542 30.162 28.738 -0.195 0.000 1.443 103 Q HN 0.366 nan 8.270 nan 0.000 0.390 104 G N 0.745 109.249 108.800 -0.494 0.000 3.382 104 G HA2 -0.141 3.780 3.960 -0.065 0.000 0.214 104 G HA3 -0.141 3.780 3.960 -0.065 0.000 0.214 104 G C 0.053 174.919 174.900 -0.058 0.000 1.025 104 G CA 0.083 45.078 45.100 -0.176 0.000 0.869 104 G HN 1.141 nan 8.290 nan 0.000 0.458 105 S N 0.505 116.198 115.700 -0.012 0.000 2.592 105 S HA 0.565 4.996 4.470 -0.065 0.000 0.271 105 S C 0.822 175.467 174.600 0.074 0.000 1.326 105 S CA 0.678 58.988 58.200 0.183 0.000 1.024 105 S CB 2.075 65.549 63.200 0.457 0.000 0.921 105 S HN 0.380 nan 8.310 nan 0.000 0.527 106 E N 0.690 120.990 120.200 0.166 0.000 2.127 106 E HA 0.036 4.347 4.350 -0.065 0.000 0.191 106 E C -0.195 176.410 176.600 0.008 0.000 0.964 106 E CA 0.503 56.963 56.400 0.101 0.000 0.832 106 E CB -0.072 29.641 29.700 0.021 0.000 0.790 106 E HN 0.777 nan 8.360 nan 0.000 0.465 107 H N 0.652 119.800 119.070 0.131 0.000 2.525 107 H HA 0.170 4.686 4.556 -0.066 0.000 0.339 107 H C -0.093 175.437 175.328 0.336 0.000 1.109 107 H CA 0.136 56.282 56.048 0.162 0.000 1.352 107 H CB 1.142 30.996 29.762 0.154 0.000 1.461 107 H HN -0.026 nan 8.280 nan 0.000 0.533 108 T N -0.267 114.428 114.554 0.235 0.000 2.885 108 T HA 0.561 4.872 4.350 -0.065 0.000 0.285 108 T C -0.600 174.095 174.700 -0.010 0.000 1.019 108 T CA -0.994 61.166 62.100 0.100 0.000 1.010 108 T CB 1.219 70.080 68.868 -0.011 0.000 1.022 108 T HN 0.260 nan 8.240 nan 0.000 0.466 109 V N 3.175 123.034 119.914 -0.091 0.000 2.313 109 V HA 0.341 4.422 4.120 -0.065 0.000 0.278 109 V C -0.366 175.646 176.094 -0.135 0.000 1.017 109 V CA -0.435 61.757 62.300 -0.180 0.000 0.823 109 V CB 0.441 32.181 31.823 -0.138 0.000 1.010 109 V HN 1.120 nan 8.190 nan 0.000 0.443 110 D N 4.622 124.942 120.400 -0.134 0.000 2.746 110 D HA -0.152 4.449 4.640 -0.065 0.000 0.236 110 D C 0.932 177.189 176.300 -0.072 0.000 1.129 110 D CA 0.755 54.711 54.000 -0.073 0.000 0.691 110 D CB -0.505 40.278 40.800 -0.027 0.000 1.077 110 D HN 0.768 nan 8.370 nan 0.000 0.432 111 K N -2.388 117.963 120.400 -0.082 0.000 3.500 111 K HA -0.242 4.039 4.320 -0.065 0.000 0.313 111 K C 0.436 176.976 176.600 -0.100 0.000 1.338 111 K CA 1.157 57.399 56.287 -0.075 0.000 0.963 111 K CB -1.214 31.251 32.500 -0.057 0.000 1.267 111 K HN 0.577 nan 8.250 nan 0.000 0.448 112 K N 2.002 122.322 120.400 -0.134 0.000 2.201 112 K HA 0.222 4.503 4.320 -0.065 0.000 0.278 112 K C -0.427 176.036 176.600 -0.228 0.000 1.027 112 K CA -0.240 55.920 56.287 -0.212 0.000 0.909 112 K CB 0.702 33.028 32.500 -0.290 0.000 1.062 112 K HN -0.042 nan 8.250 nan 0.000 0.465 113 K N 3.206 123.462 120.400 -0.240 0.000 2.164 113 K HA 0.253 4.534 4.320 -0.065 0.000 0.258 113 K C -0.794 175.679 176.600 -0.210 0.000 0.951 113 K CA -0.676 55.512 56.287 -0.165 0.000 0.844 113 K CB 1.186 33.554 32.500 -0.220 0.000 1.099 113 K HN 0.406 nan 8.250 nan 0.000 0.435 114 Y N -0.291 119.989 120.300 -0.033 0.000 2.612 114 Y HA 0.244 4.755 4.550 -0.066 0.000 0.334 114 Y C 1.521 177.448 175.900 0.046 0.000 1.227 114 Y CA -0.395 57.722 58.100 0.028 0.000 1.356 114 Y CB 0.768 39.309 38.460 0.133 0.000 1.534 114 Y HN 0.721 nan 8.280 nan 0.000 0.576 115 A N 0.206 123.196 122.820 0.283 0.000 1.929 115 A HA 0.344 4.625 4.320 -0.065 0.000 0.216 115 A C 0.892 178.639 177.584 0.271 0.000 1.176 115 A CA 1.800 53.959 52.037 0.204 0.000 0.628 115 A CB -0.659 18.437 19.000 0.160 0.000 0.816 115 A HN 0.737 nan 8.150 nan 0.000 0.444 116 A N -1.983 121.042 122.820 0.341 0.000 2.791 116 A HA 0.709 4.990 4.320 -0.065 0.000 0.309 116 A C -1.050 176.759 177.584 0.374 0.000 1.200 116 A CA 0.013 52.307 52.037 0.429 0.000 0.635 116 A CB 0.710 20.043 19.000 0.555 0.000 1.393 116 A HN 0.241 nan 8.150 nan 0.000 0.557 117 E N -0.517 119.898 120.200 0.358 0.000 2.506 117 E HA 0.403 4.714 4.350 -0.065 0.000 0.308 117 E C -2.213 174.328 176.600 -0.097 0.000 0.931 117 E CA -0.545 55.907 56.400 0.088 0.000 0.800 117 E CB 1.430 31.116 29.700 -0.023 0.000 1.292 117 E HN 0.771 nan 8.360 nan 0.000 0.401 118 L N 4.572 125.667 121.223 -0.212 0.000 2.326 118 L HA 0.451 4.752 4.340 -0.065 0.000 0.278 118 L C -1.357 175.347 176.870 -0.276 0.000 1.092 118 L CA 0.121 54.641 54.840 -0.534 0.000 0.810 118 L CB 0.803 42.507 42.059 -0.593 0.000 1.153 118 L HN 0.613 nan 8.230 nan 0.000 0.439 119 H N 5.403 124.293 119.070 -0.300 0.000 2.800 119 H HA 0.431 4.947 4.556 -0.066 0.000 0.322 119 H C -1.093 174.129 175.328 -0.177 0.000 0.979 119 H CA -0.847 55.098 56.048 -0.173 0.000 1.277 119 H CB 1.256 30.922 29.762 -0.160 0.000 1.484 119 H HN 0.472 nan 8.280 nan 0.000 0.512 120 L N 4.550 125.810 121.223 0.061 0.000 2.270 120 L HA 0.195 4.496 4.340 -0.065 0.000 0.286 120 L C -0.187 176.647 176.870 -0.060 0.000 1.059 120 L CA -0.534 54.328 54.840 0.036 0.000 0.839 120 L CB 0.745 42.862 42.059 0.097 0.000 1.221 120 L HN 0.376 nan 8.230 nan 0.000 0.431 121 V N 2.856 122.738 119.914 -0.054 0.000 2.555 121 V HA 0.161 4.242 4.120 -0.065 0.000 0.286 121 V C -0.115 175.886 176.094 -0.156 0.000 1.044 121 V CA -0.254 62.043 62.300 -0.005 0.000 1.026 121 V CB 0.241 32.160 31.823 0.159 0.000 0.981 121 V HN 0.625 nan 8.190 nan 0.000 0.480 122 H N 3.360 122.516 119.070 0.144 0.000 2.747 122 H HA 0.667 5.186 4.556 -0.062 0.000 0.371 122 H C -0.677 174.890 175.328 0.399 0.000 1.161 122 H CA -0.629 55.533 56.048 0.190 