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 2cbb_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 0.000 175.404 175.328 0.127 0.000 0.993 3 H CA 0.000 56.056 56.048 0.013 0.000 1.023 3 H CB 0.000 29.756 29.762 -0.010 0.000 1.292 4 H N 1.612 120.453 119.070 -0.381 0.000 2.505 4 H HA 0.189 4.715 4.556 -0.051 0.000 0.351 4 H C -0.094 175.173 175.328 -0.102 0.000 1.151 4 H CA -0.134 55.763 56.048 -0.252 0.000 1.339 4 H CB 0.167 29.780 29.762 -0.249 0.000 1.483 4 H HN 0.501 nan 8.280 nan 0.000 0.558 5 W N 2.473 123.665 121.300 -0.180 0.000 2.137 5 W HA 0.482 5.136 4.660 -0.010 0.000 0.344 5 W C -0.411 175.992 176.519 -0.194 0.000 1.286 5 W CA -0.123 57.089 57.345 -0.222 0.000 1.240 5 W CB -0.075 28.980 29.460 -0.674 0.000 1.141 5 W HN 0.648 nan 8.180 nan 0.000 0.579 6 G N 1.247 110.136 108.800 0.149 0.000 2.529 6 G HA2 0.331 4.261 3.960 -0.049 0.000 0.238 6 G HA3 0.331 4.261 3.960 -0.049 0.000 0.238 6 G C -1.798 173.037 174.900 -0.109 0.000 1.207 6 G CA -0.718 44.270 45.100 -0.187 0.000 0.928 6 G HN 0.471 nan 8.290 nan 0.000 0.495 7 Y N 0.985 121.253 120.300 -0.055 0.000 2.682 7 Y HA 0.475 4.988 4.550 -0.062 0.000 0.251 7 Y C 1.534 177.374 175.900 -0.101 0.000 1.172 7 Y CA -0.183 57.897 58.100 -0.033 0.000 1.186 7 Y CB 0.956 39.389 38.460 -0.044 0.000 1.216 7 Y HN 0.652 nan 8.280 nan 0.000 0.540 8 G N 0.173 108.972 108.800 -0.001 0.000 2.588 8 G HA2 0.128 4.059 3.960 -0.049 0.000 0.281 8 G HA3 0.128 4.059 3.960 -0.049 0.000 0.281 8 G C 0.868 175.760 174.900 -0.013 0.000 1.236 8 G CA -0.334 44.767 45.100 0.002 0.000 0.969 8 G HN 0.133 nan 8.290 nan 0.000 0.504 9 K N -1.021 119.342 120.400 -0.061 0.000 2.147 9 K HA -0.092 4.199 4.320 -0.049 0.000 0.205 9 K C 1.908 178.344 176.600 -0.273 0.000 1.049 9 K CA 1.755 57.929 56.287 -0.187 0.000 0.936 9 K CB -0.360 31.948 32.500 -0.319 0.000 0.722 9 K HN 0.649 nan 8.250 nan 0.000 0.446 10 H N -1.198 117.855 119.070 -0.029 0.000 2.563 10 H HA 0.151 4.677 4.556 -0.051 0.000 0.264 10 H C 0.164 175.214 175.328 -0.463 0.000 0.957 10 H CA 0.795 56.722 56.048 -0.201 0.000 1.173 10 H CB 0.282 29.979 29.762 -0.109 0.000 1.420 10 H HN 0.393 nan 8.280 nan 0.000 0.551 11 N N -0.582 118.057 118.700 -0.103 0.000 2.232 11 N HA 0.093 4.804 4.740 -0.049 0.000 0.240 11 N C 0.561 176.230 175.510 0.265 0.000 1.307 11 N CA 0.152 53.222 53.050 0.033 0.000 0.859 11 N CB -0.094 38.448 38.487 0.092 0.000 1.260 11 N HN 0.131 nan 8.380 nan 0.000 0.501 12 G N 1.308 110.219 108.800 0.184 0.000 2.653 12 G HA2 0.305 4.236 3.960 -0.049 0.000 0.265 12 G HA3 0.305 4.236 3.960 -0.049 0.000 0.265 12 G C -1.458 173.158 174.900 -0.474 0.000 1.237 12 G CA -1.067 44.026 45.100 -0.012 0.000 0.946 12 G HN -0.075 nan 8.290 nan 0.000 0.522 13 P HA -0.130 nan 4.420 nan 0.000 0.217 13 P C 1.509 178.297 177.300 -0.853 0.000 1.151 13 P CA 1.074 63.129 63.100 -1.742 0.000 0.849 13 P CB 0.242 31.197 31.700 -1.241 0.000 0.787 14 E N -1.873 118.053 120.200 -0.456 0.000 2.472 14 E HA -0.144 4.177 4.350 -0.049 0.000 0.200 14 E C 1.560 178.042 176.600 -0.196 0.000 1.046 14 E CA 0.851 57.075 56.400 -0.294 0.000 0.871 14 E CB -0.591 28.926 29.700 -0.304 0.000 0.806 14 E HN 0.537 nan 8.360 nan 0.000 0.533 15 H N -2.043 117.021 119.070 -0.009 0.000 2.654 15 H HA 0.008 4.535 4.556 -0.047 0.000 0.264 15 H C 1.282 176.732 175.328 0.203 0.000 0.954 15 H CA 0.018 56.137 56.048 0.118 0.000 1.199 15 H CB 0.162 30.006 29.762 0.136 0.000 1.446 15 H HN 0.215 nan 8.280 nan 0.000 0.516 16 W N 1.936 123.346 121.300 0.184 0.000 2.331 16 W HA -0.178 4.454 4.660 -0.047 0.000 0.291 16 W C 2.401 179.011 176.519 0.152 0.000 1.214 16 W CA 1.448 58.891 57.345 0.163 0.000 1.228 16 W CB -1.354 28.134 29.460 0.048 0.000 1.135 16 W HN 0.589 nan 8.180 nan 0.000 0.537 17 H N -0.718 118.530 119.070 0.297 0.000 2.457 17 H HA -0.042 4.485 4.556 -0.048 0.000 0.297 17 H C 1.848 177.252 175.328 0.126 0.000 1.092 17 H CA 1.885 58.043 56.048 0.183 0.000 1.309 17 H CB -0.669 29.152 29.762 0.098 0.000 1.382 17 H HN 0.038 nan 8.280 nan 0.000 0.535 18 K N -0.011 120.066 120.400 -0.539 0.000 2.097 18 K HA -0.103 4.188 4.320 -0.049 0.000 0.205 18 K C 1.115 177.605 176.600 -0.183 0.000 1.050 18 K CA 1.444 57.527 56.287 -0.340 0.000 0.938 18 K CB 0.173 32.503 32.500 -0.283 0.000 0.718 18 K HN 0.444 nan 8.250 nan 0.000 0.442 19 D N -0.935 119.353 120.400 -0.187 0.000 2.355 19 D HA 0.041 4.652 4.640 -0.049 0.000 0.206 19 D C -0.352 175.438 176.300 -0.849 0.000 1.010 19 D CA 0.645 54.348 54.000 -0.495 0.000 0.875 19 D CB 0.511 40.981 40.800 -0.549 0.000 0.966 19 D HN 0.013 nan 8.370 nan 0.000 0.512 20 F N 0.763 120.721 119.950 0.015 0.000 2.686 20 F HA 0.282 4.778 4.527 -0.050 0.000 0.365 20 F C -1.775 174.054 175.800 0.048 0.000 1.196 20 F CA -1.968 56.031 58.000 -0.003 0.000 1.198 20 F CB 1.858 40.810 39.000 -0.079 0.000 1.454 20 F HN -0.238 nan 8.300 nan 0.000 0.539 21 P HA -0.163 nan 4.420 nan 0.000 0.221 21 P C 1.928 179.312 177.300 0.140 0.000 1.145 21 P CA 1.216 64.397 63.100 0.135 0.000 0.795 21 P CB 0.592 32.339 31.700 0.078 0.000 0.775 22 I N -0.732 119.921 120.570 0.139 0.000 2.850 22 I HA -0.184 3.957 4.170 -0.049 0.000 0.266 22 I C 1.911 178.099 176.117 0.119 0.000 1.257 22 I CA 0.518 61.883 61.300 0.108 0.000 1.465 22 I CB -0.194 37.859 38.000 0.088 0.000 1.091 22 I HN -0.116 nan 8.210 nan 0.000 0.467 23 A N 0.337 123.258 122.820 0.169 0.000 2.024 23 A HA -0.204 4.087 4.320 -0.049 0.000 0.220 23 A C 1.997 179.649 177.584 0.113 0.000 1.164 23 A CA 1.374 53.516 52.037 0.174 0.000 0.643 23 A CB -0.292 18.870 19.000 0.271 0.000 0.806 23 A HN 0.432 nan 8.150 nan 0.000 0.451 24 K N 0.005 120.461 120.400 0.095 0.000 2.493 24 K HA 0.211 4.502 4.320 -0.049 0.000 0.207 24 K C 0.874 177.499 176.600 0.043 0.000 1.033 24 K CA 0.088 56.401 56.287 0.042 0.000 1.161 24 K CB 0.423 32.935 32.500 0.020 0.000 0.873 24 K HN 0.408 nan 8.250 nan 0.000 0.491 25 G N 0.870 109.705 108.800 0.058 0.000 2.683 25 G HA2 -0.047 3.884 3.960 -0.049 0.000 0.260 25 G HA3 -0.047 3.884 3.960 -0.049 0.000 0.260 25 G C 0.559 175.489 174.900 0.049 0.000 1.238 25 G CA -0.324 44.808 45.100 0.054 0.000 0.934 25 G HN 0.122 nan 8.290 nan 0.000 0.534 26 E N -0.683 119.548 120.200 0.051 0.000 2.478 26 E HA -0.015 4.306 4.350 -0.049 0.000 0.194 26 E C 1.399 178.042 176.600 0.073 0.000 1.045 26 E CA 0.273 56.704 56.400 0.052 0.000 0.868 26 E CB 0.324 30.052 29.700 0.047 0.000 0.885 26 E HN 0.653 nan 8.360 nan 0.000 0.505 27 R N 0.356 120.910 120.500 0.089 0.000 2.718 27 R HA 0.233 4.544 4.340 -0.049 0.000 0.307 27 R C -0.142 176.252 176.300 0.157 0.000 1.244 27 R CA -0.397 55.782 56.100 0.131 0.000 1.348 27 R CB 0.329 30.707 30.300 0.129 0.000 1.304 27 R HN -0.246 nan 8.270 nan 0.000 0.663 28 Q N 0.751 120.629 119.800 0.130 0.000 2.260 28 Q HA 0.425 4.736 4.340 -0.049 0.000 0.242 28 Q C -0.494 175.597 176.000 0.151 0.000 0.932 28 Q CA -0.267 55.614 55.803 0.130 0.000 0.891 28 Q CB 2.158 30.947 28.738 0.085 0.000 1.222 28 Q HN 0.361 nan 8.270 nan 0.000 0.453 29 S N 1.779 117.562 115.700 0.138 0.000 2.600 29 S HA 0.655 5.096 4.470 -0.049 0.000 0.300 29 S C -2.350 172.215 174.600 -0.060 0.000 1.087 29 S CA -1.119 57.106 58.200 0.042 0.000 0.965 29 S CB 2.087 65.296 63.200 0.014 0.000 1.089 29 S HN 0.455 nan 8.310 nan 0.000 0.496 30 P HA 0.473 nan 4.420 nan 0.000 0.279 30 P C -0.924 176.190 177.300 -0.310 0.000 1.282 30 P CA -0.392 62.349 63.100 -0.598 0.000 0.788 30 P CB 0.588 31.759 31.700 -0.881 0.000 1.139 31 V N -4.317 115.410 119.914 -0.311 0.000 3.160 31 V HA 0.559 4.650 4.120 -0.049 0.000 0.310 31 V C -0.810 175.197 176.094 -0.145 0.000 1.181 31 V CA -1.086 61.081 62.300 -0.222 0.000 1.047 31 V CB 1.428 33.023 31.823 -0.380 0.000 1.068 31 V HN 0.431 nan 8.190 nan 0.000 0.441 32 D N 0.695 121.008 120.400 -0.145 0.000 2.264 32 D HA 0.448 5.059 4.640 -0.049 0.000 0.250 32 D C -0.420 175.764 176.300 -0.193 0.000 1.113 32 D CA -0.126 53.798 54.000 -0.126 0.000 0.871 32 D CB 0.935 41.672 40.800 -0.106 0.000 1.167 32 D HN 0.637 nan 8.370 nan 0.000 0.447 33 I N 3.485 123.913 120.570 -0.237 0.000 2.291 33 I HA 0.111 4.252 4.170 -0.049 0.000 0.292 33 I C 0.025 175.941 176.117 -0.335 0.000 1.064 33 I CA -0.549 60.511 61.300 -0.400 0.000 1.269 33 I CB 0.878 38.456 38.000 -0.702 0.000 1.418 33 I HN 0.369 nan 8.210 nan 0.000 0.485 34 D N 5.189 125.444 120.400 -0.242 0.000 2.352 34 D HA 0.014 4.625 4.640 -0.049 0.000 0.245 34 D C 1.442 177.646 176.300 -0.161 0.000 1.224 34 D CA -0.212 53.703 54.000 -0.141 0.000 0.879 34 D CB 1.214 41.972 40.800 -0.071 0.000 1.057 34 D HN 0.653 nan 8.370 nan 0.000 0.491 35 T N 1.291 115.723 114.554 -0.202 0.000 2.881 35 T HA -0.174 4.146 4.350 -0.049 0.000 0.270 35 T C 1.349 175.925 174.700 -0.207 0.000 1.068 35 T CA 1.009 63.002 62.100 -0.177 0.000 1.131 35 T CB -0.246 68.540 68.868 -0.137 0.000 0.871 35 