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 3ibl_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 0.000 175.474 175.328 0.244 0.000 0.993 3 H CA 0.000 56.138 56.048 0.150 0.000 1.023 3 H CB 0.000 29.775 29.762 0.021 0.000 1.292 4 H N -0.946 118.182 119.070 0.097 0.000 3.037 4 H HA 0.157 4.700 4.556 -0.021 0.000 0.355 4 H C -0.335 174.978 175.328 -0.024 0.000 1.263 4 H CA -0.969 55.089 56.048 0.016 0.000 1.129 4 H CB 0.865 30.565 29.762 -0.103 0.000 1.861 4 H HN 0.707 nan 8.280 nan 0.000 0.546 5 W N 1.794 123.079 121.300 -0.024 0.000 2.148 5 W HA 0.512 5.186 4.660 0.023 0.000 0.347 5 W C -0.659 175.686 176.519 -0.289 0.000 1.288 5 W CA 0.463 57.731 57.345 -0.128 0.000 1.252 5 W CB -0.045 29.235 29.460 -0.300 0.000 1.156 5 W HN 0.937 nan 8.180 nan 0.000 0.580 6 G N 1.367 110.168 108.800 0.001 0.000 2.604 6 G HA2 0.388 4.337 3.960 -0.018 0.000 0.242 6 G HA3 0.388 4.337 3.960 -0.018 0.000 0.242 6 G C -1.826 172.937 174.900 -0.229 0.000 1.208 6 G CA -0.734 44.133 45.100 -0.388 0.000 0.912 6 G HN 0.470 nan 8.290 nan 0.000 0.502 7 Y N 0.797 121.004 120.300 -0.155 0.000 2.707 7 Y HA 0.472 5.003 4.550 -0.032 0.000 0.249 7 Y C 1.452 177.240 175.900 -0.186 0.000 1.166 7 Y CA -0.205 57.827 58.100 -0.113 0.000 1.184 7 Y CB 1.030 39.430 38.460 -0.101 0.000 1.240 7 Y HN 0.664 nan 8.280 nan 0.000 0.547 8 G N 0.109 108.848 108.800 -0.101 0.000 2.588 8 G HA2 0.150 4.099 3.960 -0.018 0.000 0.281 8 G HA3 0.150 4.099 3.960 -0.018 0.000 0.281 8 G C 0.772 175.597 174.900 -0.126 0.000 1.236 8 G CA -0.348 44.691 45.100 -0.101 0.000 0.969 8 G HN 0.105 nan 8.290 nan 0.000 0.504 9 K N -1.080 119.200 120.400 -0.200 0.000 2.211 9 K HA -0.048 4.261 4.320 -0.018 0.000 0.203 9 K C 1.719 178.124 176.600 -0.325 0.000 1.050 9 K CA 1.370 57.478 56.287 -0.298 0.000 0.945 9 K CB -0.085 32.150 32.500 -0.441 0.000 0.732 9 K HN 0.566 nan 8.250 nan 0.000 0.451 10 H N -1.118 117.885 119.070 -0.112 0.000 2.648 10 H HA 0.168 4.711 4.556 -0.021 0.000 0.265 10 H C 0.244 175.186 175.328 -0.643 0.000 0.961 10 H CA 0.808 56.653 56.048 -0.338 0.000 1.185 10 H CB 0.434 30.025 29.762 -0.285 0.000 1.449 10 H HN 0.368 nan 8.280 nan 0.000 0.523 11 N N -0.017 118.547 118.700 -0.226 0.000 2.232 11 N HA 0.072 4.801 4.740 -0.018 0.000 0.240 11 N C 0.817 176.392 175.510 0.107 0.000 1.307 11 N CA 0.052 53.029 53.050 -0.121 0.000 0.859 11 N CB -0.037 38.360 38.487 -0.151 0.000 1.260 11 N HN 0.043 nan 8.380 nan 0.000 0.501 12 G N 1.359 110.177 108.800 0.030 0.000 2.553 12 G HA2 0.291 4.240 3.960 -0.018 0.000 0.278 12 G HA3 0.291 4.240 3.960 -0.018 0.000 0.278 12 G C -1.459 172.976 174.900 -0.775 0.000 1.349 12 G CA -1.090 43.892 45.100 -0.196 0.000 1.037 12 G HN -0.073 nan 8.290 nan 0.000 0.508 13 P HA -0.138 nan 4.420 nan 0.000 0.218 13 P C 1.587 178.388 177.300 -0.831 0.000 1.152 13 P CA 1.164 63.213 63.100 -1.751 0.000 0.857 13 P CB 0.244 31.293 31.700 -1.086 0.000 0.787 14 E N -2.024 117.875 120.200 -0.502 0.000 2.418 14 E HA -0.133 4.206 4.350 -0.018 0.000 0.197 14 E C 1.537 178.006 176.600 -0.217 0.000 1.026 14 E CA 0.858 57.067 56.400 -0.319 0.000 0.862 14 E CB -0.404 29.088 29.700 -0.348 0.000 0.799 14 E HN 0.531 nan 8.360 nan 0.000 0.518 15 H N -2.097 116.922 119.070 -0.085 0.000 2.639 15 H HA 0.001 4.547 4.556 -0.017 0.000 0.267 15 H C 1.394 176.808 175.328 0.144 0.000 0.958 15 H CA 0.002 56.070 56.048 0.034 0.000 1.221 15 H CB 0.138 29.918 29.762 0.029 0.000 1.446 15 H HN 0.206 nan 8.280 nan 0.000 0.512 16 W N 1.999 123.385 121.300 0.143 0.000 2.325 16 W HA -0.187 4.463 4.660 -0.018 0.000 0.299 16 W C 2.480 179.087 176.519 0.147 0.000 1.215 16 W CA 1.541 58.978 57.345 0.152 0.000 1.244 16 W CB -1.372 28.117 29.460 0.047 0.000 1.140 16 W HN 0.582 nan 8.180 nan 0.000 0.523 17 H N -0.646 118.600 119.070 0.294 0.000 2.457 17 H HA -0.064 4.481 4.556 -0.018 0.000 0.297 17 H C 1.814 177.209 175.328 0.111 0.000 1.092 17 H CA 1.957 58.111 56.048 0.177 0.000 1.309 17 H CB -0.706 29.110 29.762 0.091 0.000 1.382 17 H HN 0.052 nan 8.280 nan 0.000 0.535 18 K N -0.058 120.010 120.400 -0.553 0.000 2.148 18 K HA -0.096 4.213 4.320 -0.018 0.000 0.204 18 K C 0.994 177.468 176.600 -0.209 0.000 1.050 18 K CA 1.465 57.527 56.287 -0.375 0.000 0.942 18 K CB 0.211 32.513 32.500 -0.329 0.000 0.724 18 K HN 0.512 nan 8.250 nan 0.000 0.446 19 D N -1.107 119.147 120.400 -0.243 0.000 2.423 19 D HA 0.059 4.688 4.640 -0.018 0.000 0.208 19 D C -0.414 175.375 176.300 -0.853 0.000 1.068 19 D CA 0.454 54.129 54.000 -0.540 0.000 0.860 19 D CB 0.630 41.019 40.800 -0.684 0.000 0.992 19 D HN 0.032 nan 8.370 nan 0.000 0.504 20 F N 1.353 121.292 119.950 -0.020 0.000 2.622 20 F HA 0.267 4.782 4.527 -0.021 0.000 0.338 20 F C -1.733 174.089 175.800 0.037 0.000 1.334 20 F CA -1.889 56.097 58.000 -0.023 0.000 1.179 20 F CB 1.569 40.511 39.000 -0.096 0.000 1.471 20 F HN -0.237 nan 8.300 nan 0.000 0.576 21 P HA -0.239 nan 4.420 nan 0.000 0.218 21 P C 1.833 179.217 177.300 0.140 0.000 1.146 21 P CA 1.395 64.576 63.100 0.136 0.000 0.820 21 P CB 0.671 32.417 31.700 0.077 0.000 0.778 22 I N -0.783 119.869 120.570 0.136 0.000 3.083 22 I HA -0.153 4.006 4.170 -0.018 0.000 0.273 22 I C 2.024 178.212 176.117 0.119 0.000 1.297 22 I CA 0.549 61.914 61.300 0.108 0.000 1.452 22 I CB -0.232 37.822 38.000 0.091 0.000 1.078 22 I HN -0.127 nan 8.210 nan 0.000 0.484 23 A N 0.486 123.406 122.820 0.167 0.000 2.076 23 A HA -0.201 4.108 4.320 -0.018 0.000 0.220 23 A C 1.936 179.590 177.584 0.117 0.000 1.160 23 A CA 1.390 53.533 52.037 0.177 0.000 0.653 23 A CB -0.307 18.861 19.000 0.281 0.000 0.801 23 A HN 0.472 nan 8.150 nan 0.000 0.455 24 K N -0.120 120.337 120.400 0.094 0.000 2.576 24 K HA 0.247 4.556 4.320 -0.018 0.000 0.209 24 K C 0.905 177.531 176.600 0.043 0.000 1.049 24 K CA 0.065 56.377 56.287 0.042 0.000 1.140 24 K CB 0.592 33.098 32.500 0.010 0.000 0.871 24 K HN 0.385 nan 8.250 nan 0.000 0.479 25 G N 0.883 109.719 108.800 0.060 0.000 2.631 25 G HA2 -0.049 3.900 3.960 -0.018 0.000 0.271 25 G HA3 -0.049 3.900 3.960 -0.018 0.000 0.271 25 G C 0.557 175.488 174.900 0.052 0.000 1.302 25 G CA -0.309 44.825 45.100 0.056 0.000 1.002 25 G HN 0.105 nan 8.290 nan 0.000 0.519 26 E N -0.566 119.667 120.200 0.054 0.000 2.442 26 E HA -0.011 4.328 4.350 -0.018 0.000 0.195 26 E C 1.270 177.915 176.600 0.076 0.000 1.030 26 E CA 0.346 56.779 56.400 0.055 0.000 0.869 26 E CB 0.272 30.001 29.700 0.048 0.000 0.857 26 E HN 0.644 nan 8.360 nan 0.000 0.505 27 R N 0.487 121.044 120.500 0.096 0.000 2.701 27 R HA 0.279 4.608 4.340 -0.018 0.000 0.281 27 R C -0.157 176.244 176.300 0.167 0.000 1.367 27 R CA -0.423 55.762 56.100 0.141 0.000 1.510 27 R CB 0.365 30.752 30.300 0.145 0.000 1.306 27 R HN -0.237 nan 8.270 nan 0.000 0.682 28 Q N 0.885 120.768 119.800 0.138 0.000 2.260 28 Q HA 0.420 4.749 4.340 -0.018 0.000 0.242 28 Q C -0.429 175.661 176.000 0.150 0.000 0.932 28 Q CA -0.177 55.707 55.803 0.136 0.000 0.891 28 Q CB 2.132 30.925 28.738 0.092 0.000 1.222 28 Q HN 0.366 nan 8.270 nan 0.000 0.453 29 S N 1.919 117.701 115.700 0.136 0.000 2.599 29 S HA 0.657 5.116 4.470 -0.018 0.000 0.294 29 S C -2.347 172.217 174.600 -0.059 0.000 1.094 29 S CA -1.119 57.096 58.200 0.024 0.000 0.931 29 S CB 2.110 65.314 63.200 0.007 0.000 1.093 29 S HN 0.449 nan 8.310 nan 0.000 0.488 30 P HA 0.506 nan 4.420 nan 0.000 0.293 30 P C -0.981 176.124 177.300 -0.325 0.000 1.304 30 P CA -0.407 62.318 63.100 -0.625 0.000 0.767 30 P CB 0.541 31.687 31.700 -0.924 0.000 1.247 31 V N -4.614 115.101 119.914 -0.331 0.000 3.159 31 V HA 0.540 4.649 4.120 -0.018 0.000 0.308 31 V C -0.899 175.114 176.094 -0.135 0.000 1.190 31 V CA -1.098 61.072 62.300 -0.217 0.000 1.037 31 V CB 1.436 33.042 31.823 -0.361 0.000 1.060 31 V HN 0.442 nan 8.190 nan 0.000 0.437 32 D N 0.935 121.258 120.400 -0.128 0.000 2.304 32 D HA 0.441 5.070 4.640 -0.018 0.000 0.250 32 D C -0.381 175.820 176.300 -0.165 0.000 1.107 32 D CA -0.109 53.829 54.000 -0.103 0.000 0.885 32 D CB 0.980 41.725 40.800 -0.091 0.000 1.192 32 D HN 0.656 nan 8.370 nan 0.000 0.436 33 I N 3.331 123.783 120.570 -0.197 0.000 2.307 33 I HA 0.115 4.274 4.170 -0.018 0.000 0.287 33 I C -0.044 175.868 176.117 -0.343 0.000 1.054 33 I CA -0.634 60.452 61.300 -0.357 0.000 1.218 33 I CB 0.976 38.611 38.000 -0.607 0.000 1.398 33 I HN 0.361 nan 8.210 nan 0.000 0.475 34 D N 5.398 125.655 120.400 -0.238 0.000 2.374 34 D HA 0.001 4.630 4.640 -0.018 0.000 0.240 34 D C 1.529 177.736 176.300 -0.156 0.000 1.229 34 D CA -0.143 53.775 54.000 -0.137 0.000 0.895 34 D CB 1.123 41.885 40.800 -0.062 0.000 1.046 34 D HN 0.672 nan 8.370 nan 0.000 0.498 35 T N 1.489 115.929 114.554 -0.191 0.000 2.803 35 T HA -0.243 4.096 4.350 -0.018 0.000 0.269 35 T C 1.389 176.004 174.700 -0.141 0.000 1.052 35 T CA 1.363 63.376 62.100 -0.145 0.000 1.136 35 T CB -0.457 68.348 68.868 -0.104 0.000 0.864 