0.000 1.167 122 H CB 1.683 31.502 29.762 0.094 0.000 1.732 122 H HN 0.793 nan 8.280 nan 0.000 0.544 123 W N 1.047 122.596 121.300 0.415 0.000 2.819 123 W HA 0.430 5.050 4.660 -0.066 0.000 0.337 123 W C -0.883 175.649 176.519 0.022 0.000 1.077 123 W CA -0.915 56.604 57.345 0.290 0.000 1.226 123 W CB 0.981 30.604 29.460 0.270 0.000 1.419 123 W HN 0.431 nan 8.180 nan 0.000 0.502 124 N N 3.047 121.737 118.700 -0.016 0.000 2.438 124 N HA 0.007 4.708 4.740 -0.065 0.000 0.267 124 N C 0.647 176.123 175.510 -0.056 0.000 1.222 124 N CA 0.611 53.351 53.050 -0.517 0.000 0.930 124 N CB 0.973 39.259 38.487 -0.335 0.000 1.083 124 N HN 0.536 nan 8.380 nan 0.000 0.476 128 Y N 1.232 121.586 120.300 0.090 0.000 2.531 128 Y HA 0.369 4.880 4.550 -0.065 0.000 0.249 128 Y C 1.711 177.658 175.900 0.079 0.000 1.168 128 Y CA 0.181 58.323 58.100 0.070 0.000 1.226 128 Y CB 1.346 39.832 38.460 0.043 0.000 1.177 128 Y HN 0.391 nan 8.280 nan 0.000 0.527 129 G N 0.908 109.870 108.800 0.270 0.000 5.229 129 G HA2 -0.335 3.586 3.960 -0.065 0.000 0.250 129 G HA3 -0.335 3.586 3.960 -0.065 0.000 0.250 129 G C 0.266 175.209 174.900 0.071 0.000 1.380 129 G CA 0.700 45.917 45.100 0.195 0.000 0.933 129 G HN 0.421 nan 8.290 nan 0.000 0.731 130 D N -0.539 119.737 120.400 -0.207 0.000 2.533 130 D HA 0.534 5.135 4.640 -0.065 0.000 0.247 130 D C 1.042 176.841 176.300 -0.836 0.000 1.056 130 D CA -0.381 53.240 54.000 -0.632 0.000 1.054 130 D CB 1.273 41.899 40.800 -0.290 0.000 1.400 130 D HN 0.331 nan 8.370 nan 0.000 0.533 131 F N 0.913 120.199 119.950 -1.108 0.000 2.134 131 F HA 0.082 4.572 4.527 -0.061 0.000 0.299 131 F C 2.222 177.808 175.800 -0.357 0.000 1.097 131 F CA 2.159 59.677 58.000 -0.803 0.000 1.264 131 F CB -0.371 38.246 39.000 -0.639 0.000 1.001 131 F HN 0.520 nan 8.300 nan 0.000 0.479 132 G N -0.040 108.583 108.800 -0.295 0.000 2.509 132 G HA2 -0.165 3.756 3.960 -0.065 0.000 0.218 132 G HA3 -0.165 3.756 3.960 -0.065 0.000 0.218 132 G C 1.668 176.394 174.900 -0.290 0.000 1.124 132 G CA 0.349 45.283 45.100 -0.278 0.000 0.776 132 G HN 0.181 nan 8.290 nan 0.000 0.547 133 K N 0.369 120.606 120.400 -0.271 0.000 2.323 133 K HA 0.295 4.576 4.320 -0.065 0.000 0.197 133 K C 2.573 178.979 176.600 -0.324 0.000 1.043 133 K CA 0.727 56.884 56.287 -0.217 0.000 0.997 133 K CB 0.257 32.698 32.500 -0.099 0.000 0.807 133 K HN 0.243 nan 8.250 nan 0.000 0.497 134 A N 1.247 123.859 122.820 -0.347 0.000 1.930 134 A HA -0.074 4.207 4.320 -0.065 0.000 0.215 134 A C 2.090 179.437 177.584 -0.394 0.000 1.176 134 A CA 1.232 53.065 52.037 -0.340 0.000 0.632 134 A CB -0.524 18.435 19.000 -0.069 0.000 0.819 134 A HN 0.091 nan 8.150 nan 0.000 0.445 135 V N -2.826 116.796 119.914 -0.486 0.000 3.078 135 V HA -0.113 3.969 4.120 -0.065 0.000 0.265 135 V C 1.383 177.311 176.094 -0.277 0.000 1.122 135 V CA 1.521 63.584 62.300 -0.395 0.000 1.141 135 V CB -0.766 30.774 31.823 -0.472 0.000 0.735 135 V HN 0.447 nan 8.190 nan 0.000 0.498 136 Q N 0.308 119.931 119.800 -0.294 0.000 2.246 136 Q HA 0.325 4.626 4.340 -0.065 0.000 0.202 136 Q C 0.021 175.871 176.000 -0.249 0.000 0.883 136 Q CA 0.273 55.939 55.803 -0.229 0.000 0.952 136 Q CB 0.558 29.180 28.738 -0.192 0.000 1.078 136 Q HN 0.727 nan 8.270 nan 0.000 0.493 137 Q N 0.027 119.637 119.800 -0.317 0.000 2.397 137 Q HA 0.300 4.601 4.340 -0.065 0.000 0.275 137 Q C -1.944 173.962 176.000 -0.158 0.000 1.090 137 Q CA -1.831 53.794 55.803 -0.297 0.000 0.809 137 Q CB 1.948 30.305 28.738 -0.635 0.000 1.362 137 Q HN -0.109 nan 8.270 nan 0.000 0.431 138 P HA -0.115 nan 4.420 nan 0.000 0.230 138 P C -0.027 177.287 177.300 0.023 0.000 1.158 138 P CA 1.207 64.299 63.100 -0.014 0.000 0.769 138 P CB 0.384 32.089 31.700 0.009 0.000 0.807 139 D N -1.858 118.578 120.400 0.061 0.000 2.720 139 D HA 0.159 4.760 4.640 -0.065 0.000 0.285 139 D C 1.483 177.922 176.300 0.233 0.000 1.359 139 D CA -0.546 53.542 54.000 0.147 0.000 0.818 139 D CB -0.899 40.011 40.800 0.183 0.000 1.108 139 D HN -0.020 nan 8.370 nan 0.000 0.474 140 G N 0.068 108.929 108.800 0.102 0.000 2.511 140 G HA2 0.224 4.145 3.960 -0.065 0.000 0.217 140 G HA3 0.224 4.145 3.960 -0.065 0.000 0.217 140 G C 0.480 175.531 174.900 0.252 0.000 1.133 140 G CA 0.303 45.466 45.100 0.105 0.000 0.792 140 G HN 0.306 nan 8.290 nan 0.000 0.539 141 L N -0.734 120.631 121.223 0.237 0.000 2.393 141 L HA 0.743 5.044 4.340 -0.065 0.000 0.260 141 L C -0.825 176.078 176.870 0.055 0.000 1.002 141 L CA -1.197 53.795 54.840 0.253 0.000 0.818 141 L CB 2.595 44.710 42.059 0.093 0.000 1.369 141 L HN -0.062 nan 8.230 nan 0.000 0.412 142 A N 1.841 124.625 122.820 -0.059 0.000 2.457 142 A HA 0.729 5.010 4.320 -0.065 0.000 0.283 142 A C -1.071 176.359 177.584 -0.256 0.000 1.166 142 A CA -0.431 51.369 52.037 -0.395 0.000 0.740 142 A CB 1.257 19.743 19.000 -0.858 0.000 1.181 142 A HN 0.325 nan 8.150 nan 0.000 0.446 143 V N 3.084 122.686 119.914 -0.521 0.000 2.427 143 V HA 0.387 4.469 4.120 -0.065 0.000 0.286 143 V C -0.297 175.598 176.094 -0.331 0.000 1.034 143 V CA -0.559 61.436 62.300 -0.508 0.000 0.893 143 V CB 1.409 32.513 31.823 -1.198 0.000 0.982 143 V HN 0.780 nan 8.190 nan 0.000 0.452 144 L N 4.977 126.171 121.223 -0.048 0.000 2.257 144 L HA 0.737 5.038 4.340 -0.065 0.000 0.290 144 L C 0.618 177.559 176.870 0.118 0.000 1.044 144 L CA 0.369 55.217 54.840 0.013 0.000 0.810 144 L CB 0.753 42.844 42.059 0.053 0.000 1.193 144 L HN 0.728 