T HN 0.490 nan 8.240 nan 0.000 0.479 36 H N -0.048 119.043 119.070 0.034 0.000 2.551 36 H HA 0.245 4.772 4.556 -0.048 0.000 0.266 36 H C 1.552 176.891 175.328 0.018 0.000 0.964 36 H CA 0.894 56.961 56.048 0.031 0.000 1.180 36 H CB 0.278 30.050 29.762 0.017 0.000 1.408 36 H HN 0.401 nan 8.280 nan 0.000 0.563 37 T N 0.059 114.662 114.554 0.082 0.000 3.001 37 T HA 0.285 4.605 4.350 -0.049 0.000 0.251 37 T C 0.940 175.657 174.700 0.028 0.000 1.040 37 T CA 0.010 62.138 62.100 0.047 0.000 0.985 37 T CB 0.195 69.079 68.868 0.026 0.000 1.011 37 T HN 0.306 nan 8.240 nan 0.000 0.509 38 A N 2.079 124.913 122.820 0.024 0.000 2.477 38 A HA 0.415 4.706 4.320 -0.049 0.000 0.246 38 A C 0.403 178.021 177.584 0.058 0.000 1.078 38 A CA 0.060 52.128 52.037 0.052 0.000 0.770 38 A CB 0.241 19.319 19.000 0.130 0.000 1.011 38 A HN 0.011 nan 8.150 nan 0.000 0.494 39 K N 2.149 122.581 120.400 0.053 0.000 2.234 39 K HA 0.182 4.473 4.320 -0.049 0.000 0.277 39 K C -1.008 175.605 176.600 0.022 0.000 1.038 39 K CA -0.378 55.931 56.287 0.038 0.000 0.888 39 K CB 0.647 33.159 32.500 0.020 0.000 1.091 39 K HN 0.659 nan 8.250 nan 0.000 0.467 40 Y N 3.178 123.418 120.300 -0.100 0.000 2.526 40 Y HA 0.035 4.555 4.550 -0.049 0.000 0.330 40 Y C -0.267 175.574 175.900 -0.098 0.000 1.156 40 Y CA -0.173 57.832 58.100 -0.158 0.000 1.419 40 Y CB 0.481 38.846 38.460 -0.158 0.000 1.250 40 Y HN 0.471 nan 8.280 nan 0.000 0.540 41 D N 8.870 128.854 120.400 -0.694 0.000 2.462 41 D HA 0.286 4.896 4.640 -0.049 0.000 0.245 41 D C -2.251 173.594 176.300 -0.760 0.000 1.122 41 D CA -2.485 51.178 54.000 -0.562 0.000 0.864 41 D CB 1.764 42.417 40.800 -0.245 0.000 1.098 41 D HN 0.377 nan 8.370 nan 0.000 0.541 42 P HA -0.062 nan 4.420 nan 0.000 0.237 42 P C 0.923 178.092 177.300 -0.218 0.000 1.178 42 P CA 0.433 63.231 63.100 -0.503 0.000 0.766 42 P CB 0.191 31.725 31.700 -0.277 0.000 0.876 43 S N -1.297 114.289 115.700 -0.190 0.000 2.558 43 S HA 0.071 4.512 4.470 -0.049 0.000 0.217 43 S C 0.833 175.395 174.600 -0.062 0.000 0.975 43 S CA -0.297 57.846 58.200 -0.094 0.000 0.912 43 S CB -0.944 62.213 63.200 -0.072 0.000 0.776 43 S HN 0.034 nan 8.310 nan 0.000 0.526 44 L N 2.351 123.523 121.223 -0.085 0.000 2.380 44 L HA 0.330 4.641 4.340 -0.049 0.000 0.273 44 L C 0.353 177.239 176.870 0.028 0.000 1.138 44 L CA -0.327 54.511 54.840 -0.002 0.000 0.832 44 L CB 0.793 42.851 42.059 -0.002 0.000 1.124 44 L HN 0.157 nan 8.230 nan 0.000 0.454 45 K N 3.692 124.133 120.400 0.068 0.000 2.090 45 K HA 0.407 4.698 4.320 -0.049 0.000 0.250 45 K C -2.336 174.344 176.600 0.134 0.000 1.004 45 K CA -1.713 54.612 56.287 0.064 0.000 0.919 45 K CB 0.343 32.862 32.500 0.031 0.000 1.045 45 K HN 0.272 nan 8.250 nan 0.000 0.471 46 P HA 0.051 nan 4.420 nan 0.000 0.272 46 P C -0.497 176.838 177.300 0.058 0.000 1.223 46 P CA -0.120 63.049 63.100 0.116 0.000 0.784 46 P CB 0.453 32.181 31.700 0.046 0.000 0.923 47 L N 1.071 122.316 121.223 0.036 0.000 2.464 47 L HA 0.258 4.569 4.340 -0.049 0.000 0.264 47 L C 0.878 177.676 176.870 -0.119 0.000 1.199 47 L CA 0.301 55.066 54.840 -0.125 0.000 0.818 47 L CB 0.484 42.416 42.059 -0.211 0.000 1.102 47 L HN 0.373 nan 8.230 nan 0.000 0.473 48 S N 1.537 117.142 115.700 -0.160 0.000 2.707 48 S HA 0.486 4.926 4.470 -0.049 0.000 0.312 48 S C -0.856 173.609 174.600 -0.225 0.000 1.116 48 S CA -0.647 57.462 58.200 -0.152 0.000 1.078 48 S CB 0.946 64.079 63.200 -0.111 0.000 0.997 48 S HN 0.257 nan 8.310 nan 0.000 0.477 49 V N 5.183 124.931 119.914 -0.276 0.000 2.328 49 V HA 0.462 4.553 4.120 -0.049 0.000 0.278 49 V C -0.194 175.662 176.094 -0.396 0.000 1.021 49 V CA -0.543 61.473 62.300 -0.473 0.000 0.838 49 V CB 1.273 32.736 31.823 -0.599 0.000 0.999 49 V HN 0.887 nan 8.190 nan 0.000 0.447 50 S N 5.362 120.897 115.700 -0.275 0.000 2.577 50 S HA 0.478 4.919 4.470 -0.049 0.000 0.294 50 S C -0.342 174.320 174.600 0.104 0.000 1.161 50 S CA -0.418 57.728 58.200 -0.088 0.000 1.143 50 S CB 0.296 63.478 63.200 -0.031 0.000 0.991 50 S HN 0.641 nan 8.310 nan 0.000 0.475 51 Y N 1.791 122.073 120.300 -0.030 0.000 2.612 51 Y HA 0.135 4.657 4.550 -0.046 0.000 0.250 51 Y C 1.627 177.520 175.900 -0.011 0.000 1.175 51 Y CA -1.520 56.563 58.100 -0.029 0.000 1.205 51 Y CB -0.190 38.246 38.460 -0.041 0.000 1.201 51 Y HN 0.587 nan 8.280 nan 0.000 0.532 52 D N -0.740 119.739 120.400 0.131 0.000 2.219 52 D HA -0.156 4.455 4.640 -0.049 0.000 0.205 52 D C 0.920 177.262 176.300 0.069 0.000 0.970 52 D CA 1.037 55.082 54.000 0.076 0.000 0.851 52 D CB 0.028 40.852 40.800 0.040 0.000 0.943 52 D HN 0.284 nan 8.370 nan 0.000 0.488 53 Q N 0.333 120.179 119.800 0.077 0.000 2.220 53 Q HA 0.334 4.645 4.340 -0.049 0.000 0.205 53 Q C 0.292 176.346 176.000 0.090 0.000 0.865 53 Q CA -0.209 55.635 55.803 0.068 0.000 0.960 53 Q CB 0.917 29.688 28.738 0.055 0.000 1.097 53 Q HN 0.292 nan 8.270 nan 0.000 0.493 54 A N 1.325 124.209 122.820 0.105 0.000 2.540 54 A HA 0.167 4.458 4.320 -0.049 0.000 0.239 54 A C 0.095 177.815 177.584 0.227 0.000 1.061 54 A CA 0.597 52.722 52.037 0.148 0.000 0.758 54 A CB 0.204 19.245 19.000 0.068 0.000 0.991 54 A HN 0.081 nan 8.150 nan 0.000 0.502 55 T N 2.723 117.462 114.554 0.308 0.000 2.912 55 T HA 0.449 4.769 4.350 -0.049 0.000 0.326 55 T C 0.239 175.035 174.700 0.160 0.000 1.080 55 T CA -0.074 62.148 62.100 0.202 0.000 1.000 55 T CB 0.491 69.430 68.868 0.120 0.000 1.008 55 T HN 0.911 nan 8.240 nan 0.000 0.473 56 S N 3.195 118.870 115.700 -0.041 0.000 2.601 56 S HA 0.568 5.009 4.470 -0.049 0.000 0.271 56 S C 0.798 175.259 174.600 -0.231 0.000 1.305 56 S CA -0.865 57.024 58.200 -0.517 0.000 1.022 56 S CB 1.053 63.950 63.200 -0.504 0.000 0.940 56 S HN 0.586 nan 8.310 nan 0.000 0.525 57 L N 0.155 121.233 121.223 -0.241 0.000 2.663 57 L HA 0.485 4.796 4.340 -0.049 0.000 0.218 57 L C 1.068 177.910 176.870 -0.046 0.000 1.043 57 L CA 0.031 54.811 54.840 -0.100 0.000 0.876 57 L CB 0.287 42.303 42.059 -0.072 0.000 1.263 57 L HN 0.728 nan 8.230 nan 0.000 0.486 58 R N -0.151 120.313 120.500 -0.061 0.000 2.692 58 R HA 0.531 4.842 4.340 -0.049 0.000 0.269 58 R C -2.035 174.213 176.300 -0.087 0.000 1.030 58 R CA -0.560 55.528 56.100 -0.021 0.000 0.882 58 R CB 2.743 33.013 30.300 -0.050 0.000 1.250 58 R HN -0.020 nan 8.270 nan 0.000 0.465 59 I N 3.562 124.060 120.570 -0.120 0.000 2.509 59 I HA 0.520 4.661 4.170 -0.049 0.000 0.293 59 I C -1.789 174.239 176.117 -0.149 0.000 1.020 59 I CA -1.104 60.045 61.300 -0.252 0.000 1.088 59 I CB 1.763 39.421 38.000 -0.570 0.000 1.267 59 I HN 0.601 nan 8.210 nan 0.000 0.430 60 L N 7.676 128.845 121.223 -0.090 0.000 2.422 60 L HA 0.536 4.847 4.340 -0.049 0.000 0.264 60 L C -1.365 175.513 176.870 0.013 0.000 0.984 60 L CA -0.331 54.481 54.840 -0.046 0.000 0.819 60 L CB 1.839 43.875 42.059 -0.039 0.000 1.330 60 L HN 0.612 nan 8.230 nan 0.000 0.410 61 N N 2.627 121.329 118.700 0.003 0.000 2.420 61 N HA 0.175 4.886 4.740 -0.049 0.000 0.249 61 N C -0.227 175.290 175.510 0.011 0.000 1.033 61 N CA -0.195 52.880 53.050 0.040 0.000 0.944 61 N CB 0.681 39.171 38.487 0.005 0.000 1.113 61 N HN 0.786 nan 8.380 nan 0.000 0.502 62 N N 3.103 121.817 118.700 0.023 0.000 2.268 62 N HA 0.157 4.868 4.740 -0.049 0.000 0.204 62 N C 1.054 176.467 175.510 -0.163 0.000 1.124 62 N CA 0.345 53.388 53.050 -0.011 0.000 0.838 62 N CB 0.109 38.635 38.487 0.065 0.000 0.994 62 N HN 0.651 nan 8.380 nan 0.000 0.489 63 G N -0.159 108.539 108.800 -0.170 0.000 2.241 63 G HA2 -0.320 3.610 3.960 -0.049 0.000 0.244 63 G HA3 -0.320 3.610 3.960 -0.049 0.000 0.244 63 G C 0.573 175.229 174.900 -0.407 0.000 0.998 63 G CA 0.529 45.416 45.100 -0.354 0.000 0.621 63 G HN 0.617 nan 8.290 nan 0.000 0.519 64 H N -0.140 119.022 119.070 0.154 0.000 3.457 64 H HA 0.720 5.285 4.556 0.015 0.000 0.255 64 H C 1.039 176.494 175.328 0.211 0.000 1.082 64 H CA 0.958 57.177 56.048 0.286 0.000 1.189 64 H CB 0.861 30.756 29.762 0.222 0.000 1.511 64 H HN 1.080 nan 8.280 nan 0.000 0.527 65 A N 0.524 123.465 122.820 0.202 0.000 2.483 65 A HA 0.526 4.816 4.320 -0.049 0.000 0.306 65 A C -1.828 175.878 177.584 0.203 0.000 1.137 65 A CA -0.846 51.275 52.037 0.141 0.000 0.626 65 A CB 0.387 19.368 19.000 -0.032 0.000 1.352 65 A HN 0.185 nan 8.150 nan 0.000 0.508 66 F N 0.120 120.163 119.950 0.156 0.000 2.495 66 F HA 0.759 5.244 4.527 -0.070 0.000 0.327 66 F C -0.519 175.289 175.800 0.013 0.000 1.103 66 F CA -0.854 57.153 58.000 0.011 0.000 0.949 66 F CB 1.246 40.184 39.000 -0.103 0.000 1.142 66 F HN 0.491 nan 8.300 nan 0.000 0.457 67 N N 2.044 120.775 118.700 0.052 0.000 2.362 67 N HA 0.570 5.281 4.740 -0.049 0.000 0.298 67 N C -1.562 173.840 175.510 -0.181 0.000 1.048 67 N CA -1.021 51.990 53.050 -0.064 0.000 0.858 67 N CB 2.652 41.114 38.487 -0.041 0.000 1.218 67 N HN 0.423 nan 8.380 nan 0.000 0.488 68 V N 2.141 121.785 119.914 -0.449 0.000 2.407 68 V HA 0.200 4.291 