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 2hoc_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 0.000 175.380 175.328 0.087 0.000 0.993 3 H CA 0.000 56.071 56.048 0.039 0.000 1.023 3 H CB 0.000 29.782 29.762 0.033 0.000 1.292 4 H N 2.685 121.823 119.070 0.112 0.000 2.897 4 H HA -0.004 4.524 4.556 -0.046 0.000 0.347 4 H C -0.079 175.285 175.328 0.059 0.000 1.068 4 H CA 0.460 56.538 56.048 0.049 0.000 1.426 4 H CB 0.161 29.927 29.762 0.007 0.000 1.410 4 H HN 0.544 nan 8.280 nan 0.000 0.597 5 W N 4.321 125.615 121.300 -0.010 0.000 2.148 5 W HA 0.423 5.057 4.660 -0.043 0.000 0.347 5 W C -0.593 176.059 176.519 0.221 0.000 1.288 5 W CA -0.048 57.332 57.345 0.058 0.000 1.252 5 W CB -0.210 29.061 29.460 -0.316 0.000 1.156 5 W HN 0.673 nan 8.180 nan 0.000 0.580 6 G N 1.522 110.520 108.800 0.330 0.000 2.677 6 G HA2 0.399 4.311 3.960 -0.081 0.000 0.283 6 G HA3 0.399 4.311 3.960 -0.081 0.000 0.283 6 G C -1.960 172.970 174.900 0.050 0.000 1.221 6 G CA -0.783 44.312 45.100 -0.009 0.000 0.851 6 G HN 0.454 nan 8.290 nan 0.000 0.504 7 Y N 0.871 121.182 120.300 0.019 0.000 2.716 7 Y HA 0.499 4.993 4.550 -0.093 0.000 0.260 7 Y C 1.322 177.194 175.900 -0.046 0.000 1.141 7 Y CA -0.248 57.870 58.100 0.031 0.000 1.168 7 Y CB 0.999 39.469 38.460 0.017 0.000 1.189 7 Y HN 0.655 nan 8.280 nan 0.000 0.549 8 G N 0.063 108.898 108.800 0.058 0.000 2.522 8 G HA2 0.144 4.056 3.960 -0.081 0.000 0.304 8 G HA3 0.144 4.056 3.960 -0.081 0.000 0.304 8 G C 0.766 175.679 174.900 0.022 0.000 1.210 8 G CA -0.551 44.578 45.100 0.048 0.000 0.960 8 G HN 0.223 nan 8.290 nan 0.000 0.497 9 K N -1.239 119.159 120.400 -0.003 0.000 2.209 9 K HA -0.113 4.158 4.320 -0.081 0.000 0.204 9 K C 1.480 177.911 176.600 -0.281 0.000 1.048 9 K CA 1.364 57.570 56.287 -0.134 0.000 0.940 9 K CB -0.062 32.314 32.500 -0.208 0.000 0.729 9 K HN 0.644 nan 8.250 nan 0.000 0.451 10 H N -1.079 117.942 119.070 -0.082 0.000 2.652 10 H HA 0.098 4.605 4.556 -0.083 0.000 0.274 10 H C 0.204 175.124 175.328 -0.679 0.000 1.021 10 H CA 0.422 56.253 56.048 -0.361 0.000 1.187 10 H CB 0.529 30.180 29.762 -0.185 0.000 1.505 10 H HN 0.336 nan 8.280 nan 0.000 0.530 11 N N -0.411 118.180 118.700 -0.182 0.000 2.217 11 N HA 0.105 4.797 4.740 -0.081 0.000 0.239 11 N C 0.589 176.248 175.510 0.248 0.000 1.330 11 N CA 0.169 53.231 53.050 0.020 0.000 0.838 11 N CB -0.005 38.549 38.487 0.112 0.000 1.287 11 N HN 0.158 nan 8.380 nan 0.000 0.498 12 G N 1.442 110.323 108.800 0.134 0.000 2.553 12 G HA2 0.324 4.236 3.960 -0.081 0.000 0.278 12 G HA3 0.324 4.236 3.960 -0.081 0.000 0.278 12 G C -1.493 173.030 174.900 -0.628 0.000 1.349 12 G CA -1.112 43.952 45.100 -0.060 0.000 1.037 12 G HN -0.096 nan 8.290 nan 0.000 0.508 13 P HA -0.149 nan 4.420 nan 0.000 0.218 13 P C 1.493 178.279 177.300 -0.858 0.000 1.154 13 P CA 1.250 63.297 63.100 -1.755 0.000 0.872 13 P CB 0.224 31.281 31.700 -1.073 0.000 0.790 14 E N -2.086 117.833 120.200 -0.469 0.000 2.516 14 E HA -0.126 4.176 4.350 -0.081 0.000 0.199 14 E C 1.488 177.968 176.600 -0.200 0.000 1.069 14 E CA 0.825 57.054 56.400 -0.285 0.000 0.876 14 E CB -0.597 28.931 29.700 -0.286 0.000 0.843 14 E HN 0.554 nan 8.360 nan 0.000 0.530 15 H N -2.039 116.989 119.070 -0.069 0.000 2.729 15 H HA 0.018 4.527 4.556 -0.079 0.000 0.263 15 H C 1.269 176.704 175.328 0.179 0.000 0.961 15 H CA -0.041 56.050 56.048 0.072 0.000 1.217 15 H CB 0.191 30.007 29.762 0.090 0.000 1.447 15 H HN 0.195 nan 8.280 nan 0.000 0.496 16 W N 2.057 123.452 121.300 0.159 0.000 2.325 16 W HA -0.194 4.418 4.660 -0.079 0.000 0.299 16 W C 2.480 179.087 176.519 0.147 0.000 1.215 16 W CA 1.545 58.986 57.345 0.160 0.000 1.244 16 W CB -1.412 28.071 29.460 0.039 0.000 1.140 16 W HN 0.582 nan 8.180 nan 0.000 0.523 17 H N -0.539 118.699 119.070 0.280 0.000 2.460 17 H HA -0.105 4.403 4.556 -0.080 0.000 0.297 17 H C 1.895 177.278 175.328 0.091 0.000 1.103 17 H CA 2.079 58.222 56.048 0.158 0.000 1.292 17 H CB -0.723 29.082 29.762 0.072 0.000 1.376 17 H HN 0.059 nan 8.280 nan 0.000 0.531 18 K N -0.019 120.045 120.400 -0.561 0.000 2.057 18 K HA -0.125 4.147 4.320 -0.081 0.000 0.207 18 K C 1.331 177.783 176.600 -0.246 0.000 1.049 18 K CA 1.640 57.684 56.287 -0.405 0.000 0.931 18 K CB 0.108 32.401 32.500 -0.345 0.000 0.714 18 K HN 0.483 nan 8.250 nan 0.000 0.440 19 D N -0.997 119.222 120.400 -0.301 0.000 2.355 19 D HA 0.031 4.623 4.640 -0.081 0.000 0.206 19 D C -0.332 175.430 176.300 -0.898 0.000 1.010 19 D CA 0.611 54.232 54.000 -0.631 0.000 0.875 19 D CB 0.510 40.784 40.800 -0.878 0.000 0.966 19 D HN 0.028 nan 8.370 nan 0.000 0.512 20 F N 0.300 120.215 119.950 -0.057 0.000 2.564 20 F HA 0.316 4.793 4.527 -0.082 0.000 0.361 20 F C -1.848 173.959 175.800 0.012 0.000 1.161 20 F CA -2.131 55.836 58.000 -0.056 0.000 1.198 20 F CB 1.726 40.651 39.000 -0.126 0.000 1.424 20 F HN -0.251 nan 8.300 nan 0.000 0.517 21 P HA -0.248 nan 4.420 nan 0.000 0.217 21 P C 2.005 179.375 177.300 0.116 0.000 1.151 21 P CA 1.221 64.384 63.100 0.105 0.000 0.849 21 P CB 0.313 32.042 31.700 0.049 0.000 0.787 22 I N -0.620 120.016 120.570 0.110 0.000 2.953 22 I HA -0.168 3.953 4.170 -0.081 0.000 0.271 22 I C 1.827 178.004 176.117 0.100 0.000 1.286 22 I CA 0.460 61.813 61.300 0.088 0.000 1.449 22 I CB -1.048 36.994 38.000 0.070 0.000 1.086 22 I HN -0.154 nan 8.210 nan 0.000 0.483 23 A N -0.110 122.798 122.820 0.147 0.000 2.032 23 A HA -0.208 4.064 4.320 -0.081 0.000 0.221 23 A C 2.062 179.703 177.584 0.095 0.000 1.165 23 A CA 1.560 53.691 52.037 0.157 0.000 0.645 23 A CB -0.460 18.693 19.000 0.255 0.000 0.807 23 A HN 0.522 nan 8.150 nan 0.000 0.453 24 K N -0.203 120.241 120.400 0.073 0.000 2.498 24 K HA 0.243 4.515 4.320 -0.081 0.000 0.207 24 K C 0.941 177.558 176.600 0.029 0.000 1.033 24 K CA 0.091 56.394 56.287 0.026 0.000 1.138 24 K CB 0.586 33.082 32.500 -0.007 0.000 0.860 24 K HN 0.383 nan 8.250 nan 0.000 0.490 25 G N 1.079 109.907 108.800 0.046 0.000 2.583 25 G HA2 -0.062 3.849 3.960 -0.081 0.000 0.275 25 G HA3 -0.062 3.849 3.960 -0.081 0.000 0.275 25 G C 0.605 175.529 174.900 0.040 0.000 1.342 25 G CA -0.268 44.858 45.100 0.043 0.000 1.030 25 G HN 0.085 nan 8.290 nan 0.000 0.520 26 E N -0.591 119.636 120.200 0.044 0.000 2.318 26 E HA -0.013 4.289 4.350 -0.081 0.000 0.193 26 E C 1.371 178.012 176.600 0.068 0.000 0.998 26 E CA 0.432 56.860 56.400 0.046 0.000 0.859 26 E CB 0.266 29.991 29.700 0.041 0.000 0.812 26 E HN 0.613 nan 8.360 nan 0.000 0.492 27 R N 0.690 121.243 120.500 0.087 0.000 2.738 27 R HA 0.270 4.562 4.340 -0.081 0.000 0.280 27 R C -0.095 176.300 176.300 0.157 0.000 1.456 27 R CA -0.396 55.785 56.100 0.134 0.000 1.612 27 R CB 0.354 30.740 30.300 0.143 0.000 1.286 27 R HN -0.277 nan 8.270 nan 0.000 0.660 28 Q N 0.761 120.637 119.800 0.127 0.000 2.260 28 Q HA 0.430 4.721 4.340 -0.081 0.000 0.242 28 Q C -0.447 175.632 176.000 