nan 8.230 nan 0.000 0.425 145 G N 6.438 115.342 108.800 0.174 0.000 2.332 145 G HA2 0.603 4.524 3.960 -0.065 0.000 0.310 145 G HA3 0.603 4.524 3.960 -0.065 0.000 0.310 145 G C -0.785 174.065 174.900 -0.083 0.000 1.123 145 G CA -0.389 44.815 45.100 0.174 0.000 0.873 145 G HN 0.585 nan 8.290 nan 0.000 0.460 146 I N 1.933 122.416 120.570 -0.146 0.000 2.478 146 I HA 0.300 4.431 4.170 -0.065 0.000 0.287 146 I C -0.712 175.285 176.117 -0.200 0.000 1.042 146 I CA -0.613 60.599 61.300 -0.148 0.000 1.067 146 I CB 1.864 39.834 38.000 -0.051 0.000 1.233 146 I HN 0.285 nan 8.210 nan 0.000 0.431 147 F N 5.920 125.820 119.950 -0.083 0.000 2.380 147 F HA 0.444 4.933 4.527 -0.064 0.000 0.325 147 F C -0.069 175.671 175.800 -0.100 0.000 1.136 147 F CA -0.459 57.422 58.000 -0.199 0.000 1.171 147 F CB 0.625 39.159 39.000 -0.776 0.000 1.230 147 F HN 0.167 nan 8.300 nan 0.000 0.554 148 L N 2.333 123.690 121.223 0.223 0.000 2.381 148 L HA 0.432 4.734 4.340 -0.065 0.000 0.274 148 L C -0.587 176.442 176.870 0.264 0.000 0.988 148 L CA -0.728 54.246 54.840 0.222 0.000 0.824 148 L CB 1.918 44.134 42.059 0.263 0.000 1.263 148 L HN 0.583 nan 8.230 nan 0.000 0.410 149 K N 1.962 122.499 120.400 0.229 0.000 2.267 149 K HA 0.815 5.096 4.320 -0.065 0.000 0.246 149 K C -1.077 175.596 176.600 0.122 0.000 0.954 149 K CA -0.949 55.480 56.287 0.237 0.000 0.824 149 K CB 2.057 34.724 32.500 0.277 0.000 1.167 149 K HN 0.147 nan 8.250 nan 0.000 0.431 150 V N 1.849 121.812 119.914 0.083 0.000 2.488 150 V HA 0.449 4.530 4.120 -0.065 0.000 0.277 150 V C 0.634 176.746 176.094 0.030 0.000 1.046 150 V CA 0.809 63.129 62.300 0.034 0.000 0.986 150 V CB 0.295 32.127 31.823 0.015 0.000 0.989 150 V HN 1.114 nan 8.190 nan 0.000 0.475 151 G N 3.704 112.515 108.800 0.019 0.000 2.927 151 G HA2 0.189 4.110 3.960 -0.065 0.000 0.111 151 G HA3 0.189 4.110 3.960 -0.065 0.000 0.111 151 G C -0.351 174.554 174.900 0.009 0.000 1.198 151 G CA -0.110 45.001 45.100 0.017 0.000 1.382 151 G HN 0.559 nan 8.290 nan 0.000 0.663 152 S N 1.062 116.771 115.700 0.015 0.000 2.565 152 S HA 0.652 5.083 4.470 -0.065 0.000 0.274 152 S C 0.690 175.297 174.600 0.013 0.000 1.309 152 S CA 0.184 58.391 58.200 0.012 0.000 1.043 152 S CB 1.355 64.564 63.200 0.015 0.000 0.939 152 S HN 1.236 nan 8.310 nan 0.000 0.504 153 A N 2.050 124.875 122.820 0.008 0.000 2.507 153 A HA 0.324 4.605 4.320 -0.065 0.000 0.235 153 A C 0.277 177.878 177.584 0.028 0.000 1.070 153 A CA 0.104 52.147 52.037 0.009 0.000 0.768 153 A CB -0.039 18.965 19.000 0.007 0.000 1.011 153 A HN 0.590 nan 8.150 nan 0.000 0.502 154 K N 2.343 122.768 120.400 0.041 0.000 2.464 154 K HA 0.468 4.749 4.320 -0.065 0.000 0.252 154 K C -2.376 174.278 176.600 0.089 0.000 1.000 154 K CA -2.183 54.147 56.287 0.071 0.000 0.951 154 K CB 1.207 33.766 32.500 0.097 0.000 1.183 154 K HN 0.270 nan 8.250 nan 0.000 0.445 155 P HA -0.183 nan 4.420 nan 0.000 0.215 155 P C 0.960 178.338 177.300 0.131 0.000 1.163 155 P CA 1.593 64.743 63.100 0.085 0.000 0.894 155 P CB 0.222 31.958 31.700 0.060 0.000 0.791 156 G N -0.916 107.964 108.800 0.134 0.000 2.501 156 G HA2 -0.212 3.709 3.960 -0.065 0.000 0.220 156 G HA3 -0.212 3.709 3.960 -0.065 0.000 0.220 156 G C 1.282 176.416 174.900 0.391 0.000 1.114 156 G CA 0.311 45.520 45.100 0.181 0.000 0.757 156 G HN 0.251 nan 8.290 nan 0.000 0.559 157 L N -0.412 121.011 121.223 0.334 0.000 2.585 157 L HA 0.346 4.648 4.340 -0.065 0.000 0.226 157 L C 2.364 179.403 176.870 0.281 0.000 1.113 157 L CA 0.809 55.879 54.840 0.384 0.000 0.876 157 L CB 0.221 42.452 42.059 0.287 0.000 1.072 157 L HN 0.168 nan 8.230 nan 0.000 0.468 158 Q N 0.136 120.070 119.800 0.224 0.000 2.167 158 Q HA -0.183 4.118 4.340 -0.065 0.000 0.202 158 Q C 2.036 178.138 176.000 0.170 0.000 0.970 158 Q CA 1.683 57.576 55.803 0.151 0.000 0.855 158 Q CB -0.027 28.777 28.738 0.110 0.000 0.911 158 Q HN 0.426 nan 8.270 nan 0.000 0.438 159 K N -1.219 119.351 120.400 0.284 0.000 2.283 159 K HA -0.032 4.249 4.320 -0.065 0.000 0.202 159 K C 1.706 178.473 176.600 0.277 0.000 1.048 159 K CA 0.839 57.315 56.287 0.314 0.000 0.948 159 K CB 0.207 32.972 32.500 0.442 0.000 0.742 159 K HN 0.062 nan 8.250 nan 0.000 0.458 160 V N 0.137 120.150 119.914 0.165 0.000 2.346 160 V HA -0.175 3.906 4.120 -0.065 0.000 0.244 160 V C 2.041 177.992 176.094 -0.239 0.000 1.037 160 V CA 1.231 63.447 62.300 -0.140 0.000 1.029 160 V CB -0.012 31.805 31.823 -0.011 0.000 0.663 160 V HN 0.042 nan 8.190 nan 0.000 0.454 161 V N 0.289 120.163 119.914 -0.066 0.000 2.407 161 V HA -0.239 3.842 4.120 -0.065 0.000 0.248 161 V C 2.092 178.112 176.094 -0.123 0.000 1.055 161 V CA 2.046 64.298 62.300 -0.080 0.000 1.049 161 V CB -0.664 31.160 31.823 0.002 0.000 0.662 161 V HN 0.558 nan 8.190 nan 0.000 0.455 162 D N -0.665 119.692 120.400 -0.072 0.000 2.348 162 D HA -0.046 4.555 4.640 -0.065 0.000 0.216 162 D C 1.710 177.949 176.300 -0.102 0.000 0.970 162 D CA 0.759 54.723 54.000 -0.061 0.000 0.889 162 D CB 0.445 41.245 40.800 -0.001 0.000 0.912 162 D HN 0.380 nan 8.370 nan 0.000 0.524 163 V N 0.611 120.418 119.914 -0.180 0.000 3.621 163 V HA 0.090 4.171 4.120 -0.065 0.000 0.285 163 V C 1.709 177.607 176.094 -0.326 0.000 1.346 163 V CA 0.169 62.333 62.300 -0.226 0.000 1.104 163 V CB -0.176 31.488 31.823 -0.265 0.000 0.913 163 V HN 0.107 nan 8.190 nan 0.000 0.432 164 L N -0.610 120.396 121.223 -0.362 0.000 2.376 164 L HA -0.036 4.265 