4.120 -0.049 0.000 0.278 68 V C -0.001 175.851 176.094 -0.405 0.000 1.037 68 V CA -0.321 61.622 62.300 -0.595 0.000 0.900 68 V CB 1.017 32.181 31.823 -1.099 0.000 0.983 68 V HN 0.663 nan 8.190 nan 0.000 0.459 69 E N 3.679 123.692 120.200 -0.313 0.000 2.202 69 E HA 0.626 4.947 4.350 -0.049 0.000 0.272 69 E C -1.419 174.984 176.600 -0.327 0.000 0.951 69 E CA -0.421 55.881 56.400 -0.163 0.000 0.813 69 E CB 2.084 31.721 29.700 -0.104 0.000 1.151 69 E HN 0.498 nan 8.360 nan 0.000 0.398 70 F N 0.553 120.496 119.950 -0.011 0.000 2.579 70 F HA 0.178 4.677 4.527 -0.048 0.000 0.324 70 F C 0.219 176.042 175.800 0.039 0.000 1.058 70 F CA -1.007 57.007 58.000 0.023 0.000 0.944 70 F CB 1.384 40.393 39.000 0.014 0.000 1.245 70 F HN 0.303 nan 8.300 nan 0.000 0.477 71 D N 1.640 122.174 120.400 0.223 0.000 2.339 71 D HA 0.071 4.682 4.640 -0.049 0.000 0.256 71 D C -0.123 176.295 176.300 0.196 0.000 1.214 71 D CA -0.044 54.053 54.000 0.162 0.000 0.877 71 D CB 0.521 41.393 40.800 0.119 0.000 1.111 71 D HN 0.539 nan 8.370 nan 0.000 0.478 72 D N 1.057 121.586 120.400 0.215 0.000 2.593 72 D HA -0.038 4.572 4.640 -0.049 0.000 0.241 72 D C 0.724 177.188 176.300 0.272 0.000 1.257 72 D CA -0.241 53.916 54.000 0.261 0.000 0.828 72 D CB -0.361 40.708 40.800 0.448 0.000 1.049 72 D HN 0.189 nan 8.370 nan 0.000 0.490 73 S N -1.134 114.678 115.700 0.187 0.000 2.562 73 S HA 0.069 4.510 4.470 -0.049 0.000 0.221 73 S C 0.696 175.371 174.600 0.125 0.000 0.975 73 S CA 0.015 58.313 58.200 0.163 0.000 0.918 73 S CB 0.027 63.296 63.200 0.115 0.000 0.772 73 S HN 0.299 nan 8.310 nan 0.000 0.531 74 Q N -0.170 119.687 119.800 0.096 0.000 2.590 74 Q HA 0.328 4.639 4.340 -0.049 0.000 0.295 74 Q C -1.917 174.096 176.000 0.021 0.000 0.973 74 Q CA -0.931 54.904 55.803 0.052 0.000 0.768 74 Q CB 1.003 29.769 28.738 0.047 0.000 1.479 74 Q HN 0.014 nan 8.270 nan 0.000 0.419 75 D N 1.464 121.861 120.400 -0.005 0.000 2.600 75 D HA 0.078 4.688 4.640 -0.049 0.000 0.226 75 D C 0.170 176.474 176.300 0.005 0.000 1.119 75 D CA 0.525 54.509 54.000 -0.026 0.000 1.051 75 D CB 0.317 41.092 40.800 -0.042 0.000 1.106 75 D HN 0.283 nan 8.370 nan 0.000 0.491 76 K N 0.147 120.563 120.400 0.026 0.000 2.214 76 K HA 0.246 4.537 4.320 -0.049 0.000 0.201 76 K C 0.595 177.233 176.600 0.063 0.000 1.049 76 K CA 0.318 56.634 56.287 0.049 0.000 0.978 76 K CB 0.703 33.245 32.500 0.070 0.000 0.842 76 K HN 0.129 nan 8.250 nan 0.000 0.474 77 A N 1.752 124.606 122.820 0.055 0.000 2.410 77 A HA 0.499 4.790 4.320 -0.049 0.000 0.289 77 A C -0.646 177.038 177.584 0.166 0.000 1.200 77 A CA -0.681 51.425 52.037 0.116 0.000 0.751 77 A CB 0.710 19.642 19.000 -0.114 0.000 1.161 77 A HN 0.019 nan 8.150 nan 0.000 0.459 78 V N 0.467 120.501 119.914 0.200 0.000 3.040 78 V HA 0.920 5.011 4.120 -0.049 0.000 0.312 78 V C -1.045 175.080 176.094 0.051 0.000 1.115 78 V CA -1.037 61.340 62.300 0.127 0.000 0.998 78 V CB 1.745 33.576 31.823 0.014 0.000 1.042 78 V HN 0.989 nan 8.190 nan 0.000 0.433 79 L N 3.080 124.282 121.223 -0.035 0.000 2.362 79 L HA 0.894 5.204 4.340 -0.049 0.000 0.275 79 L C -0.357 176.422 176.870 -0.151 0.000 0.998 79 L CA 0.001 54.694 54.840 -0.245 0.000 0.820 79 L CB 1.467 43.139 42.059 -0.646 0.000 1.270 79 L HN 1.125 nan 8.230 nan 0.000 0.415 80 K N 3.109 123.409 120.400 -0.167 0.000 2.507 80 K HA 0.938 5.229 4.320 -0.049 0.000 0.284 80 K C -0.147 176.373 176.600 -0.134 0.000 1.038 80 K CA -0.533 55.695 56.287 -0.100 0.000 0.903 80 K CB 1.016 33.490 32.500 -0.044 0.000 1.531 80 K HN 1.046 nan 8.250 nan 0.000 0.430 81 G N -0.508 108.237 108.800 -0.092 0.000 2.584 81 G HA2 0.179 4.110 3.960 -0.049 0.000 0.229 81 G HA3 0.179 4.110 3.960 -0.049 0.000 0.229 81 G C 0.586 175.417 174.900 -0.114 0.000 1.320 81 G CA 0.405 45.455 45.100 -0.083 0.000 0.891 81 G HN 1.854 nan 8.290 nan 0.000 0.573 82 G N -0.776 107.982 108.800 -0.070 0.000 2.596 82 G HA2 -0.022 3.908 3.960 -0.049 0.000 0.295 82 G HA3 -0.022 3.908 3.960 -0.049 0.000 0.295 82 G C -0.482 174.414 174.900 -0.006 0.000 1.240 82 G CA 1.574 46.637 45.100 -0.062 0.000 0.985 82 G HN 1.579 nan 8.290 nan 0.000 0.555 83 P HA 0.282 nan 4.420 nan 0.000 0.257 83 P C 0.619 177.889 177.300 -0.051 0.000 1.281 83 P CA 0.201 63.297 63.100 -0.007 0.000 0.826 83 P CB 0.006 31.715 31.700 0.014 0.000 1.237 84 L N 0.410 121.572 121.223 -0.101 0.000 2.399 84 L HA 0.371 4.681 4.340 -0.049 0.000 0.266 84 L C 0.235 177.120 176.870 0.025 0.000 1.114 84 L CA -0.462 54.337 54.840 -0.070 0.000 0.804 84 L CB 0.515 42.453 42.059 -0.203 0.000 1.146 84 L HN -0.237 nan 8.230 nan 0.000 0.451 85 D N 1.994 122.455 120.400 0.102 0.000 2.344 85 D HA 0.577 5.188 4.640 -0.049 0.000 0.239 85 D C 0.343 176.700 176.300 0.095 0.000 1.064 85 D CA 0.273 54.315 54.000 0.070 0.000 0.829 85 D CB 1.880 42.708 40.800 0.046 0.000 1.129 85 D HN 0.777 nan 8.370 nan 0.000 0.506 86 G N 1.769 110.589 108.800 0.034 0.000 2.655 86 G HA2 -0.108 3.823 3.960 -0.049 0.000 0.680 86 G HA3 -0.108 3.823 3.960 -0.049 0.000 0.680 86 G C -0.642 174.270 174.900 0.019 0.000 1.302 86 G CA -0.942 44.139 45.100 -0.032 0.000 0.872 86 G HN 0.432 nan 8.290 nan 0.000 0.540 87 T N 0.715 115.205 114.554 -0.107 0.000 2.794 87 T HA 0.628 4.948 4.350 -0.049 0.000 0.280 87 T C -1.036 173.532 174.700 -0.220 0.000 0.987 87 T CA -0.015 62.035 62.100 -0.082 0.000 0.993 87 T CB 1.282 70.075 68.868 -0.125 0.000 0.939 87 T HN 0.501 nan 8.240 nan 0.000 0.449 88 Y N 1.699 121.894 120.300 -0.176 0.000 2.341 88 Y HA 0.470 4.990 4.550 -0.050 0.000 0.338 88 Y C 0.780 176.576 175.900 -0.173 0.000 0.965 88 Y CA -1.041 56.949 58.100 -0.184 0.000 1.108 88 Y CB 1.343 39.726 38.460 -0.128 0.000 1.180 88 Y HN 0.356 nan 8.280 nan 0.000 0.458 89 R N 2.670 122.991 120.500 -0.298 0.000 2.368 89 R HA 0.389 4.700 4.340 -0.049 0.000 0.302 89 R C -0.989 175.248 176.300 -0.105 0.000 1.002 89 R CA -1.178 54.764 56.100 -0.264 0.000 0.929 89 R CB 1.344 31.289 30.300 -0.592 0.000 1.073 89 R HN 0.534 nan 8.270 nan 0.000 0.464 90 L N 4.011 125.213 121.223 -0.035 0.000 2.455 90 L HA 0.085 4.396 4.340 -0.049 0.000 0.272 90 L C 0.580 177.410 176.870 -0.067 0.000 1.174 90 L CA 0.815 55.480 54.840 -0.292 0.000 0.869 90 L CB 0.511 42.255 42.059 -0.524 0.000 1.130 90 L HN 0.797 nan 8.230 nan 0.000 0.474 91 I N 2.336 122.925 120.570 0.032 0.000 3.300 91 I HA 0.170 4.311 4.170 -0.049 0.000 0.279 91 I C -0.264 175.958 176.117 0.175 0.000 1.172 91 I CA 0.070 61.482 61.300 0.186 0.000 1.431 91 I CB 0.297 38.448 38.000 0.252 0.000 1.240 91 I HN 0.898 nan 8.210 nan 0.000 0.453 92 Q N 0.346 120.217 119.800 0.119 0.000 2.633 92 Q HA 0.401 4.712 4.340 -0.049 0.000 0.289 92 Q C -1.228 174.883 176.000 0.185 0.000 0.940 92 Q CA -0.799 55.113 55.803 0.181 0.000 0.785 92 Q CB 1.377 30.151 28.738 0.060 0.000 1.467 92 Q HN 0.174 nan 8.270 nan 0.000 0.401 93 F N -1.360 118.673 119.950 0.137 0.000 2.603 93 F HA 0.929 5.431 4.527 -0.042 0.000 0.317 93 F C -0.769 174.978 175.800 -0.088 0.000 1.066 93 F CA -0.644 57.320 58.000 -0.061 0.000 0.941 93 F CB 1.982 40.914 39.000 -0.113 0.000 1.291 93 F HN 0.856 nan 8.300 nan 0.000 0.472 94 H N -0.599 118.518 119.070 0.079 0.000 2.981 94 H HA 0.595 5.125 4.556 -0.043 0.000 0.327 94 H C -2.293 172.852 175.328 -0.306 0.000 1.342 94 H CA -1.094 54.852 56.048 -0.169 0.000 1.123 94 H CB 1.672 31.350 29.762 -0.141 0.000 1.851 94 H HN 0.656 nan 8.280 nan 0.000 0.531 95 F N -0.075 119.796 119.950 -0.131 0.000 2.618 95 F HA 0.486 4.980 4.527 -0.056 0.000 0.332 95 F C 0.311 176.109 175.800 -0.003 0.000 1.061 95 F CA -0.638 57.388 58.000 0.044 0.000 0.974 95 F CB 1.701 40.814 39.000 0.187 0.000 1.310 95 F HN 0.415 nan 8.300 nan 0.000 0.491 96 H N -0.009 119.382 119.070 0.535 0.000 2.589 96 H HA 0.347 4.877 4.556 -0.043 0.000 0.351 96 H C -1.493 174.149 175.328 0.522 0.000 1.074 96 H CA -0.868 55.373 56.048 0.322 0.000 1.203 96 H CB 2.068 31.980 29.762 0.249 0.000 1.558 96 H HN 0.802 nan 8.280 nan 0.000 0.522 97 W N 1.673 123.224 121.300 0.418 0.000 3.042 97 W HA 0.684 5.303 4.660 -0.068 0.000 0.342 97 W C -0.922 175.826 176.519 0.381 0.000 1.240 97 W CA -1.321 56.242 57.345 0.364 0.000 1.166 97 W CB 0.543 30.246 29.460 0.406 0.000 1.469 97 W HN 0.689 nan 8.180 nan 0.000 0.579 98 G N -0.236 108.872 108.800 0.514 0.000 2.667 98 G HA2 0.431 4.362 3.960 -0.049 0.000 0.310 98 G HA3 0.431 4.362 3.960 -0.049 0.000 0.310 98 G C 0.237 175.377 174.900 0.399 0.000 1.259 98 G CA -0.427 44.924 45.100 0.419 0.000 1.019 98 G HN 0.953 nan 8.290 nan 0.000 0.496 99 S N -1.359 114.530 115.700 0.315 0.000 2.470 99 S HA 0.239 4.680 4.470 -0.049 0.000 0.225 99 S C 0.694 175.406 174.600 0.186 0.000 1.006 99 S CA 0.206 58.550 58.200 0.240 0.000 0.934 99 S CB -0.326 62.994 63.200 0.199 0.000 0.778 99 S HN 0.316 nan 8.310 nan 0.000 0.517 100 L N 0.728 122.053 121.223 0.171 0.000 2.350 100 L HA 0.504 4.814 4.340 -0.049 0.000 0.260 100 L C 0.001 176.928 176.870 0.095 0.000 1.015 100 L CA -0.924 53.985 54.840 0.114 0.000 0.821 100 L CB 1.453 43.569 42.059 0.094 0.000 1.370 100 L HN -0.197 nan 8.230 nan 0.000 0.416 101 D N 1.235 121.672 120.400 0.060 0.000 2.263 101 D HA -0.087 4.524 4.640 -0.049 0.000 0.208 101 D C 1.700 178.010 176.300 0.016 0.000 0.971 101 D CA 1.268 55.293 54.000 0.042 0.000 0.867 101 D CB 0.073 40.887 40.800 0.023 0.000 0.929 101 D HN 0.818 nan 8.370 nan 0.000 0.492 102 G N -0.066 108.735 108.800 0.003 0.000 3.026 102 G HA2 -0.000 3.931 3.960 -0.049 0.000 0.208 102 G HA3 -0.000 3.931 3.960 -0.049 0.000 0.208 102 G C 0.443 175.294 174.900 -0.082 0.000 1.169 102 G CA -0.049 45.025 45.100 -0.044 0.000 0.788 102 G HN 0.354 nan 8.290 nan 0.000 0.533 103 Q N -3.289 116.472 119.800 -0.064 0.000 2.534 103 Q HA 0.606 4.917 4.340 -0.049 0.000 0.290 103 Q C 0.076 175.954 176.000 -0.203 0.000 0.991 103 Q CA -0.502 55.171 55.803 -0.217 0.000 0.783 103 Q CB 1.481 30.129 28.738 -0.151 0.000 1.470 103 Q HN 0.360 nan 8.270 nan 0.000 0.406 104 G N 0.545 108.981 108.800 -0.606 0.000 3.505 104 G HA2 -0.152 3.779 3.960 -0.049 0.000 0.210 104 G HA3 -0.152 3.779 3.960 -0.049 0.000 0.210 104 G C 0.084 174.845 174.900 -0.232 0.000 1.047 104 G CA 0.116 45.027 45.100 -0.314 0.000 0.884 104 G HN 1.117 nan 8.290 nan 0.000 0.434 105 S N 0.425 116.036 115.700 -0.148 0.000 2.600 105 S HA 0.598 5.039 4.470 -0.049 0.000 0.265 105 S C 0.815 175.409 174.600 -0.011 0.000 1.325 105 S CA 0.645 58.922 58.200 0.127 0.000 1.002 105 S CB 2.070 65.513 63.200 0.404 0.000 0.921 105 S HN 0.366 nan 8.310 nan 0.000 0.554 106 E N 0.347 120.633 120.200 0.143 0.000 2.110 106 E HA 0.057 4.378 4.350 -0.049 0.000 0.193 106 E C -0.088 176.482 176.600 -0.051 0.000 0.950 106 E CA 0.353 56.781 56.400 0.046 0.000 0.840 106 E CB -0.153 29.520 29.700 -0.045 0.000 0.809 106 E HN 0.763 nan 8.360 nan 0.000 0.465 107 H N 0.657 119.833 119.070 0.177 0.000 2.679 107 H HA 0.133 4.660 4.556 -0.049 0.000 0.369 107 H C 0.132 175.609 175.328 0.249 0.000 1.178 107 H CA 0.518 56.676 56.048 0.184 0.000 1.419 107 H CB 0.928 30.843 29.762 0.255 0.000 1.458 107 H HN 0.030 nan 8.280 nan 0.000 0.605 108 T N -1.295 113.371 114.554 0.186 0.000 2.901 108 T HA 0.610 4.931 4.350 -0.049 0.000 0.293 108 T C -0.931 173.731 174.700 -0.062 0.000 1.084 108 T CA -1.021 61.080 62.100 0.001 0.000 1.008 108 T CB 1.231 70.053 68.868 -0.078 0.000 1.170 108 T HN 0.274 nan 8.240 nan 0.000 0.509 109 V N 2.289 122.111 119.914 -0.152 0.000 2.349 109 V HA 0.362 4.453 4.120 -0.049 0.000 0.284 109 V C -0.585 175.421 176.094 -0.148 0.000 1.014 109 V CA -0.642 61.550 62.300 -0.180 0.000 0.826 109 V CB 0.701 32.453 31.823 -0.118 0.000 1.009 109 V HN 1.116 nan 8.190 nan 0.000 0.431 110 D N 4.818 125.133 120.400 -0.142 0.000 2.689 110 D HA -0.172 4.439 4.640 -0.049 0.000 0.237 110 D C 1.021 177.268 176.300 -0.088 0.000 1.148 110 D CA 0.865 54.813 54.000 -0.087 0.000 0.656 110 D CB -0.437 40.335 40.800 -0.047 0.000 1.050 110 D HN 0.825 nan 8.370 nan 0.000 0.426 111 K N -2.634 117.704 120.400 -0.102 0.000 3.472 111 K HA -0.265 4.026 4.320 -0.049 0.000 0.315 111 K C 0.538 177.054 176.600 -0.140 0.000 1.320 111 K CA 1.167 57.393 56.287 -0.102 0.000 0.962 111 K CB -1.239 31.217 32.500 -0.074 0.000 1.251 111 K HN 0.556 nan 8.250 nan 0.000 0.443 112 K N 2.244 122.532 120.400 -0.186 0.000 2.297 112 K HA 0.145 4.436 4.320 -0.049 0.000 0.286 112 K C -0.272 176.111 176.600 -0.362 0.000 1.053 112 K CA 0.027 56.141 56.287 -0.288 0.000 0.940 112 K CB 0.563 32.844 32.500 -0.365 0.000 1.019 112 K HN -0.008 nan 8.250 nan 0.000 0.475 113 K N 3.122 123.307 120.400 -0.358 0.000 2.130 113 K HA 0.219 4.510 4.320 -0.049 0.000 0.268 113 K C -0.892 175.455 176.600 -0.421 0.000 0.983 113 K CA -0.610 55.482 56.287 -0.324 0.000 0.893 113 K CB 0.935 33.255 32.500 -0.299 0.000 1.066 113 K HN 0.383 nan 8.250 nan 0.000 0.450 114 Y N -0.347 119.848 120.300 -0.176 0.000 2.519 114 Y HA 0.239 4.759 4.550 -0.050 0.000 0.324 114 Y C 1.240 177.134 175.900 -0.010 0.000 1.214 114 Y CA -0.323 57.732 58.100 -0.076 0.000 1.260 114 Y CB 1.343 39.804 38.460 0.003 0.000 1.311 114 Y HN 0.735 nan 8.280 nan 0.000 0.505 115 A N 0.871 123.828 122.820 0.229 0.000 2.015 115 A HA 0.376 4.667 4.320 -0.049 0.000 0.219 115 A C 0.756 178.489 177.584 0.248 0.000 1.163 115 A CA 1.626 53.763 52.037 0.166 0.000 0.646 115 A CB -0.502 18.575 19.000 0.129 0.000 0.806 115 A HN 0.760 nan 8.150 nan 0.000 0.448 116 A N -1.742 121.275 122.820 0.329 0.000 2.564 116 A HA 0.664 4.955 4.320 -0.049 0.000 0.291 116 A C -1.073 176.780 177.584 0.449 0.000 1.102 116 A CA -0.242 52.058 52.037 0.438 0.000 0.660 116 A CB 0.705 20.013 19.000 0.512 0.000 1.283 116 A HN 0.202 nan 8.150 nan 0.000 0.430 117 E N 0.130 120.608 120.200 0.462 0.000 2.287 117 E HA 0.479 4.799 4.350 -0.049 0.000 0.274 117 E C -1.947 174.732 176.600 0.133 0.000 0.896 117 E CA -0.642 55.928 56.400 0.284 0.000 0.788 117 E CB 1.626 31.462 29.700 0.226 0.000 1.244 117 E HN 0.739 nan 8.360 nan 0.000 0.408 118 L N 4.769 126.008 121.223 0.025 0.000 2.305 118 L HA 0.384 4.695 4.340 -0.049 0.000 0.281 118 L C -1.366 175.404 176.870 -0.167 0.000 1.085 118 L CA 0.087 54.735 54.840 -0.319 0.000 0.813 118 L CB 0.721 42.581 42.059 -0.332 0.000 1.157 118 L HN 0.619 nan 8.230 nan 0.000 0.436 119 H N 5.441 124.340 119.070 -0.285 0.000 2.646 119 H HA 0.454 4.980 4.556 -0.050 0.000 0.328 119 H C -1.008 174.177 175.328 -0.238 0.000 0.998 119 H CA -0.889 55.051 56.048 -0.181 0.000 1.225 119 H CB 1.338 31.016 29.762 -0.140 0.000 1.457 119 H HN 0.503 nan 8.280 nan 0.000 0.505 120 L N 4.609 125.851 121.223 0.031 0.000 2.255 120 L HA 0.263 4.574 4.340 -0.049 0.000 0.289 120 L C -0.401 176.449 176.870 -0.033 0.000 1.046 120 L CA -0.653 54.190 54.840 0.004 0.000 0.816 120 L CB 0.987 43.087 42.059 0.067 0.000 1.197 120 L HN 0.350 nan 8.230 nan 0.000 0.427 121 V N 2.863 122.726 119.914 -0.085 0.000 2.439 121 V HA 0.383 4.474 4.120 -0.049 0.000 0.282 121 V C -0.469 175.571 176.094 -0.089 0.000 1.039 121 V CA -0.613 61.698 62.300 0.018 0.000 0.913 121 V CB 1.000 32.922 31.823 0.164 0.000 0.983 121 V HN 0.639 nan 8.190 nan 0.000 0.460 122 H N 3.250 122.420 119.070 0.167 0.000 2.768 122 H HA 0.655 5.183 4.556 -0.046 0.000 0.371 122 H C -0.790 174.782 175.328 0.407 0.000 1.151 122 H CA -0.716 55.462 56.048 0.218 0.000 1.165 122 H CB 1.597 31.430 29.762 0.119 0.000 1.722 122 H HN 0.784 nan 8.280 nan 0.000 0.543 123 W N 1.014 122.549 121.300 0.392 0.000 2.761 123 W HA 0.441 5.072 4.660 -0.049 0.000 0.340 123 W C -0.769 175.775 176.519 0.042 0.000 1.072 123 W CA -0.903 56.609 57.345 0.278 0.000 1.215 123 W CB 1.052 30.685 29.460 0.287 0.000 1.420 123 W HN 0.451 nan 8.180 nan 0.000 0.519 124 N N 2.991 121.690 118.700 -0.003 0.000 2.416 124 N HA 0.015 4.726 4.740 -0.049 0.000 0.265 124 N C 0.588 175.973 175.510 -0.209 0.000 1.195 124 N CA 0.516 53.209 53.050 -0.594 0.000 0.943 124 N CB 0.851 39.044 38.487 -0.490 0.000 1.115 124 N HN 0.531 nan 8.380 nan 0.000 0.481 128 Y N 1.785 122.137 120.300 0.087 0.000 2.490 128 Y HA 0.337 4.858 4.550 -0.049 0.000 0.281 128 Y C 1.899 177.870 175.900 0.118 0.000 1.174 128 Y CA 0.771 58.924 58.100 0.089 0.000 1.295 128 Y CB 0.700 39.187 38.460 0.045 0.000 1.062 128 Y HN 0.478 nan 8.280 nan 0.000 0.522 129 G N 0.590 109.588 108.800 0.330 0.000 2.609 129 G HA2 -0.365 3.566 3.960 -0.049 0.000 0.235 129 G HA3 -0.365 3.566 3.960 -0.049 0.000 0.235 129 G C -0.045 174.953 174.900 0.163 0.000 1.177 129 G CA 0.777 46.034 45.100 0.263 0.000 0.707 129 G HN 0.544 nan 8.290 nan 0.000 0.513 130 D N -2.198 118.114 120.400 -0.146 0.000 2.615 130 D HA 0.567 5.178 4.640 -0.049 0.000 0.267 130 D C 0.578 176.357 176.300 -0.868 0.000 1.236 130 D CA -0.285 53.307 54.000 -0.680 0.000 0.839 130 D CB 0.025 40.646 40.800 -0.299 0.000 1.380 130 D HN 0.245 nan 8.370 nan 0.000 0.433 131 F N 0.953 120.144 119.950 -1.266 0.000 2.095 131 F HA 0.056 4.556 4.527 -0.045 0.000 0.298 131 F C 2.179 177.748 175.800 -0.385 0.000 1.104 131 F CA 2.430 59.896 58.000 -0.890 0.000 1.232 131 F CB -0.403 38.124 39.000 -0.789 0.000 0.987 131 F HN 0.522 nan 8.300 nan 0.000 0.475 132 G N 0.253 108.906 108.800 -0.244 0.000 2.432 132 G HA2 -0.219 3.712 3.960 -0.049 0.000 0.219 132 G HA3 -0.219 3.712 3.960 -0.049 0.000 0.219 132 G C 1.712 176.464 174.900 -0.247 0.000 1.135 132 G CA 0.691 45.671 45.100 -0.200 0.000 0.767 132 G HN 0.204 nan 8.290 nan 0.000 0.550 133 K N 0.747 121.011 120.400 -0.226 0.000 2.137 133 K HA 0.227 4.518 4.320 -0.049 0.000 0.202 133 K C 2.867 179.292 176.600 -0.291 0.000 1.052 133 K CA 0.924 57.100 56.287 -0.185 0.000 0.961 133 K CB -0.716 31.741 32.500 -0.071 0.000 0.741 133 K HN 0.224 nan 8.250 nan 0.000 0.452 134 A N 1.758 124.418 122.820 -0.267 0.000 1.908 134 A HA -0.150 