0.132 0.000 0.932 28 Q CA -0.236 55.639 55.803 0.120 0.000 0.891 28 Q CB 2.103 30.887 28.738 0.076 0.000 1.222 28 Q HN 0.470 nan 8.270 nan 0.000 0.453 29 S N 2.107 117.873 115.700 0.110 0.000 2.600 29 S HA 0.662 5.084 4.470 -0.081 0.000 0.300 29 S C -2.356 172.187 174.600 -0.096 0.000 1.087 29 S CA -1.133 57.055 58.200 -0.020 0.000 0.965 29 S CB 2.098 65.251 63.200 -0.078 0.000 1.089 29 S HN 0.451 nan 8.310 nan 0.000 0.496 30 P HA 0.510 nan 4.420 nan 0.000 0.282 30 P C -0.973 176.123 177.300 -0.340 0.000 1.287 30 P CA -0.437 62.262 63.100 -0.668 0.000 0.792 30 P CB 0.639 31.798 31.700 -0.902 0.000 1.163 31 V N -4.277 115.437 119.914 -0.333 0.000 3.160 31 V HA 0.558 4.630 4.120 -0.081 0.000 0.310 31 V C -0.782 175.235 176.094 -0.128 0.000 1.181 31 V CA -1.099 61.074 62.300 -0.211 0.000 1.047 31 V CB 1.433 33.047 31.823 -0.349 0.000 1.068 31 V HN 0.447 nan 8.190 nan 0.000 0.441 32 D N 1.161 121.487 120.400 -0.123 0.000 2.304 32 D HA 0.380 4.972 4.640 -0.081 0.000 0.250 32 D C -0.377 175.826 176.300 -0.161 0.000 1.107 32 D CA -0.381 53.559 54.000 -0.099 0.000 0.885 32 D CB 1.011 41.758 40.800 -0.089 0.000 1.192 32 D HN 0.546 nan 8.370 nan 0.000 0.436 33 I N 3.743 124.199 120.570 -0.190 0.000 2.287 33 I HA 0.101 4.222 4.170 -0.081 0.000 0.290 33 I C 0.050 175.949 176.117 -0.364 0.000 1.069 33 I CA -0.463 60.617 61.300 -0.367 0.000 1.237 33 I CB 0.392 38.021 38.000 -0.619 0.000 1.418 33 I HN 0.459 nan 8.210 nan 0.000 0.481 34 D N 5.220 125.462 120.400 -0.263 0.000 2.402 34 D HA 0.012 4.603 4.640 -0.081 0.000 0.235 34 D C 1.584 177.764 176.300 -0.201 0.000 1.226 34 D CA -0.051 53.847 54.000 -0.169 0.000 0.918 34 D CB 0.950 41.700 40.800 -0.083 0.000 1.043 34 D HN 0.646 nan 8.370 nan 0.000 0.506 35 T N 1.301 115.701 114.554 -0.257 0.000 2.778 35 T HA -0.242 4.059 4.350 -0.081 0.000 0.269 35 T C 1.546 176.159 174.700 -0.145 0.000 1.050 35 T CA 1.139 63.124 62.100 -0.191 0.000 1.137 35 T CB -0.312 68.473 68.868 -0.138 0.000 0.860 35 T HN 0.481 nan 8.240 nan 0.000 0.468 36 H N 0.740 119.826 119.070 0.025 0.000 2.436 36 H HA 0.105 4.613 4.556 -0.080 0.000 0.294 36 H C 2.290 177.627 175.328 0.015 0.000 1.048 36 H CA 1.641 57.708 56.048 0.031 0.000 1.353 36 H CB -0.378 29.394 29.762 0.017 0.000 1.414 36 H HN 0.437 nan 8.280 nan 0.000 0.536 37 T N 0.662 115.270 114.554 0.089 0.000 3.067 37 T HA 0.199 4.501 4.350 -0.081 0.000 0.257 37 T C 1.066 175.778 174.700 0.019 0.000 1.105 37 T CA 0.289 62.414 62.100 0.042 0.000 1.104 37 T CB -0.112 68.763 68.868 0.010 0.000 0.925 37 T HN 0.310 nan 8.240 nan 0.000 0.498 38 A N 1.970 124.794 122.820 0.006 0.000 2.477 38 A HA 0.417 4.689 4.320 -0.081 0.000 0.246 38 A C 0.271 177.882 177.584 0.045 0.000 1.078 38 A CA -0.083 51.972 52.037 0.029 0.000 0.770 38 A CB 0.160 19.200 19.000 0.067 0.000 1.011 38 A HN 0.313 nan 8.150 nan 0.000 0.494 39 K N 2.168 122.590 120.400 0.035 0.000 2.221 39 K HA 0.365 4.637 4.320 -0.081 0.000 0.258 39 K C -0.948 175.649 176.600 -0.005 0.000 0.944 39 K CA -0.607 55.696 56.287 0.026 0.000 0.823 39 K CB 0.926 33.439 32.500 0.022 0.000 1.113 39 K HN 0.716 nan 8.250 nan 0.000 0.431 40 Y N 2.825 123.052 120.300 -0.123 0.000 2.511 40 Y HA 0.037 4.538 4.550 -0.081 0.000 0.332 40 Y C -0.456 175.385 175.900 -0.099 0.000 1.177 40 Y CA 0.340 58.335 58.100 -0.174 0.000 1.422 40 Y CB 0.762 39.123 38.460 -0.166 0.000 1.271 40 Y HN 0.568 nan 8.280 nan 0.000 0.550 41 D N 7.549 127.418 120.400 -0.885 0.000 2.481 41 D HA 0.316 4.908 4.640 -0.081 0.000 0.246 41 D C -2.311 173.453 176.300 -0.893 0.000 1.109 41 D CA -2.579 51.023 54.000 -0.663 0.000 0.845 41 D CB 2.168 42.783 40.800 -0.308 0.000 1.160 41 D HN 0.324 nan 8.370 nan 0.000 0.534 42 P HA -0.055 nan 4.420 nan 0.000 0.222 42 P C 1.139 178.339 177.300 -0.167 0.000 1.153 42 P CA 0.717 63.620 63.100 -0.329 0.000 0.798 42 P CB 0.231 31.883 31.700 -0.080 0.000 0.796 43 S N -1.155 114.458 115.700 -0.146 0.000 2.555 43 S HA -0.016 4.406 4.470 -0.081 0.000 0.230 43 S C 0.799 175.362 174.600 -0.062 0.000 0.978 43 S CA 0.229 58.384 58.200 -0.076 0.000 0.934 43 S CB -1.247 61.920 63.200 -0.055 0.000 0.766 43 S HN 0.056 nan 8.310 nan 0.000 0.533 44 L N 2.342 123.507 121.223 -0.096 0.000 2.418 44 L HA 0.243 4.534 4.340 -0.081 0.000 0.274 44 L C 0.528 177.399 176.870 0.002 0.000 1.135 44 L CA -0.143 54.678 54.840 -0.031 0.000 0.870 44 L CB 0.476 42.509 42.059 -0.043 0.000 1.154 44 L HN 0.156 nan 8.230 nan 0.000 0.462 45 K N 4.423 124.836 120.400 0.022 0.000 2.168 45 K HA 0.299 4.570 4.320 -0.081 0.000 0.258 45 K C -2.236 174.392 176.600 0.046 0.000 1.010 45 K CA -1.661 54.639 56.287 0.022 0.000 0.929 45 K CB 0.366 32.869 32.500 0.006 0.000 0.998 45 K HN 0.271 nan 8.250 nan 0.000 0.479 46 P HA -0.084 nan 4.420 nan 0.000 0.264 46 P C -0.876 176.440 177.300 0.027 0.000 1.183 46 P CA -0.152 62.975 63.100 0.045 0.000 0.763 46 P CB 0.364 32.075 31.700 0.019 0.000 0.807 47 L N 3.244 124.497 121.223 0.051 0.000 2.380 47 L HA 0.394 4.686 4.340 -0.081 0.000 0.273 47 L C 0.086 176.905 176.870 -0.086 0.000 1.138 47 L CA 0.499 55.310 54.840 -0.047 0.000 0.832 47 L CB 0.656 42.674 42.059 -0.068 0.000 1.124 47 L HN 0.215 nan 8.230 nan 0.000 0.454 48 S N 4.136 119.757 115.700 -0.132 0.000 2.596 48 S HA 0.645 5.067 4.470 -0.081 0.000 0.318 48 S C -1.092 173.388 174.600 -0.199 0.000 1.097 48 S CA -0.642 57.478 58.200 -0.133 0.000 1.080 48 S CB 0.819 63.963 63.200 -0.094 0.000 0.991 48 S HN 0.434 nan 8.310 nan 0.000 0.471 49 V N 5.298 125.064 119.914 -0.246 0.000 2.275 49 V HA 0.399 4.471 4.120 -0.081 0.000 0.272 49 V C -0.242 175.636 176.094 -0.359 0.000 1.028 49 V CA -0.620 61.429 62.300 -0.418 0.000 0.810 49 V CB 1.090 32.583 31.823 -0.550 0.000 1.043 49 V HN 0.877 nan 8.190 nan 0.000 0.453 50 S N 4.741 120.317 115.700 -0.207 0.000 2.567 50 S HA 0.438 4.860 4.470 -0.081 0.000 0.262 50 S C 0.201 174.896 174.600 0.158 0.000 1.237 50 S CA -0.438 57.735 58.200 -0.046 0.000 1.093 50 S CB -0.068 63.129 63.200 -0.006 0.000 1.095 50 S HN 0.737 nan 8.310 nan 0.000 0.489 51 Y N 1.164 121.449 120.300 -0.025 0.000 2.555 51 Y HA 0.039 4.542 4.550 -0.078 0.000 0.259 51 Y C 2.076 177.973 175.900 -0.005 0.000 1.179 51 Y CA -0.603 57.483 58.100 -0.023 0.000 1.230 51 Y CB 0.364 38.805 38.460 -0.032 0.000 1.146 51 Y HN 0.609 nan 8.280 nan 0.000 0.526 52 D N 0.538 121.020 120.400 0.137 0.000 2.218 52 D HA -0.209 4.382 4.640 -0.081 0.000 0.204 52 D C 1.253 177.596 176.300 0.071 0.000 0.976 52 D CA 1.125 55.173 54.000 0.080 0.000 0.853 52 D CB 0.144 40.970 40.800 0.044 0.000 0.939 52 D HN 0.281 nan 8.370 nan 0.000 0.481 53 Q N 0.325 120.172 119.800 0.078 0.000 2.222 53 Q HA 0.387 4.678 4.340 -0.081 0.000 0.206 53 Q C -0.265 175.786 176.000 0.085 0.000 0.877 53 Q CA -0.256 55.588 55.803 0.067 0.000 0.958 53 Q CB 0.507 29.278 28.738 0.054 0.000 1.075 53 Q HN 0.370 nan 