35 T HN 0.510 nan 8.240 nan 0.000 0.467 36 H N 0.353 119.445 119.070 0.038 0.000 2.502 36 H HA 0.192 4.737 4.556 -0.018 0.000 0.283 36 H C 2.328 177.670 175.328 0.024 0.000 1.015 36 H CA 1.453 57.524 56.048 0.040 0.000 1.298 36 H CB -0.019 29.758 29.762 0.024 0.000 1.411 36 H HN 0.373 nan 8.280 nan 0.000 0.556 37 T N -0.140 114.469 114.554 0.092 0.000 3.051 37 T HA 0.235 4.574 4.350 -0.018 0.000 0.255 37 T C 1.129 175.847 174.700 0.031 0.000 1.085 37 T CA 0.411 62.540 62.100 0.049 0.000 1.109 37 T CB -0.069 68.810 68.868 0.019 0.000 0.921 37 T HN 0.369 nan 8.240 nan 0.000 0.488 38 A N 1.956 124.790 122.820 0.023 0.000 2.462 38 A HA 0.425 4.734 4.320 -0.018 0.000 0.243 38 A C 0.260 177.875 177.584 0.053 0.000 1.076 38 A CA 0.010 52.079 52.037 0.053 0.000 0.773 38 A CB 0.160 19.231 19.000 0.118 0.000 1.010 38 A HN 0.307 nan 8.150 nan 0.000 0.493 39 K N 1.841 122.264 120.400 0.038 0.000 2.270 39 K HA 0.359 4.668 4.320 -0.018 0.000 0.255 39 K C -1.050 175.535 176.600 -0.025 0.000 0.936 39 K CA -0.637 55.660 56.287 0.017 0.000 0.809 39 K CB 1.077 33.587 32.500 0.017 0.000 1.131 39 K HN 0.717 nan 8.250 nan 0.000 0.427 40 Y N 2.878 123.094 120.300 -0.140 0.000 2.620 40 Y HA -0.008 4.531 4.550 -0.018 0.000 0.330 40 Y C -0.397 175.439 175.900 -0.107 0.000 1.186 40 Y CA 0.410 58.395 58.100 -0.191 0.000 1.467 40 Y CB 0.670 39.020 38.460 -0.183 0.000 1.262 40 Y HN 0.539 nan 8.280 nan 0.000 0.550 41 D N 8.819 128.662 120.400 -0.928 0.000 2.453 41 D HA 0.244 4.873 4.640 -0.018 0.000 0.238 41 D C -1.981 173.762 176.300 -0.927 0.000 1.088 41 D CA -2.572 51.013 54.000 -0.691 0.000 0.854 41 D CB 1.649 42.257 40.800 -0.320 0.000 1.076 41 D HN 0.395 nan 8.370 nan 0.000 0.533 42 P HA -0.107 nan 4.420 nan 0.000 0.226 42 P C 0.978 178.182 177.300 -0.160 0.000 1.153 42 P CA 0.535 63.433 63.100 -0.337 0.000 0.777 42 P CB 0.239 31.918 31.700 -0.035 0.000 0.794 43 S N -0.880 114.726 115.700 -0.156 0.000 2.522 43 S HA 0.015 4.474 4.470 -0.018 0.000 0.227 43 S C 1.022 175.585 174.600 -0.062 0.000 0.986 43 S CA -0.134 58.019 58.200 -0.078 0.000 0.929 43 S CB -1.174 61.991 63.200 -0.059 0.000 0.769 43 S HN 0.060 nan 8.310 nan 0.000 0.529 44 L N 2.320 123.486 121.223 -0.095 0.000 2.410 44 L HA 0.252 4.581 4.340 -0.018 0.000 0.273 44 L C 0.516 177.389 176.870 0.005 0.000 1.152 44 L CA -0.111 54.713 54.840 -0.027 0.000 0.855 44 L CB 0.487 42.531 42.059 -0.026 0.000 1.129 44 L HN 0.161 nan 8.230 nan 0.000 0.463 45 K N 3.871 124.286 120.400 0.026 0.000 2.090 45 K HA 0.383 4.692 4.320 -0.018 0.000 0.250 45 K C -2.295 174.334 176.600 0.048 0.000 1.004 45 K CA -1.749 54.552 56.287 0.024 0.000 0.919 45 K CB 0.351 32.854 32.500 0.006 0.000 1.045 45 K HN 0.269 nan 8.250 nan 0.000 0.471 46 P HA -0.051 nan 4.420 nan 0.000 0.265 46 P C -0.877 176.439 177.300 0.025 0.000 1.193 46 P CA -0.204 62.921 63.100 0.042 0.000 0.765 46 P CB 0.361 32.070 31.700 0.016 0.000 0.823 47 L N 3.240 124.494 121.223 0.052 0.000 2.380 47 L HA 0.376 4.705 4.340 -0.018 0.000 0.273 47 L C 0.140 176.959 176.870 -0.086 0.000 1.138 47 L CA 0.530 55.346 54.840 -0.041 0.000 0.832 47 L CB 0.616 42.646 42.059 -0.048 0.000 1.124 47 L HN 0.235 nan 8.230 nan 0.000 0.454 48 S N 4.271 119.889 115.700 -0.137 0.000 2.640 48 S HA 0.617 5.076 4.470 -0.018 0.000 0.320 48 S C -1.113 173.357 174.600 -0.217 0.000 1.097 48 S CA -0.659 57.455 58.200 -0.143 0.000 1.092 48 S CB 0.743 63.879 63.200 -0.106 0.000 0.988 48 S HN 0.412 nan 8.310 nan 0.000 0.470 49 V N 5.203 124.957 119.914 -0.268 0.000 2.311 49 V HA 0.437 4.546 4.120 -0.018 0.000 0.275 49 V C -0.127 175.727 176.094 -0.400 0.000 1.022 49 V CA -0.544 61.482 62.300 -0.457 0.000 0.830 49 V CB 1.198 32.680 31.823 -0.569 0.000 1.012 49 V HN 0.874 nan 8.190 nan 0.000 0.452 50 S N 4.840 120.369 115.700 -0.285 0.000 2.475 50 S HA 0.446 4.905 4.470 -0.018 0.000 0.249 50 S C 0.150 174.809 174.600 0.098 0.000 1.298 50 S CA -0.423 57.718 58.200 -0.098 0.000 1.125 50 S CB 0.024 63.200 63.200 -0.040 0.000 1.054 50 S HN 0.742 nan 8.310 nan 0.000 0.484 51 Y N 1.213 121.496 120.300 -0.028 0.000 2.555 51 Y HA 0.022 4.563 4.550 -0.016 0.000 0.259 51 Y C 1.932 177.829 175.900 -0.005 0.000 1.179 51 Y CA -0.694 57.392 58.100 -0.023 0.000 1.230 51 Y CB 0.325 38.766 38.460 -0.032 0.000 1.146 51 Y HN 0.584 nan 8.280 nan 0.000 0.526 52 D N 0.140 120.621 120.400 0.134 0.000 2.133 52 D HA -0.214 4.415 4.640 -0.018 0.000 0.195 52 D C 1.005 177.349 176.300 0.074 0.000 0.997 52 D CA 1.300 55.346 54.000 0.078 0.000 0.840 52 D CB -0.098 40.727 40.800 0.042 0.000 0.947 52 D HN 0.301 nan 8.370 nan 0.000 0.452 53 Q N 0.449 120.297 119.800 0.080 0.000 2.204 53 Q HA 0.390 4.719 4.340 -0.018 0.000 0.209 53 Q C 0.148 176.205 176.000 0.095 0.000 0.861 53 Q CA -0.219 55.627 55.803 0.072 0.000 0.971 53 Q CB 0.610 29.383 28.738 0.057 0.000 1.095 53 Q HN 0.357 nan 8.270 nan 0.000 0.486 54 A N 1.101 123.990 122.820 0.114 0.000 2.540 54 A HA 0.220 4.529 4.320 -0.018 0.000 0.239 54 A C 0.085 177.817 177.584 0.246 0.000 1.061 54 A CA 0.529 52.662 52.037 0.161 0.000 0.758 54 A CB 0.207 19.267 19.000 0.101 0.000 0.991 54 A HN 0.096 nan 8.150 nan 0.000 0.502 55 T N 2.739 117.489 114.554 0.327 0.000 2.977 55 T HA 0.426 4.765 4.350 -0.018 0.000 0.346 55 T C 0.291 175.084 174.700 0.154 0.000 1.140 55 T CA -0.018 62.206 62.100 0.207 0.000 1.040 55 T CB 0.351 69.296 68.868 0.130 0.000 1.046 55 T HN 0.943 nan 8.240 nan 0.000 0.494 56 S N 3.147 118.808 115.700 -0.066 0.000 2.592 56 S HA 0.541 5.000 4.470 -0.018 0.000 0.271 56 S C 0.810 175.267 174.600 -0.239 0.000 1.326 56 S CA -0.751 57.122 58.200 -0.546 0.000 1.024 56 S CB 0.884 63.788 63.200 -0.493 0.000 0.921 56 S HN 0.578 nan 8.310 nan 0.000 0.527 57 L N 0.142 121.223 121.223 -0.236 0.000 2.678 57 L HA 0.502 4.831 4.340 -0.018 0.000 0.211 57 L C 1.085 177.927 176.870 -0.047 0.000 1.043 57 L CA -0.124 54.657 54.840 -0.098 0.000 0.881 57 L CB 0.195 42.214 42.059 -0.067 0.000 1.361 57 L HN 0.726 nan 8.230 nan 0.000 0.484 58 R N 0.087 120.549 120.500 -0.064 0.000 2.710 58 R HA 0.549 4.878 4.340 -0.018 0.000 0.270 58 R C -2.093 174.147 176.300 -0.100 0.000 1.021 58 R CA -0.585 55.497 56.100 -0.029 0.000 0.889 58 R CB 2.858 33.127 30.300 -0.052 0.000 1.243 58 R HN 0.005 nan 8.270 nan 0.000 0.464 59 I N 3.509 123.987 120.570 -0.153 0.000 2.465 59 I HA 0.466 4.625 4.170 -0.018 0.000 0.291 59 I C -1.721 174.282 176.117 -0.190 0.000 1.014 59 I CA -1.089 60.033 61.300 -0.298 0.000 1.093 59 I CB 1.729 39.331 38.000 -0.663 0.000 1.267 59 I HN 0.589 nan 8.210 nan 0.000 0.431 60 L N 8.039 129.187 121.223 -0.126 0.000 2.408 60 L HA 0.532 4.861 4.340 -0.018 0.000 0.268 60 L C -1.220 175.635 176.870 -0.025 0.000 0.986 60 L CA -0.311 54.479 54.840 -0.082 0.000 0.820 60 L CB 1.773 43.784 42.059 -0.080 0.000 1.303 60 L HN 0.594 nan 8.230 nan 0.000 0.411 61 N N 2.742 121.423 118.700 -0.032 0.000 2.420 61 N HA 0.153 4.882 4.740 -0.018 0.000 0.249 61 N C -0.303 175.176 175.510 -0.051 0.000 1.033 61 N CA -0.226 52.830 53.050 0.009 0.000 0.944 61 N CB 0.702 39.190 38.487 0.002 0.000 1.113 61 N HN 0.793 nan 8.380 nan 0.000 0.502 62 N N 2.956 121.587 118.700 -0.115 0.000 2.268 62 N HA 0.153 4.882 4.740 -0.018 0.000 0.204 62 N C 1.014 176.260 175.510 -0.439 0.000 1.124 62 N CA 0.236 53.115 53.050 -0.284 0.000 0.838 62 N CB 0.041 38.296 38.487 -0.385 0.000 0.994 62 N HN 0.636 nan 8.380 nan 0.000 0.489 63 G N -0.458 108.268 108.800 -0.123 0.000 2.176 63 G HA2 -0.338 3.611 3.960 -0.018 0.000 0.253 63 G HA3 -0.338 3.611 3.960 -0.018 0.000 0.253 63 G C 0.532 175.705 174.900 0.455 0.000 0.979 63 G CA 0.732 45.908 45.100 0.127 0.000 0.641 63 G HN 0.676 nan 8.290 nan 0.000 0.530 64 H N -1.001 118.193 119.070 0.206 0.000 2.573 64 H HA 0.677 5.242 4.556 0.014 0.000 0.236 64 H C 1.269 176.746 175.328 0.249 0.000 0.907 64 H CA 0.348 56.577 56.048 0.302 0.000 1.058 64 H CB 0.632 30.514 29.762 0.198 0.000 1.417 64 H HN 0.927 nan 8.280 nan 0.000 0.425 65 A N 1.005 123.936 122.820 0.185 0.000 2.791 65 A HA 0.530 4.839 4.320 -0.018 0.000 0.309 65 A C -1.921 175.750 177.584 0.144 0.000 1.200 65 A CA -0.706 51.389 52.037 0.097 0.000 0.635 65 A CB 0.594 19.569 19.000 -0.042 0.000 1.393 65 A HN 0.220 nan 8.150 nan 0.000 0.557 66 F N -0.098 119.942 119.950 0.150 0.000 2.540 66 F HA 0.746 5.248 4.527 -0.040 0.000 0.317 66 F C -0.714 175.090 175.800 0.008 0.000 1.104 66 F CA -1.033 56.967 58.000 -0.001 0.000 0.913 66 F CB 1.119 40.057 39.000 -0.103 0.000 1.170 66 F HN 0.468 nan 8.300 nan 0.000 0.450 67 N N 2.029 120.780 118.700 0.086 0.000 2.400 67 N HA 0.561 5.290 4.740 -0.018 0.000 0.288 67 N C -1.595 173.829 175.510 -0.142 0.000 1.024 67 N CA -0.997 52.038 53.050 -0.025 0.000 0.894 67 N CB 2.552 41.008 38.487 -0.051 0.000 1.173 67 N HN 0.452 nan 8.380 nan 0.000 0.487 68 V N 2.502 122.182 119.914 -0.391 0.000 2.333 68 V HA 