4.340 -0.065 0.000 0.219 164 L C 2.078 178.790 176.870 -0.262 0.000 1.133 164 L CA 1.079 55.671 54.840 -0.414 0.000 0.816 164 L CB -0.437 41.340 42.059 -0.469 0.000 0.933 164 L HN 0.341 nan 8.230 nan 0.000 0.449 165 D N -0.047 120.240 120.400 -0.187 0.000 2.178 165 D HA -0.113 4.488 4.640 -0.065 0.000 0.202 165 D C 2.147 178.377 176.300 -0.118 0.000 0.974 165 D CA 1.608 55.531 54.000 -0.129 0.000 0.841 165 D CB 0.254 40.997 40.800 -0.095 0.000 0.953 165 D HN 0.340 nan 8.370 nan 0.000 0.478 166 S N 0.176 115.796 115.700 -0.133 0.000 2.593 166 S HA 0.021 4.452 4.470 -0.065 0.000 0.217 166 S C 1.479 176.007 174.600 -0.120 0.000 0.966 166 S CA -0.257 57.877 58.200 -0.110 0.000 0.914 166 S CB -0.386 62.757 63.200 -0.096 0.000 0.776 166 S HN 0.426 nan 8.310 nan 0.000 0.523 167 I N -3.007 117.470 120.570 -0.155 0.000 3.426 167 I HA 0.489 4.621 4.170 -0.065 0.000 0.329 167 I C 1.064 177.107 176.117 -0.123 0.000 1.553 167 I CA -0.708 60.507 61.300 -0.142 0.000 1.019 167 I CB 0.379 38.266 38.000 -0.188 0.000 1.376 167 I HN -0.059 nan 8.210 nan 0.000 0.525 168 K N 1.823 122.158 120.400 -0.107 0.000 2.103 168 K HA -0.065 4.216 4.320 -0.065 0.000 0.207 168 K C 0.764 177.331 176.600 -0.055 0.000 1.048 168 K CA 1.946 58.182 56.287 -0.085 0.000 0.930 168 K CB 0.072 32.529 32.500 -0.071 0.000 0.716 168 K HN 0.705 nan 8.250 nan 0.000 0.444 169 T N -1.644 112.881 114.554 -0.049 0.000 2.950 169 T HA 0.238 4.549 4.350 -0.065 0.000 0.288 169 T C -0.542 174.138 174.700 -0.034 0.000 1.035 169 T CA -1.096 60.984 62.100 -0.033 0.000 1.028 169 T CB 1.897 70.747 68.868 -0.030 0.000 1.109 169 T HN 0.017 nan 8.240 nan 0.000 0.514 170 K N 0.130 120.512 120.400 -0.031 0.000 2.484 170 K HA 0.312 4.593 4.320 -0.065 0.000 0.280 170 K C 1.388 177.959 176.600 -0.050 0.000 1.013 170 K CA 1.211 57.468 56.287 -0.049 0.000 1.029 170 K CB -0.605 31.852 32.500 -0.071 0.000 0.902 170 K HN 1.114 nan 8.250 nan 0.000 0.481 171 G N 3.094 111.865 108.800 -0.050 0.000 2.176 171 G HA2 -0.266 3.655 3.960 -0.065 0.000 0.253 171 G HA3 -0.266 3.655 3.960 -0.065 0.000 0.253 171 G C -0.171 174.705 174.900 -0.039 0.000 0.979 171 G CA 0.170 45.245 45.100 -0.042 0.000 0.641 171 G HN 0.600 nan 8.290 nan 0.000 0.530 172 K N 0.986 121.360 120.400 -0.044 0.000 2.144 172 K HA 0.598 4.879 4.320 -0.065 0.000 0.270 172 K C 0.454 177.020 176.600 -0.056 0.000 1.005 172 K CA 0.432 56.690 56.287 -0.049 0.000 0.932 172 K CB 1.278 33.745 32.500 -0.055 0.000 1.021 172 K HN 0.493 nan 8.250 nan 0.000 0.462 173 S N -0.228 115.438 115.700 -0.057 0.000 2.732 173 S HA 0.877 5.308 4.470 -0.065 0.000 0.293 173 S C -1.347 173.213 174.600 -0.066 0.000 1.159 173 S CA -1.046 57.116 58.200 -0.064 0.000 0.847 173 S CB 2.072 65.244 63.200 -0.047 0.000 1.169 173 S HN 0.682 nan 8.310 nan 0.000 0.501 174 A N 0.520 123.301 122.820 -0.064 0.000 2.577 174 A HA 0.591 4.873 4.320 -0.065 0.000 0.297 174 A C -1.791 175.793 177.584 0.000 0.000 1.060 174 A CA -0.836 51.175 52.037 -0.043 0.000 0.697 174 A CB 0.799 19.755 19.000 -0.074 0.000 1.281 174 A HN 0.742 nan 8.150 nan 0.000 0.402 175 D N 0.994 121.407 120.400 0.021 0.000 2.450 175 D HA 0.292 4.893 4.640 -0.065 0.000 0.247 175 D C -1.016 175.364 176.300 0.133 0.000 1.162 175 D CA 1.329 55.355 54.000 0.044 0.000 0.879 175 D CB 0.554 41.367 40.800 0.021 0.000 1.163 175 D HN 0.367 nan 8.370 nan 0.000 0.472 176 F N 2.428 122.323 119.950 -0.093 0.000 2.794 176 F HA 0.086 4.580 4.527 -0.054 0.000 0.353 176 F C 0.157 175.907 175.800 -0.084 0.000 1.371 176 F CA -0.602 57.337 58.000 -0.101 0.000 1.173 176 F CB 0.332 39.233 39.000 -0.165 0.000 1.693 176 F HN 0.110 nan 8.300 nan 0.000 0.606 177 T N -1.353 113.067 114.554 -0.224 0.000 2.810 177 T HA 0.293 4.604 4.350 -0.065 0.000 0.277 177 T C 0.639 175.190 174.700 -0.249 0.000 0.973 177 T CA 0.015 61.995 62.100 -0.201 0.000 0.949 177 T CB 0.804 69.617 68.868 -0.092 0.000 1.075 177 T HN 0.462 nan 8.240 nan 0.000 0.537 178 N N -1.496 117.132 118.700 -0.119 0.000 2.681 178 N HA -0.192 4.510 4.740 -0.065 0.000 0.250 178 N C -0.816 174.662 175.510 -0.053 0.000 1.133 178 N CA 0.641 53.650 53.050 -0.068 0.000 0.732 178 N CB -1.650 36.801 38.487 -0.059 0.000 1.107 178 N HN 0.583 nan 8.380 nan 0.000 0.559 179 F N 1.486 121.290 119.950 -0.244 0.000 2.412 179 F HA 0.320 4.812 4.527 -0.057 0.000 0.348 179 F C 0.368 176.234 175.800 0.111 0.000 1.102 179 F CA -0.944 56.977 58.000 -0.133 0.000 1.196 179 F CB 0.757 39.630 39.000 -0.212 0.000 1.144 179 F HN -0.070 nan 8.300 nan 0.000 0.541 180 D N 8.029 128.044 120.400 -0.642 0.000 2.454 180 D HA 0.280 4.881 4.640 -0.065 0.000 0.225 180 D C -1.742 174.237 176.300 -0.535 0.000 1.081 180 D CA -2.290 51.485 54.000 -0.375 0.000 0.864 180 D CB 1.592 42.247 40.800 -0.242 0.000 1.040 180 D HN 0.280 nan 8.370 nan 0.000 0.517 181 P HA -0.086 nan 4.420 nan 0.000 0.228 181 P C 0.987 178.318 177.300 0.052 0.000 1.151 181 P CA 0.383 63.482 63.100 -0.001 0.000 0.770 181 P CB 0.478 32.121 31.700 -0.094 0.000 0.786 182 R N -0.215 120.328 120.500 0.071 0.000 2.189 182 R HA 0.016 4.317 4.340 -0.065 0.000 0.223 182 R C 2.297 178.607 176.300 0.017 0.000 1.092 182 R CA 1.161 57.316 56.100 0.092 0.000 0.989 182 R CB -0.812 29.526 30.300 0.063 0.000 0.876 182 R HN 0.229 nan 8.270 nan 0.000 0.457 183 G N 0.031 108.806 108.800 -0.042 0.000 3.124 183 G HA2 0.029 3.950 3.960 -0.065 0.000 0.212 183 G HA3 0.029 3.950 3.960 -0.065 0.000 0.212 183 G C 1.024 175.952 174.900 0.048 0.000 1.181 183 G CA -0.063 45.027 45.100 -0.016 0.000 0.803 183 G HN 0.151 nan 8.290 nan 0.000 0.529 184 L N -0.335 120.922 121.223 0.058 0.000 2.817 184 L HA 0.381 4.682 4.340 -0.065 0.000 0.248 184 L C 0.521 177.424 176.870 0.054 0.000 1.133 184 L CA -0.118 54.774 54.840 0.088 0.000 0.935 184 L CB 0.195 42.294 42.059 0.068 0.000 1.266 184 L HN 0.043 nan 8.230 nan 0.000 0.535 185 L N 2.760 124.008 121.223 0.042 0.000 2.380 185 L HA 0.280 4.581 4.340 -0.065 0.000 0.273 185 L C -1.742 175.138 176.870 0.017 0.000 1.138 185 L CA -1.561 53.292 54.840 0.023 0.000 0.832 185 L CB 0.374 42.436 42.059 0.006 0.000 1.124 185 L HN -0.128 nan 8.230 nan 0.000 0.454 186 P HA 0.043 nan 4.420 nan 0.000 0.277 186 P C 0.236 177.530 177.300 -0.010 0.000 1.276 186 P CA -0.448 62.656 63.100 0.008 0.000 0.788 186 P CB 1.002 32.707 31.700 0.008 0.000 1.114 187 E N -0.143 120.048 120.200 -0.015 0.000 2.072 187 E HA -0.086 4.225 4.350 -0.065 0.000 0.191 187 E C 0.505 177.082 176.600 -0.038 0.000 0.985 187 E CA 0.705 57.090 56.400 -0.025 0.000 0.801 187 E CB -0.018 29.667 29.700 -0.025 0.000 0.750 187 E HN 0.359 nan 8.360 nan 0.000 0.452 188 S N -0.585 115.084 115.700 -0.051 0.000 2.565 188 S HA 0.331 4.762 4.470 -0.065 0.000 0.290 188 S C 0.245 174.812 174.600 -0.055 0.000 1.150 188 S CA -0.721 57.438 58.200 -0.068 0.000 1.058 188 S CB 1.113 64.246 63.200 -0.112 0.000 1.032 188 S HN 0.302 nan 8.310 nan 0.000 0.510 189 L N 2.907 124.110 121.223 -0.034 0.000 2.872 189 L HA 0.322 4.623 4.340 -0.065 0.000 0.245 189 L C -0.252 176.683 176.870 0.108 0.000 1.211 189 L CA -0.296 54.557 54.840 0.021 0.000 1.013 189 L CB -0.007 42.061 42.059 0.016 0.000 1.326 189 L HN 0.539 nan 8.230 nan 0.000 0.525 190 D N 1.080 121.456 120.400 -0.039 0.000 2.399 190 D HA 0.263 4.864 4.640 -0.065 0.000 0.241 190 D C -0.422 175.837 176.300 -0.068 0.000 1.133 190 D CA 0.696 54.618 54.000 -0.130 0.000 0.890 190 D CB 0.876 41.418 40.800 -0.431 0.000 1.201 190 D HN 0.123 nan 8.370 nan 0.000 0.432 191 Y N -2.075 118.183 120.300 -0.070 0.000 2.725 191 Y HA 0.596 5.107 4.550 -0.064 0.000 0.333 191 Y C -1.738 174.132 175.900 -0.050 0.000 1.242 191 Y CA -1.463 56.581 58.100 -0.095 0.000 1.059 191 Y CB 1.156 39.623 38.460 0.010 0.000 1.306 191 Y HN 0.237 nan 8.280 nan 0.000 0.454 192 W N 1.271 122.814 121.300 0.405 0.000 2.600 192 W HA 0.568 5.189 4.660 -0.066 0.000 0.325 192 W C -0.780 175.987 176.519 0.414 0.000 1.034 192 W CA -0.748 56.769 57.345 0.286 0.000 1.226 192 W CB 2.390 31.991 29.460 0.236 0.000 1.379 192 W HN 0.719 nan 8.180 nan 0.000 0.466 193 T N 3.502 118.411 114.554 0.591 0.000 2.912 193 T HA 0.749 5.060 4.350 -0.065 0.000 0.288 193 T C -1.479 173.512 174.700 0.486 0.000 1.030 193 T CA -0.071 62.319 62.100 0.484 0.000 1.020 193 T CB 1.445 70.531 68.868 0.363 0.000 1.056 193 T HN 0.305 nan 8.240 nan 0.000 0.480 194 Y N 1.653 122.098 120.300 0.241 0.000 2.620 194 Y HA 0.630 5.140 4.550 -0.065 0.000 0.331 194 Y C -3.304 172.730 175.900 0.224 0.000 1.173 194 Y CA -2.412 55.806 58.100 0.197 0.000 1.076 194 Y CB 0.464 39.026 38.460 0.171 0.000 1.336 194 Y HN 0.397 nan 8.280 nan 0.000 0.459 195 P HA 0.449 nan 4.420 nan 0.000 0.282 195 P C -0.390 176.913 177.300 0.006 0.000 1.274 195 P CA 0.593 63.693 63.100 0.000 0.000 0.770 195 P CB 1.722 33.472 31.700 0.084 0.000 0.867 196 G N 2.187 110.988 108.800 0.001 0.000 3.214 196 G HA2 0.697 4.618 3.960 -0.065 0.000 0.188 196 G HA3 0.697 4.618 3.960 -0.065 0.000 0.188 196 G C -0.734 174.295 174.900 0.215 0.000 1.126 196 G CA -0.309 44.904 45.100 0.188 0.000 0.796 196 G HN 0.642 nan 8.290 nan 0.000 0.631 197 S N -1.790 114.114 115.700 0.340 0.000 2.790 197 S HA 0.661 5.092 4.470 -0.065 0.000 0.292 197 S C -0.731 174.059 174.600 0.316 0.000 1.197 197 S CA -0.796 57.538 58.200 0.223 0.000 0.851 197 S CB 0.544 63.828 63.200 0.139 0.000 1.217 197 S HN 0.585 nan 8.310 nan 0.000 0.526 198 L N 1.438 122.757 121.223 0.160 0.000 2.452 198 L HA 0.351 4.652 4.340 -0.065 0.000 0.267 198 L C 1.734 178.721 176.870 0.194 0.000 1.188 198 L CA 0.097 55.038 54.840 0.168 0.000 0.821 198 L CB 0.800 42.876 42.059 0.028 0.000 1.102 198 L HN 1.109 nan 8.230 nan 0.000 0.470 199 T N -3.728 110.981 114.554 0.257 0.000 3.086 199 T HA 0.068 4.380 4.350 -0.065 0.000 0.250 199 T C 0.520 175.356 174.700 0.227 0.000 1.074 199 T CA 0.200 62.448 62.100 0.246 0.000 0.988 199 T CB -0.124 68.895 68.868 0.252 0.000 0.988 199 T HN 0.734 nan 8.240 nan 0.000 0.530 200 T N -0.745 113.800 114.554 -0.015 0.000 2.906 200 T HA 0.645 4.957 4.350 -0.065 0.000 0.295 200 T C -3.390 170.756 174.700 -0.924 0.000 1.061 200 T CA -2.265 59.522 62.100 -0.522 0.000 1.000 200 T CB 1.845 70.561 68.868 -0.253 0.000 1.103 200 T HN -0.225 nan 8.240 nan 0.000 0.486 201 P HA 0.097 nan 4.420 nan 0.000 0.266 201 P C -1.481 175.180 177.300 -1.064 0.000 1.186 201 P CA -0.951 61.133 63.100 -1.694 0.000 0.767 201 P CB 0.149 30.288 31.700 -2.601 0.000 0.820 202 P HA -0.044 nan 4.420 nan 0.000 0.236 202 P C 0.244 177.200 177.300 -0.572 0.000 1.172 202 P CA 0.641 63.235 63.100 -0.843 0.000 0.759 202 P CB -0.084 31.409 31.700 -0.344 0.000 0.843 203 L N -2.831 118.127 121.223 -0.442 0.000 3.717 203 L HA -0.187 4.114 4.340 -0.065 0.000 0.411 203 L C 0.240 177.054 176.870 -0.092 0.000 1.233 203 L CA -0.051 54.663 54.840 -0.210 0.000 0.917 203 L CB -2.344 