8.270 nan 0.000 0.483 54 A N 0.064 122.945 122.820 0.101 0.000 2.511 54 A HA 0.300 4.572 4.320 -0.081 0.000 0.242 54 A C -0.116 177.608 177.584 0.232 0.000 1.069 54 A CA 0.340 52.464 52.037 0.145 0.000 0.763 54 A CB 0.266 19.327 19.000 0.102 0.000 1.001 54 A HN 0.208 nan 8.150 nan 0.000 0.498 55 T N 2.692 117.442 114.554 0.326 0.000 2.977 55 T HA 0.415 4.717 4.350 -0.081 0.000 0.346 55 T C 0.227 175.021 174.700 0.156 0.000 1.140 55 T CA -0.091 62.136 62.100 0.212 0.000 1.040 55 T CB 0.291 69.240 68.868 0.135 0.000 1.046 55 T HN 0.901 nan 8.240 nan 0.000 0.494 56 S N 3.112 118.777 115.700 -0.057 0.000 2.580 56 S HA 0.481 4.903 4.470 -0.081 0.000 0.274 56 S C 0.860 175.321 174.600 -0.233 0.000 1.329 56 S CA -0.782 57.102 58.200 -0.527 0.000 1.036 56 S CB 0.890 63.865 63.200 -0.376 0.000 0.919 56 S HN 0.583 nan 8.310 nan 0.000 0.515 57 L N 0.780 121.861 121.223 -0.236 0.000 2.600 57 L HA 0.387 4.678 4.340 -0.081 0.000 0.213 57 L C 0.693 177.534 176.870 -0.048 0.000 1.045 57 L CA -0.155 54.627 54.840 -0.096 0.000 0.863 57 L CB 0.046 42.068 42.059 -0.062 0.000 1.189 57 L HN 0.842 nan 8.230 nan 0.000 0.484 58 R N -0.577 119.885 120.500 -0.063 0.000 2.728 58 R HA 0.606 4.897 4.340 -0.081 0.000 0.274 58 R C -1.613 174.633 176.300 -0.090 0.000 1.030 58 R CA -0.678 55.411 56.100 -0.017 0.000 0.876 58 R CB 1.599 31.876 30.300 -0.038 0.000 1.259 58 R HN -0.120 nan 8.270 nan 0.000 0.468 59 I N 1.421 121.908 120.570 -0.138 0.000 2.509 59 I HA 0.689 4.811 4.170 -0.081 0.000 0.293 59 I C -1.762 174.251 176.117 -0.172 0.000 1.020 59 I CA -1.143 59.991 61.300 -0.278 0.000 1.088 59 I CB 1.932 39.564 38.000 -0.613 0.000 1.267 59 I HN 0.760 nan 8.210 nan 0.000 0.430 60 L N 5.826 126.984 121.223 -0.108 0.000 2.434 60 L HA 0.680 4.972 4.340 -0.081 0.000 0.260 60 L C -1.477 175.396 176.870 0.005 0.000 0.983 60 L CA -0.556 54.248 54.840 -0.060 0.000 0.820 60 L CB 1.868 43.897 42.059 -0.050 0.000 1.361 60 L HN 0.576 nan 8.230 nan 0.000 0.410 61 N N 1.978 120.675 118.700 -0.006 0.000 2.439 61 N HA 0.228 4.920 4.740 -0.081 0.000 0.249 61 N C -0.414 175.095 175.510 -0.002 0.000 1.003 61 N CA -0.209 52.858 53.050 0.030 0.000 0.942 61 N CB 0.883 39.368 38.487 -0.002 0.000 1.115 61 N HN 0.910 nan 8.380 nan 0.000 0.505 62 N N 2.735 121.442 118.700 0.012 0.000 2.251 62 N HA 0.172 4.864 4.740 -0.081 0.000 0.217 62 N C 1.001 176.393 175.510 -0.197 0.000 1.124 62 N CA 0.150 53.179 53.050 -0.035 0.000 0.843 62 N CB 0.143 38.661 38.487 0.052 0.000 1.024 62 N HN 0.627 nan 8.380 nan 0.000 0.501 63 G N -0.292 108.406 108.800 -0.170 0.000 2.179 63 G HA2 -0.324 3.587 3.960 -0.081 0.000 0.260 63 G HA3 -0.324 3.587 3.960 -0.081 0.000 0.260 63 G C 0.559 175.275 174.900 -0.306 0.000 0.977 63 G CA 0.747 45.674 45.100 -0.288 0.000 0.641 63 G HN 0.570 nan 8.290 nan 0.000 0.533 64 H N -0.979 118.204 119.070 0.189 0.000 3.067 64 H HA 0.637 5.182 4.556 -0.018 0.000 0.241 64 H C 1.234 176.697 175.328 0.225 0.000 0.961 64 H CA 1.317 57.552 56.048 0.311 0.000 1.123 64 H CB 0.855 30.778 29.762 0.268 0.000 1.448 64 H HN 1.208 nan 8.280 nan 0.000 0.457 65 A N 0.734 123.686 122.820 0.220 0.000 2.457 65 A HA 0.462 4.734 4.320 -0.081 0.000 0.305 65 A C -1.875 175.819 177.584 0.183 0.000 1.110 65 A CA -0.677 51.439 52.037 0.131 0.000 0.616 65 A CB 0.203 19.189 19.000 -0.025 0.000 1.371 65 A HN 0.092 nan 8.150 nan 0.000 0.525 66 F N 0.168 120.225 119.950 0.178 0.000 2.495 66 F HA 0.769 5.235 4.527 -0.103 0.000 0.327 66 F C -0.543 175.269 175.800 0.021 0.000 1.103 66 F CA -0.929 57.086 58.000 0.024 0.000 0.949 66 F CB 1.228 40.169 39.000 -0.098 0.000 1.142 66 F HN 0.486 nan 8.300 nan 0.000 0.457 67 N N 2.114 120.865 118.700 0.086 0.000 2.372 67 N HA 0.557 5.248 4.740 -0.081 0.000 0.291 67 N C -1.635 173.779 175.510 -0.159 0.000 1.024 67 N CA -1.009 52.019 53.050 -0.037 0.000 0.873 67 N CB 2.638 41.104 38.487 -0.034 0.000 1.206 67 N HN 0.441 nan 8.380 nan 0.000 0.486 68 V N 2.537 122.203 119.914 -0.414 0.000 2.333 68 V HA 0.163 4.235 4.120 -0.081 0.000 0.274 68 V C -0.028 175.851 176.094 -0.358 0.000 1.028 68 V CA -0.432 61.535 62.300 -0.555 0.000 0.851 68 V CB 0.641 31.795 31.823 -1.116 0.000 1.000 68 V HN 0.659 nan 8.190 nan 0.000 0.456 69 E N 4.173 124.224 120.200 -0.247 0.000 2.283 69 E HA 0.636 4.938 4.350 -0.081 0.000 0.271 69 E C -1.301 175.174 176.600 -0.209 0.000 1.031 69 E CA -0.405 55.945 56.400 -0.084 0.000 0.868 69 E CB 1.628 31.292 29.700 -0.060 0.000 1.094 69 E HN 0.469 nan 8.360 nan 0.000 0.401 70 F N 0.205 120.155 119.950 0.000 0.000 2.598 70 F HA 0.185 4.664 4.527 -0.080 0.000 0.327 70 F C 0.092 175.919 175.800 0.044 0.000 1.057 70 F CA -1.165 56.853 58.000 0.029 0.000 0.957 70 F CB 1.196 40.207 39.000 0.018 0.000 1.278 70 F HN 0.298 nan 8.300 nan 0.000 0.484 71 D N 1.203 121.746 120.400 0.238 0.000 2.336 71 D HA 0.115 4.707 4.640 -0.081 0.000 0.249 71 D C -0.161 176.256 176.300 0.194 0.000 1.213 71 D CA -0.234 53.867 54.000 0.168 0.000 0.870 71 D CB 0.416 41.288 40.800 0.120 0.000 1.076 71 D HN 0.519 nan 8.370 nan 0.000 0.483 72 D N 1.160 121.695 120.400 0.225 0.000 2.559 72 D HA -0.040 4.552 4.640 -0.081 0.000 0.234 72 D C 0.867 177.344 176.300 0.295 0.000 1.226 72 D CA -0.212 53.951 54.000 0.271 0.000 0.830 72 D CB -0.315 40.773 40.800 0.481 0.000 1.028 72 D HN 0.205 nan 8.370 nan 0.000 0.492 73 S N -0.952 114.867 115.700 0.199 0.000 2.522 73 S HA 0.011 4.433 4.470 -0.081 0.000 0.227 73 S C 0.669 175.351 174.600 0.136 0.000 0.986 73 S CA 0.073 58.376 58.200 0.173 0.000 0.929 73 S CB -0.144 63.127 63.200 0.117 0.000 0.769 73 S HN 0.321 nan 8.310 nan 0.000 0.529 74 Q N 0.065 119.929 119.800 0.107 0.000 2.462 74 Q HA 0.358 4.650 4.340 -0.081 0.000 0.285 74 Q C -1.959 174.058 176.000 0.028 0.000 1.035 74 Q CA -0.937 54.903 55.803 0.062 0.000 0.799 74 Q CB 1.107 29.876 28.738 0.052 0.000 1.452 74 Q HN 0.088 nan 8.270 nan 0.000 0.404 75 D N 1.833 122.231 120.400 -0.002 0.000 2.348 75 D HA 0.078 4.670 4.640 -0.081 0.000 0.259 75 D C 0.103 176.405 176.300 0.004 0.000 1.296 75 D CA 0.528 54.511 54.000 -0.028 0.000 0.931 75 D CB 0.769 41.544 40.800 -0.041 0.000 1.067 75 D HN 0.370 nan 8.370 nan 0.000 0.503 76 K N 0.587 120.997 120.400 0.016 0.000 2.443 76 K HA 0.241 4.513 4.320 -0.081 0.000 0.200 76 K C 0.282 176.912 176.600 0.050 0.000 1.278 76 K CA -0.021 56.289 56.287 0.039 0.000 0.925 76 K CB 1.135 33.671 32.500 0.059 0.000 1.225 76 K HN 0.217 nan 8.250 nan 0.000 0.514 77 A N 2.218 125.055 122.820 0.029 0.000 2.545 77 A HA 0.484 4.756 4.320 -0.081 0.000 0.300 77 A C -0.511 177.148 177.584 0.125 0.000 1.252 77 A CA -0.638 51.438 52.037 0.066 0.000 0.753 77 A CB 0.554 19.423 19.000 -0.217 0.000 1.144 77 A HN 0.016 nan 8.150 nan 0.000 0.457 78 V N 0.314 120.337 119.914 0.182 0.000 2.960 78 V HA 0.915 4.987 4.120 -0.081 0.000 0.315 78 V C -0.860 175.303 176.094 0.116 