4.141 4.320 -0.049 0.000 0.218 134 A C 2.282 179.644 177.584 -0.371 0.000 1.181 134 A CA 2.150 54.038 52.037 -0.248 0.000 0.627 134 A CB -0.929 18.094 19.000 0.038 0.000 0.818 134 A HN 0.164 nan 8.150 nan 0.000 0.445 135 V N -3.131 116.498 119.914 -0.475 0.000 3.078 135 V HA -0.118 3.973 4.120 -0.049 0.000 0.265 135 V C 1.520 177.454 176.094 -0.266 0.000 1.122 135 V CA 1.856 63.925 62.300 -0.385 0.000 1.141 135 V CB -0.682 30.868 31.823 -0.455 0.000 0.735 135 V HN 0.494 nan 8.190 nan 0.000 0.498 136 Q N 0.256 119.888 119.800 -0.280 0.000 2.320 136 Q HA 0.262 4.573 4.340 -0.049 0.000 0.201 136 Q C 0.070 175.923 176.000 -0.244 0.000 0.910 136 Q CA 0.332 56.004 55.803 -0.218 0.000 0.946 136 Q CB 0.387 29.009 28.738 -0.193 0.000 1.062 136 Q HN 0.714 nan 8.270 nan 0.000 0.503 137 Q N 0.057 119.664 119.800 -0.320 0.000 2.365 137 Q HA 0.271 4.582 4.340 -0.049 0.000 0.269 137 Q C -1.814 174.096 176.000 -0.151 0.000 1.061 137 Q CA -1.995 53.615 55.803 -0.322 0.000 0.816 137 Q CB 1.692 29.980 28.738 -0.751 0.000 1.325 137 Q HN -0.098 nan 8.270 nan 0.000 0.446 138 P HA -0.140 nan 4.420 nan 0.000 0.220 138 P C 0.166 177.487 177.300 0.035 0.000 1.148 138 P CA 1.369 64.466 63.100 -0.005 0.000 0.803 138 P CB 0.368 32.077 31.700 0.015 0.000 0.782 139 D N -1.565 118.887 120.400 0.086 0.000 2.670 139 D HA 0.153 4.764 4.640 -0.049 0.000 0.255 139 D C 1.534 178.008 176.300 0.290 0.000 1.286 139 D CA -0.482 53.628 54.000 0.183 0.000 0.830 139 D CB -0.893 40.035 40.800 0.213 0.000 1.065 139 D HN 0.027 nan 8.370 nan 0.000 0.486 140 G N 0.183 109.076 108.800 0.154 0.000 2.430 140 G HA2 0.140 4.070 3.960 -0.049 0.000 0.216 140 G HA3 0.140 4.070 3.960 -0.049 0.000 0.216 140 G C 0.633 175.705 174.900 0.287 0.000 1.146 140 G CA 0.262 45.464 45.100 0.169 0.000 0.793 140 G HN 0.281 nan 8.290 nan 0.000 0.537 141 L N -0.282 121.080 121.223 0.230 0.000 2.333 141 L HA 0.743 5.054 4.340 -0.049 0.000 0.263 141 L C -0.684 176.236 176.870 0.083 0.000 1.014 141 L CA -1.166 53.829 54.840 0.259 0.000 0.820 141 L CB 2.431 44.535 42.059 0.075 0.000 1.352 141 L HN 0.029 nan 8.230 nan 0.000 0.421 142 A N 1.840 124.652 122.820 -0.014 0.000 2.335 142 A HA 0.738 5.029 4.320 -0.049 0.000 0.304 142 A C -1.038 176.401 177.584 -0.241 0.000 1.118 142 A CA -0.445 51.361 52.037 -0.386 0.000 0.757 142 A CB 1.492 19.980 19.000 -0.853 0.000 1.188 142 A HN 0.340 nan 8.150 nan 0.000 0.460 143 V N 3.375 122.991 119.914 -0.497 0.000 2.417 143 V HA 0.368 4.459 4.120 -0.049 0.000 0.291 143 V C -0.485 175.433 176.094 -0.292 0.000 1.024 143 V CA -0.557 61.458 62.300 -0.476 0.000 0.861 143 V CB 1.383 32.557 31.823 -1.083 0.000 0.985 143 V HN 0.804 nan 8.190 nan 0.000 0.436 144 L N 4.754 125.947 121.223 -0.050 0.000 2.265 144 L HA 0.751 5.061 4.340 -0.049 0.000 0.288 144 L C 0.646 177.585 176.870 0.114 0.000 1.058 144 L CA 0.502 55.345 54.840 0.005 0.000 0.809 144 L CB 0.916 43.002 42.059 0.045 0.000 1.179 144 L HN 0.747 nan 8.230 nan 0.000 0.429 145 G N 6.241 115.144 108.800 0.171 0.000 2.372 145 G HA2 0.638 4.568 3.960 -0.049 0.000 0.323 145 G HA3 0.638 4.568 3.960 -0.049 0.000 0.323 145 G C -0.929 173.927 174.900 -0.074 0.000 1.152 145 G CA -0.394 44.842 45.100 0.227 0.000 0.906 145 G HN 0.557 nan 8.290 nan 0.000 0.460 146 I N 1.645 122.147 120.570 -0.113 0.000 2.466 146 I HA 0.346 4.486 4.170 -0.049 0.000 0.289 146 I C -0.786 175.230 176.117 -0.169 0.000 1.026 146 I CA -0.671 60.536 61.300 -0.153 0.000 1.078 146 I CB 2.059 40.037 38.000 -0.037 0.000 1.249 146 I HN 0.246 nan 8.210 nan 0.000 0.429 147 F N 5.755 125.677 119.950 -0.047 0.000 2.382 147 F HA 0.447 4.944 4.527 -0.049 0.000 0.331 147 F C -0.057 175.684 175.800 -0.099 0.000 1.121 147 F CA -0.443 57.452 58.000 -0.176 0.000 1.183 147 F CB 0.762 39.282 39.000 -0.799 0.000 1.207 147 F HN 0.144 nan 8.300 nan 0.000 0.555 148 L N 2.844 124.212 121.223 0.241 0.000 2.341 148 L HA 0.446 4.757 4.340 -0.049 0.000 0.278 148 L C -0.378 176.638 176.870 0.243 0.000 1.005 148 L CA -0.661 54.304 54.840 0.208 0.000 0.818 148 L CB 1.714 43.918 42.059 0.241 0.000 1.259 148 L HN 0.581 nan 8.230 nan 0.000 0.418 149 K N 1.952 122.472 120.400 0.200 0.000 2.281 149 K HA 0.802 5.093 4.320 -0.049 0.000 0.242 149 K C -1.140 175.524 176.600 0.107 0.000 0.971 149 K CA -0.932 55.489 56.287 0.223 0.000 0.834 149 K CB 1.993 34.642 32.500 0.247 0.000 1.181 149 K HN 0.167 nan 8.250 nan 0.000 0.435 150 V N 1.490 121.448 119.914 0.073 0.000 2.498 150 V HA 0.488 4.579 4.120 -0.049 0.000 0.279 150 V C 0.570 176.678 176.094 0.023 0.000 1.048 150 V CA 0.645 62.959 62.300 0.024 0.000 0.967 150 V CB 0.454 32.280 31.823 0.006 0.000 0.988 150 V HN 1.117 nan 8.190 nan 0.000 0.473 151 G N 3.428 112.236 108.800 0.012 0.000 3.074 151 G HA2 0.203 4.134 3.960 -0.049 0.000 0.127 151 G HA3 0.203 4.134 3.960 -0.049 0.000 0.127 151 G C -0.294 174.609 174.900 0.005 0.000 1.216 151 G CA -0.151 44.957 45.100 0.013 0.000 1.390 151 G HN 0.545 nan 8.290 nan 0.000 0.676 152 S N 0.876 116.582 115.700 0.010 0.000 2.576 152 S HA 0.592 5.033 4.470 -0.049 0.000 0.276 152 S C 0.720 175.322 174.600 0.004 0.000 1.339 152 S CA 0.219 58.424 58.200 0.007 0.000 1.039 152 S CB 1.214 64.421 63.200 0.012 0.000 0.902 152 S HN 1.169 nan 8.310 nan 0.000 0.516 153 A N 2.009 124.829 122.820 0.000 0.000 2.425 153 A HA 0.390 4.681 4.320 -0.049 0.000 0.242 153 A C 0.184 177.779 177.584 0.018 0.000 1.077 153 A CA -0.131 51.906 52.037 -0.001 0.000 0.781 153 A CB 0.047 19.047 19.000 0.000 0.000 1.020 153 A HN 0.607 nan 8.150 nan 0.000 0.494 154 K N 2.566 122.982 120.400 0.028 0.000 2.334 154 K HA 0.458 4.748 4.320 -0.049 0.000 0.265 154 K C -2.291 174.352 176.600 0.072 0.000 1.039 154 K CA -2.057 54.264 56.287 0.056 0.000 0.920 154 K CB 1.133 33.681 32.500 0.079 0.000 1.160 154 K HN 0.288 nan 8.250 nan 0.000 0.451 155 P HA -0.151 nan 4.420 nan 0.000 0.215 155 P C 0.890 178.258 177.300 0.113 0.000 1.157 155 P CA 1.348 64.491 63.100 0.072 0.000 0.874 155 P CB 0.228 31.959 31.700 0.051 0.000 0.790 156 G N -0.957 107.918 108.800 0.124 0.000 2.559 156 G HA2 -0.180 3.751 3.960 -0.049 0.000 0.216 156 G HA3 -0.180 3.751 3.960 -0.049 0.000 0.216 156 G C 1.283 176.395 174.900 0.353 0.000 1.126 156 G CA 0.168 45.373 45.100 0.174 0.000 0.778 156 G HN 0.232 nan 8.290 nan 0.000 0.543 157 L N -0.401 121.000 121.223 0.296 0.000 2.477 157 L HA 0.305 4.616 4.340 -0.049 0.000 0.220 157 L C 2.501 179.537 176.870 0.276 0.000 1.106 157 L CA 0.967 56.014 54.840 0.344 0.000 0.851 157 L CB 0.012 42.213 42.059 0.237 0.000 0.994 157 L HN 0.165 nan 8.230 nan 0.000 0.462 158 Q N 0.322 120.248 119.800 0.210 0.000 2.096 158 Q HA -0.252 4.059 4.340 -0.049 0.000 0.204 158 Q C 2.152 178.261 176.000 0.181 0.000 0.982 158 Q CA 1.948 57.840 55.803 0.148 0.000 0.850 158 Q CB -0.095 28.705 28.738 0.103 0.000 0.901 158 Q HN 0.437 nan 8.270 nan 0.000 0.422 159 K N -1.130 119.441 120.400 0.284 0.000 2.152 159 K HA -0.117 4.174 4.320 -0.049 0.000 0.206 159 K C 1.886 178.685 176.600 0.331 0.000 1.048 159 K CA 1.339 57.825 56.287 0.331 0.000 0.933 159 K CB -0.027 32.739 32.500 0.444 0.000 0.721 159 K HN 0.085 nan 8.250 nan 0.000 0.447 160 V N 0.392 120.458 119.914 0.252 0.000 2.323 160 V HA -0.205 3.886 4.120 -0.049 0.000 0.244 160 V C 2.177 178.194 176.094 -0.128 0.000 1.041 160 V CA 1.363 63.643 62.300 -0.034 0.000 1.025 160 V CB -0.252 31.601 31.823 0.050 0.000 0.656 160 V HN 0.073 nan 8.190 nan 0.000 0.451 161 V N 0.369 120.280 119.914 -0.006 0.000 2.332 161 V HA -0.290 3.801 4.120 -0.049 0.000 0.248 161 V C 2.275 178.317 176.094 -0.085 0.000 1.055 161 V CA 2.303 64.576 62.300 -0.044 0.000 1.038 161 V CB -0.696 31.130 31.823 0.004 0.000 0.651 161 V HN 0.561 nan 8.190 nan 0.000 0.450 162 D N -0.695 119.689 120.400 -0.027 0.000 2.219 162 D HA -0.104 4.507 4.640 -0.049 0.000 0.205 162 D C 1.883 178.151 176.300 -0.052 0.000 0.970 162 D CA 1.065 55.053 54.000 -0.020 0.000 0.851 162 D CB 0.005 40.824 40.800 0.031 0.000 0.943 162 D HN 0.370 nan 8.370 nan 0.000 0.488 163 V N 0.539 120.397 119.914 -0.094 0.000 3.608 163 V HA 0.014 4.104 4.120 -0.049 0.000 0.269 163 V C 2.017 177.966 176.094 -0.241 0.000 1.245 163 V CA 0.297 62.516 62.300 -0.135 0.000 1.138 163 V CB -0.172 31.580 31.823 -0.119 0.000 0.841 163 V HN 0.129 nan 8.190 nan 0.000 0.451 164 L N -0.436 120.601 121.223 -0.311 0.000 2.079 164 L HA -0.158 4.153 4.340 -0.049 0.000 0.210 164 L C 2.281 179.013 176.870 -0.230 0.000 1.081 164 L CA 1.731 56.345 54.840 -0.376 0.000 0.752 164 L CB -0.737 41.053 42.059 -0.448 0.000 0.896 164 L HN 0.306 nan 8.230 nan 0.000 0.433 165 D N -0.197 120.108 120.400 -0.159 0.000 2.221 165 D HA -0.154 4.457 4.640 -0.049 0.000 0.204 165 D C 2.297 178.538 176.300 -0.097 0.000 0.982 165 D CA 1.666 55.602 54.000 -0.107 0.000 0.857 165 D CB 0.081 40.836 40.800 -0.075 0.000 0.934 165 D HN 0.368 nan 8.370 