0.153 4.262 4.120 -0.018 0.000 0.274 68 V C -0.056 175.790 176.094 -0.414 0.000 1.028 68 V CA -0.431 61.512 62.300 -0.595 0.000 0.851 68 V CB 0.640 31.712 31.823 -1.250 0.000 1.000 68 V HN 0.665 nan 8.190 nan 0.000 0.456 69 E N 4.314 124.336 120.200 -0.296 0.000 2.277 69 E HA 0.600 4.939 4.350 -0.018 0.000 0.274 69 E C -1.258 175.162 176.600 -0.300 0.000 1.022 69 E CA -0.313 55.999 56.400 -0.148 0.000 0.853 69 E CB 1.512 31.155 29.700 -0.096 0.000 1.086 69 E HN 0.486 nan 8.360 nan 0.000 0.397 70 F N 0.524 120.473 119.950 -0.002 0.000 2.579 70 F HA 0.179 4.695 4.527 -0.018 0.000 0.324 70 F C 0.246 176.075 175.800 0.050 0.000 1.058 70 F CA -1.100 56.920 58.000 0.033 0.000 0.944 70 F CB 1.294 40.311 39.000 0.028 0.000 1.245 70 F HN 0.295 nan 8.300 nan 0.000 0.477 71 D N 1.784 122.319 120.400 0.225 0.000 2.344 71 D HA 0.073 4.702 4.640 -0.018 0.000 0.253 71 D C -0.187 176.235 176.300 0.203 0.000 1.255 71 D CA -0.100 53.999 54.000 0.165 0.000 0.894 71 D CB 0.401 41.271 40.800 0.116 0.000 1.067 71 D HN 0.540 nan 8.370 nan 0.000 0.492 72 D N 1.143 121.681 120.400 0.230 0.000 2.615 72 D HA -0.038 4.591 4.640 -0.018 0.000 0.236 72 D C 0.841 177.318 176.300 0.295 0.000 1.233 72 D CA -0.274 53.894 54.000 0.281 0.000 0.829 72 D CB -0.233 40.850 40.800 0.471 0.000 1.024 72 D HN 0.180 nan 8.370 nan 0.000 0.490 73 S N -1.151 114.667 115.700 0.197 0.000 2.528 73 S HA 0.053 4.512 4.470 -0.018 0.000 0.219 73 S C 0.701 175.381 174.600 0.134 0.000 0.985 73 S CA -0.050 58.251 58.200 0.168 0.000 0.914 73 S CB -0.010 63.258 63.200 0.115 0.000 0.776 73 S HN 0.266 nan 8.310 nan 0.000 0.526 74 Q N 0.354 120.220 119.800 0.111 0.000 2.421 74 Q HA 0.368 4.697 4.340 -0.018 0.000 0.280 74 Q C -1.864 174.161 176.000 0.043 0.000 1.085 74 Q CA -0.852 54.992 55.803 0.070 0.000 0.807 74 Q CB 1.417 30.190 28.738 0.058 0.000 1.405 74 Q HN 0.050 nan 8.270 nan 0.000 0.419 75 D N 2.069 122.475 120.400 0.010 0.000 2.367 75 D HA 0.044 4.673 4.640 -0.018 0.000 0.255 75 D C 0.020 176.324 176.300 0.006 0.000 1.300 75 D CA 0.462 54.449 54.000 -0.022 0.000 0.959 75 D CB 0.661 41.436 40.800 -0.042 0.000 1.064 75 D HN 0.288 nan 8.370 nan 0.000 0.509 76 K N 1.001 121.414 120.400 0.021 0.000 2.446 76 K HA 0.232 4.540 4.320 -0.018 0.000 0.238 76 K C 0.318 176.954 176.600 0.060 0.000 1.193 76 K CA -0.074 56.240 56.287 0.045 0.000 0.782 76 K CB -0.465 32.076 32.500 0.068 0.000 1.506 76 K HN 0.191 nan 8.250 nan 0.000 0.417 77 A N 3.351 126.203 122.820 0.054 0.000 2.376 77 A HA 0.436 4.745 4.320 -0.018 0.000 0.298 77 A C 0.174 177.846 177.584 0.147 0.000 1.271 77 A CA -0.356 51.741 52.037 0.100 0.000 0.926 77 A CB -0.542 18.349 19.000 -0.182 0.000 1.141 77 A HN 0.162 nan 8.150 nan 0.000 0.539 78 V N 1.043 121.074 119.914 0.194 0.000 2.962 78 V HA 0.872 4.981 4.120 -0.018 0.000 0.313 78 V C -0.867 175.259 176.094 0.054 0.000 1.099 78 V CA -1.113 61.255 62.300 0.114 0.000 0.971 78 V CB 1.719 33.543 31.823 0.002 0.000 1.028 78 V HN 0.805 nan 8.190 nan 0.000 0.430 79 L N 3.455 124.647 121.223 -0.052 0.000 2.362 79 L HA 0.886 5.215 4.340 -0.018 0.000 0.275 79 L C -0.360 176.404 176.870 -0.176 0.000 0.998 79 L CA -0.021 54.668 54.840 -0.252 0.000 0.820 79 L CB 1.458 43.131 42.059 -0.643 0.000 1.270 79 L HN 1.111 nan 8.230 nan 0.000 0.415 80 K N 3.189 123.484 120.400 -0.175 0.000 2.466 80 K HA 0.960 5.269 4.320 -0.018 0.000 0.277 80 K C -0.135 176.383 176.600 -0.138 0.000 1.039 80 K CA -0.568 55.651 56.287 -0.114 0.000 0.904 80 K CB 1.064 33.530 32.500 -0.058 0.000 1.506 80 K HN 1.021 nan 8.250 nan 0.000 0.441 81 G N -0.600 108.144 108.800 -0.094 0.000 2.642 81 G HA2 0.180 4.129 3.960 -0.018 0.000 0.231 81 G HA3 0.180 4.129 3.960 -0.018 0.000 0.231 81 G C 0.583 175.422 174.900 -0.100 0.000 1.338 81 G CA 0.317 45.371 45.100 -0.077 0.000 0.883 81 G HN 1.835 nan 8.290 nan 0.000 0.570 82 G N -0.832 107.945 108.800 -0.037 0.000 2.583 82 G HA2 -0.060 3.889 3.960 -0.018 0.000 0.292 82 G HA3 -0.060 3.889 3.960 -0.018 0.000 0.292 82 G C -0.329 174.573 174.900 0.002 0.000 1.203 82 G CA 1.696 46.806 45.100 0.016 0.000 0.987 82 G HN 1.594 nan 8.290 nan 0.000 0.554 83 P HA 0.242 nan 4.420 nan 0.000 0.255 83 P C 0.802 178.059 177.300 -0.072 0.000 1.248 83 P CA 0.229 63.312 63.100 -0.030 0.000 0.807 83 P CB 0.059 31.751 31.700 -0.012 0.000 1.150 84 L N 0.930 122.073 121.223 -0.133 0.000 2.397 84 L HA 0.288 4.617 4.340 -0.018 0.000 0.271 84 L C 0.649 177.524 176.870 0.008 0.000 1.148 84 L CA -0.136 54.635 54.840 -0.115 0.000 0.825 84 L CB 0.155 42.050 42.059 -0.273 0.000 1.117 84 L HN -0.145 nan 8.230 nan 0.000 0.456 85 D N 2.356 122.815 120.400 0.098 0.000 2.392 85 D HA 0.532 5.161 4.640 -0.018 0.000 0.228 85 D C 0.280 176.638 176.300 0.096 0.000 1.074 85 D CA 0.665 54.708 54.000 0.072 0.000 0.838 85 D CB 1.296 42.129 40.800 0.055 0.000 1.067 85 D HN 0.727 nan 8.370 nan 0.000 0.511 86 G N 2.926 111.749 108.800 0.039 0.000 2.512 86 G HA2 -0.128 3.821 3.960 -0.018 0.000 0.210 86 G HA3 -0.128 3.821 3.960 -0.018 0.000 0.210 86 G C -0.625 174.289 174.900 0.023 0.000 1.295 86 G CA -0.363 44.728 45.100 -0.015 0.000 0.934 86 G HN 0.555 nan 8.290 nan 0.000 0.554 87 T N 0.686 115.191 114.554 -0.082 0.000 2.797 87 T HA 0.633 4.972 4.350 -0.018 0.000 0.279 87 T C -1.026 173.566 174.700 -0.181 0.000 0.991 87 T CA -0.019 62.041 62.100 -0.066 0.000 0.979 87 T CB 1.280 70.076 68.868 -0.120 0.000 0.943 87 T HN 0.493 nan 8.240 nan 0.000 0.444 88 Y N 1.576 121.757 120.300 -0.199 0.000 2.341 88 Y HA 0.503 5.041 4.550 -0.020 0.000 0.338 88 Y C 0.609 176.383 175.900 -0.211 0.000 0.965 88 Y CA -1.102 56.872 58.100 -0.209 0.000 1.108 88 Y CB 1.525 39.890 38.460 -0.158 0.000 1.180 88 Y HN 0.378 nan 8.280 nan 0.000 0.458 89 R N 3.342 123.630 120.500 -0.353 0.000 2.312 89 R HA 0.402 4.731 4.340 -0.018 0.000 0.311 89 R C -1.106 175.095 176.300 -0.166 0.000 1.004 89 R CA -0.979 54.903 56.100 -0.365 0.000 0.902 89 R CB 0.770 30.589 30.300 -0.801 0.000 1.073 89 R HN 0.702 nan 8.270 nan 0.000 0.457 90 L N 5.714 126.917 121.223 -0.033 0.000 2.462 90 L HA 0.113 4.442 4.340 -0.018 0.000 0.272 90 L C 0.400 177.223 176.870 -0.079 0.000 1.166 90 L CA 0.839 55.521 54.840 -0.263 0.000 0.880 90 L CB 0.748 42.503 42.059 -0.507 0.000 1.142 90 L HN 0.877 nan 8.230 nan 0.000 0.473 91 I N 2.411 123.004 120.570 0.038 0.000 3.883 91 I HA 0.197 4.356 4.170 -0.018 0.000 0.305 91 I C -0.381 175.871 176.117 0.224 0.000 1.247 91 I CA 0.067 61.506 61.300 0.232 0.000 1.350 91 I CB 0.265 38.483 38.000 0.363 0.000 1.194 91 I HN 0.906 nan 8.210 nan 0.000 0.441 92 Q N 0.462 120.360 119.800 0.162 0.000 2.776 92 Q HA 0.361 4.690 4.340 -0.018 0.000 0.289 92 Q C -1.360 174.778 176.000 0.231 0.000 0.912 92 Q CA -0.826 55.117 55.803 0.234 0.000 0.789 92 Q CB 1.174 29.977 28.738 0.109 0.000 1.498 92 Q HN 0.145 nan 8.270 nan 0.000 0.408 93 F N -1.092 118.986 119.950 0.214 0.000 2.613 93 F HA 0.943 5.463 4.527 -0.012 0.000 0.314 93 F C -0.927 174.894 175.800 0.036 0.000 1.075 93 F CA -0.561 57.467 58.000 0.046 0.000 0.945 93 F CB 1.943 40.930 39.000 -0.020 0.000 1.310 93 F HN 0.911 nan 8.300 nan 0.000 0.467 94 H N -0.641 118.535 119.070 0.176 0.000 2.918 94 H HA 0.628 5.176 4.556 -0.013 0.000 0.303 94 H C -2.290 172.889 175.328 -0.249 0.000 1.380 94 H CA -1.128 54.876 56.048 -0.074 0.000 1.134 94 H CB 1.621 31.328 29.762 -0.092 0.000 1.842 94 H HN 0.654 nan 8.280 nan 0.000 0.533 95 F N -0.312 119.571 119.950 -0.111 0.000 2.631 95 F HA 0.517 5.028 4.527 -0.026 0.000 0.328 95 F C 0.128 175.959 175.800 0.052 0.000 1.067 95 F CA -0.656 57.384 58.000 0.067 0.000 0.969 95 F CB 1.790 40.979 39.000 0.314 0.000 1.332 95 F HN 0.418 nan 8.300 nan 0.000 0.490 96 H N -0.034 119.377 119.070 0.569 0.000 2.667 96 H HA 0.352 4.900 4.556 -0.013 0.000 0.353 96 H C -1.548 174.099 175.328 0.531 0.000 1.072 96 H CA -0.886 55.366 56.048 0.340 0.000 1.214 96 H CB 2.092 32.015 29.762 0.268 0.000 1.600 96 H HN 0.806 nan 8.280 nan 0.000 0.527 97 W N 1.693 123.228 121.300 0.392 0.000 3.042 97 W HA 0.690 5.329 4.660 -0.036 0.000 0.342 97 W C -0.733 175.980 176.519 0.324 0.000 1.240 97 W CA -1.320 56.212 57.345 0.312 0.000 1.166 97 W CB 0.486 30.145 29.460 0.332 0.000 1.469 97 W HN 0.678 nan 8.180 nan 0.000 0.579 98 G N -0.211 108.852 108.800 0.438 0.000 2.705 98 G HA2 0.423 4.372 3.960 -0.018 0.000 0.299 98 G HA3 0.423 4.372 3.960 -0.018 0.000 0.299 98 G C 0.237 175.360 174.900 0.372 0.000 1.315 98 G CA -0.406 44.914 45.100 0.368 0.000 1.045 98 G HN 0.923 nan 8.290 nan 0.000 0.517 99 S N -1.550 114.325 115.700 0.292 0.000 2.501 99 S HA 0.303 4.762 4.470 -0.018 0.000 0.220 99 S C 0.636 175.340 174.600 0.175 0.000 0.997 99 S CA 0.033 58.371 58.200 0.230 0.000 0.919 99 S CB -0.273 63.042 63.200 0.192 0.000 0.778 99 S HN 0.307 nan 8.310 nan 0.000 0.523 100 L N 0.661 121.979 121.223 0.159 0.000 2.376 100 L HA 0.501 