0.000 1.087 78 V CA -1.088 61.294 62.300 0.138 0.000 0.982 78 V CB 1.739 33.575 31.823 0.023 0.000 1.039 78 V HN 0.852 nan 8.190 nan 0.000 0.437 79 L N 2.623 123.861 121.223 0.024 0.000 2.333 79 L HA 0.817 5.109 4.340 -0.081 0.000 0.280 79 L C -0.300 176.486 176.870 -0.141 0.000 1.004 79 L CA 0.082 54.807 54.840 -0.192 0.000 0.820 79 L CB 1.297 43.010 42.059 -0.577 0.000 1.247 79 L HN 0.969 nan 8.230 nan 0.000 0.416 80 K N 2.679 122.988 120.400 -0.151 0.000 2.430 80 K HA 0.901 5.173 4.320 -0.081 0.000 0.268 80 K C -0.281 176.242 176.600 -0.129 0.000 1.043 80 K CA -0.614 55.615 56.287 -0.097 0.000 0.899 80 K CB 1.564 34.033 32.500 -0.051 0.000 1.472 80 K HN 0.888 nan 8.250 nan 0.000 0.451 81 G N -0.103 108.646 108.800 -0.084 0.000 2.645 81 G HA2 0.108 4.020 3.960 -0.081 0.000 0.239 81 G HA3 0.108 4.020 3.960 -0.081 0.000 0.239 81 G C 0.498 175.340 174.900 -0.097 0.000 1.331 81 G CA 0.009 45.066 45.100 -0.071 0.000 0.890 81 G HN 1.352 nan 8.290 nan 0.000 0.572 82 G N -0.947 107.830 108.800 -0.038 0.000 2.574 82 G HA2 -0.044 3.867 3.960 -0.081 0.000 0.286 82 G HA3 -0.044 3.867 3.960 -0.081 0.000 0.286 82 G C -0.408 174.495 174.900 0.004 0.000 1.212 82 G CA 1.585 46.690 45.100 0.008 0.000 0.979 82 G HN 1.590 nan 8.290 nan 0.000 0.557 83 P HA 0.252 nan 4.420 nan 0.000 0.255 83 P C 0.654 177.918 177.300 -0.059 0.000 1.248 83 P CA 0.210 63.299 63.100 -0.018 0.000 0.807 83 P CB 0.020 31.723 31.700 0.004 0.000 1.150 84 L N 0.619 121.775 121.223 -0.112 0.000 2.371 84 L HA 0.329 4.621 4.340 -0.081 0.000 0.272 84 L C 0.185 177.068 176.870 0.021 0.000 1.124 84 L CA -0.204 54.583 54.840 -0.089 0.000 0.816 84 L CB 0.325 42.241 42.059 -0.240 0.000 1.129 84 L HN -0.265 nan 8.230 nan 0.000 0.448 85 D N 2.695 123.158 120.400 0.105 0.000 2.441 85 D HA 0.567 5.159 4.640 -0.081 0.000 0.231 85 D C 0.434 176.790 176.300 0.092 0.000 1.073 85 D CA 0.454 54.497 54.000 0.072 0.000 0.850 85 D CB 1.680 42.511 40.800 0.051 0.000 1.062 85 D HN 0.781 nan 8.370 nan 0.000 0.524 86 G N 1.928 110.755 108.800 0.045 0.000 2.526 86 G HA2 -0.126 3.785 3.960 -0.081 0.000 0.250 86 G HA3 -0.126 3.785 3.960 -0.081 0.000 0.250 86 G C -0.505 174.420 174.900 0.042 0.000 1.289 86 G CA -0.866 44.230 45.100 -0.008 0.000 0.947 86 G HN 0.407 nan 8.290 nan 0.000 0.517 87 T N 0.442 114.962 114.554 -0.058 0.000 2.859 87 T HA 0.659 4.960 4.350 -0.081 0.000 0.281 87 T C -1.002 173.623 174.700 -0.125 0.000 1.005 87 T CA 0.040 62.120 62.100 -0.032 0.000 1.025 87 T CB 1.317 70.129 68.868 -0.094 0.000 0.977 87 T HN 0.498 nan 8.240 nan 0.000 0.458 88 Y N 1.182 121.376 120.300 -0.176 0.000 2.361 88 Y HA 0.466 4.967 4.550 -0.082 0.000 0.337 88 Y C 0.674 176.459 175.900 -0.192 0.000 0.965 88 Y CA -1.194 56.789 58.100 -0.194 0.000 1.091 88 Y CB 1.595 39.979 38.460 -0.126 0.000 1.182 88 Y HN 0.316 nan 8.280 nan 0.000 0.450 89 R N 2.525 122.816 120.500 -0.349 0.000 2.349 89 R HA 0.355 4.646 4.340 -0.081 0.000 0.299 89 R C -1.004 175.191 176.300 -0.175 0.000 1.027 89 R CA -1.075 54.819 56.100 -0.342 0.000 0.958 89 R CB 1.240 31.127 30.300 -0.688 0.000 1.047 89 R HN 0.511 nan 8.270 nan 0.000 0.468 90 L N 4.388 125.526 121.223 -0.142 0.000 2.410 90 L HA 0.096 4.388 4.340 -0.081 0.000 0.273 90 L C 0.540 177.317 176.870 -0.156 0.000 1.144 90 L CA 0.806 55.387 54.840 -0.432 0.000 0.863 90 L CB 0.518 42.142 42.059 -0.724 0.000 1.140 90 L HN 0.801 nan 8.230 nan 0.000 0.463 91 I N 2.589 123.160 120.570 0.001 0.000 3.718 91 I HA 0.186 4.307 4.170 -0.081 0.000 0.297 91 I C -0.283 175.953 176.117 0.199 0.000 1.220 91 I CA 0.093 61.510 61.300 0.195 0.000 1.381 91 I CB 0.289 38.468 38.000 0.298 0.000 1.238 91 I HN 0.897 nan 8.210 nan 0.000 0.448 92 Q N 0.520 120.406 119.800 0.143 0.000 2.702 92 Q HA 0.396 4.688 4.340 -0.081 0.000 0.289 92 Q C -1.287 174.860 176.000 0.245 0.000 0.923 92 Q CA -0.796 55.139 55.803 0.220 0.000 0.787 92 Q CB 1.402 30.199 28.738 0.098 0.000 1.476 92 Q HN 0.167 nan 8.270 nan 0.000 0.402 93 F N -0.999 119.074 119.950 0.206 0.000 2.613 93 F HA 0.924 5.407 4.527 -0.073 0.000 0.310 93 F C -1.081 174.732 175.800 0.022 0.000 1.085 93 F CA -0.546 57.484 58.000 0.049 0.000 0.945 93 F CB 1.880 40.864 39.000 -0.027 0.000 1.298 93 F HN 0.907 nan 8.300 nan 0.000 0.455 94 H N -0.319 118.815 119.070 0.107 0.000 2.928 94 H HA 0.667 5.178 4.556 -0.075 0.000 0.285 94 H C -2.190 172.929 175.328 -0.348 0.000 1.438 94 H CA -1.171 54.778 56.048 -0.165 0.000 1.176 94 H CB 1.706 31.394 29.762 -0.124 0.000 1.864 94 H HN 0.662 nan 8.280 nan 0.000 0.567 95 F N -0.582 119.312 119.950 -0.093 0.000 2.640 95 F HA 0.520 4.994 4.527 -0.088 0.000 0.324 95 F C -0.019 175.810 175.800 0.048 0.000 1.077 95 F CA -0.681 57.375 58.000 0.094 0.000 0.965 95 F CB 1.892 41.119 39.000 0.379 0.000 1.351 95 F HN 0.415 nan 8.300 nan 0.000 0.487 96 H N -0.034 119.389 119.070 0.588 0.000 2.759 96 H HA 0.331 4.842 4.556 -0.075 0.000 0.354 96 H C -1.608 174.039 175.328 0.531 0.000 1.074 96 H CA -0.908 55.351 56.048 0.352 0.000 1.226 96 H CB 2.076 32.006 29.762 0.280 0.000 1.648 96 H HN 0.802 nan 8.280 nan 0.000 0.529 97 W N 1.898 123.441 121.300 0.405 0.000 3.047 97 W HA 0.717 5.317 4.660 -0.099 0.000 0.341 97 W C -0.647 176.071 176.519 0.331 0.000 1.225 97 W CA -1.302 56.229 57.345 0.310 0.000 1.150 97 W CB 0.504 30.146 29.460 0.305 0.000 1.470 97 W HN 0.664 nan 8.180 nan 0.000 0.578 98 G N -0.272 108.791 108.800 0.438 0.000 2.753 98 G HA2 0.423 4.335 3.960 -0.081 0.000 0.285 98 G HA3 0.423 4.335 3.960 -0.081 0.000 0.285 98 G C 0.173 175.299 174.900 0.377 0.000 1.344 98 G CA -0.417 44.909 45.100 0.377 0.000 1.050 98 G HN 0.899 nan 8.290 nan 0.000 0.532 99 S N -1.443 114.437 115.700 0.300 0.000 2.528 99 S HA 0.303 4.725 4.470 -0.081 0.000 0.219 99 S C 0.483 175.190 174.600 0.178 0.000 0.985 99 S CA 0.108 58.450 58.200 0.237 0.000 0.914 99 S CB -0.098 63.223 63.200 0.201 0.000 0.776 99 S HN 0.194 nan 8.310 nan 0.000 0.526 100 L N 1.258 122.579 121.223 0.164 0.000 2.415 100 L HA 0.501 4.793 4.340 -0.081 0.000 0.256 100 L C 0.025 176.946 176.870 0.084 0.000 1.010 100 L CA -0.395 54.508 54.840 0.105 0.000 0.826 100 L CB 1.279 43.389 42.059 0.086 0.000 1.405 100 L HN -0.077 nan 8.230 nan 0.000 0.410 101 D N 1.295 121.724 120.400 0.049 0.000 2.218 101 D HA -0.085 4.506 4.640 -0.081 0.000 0.204 101 D C 1.738 178.042 176.300 0.006 0.000 0.976 101 D CA 1.477 55.494 54.000 0.028 0.000 0.853 101 D CB 0.234 41.040 40.800 0.010 0.000 0.939 101 D HN 0.854 nan 8.370 nan 0.000 0.481 102 G N -0.139 108.659 108.800 -0.004 0.000 2.776 102 G HA2 -0.063 3.849 3.960 -0.081 0.000 0.209 102 G HA3 -0.063 3.849 3.960 -0.081 0.000 0.209 102 G C 0.465 175.317 174.900 -0.080 0.000 1.145 102 G CA 0.168 45.242 45.100 -0.043 0.000 0.791 102 G HN 0.397 nan 8.290 nan 0.000 0.530 103 Q N -3.537 116.220 119.800 -0.071 0.000 2.511 103 Q HA 0.622 4.914 