39.614 42.059 -0.168 0.000 1.902 203 L HN 0.065 nan 8.230 nan 0.000 0.894 204 L N 0.769 121.934 121.223 -0.097 0.000 2.455 204 L HA 0.055 4.357 4.340 -0.065 0.000 0.272 204 L C 1.255 178.114 176.870 -0.018 0.000 1.174 204 L CA 0.241 55.047 54.840 -0.058 0.000 0.869 204 L CB 0.282 42.289 42.059 -0.087 0.000 1.130 204 L HN 0.171 nan 8.230 nan 0.000 0.474 205 E N 2.760 122.960 120.200 -0.001 0.000 2.148 205 E HA 0.066 4.377 4.350 -0.065 0.000 0.308 205 E C -0.068 176.531 176.600 -0.001 0.000 1.278 205 E CA -0.233 56.181 56.400 0.023 0.000 1.368 205 E CB -0.020 29.701 29.700 0.035 0.000 1.229 205 E HN 0.632 nan 8.360 nan 0.000 0.494 206 C N 0.721 120.009 119.300 -0.021 0.000 3.385 206 C HA 0.222 4.643 4.460 -0.065 0.000 0.288 206 C C 0.622 175.583 174.990 -0.048 0.000 1.429 206 C CA -0.607 58.384 59.018 -0.045 0.000 1.778 206 C CB -0.561 27.125 27.740 -0.089 0.000 2.503 206 C HN 0.251 nan 8.230 nan 0.000 0.646 207 V N 1.116 120.987 119.914 -0.071 0.000 2.532 207 V HA 0.469 4.550 4.120 -0.065 0.000 0.295 207 V C 0.132 176.097 176.094 -0.214 0.000 1.041 207 V CA 0.232 62.407 62.300 -0.208 0.000 0.926 207 V CB 1.695 33.249 31.823 -0.448 0.000 0.992 207 V HN 0.299 nan 8.190 nan 0.000 0.457 208 T N 3.688 118.072 114.554 -0.283 0.000 2.874 208 T HA 0.319 4.630 4.350 -0.065 0.000 0.321 208 T C -0.671 173.832 174.700 -0.327 0.000 1.075 208 T CA -0.096 61.871 62.100 -0.221 0.000 0.966 208 T CB 0.044 68.803 68.868 -0.183 0.000 1.001 208 T HN 0.576 nan 8.240 nan 0.000 0.476 209 W N 3.954 125.057 121.300 -0.328 0.000 2.311 209 W HA 0.507 5.125 4.660 -0.069 0.000 0.310 209 W C 0.097 176.539 176.519 -0.127 0.000 1.274 209 W CA -0.713 56.459 57.345 -0.288 0.000 1.215 209 W CB 0.460 29.629 29.460 -0.485 0.000 1.227 209 W HN 0.469 nan 8.180 nan 0.000 0.523 210 I N 5.246 125.910 120.570 0.157 0.000 2.502 210 I HA 0.144 4.275 4.170 -0.065 0.000 0.276 210 I C -0.662 175.573 176.117 0.197 0.000 1.057 210 I CA -0.774 60.588 61.300 0.103 0.000 1.163 210 I CB 0.517 38.384 38.000 -0.223 0.000 1.288 210 I HN -0.069 nan 8.210 nan 0.000 0.479 211 V N 6.751 126.865 119.914 0.335 0.000 2.385 211 V HA 0.293 4.374 4.120 -0.065 0.000 0.269 211 V C 0.501 176.827 176.094 0.387 0.000 1.043 211 V CA -0.491 61.975 62.300 0.276 0.000 0.906 211 V CB 1.119 33.104 31.823 0.270 0.000 0.995 211 V HN 0.478 nan 8.190 nan 0.000 0.467 212 L N 4.594 125.948 121.223 0.218 0.000 2.416 212 L HA 0.252 4.554 4.340 -0.065 0.000 0.272 212 L C 1.670 178.638 176.870 0.163 0.000 1.161 212 L CA -0.098 54.836 54.840 0.156 0.000 0.845 212 L CB 0.336 42.440 42.059 0.075 0.000 1.119 212 L HN 0.676 nan 8.230 nan 0.000 0.464 213 K N 2.343 122.628 120.400 -0.192 0.000 2.057 213 K HA -0.106 4.175 4.320 -0.065 0.000 0.207 213 K C 0.732 177.289 176.600 -0.073 0.000 1.049 213 K CA 1.085 57.133 56.287 -0.398 0.000 0.931 213 K CB 0.209 32.165 32.500 -0.906 0.000 0.714 213 K HN 0.635 nan 8.250 nan 0.000 0.440 214 E N 1.591 121.742 120.200 -0.081 0.000 2.229 214 E HA 0.164 4.476 4.350 -0.065 0.000 0.283 214 E C -2.420 174.207 176.600 0.044 0.000 1.030 214 E CA -2.639 53.744 56.400 -0.028 0.000 0.836 214 E CB 1.134 30.795 29.700 -0.064 0.000 1.068 214 E HN 0.123 nan 8.360 nan 0.000 0.401 215 P HA 0.242 nan 4.420 nan 0.000 0.278 215 P C -0.744 176.594 177.300 0.064 0.000 1.258 215 P CA -0.374 62.756 63.100 0.050 0.000 0.811 215 P CB 0.613 32.316 31.700 0.005 0.000 1.063 216 I N -2.808 117.812 120.570 0.083 0.000 2.493 216 I HA 0.608 4.739 4.170 -0.065 0.000 0.298 216 I C -0.602 175.574 176.117 0.098 0.000 0.998 216 I CA -0.632 60.719 61.300 0.085 0.000 1.137 216 I CB 2.163 40.221 38.000 0.096 0.000 1.310 216 I HN 0.027 nan 8.210 nan 0.000 0.445 217 S N 4.358 120.106 115.700 0.079 0.000 2.578 217 S HA 0.728 5.159 4.470 -0.065 0.000 0.283 217 S C -0.213 174.421 174.600 0.056 0.000 1.195 217 S CA -0.656 57.587 58.200 0.070 0.000 1.050 217 S CB 1.813 65.045 63.200 0.053 0.000 1.012 217 S HN 0.695 nan 8.310 nan 0.000 0.511 218 V N -0.124 119.810 119.914 0.033 0.000 2.925 218 V HA 0.824 4.905 4.120 -0.065 0.000 0.311 218 V C 0.065 176.137 176.094 -0.036 0.000 1.104 218 V CA -1.174 61.120 62.300 -0.010 0.000 0.954 218 V CB 1.459 33.247 31.823 -0.059 0.000 1.022 218 V HN 0.897 nan 8.190 nan 0.000 0.427 219 S N 1.592 117.262 115.700 -0.050 0.000 2.589 219 S HA 0.193 4.624 4.470 -0.065 0.000 0.265 219 S C 1.422 175.972 174.600 -0.082 0.000 1.342 219 S CA 0.524 58.694 58.200 -0.051 0.000 1.005 219 S CB 1.196 64.370 63.200 -0.043 0.000 0.909 219 S HN 1.579 nan 8.310 nan 0.000 0.555 220 S N 0.762 116.425 115.700 -0.060 0.000 2.399 220 S HA -0.148 4.283 4.470 -0.065 0.000 0.231 220 S C 1.511 176.055 174.600 -0.094 0.000 1.022 220 S CA 1.605 59.764 58.200 -0.067 0.000 0.983 220 S CB -0.782 62.395 63.200 -0.038 0.000 0.803 220 S HN 0.801 nan 8.310 nan 0.000 0.480 221 E N 0.817 120.967 120.200 -0.084 0.000 2.204 221 E HA -0.075 4.237 4.350 -0.065 0.000 0.194 221 E C 2.313 178.830 176.600 -0.139 0.000 0.989 221 E CA 1.041 57.388 56.400 -0.089 0.000 0.824 221 E CB -0.106 29.558 29.700 -0.060 0.000 0.756 221 E HN 0.645 nan 8.360 nan 0.000 0.477 222 Q N -0.233 119.455 119.800 -0.186 0.000 2.123 222 Q HA -0.038 4.263 4.340 -0.065 0.000 0.196 222 Q C 2.175 177.816 176.000 -0.600 0.000 0.958 222 Q CA 1.184 56.811 55.803 -0.293 0.000 0.841 222 Q CB 0.265 28.855 28.738 -0.247 0.000 0.915 222 Q HN 0.206 nan 8.270 nan 0.000 