nan 0.000 0.475 166 S N -0.038 115.597 115.700 -0.109 0.000 2.558 166 S HA -0.020 4.421 4.470 -0.049 0.000 0.217 166 S C 1.337 175.878 174.600 -0.097 0.000 0.975 166 S CA -0.221 57.927 58.200 -0.087 0.000 0.912 166 S CB -0.380 62.779 63.200 -0.070 0.000 0.776 166 S HN 0.394 nan 8.310 nan 0.000 0.526 167 I N -2.523 117.967 120.570 -0.133 0.000 3.083 167 I HA 0.516 4.657 4.170 -0.049 0.000 0.336 167 I C 0.942 176.994 176.117 -0.109 0.000 1.497 167 I CA -0.739 60.488 61.300 -0.122 0.000 0.936 167 I CB 0.456 38.361 38.000 -0.159 0.000 1.671 167 I HN -0.066 nan 8.210 nan 0.000 0.535 168 K N 1.589 121.935 120.400 -0.090 0.000 2.147 168 K HA -0.048 4.243 4.320 -0.049 0.000 0.205 168 K C 0.717 177.289 176.600 -0.047 0.000 1.049 168 K CA 1.826 58.070 56.287 -0.073 0.000 0.936 168 K CB 0.121 32.587 32.500 -0.055 0.000 0.722 168 K HN 0.719 nan 8.250 nan 0.000 0.446 169 T N -1.874 112.657 114.554 -0.037 0.000 2.942 169 T HA 0.244 4.565 4.350 -0.049 0.000 0.289 169 T C -0.632 174.055 174.700 -0.023 0.000 1.044 169 T CA -1.114 60.973 62.100 -0.022 0.000 1.023 169 T CB 1.911 70.770 68.868 -0.015 0.000 1.123 169 T HN 0.041 nan 8.240 nan 0.000 0.512 170 K N 0.089 120.477 120.400 -0.019 0.000 2.511 170 K HA 0.296 4.587 4.320 -0.049 0.000 0.280 170 K C 1.421 178.001 176.600 -0.035 0.000 1.008 170 K CA 1.366 57.632 56.287 -0.035 0.000 1.050 170 K CB -0.609 31.861 32.500 -0.050 0.000 0.889 170 K HN 1.146 nan 8.250 nan 0.000 0.484 171 G N 3.104 111.883 108.800 -0.035 0.000 2.241 171 G HA2 -0.252 3.679 3.960 -0.049 0.000 0.244 171 G HA3 -0.252 3.679 3.960 -0.049 0.000 0.244 171 G C -0.239 174.644 174.900 -0.029 0.000 0.998 171 G CA 0.067 45.149 45.100 -0.029 0.000 0.621 171 G HN 0.601 nan 8.290 nan 0.000 0.519 172 K N 1.303 121.683 120.400 -0.033 0.000 2.270 172 K HA 0.523 4.813 4.320 -0.049 0.000 0.276 172 K C 0.372 176.944 176.600 -0.047 0.000 1.023 172 K CA 0.686 56.950 56.287 -0.039 0.000 0.955 172 K CB 1.301 33.773 32.500 -0.047 0.000 0.975 172 K HN 0.625 nan 8.250 nan 0.000 0.471 173 S N -0.032 115.639 115.700 -0.047 0.000 2.588 173 S HA 0.815 5.256 4.470 -0.049 0.000 0.275 173 S C -1.336 173.233 174.600 -0.052 0.000 1.130 173 S CA -0.999 57.169 58.200 -0.055 0.000 0.855 173 S CB 2.187 65.361 63.200 -0.043 0.000 1.116 173 S HN 0.663 nan 8.310 nan 0.000 0.472 174 A N 1.125 123.912 122.820 -0.055 0.000 2.515 174 A HA 0.688 4.978 4.320 -0.049 0.000 0.298 174 A C -1.273 176.319 177.584 0.015 0.000 1.059 174 A CA -0.825 51.197 52.037 -0.026 0.000 0.698 174 A CB 0.974 19.951 19.000 -0.038 0.000 1.289 174 A HN 0.810 nan 8.150 nan 0.000 0.404 175 D N 0.458 120.877 120.400 0.032 0.000 2.455 175 D HA 0.290 4.901 4.640 -0.049 0.000 0.241 175 D C -1.127 175.262 176.300 0.149 0.000 1.138 175 D CA 1.351 55.382 54.000 0.051 0.000 0.877 175 D CB 0.640 41.453 40.800 0.022 0.000 1.187 175 D HN 0.346 nan 8.370 nan 0.000 0.451 176 F N 1.775 121.672 119.950 -0.089 0.000 2.872 176 F HA 0.078 4.582 4.527 -0.038 0.000 0.363 176 F C -0.213 175.542 175.800 -0.076 0.000 1.357 176 F CA -0.553 57.391 58.000 -0.093 0.000 1.174 176 F CB 0.452 39.357 39.000 -0.160 0.000 1.860 176 F HN 0.102 nan 8.300 nan 0.000 0.615 177 T N -1.134 113.284 114.554 -0.227 0.000 2.927 177 T HA 0.389 4.710 4.350 -0.049 0.000 0.281 177 T C 0.345 174.911 174.700 -0.223 0.000 0.998 177 T CA -0.248 61.742 62.100 -0.184 0.000 1.019 177 T CB 1.323 70.138 68.868 -0.088 0.000 1.061 177 T HN 0.475 nan 8.240 nan 0.000 0.518 178 N N -1.203 117.426 118.700 -0.118 0.000 2.747 178 N HA -0.178 4.533 4.740 -0.049 0.000 0.249 178 N C -1.075 174.394 175.510 -0.068 0.000 1.107 178 N CA 0.494 53.500 53.050 -0.073 0.000 0.707 178 N CB -1.857 36.589 38.487 -0.069 0.000 1.054 178 N HN 0.649 nan 8.380 nan 0.000 0.555 179 F N 1.415 121.242 119.950 -0.205 0.000 2.404 179 F HA 0.399 4.901 4.527 -0.040 0.000 0.345 179 F C 0.121 176.002 175.800 0.134 0.000 1.110 179 F CA -1.060 56.881 58.000 -0.098 0.000 1.130 179 F CB 0.881 39.793 39.000 -0.146 0.000 1.129 179 F HN -0.024 nan 8.300 nan 0.000 0.500 180 D N 8.262 128.225 120.400 -0.730 0.000 2.392 180 D HA 0.304 4.914 4.640 -0.049 0.000 0.228 180 D C -1.918 174.102 176.300 -0.467 0.000 1.074 180 D CA -2.529 51.258 54.000 -0.355 0.000 0.838 180 D CB 1.879 42.534 40.800 -0.241 0.000 1.067 180 D HN 0.286 nan 8.370 nan 0.000 0.511 181 P HA -0.003 nan 4.420 nan 0.000 0.237 181 P C 0.966 178.310 177.300 0.073 0.000 1.178 181 P CA 0.259 63.400 63.100 0.067 0.000 0.766 181 P CB 0.409 32.105 31.700 -0.007 0.000 0.876 182 R N -0.169 120.371 120.500 0.066 0.000 2.189 182 R HA 0.019 4.330 4.340 -0.049 0.000 0.223 182 R C 2.376 178.691 176.300 0.025 0.000 1.092 182 R CA 1.164 57.318 56.100 0.090 0.000 0.989 182 R CB -0.873 29.463 30.300 0.060 0.000 0.876 182 R HN 0.223 nan 8.270 nan 0.000 0.457 183 G N 0.302 109.083 108.800 -0.031 0.000 2.776 183 G HA2 -0.095 3.835 3.960 -0.049 0.000 0.209 183 G HA3 -0.095 3.835 3.960 -0.049 0.000 0.209 183 G C 1.119 176.058 174.900 0.064 0.000 1.145 183 G CA 0.132 45.233 45.100 0.001 0.000 0.791 183 G HN 0.178 nan 8.290 nan 0.000 0.530 184 L N -0.091 121.176 121.223 0.073 0.000 2.640 184 L HA 0.384 4.694 4.340 -0.049 0.000 0.230 184 L C 0.516 177.417 176.870 0.051 0.000 1.123 184 L CA -0.210 54.680 54.840 0.083 0.000 0.900 184 L CB 0.103 42.181 42.059 0.031 0.000 1.146 184 L HN 0.056 nan 8.230 nan 0.000 0.484 185 L N 1.429 122.676 121.223 0.041 0.000 2.375 185 L HA 0.345 4.656 4.340 -0.049 0.000 0.271 185 L C -1.799 175.078 176.870 0.012 0.000 1.107 185 L CA -1.856 52.995 54.840 0.019 0.000 0.806 185 L CB 0.418 42.478 42.059 0.003 0.000 1.146 185 L HN -0.143 nan 8.230 nan 0.000 0.447 186 P HA 0.032 nan 4.420 nan 0.000 0.277 186 P C 0.197 177.487 177.300 -0.017 0.000 1.276 186 P CA -0.400 62.698 63.100 -0.002 0.000 0.788 186 P CB 0.844 32.539 31.700 -0.008 0.000 1.114 187 E N -0.342 119.845 120.200 -0.021 0.000 2.072 187 E HA -0.072 4.248 4.350 -0.049 0.000 0.190 187 E C 0.473 177.048 176.600 -0.042 0.000 0.982 187 E CA 0.595 56.978 56.400 -0.029 0.000 0.803 187 E CB 0.025 29.709 29.700 -0.026 0.000 0.755 187 E HN 0.356 nan 8.360 nan 0.000 0.453 188 S N -0.374 115.292 115.700 -0.057 0.000 2.541 188 S HA 0.291 4.731 4.470 -0.049 0.000 0.283 188 S C 0.389 174.947 174.600 -0.069 0.000 1.196 188 S CA -0.666 57.488 58.200 -0.076 0.000 1.062 188 S CB 1.004 64.132 63.200 -0.121 0.000 1.009 188 S HN 0.292 nan 8.310 nan 0.000 0.502 189 L N 2.778 123.970 121.223 -0.052 0.000 2.872 189 L HA 0.331 4.642 4.340 -0.049 0.000 0.245 189 L C -0.253 176.657 176.870 0.066 0.000 1.211 189 L CA -0.351 54.484 54.840 -0.008 0.000 1.013 189 L CB -0.040 42.011 42.059 -0.013 0.000 1.326 189 L HN 0.515 nan 8.230 nan 0.000 0.525 190 D N 1.396 121.757 120.400 -0.065 0.000 2.455 190 D HA 0.213 4.824 4.640 -0.049 0.000 0.241 190 D C -0.403 175.839 176.300 -0.097 0.000 1.138 190 D CA 0.763 54.667 54.000 -0.160 0.000 0.877 190 D CB 0.688 41.173 40.800 -0.525 0.000 1.187 190 D HN 0.144 nan 8.370 nan 0.000 0.451 191 Y N -1.207 119.058 120.300 -0.059 0.000 2.655 191 Y HA 0.630 5.151 4.550 -0.048 0.000 0.336 191 Y C -1.340 174.561 175.900 0.002 0.000 1.154 191 Y CA -1.465 56.600 58.100 -0.058 0.000 1.055 191 Y CB 1.035 39.502 38.460 0.012 0.000 1.295 191 Y HN 0.233 nan 8.280 nan 0.000 0.465 192 W N 0.576 122.137 121.300 0.436 0.000 2.639 192 W HA 0.639 5.269 4.660 -0.050 0.000 0.347 192 W C -0.764 176.008 176.519 0.422 0.000 1.067 192 W CA -0.758 56.778 57.345 0.319 0.000 1.218 192 W CB 2.259 31.871 29.460 0.253 0.000 1.393 192 W HN 0.706 nan 8.180 nan 0.000 0.557 193 T N 2.034 116.950 114.554 0.604 0.000 2.956 193 T HA 0.623 4.944 4.350 -0.049 0.000 0.312 193 T C -1.727 173.240 174.700 0.444 0.000 1.151 193 T CA -0.244 62.129 62.100 0.455 0.000 1.024 193 T CB 1.320 70.410 68.868 0.371 0.000 1.140 193 T HN 0.336 nan 8.240 nan 0.000 0.473 194 Y N 1.845 122.280 120.300 0.225 0.000 2.656 194 Y HA 0.802 5.322 4.550 -0.049 0.000 0.334 194 Y C -3.298 172.732 175.900 0.216 0.000 1.179 194 Y CA -2.675 55.535 58.100 0.182 0.000 1.050 194 Y CB 0.635 39.184 38.460 0.148 0.000 1.308 194 Y HN 0.388 nan 8.280 nan 0.000 0.456 195 P HA 0.550 nan 4.420 nan 0.000 0.293 195 P C -0.460 176.895 177.300 0.092 0.000 1.300 195 P CA 0.274 63.396 63.100 0.036 0.000 0.792 195 P CB 1.893 33.656 31.700 0.104 0.000 0.925 196 G N 1.481 110.329 108.800 0.080 0.000 3.003 196 G HA2 0.655 4.586 3.960 -0.049 0.000 0.243 196 G HA3 0.655 4.586 3.960 -0.049 0.000 0.243 196 G C -1.026 174.033 174.900 0.265 0.000 1.176 196 G CA -0.377 44.888 45.100 0.274 0.000 0.812 196 G HN 0.633 nan 8.290 nan 0.000 0.584 197 S N -1.452 114.492 115.700 0.407 0.000 2.697 197 S HA 0.721 5.162 4.470 -0.049 0.000 0.289 197 S C -0.470 174.351 174.600 0.368 0.000 1.149 197 S CA -0.754 57.608 58.200 0.270 0.000 0.850 197 S CB 1.074 64.382 63.200 0.181 0.000 1.151 197 