4.830 4.340 -0.018 0.000 0.258 100 L C -0.119 176.801 176.870 0.083 0.000 1.013 100 L CA -0.934 53.968 54.840 0.103 0.000 0.822 100 L CB 1.548 43.657 42.059 0.084 0.000 1.388 100 L HN -0.193 nan 8.230 nan 0.000 0.413 101 D N 1.201 121.631 120.400 0.050 0.000 2.263 101 D HA -0.087 4.542 4.640 -0.018 0.000 0.208 101 D C 1.770 178.071 176.300 0.003 0.000 0.971 101 D CA 1.297 55.314 54.000 0.030 0.000 0.867 101 D CB 0.067 40.874 40.800 0.012 0.000 0.929 101 D HN 0.817 nan 8.370 nan 0.000 0.492 102 G N -0.144 108.652 108.800 -0.006 0.000 2.848 102 G HA2 -0.043 3.906 3.960 -0.018 0.000 0.208 102 G HA3 -0.043 3.906 3.960 -0.018 0.000 0.208 102 G C 0.450 175.299 174.900 -0.086 0.000 1.152 102 G CA 0.114 45.187 45.100 -0.045 0.000 0.789 102 G HN 0.387 nan 8.290 nan 0.000 0.531 103 Q N -3.684 116.066 119.800 -0.084 0.000 2.575 103 Q HA 0.597 4.926 4.340 -0.018 0.000 0.290 103 Q C 0.072 175.911 176.000 -0.268 0.000 0.963 103 Q CA -0.539 55.115 55.803 -0.249 0.000 0.783 103 Q CB 1.423 30.059 28.738 -0.170 0.000 1.467 103 Q HN 0.360 nan 8.270 nan 0.000 0.402 104 G N 0.486 108.860 108.800 -0.710 0.000 3.382 104 G HA2 -0.153 3.796 3.960 -0.018 0.000 0.214 104 G HA3 -0.153 3.796 3.960 -0.018 0.000 0.214 104 G C 0.074 174.790 174.900 -0.307 0.000 1.025 104 G CA 0.088 44.927 45.100 -0.435 0.000 0.869 104 G HN 1.128 nan 8.290 nan 0.000 0.458 105 S N 0.484 116.068 115.700 -0.194 0.000 2.603 105 S HA 0.602 5.061 4.470 -0.018 0.000 0.268 105 S C 0.825 175.433 174.600 0.014 0.000 1.317 105 S CA 0.630 58.891 58.200 0.102 0.000 1.012 105 S CB 2.076 65.496 63.200 0.367 0.000 0.926 105 S HN 0.381 nan 8.310 nan 0.000 0.539 106 E N 0.613 120.920 120.200 0.177 0.000 2.094 106 E HA 0.048 4.387 4.350 -0.018 0.000 0.193 106 E C -0.101 176.511 176.600 0.021 0.000 0.950 106 E CA 0.406 56.871 56.400 0.108 0.000 0.842 106 E CB -0.195 29.507 29.700 0.003 0.000 0.816 106 E HN 0.772 nan 8.360 nan 0.000 0.465 107 H N 0.739 119.930 119.070 0.202 0.000 2.690 107 H HA 0.136 4.681 4.556 -0.019 0.000 0.365 107 H C 0.072 175.568 175.328 0.280 0.000 1.142 107 H CA 0.494 56.666 56.048 0.206 0.000 1.417 107 H CB 0.921 30.842 29.762 0.264 0.000 1.446 107 H HN 0.037 nan 8.280 nan 0.000 0.599 108 T N -1.096 113.587 114.554 0.215 0.000 2.916 108 T HA 0.609 4.948 4.350 -0.018 0.000 0.292 108 T C -0.873 173.810 174.700 -0.029 0.000 1.055 108 T CA -1.027 61.096 62.100 0.040 0.000 1.009 108 T CB 1.246 70.089 68.868 -0.041 0.000 1.118 108 T HN 0.271 nan 8.240 nan 0.000 0.497 109 V N 2.320 122.158 119.914 -0.126 0.000 2.350 109 V HA 0.363 4.472 4.120 -0.018 0.000 0.285 109 V C -0.492 175.519 176.094 -0.139 0.000 1.014 109 V CA -0.614 61.586 62.300 -0.167 0.000 0.831 109 V CB 0.715 32.476 31.823 -0.103 0.000 1.000 109 V HN 1.111 nan 8.190 nan 0.000 0.433 110 D N 4.821 125.142 120.400 -0.132 0.000 2.708 110 D HA -0.174 4.455 4.640 -0.018 0.000 0.236 110 D C 1.047 177.302 176.300 -0.075 0.000 1.146 110 D CA 0.911 54.868 54.000 -0.072 0.000 0.662 110 D CB -0.452 40.332 40.800 -0.027 0.000 1.059 110 D HN 0.798 nan 8.370 nan 0.000 0.428 111 K N -2.703 117.645 120.400 -0.087 0.000 3.547 111 K HA -0.264 4.045 4.320 -0.018 0.000 0.309 111 K C 0.563 177.093 176.600 -0.117 0.000 1.324 111 K CA 1.384 57.621 56.287 -0.083 0.000 0.988 111 K CB -1.421 31.042 32.500 -0.061 0.000 1.261 111 K HN 0.624 nan 8.250 nan 0.000 0.444 112 K N 2.336 122.639 120.400 -0.161 0.000 2.322 112 K HA 0.136 4.445 4.320 -0.018 0.000 0.283 112 K C -0.480 175.938 176.600 -0.304 0.000 1.042 112 K CA 0.082 56.217 56.287 -0.253 0.000 0.958 112 K CB 0.520 32.818 32.500 -0.338 0.000 0.984 112 K HN -0.021 nan 8.250 nan 0.000 0.473 113 K N 3.621 123.837 120.400 -0.306 0.000 2.185 113 K HA 0.193 4.502 4.320 -0.018 0.000 0.269 113 K C -0.942 175.463 176.600 -0.326 0.000 0.987 113 K CA -0.638 55.483 56.287 -0.276 0.000 0.865 113 K CB 0.945 33.273 32.500 -0.286 0.000 1.090 113 K HN 0.399 nan 8.250 nan 0.000 0.450 114 Y N 0.079 120.263 120.300 -0.194 0.000 2.392 114 Y HA 0.157 4.695 4.550 -0.019 0.000 0.323 114 Y C 1.469 177.342 175.900 -0.045 0.000 1.291 114 Y CA -0.072 57.968 58.100 -0.100 0.000 1.345 114 Y CB 0.998 39.439 38.460 -0.031 0.000 1.320 114 Y HN 0.739 nan 8.280 nan 0.000 0.518 115 A N 0.871 123.803 122.820 0.186 0.000 2.015 115 A HA 0.335 4.644 4.320 -0.018 0.000 0.219 115 A C 0.798 178.503 177.584 0.201 0.000 1.163 115 A CA 1.667 53.782 52.037 0.129 0.000 0.646 115 A CB -0.560 18.500 19.000 0.100 0.000 0.806 115 A HN 0.774 nan 8.150 nan 0.000 0.448 116 A N -1.871 121.119 122.820 0.285 0.000 2.540 116 A HA 0.660 4.969 4.320 -0.018 0.000 0.291 116 A C -1.064 176.768 177.584 0.412 0.000 1.083 116 A CA -0.203 52.065 52.037 0.385 0.000 0.650 116 A CB 0.658 19.915 19.000 0.429 0.000 1.292 116 A HN 0.217 nan 8.150 nan 0.000 0.435 117 E N -0.065 120.395 120.200 0.434 0.000 2.291 117 E HA 0.497 4.836 4.350 -0.018 0.000 0.276 117 E C -2.029 174.652 176.600 0.135 0.000 0.896 117 E CA -0.643 55.919 56.400 0.270 0.000 0.774 117 E CB 1.765 31.593 29.700 0.213 0.000 1.227 117 E HN 0.776 nan 8.360 nan 0.000 0.413 118 L N 4.622 125.850 121.223 0.008 0.000 2.289 118 L HA 0.418 4.747 4.340 -0.018 0.000 0.285 118 L C -1.433 175.338 176.870 -0.166 0.000 1.049 118 L CA -0.023 54.615 54.840 -0.337 0.000 0.804 118 L CB 0.890 42.733 42.059 -0.360 0.000 1.195 118 L HN 0.620 nan 8.230 nan 0.000 0.428 119 H N 5.574 124.459 119.070 -0.309 0.000 2.646 119 H HA 0.464 5.008 4.556 -0.020 0.000 0.328 119 H C -1.058 174.157 175.328 -0.188 0.000 0.998 119 H CA -0.838 55.104 56.048 -0.177 0.000 1.225 119 H CB 1.406 31.065 29.762 -0.171 0.000 1.457 119 H HN 0.499 nan 8.280 nan 0.000 0.505 120 L N 4.685 125.951 121.223 0.073 0.000 2.262 120 L HA 0.264 4.593 4.340 -0.018 0.000 0.288 120 L C -0.423 176.427 176.870 -0.033 0.000 1.035 120 L CA -0.715 54.147 54.840 0.037 0.000 0.820 120 L CB 1.188 43.314 42.059 0.112 0.000 1.204 120 L HN 0.364 nan 8.230 nan 0.000 0.424 121 V N 2.826 122.697 119.914 -0.072 0.000 2.432 121 V HA 0.333 4.442 4.120 -0.018 0.000 0.275 121 V C -0.433 175.577 176.094 -0.139 0.000 1.043 121 V CA -0.567 61.743 62.300 0.015 0.000 0.925 121 V CB 0.756 32.701 31.823 0.204 0.000 0.985 121 V HN 0.629 nan 8.190 nan 0.000 0.466 122 H N 3.268 122.444 119.070 0.176 0.000 2.768 122 H HA 0.636 5.183 4.556 -0.016 0.000 0.371 122 H C -0.765 174.785 175.328 0.370 0.000 1.151 122 H CA -0.715 55.457 56.048 0.206 0.000 1.165 122 H CB 1.544 31.373 29.762 0.113 0.000 1.722 122 H HN 0.785 nan 8.280 nan 0.000 0.543 123 W N 1.071 122.575 121.300 0.341 0.000 2.689 123 W HA 0.434 5.082 4.660 -0.019 0.000 0.340 123 W C -0.632 175.858 176.519 -0.049 0.000 1.060 123 W CA -0.921 56.532 57.345 0.181 0.000 1.218 123 W CB 0.904 30.454 29.460 0.149 0.000 1.410 123 W HN 0.458 nan 8.180 nan 0.000 0.528 124 N N 3.138 121.759 118.700 -0.132 0.000 2.438 124 N HA -0.011 4.718 4.740 -0.018 0.000 0.267 124 N C 0.625 175.994 175.510 -0.235 0.000 1.222 124 N CA 0.565 53.179 53.050 -0.727 0.000 0.930 124 N CB 0.848 38.949 38.487 -0.643 0.000 1.083 124 N HN 0.538 nan 8.380 nan 0.000 0.476 128 Y N 1.719 122.059 120.300 0.066 0.000 2.468 128 Y HA 0.281 4.820 4.550 -0.019 0.000 0.268 128 Y C 1.775 177.719 175.900 0.073 0.000 1.177 128 Y CA 0.153 58.285 58.100 0.054 0.000 1.265 128 Y CB 1.353 39.824 38.460 0.018 0.000 1.103 128 Y HN 0.458 nan 8.280 nan 0.000 0.522 129 G N 1.203 110.164 108.800 0.269 0.000 2.990 129 G HA2 -0.387 3.562 3.960 -0.018 0.000 0.225 129 G HA3 -0.387 3.562 3.960 -0.018 0.000 0.225 129 G C -0.111 174.821 174.900 0.053 0.000 1.304 129 G CA 0.865 46.087 45.100 0.203 0.000 0.816 129 G HN 0.515 nan 8.290 nan 0.000 0.528 130 D N -1.813 118.445 120.400 -0.237 0.000 2.596 130 D HA 0.586 5.215 4.640 -0.018 0.000 0.262 130 D C 0.581 176.397 176.300 -0.806 0.000 1.210 130 D CA -0.339 53.215 54.000 -0.744 0.000 0.873 130 D CB 0.101 40.698 40.800 -0.339 0.000 1.408 130 D HN 0.262 nan 8.370 nan 0.000 0.441 131 F N 0.973 120.224 119.950 -1.166 0.000 2.126 131 F HA 0.054 4.574 4.527 -0.011 0.000 0.299 131 F C 2.149 177.763 175.800 -0.309 0.000 1.096 131 F CA 2.432 60.004 58.000 -0.713 0.000 1.255 131 F CB -0.409 38.239 39.000 -0.587 0.000 0.997 131 F HN 0.525 nan 8.300 nan 0.000 0.479 132 G N 0.338 109.103 108.800 -0.057 0.000 2.440 132 G HA2 -0.255 3.694 3.960 -0.018 0.000 0.218 132 G HA3 -0.255 3.694 3.960 -0.018 0.000 0.218 132 G C 1.812 176.624 174.900 -0.147 0.000 1.154 132 G CA 0.748 45.822 45.100 -0.044 0.000 0.767 132 G HN 0.194 nan 8.290 nan 0.000 0.552 133 K N 0.682 120.988 120.400 -0.157 0.000 2.155 133 K HA 0.158 4.467 4.320 -0.018 0.000 0.203 133 K C 2.898 179.353 176.600 -0.241 0.000 1.052 133 K CA 0.945 57.143 56.287 -0.147 0.000 0.948 133 K CB -0.474 31.989 32.500 -0.062 0.000 0.728 133 K HN 0.256 nan 8.250 nan 0.000 0.448 134 A N 1.374 124.058 122.820 -0.228 0.000 1.933 134 A