0.455 223 V N 0.977 120.552 119.914 -0.566 0.000 2.548 223 V HA -0.205 3.876 4.120 -0.065 0.000 0.249 223 V C 2.174 178.000 176.094 -0.447 0.000 1.055 223 V CA 1.151 63.008 62.300 -0.740 0.000 1.065 223 V CB -0.551 31.055 31.823 -0.361 0.000 0.681 223 V HN 0.321 nan 8.190 nan 0.000 0.462 224 L N -0.109 120.966 121.223 -0.246 0.000 2.042 224 L HA -0.193 4.108 4.340 -0.065 0.000 0.210 224 L C 2.534 179.344 176.870 -0.101 0.000 1.076 224 L CA 1.731 56.499 54.840 -0.119 0.000 0.749 224 L CB -0.398 41.612 42.059 -0.081 0.000 0.893 224 L HN 0.294 nan 8.230 nan 0.000 0.432 225 K N -1.004 119.319 120.400 -0.128 0.000 2.574 225 K HA -0.104 4.177 4.320 -0.065 0.000 0.193 225 K C 1.644 178.241 176.600 -0.006 0.000 1.035 225 K CA 0.582 56.829 56.287 -0.067 0.000 0.982 225 K CB 0.061 32.518 32.500 -0.071 0.000 0.795 225 K HN 0.158 nan 8.250 nan 0.000 0.491 226 F N 0.970 120.672 119.950 -0.413 0.000 2.270 226 F HA 0.053 4.549 4.527 -0.052 0.000 0.295 226 F C 1.777 177.318 175.800 -0.432 0.000 1.087 226 F CA 0.620 58.185 58.000 -0.726 0.000 1.365 226 F CB -0.210 37.994 39.000 -1.327 0.000 1.056 226 F HN -0.119 nan 8.300 nan 0.000 0.506 227 R N 0.142 120.650 120.500 0.014 0.000 2.339 227 R HA -0.036 4.266 4.340 -0.065 0.000 0.199 227 R C 1.414 177.771 176.300 0.095 0.000 1.018 227 R CA 0.475 56.686 56.100 0.185 0.000 1.036 227 R CB -0.175 30.222 30.300 0.163 0.000 0.899 227 R HN 0.214 nan 8.270 nan 0.000 0.473 228 K N 0.210 120.625 120.400 0.025 0.000 2.374 228 K HA 0.170 4.452 4.320 -0.065 0.000 0.196 228 K C 0.261 176.847 176.600 -0.022 0.000 1.023 228 K CA -0.021 56.263 56.287 -0.005 0.000 1.103 228 K CB 0.432 32.914 32.500 -0.029 0.000 0.848 228 K HN 0.070 nan 8.250 nan 0.000 0.528 229 L N 1.007 122.224 121.223 -0.010 0.000 2.466 229 L HA 0.127 4.428 4.340 -0.065 0.000 0.257 229 L C -0.142 176.701 176.870 -0.045 0.000 1.189 229 L CA -0.227 54.598 54.840 -0.024 0.000 0.813 229 L CB 0.702 42.780 42.059 0.032 0.000 1.118 229 L HN 0.126 nan 8.230 nan 0.000 0.471 230 N N -0.694 117.971 118.700 -0.058 0.000 2.265 230 N HA 0.307 5.008 4.740 -0.065 0.000 0.300 230 N C -0.151 175.330 175.510 -0.049 0.000 1.148 230 N CA -0.727 52.278 53.050 -0.076 0.000 0.772 230 N CB 1.768 40.245 38.487 -0.018 0.000 1.434 230 N HN 0.309 nan 8.380 nan 0.000 0.481 231 F N 0.579 120.532 119.950 0.005 0.000 2.187 231 F HA -0.015 4.449 4.527 -0.106 0.000 0.295 231 F C 1.565 177.311 175.800 -0.090 0.000 1.091 231 F CA 0.339 58.309 58.000 -0.050 0.000 1.308 231 F CB -0.370 38.608 39.000 -0.037 0.000 1.030 231 F HN 0.509 nan 8.300 nan 0.000 0.487 232 N N 0.950 119.735 118.700 0.141 0.000 2.381 232 N HA 0.102 4.803 4.740 -0.065 0.000 0.241 232 N C 0.483 175.994 175.510 0.001 0.000 1.279 232 N CA 0.530 53.605 53.050 0.041 0.000 0.896 232 N CB 0.657 39.167 38.487 0.037 0.000 1.118 232 N HN 0.140 nan 8.380 nan 0.000 0.438 233 G N -0.543 108.243 108.800 -0.022 0.000 2.557 233 G HA2 0.133 4.054 3.960 -0.065 0.000 0.292 233 G HA3 0.133 4.054 3.960 -0.065 0.000 0.292 233 G C -0.489 174.397 174.900 -0.022 0.000 1.237 233 G CA -0.595 44.487 45.100 -0.030 0.000 0.978 233 G HN 0.747 nan 8.290 nan 0.000 0.498 234 E N -0.884 119.301 120.200 -0.024 0.000 2.392 234 E HA 0.369 4.680 4.350 -0.065 0.000 0.264 234 E C 1.234 177.823 176.600 -0.018 0.000 1.024 234 E CA 0.871 57.259 56.400 -0.021 0.000 0.903 234 E CB 0.293 29.980 29.700 -0.022 0.000 0.963 234 E HN 0.991 nan 8.360 nan 0.000 0.432 235 G N 3.276 112.067 108.800 -0.015 0.000 2.159 235 G HA2 -0.277 3.645 3.960 -0.065 0.000 0.256 235 G HA3 -0.277 3.645 3.960 -0.065 0.000 0.256 235 G C -0.152 174.740 174.900 -0.012 0.000 0.977 235 G CA 0.452 45.544 45.100 -0.013 0.000 0.652 235 G HN 0.569 nan 8.290 nan 0.000 0.531 236 E N 0.209 120.402 120.200 -0.012 0.000 2.235 236 E HA 0.482 4.793 4.350 -0.065 0.000 0.265 236 E C -2.618 173.981 176.600 -0.001 0.000 0.940 236 E CA -2.312 54.082 56.400 -0.011 0.000 0.819 236 E CB 1.409 31.098 29.700 -0.017 0.000 1.206 236 E HN 0.034 nan 8.360 nan 0.000 0.409 237 P HA -0.088 nan 4.420 nan 0.000 0.260 237 P C -0.725 176.590 177.300 0.025 0.000 1.185 237 P CA 0.386 63.493 63.100 0.012 0.000 0.763 237 P CB 0.277 31.985 31.700 0.013 0.000 0.776 238 E N 3.544 123.759 120.200 0.025 0.000 2.493 238 E HA -0.062 4.249 4.350 -0.065 0.000 0.255 238 E C -0.571 176.062 176.600 0.056 0.000 0.999 238 E CA 0.246 56.666 56.400 0.033 0.000 0.934 238 E CB 0.197 29.910 29.700 0.022 0.000 0.940 238 E HN 0.389 nan 8.360 nan 0.000 0.473 239 E N 5.070 125.320 120.200 0.082 0.000 2.220 239 E HA 0.250 4.561 4.350 -0.065 0.000 0.256 239 E C -0.556 176.093 176.600 0.082 0.000 0.881 239 E CA -0.534 55.951 56.400 0.141 0.000 0.766 239 E CB 1.326 31.183 29.700 0.262 0.000 1.187 239 E HN 0.460 nan 8.360 nan 0.000 0.419 240 L N 2.704 123.947 121.223 0.034 0.000 2.461 240 L HA 0.179 4.480 4.340 -0.065 0.000 0.272 240 L C 0.564 177.245 176.870 -0.314 0.000 1.197 240 L CA 0.060 54.864 54.840 -0.061 0.000 0.836 240 L CB 0.382 42.449 42.059 0.013 0.000 1.105 240 L HN 0.546 nan 8.230 nan 0.000 0.477 241 M N 5.468 124.799 119.600 -0.448 0.000 2.497 241 M HA 0.336 4.777 4.480 -0.065 0.000 0.336 241 M C -0.903 175.250 176.300 -0.245 0.000 1.378 241 M CA -0.366 54.390 55.300 -0.907 0.000 1.375 241 M CB -0.055 32.263 32.600 -0.470 0.000 1.337 241 M HN 0.444 nan 8.290 nan 0.000 0.461 242 V N 0.995 120.757 119.914 -0.252 0.000 2.971 242 V HA 