S HN 0.622 nan 8.310 nan 0.000 0.491 198 L N 1.390 122.723 121.223 0.183 0.000 2.483 198 L HA 0.235 4.546 4.340 -0.049 0.000 0.275 198 L C 1.757 178.750 176.870 0.205 0.000 1.220 198 L CA 0.223 55.176 54.840 0.188 0.000 0.833 198 L CB 0.632 42.711 42.059 0.034 0.000 1.102 198 L HN 1.108 nan 8.230 nan 0.000 0.490 199 T N -3.803 110.911 114.554 0.267 0.000 3.069 199 T HA 0.091 4.412 4.350 -0.049 0.000 0.252 199 T C 0.496 175.299 174.700 0.171 0.000 1.053 199 T CA 0.082 62.325 62.100 0.240 0.000 0.964 199 T CB -0.194 68.829 68.868 0.258 0.000 1.005 199 T HN 0.720 nan 8.240 nan 0.000 0.532 200 T N -0.816 113.694 114.554 -0.074 0.000 2.924 200 T HA 0.645 4.965 4.350 -0.049 0.000 0.291 200 T C -3.332 170.774 174.700 -0.990 0.000 1.045 200 T CA -2.519 59.185 62.100 -0.659 0.000 1.015 200 T CB 1.568 70.168 68.868 -0.447 0.000 1.103 200 T HN -0.232 nan 8.240 nan 0.000 0.496 201 P HA 0.109 nan 4.420 nan 0.000 0.265 201 P C -1.598 175.034 177.300 -1.113 0.000 1.187 201 P CA -0.942 61.050 63.100 -1.847 0.000 0.766 201 P CB 0.100 30.008 31.700 -2.988 0.000 0.820 202 P HA 0.061 nan 4.420 nan 0.000 0.249 202 P C 0.202 177.237 177.300 -0.441 0.000 1.241 202 P CA 0.306 62.983 63.100 -0.705 0.000 0.781 202 P CB -0.046 31.506 31.700 -0.248 0.000 1.088 203 L N -2.777 118.209 121.223 -0.394 0.000 4.001 203 L HA -0.207 4.103 4.340 -0.049 0.000 0.413 203 L C 0.442 177.277 176.870 -0.060 0.000 1.185 203 L CA 0.053 54.787 54.840 -0.177 0.000 0.963 203 L CB -2.261 39.712 42.059 -0.145 0.000 1.976 203 L HN 0.085 nan 8.230 nan 0.000 0.939 204 L N 0.654 121.835 121.223 -0.071 0.000 2.485 204 L HA 0.010 4.321 4.340 -0.049 0.000 0.275 204 L C 1.244 178.114 176.870 -0.000 0.000 1.207 204 L CA 0.448 55.266 54.840 -0.037 0.000 0.855 204 L CB 0.180 42.196 42.059 -0.072 0.000 1.114 204 L HN 0.147 nan 8.230 nan 0.000 0.485 205 E N 2.105 122.311 120.200 0.010 0.000 2.028 205 E HA 0.089 4.410 4.350 -0.049 0.000 0.275 205 E C 0.081 176.687 176.600 0.010 0.000 1.171 205 E CA -0.243 56.179 56.400 0.037 0.000 1.186 205 E CB 0.117 29.846 29.700 0.047 0.000 1.256 205 E HN 0.706 nan 8.360 nan 0.000 0.474 206 C N -1.047 118.247 119.300 -0.011 0.000 3.240 206 C HA 0.435 4.866 4.460 -0.049 0.000 0.271 206 C C 0.299 175.263 174.990 -0.043 0.000 1.534 206 C CA -0.650 58.344 59.018 -0.039 0.000 1.796 206 C CB -0.987 26.699 27.740 -0.091 0.000 2.892 206 C HN 0.132 nan 8.230 nan 0.000 0.566 207 V N 1.799 121.679 119.914 -0.058 0.000 2.459 207 V HA 0.499 4.590 4.120 -0.049 0.000 0.295 207 V C 0.081 176.047 176.094 -0.214 0.000 1.029 207 V CA 0.273 62.453 62.300 -0.199 0.000 0.874 207 V CB 1.887 33.472 31.823 -0.397 0.000 0.985 207 V HN 0.443 nan 8.190 nan 0.000 0.438 208 T N 4.286 118.676 114.554 -0.274 0.000 2.738 208 T HA 0.317 4.638 4.350 -0.049 0.000 0.298 208 T C -0.526 173.931 174.700 -0.405 0.000 0.962 208 T CA -0.061 61.886 62.100 -0.254 0.000 0.972 208 T CB 0.137 68.874 68.868 -0.220 0.000 0.928 208 T HN 0.555 nan 8.240 nan 0.000 0.474 209 W N 3.332 124.410 121.300 -0.369 0.000 2.261 209 W HA 0.566 5.195 4.660 -0.053 0.000 0.323 209 W C 0.066 176.460 176.519 -0.209 0.000 1.243 209 W CA -0.726 56.418 57.345 -0.335 0.000 1.210 209 W CB 0.577 29.684 29.460 -0.589 0.000 1.149 209 W HN 0.454 nan 8.180 nan 0.000 0.562 210 I N 4.274 124.886 120.570 0.070 0.000 2.493 210 I HA 0.175 4.316 4.170 -0.049 0.000 0.279 210 I C -0.918 175.276 176.117 0.127 0.000 1.045 210 I CA -0.811 60.495 61.300 0.011 0.000 1.106 210 I CB 0.879 38.711 38.000 -0.280 0.000 1.216 210 I HN -0.095 nan 8.210 nan 0.000 0.459 211 V N 6.771 126.843 119.914 0.264 0.000 2.370 211 V HA 0.375 4.466 4.120 -0.049 0.000 0.279 211 V C 0.390 176.655 176.094 0.284 0.000 1.029 211 V CA -0.591 61.831 62.300 0.204 0.000 0.870 211 V CB 1.585 33.502 31.823 0.157 0.000 0.984 211 V HN 0.482 nan 8.190 nan 0.000 0.451 212 L N 4.429 125.720 121.223 0.114 0.000 2.416 212 L HA 0.284 4.594 4.340 -0.049 0.000 0.272 212 L C 1.661 178.612 176.870 0.134 0.000 1.161 212 L CA -0.078 54.809 54.840 0.079 0.000 0.845 212 L CB 0.515 42.579 42.059 0.008 0.000 1.119 212 L HN 0.715 nan 8.230 nan 0.000 0.464 213 K N 2.377 122.703 120.400 -0.123 0.000 2.097 213 K HA -0.083 4.208 4.320 -0.049 0.000 0.205 213 K C 0.680 177.289 176.600 0.016 0.000 1.050 213 K CA 0.948 57.102 56.287 -0.223 0.000 0.938 213 K CB 0.257 32.243 32.500 -0.856 0.000 0.718 213 K HN 0.632 nan 8.250 nan 0.000 0.442 214 E N 1.949 122.119 120.200 -0.050 0.000 2.194 214 E HA 0.175 4.496 4.350 -0.049 0.000 0.284 214 E C -2.424 174.201 176.600 0.041 0.000 1.035 214 E CA -2.802 53.591 56.400 -0.011 0.000 0.836 214 E CB 1.111 30.777 29.700 -0.058 0.000 1.070 214 E HN 0.103 nan 8.360 nan 0.000 0.401 215 P HA 0.175 nan 4.420 nan 0.000 0.276 215 P C -0.489 176.838 177.300 0.045 0.000 1.252 215 P CA -0.230 62.886 63.100 0.027 0.000 0.802 215 P CB 0.537 32.205 31.700 -0.053 0.000 1.035 216 I N -2.801 117.806 120.570 0.062 0.000 2.707 216 I HA 0.606 4.747 4.170 -0.049 0.000 0.309 216 I C -0.270 175.895 176.117 0.079 0.000 1.001 216 I CA -0.687 60.653 61.300 0.068 0.000 1.129 216 I CB 1.825 39.874 38.000 0.081 0.000 1.308 216 I HN 0.026 nan 8.210 nan 0.000 0.466 217 S N 2.828 118.566 115.700 0.064 0.000 2.525 217 S HA 0.698 5.139 4.470 -0.049 0.000 0.290 217 S C -0.293 174.331 174.600 0.040 0.000 1.152 217 S CA -0.648 57.586 58.200 0.056 0.000 1.072 217 S CB 1.714 64.939 63.200 0.041 0.000 1.027 217 S HN 0.624 nan 8.310 nan 0.000 0.500 218 V N 0.836 120.759 119.914 0.016 0.000 3.001 218 V HA 0.889 4.980 4.120 -0.049 0.000 0.314 218 V C 0.036 176.100 176.094 -0.049 0.000 1.099 218 V CA -1.076 61.205 62.300 -0.033 0.000 0.989 218 V CB 1.575 33.339 31.823 -0.098 0.000 1.040 218 V HN 0.852 nan 8.190 nan 0.000 0.434 219 S N 1.089 116.748 115.700 -0.068 0.000 2.652 219 S HA 0.332 4.773 4.470 -0.049 0.000 0.270 219 S C 1.337 175.880 174.600 -0.094 0.000 1.243 219 S CA 0.375 58.539 58.200 -0.060 0.000 0.999 219 S CB 1.279 64.451 63.200 -0.046 0.000 0.973 219 S HN 1.332 nan 8.310 nan 0.000 0.544 220 S N 0.631 116.291 115.700 -0.068 0.000 2.370 220 S HA -0.171 4.270 4.470 -0.049 0.000 0.226 220 S C 1.576 176.119 174.600 -0.095 0.000 1.033 220 S CA 1.913 60.070 58.200 -0.071 0.000 1.011 220 S CB -0.849 62.327 63.200 -0.040 0.000 0.852 220 S HN 0.799 nan 8.310 nan 0.000 0.457 221 E N 1.023 121.174 120.200 -0.083 0.000 2.106 221 E HA -0.094 4.227 4.350 -0.049 0.000 0.192 221 E C 2.358 178.880 176.600 -0.131 0.000 0.984 221 E CA 1.148 57.497 56.400 -0.084 0.000 0.806 221 E CB -0.241 29.424 29.700 -0.059 0.000 0.750 221 E HN 0.614 nan 8.360 nan 0.000 0.458 222 Q N -0.042 119.658 119.800 -0.166 0.000 2.050 222 Q HA -0.109 4.202 4.340 -0.049 0.000 0.202 222 Q C 2.231 177.947 176.000 -0.473 0.000 0.980 222 Q CA 1.536 57.186 55.803 -0.255 0.000 0.840 222 Q CB -0.026 28.572 28.738 -0.234 0.000 0.898 222 Q HN 0.195 nan 8.270 nan 0.000 0.424 223 V N 1.138 120.750 119.914 -0.503 0.000 2.515 223 V HA -0.232 3.859 4.120 -0.049 0.000 0.250 223 V C 2.198 178.072 176.094 -0.368 0.000 1.058 223 V CA 1.225 63.128 62.300 -0.663 0.000 1.064 223 V CB -0.525 31.062 31.823 -0.393 0.000 0.675 223 V HN 0.326 nan 8.190 nan 0.000 0.461 224 L N -0.276 120.824 121.223 -0.205 0.000 2.042 224 L HA -0.241 4.070 4.340 -0.049 0.000 0.210 224 L C 2.619 179.439 176.870 -0.084 0.000 1.076 224 L CA 1.840 56.621 54.840 -0.099 0.000 0.749 224 L CB -0.529 41.490 42.059 -0.067 0.000 0.893 224 L HN 0.282 nan 8.230 nan 0.000 0.432 225 K N -0.969 119.364 120.400 -0.112 0.000 2.209 225 K HA -0.158 4.133 4.320 -0.049 0.000 0.204 225 K C 1.996 178.580 176.600 -0.026 0.000 1.048 225 K CA 1.101 57.348 56.287 -0.067 0.000 0.940 225 K CB -0.140 32.317 32.500 -0.072 0.000 0.729 225 K HN 0.101 nan 8.250 nan 0.000 0.451 226 F N 1.327 121.036 119.950 -0.401 0.000 2.186 226 F HA -0.079 4.426 4.527 -0.036 0.000 0.299 226 F C 1.900 177.488 175.800 -0.353 0.000 1.090 226 F CA 1.079 58.678 58.000 -0.667 0.000 1.307 226 F CB -0.481 37.714 39.000 -1.342 0.000 1.019 226 F HN -0.071 nan 8.300 nan 0.000 0.489 227 R N 0.213 120.742 120.500 0.049 0.000 2.339 227 R HA -0.041 4.270 4.340 -0.049 0.000 0.199 227 R C 1.515 177.886 176.300 0.119 0.000 1.018 227 R CA 0.403 56.631 56.100 0.214 0.000 1.036 227 R CB -0.160 30.242 30.300 0.171 0.000 0.899 227 R HN 0.275 nan 8.270 nan 0.000 0.473 228 K N 0.292 120.719 120.400 0.046 0.000 2.393 228 K HA 0.143 4.434 4.320 -0.049 0.000 0.193 228 K C 0.484 177.081 176.600 -0.004 0.000 1.026 228 K CA 0.080 56.373 56.287 0.010 0.000 1.064 228 K CB 0.376 32.865 32.500 -0.018 0.000 0.833 228 K HN 0.087 nan 8.250 nan 0.000 0.521 229 L N 1.201 122.429 121.223 0.009 0.000 2.476 229 L HA 0.062 4.373 4.340 -0.049 0.000 0.255 229 L C 0.165 177.012 176.870 -0.039 0.000 1.218 229 L CA -0.022 54.812 54.840 -0.011 0.000 0.819 229 L CB 0.302 42.391 42.059 0.050 