4.340 -0.081 0.000 0.289 103 Q C 0.107 175.967 176.000 -0.232 0.000 1.021 103 Q CA -0.538 55.135 55.803 -0.216 0.000 0.785 103 Q CB 1.601 30.258 28.738 -0.135 0.000 1.472 103 Q HN 0.326 nan 8.270 nan 0.000 0.411 104 G N 0.562 108.981 108.800 -0.635 0.000 3.505 104 G HA2 -0.159 3.753 3.960 -0.081 0.000 0.210 104 G HA3 -0.159 3.753 3.960 -0.081 0.000 0.210 104 G C 0.073 174.816 174.900 -0.261 0.000 1.047 104 G CA 0.062 44.936 45.100 -0.375 0.000 0.884 104 G HN 1.123 nan 8.290 nan 0.000 0.434 105 S N 0.618 116.239 115.700 -0.133 0.000 2.593 105 S HA 0.557 4.979 4.470 -0.081 0.000 0.269 105 S C 0.845 175.475 174.600 0.051 0.000 1.334 105 S CA 0.706 58.993 58.200 0.146 0.000 1.015 105 S CB 1.968 65.417 63.200 0.416 0.000 0.912 105 S HN 0.407 nan 8.310 nan 0.000 0.541 106 E N 0.660 120.986 120.200 0.211 0.000 2.065 106 E HA 0.044 4.346 4.350 -0.081 0.000 0.191 106 E C -0.012 176.634 176.600 0.077 0.000 0.960 106 E CA 0.441 56.932 56.400 0.152 0.000 0.824 106 E CB -0.188 29.537 29.700 0.042 0.000 0.793 106 E HN 0.769 nan 8.360 nan 0.000 0.459 107 H N 0.553 119.747 119.070 0.207 0.000 2.603 107 H HA 0.150 4.657 4.556 -0.081 0.000 0.370 107 H C 0.097 175.610 175.328 0.308 0.000 1.225 107 H CA 0.553 56.729 56.048 0.215 0.000 1.410 107 H CB 0.930 30.843 29.762 0.252 0.000 1.495 107 H HN 0.037 nan 8.280 nan 0.000 0.602 108 T N -1.566 113.147 114.554 0.265 0.000 2.896 108 T HA 0.584 4.886 4.350 -0.081 0.000 0.297 108 T C -1.071 173.620 174.700 -0.014 0.000 1.108 108 T CA -1.032 61.110 62.100 0.069 0.000 1.004 108 T CB 1.119 69.974 68.868 -0.023 0.000 1.159 108 T HN 0.275 nan 8.240 nan 0.000 0.499 109 V N 2.274 122.117 119.914 -0.118 0.000 2.350 109 V HA 0.387 4.459 4.120 -0.081 0.000 0.285 109 V C -0.495 175.513 176.094 -0.143 0.000 1.014 109 V CA -0.605 61.597 62.300 -0.164 0.000 0.831 109 V CB 0.586 32.358 31.823 -0.086 0.000 1.000 109 V HN 1.116 nan 8.190 nan 0.000 0.433 110 D N 4.778 125.090 120.400 -0.146 0.000 2.699 110 D HA -0.169 4.422 4.640 -0.081 0.000 0.239 110 D C 1.075 177.325 176.300 -0.083 0.000 1.136 110 D CA 0.907 54.853 54.000 -0.090 0.000 0.668 110 D CB -0.461 40.305 40.800 -0.057 0.000 1.060 110 D HN 0.803 nan 8.370 nan 0.000 0.429 111 K N -2.650 117.696 120.400 -0.090 0.000 3.584 111 K HA -0.269 4.003 4.320 -0.081 0.000 0.300 111 K C 0.581 177.111 176.600 -0.117 0.000 1.285 111 K CA 1.454 57.691 56.287 -0.083 0.000 1.008 111 K CB -1.345 31.118 32.500 -0.060 0.000 1.271 111 K HN 0.612 nan 8.250 nan 0.000 0.447 112 K N 2.507 122.810 120.400 -0.163 0.000 2.379 112 K HA 0.108 4.380 4.320 -0.081 0.000 0.284 112 K C -0.418 175.990 176.600 -0.321 0.000 1.044 112 K CA 0.165 56.295 56.287 -0.261 0.000 0.974 112 K CB 0.493 32.788 32.500 -0.341 0.000 0.962 112 K HN -0.013 nan 8.250 nan 0.000 0.474 113 K N 3.592 123.802 120.400 -0.316 0.000 2.156 113 K HA 0.199 4.470 4.320 -0.081 0.000 0.271 113 K C -0.902 175.489 176.600 -0.349 0.000 0.995 113 K CA -0.637 55.484 56.287 -0.276 0.000 0.890 113 K CB 0.921 33.256 32.500 -0.275 0.000 1.073 113 K HN 0.395 nan 8.250 nan 0.000 0.454 114 Y N -0.178 120.023 120.300 -0.166 0.000 2.458 114 Y HA 0.209 4.710 4.550 -0.081 0.000 0.322 114 Y C 1.372 177.252 175.900 -0.032 0.000 1.259 114 Y CA -0.311 57.742 58.100 -0.078 0.000 1.302 114 Y CB 1.143 39.603 38.460 0.000 0.000 1.314 114 Y HN 0.737 nan 8.280 nan 0.000 0.509 115 A N 0.824 123.755 122.820 0.184 0.000 2.070 115 A HA 0.340 4.612 4.320 -0.081 0.000 0.220 115 A C 0.778 178.473 177.584 0.186 0.000 1.159 115 A CA 1.690 53.800 52.037 0.121 0.000 0.656 115 A CB -0.577 18.473 19.000 0.084 0.000 0.800 115 A HN 0.805 nan 8.150 nan 0.000 0.453 116 A N -1.930 121.050 122.820 0.268 0.000 2.515 116 A HA 0.650 4.922 4.320 -0.081 0.000 0.292 116 A C -1.072 176.751 177.584 0.398 0.000 1.065 116 A CA -0.220 52.035 52.037 0.362 0.000 0.641 116 A CB 0.571 19.794 19.000 0.372 0.000 1.306 116 A HN 0.210 nan 8.150 nan 0.000 0.441 117 E N -0.120 120.337 120.200 0.428 0.000 2.304 117 E HA 0.498 4.800 4.350 -0.081 0.000 0.277 117 E C -2.038 174.665 176.600 0.173 0.000 0.898 117 E CA -0.659 55.907 56.400 0.277 0.000 0.764 117 E CB 1.800 31.627 29.700 0.211 0.000 1.216 117 E HN 0.805 nan 8.360 nan 0.000 0.419 118 L N 4.674 125.939 121.223 0.069 0.000 2.275 118 L HA 0.407 4.699 4.340 -0.081 0.000 0.288 118 L C -1.444 175.357 176.870 -0.115 0.000 1.046 118 L CA -0.037 54.679 54.840 -0.207 0.000 0.805 118 L CB 0.846 42.790 42.059 -0.191 0.000 1.193 118 L HN 0.601 nan 8.230 nan 0.000 0.426 119 H N 5.714 124.628 119.070 -0.260 0.000 2.587 119 H HA 0.459 4.966 4.556 -0.082 0.000 0.325 119 H C -1.016 174.215 175.328 -0.162 0.000 1.012 119 H CA -0.835 55.118 56.048 -0.159 0.000 1.213 119 H CB 1.318 30.979 29.762 -0.169 0.000 1.431 119 H HN 0.511 nan 8.280 nan 0.000 0.492 120 L N 4.774 126.060 121.223 0.106 0.000 2.264 120 L HA 0.264 4.556 4.340 -0.081 0.000 0.287 120 L C -0.390 176.528 176.870 0.079 0.000 1.039 120 L CA -0.739 54.160 54.840 0.098 0.000 0.829 120 L CB 1.091 43.252 42.059 0.169 0.000 1.211 120 L HN 0.357 nan 8.230 nan 0.000 0.427 121 V N 2.651 122.579 119.914 0.024 0.000 2.498 121 V HA 0.331 4.403 4.120 -0.081 0.000 0.279 121 V C -0.392 175.681 176.094 -0.035 0.000 1.048 121 V CA -0.537 61.823 62.300 0.101 0.000 0.967 121 V CB 0.787 32.748 31.823 0.231 0.000 0.988 121 V HN 0.622 nan 8.190 nan 0.000 0.473 122 H N 3.026 122.197 119.070 0.167 0.000 2.821 122 H HA 0.646 5.155 4.556 -0.078 0.000 0.373 122 H C -0.777 174.785 175.328 0.390 0.000 1.165 122 H CA -0.769 55.401 56.048 0.204 0.000 1.154 122 H CB 1.525 31.351 29.762 0.105 0.000 1.765 122 H HN 0.788 nan 8.280 nan 0.000 0.549 123 W N 0.869 122.396 121.300 0.379 0.000 2.761 123 W HA 0.439 5.050 4.660 -0.081 0.000 0.340 123 W C -0.637 175.872 176.519 -0.018 0.000 1.072 123 W CA -0.901 56.581 57.345 0.228 0.000 1.215 123 W CB 0.961 30.534 29.460 0.188 0.000 1.420 123 W HN 0.456 nan 8.180 nan 0.000 0.519 124 N N 3.115 121.747 118.700 -0.113 0.000 2.438 124 N HA -0.011 4.680 4.740 -0.081 0.000 0.267 124 N C 0.646 176.042 175.510 -0.190 0.000 1.222 124 N CA 0.581 53.215 53.050 -0.692 0.000 0.930 124 N CB 0.838 38.995 38.487 -0.551 0.000 1.083 124 N HN 0.534 nan 8.380 nan 0.000 0.476 128 Y N 2.043 122.383 120.300 0.067 0.000 2.532 128 Y HA 0.294 4.795 4.550 -0.081 0.000 0.283 128 Y C 1.745 177.694 175.900 0.081 0.000 1.181 128 Y CA 0.172 58.307 58.100 0.058 0.000 1.256 128 Y CB 1.129 39.601 38.460 0.019 0.000 1.112 128 Y HN 0.474 nan 8.280 nan 0.000 0.521 129 G N 1.294 110.254 108.800 0.267 0.000 4.236 129 G HA2 -0.423 3.488 3.960 -0.081 0.000 0.222 129 G HA3 -0.423 3.488 3.960 -0.081 0.000 0.222 129 G C -0.029 174.927 174.900 0.094 0.000 1.354 129 G CA 1.087 46.312 45.100 0.209 0.000 0.966 129 G HN 0.533 nan 8.290 nan 0.000 0.624 130 D N -1.614 118.651 120.400 -0.225 0.000 2.559 130 D HA 0.604 5.195 