0.566 4.647 4.120 -0.065 0.000 0.309 242 V C -0.537 175.562 176.094 0.008 0.000 1.130 242 V CA -0.919 61.378 62.300 -0.005 0.000 0.964 242 V CB 1.975 33.897 31.823 0.165 0.000 1.029 242 V HN 0.746 nan 8.190 nan 0.000 0.427 243 D N 2.228 122.657 120.400 0.049 0.000 2.746 243 D HA -0.149 4.452 4.640 -0.065 0.000 0.236 243 D C 0.310 176.436 176.300 -0.290 0.000 1.129 243 D CA 1.419 55.488 54.000 0.115 0.000 0.691 243 D CB -0.993 39.876 40.800 0.115 0.000 1.077 243 D HN 1.085 nan 8.370 nan 0.000 0.432 244 N N 0.447 118.904 118.700 -0.404 0.000 2.802 244 N HA 0.051 4.753 4.740 -0.065 0.000 0.288 244 N C -0.026 175.155 175.510 -0.547 0.000 1.268 244 N CA -0.516 51.976 53.050 -0.931 0.000 1.035 244 N CB -0.524 37.563 38.487 -0.666 0.000 1.353 244 N HN 0.473 nan 8.380 nan 0.000 0.522 245 W N -0.459 120.667 121.300 -0.290 0.000 2.761 245 W HA 0.559 5.180 4.660 -0.065 0.000 0.340 245 W C -0.539 176.080 176.519 0.166 0.000 1.072 245 W CA -1.104 56.275 57.345 0.056 0.000 1.215 245 W CB 0.782 30.286 29.460 0.074 0.000 1.420 245 W HN -0.139 nan 8.180 nan 0.000 0.519 246 R N 2.709 123.452 120.500 0.406 0.000 2.428 246 R HA 0.468 4.770 4.340 -0.065 0.000 0.294 246 R C -2.332 174.148 176.300 0.300 0.000 1.000 246 R CA -1.528 54.714 56.100 0.237 0.000 0.960 246 R CB 1.457 31.928 30.300 0.285 0.000 1.076 246 R HN 0.110 nan 8.270 nan 0.000 0.475 247 P HA 0.056 nan 4.420 nan 0.000 0.272 247 P C -1.179 176.186 177.300 0.107 0.000 1.230 247 P CA -0.146 63.100 63.100 0.243 0.000 0.788 247 P CB 0.799 32.558 31.700 0.099 0.000 0.949 248 A N 2.331 125.197 122.820 0.077 0.000 2.498 248 A HA 0.153 4.434 4.320 -0.065 0.000 0.239 248 A C 0.241 177.813 177.584 -0.019 0.000 1.068 248 A CA 0.170 52.200 52.037 -0.013 0.000 0.766 248 A CB -0.306 18.677 19.000 -0.029 0.000 1.003 248 A HN 0.410 nan 8.150 nan 0.000 0.497 249 Q N 0.743 120.521 119.800 -0.037 0.000 2.195 249 Q HA 0.484 4.785 4.340 -0.065 0.000 0.250 249 Q C -2.433 173.551 176.000 -0.026 0.000 0.988 249 Q CA -1.952 53.839 55.803 -0.020 0.000 0.911 249 Q CB -0.011 28.729 28.738 0.003 0.000 1.258 249 Q HN 0.490 nan 8.270 nan 0.000 0.475 250 P HA 0.048 nan 4.420 nan 0.000 0.271 250 P C 0.370 177.664 177.300 -0.010 0.000 1.216 250 P CA -0.195 62.895 63.100 -0.017 0.000 0.776 250 P CB 0.575 32.269 31.700 -0.010 0.000 0.881 251 L N 3.312 124.521 121.223 -0.024 0.000 2.179 251 L HA -0.035 4.266 4.340 -0.065 0.000 0.208 251 L C 1.049 177.928 176.870 0.014 0.000 1.096 251 L CA 1.519 56.347 54.840 -0.019 0.000 0.779 251 L CB -0.758 41.270 42.059 -0.052 0.000 0.922 251 L HN 0.404 nan 8.230 nan 0.000 0.443 252 K N -0.865 119.540 120.400 0.008 0.000 1.867 252 K HA -0.391 3.890 4.320 -0.065 0.000 0.140 252 K C 0.486 177.100 176.600 0.023 0.000 1.408 252 K CA 1.892 58.189 56.287 0.017 0.000 0.461 252 K CB -1.265 31.250 32.500 0.026 0.000 0.594 252 K HN 0.307 nan 8.250 nan 0.000 0.888 253 N N 1.804 120.524 118.700 0.033 0.000 3.259 253 N HA 0.079 4.780 4.740 -0.065 0.000 0.308 253 N C -0.976 174.565 175.510 0.052 0.000 1.334 253 N CA 0.027 53.098 53.050 0.036 0.000 1.202 253 N CB 0.155 38.662 38.487 0.034 0.000 1.485 253 N HN 0.135 nan 8.380 nan 0.000 0.549 254 R N 0.209 120.741 120.500 0.054 0.000 2.771 254 R HA 0.342 4.644 4.340 -0.065 0.000 0.274 254 R C -1.149 175.187 176.300 0.060 0.000 0.987 254 R CA -0.776 55.372 56.100 0.081 0.000 0.908 254 R CB 2.082 32.460 30.300 0.130 0.000 1.213 254 R HN 0.197 nan 8.270 nan 0.000 0.468 255 Q N 2.569 122.418 119.800 0.082 0.000 2.321 255 Q HA 0.413 4.714 4.340 -0.065 0.000 0.270 255 Q C -1.282 174.776 176.000 0.096 0.000 1.032 255 Q CA -0.569 55.270 55.803 0.061 0.000 0.784 255 Q CB 1.634 30.403 28.738 0.052 0.000 1.264 255 Q HN 0.563 nan 8.270 nan 0.000 0.448 256 I N 4.185 124.787 120.570 0.054 0.000 2.325 256 I HA 0.289 4.420 4.170 -0.065 0.000 0.291 256 I C -0.134 176.054 176.117 0.117 0.000 1.019 256 I CA -0.388 60.969 61.300 0.095 0.000 1.302 256 I CB 1.052 39.023 38.000 -0.049 0.000 1.401 256 I HN 0.459 nan 8.210 nan 0.000 0.485 257 K N 4.855 125.358 120.400 0.173 0.000 2.095 257 K HA 0.812 5.093 4.320 -0.065 0.000 0.252 257 K C -0.520 176.171 176.600 0.151 0.000 0.977 257 K CA -0.631 55.726 56.287 0.117 0.000 0.900 257 K CB 1.956 34.505 32.500 0.082 0.000 1.060 257 K HN 0.667 nan 8.250 nan 0.000 0.449 258 A N 0.337 123.161 122.820 0.007 0.000 2.413 258 A HA 0.360 4.641 4.320 -0.065 0.000 0.307 258 A C 0.106 177.532 177.584 -0.263 0.000 1.087 258 A CA -0.714 51.202 52.037 -0.201 0.000 0.750 258 A CB 1.310 20.009 19.000 -0.503 0.000 1.296 258 A HN 0.703 nan 8.150 nan 0.000 0.423 259 S N -0.029 115.424 115.700 -0.410 0.000 2.582 259 S HA 0.526 4.957 4.470 -0.065 0.000 0.234 259 S C -0.092 174.552 174.600 0.073 0.000 0.961 259 S CA -0.046 58.008 58.200 -0.243 0.000 0.953 259 S CB -1.090 61.721 63.200 -0.648 0.000 0.800 259 S HN 1.374 nan 8.310 nan 0.000 0.471 260 F N -0.521 119.425 119.950 -0.006 0.000 2.711 260 F HA 0.865 5.353 4.527 -0.065 0.000 0.313 260 F C -1.078 174.518 175.800 -0.341 0.000 1.141 260 F CA -1.269 56.617 58.000 -0.191 0.000 0.941 260 F CB 0.973 39.830 39.000 -0.238 0.000 1.349 260 F HN 0.122 nan 8.300 nan 0.000 0.464 261 K N 0.000 120.254 120.400 -0.244 0.000 2.780 261 K HA 0.000 4.281 4.320 -0.065 0.000 0.191 261 K CA 0.000 56.122 56.287 -0.275 0.000 0.838 261 K CB 0.000 32.127 32.500 -0.622 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543