0.000 1.119 229 L HN 0.111 nan 8.230 nan 0.000 0.485 230 N N -0.778 117.890 118.700 -0.053 0.000 2.272 230 N HA 0.283 4.993 4.740 -0.049 0.000 0.305 230 N C -0.065 175.409 175.510 -0.060 0.000 1.103 230 N CA -0.726 52.285 53.050 -0.064 0.000 0.791 230 N CB 1.789 40.273 38.487 -0.005 0.000 1.356 230 N HN 0.336 nan 8.380 nan 0.000 0.486 231 F N 0.521 120.485 119.950 0.023 0.000 2.234 231 F HA -0.035 4.440 4.527 -0.087 0.000 0.296 231 F C 1.669 177.429 175.800 -0.067 0.000 1.089 231 F CA 0.383 58.365 58.000 -0.029 0.000 1.343 231 F CB -0.264 38.728 39.000 -0.013 0.000 1.040 231 F HN 0.498 nan 8.300 nan 0.000 0.498 232 N N 0.757 119.554 118.700 0.162 0.000 2.424 232 N HA 0.172 4.883 4.740 -0.049 0.000 0.257 232 N C 0.439 175.966 175.510 0.028 0.000 1.250 232 N CA 0.265 53.358 53.050 0.071 0.000 0.946 232 N CB 0.733 39.263 38.487 0.071 0.000 1.175 232 N HN 0.108 nan 8.380 nan 0.000 0.477 233 G N -0.645 108.161 108.800 0.009 0.000 2.537 233 G HA2 0.122 4.053 3.960 -0.049 0.000 0.273 233 G HA3 0.122 4.053 3.960 -0.049 0.000 0.273 233 G C -0.379 174.523 174.900 0.002 0.000 1.189 233 G CA -0.558 44.540 45.100 -0.003 0.000 0.881 233 G HN 0.754 nan 8.290 nan 0.000 0.535 234 E N -0.637 119.560 120.200 -0.004 0.000 2.442 234 E HA 0.306 4.626 4.350 -0.049 0.000 0.262 234 E C 1.390 177.990 176.600 -0.000 0.000 1.004 234 E CA 1.007 57.405 56.400 -0.004 0.000 0.928 234 E CB 0.098 29.793 29.700 -0.008 0.000 0.937 234 E HN 1.041 nan 8.360 nan 0.000 0.446 235 G N 3.228 112.029 108.800 0.002 0.000 2.155 235 G HA2 -0.309 3.622 3.960 -0.049 0.000 0.257 235 G HA3 -0.309 3.622 3.960 -0.049 0.000 0.257 235 G C -0.147 174.757 174.900 0.007 0.000 0.983 235 G CA 0.669 45.771 45.100 0.003 0.000 0.676 235 G HN 0.579 nan 8.290 nan 0.000 0.528 236 E N 0.201 120.408 120.200 0.011 0.000 2.249 236 E HA 0.510 4.831 4.350 -0.049 0.000 0.263 236 E C -2.477 174.137 176.600 0.022 0.000 0.950 236 E CA -2.308 54.102 56.400 0.016 0.000 0.827 236 E CB 1.259 30.970 29.700 0.019 0.000 1.220 236 E HN 0.081 nan 8.360 nan 0.000 0.411 237 P HA -0.064 nan 4.420 nan 0.000 0.265 237 P C -0.810 176.517 177.300 0.045 0.000 1.193 237 P CA 0.245 63.364 63.100 0.032 0.000 0.765 237 P CB 0.380 32.100 31.700 0.032 0.000 0.823 238 E N 2.712 122.938 120.200 0.044 0.000 2.324 238 E HA 0.037 4.358 4.350 -0.049 0.000 0.271 238 E C -0.624 176.023 176.600 0.078 0.000 1.028 238 E CA -0.132 56.299 56.400 0.053 0.000 0.890 238 E CB 0.316 30.039 29.700 0.038 0.000 1.004 238 E HN 0.387 nan 8.360 nan 0.000 0.431 239 E N 4.840 125.104 120.200 0.106 0.000 2.255 239 E HA 0.258 4.578 4.350 -0.049 0.000 0.256 239 E C -0.679 176.003 176.600 0.135 0.000 0.887 239 E CA -0.450 56.053 56.400 0.172 0.000 0.782 239 E CB 1.295 31.157 29.700 0.270 0.000 1.214 239 E HN 0.420 nan 8.360 nan 0.000 0.417 240 L N 2.775 124.047 121.223 0.082 0.000 2.456 240 L HA 0.182 4.493 4.340 -0.049 0.000 0.272 240 L C 0.500 177.210 176.870 -0.266 0.000 1.189 240 L CA 0.035 54.862 54.840 -0.021 0.000 0.846 240 L CB 0.381 42.465 42.059 0.042 0.000 1.111 240 L HN 0.570 nan 8.230 nan 0.000 0.475 241 M N 5.725 125.053 119.600 -0.454 0.000 2.383 241 M HA 0.367 4.818 4.480 -0.049 0.000 0.337 241 M C -0.816 175.285 176.300 -0.331 0.000 1.422 241 M CA -0.355 54.292 55.300 -1.088 0.000 1.333 241 M CB 0.021 32.283 32.600 -0.564 0.000 1.488 241 M HN 0.460 nan 8.290 nan 0.000 0.454 242 V N 1.120 120.849 119.914 -0.307 0.000 3.114 242 V HA 0.568 4.659 4.120 -0.049 0.000 0.308 242 V C -0.505 175.571 176.094 -0.031 0.000 1.168 242 V CA -0.938 61.340 62.300 -0.037 0.000 1.015 242 V CB 1.975 33.897 31.823 0.166 0.000 1.050 242 V HN 0.768 nan 8.190 nan 0.000 0.433 243 D N 2.113 122.518 120.400 0.009 0.000 2.723 243 D HA -0.150 4.461 4.640 -0.049 0.000 0.236 243 D C 0.197 176.266 176.300 -0.384 0.000 1.138 243 D CA 1.407 55.417 54.000 0.018 0.000 0.676 243 D CB -0.964 39.848 40.800 0.020 0.000 1.069 243 D HN 1.073 nan 8.370 nan 0.000 0.430 244 N N 0.454 118.869 118.700 -0.474 0.000 2.994 244 N HA 0.094 4.805 4.740 -0.049 0.000 0.306 244 N C -0.120 175.078 175.510 -0.520 0.000 1.348 244 N CA -0.607 51.755 53.050 -1.148 0.000 1.109 244 N CB -0.457 37.558 38.487 -0.786 0.000 1.415 244 N HN 0.455 nan 8.380 nan 0.000 0.529 245 W N -0.431 120.710 121.300 -0.265 0.000 2.819 245 W HA 0.545 5.175 4.660 -0.049 0.000 0.337 245 W C -0.673 175.956 176.519 0.184 0.000 1.077 245 W CA -1.055 56.326 57.345 0.061 0.000 1.226 245 W CB 0.883 30.375 29.460 0.053 0.000 1.419 245 W HN -0.109 nan 8.180 nan 0.000 0.502 246 R N 3.661 124.400 120.500 0.399 0.000 2.368 246 R HA 0.436 4.747 4.340 -0.049 0.000 0.302 246 R C -2.175 174.280 176.300 0.258 0.000 1.002 246 R CA -1.503 54.706 56.100 0.181 0.000 0.929 246 R CB 1.434 31.846 30.300 0.187 0.000 1.073 246 R HN 0.141 nan 8.270 nan 0.000 0.464 247 P HA 0.069 nan 4.420 nan 0.000 0.272 247 P C -1.031 176.310 177.300 0.068 0.000 1.240 247 P CA -0.318 62.921 63.100 0.230 0.000 0.791 247 P CB 0.575 32.347 31.700 0.121 0.000 0.978 248 A N 1.951 124.794 122.820 0.038 0.000 2.498 248 A HA 0.158 4.449 4.320 -0.049 0.000 0.239 248 A C 0.362 177.919 177.584 -0.045 0.000 1.068 248 A CA 0.165 52.175 52.037 -0.044 0.000 0.766 248 A CB -0.416 18.551 19.000 -0.055 0.000 1.003 248 A HN 0.432 nan 8.150 nan 0.000 0.497 249 Q N 0.826 120.590 119.800 -0.060 0.000 2.248 249 Q HA 0.480 4.791 4.340 -0.049 0.000 0.263 249 Q C -2.513 173.458 176.000 -0.048 0.000 1.007 249 Q CA -2.073 53.705 55.803 -0.042 0.000 0.877 249 Q CB 0.463 29.190 28.738 -0.019 0.000 1.315 249 Q HN 0.481 nan 8.270 nan 0.000 0.454 250 P HA 0.003 nan 4.420 nan 0.000 0.268 250 P C 0.540 177.821 177.300 -0.032 0.000 1.204 250 P CA -0.158 62.921 63.100 -0.035 0.000 0.768 250 P CB 0.516 32.202 31.700 -0.023 0.000 0.842 251 L N 3.462 124.656 121.223 -0.048 0.000 2.141 251 L HA -0.101 4.210 4.340 -0.049 0.000 0.209 251 L C 1.157 178.024 176.870 -0.005 0.000 1.094 251 L CA 1.597 56.408 54.840 -0.049 0.000 0.763 251 L CB -0.850 41.161 42.059 -0.080 0.000 0.908 251 L HN 0.454 nan 8.230 nan 0.000 0.437 252 K N -1.089 119.308 120.400 -0.004 0.000 1.882 252 K HA -0.389 3.902 4.320 -0.049 0.000 0.199 252 K C 0.540 177.150 176.600 0.016 0.000 1.562 252 K CA 1.766 58.059 56.287 0.010 0.000 0.515 252 K CB -1.251 31.262 32.500 0.021 0.000 0.682 252 K HN 0.309 nan 8.250 nan 0.000 0.843 253 N N 1.688 120.405 118.700 0.028 0.000 3.091 253 N HA 0.054 4.765 4.740 -0.049 0.000 0.301 253 N C -0.907 174.631 175.510 0.045 0.000 1.325 253 N CA -0.009 53.060 53.050 0.031 0.000 1.143 253 N CB 0.142 38.648 38.487 0.032 0.000 1.450 253 N HN 0.132 nan 8.380 nan 0.000 0.542 254 R N 0.105 120.633 120.500 0.046 0.000 2.854 254 R HA 0.311 4.622 4.340 -0.049 0.000 0.271 254 R C -0.886 175.447 176.300 0.055 0.000 0.994 254 R CA -0.836 55.309 56.100 0.074 0.000 0.945 254 R CB 1.864 32.240 30.300 0.127 0.000 1.194 254 R HN 0.210 nan 8.270 nan 0.000 0.476 255 Q N 2.416 122.263 119.800 0.078 0.000 2.333 255 Q HA 0.429 4.739 4.340 -0.049 0.000 0.267 255 Q C -1.194 174.866 176.000 0.101 0.000 1.012 255 Q CA -0.583 55.258 55.803 0.064 0.000 0.824 255 Q CB 1.456 30.228 28.738 0.056 0.000 1.290 255 Q HN 0.555 nan 8.270 nan 0.000 0.449 256 I N 3.744 124.356 120.570 0.069 0.000 2.342 256 I HA 0.292 4.433 4.170 -0.049 0.000 0.291 256 I C -0.141 176.065 176.117 0.148 0.000 1.010 256 I CA -0.480 60.893 61.300 0.122 0.000 1.308 256 I CB 1.115 39.117 38.000 0.003 0.000 1.400 256 I HN 0.545 nan 8.210 nan 0.000 0.488 257 K N 5.101 125.620 120.400 0.198 0.000 2.156 257 K HA 0.786 5.077 4.320 -0.049 0.000 0.254 257 K C -0.671 176.025 176.600 0.159 0.000 0.950 257 K CA -0.715 55.650 56.287 0.130 0.000 0.849 257 K CB 2.159 34.709 32.500 0.083 0.000 1.100 257 K HN 0.660 nan 8.250 nan 0.000 0.434 258 A N 0.631 123.454 122.820 0.005 0.000 2.340 258 A HA 0.309 4.600 4.320 -0.049 0.000 0.331 258 A C 0.605 177.978 177.584 -0.351 0.000 1.140 258 A CA -0.637 51.251 52.037 -0.249 0.000 0.801 258 A CB 1.057 19.725 19.000 -0.554 0.000 1.234 258 A HN 0.767 nan 8.150 nan 0.000 0.469 259 S N 0.299 115.698 115.700 -0.501 0.000 2.575 259 S HA 0.382 4.822 4.470 -0.049 0.000 0.215 259 S C 0.104 174.714 174.600 0.016 0.000 0.966 259 S CA 0.250 58.198 58.200 -0.421 0.000 0.911 259 S CB -0.793 61.810 63.200 -0.995 0.000 0.780 259 S HN 1.216 nan 8.310 nan 0.000 0.514 260 F N 0.204 120.137 119.950 -0.027 0.000 2.692 260 F HA 0.882 5.379 4.527 -0.049 0.000 0.320 260 F C -0.870 174.812 175.800 -0.197 0.000 1.123 260 F CA -1.448 56.494 58.000 -0.097 0.000 0.961 260 F CB 1.008 39.877 39.000 -0.218 0.000 1.383 260 F HN 0.053 nan 8.300 nan 0.000 0.483 261 K N 0.000 120.221 120.400 -0.298 0.000 2.780 261 K HA 0.000 4.291 4.320 -0.049 0.000 0.191 261 K CA 0.000 56.073 56.287 -0.357 0.000 0.838 261 K CB 0.000 32.106 32.500 -0.657 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543