HA -0.120 4.189 4.320 -0.018 0.000 0.218 134 A C 1.981 179.357 177.584 -0.347 0.000 1.175 134 A CA 1.733 53.635 52.037 -0.226 0.000 0.628 134 A CB -0.647 18.323 19.000 -0.049 0.000 0.814 134 A HN 0.157 nan 8.150 nan 0.000 0.444 135 V N -2.824 116.840 119.914 -0.417 0.000 3.611 135 V HA 0.066 4.175 4.120 -0.018 0.000 0.281 135 V C 0.837 176.801 176.094 -0.216 0.000 1.247 135 V CA 1.092 63.193 62.300 -0.331 0.000 1.198 135 V CB -1.046 30.566 31.823 -0.352 0.000 0.977 135 V HN 0.602 nan 8.190 nan 0.000 0.445 136 Q N -0.100 119.552 119.800 -0.246 0.000 2.139 136 Q HA 0.326 4.655 4.340 -0.018 0.000 0.219 136 Q C -0.339 175.514 176.000 -0.245 0.000 0.805 136 Q CA -0.126 55.560 55.803 -0.196 0.000 1.024 136 Q CB 0.844 29.479 28.738 -0.172 0.000 1.163 136 Q HN 0.663 nan 8.270 nan 0.000 0.485 137 Q N 0.482 120.093 119.800 -0.316 0.000 2.377 137 Q HA 0.262 4.591 4.340 -0.018 0.000 0.271 137 Q C -2.072 173.838 176.000 -0.150 0.000 1.077 137 Q CA -2.116 53.485 55.803 -0.337 0.000 0.820 137 Q CB 1.610 29.871 28.738 -0.795 0.000 1.347 137 Q HN -0.105 nan 8.270 nan 0.000 0.444 138 P HA -0.123 nan 4.420 nan 0.000 0.223 138 P C 0.019 177.344 177.300 0.042 0.000 1.151 138 P CA 1.266 64.365 63.100 -0.002 0.000 0.787 138 P CB 0.391 32.102 31.700 0.017 0.000 0.788 139 D N -1.489 118.967 120.400 0.093 0.000 2.788 139 D HA 0.162 4.791 4.640 -0.018 0.000 0.289 139 D C 1.476 177.956 176.300 0.300 0.000 1.340 139 D CA -0.578 53.536 54.000 0.190 0.000 0.831 139 D CB -0.866 40.065 40.800 0.219 0.000 1.103 139 D HN -0.005 nan 8.370 nan 0.000 0.476 140 G N 0.129 109.026 108.800 0.162 0.000 2.464 140 G HA2 0.161 4.110 3.960 -0.018 0.000 0.217 140 G HA3 0.161 4.110 3.960 -0.018 0.000 0.217 140 G C 0.596 175.632 174.900 0.228 0.000 1.138 140 G CA 0.322 45.524 45.100 0.171 0.000 0.793 140 G HN 0.301 nan 8.290 nan 0.000 0.539 141 L N -0.625 120.724 121.223 0.210 0.000 2.333 141 L HA 0.776 5.105 4.340 -0.018 0.000 0.263 141 L C -0.682 176.255 176.870 0.111 0.000 1.014 141 L CA -1.218 53.760 54.840 0.229 0.000 0.820 141 L CB 2.499 44.581 42.059 0.038 0.000 1.352 141 L HN -0.005 nan 8.230 nan 0.000 0.421 142 A N 1.456 124.285 122.820 0.016 0.000 2.375 142 A HA 0.751 5.060 4.320 -0.018 0.000 0.295 142 A C -1.261 176.183 177.584 -0.234 0.000 1.066 142 A CA -0.431 51.391 52.037 -0.359 0.000 0.722 142 A CB 1.628 20.136 19.000 -0.820 0.000 1.206 142 A HN 0.325 nan 8.150 nan 0.000 0.435 143 V N 3.161 122.759 119.914 -0.526 0.000 2.448 143 V HA 0.437 4.546 4.120 -0.018 0.000 0.295 143 V C -0.576 175.307 176.094 -0.353 0.000 1.025 143 V CA -0.557 61.442 62.300 -0.501 0.000 0.859 143 V CB 1.467 32.583 31.823 -1.178 0.000 0.988 143 V HN 0.822 nan 8.190 nan 0.000 0.431 144 L N 5.167 126.353 121.223 -0.061 0.000 2.257 144 L HA 0.806 5.135 4.340 -0.018 0.000 0.290 144 L C 0.521 177.451 176.870 0.100 0.000 1.044 144 L CA 0.337 55.170 54.840 -0.012 0.000 0.810 144 L CB 0.759 42.839 42.059 0.036 0.000 1.193 144 L HN 0.705 nan 8.230 nan 0.000 0.425 145 G N 6.315 115.206 108.800 0.151 0.000 2.356 145 G HA2 0.646 4.595 3.960 -0.018 0.000 0.322 145 G HA3 0.646 4.595 3.960 -0.018 0.000 0.322 145 G C -0.932 173.930 174.900 -0.063 0.000 1.125 145 G CA -0.457 44.772 45.100 0.216 0.000 0.885 145 G HN 0.606 nan 8.290 nan 0.000 0.467 146 I N 1.490 121.998 120.570 -0.102 0.000 2.499 146 I HA 0.307 4.466 4.170 -0.018 0.000 0.288 146 I C -0.836 175.179 176.117 -0.169 0.000 1.048 146 I CA -0.662 60.543 61.300 -0.159 0.000 1.062 146 I CB 2.120 40.096 38.000 -0.039 0.000 1.238 146 I HN 0.245 nan 8.210 nan 0.000 0.426 147 F N 5.835 125.746 119.950 -0.064 0.000 2.418 147 F HA 0.402 4.918 4.527 -0.019 0.000 0.341 147 F C -0.038 175.698 175.800 -0.107 0.000 1.120 147 F CA -0.345 57.528 58.000 -0.213 0.000 1.232 147 F CB 0.619 39.100 39.000 -0.864 0.000 1.175 147 F HN 0.150 nan 8.300 nan 0.000 0.569 148 L N 3.113 124.478 121.223 0.236 0.000 2.341 148 L HA 0.463 4.792 4.340 -0.018 0.000 0.278 148 L C -0.400 176.618 176.870 0.246 0.000 1.005 148 L CA -0.703 54.261 54.840 0.206 0.000 0.818 148 L CB 1.792 43.977 42.059 0.211 0.000 1.259 148 L HN 0.608 nan 8.230 nan 0.000 0.418 149 K N 1.810 122.332 120.400 0.204 0.000 2.340 149 K HA 0.822 5.131 4.320 -0.018 0.000 0.244 149 K C -1.277 175.378 176.600 0.092 0.000 0.973 149 K CA -0.928 55.482 56.287 0.205 0.000 0.828 149 K CB 2.067 34.716 32.500 0.248 0.000 1.226 149 K HN 0.161 nan 8.250 nan 0.000 0.437 150 V N 1.820 121.767 119.914 0.055 0.000 2.406 150 V HA 0.507 4.616 4.120 -0.018 0.000 0.272 150 V C 0.479 176.581 176.094 0.013 0.000 1.043 150 V CA 0.601 62.908 62.300 0.012 0.000 0.915 150 V CB 0.276 32.096 31.823 -0.005 0.000 0.988 150 V HN 1.103 nan 8.190 nan 0.000 0.466 151 G N 3.689 112.492 108.800 0.005 0.000 3.074 151 G HA2 0.260 4.209 3.960 -0.018 0.000 0.127 151 G HA3 0.260 4.209 3.960 -0.018 0.000 0.127 151 G C -0.063 174.837 174.900 0.001 0.000 1.216 151 G CA 0.282 45.386 45.100 0.007 0.000 1.390 151 G HN 0.804 nan 8.290 nan 0.000 0.676 152 S N 0.671 116.376 115.700 0.007 0.000 2.576 152 S HA 0.652 5.111 4.470 -0.018 0.000 0.276 152 S C 0.583 175.185 174.600 0.003 0.000 1.339 152 S CA 0.454 58.657 58.200 0.005 0.000 1.039 152 S CB 1.306 64.513 63.200 0.011 0.000 0.902 152 S HN 1.743 nan 8.310 nan 0.000 0.516 153 A N 1.444 124.263 122.820 -0.000 0.000 2.425 153 A HA 0.454 4.763 4.320 -0.018 0.000 0.242 153 A C 0.320 177.913 177.584 0.016 0.000 1.077 153 A CA -0.380 51.655 52.037 -0.002 0.000 0.781 153 A CB -0.047 18.953 19.000 -0.001 0.000 1.020 153 A HN 0.799 nan 8.150 nan 0.000 0.494 154 K N 2.332 122.747 120.400 0.025 0.000 2.347 154 K HA 0.448 4.757 4.320 -0.018 0.000 0.262 154 K C -2.304 174.339 176.600 0.073 0.000 1.052 154 K CA -2.233 54.086 56.287 0.054 0.000 0.946 154 K CB 1.022 33.567 32.500 0.075 0.000 1.220 154 K HN 0.276 nan 8.250 nan 0.000 0.450 155 P HA -0.163 nan 4.420 nan 0.000 0.216 155 P C 0.894 178.261 177.300 0.111 0.000 1.157 155 P CA 1.385 64.528 63.100 0.071 0.000 0.880 155 P CB 0.247 31.977 31.700 0.050 0.000 0.791 156 G N -1.008 107.864 108.800 0.121 0.000 2.559 156 G HA2 -0.180 3.769 3.960 -0.018 0.000 0.216 156 G HA3 -0.180 3.769 3.960 -0.018 0.000 0.216 156 G C 1.285 176.394 174.900 0.349 0.000 1.126 156 G CA 0.200 45.402 45.100 0.169 0.000 0.778 156 G HN 0.249 nan 8.290 nan 0.000 0.543 157 L N -0.507 120.894 121.223 0.297 0.000 2.416 157 L HA 0.315 4.644 4.340 -0.018 0.000 0.216 157 L C 2.471 179.505 176.870 0.273 0.000 1.098 157 L CA 0.938 55.986 54.840 0.347 0.000 0.840 157 L CB 0.039 42.240 42.059 0.237 0.000 0.981 157 L HN 0.144 nan 8.230 nan 0.000 0.462 158 Q N 0.501 120.423 119.800 0.202 0.000 2.152 158 Q HA -0.250 4.079 4.340 -0.018 0.000 0.206 158 Q C 2.062 178.166 176.000 0.172 0.000 0.985 158 Q CA 1.945 57.834 55.803 0.144 0.000 0.863 158 Q CB -0.128 28.672 28.738 0.103 0.000 0.904 158 Q HN 0.475 nan 8.270 nan 0.000 0.422 159 K N -1.050 119.513 120.400 0.271 0.000 2.147 159 K HA -0.090 4.218 4.320 -0.018 0.000 0.205 159 K C 1.939 178.736 176.600 0.329 0.000 1.049 159 K CA 1.269 57.738 56.287 0.304 0.000 0.936 159 K CB -0.011 32.723 32.500 0.389 0.000 0.722 159 K HN 0.090 nan 8.250 nan 0.000 0.446 160 V N 0.731 120.800 119.914 0.259 0.000 2.323 160 V HA -0.193 3.916 4.120 -0.018 0.000 0.244 160 V C 2.239 178.227 176.094 -0.177 0.000 1.041 160 V CA 1.301 63.578 62.300 -0.039 0.000 1.025 160 V CB -0.196 31.633 31.823 0.011 0.000 0.656 160 V HN 0.053 nan 8.190 nan 0.000 0.451 161 V N 0.314 120.213 119.914 -0.025 0.000 2.332 161 V HA -0.267 3.842 4.120 -0.018 0.000 0.248 161 V C 2.125 178.167 176.094 -0.087 0.000 1.055 161 V CA 2.205 64.475 62.300 -0.050 0.000 1.038 161 V CB -0.664 31.172 31.823 0.023 0.000 0.651 161 V HN 0.578 nan 8.190 nan 0.000 0.450 162 D N -0.782 119.603 120.400 -0.025 0.000 2.371 162 D HA -0.061 4.568 4.640 -0.018 0.000 0.221 162 D C 1.742 178.014 176.300 -0.046 0.000 0.986 162 D CA 0.797 54.785 54.000 -0.020 0.000 0.899 162 D CB 0.453 41.269 40.800 0.026 0.000 0.902 162 D HN 0.390 nan 8.370 nan 0.000 0.530 163 V N 0.353 120.208 119.914 -0.098 0.000 3.644 163 V HA 0.046 4.155 4.120 -0.018 0.000 0.267 163 V C 2.006 177.951 176.094 -0.249 0.000 1.277 163 V CA 0.206 62.426 62.300 -0.133 0.000 1.096 163 V CB 0.021 31.774 31.823 -0.117 0.000 0.828 163 V HN 0.098 nan 8.190 nan 0.000 0.446 164 L N -0.328 120.702 121.223 -0.323 0.000 2.187 164 L HA -0.150 4.179 4.340 -0.018 0.000 0.213 164 L C 2.181 178.919 176.870 -0.219 0.000 1.100 164 L CA 1.659 56.276 54.840 -0.372 0.000 0.765 164 L CB -0.658 41.147 42.059 -0.424 0.000 0.904 164 L HN 0.350 nan 8.230 nan 0.000 0.437 165 D N -0.200 120.111 120.400 -0.149 0.000 2.218 165 D HA -0.127 4.502 4.640 -0.018 0.000 0.204 165 D C 2.210 178.457 176.300 -0.087 0.000 0.976 165 D CA 1.659 55.601 54.000 -0.097 0.000 0.853 165 D CB 0.163 40.923 40.800 -0.066 0.000 0.939 165 D HN 0.399 nan 8.370 nan 0.000 0.481 166 S N 0.200 115.839 115.700 -0.102 0.000 2.558 166 S HA 0.006 4.465 4.470 -0.018 0.000 0.217 166 S C 1.415 175.958 174.600 -0.095 0.000 0.975 166 S CA -0.268 57.882 58.200 -0.083 0.000 0.912 166 S CB -0.335 62.822 63.200 -0.072 0.000 0.776 166 S HN 0.404 nan 8.310 nan 0.000 0.526 167 I N -2.350 118.143 120.570 -0.127 0.000 3.083 167 I HA 0.500 4.659 4.170 -0.018 0.000 0.336 167 I C 0.952 177.011 176.117 -0.096 0.000 1.497 167 I CA -0.769 60.461 61.300 -0.118 0.000 0.936 167 I CB 0.480 38.380 38.000 -0.165 0.000 1.671 167 I HN -0.054 nan 8.210 nan 0.000 0.535 168 K N 1.803 122.159 120.400 -0.073 0.000 2.063 168 K HA -0.072 4.237 4.320 -0.018 0.000 0.208 168 K C 0.821 177.412 176.600 -0.016 0.000 1.048 168 K CA 2.010 58.269 56.287 -0.047 0.000 0.928 168 K CB 0.058 32.538 32.500 -0.034 0.000 0.713 168 K HN 0.709 nan 8.250 nan 0.000 0.442 169 T N -1.428 113.119 114.554 -0.010 0.000 2.952 169 T HA 0.232 4.571 4.350 -0.018 0.000 0.286 169 T C -0.558 174.149 174.700 0.012 0.000 1.024 169 T CA -1.096 61.012 62.100 0.013 0.000 1.029 169 T CB 1.800 70.677 68.868 0.015 0.000 1.094 169 T HN 0.101 nan 8.240 nan 0.000 0.515 170 K N 0.191 120.612 120.400 0.035 0.000 2.511 170 K HA 0.284 4.593 4.320 -0.018 0.000 0.280 170 K C 1.415 178.007 176.600 -0.013 0.000 1.008 170 K CA 1.320 57.618 56.287 0.020 0.000 1.050 170 K CB -0.694 31.835 32.500 0.048 0.000 0.889 170 K HN 1.107 nan 8.250 nan 0.000 0.484 171 G N 3.263 112.041 108.800 -0.037 0.000 2.234 171 G HA2 -0.256 3.693 3.960 -0.018 0.000 0.235 171 G HA3 -0.256 3.693 3.960 -0.018 0.000 0.235 171 G C -0.281 174.593 174.900 -0.044 0.000 0.997 171 G CA 0.033 45.107 45.100 -0.044 0.000 0.623 171 G HN 0.600 nan 8.290 nan 0.000 0.514 172 K N 1.405 121.780 120.400 -0.041 0.000 2.270 172 K HA 0.536 4.845 4.320 -0.018 0.000 0.276 172 K C 0.367 176.929 176.600 -0.063 0.000 1.023 172 K CA 0.631 56.889 56.287 -0.048 0.000 0.955 172 K CB 1.272 33.743 32.500 -0.047 0.000 0.975 172 K HN 0.575 nan 8.250 nan 0.000 0.471 173 S N 0.197 115.859 115.700 -0.064 0.000 2.627 173 S HA 0.838 5.297 4.470 -0.018 0.000 0.283 173 S C -1.334 173.224 174.600 -0.070 0.000 1.127 173 S CA -0.990 57.164 58.200 -0.076 0.000 0.863 173 S CB 2.190 65.351 63.200 -0.065 0.000 1.121 173 S HN 0.661 nan 8.310 nan 0.000 0.479 174 A N 0.978 123.753 122.820 -0.076 0.000 2.549 174 A HA 0.662 4.971 4.320 -0.018 0.000 0.297 174 A C -1.265 176.319 177.584 -0.000 0.000 1.061 174 A CA -0.834 51.178 52.037 -0.043 0.000 0.690 174 A CB 0.946 19.912 19.000 -0.056 0.000 1.287 174 A HN 0.820 nan 8.150 nan 0.000 0.402 175 D N 0.388 120.802 120.400 0.023 0.000 2.472 175 D HA 0.248 4.877 4.640 -0.018 0.000 0.237 175 D C -1.121 175.269 176.300 0.150 0.000 1.141 175 D CA 1.406 55.434 54.000 0.047 0.000 0.875 175 D CB 0.622 41.434 40.800 0.021 0.000 1.192 175 D HN 0.346 nan 8.370 nan 0.000 0.450 176 F N 1.632 121.524 119.950 -0.096 0.000 2.766 176 F HA 0.057 4.580 4.527 -0.006 0.000 0.355 176 F C -0.059 175.693 175.800 -0.081 0.000 1.434 176 F CA -0.543 57.398 58.000 -0.100 0.000 1.139 176 F CB 0.393 39.291 39.000 -0.169 0.000 1.816 176 F HN 0.084 nan 8.300 nan 0.000 0.600 177 T N -1.659 112.795 114.554 -0.166 0.000 2.902 177 T HA 0.347 4.686 4.350 -0.018 0.000 0.280 177 T C 0.504 175.092 174.700 -0.187 0.000 0.992 177 T CA -0.154 61.858 62.100 -0.147 0.000 1.015 177 T CB 1.186 70.008 68.868 -0.075 0.000 1.044 177 T HN 0.447 nan 8.240 nan 0.000 0.520 178 N N -1.374 117.266 118.700 -0.100 0.000 2.714 178 N HA -0.184 4.545 4.740 -0.018 0.000 0.250 178 N C -0.987 174.481 175.510 -0.070 0.000 1.117 178 N CA 0.566 53.575 53.050 -0.068 0.000 0.719 178 N CB -1.803 36.643 38.487 -0.067 0.000 1.081 178 N HN 0.646 nan 8.380 nan 0.000 0.557 179 F N 1.505 121.331 119.950 -0.206 0.000 2.411 179 F HA 0.347 4.868 4.527 -0.010 0.000 0.350 179 F C 0.219 176.094 175.800 0.126 0.000 1.114 179 F CA -1.125 56.804 58.000 -0.118 0.000 1.135 179 F CB 0.789 39.681 39.000 -0.180 0.000 1.120 179 F HN -0.045 nan 8.300 nan 0.000 0.495 180 D N 8.683 128.657 120.400 -0.709 0.000 2.396 180 D HA 0.248 4.877 4.640 -0.018 0.000 0.225 180 D C -1.713 174.281 176.300 -0.511 0.000 1.121 180 D CA -2.430 51.338 54.000 -0.386 0.000 0.853 180 D CB 1.531 42.184 40.800 -0.245 0.000 1.043 180 D HN 0.318 nan 8.370 nan 0.000 0.500 181 P HA -0.083 nan 4.420 nan 0.000 0.228 181 P C 0.980 178.343 177.300 0.105 0.000 1.151 181 P CA 0.363 63.527 63.100 0.106 0.000 0.770 181 P CB 0.418 32.167 31.700 0.082 0.000 0.786 182 R N -0.171 120.391 120.500 0.102 0.000 2.193 182 R HA -0.002 4.327 4.340 -0.018 0.000 0.229 182 R C 2.383 178.705 176.300 0.036 0.000 1.110 182 R CA 1.201 57.366 56.100 0.107 0.000 0.988 182 R CB -0.889 29.453 30.300 0.070 0.000 0.871 182 R HN 0.237 nan 8.270 nan 0.000 0.458 183 G N 0.123 108.915 108.800 -0.014 0.000 2.848 183 G HA2 -0.045 3.904 3.960 -0.018 0.000 0.208 183 G HA3 -0.045 3.904 3.960 -0.018 0.000 0.208 183 G C 1.067 176.013 174.900 0.078 0.000 1.152 183 G CA 0.021 45.127 45.100 0.010 0.000 0.789 183 G HN 0.170 nan 8.290 nan 0.000 0.531 184 L N -0.070 121.207 121.223 0.091 0.000 2.693 184 L HA 0.397 4.726 4.340 -0.018 0.000 0.235 184 L C 0.442 177.353 176.870 0.070 0.000 1.127 184 L CA -0.158 54.749 54.840 0.112 0.000 0.914 184 L CB 0.189 42.299 42.059 0.085 0.000 1.193 184 L HN 0.055 nan 8.230 nan 0.000 0.502 185 L N 1.456 122.709 121.223 0.051 0.000 2.375 185 L HA 0.388 4.717 4.340 -0.018 0.000 0.271 185 L C -1.896 174.985 176.870 0.018 0.000 1.107 185 L CA -1.744 53.111 54.840 0.025 0.000 0.806 185 L CB 0.609 42.670 42.059 0.002 0.000 1.146 185 L HN -0.156 nan 8.230 nan 0.000 0.447 186 P HA 0.181 nan 4.420 nan 0.000 0.293 186 P C -0.077 177.216 177.300 -0.013 0.000 1.304 186 P CA -0.467 62.635 63.100 0.004 0.000 0.767 186 P CB 1.123 32.824 31.700 0.001 0.000 1.247 187 E N -0.624 119.565 120.200 -0.017 0.000 2.047 187 E HA -0.054 4.285 4.350 -0.018 0.000 0.191 187 E C 0.921 177.496 176.600 -0.041 0.000 0.987 187 E CA 1.007 57.391 56.400 -0.027 0.000 0.799 187 E CB -0.221 29.463 29.700 -0.026 0.000 0.752 187 E HN 0.324 nan 8.360 nan 0.000 0.449 188 S N -0.200 115.467 115.700 -0.055 0.000 2.586 188 S HA 0.222 4.681 4.470 -0.018 0.000 0.274 188 S C 0.455 175.015 174.600 -0.067 0.000 1.281 188 S CA -0.509 57.646 58.200 -0.075 0.000 1.035 188 S CB 0.666 63.794 63.200 -0.119 0.000 0.962 188 S HN 0.156 nan 8.310 nan 0.000 0.512 189 L N 2.505 123.697 121.223 -0.051 0.000 2.769 189 L HA 0.300 4.629 4.340 -0.018 0.000 0.240 189 L C -0.175 176.730 176.870 0.057 0.000 1.163 189 L CA -0.276 54.563 54.840 -0.001 0.000 0.962 189 L CB 0.006 42.070 42.059 0.008 0.000 1.258 189 L HN 0.540 nan 8.230 nan 0.000 0.513 190 D N 1.214 121.559 120.400 -0.092 0.000 2.472 190 D HA 0.172 4.801 4.640 -0.018 0.000 0.237 190 D C -0.439 175.777 176.300 -0.140 0.000 1.141 190 D CA 0.864 54.738 54.000 -0.211 0.000 0.875 190 D CB 0.552 40.991 40.800 -0.601 0.000 1.192 190 D HN 0.126 nan 8.370 nan 0.000 0.450 191 Y N -1.294 118.957 120.300 -0.082 0.000 2.705 191 Y HA 0.622 5.161 4.550 -0.018 0.000 0.332 191 Y C -1.631 174.237 175.900 -0.053 0.000 1.221 191 Y CA -1.454 56.584 58.100 -0.102 0.000 1.059 191 Y CB 0.988 39.438 38.460 -0.016 0.000 1.298 191 Y HN 0.240 nan 8.280 nan 0.000 0.459 192 W N 0.795 122.372 121.300 0.461 0.000 2.689 192 W HA 0.642 5.290 4.660 -0.020 0.000 0.340 192 W C -0.808 175.975 176.519 0.440 0.000 1.060 192 W CA -0.739 56.807 57.345 0.336 0.000 1.218 192 W CB 2.363 31.985 29.460 0.271 0.000 1.410 192 W HN 0.735 nan 8.180 nan 0.000 0.528 193 T N 2.504 117.415 114.554 0.595 0.000 2.916 193 T HA 0.688 5.027 4.350 -0.018 0.000 0.305 193 T C -1.677 173.278 174.700 0.426 0.000 1.119 193 T CA -0.217 62.145 62.100 0.437 0.000 1.008 193 T CB 1.444 70.510 68.868 0.330 0.000 1.129 193 T HN 0.347 nan 8.240 nan 0.000 0.480 194 Y N 1.707 122.139 120.300 0.220 0.000 2.641 194 Y HA 0.745 5.284 4.550 -0.019 0.000 0.333 194 Y C -3.269 172.760 175.900 0.215 0.000 1.174 194 Y CA -2.327 55.883 58.100 0.182 0.000 1.057 194 Y CB 0.823 39.380 38.460 0.161 0.000 1.322 194 Y HN 0.403 nan 8.280 nan 0.000 0.457 195 P HA 0.483 nan 4.420 nan 0.000 0.287 195 P C -0.507 176.879 177.300 0.145 0.000 1.281 195 P CA 0.410 63.546 63.100 0.059 0.000 0.781 195 P CB 1.874 33.643 31.700 0.114 0.000 0.903 196 G N 1.906 110.786 108.800 0.132 0.000 3.003 196 G HA2 0.661 4.610 3.960 -0.018 0.000 0.243 196 G HA3 0.661 4.610 3.960 -0.018 0.000 0.243 196 G C -0.904 174.182 174.900 0.310 0.000 1.176 196 G CA -0.383 44.917 45.100 0.333 0.000 0.812 196 G HN 0.640 nan 8.290 nan 0.000 0.584 197 S N -1.561 114.399 115.700 0.432 0.000 2.732 197 S HA 0.719 5.178 4.470 -0.018 0.000 0.293 197 S C -0.632 174.215 174.600 0.411 0.000 1.159 197 S CA -0.771 57.611 58.200 0.303 0.000 0.847 197 S CB 0.991 64.308 63.200 0.195 0.000 1.169 197 S HN 0.602 nan 8.310 nan 0.000 0.501 198 L N 1.591 122.952 121.223 0.230 0.000 2.426 198 L HA 0.292 4.620 4.340 -0.018 0.000 0.271 198 L C 1.742 178.747 176.870 0.226 0.000 1.169 198 L CA -0.006 54.975 54.840 0.236 0.000 0.836 198 L CB 0.792 42.909 42.059 0.096 0.000 1.112 198 L HN 1.093 nan 8.230 nan 0.000 0.465 199 T N -3.336 111.400 114.554 0.303 0.000 3.107 199 T HA 0.047 4.386 4.350 -0.018 0.000 0.249 199 T C 0.590 175.386 174.700 0.159 0.000 1.096 199 T CA 0.174 62.419 62.100 0.243 0.000 1.012 199 T CB -0.309 68.712 68.868 0.255 0.000 0.977 199 T HN 0.725 nan 8.240 nan 0.000 0.527 200 T N -0.960 113.552 114.554 -0.070 0.000 2.907 200 T HA 0.642 4.981 4.350 -0.018 0.000 0.292 200 T C -3.366 170.729 174.700 -1.008 0.000 1.043 200 T CA -2.506 59.212 62.100 -0.637 0.000 1.003 200 T CB 1.833 70.499 68.868 -0.337 0.000 1.084 200 T HN -0.225 nan 8.240 nan 0.000 0.483 201 P HA 0.132 nan 4.420 nan 0.000 0.266 201 P C -1.595 175.046 177.300 -1.098 0.000 1.193 201 P CA -1.122 60.834 63.100 -1.907 0.000 0.770 201 P CB 0.116 29.936 31.700 -3.132 0.000 0.836 202 P HA -0.001 nan 4.420 nan 0.000 0.239 202 P C 0.244 177.315 177.300 -0.381 0.000 1.184 202 P CA 0.461 63.199 63.100 -0.604 0.000 0.760 202 P CB -0.132 31.477 31.700 -0.152 0.000 0.884 203 L N -2.807 118.193 121.223 -0.371 0.000 3.843 203 L HA -0.203 4.126 4.340 -0.018 0.000 0.411 203 L C 0.387 177.238 176.870 -0.032 0.000 1.205 203 L CA 0.030 54.776 54.840 -0.157 0.000 0.945 203 L CB -2.284 39.699 42.059 -0.126 0.000 1.929 203 L HN 0.087 nan 8.230 nan 0.000 0.934 204 L N 0.862 122.066 121.223 -0.032 0.000 2.490 204 L HA 0.004 4.333 4.340 -0.018 0.000 0.274 204 L C 1.222 178.111 176.870 0.030 0.000 1.201 204 L CA 0.466 55.305 54.840 -0.001 0.000 0.869 204 L CB 0.161 42.207 42.059 -0.022 0.000 1.123 204 L HN 0.171 nan 8.230 nan 0.000 0.484 205 E N 2.907 123.128 120.200 0.035 0.000 2.028 205 E HA 0.129 4.468 4.350 -0.018 0.000 0.275 205 E C -0.218 176.400 176.600 0.030 0.000 1.171 205 E CA -0.252 56.182 56.400 0.058 0.000 1.186 205 E CB 0.130 29.869 29.700 0.066 0.000 1.256 205 E HN 0.631 nan 8.360 nan 0.000 0.474 206 C N 0.912 120.219 119.300 0.012 0.000 3.512 206 C HA 0.229 4.678 4.460 -0.018 0.000 0.276 206 C C 0.512 175.489 174.990 -0.021 0.000 1.592 206 C CA -0.568 58.440 59.018 -0.017 0.000 1.803 206 C CB -0.461 27.237 27.740 -0.069 0.000 2.996 206 C HN 0.271 nan 8.230 nan 0.000 0.590 207 V N 1.622 121.515 119.914 -0.035 0.000 2.435 207 V HA 0.418 4.527 4.120 -0.018 0.000 0.290 207 V C 0.163 176.130 176.094 -0.211 0.000 1.030 207 V CA 0.323 62.518 62.300 -0.175 0.000 0.881 207 V CB 1.667 33.277 31.823 -0.355 0.000 0.983 207 V HN 0.353 nan 8.190 nan 0.000 0.445 208 T N 4.598 118.982 114.554 -0.284 0.000 2.738 208 T HA 0.317 4.656 4.350 -0.018 0.000 0.298 208 T C -0.572 173.877 174.700 -0.418 0.000 0.962 208 T CA -0.050 61.889 62.100 -0.267 0.000 0.972 208 T CB 0.132 68.848 68.868 -0.254 0.000 0.928 208 T HN 0.569 nan 8.240 nan 0.000 0.474 209 W N 3.663 124.726 121.300 -0.396 0.000 2.315 209 W HA 0.574 5.221 4.660 -0.023 0.000 0.316 209 W C 0.001 176.366 176.519 -0.256 0.000 1.211 209 W CA -0.733 56.385 57.345 -0.378 0.000 1.201 209 W CB 0.592 29.684 29.460 -0.613 0.000 1.184 209 W HN 0.443 nan 8.180 nan 0.000 0.544 210 I N 4.669 125.242 120.570 0.005 0.000 2.466 210 I HA 0.193 4.352 4.170 -0.018 0.000 0.279 210 I C -0.869 175.289 176.117 0.068 0.000 1.033 210 I CA -0.863 60.397 61.300 -0.066 0.000 1.123 210 I CB 0.902 38.675 38.000 -0.378 0.000 1.237 210 I HN -0.086 nan 8.210 nan 0.000 0.460 211 V N 6.926 126.967 119.914 0.211 0.000 2.347 211 V HA 0.364 4.473 4.120 -0.018 0.000 0.280 211 V C 0.398 176.638 176.094 0.243 0.000 1.021 211 V CA -0.597 61.796 62.300 0.155 0.000 0.847 211 V CB 1.563 33.455 31.823 0.115 0.000 0.990 211 V HN 0.496 nan 8.190 nan 0.000 0.444 212 L N 4.336 125.607 121.223 0.081 0.000 2.416 212 L HA 0.244 4.573 4.340 -0.018 0.000 0.272 212 L C 1.657 178.595 176.870 0.113 0.000 1.161 212 L CA 0.025 54.905 54.840 0.067 0.000 0.845 212 L CB 0.474 42.534 42.059 0.003 0.000 1.119 212 L HN 0.707 nan 8.230 nan 0.000 0.464 213 K N 2.292 122.629 120.400 -0.106 0.000 2.103 213 K HA -0.070 4.239 4.320 -0.018 0.000 0.204 213 K C 0.690 177.320 176.600 0.050 0.000 1.052 213 K CA 0.776 56.971 56.287 -0.154 0.000 0.945 213 K CB 0.247 32.286 32.500 -0.769 0.000 0.722 213 K HN 0.620 nan 8.250 nan 0.000 0.443 214 E N 2.626 122.804 120.200 -0.037 0.000 2.180 214 E HA 0.130 4.469 4.350 -0.018 0.000 0.283 214 E C -2.355 174.276 176.600 0.051 0.000 1.061 214 E CA -2.517 53.884 56.400 0.003 0.000 0.861 214 E CB 0.928 30.601 29.700 -0.046 0.000 1.056 214 E HN 0.154 nan 8.360 nan 0.000 0.407 215 P HA 0.162 nan 4.420 nan 0.000 0.278 215 P C -0.265 177.074 177.300 0.066 0.000 1.258 215 P CA -0.334 62.798 63.100 0.054 0.000 0.811 215 P CB 0.917 32.617 31.700 0.000 0.000 1.063 216 I N -2.136 118.480 120.570 0.076 0.000 2.577 216 I HA 0.516 4.675 4.170 -0.018 0.000 0.305 216 I C -0.213 175.954 176.117 0.084 0.000 0.986 216 I CA -0.743 60.602 61.300 0.075 0.000 1.189 216 I CB 1.526 39.578 38.000 0.086 0.000 1.355 216 I HN 0.074 nan 8.210 nan 0.000 0.476 217 S N 3.674 119.413 115.700 0.065 0.000 2.489 217 S HA 0.661 5.120 4.470 -0.018 0.000 0.291 217 S C -0.199 174.420 174.600 0.033 0.000 1.151 217 S CA -0.684 57.548 58.200 0.054 0.000 1.082 217 S CB 1.658 64.884 63.200 0.043 0.000 1.019 217 S HN 0.644 nan 8.310 nan 0.000 0.492 218 V N 0.597 120.515 119.914 0.005 0.000 3.001 218 V HA 0.888 4.997 4.120 -0.018 0.000 0.314 218 V C 0.083 176.142 176.094 -0.058 0.000 1.099 218 V CA -1.112 61.162 62.300 -0.043 0.000 0.989 218 V CB 1.608 33.359 31.823 -0.120 0.000 1.040 218 V HN 0.848 nan 8.190 nan 0.000 0.434 219 S N 1.359 117.015 115.700 -0.073 0.000 2.632 219 S HA 0.309 4.768 4.470 -0.018 0.000 0.267 219 S C 1.380 175.924 174.600 -0.094 0.000 1.276 219 S CA 0.144 58.306 58.200 -0.063 0.000 0.998 219 S CB 1.206 64.378 63.200 -0.047 0.000 0.953 219 S HN 1.864 nan 8.310 nan 0.000 0.547 220 S N 0.953 116.613 115.700 -0.066 0.000 2.382 220 S HA -0.177 4.282 4.470 -0.018 0.000 0.228 220 S C 1.348 175.896 174.600 -0.086 0.000 1.027 220 S CA 1.311 59.470 58.200 -0.069 0.000 0.991 220 S CB -0.853 62.324 63.200 -0.038 0.000 0.823 220 S HN 0.790 nan 8.310 nan 0.000 0.469 221 E N 1.787 121.943 120.200 -0.073 0.000 2.077 221 E HA -0.099 4.240 4.350 -0.018 0.000 0.193 221 E C 2.419 178.955 176.600 -0.108 0.000 0.989 221 E CA 1.515 57.874 56.400 -0.069 0.000 0.800 221 E CB -0.412 29.259 29.700 -0.047 0.000 0.746 221 E HN 0.706 nan 8.360 nan 0.000 0.452 222 Q N -0.102 119.610 119.800 -0.147 0.000 2.050 222 Q HA -0.106 4.223 4.340 -0.018 0.000 0.202 222 Q C 2.337 178.079 176.000 -0.429 0.000 0.980 222 Q CA 1.397 57.064 55.803 -0.227 0.000 0.840 222 Q CB -0.258 28.341 28.738 -0.231 0.000 0.898 222 Q HN 0.198 nan 8.270 nan 0.000 0.424 223 V N 0.868 120.493 119.914 -0.481 0.000 2.667 223 V HA -0.169 3.940 4.120 -0.018 0.000 0.252 223 V C 1.943 177.854 176.094 -0.304 0.000 1.065 223 V CA 1.086 63.009 62.300 -0.628 0.000 1.083 223 V CB -0.206 31.370 31.823 -0.412 0.000 0.692 223 V HN 0.335 nan 8.190 nan 0.000 0.468 224 L N -0.435 120.688 121.223 -0.165 0.000 2.131 224 L HA -0.180 4.149 4.340 -0.018 0.000 0.210 224 L C 2.573 179.417 176.870 -0.042 0.000 1.092 224 L CA 1.740 56.541 54.840 -0.065 0.000 0.759 224 L CB -0.455 41.579 42.059 -0.043 0.000 0.903 224 L HN 0.293 nan 8.230 nan 0.000 0.435 225 K N -1.013 119.350 120.400 -0.061 0.000 2.217 225 K HA -0.101 4.208 4.320 -0.018 0.000 0.202 225 K C 2.016 178.626 176.600 0.016 0.000 1.051 225 K CA 0.871 57.145 56.287 -0.022 0.000 0.952 225 K CB -0.061 32.422 32.500 -0.029 0.000 0.736 225 K HN 0.072 nan 8.250 nan 0.000 0.453 226 F N 1.745 121.473 119.950 -0.370 0.000 2.134 226 F HA -0.106 4.418 4.527 -0.004 0.000 0.299 226 F C 1.953 177.574 175.800 -0.299 0.000 1.097 226 F CA 1.217 58.834 58.000 -0.639 0.000 1.264 226 F CB -0.395 37.821 39.000 -1.307 0.000 1.001 226 F HN -0.088 nan 8.300 nan 0.000 0.479 227 R N 0.049 120.603 120.500 0.090 0.000 2.339 227 R HA -0.069 4.260 4.340 -0.018 0.000 0.199 227 R C 1.557 177.942 176.300 0.141 0.000 1.018 227 R CA 0.512 56.761 56.100 0.248 0.000 1.036 227 R CB -0.216 30.206 30.300 0.204 0.000 0.899 227 R HN 0.280 nan 8.270 nan 0.000 0.473 228 K N 0.173 120.616 120.400 0.072 0.000 2.367 228 K HA 0.141 4.450 4.320 -0.018 0.000 0.194 228 K C 0.409 177.023 176.600 0.023 0.000 1.027 228 K CA -0.001 56.308 56.287 0.036 0.000 1.075 228 K CB 0.357 32.861 32.500 0.006 0.000 0.845 228 K HN 0.073 nan 8.250 nan 0.000 0.529 229 L N 1.287 122.534 121.223 0.041 0.000 2.474 229 L HA 0.025 4.354 4.340 -0.018 0.000 0.259 229 L C 0.152 177.020 176.870 -0.003 0.000 1.232 229 L CA 0.146 55.002 54.840 0.026 0.000 0.821 229 L CB 0.263 42.380 42.059 0.096 0.000 1.108 229 L HN 0.145 nan 8.230 nan 0.000 0.495 230 N N -0.332 118.364 118.700 -0.007 0.000 2.269 230 N HA 0.287 5.016 4.740 -0.018 0.000 0.304 230 N C 0.078 175.614 175.510 0.043 0.000 1.072 230 N CA -0.612 52.438 53.050 -0.000 0.000 0.802 230 N CB 1.722 40.237 38.487 0.047 0.000 1.348 230 N HN 0.419 nan 8.380 nan 0.000 0.484 231 F N 0.298 120.307 119.950 0.099 0.000 2.335 231 F HA -0.028 4.465 4.527 -0.057 0.000 0.296 231 F C 1.618 177.469 175.800 0.085 0.000 1.091 231 F CA -0.002 58.057 58.000 0.098 0.000 1.399 231 F CB 0.190 39.248 39.000 0.097 0.000 1.067 231 F HN 0.514 nan 8.300 nan 0.000 0.520 232 N N 1.137 119.999 118.700 0.270 0.000 2.424 232 N HA 0.164 4.893 4.740 -0.018 0.000 0.257 232 N C 0.206 175.781 175.510 0.108 0.000 1.250 232 N CA 0.161 53.312 53.050 0.168 0.000 0.946 232 N CB 0.725 39.292 38.487 0.134 0.000 1.175 232 N HN 0.035 nan 8.380 nan 0.000 0.477 233 G N -0.838 108.006 108.800 0.073 0.000 2.547 233 G HA2 0.141 4.090 3.960 -0.018 0.000 0.291 233 G HA3 0.141 4.090 3.960 -0.018 0.000 0.291 233 G C -0.474 174.444 174.900 0.031 0.000 1.211 233 G CA -0.599 44.525 45.100 0.039 0.000 0.950 233 G HN 0.755 nan 8.290 nan 0.000 0.504 234 E N -0.771 119.438 120.200 0.015 0.000 2.413 234 E HA 0.321 4.660 4.350 -0.018 0.000 0.263 234 E C 1.331 177.939 176.600 0.012 0.000 1.015 234 E CA 0.857 57.263 56.400 0.011 0.000 0.916 234 E CB 0.100 29.801 29.700 0.000 0.000 0.947 234 E HN 1.090 nan 8.360 nan 0.000 0.440 235 G N 3.297 112.105 108.800 0.014 0.000 2.184 235 G HA2 -0.290 3.659 3.960 -0.018 0.000 0.264 235 G HA3 -0.290 3.659 3.960 -0.018 0.000 0.264 235 G C -0.145 174.767 174.900 0.020 0.000 0.975 235 G CA 0.606 45.714 45.100 0.014 0.000 0.642 235 G HN 0.599 nan 8.290 nan 0.000 0.536 236 E N 0.364 120.581 120.200 0.029 0.000 2.235 236 E HA 0.495 4.834 4.350 -0.018 0.000 0.265 236 E C -2.566 174.061 176.600 0.045 0.000 0.940 236 E CA -2.293 54.130 56.400 0.037 0.000 0.819 236 E CB 1.166 30.894 29.700 0.047 0.000 1.206 236 E HN 0.070 nan 8.360 nan 0.000 0.409 237 P HA -0.080 nan 4.420 nan 0.000 0.265 237 P C -0.736 176.605 177.300 0.067 0.000 1.187 237 P CA 0.322 63.454 63.100 0.052 0.000 0.766 237 P CB 0.397 32.128 31.700 0.052 0.000 0.820 238 E N 2.617 122.855 120.200 0.063 0.000 2.324 238 E HA 0.030 4.369 4.350 -0.018 0.000 0.271 238 E C -0.616 176.043 176.600 0.098 0.000 1.028 238 E CA -0.078 56.366 56.400 0.074 0.000 0.890 238 E CB 0.290 30.024 29.700 0.057 0.000 1.004 238 E HN 0.366 nan 8.360 nan 0.000 0.431 239 E N 5.063 125.343 120.200 0.132 0.000 2.267 239 E HA 0.213 4.552 4.350 -0.018 0.000 0.248 239 E C -0.608 176.092 176.600 0.167 0.000 0.899 239 E CA -0.444 56.072 56.400 0.194 0.000 0.764 239 E CB 1.193 31.060 29.700 0.278 0.000 1.227 239 E HN 0.501 nan 8.360 nan 0.000 0.421 240 L N 2.945 124.229 121.223 0.103 0.000 2.525 240 L HA 0.072 4.401 4.340 -0.018 0.000 0.278 240 L C 0.688 177.422 176.870 -0.226 0.000 1.218 240 L CA 0.410 55.254 54.840 0.006 0.000 0.878 240 L CB 0.210 42.304 42.059 0.058 0.000 1.127 240 L HN 0.545 nan 8.230 nan 0.000 0.492 241 M N 6.229 125.560 119.600 -0.449 0.000 2.557 241 M HA 0.317 4.786 4.480 -0.018 0.000 0.328 241 M C -0.736 175.319 176.300 -0.408 0.000 1.423 241 M CA -0.289 54.338 55.300 -1.121 0.000 1.418 241 M CB -0.130 32.102 32.600 -0.612 0.000 1.381 241 M HN 0.459 nan 8.290 nan 0.000 0.467 242 V N 0.888 120.597 119.914 -0.343 0.000 3.114 242 V HA 0.567 4.676 4.120 -0.018 0.000 0.308 242 V C -0.413 175.683 176.094 0.003 0.000 1.168 242 V CA -0.922 61.347 62.300 -0.051 0.000 1.015 242 V CB 1.968 33.891 31.823 0.167 0.000 1.050 242 V HN 0.728 nan 8.190 nan 0.000 0.433 243 D N 2.203 122.636 120.400 0.055 0.000 2.699 243 D HA -0.150 4.479 4.640 -0.018 0.000 0.239 243 D C 0.204 176.374 176.300 -0.215 0.000 1.136 243 D CA 1.399 55.502 54.000 0.172 0.000 0.668 243 D CB -0.913 39.978 40.800 0.152 0.000 1.060 243 D HN 1.074 nan 8.370 nan 0.000 0.429 244 N N 0.432 118.908 118.700 -0.373 0.000 2.994 244 N HA 0.088 4.817 4.740 -0.018 0.000 0.306 244 N C -0.120 175.037 175.510 -0.588 0.000 1.348 244 N CA -0.567 51.827 53.050 -1.093 0.000 1.109 244 N CB -0.420 37.615 38.487 -0.752 0.000 1.415 244 N HN 0.415 nan 8.380 nan 0.000 0.529 245 W N -0.550 120.596 121.300 -0.256 0.000 2.761 245 W HA 0.549 5.197 4.660 -0.020 0.000 0.340 245 W C -0.535 176.143 176.519 0.264 0.000 1.072 245 W CA -1.074 56.339 57.345 0.114 0.000 1.215 245 W CB 0.766 30.278 29.460 0.087 0.000 1.420 245 W HN -0.119 nan 8.180 nan 0.000 0.519 246 R N 4.018 124.781 120.500 0.438 0.000 2.368 246 R HA 0.426 4.755 4.340 -0.018 0.000 0.302 246 R C -2.133 174.325 176.300 0.263 0.000 1.002 246 R CA -1.499 54.729 56.100 0.213 0.000 0.929 246 R CB 1.665 32.126 30.300 0.267 0.000 1.073 246 R HN 0.195 nan 8.270 nan 0.000 0.464 247 P HA 0.088 nan 4.420 nan 0.000 0.274 247 P C -0.955 176.397 177.300 0.087 0.000 1.256 247 P CA -0.349 62.895 63.100 0.239 0.000 0.795 247 P CB 0.634 32.410 31.700 0.127 0.000 1.038 248 A N 1.675 124.532 122.820 0.061 0.000 2.531 248 A HA 0.113 4.422 4.320 -0.018 0.000 0.236 248 A C 0.482 178.046 177.584 -0.034 0.000 1.062 248 A CA 0.260 52.282 52.037 -0.025 0.000 0.760 248 A CB -0.454 18.526 19.000 -0.033 0.000 0.995 248 A HN 0.443 nan 8.150 nan 0.000 0.501 249 Q N 0.850 120.618 119.800 -0.053 0.000 2.297 249 Q HA 0.463 4.792 4.340 -0.018 0.000 0.269 249 Q C -2.540 173.434 176.000 -0.043 0.000 1.051 249 Q CA -2.118 53.663 55.803 -0.037 0.000 0.869 249 Q CB 0.316 29.047 28.738 -0.012 0.000 1.346 249 Q HN 0.470 nan 8.270 nan 0.000 0.457 250 P HA -0.050 nan 4.420 nan 0.000 0.262 250 P C 0.539 177.821 177.300 -0.029 0.000 1.182 250 P CA 0.033 63.115 63.100 -0.031 0.000 0.761 250 P CB 0.456 32.143 31.700 -0.021 0.000 0.795 251 L N 4.392 125.588 121.223 -0.046 0.000 2.093 251 L HA -0.112 4.217 4.340 -0.018 0.000 0.208 251 L C 1.059 177.924 176.870 -0.007 0.000 1.085 251 L CA 1.590 56.400 54.840 -0.050 0.000 0.755 251 L CB -0.703 41.311 42.059 -0.076 0.000 0.904 251 L HN 0.423 nan 8.230 nan 0.000 0.435 252 K N -0.981 119.417 120.400 -0.003 0.000 1.987 252 K HA -0.398 3.911 4.320 -0.018 0.000 0.206 252 K C 0.520 177.131 176.600 0.018 0.000 1.587 252 K CA 1.597 57.890 56.287 0.010 0.000 0.589 252 K CB -1.372 31.142 32.500 0.023 0.000 0.682 252 K HN 0.410 nan 8.250 nan 0.000 0.876 253 N N 2.262 120.979 118.700 0.029 0.000 3.193 253 N HA 0.004 4.733 4.740 -0.018 0.000 0.312 253 N C -0.840 174.700 175.510 0.050 0.000 1.261 253 N CA 0.110 53.181 53.050 0.034 0.000 1.208 253 N CB 0.042 38.550 38.487 0.035 0.000 1.471 253 N HN 0.153 nan 8.380 nan 0.000 0.548 254 R N 0.716 121.245 120.500 0.048 0.000 2.740 254 R HA 0.329 4.658 4.340 -0.018 0.000 0.273 254 R C -1.141 175.191 176.300 0.053 0.000 0.998 254 R CA -0.706 55.438 56.100 0.074 0.000 0.900 254 R CB 2.034 32.405 30.300 0.118 0.000 1.223 254 R HN 0.308 nan 8.270 nan 0.000 0.466 255 Q N 1.624 121.471 119.800 0.077 0.000 2.353 255 Q HA 0.483 4.812 4.340 -0.018 0.000 0.268 255 Q C -0.778 175.284 176.000 0.102 0.000 1.045 255 Q CA -0.694 55.146 55.803 0.061 0.000 0.811 255 Q CB 2.867 31.636 28.738 0.052 0.000 1.305 255 Q HN 0.415 nan 8.270 nan 0.000 0.447 256 I N 2.757 123.372 120.570 0.075 0.000 2.331 256 I HA 0.279 4.438 4.170 -0.018 0.000 0.292 256 I C -0.105 176.102 176.117 0.149 0.000 0.998 256 I CA -0.669 60.713 61.300 0.137 0.000 1.267 256 I CB 0.664 38.684 38.000 0.034 0.000 1.386 256 I HN 0.227 nan 8.210 nan 0.000 0.476 257 K N 5.048 125.563 120.400 0.192 0.000 2.123 257 K HA 0.736 5.045 4.320 -0.018 0.000 0.259 257 K C -0.589 176.088 176.600 0.128 0.000 0.960 257 K CA -0.600 55.752 56.287 0.109 0.000 0.872 257 K CB 2.219 34.752 32.500 0.053 0.000 1.079 257 K HN 0.650 nan 8.250 nan 0.000 0.440 258 A N 0.778 123.562 122.820 -0.059 0.000 2.324 258 A HA 0.340 4.649 4.320 -0.018 0.000 0.330 258 A C 0.846 178.160 177.584 -0.451 0.000 1.165 258 A CA -0.428 51.405 52.037 -0.340 0.000 0.813 258 A CB 0.687 19.274 19.000 -0.688 0.000 1.197 258 A HN 0.725 nan 8.150 nan 0.000 0.484 259 S N 0.665 116.014 115.700 -0.585 0.000 2.558 259 S HA 0.266 4.725 4.470 -0.018 0.000 0.217 259 S C 0.169 174.774 174.600 0.010 0.000 0.975 259 S CA 0.223 58.132 58.200 -0.485 0.000 0.912 259 S CB -0.728 61.780 63.200 -1.153 0.000 0.776 259 S HN 0.991 nan 8.310 nan 0.000 0.526 260 F N 0.006 119.930 119.950 -0.042 0.000 2.611 260 F HA 0.848 5.364 4.527 -0.019 0.000 0.324 260 F C -0.276 175.504 175.800 -0.033 0.000 1.061 260 F CA -1.654 56.325 58.000 -0.036 0.000 0.954 260 F CB 1.088 39.984 39.000 -0.173 0.000 1.301 260 F HN -0.295 nan 8.300 nan 0.000 0.482 261 K N 0.000 120.299 120.400 -0.168 0.000 2.780 261 K HA 0.000 4.309 4.320 -0.018 0.000 0.191 261 K CA 0.000 56.112 56.287 -0.292 0.000 0.838 261 K CB 0.000 32.193 32.500 -0.511 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543