4.640 -0.081 0.000 0.250 130 D C 0.690 176.426 176.300 -0.940 0.000 1.135 130 D CA -0.309 53.237 54.000 -0.757 0.000 0.955 130 D CB 0.235 40.831 40.800 -0.339 0.000 1.442 130 D HN 0.302 nan 8.370 nan 0.000 0.471 131 F N 0.898 120.032 119.950 -1.360 0.000 2.126 131 F HA 0.041 4.523 4.527 -0.075 0.000 0.299 131 F C 2.132 177.703 175.800 -0.381 0.000 1.096 131 F CA 2.403 59.870 58.000 -0.890 0.000 1.255 131 F CB -0.442 38.131 39.000 -0.711 0.000 0.997 131 F HN 0.502 nan 8.300 nan 0.000 0.479 132 G N 0.524 109.235 108.800 -0.149 0.000 2.440 132 G HA2 -0.262 3.649 3.960 -0.081 0.000 0.218 132 G HA3 -0.262 3.649 3.960 -0.081 0.000 0.218 132 G C 1.736 176.510 174.900 -0.209 0.000 1.154 132 G CA 0.850 45.881 45.100 -0.115 0.000 0.767 132 G HN 0.212 nan 8.290 nan 0.000 0.552 133 K N 0.832 121.111 120.400 -0.202 0.000 2.167 133 K HA 0.187 4.459 4.320 -0.081 0.000 0.203 133 K C 2.808 179.247 176.600 -0.269 0.000 1.052 133 K CA 0.934 57.117 56.287 -0.174 0.000 0.956 133 K CB -0.604 31.848 32.500 -0.079 0.000 0.735 133 K HN 0.269 nan 8.250 nan 0.000 0.451 134 A N 1.501 124.151 122.820 -0.282 0.000 1.972 134 A HA -0.111 4.161 4.320 -0.081 0.000 0.219 134 A C 1.951 179.297 177.584 -0.396 0.000 1.169 134 A CA 1.631 53.492 52.037 -0.294 0.000 0.635 134 A CB -0.633 18.312 19.000 -0.091 0.000 0.810 134 A HN 0.147 nan 8.150 nan 0.000 0.446 135 V N -2.897 116.746 119.914 -0.452 0.000 3.544 135 V HA 0.121 4.193 4.120 -0.081 0.000 0.304 135 V C 0.683 176.626 176.094 -0.251 0.000 1.256 135 V CA 0.844 62.925 62.300 -0.365 0.000 1.232 135 V CB -1.040 30.542 31.823 -0.401 0.000 1.065 135 V HN 0.592 nan 8.190 nan 0.000 0.423 136 Q N -0.137 119.496 119.800 -0.278 0.000 2.118 136 Q HA 0.340 4.631 4.340 -0.081 0.000 0.219 136 Q C -0.404 175.438 176.000 -0.264 0.000 0.794 136 Q CA -0.130 55.541 55.803 -0.219 0.000 1.035 136 Q CB 0.935 29.559 28.738 -0.191 0.000 1.177 136 Q HN 0.662 nan 8.270 nan 0.000 0.478 137 Q N -0.255 119.341 119.800 -0.340 0.000 2.375 137 Q HA 0.288 4.579 4.340 -0.081 0.000 0.271 137 Q C -2.246 173.649 176.000 -0.173 0.000 1.074 137 Q CA -2.186 53.403 55.803 -0.356 0.000 0.808 137 Q CB 1.580 29.815 28.738 -0.839 0.000 1.327 137 Q HN -0.156 nan 8.270 nan 0.000 0.441 138 P HA -0.153 nan 4.420 nan 0.000 0.219 138 P C 0.131 177.445 177.300 0.023 0.000 1.146 138 P CA 1.495 64.586 63.100 -0.015 0.000 0.808 138 P CB 0.311 32.018 31.700 0.012 0.000 0.779 139 D N -2.486 117.953 120.400 0.066 0.000 2.696 139 D HA 0.151 4.743 4.640 -0.081 0.000 0.269 139 D C 1.481 177.933 176.300 0.254 0.000 1.319 139 D CA -0.386 53.713 54.000 0.165 0.000 0.826 139 D CB -0.947 39.982 40.800 0.215 0.000 1.086 139 D HN 0.008 nan 8.370 nan 0.000 0.481 140 G N 0.191 109.046 108.800 0.093 0.000 2.448 140 G HA2 0.121 4.033 3.960 -0.081 0.000 0.218 140 G HA3 0.121 4.033 3.960 -0.081 0.000 0.218 140 G C 0.608 175.635 174.900 0.212 0.000 1.135 140 G CA 0.376 45.523 45.100 0.079 0.000 0.784 140 G HN 0.308 nan 8.290 nan 0.000 0.543 141 L N -0.697 120.649 121.223 0.204 0.000 2.333 141 L HA 0.764 5.056 4.340 -0.081 0.000 0.263 141 L C -0.683 176.240 176.870 0.089 0.000 1.014 141 L CA -1.205 53.774 54.840 0.232 0.000 0.820 141 L CB 2.533 44.624 42.059 0.054 0.000 1.352 141 L HN -0.018 nan 8.230 nan 0.000 0.421 142 A N 1.610 124.416 122.820 -0.023 0.000 2.385 142 A HA 0.733 5.004 4.320 -0.081 0.000 0.290 142 A C -1.172 176.227 177.584 -0.309 0.000 1.094 142 A CA -0.427 51.368 52.037 -0.404 0.000 0.729 142 A CB 1.465 19.936 19.000 -0.882 0.000 1.194 142 A HN 0.328 nan 8.150 nan 0.000 0.442 143 V N 3.219 122.787 119.914 -0.576 0.000 2.417 143 V HA 0.403 4.475 4.120 -0.081 0.000 0.291 143 V C -0.436 175.422 176.094 -0.393 0.000 1.024 143 V CA -0.552 61.416 62.300 -0.553 0.000 0.861 143 V CB 1.410 32.485 31.823 -1.246 0.000 0.985 143 V HN 0.800 nan 8.190 nan 0.000 0.436 144 L N 5.291 126.454 121.223 -0.099 0.000 2.261 144 L HA 0.762 5.054 4.340 -0.081 0.000 0.289 144 L C 0.583 177.511 176.870 0.096 0.000 1.059 144 L CA 0.356 55.175 54.840 -0.035 0.000 0.816 144 L CB 0.652 42.712 42.059 0.002 0.000 1.191 144 L HN 0.708 nan 8.230 nan 0.000 0.431 145 G N 6.335 115.229 108.800 0.158 0.000 2.343 145 G HA2 0.627 4.539 3.960 -0.081 0.000 0.319 145 G HA3 0.627 4.539 3.960 -0.081 0.000 0.319 145 G C -0.857 174.008 174.900 -0.059 0.000 1.126 145 G CA -0.438 44.798 45.100 0.228 0.000 0.889 145 G HN 0.595 nan 8.290 nan 0.000 0.457 146 I N 1.477 121.991 120.570 -0.092 0.000 2.499 146 I HA 0.320 4.442 4.170 -0.081 0.000 0.288 146 I C -0.813 175.203 176.117 -0.168 0.000 1.048 146 I CA -0.675 60.535 61.300 -0.150 0.000 1.062 146 I CB 2.141 40.125 38.000 -0.027 0.000 1.238 146 I HN 0.251 nan 8.210 nan 0.000 0.426 147 F N 5.808 125.727 119.950 -0.052 0.000 2.389 147 F HA 0.411 4.890 4.527 -0.081 0.000 0.337 147 F C -0.083 175.657 175.800 -0.099 0.000 1.112 147 F CA -0.414 57.471 58.000 -0.192 0.000 1.192 147 F CB 0.647 39.159 39.000 -0.812 0.000 1.185 147 F HN 0.143 nan 8.300 nan 0.000 0.552 148 L N 3.188 124.546 121.223 0.225 0.000 2.349 148 L HA 0.417 4.709 4.340 -0.081 0.000 0.278 148 L C -0.384 176.618 176.870 0.221 0.000 0.996 148 L CA -0.714 54.239 54.840 0.188 0.000 0.825 148 L CB 1.664 43.834 42.059 0.184 0.000 1.243 148 L HN 0.578 nan 8.230 nan 0.000 0.412 149 K N 2.190 122.705 120.400 0.192 0.000 2.208 149 K HA 0.801 5.073 4.320 -0.081 0.000 0.247 149 K C -1.027 175.628 176.600 0.092 0.000 0.953 149 K CA -0.914 55.497 56.287 0.207 0.000 0.837 149 K CB 2.004 34.653 32.500 0.249 0.000 1.131 149 K HN 0.159 nan 8.250 nan 0.000 0.431 150 V N 1.830 121.779 119.914 0.058 0.000 2.461 150 V HA 0.475 4.547 4.120 -0.081 0.000 0.275 150 V C 0.631 176.735 176.094 0.016 0.000 1.047 150 V CA 0.743 63.051 62.300 0.013 0.000 0.955 150 V CB 0.369 32.190 31.823 -0.003 0.000 0.988 150 V HN 1.130 nan 8.190 nan 0.000 0.471 151 G N 3.632 112.435 108.800 0.006 0.000 3.019 151 G HA2 0.151 4.062 3.960 -0.081 0.000 0.125 151 G HA3 0.151 4.062 3.960 -0.081 0.000 0.125 151 G C -0.255 174.647 174.900 0.003 0.000 1.193 151 G CA -0.078 45.027 45.100 0.008 0.000 1.432 151 G HN 0.558 nan 8.290 nan 0.000 0.687 152 S N 1.000 116.705 115.700 0.009 0.000 2.580 152 S HA 0.625 5.047 4.470 -0.081 0.000 0.274 152 S C 0.650 175.254 174.600 0.006 0.000 1.329 152 S CA 0.226 58.431 58.200 0.007 0.000 1.036 152 S CB 1.328 64.535 63.200 0.012 0.000 0.919 152 S HN 1.230 nan 8.310 nan 0.000 0.515 153 A N 2.007 124.830 122.820 0.004 0.000 2.445 153 A HA 0.384 4.655 4.320 -0.081 0.000 0.242 153 A C 0.196 177.793 177.584 0.022 0.000 1.075 153 A CA -0.137 51.903 52.037 0.005 0.000 0.777 153 A CB 0.021 19.025 19.000 0.006 0.000 1.013 153 A HN 0.565 nan 8.150 nan 0.000 0.493 154 K N 2.956 123.376 120.400 0.032 0.000 2.292 154 K HA 0.439 4.711 4.320 -0.081 0.000 0.270 154 K C -2.254 174.393 176.600 0.078 0.000 1.062 154 K CA -2.257 54.066 56.287 0.059 0.000 0.916 154 K CB 0.999 33.546 32.500 0.079 0.000 1.166 154 K HN 0.289 nan 8.250 nan 0.000 0.458 155 P HA -0.168 nan 4.420 nan 0.000 0.215 155 P C 0.856 178.227 177.300 0.117 0.000 1.163 155 P CA 1.445 64.590 63.100 0.076 0.000 0.894 155 P CB 0.190 31.922 31.700 0.052 0.000 0.791 156 G N -1.160 107.714 108.800 0.125 0.000 2.653 156 G HA2 -0.175 3.737 3.960 -0.081 0.000 0.212 156 G HA3 -0.175 3.737 3.960 -0.081 0.000 0.212 156 G C 1.215 176.332 174.900 0.361 0.000 1.138 156 G CA 0.218 45.424 45.100 0.177 0.000 0.782 156 G HN 0.250 nan 8.290 nan 0.000 0.535 157 L N -0.885 120.521 121.223 0.305 0.000 2.609 157 L HA 0.372 4.664 4.340 -0.081 0.000 0.230 157 L C 2.360 179.399 176.870 0.282 0.000 1.087 157 L CA 0.701 55.754 54.840 0.354 0.000 0.874 157 L CB 0.251 42.457 42.059 0.245 0.000 1.114 157 L HN 0.130 nan 8.230 nan 0.000 0.488 158 Q N 0.520 120.450 119.800 0.216 0.000 2.135 158 Q HA -0.262 4.030 4.340 -0.081 0.000 0.204 158 Q C 2.192 178.304 176.000 0.187 0.000 0.981 158 Q CA 1.938 57.834 55.803 0.155 0.000 0.856 158 Q CB -0.181 28.625 28.738 0.113 0.000 0.902 158 Q HN 0.482 nan 8.270 nan 0.000 0.425 159 K N -1.080 119.498 120.400 0.296 0.000 2.147 159 K HA -0.110 4.162 4.320 -0.081 0.000 0.205 159 K C 1.742 178.569 176.600 0.378 0.000 1.049 159 K CA 1.280 57.774 56.287 0.345 0.000 0.936 159 K CB 0.066 32.838 32.500 0.454 0.000 0.722 159 K HN 0.125 nan 8.250 nan 0.000 0.446 160 V N 0.232 120.315 119.914 0.282 0.000 2.323 160 V HA -0.206 3.865 4.120 -0.081 0.000 0.244 160 V C 2.230 178.199 176.094 -0.208 0.000 1.041 160 V CA 1.365 63.624 62.300 -0.068 0.000 1.025 160 V CB -0.167 31.656 31.823 -0.001 0.000 0.656 160 V HN 0.111 nan 8.190 nan 0.000 0.451 161 V N 0.409 120.297 119.914 -0.044 0.000 2.332 161 V HA -0.289 3.783 4.120 -0.081 0.000 0.248 161 V C 2.214 178.247 176.094 -0.102 0.000 1.055 161 V CA 2.299 64.559 62.300 -0.066 0.000 1.038 161 V CB -0.698 31.145 31.823 0.033 0.000 0.651 161 V HN 0.578 nan 8.190 nan 0.000 0.450 162 D N -0.728 119.653 120.400 -0.033 0.000 2.312 162 D HA -0.081 4.511 4.640 -0.081 0.000 0.211 162 D C 1.894 178.160 176.300 -0.057 0.000 0.964 162 D CA 0.975 54.959 54.000 -0.026 0.000 0.877 162 D CB 0.225 41.041 40.800 0.027 0.000 0.924 162 D HN 0.392 nan 8.370 nan 0.000 0.515 163 V N 0.591 120.444 119.914 -0.101 0.000 3.506 163 V HA -0.003 4.069 4.120 -0.081 0.000 0.263 163 V C 2.113 178.050 176.094 -0.263 0.000 1.203 163 V CA 0.320 62.535 62.300 -0.141 0.000 1.133 163 V CB -0.140 31.600 31.823 -0.139 0.000 0.802 163 V HN 0.117 nan 8.190 nan 0.000 0.459 164 L N -0.188 120.827 121.223 -0.348 0.000 2.189 164 L HA -0.182 4.109 4.340 -0.081 0.000 0.214 164 L C 2.209 178.930 176.870 -0.249 0.000 1.097 164 L CA 1.775 56.370 54.840 -0.408 0.000 0.764 164 L CB -0.716 41.063 42.059 -0.467 0.000 0.900 164 L HN 0.362 nan 8.230 nan 0.000 0.436 165 D N -0.362 119.935 120.400 -0.171 0.000 2.218 165 D HA -0.124 4.468 4.640 -0.081 0.000 0.204 165 D C 2.233 178.471 176.300 -0.103 0.000 0.976 165 D CA 1.619 55.550 54.000 -0.114 0.000 0.853 165 D CB 0.083 40.835 40.800 -0.080 0.000 0.939 165 D HN 0.399 nan 8.370 nan 0.000 0.481 166 S N 0.254 115.884 115.700 -0.116 0.000 2.603 166 S HA 0.004 4.426 4.470 -0.081 0.000 0.220 166 S C 1.388 175.925 174.600 -0.106 0.000 0.967 166 S CA -0.225 57.919 58.200 -0.094 0.000 0.920 166 S CB -0.461 62.691 63.200 -0.079 0.000 0.773 166 S HN 0.421 nan 8.310 nan 0.000 0.529 167 I N -2.746 117.741 120.570 -0.139 0.000 3.007 167 I HA 0.486 4.608 4.170 -0.081 0.000 0.333 167 I C 0.928 176.976 176.117 -0.114 0.000 1.489 167 I CA -0.763 60.460 61.300 -0.128 0.000 0.906 167 I CB 0.424 38.324 38.000 -0.167 0.000 1.702 167 I HN -0.063 nan 8.210 nan 0.000 0.548 168 K N 1.812 122.155 120.400 -0.096 0.000 2.113 168 K HA -0.085 4.187 4.320 -0.081 0.000 0.208 168 K C 0.767 177.337 176.600 -0.051 0.000 1.047 168 K CA 2.055 58.297 56.287 -0.075 0.000 0.928 168 K CB 0.045 32.509 32.500 -0.060 0.000 0.716 168 K HN 0.710 nan 8.250 nan 0.000 0.446 169 T N -1.472 113.055 114.554 -0.046 0.000 2.940 169 T HA 0.240 4.541 4.350 -0.081 0.000 0.288 169 T C -0.544 174.133 174.700 -0.038 0.000 1.033 169 T CA -1.105 60.974 62.100 -0.035 0.000 1.033 169 T CB 1.917 70.766 68.868 -0.031 0.000 1.079 169 T HN 0.090 nan 8.240 nan 0.000 0.496 170 K N 0.127 120.503 120.400 -0.039 0.000 2.511 170 K HA 0.292 4.563 4.320 -0.081 0.000 0.280 170 K C 1.426 177.990 176.600 -0.061 0.000 1.008 170 K CA 1.319 57.569 56.287 -0.062 0.000 1.050 170 K CB -0.610 31.832 32.500 -0.097 0.000 0.889 170 K HN 1.108 nan 8.250 nan 0.000 0.484 171 G N 3.166 111.931 108.800 -0.059 0.000 2.258 171 G HA2 -0.260 3.651 3.960 -0.081 0.000 0.233 171 G HA3 -0.260 3.651 3.960 -0.081 0.000 0.233 171 G C -0.271 174.602 174.900 -0.043 0.000 1.006 171 G CA 0.113 45.183 45.100 -0.049 0.000 0.620 171 G HN 0.603 nan 8.290 nan 0.000 0.511 172 K N 1.263 121.635 120.400 -0.047 0.000 2.237 172 K HA 0.562 4.834 4.320 -0.081 0.000 0.270 172 K C 0.265 176.830 176.600 -0.058 0.000 1.015 172 K CA 0.587 56.844 56.287 -0.051 0.000 0.949 172 K CB 1.290 33.757 32.500 -0.056 0.000 0.976 172 K HN 0.613 nan 8.250 nan 0.000 0.472 173 S N -0.255 115.410 115.700 -0.059 0.000 2.579 173 S HA 0.804 5.226 4.470 -0.081 0.000 0.272 173 S C -1.409 173.153 174.600 -0.063 0.000 1.141 173 S CA -1.076 57.084 58.200 -0.068 0.000 0.843 173 S CB 2.098 65.266 63.200 -0.054 0.000 1.122 173 S HN 0.680 nan 8.310 nan 0.000 0.468 174 A N 0.984 123.762 122.820 -0.069 0.000 2.515 174 A HA 0.718 4.990 4.320 -0.081 0.000 0.298 174 A C -0.870 176.716 177.584 0.004 0.000 1.059 174 A CA -0.640 51.375 52.037 -0.038 0.000 0.698 174 A CB 1.178 20.148 19.000 -0.050 0.000 1.289 174 A HN 1.094 nan 8.150 nan 0.000 0.404 175 D N -0.269 120.148 120.400 0.027 0.000 2.488 175 D HA 0.221 4.812 4.640 -0.081 0.000 0.238 175 D C -0.764 175.627 176.300 0.152 0.000 1.138 175 D CA 0.829 54.859 54.000 0.050 0.000 0.873 175 D CB 0.174 40.989 40.800 0.024 0.000 1.183 175 D HN 0.321 nan 8.370 nan 0.000 0.458 176 F N 3.248 123.144 119.950 -0.091 0.000 2.664 176 F HA 0.203 4.689 4.527 -0.068 0.000 0.353 176 F C -0.418 175.339 175.800 -0.071 0.000 1.498 176 F CA -0.447 57.498 58.000 -0.092 0.000 1.109 176 F CB 0.319 39.223 39.000 -0.160 0.000 1.728 176 F HN 0.443 nan 8.300 nan 0.000 0.580 177 T N -1.774 112.691 114.554 -0.148 0.000 2.874 177 T HA 0.317 4.619 4.350 -0.081 0.000 0.281 177 T C 0.544 175.140 174.700 -0.173 0.000 0.994 177 T CA -0.104 61.916 62.100 -0.133 0.000 1.015 177 T CB 1.050 69.876 68.868 -0.069 0.000 1.028 177 T HN 0.445 nan 8.240 nan 0.000 0.523 178 N N -1.384 117.262 118.700 -0.091 0.000 2.714 178 N HA -0.187 4.505 4.740 -0.081 0.000 0.250 178 N C -0.957 174.510 175.510 -0.073 0.000 1.117 178 N CA 0.584 53.595 53.050 -0.065 0.000 0.719 178 N CB -1.802 36.645 38.487 -0.067 0.000 1.081 178 N HN 0.642 nan 8.380 nan 0.000 0.557 179 F N 1.446 121.279 119.950 -0.195 0.000 2.404 179 F HA 0.357 4.840 4.527 -0.072 0.000 0.345 179 F C 0.200 176.069 175.800 0.115 0.000 1.110 179 F CA -1.100 56.830 58.000 -0.117 0.000 1.130 179 F CB 0.818 39.716 39.000 -0.171 0.000 1.129 179 F HN -0.045 nan 8.300 nan 0.000 0.500 180 D N 8.610 128.554 120.400 -0.760 0.000 2.412 180 D HA 0.260 4.852 4.640 -0.081 0.000 0.224 180 D C -1.716 174.288 176.300 -0.493 0.000 1.093 180 D CA -2.443 51.321 54.000 -0.395 0.000 0.850 180 D CB 1.611 42.265 40.800 -0.244 0.000 1.046 180 D HN 0.311 nan 8.370 nan 0.000 0.507 181 P HA -0.102 nan 4.420 nan 0.000 0.228 181 P C 1.035 178.416 177.300 0.135 0.000 1.151 181 P CA 0.420 63.616 63.100 0.159 0.000 0.770 181 P CB 0.436 32.219 31.700 0.139 0.000 0.786 182 R N -0.210 120.358 120.500 0.113 0.000 2.193 182 R HA -0.005 4.286 4.340 -0.081 0.000 0.229 182 R C 2.420 178.740 176.300 0.034 0.000 1.110 182 R CA 1.179 57.337 56.100 0.097 0.000 0.988 182 R CB -0.889 29.447 30.300 0.060 0.000 0.871 182 R HN 0.243 nan 8.270 nan 0.000 0.458 183 G N 0.056 108.849 108.800 -0.011 0.000 2.848 183 G HA2 -0.074 3.838 3.960 -0.081 0.000 0.208 183 G HA3 -0.074 3.838 3.960 -0.081 0.000 0.208 183 G C 1.082 176.034 174.900 0.087 0.000 1.152 183 G CA 0.098 45.206 45.100 0.013 0.000 0.789 183 G HN 0.180 nan 8.290 nan 0.000 0.531 184 L N -0.097 121.188 121.223 0.102 0.000 2.693 184 L HA 0.394 4.686 4.340 -0.081 0.000 0.235 184 L C 0.432 177.346 176.870 0.074 0.000 1.127 184 L CA -0.191 54.723 54.840 0.123 0.000 0.914 184 L CB 0.225 42.349 42.059 0.108 0.000 1.193 184 L HN 0.042 nan 8.230 nan 0.000 0.502 185 L N 1.989 123.242 121.223 0.050 0.000 2.350 185 L HA 0.347 4.639 4.340 -0.081 0.000 0.275 185 L C -1.845 175.032 176.870 0.011 0.000 1.099 185 L CA -1.702 53.148 54.840 0.017 0.000 0.808 185 L CB 0.583 42.634 42.059 -0.013 0.000 1.149 185 L HN -0.141 nan 8.230 nan 0.000 0.442 186 P HA 0.080 nan 4.420 nan 0.000 0.279 186 P C 0.172 177.461 177.300 -0.019 0.000 1.282 186 P CA -0.499 62.601 63.100 -0.001 0.000 0.788 186 P CB 1.097 32.795 31.700 -0.004 0.000 1.139 187 E N 0.108 120.296 120.200 -0.022 0.000 2.031 187 E HA -0.095 4.207 4.350 -0.081 0.000 0.193 187 E C 0.679 177.252 176.600 -0.046 0.000 0.994 187 E CA 0.767 57.149 56.400 -0.031 0.000 0.800 187 E CB -0.185 29.498 29.700 -0.029 0.000 0.752 187 E HN 0.386 nan 8.360 nan 0.000 0.447 188 S N -0.662 115.001 115.700 -0.061 0.000 2.610 188 S HA 0.225 4.646 4.470 -0.081 0.000 0.273 188 S C 0.519 175.075 174.600 -0.073 0.000 1.274 188 S CA -0.624 57.527 58.200 -0.081 0.000 1.023 188 S CB 0.969 64.092 63.200 -0.128 0.000 0.962 188 S HN 0.340 nan 8.310 nan 0.000 0.523 189 L N 2.392 123.581 121.223 -0.057 0.000 2.818 189 L HA 0.300 4.591 4.340 -0.081 0.000 0.243 189 L C -0.277 176.626 176.870 0.055 0.000 1.185 189 L CA -0.261 54.575 54.840 -0.007 0.000 0.988 189 L CB 0.026 42.086 42.059 0.002 0.000 1.292 189 L HN 0.542 nan 8.230 nan 0.000 0.519 190 D N 1.196 121.543 120.400 -0.089 0.000 2.455 190 D HA 0.198 4.790 4.640 -0.081 0.000 0.241 190 D C -0.392 175.832 176.300 -0.127 0.000 1.138 190 D CA 0.771 54.659 54.000 -0.187 0.000 0.877 190 D CB 0.577 41.017 40.800 -0.600 0.000 1.187 190 D HN 0.127 nan 8.370 nan 0.000 0.451 191 Y N -1.101 119.161 120.300 -0.063 0.000 2.689 191 Y HA 0.677 5.180 4.550 -0.080 0.000 0.333 191 Y C -1.562 174.296 175.900 -0.069 0.000 1.190 191 Y CA -1.443 56.591 58.100 -0.109 0.000 1.063 191 Y CB 1.150 39.596 38.460 -0.024 0.000 1.294 191 Y HN 0.227 nan 8.280 nan 0.000 0.466 192 W N 0.714 122.283 121.300 0.448 0.000 2.736 192 W HA 0.618 5.229 4.660 -0.082 0.000 0.335 192 W C -0.917 175.861 176.519 0.431 0.000 1.059 192 W CA -0.765 56.767 57.345 0.312 0.000 1.226 192 W CB 2.364 31.977 29.460 0.255 0.000 1.416 192 W HN 0.733 nan 8.180 nan 0.000 0.505 193 T N 2.621 117.528 114.554 0.588 0.000 2.916 193 T HA 0.720 5.022 4.350 -0.081 0.000 0.305 193 T C -1.678 173.280 174.700 0.430 0.000 1.119 193 T CA -0.202 62.160 62.100 0.437 0.000 1.008 193 T CB 1.524 70.589 68.868 0.328 0.000 1.129 193 T HN 0.348 nan 8.240 nan 0.000 0.480 194 Y N 1.600 122.030 120.300 0.216 0.000 2.641 194 Y HA 0.720 5.221 4.550 -0.081 0.000 0.333 194 Y C -3.259 172.763 175.900 0.204 0.000 1.174 194 Y CA -2.318 55.888 58.100 0.176 0.000 1.057 194 Y CB 0.714 39.268 38.460 0.157 0.000 1.322 194 Y HN 0.407 nan 8.280 nan 0.000 0.457 195 P HA 0.460 nan 4.420 nan 0.000 0.282 195 P C -0.442 176.934 177.300 0.127 0.000 1.262 195 P CA 0.506 63.640 63.100 0.056 0.000 0.773 195 P CB 1.820 33.587 31.700 0.112 0.000 0.879 196 G N 1.832 110.694 108.800 0.104 0.000 3.003 196 G HA2 0.667 4.578 3.960 -0.081 0.000 0.243 196 G HA3 0.667 4.578 3.960 -0.081 0.000 0.243 196 G C -0.904 174.166 174.900 0.283 0.000 1.176 196 G CA -0.343 44.935 45.100 0.297 0.000 0.812 196 G HN 0.646 nan 8.290 nan 0.000 0.584 197 S N -1.622 114.320 115.700 0.402 0.000 2.794 197 S HA 0.710 5.132 4.470 -0.081 0.000 0.299 197 S C -0.661 174.175 174.600 0.395 0.000 1.179 197 S CA -0.784 57.584 58.200 0.281 0.000 0.838 197 S CB 0.850 64.151 63.200 0.169 0.000 1.206 197 S HN 0.614 nan 8.310 nan 0.000 0.523 198 L N 1.456 122.805 121.223 0.210 0.000 2.439 198 L HA 0.307 4.599 4.340 -0.081 0.000 0.269 198 L C 1.690 178.687 176.870 0.211 0.000 1.179 198 L CA -0.011 54.958 54.840 0.216 0.000 0.828 198 L CB 0.673 42.768 42.059 0.061 0.000 1.106 198 L HN 1.084 nan 8.230 nan 0.000 0.467 199 T N -3.599 111.123 114.554 0.279 0.000 3.107 199 T HA 0.071 4.372 4.350 -0.081 0.000 0.249 199 T C 0.519 175.315 174.700 0.160 0.000 1.096 199 T CA 0.143 62.378 62.100 0.225 0.000 1.012 199 T CB -0.342 68.665 68.868 0.233 0.000 0.977 199 T HN 0.743 nan 8.240 nan 0.000 0.527 200 T N -1.280 113.206 114.554 -0.113 0.000 2.906 200 T HA 0.635 4.937 4.350 -0.081 0.000 0.295 200 T C -3.417 170.629 174.700 -1.089 0.000 1.075 200 T CA -2.437 59.216 62.100 -0.744 0.000 1.005 200 T CB 1.836 70.388 68.868 -0.527 0.000 1.136 200 T HN -0.242 nan 8.240 nan 0.000 0.498 201 P HA 0.133 nan 4.420 nan 0.000 0.266 201 P C -1.650 174.954 177.300 -1.161 0.000 1.193 201 P CA -1.036 60.885 63.100 -1.964 0.000 0.770 201 P CB 0.111 29.899 31.700 -3.188 0.000 0.836 202 P HA 0.038 nan 4.420 nan 0.000 0.247 202 P C 0.150 177.200 177.300 -0.417 0.000 1.225 202 P CA 0.338 63.036 63.100 -0.670 0.000 0.768 202 P CB -0.139 31.447 31.700 -0.190 0.000 1.020 203 L N -2.644 118.331 121.223 -0.413 0.000 3.839 203 L HA -0.204 4.088 4.340 -0.081 0.000 0.416 203 L C 0.347 177.182 176.870 -0.060 0.000 1.195 203 L CA 0.050 54.778 54.840 -0.187 0.000 0.946 203 L CB -2.360 39.614 42.059 -0.141 0.000 1.891 203 L HN 0.091 nan 8.230 nan 0.000 0.963 204 L N 0.993 122.177 121.223 -0.064 0.000 2.499 204 L HA 0.001 4.292 4.340 -0.081 0.000 0.273 204 L C 1.290 178.164 176.870 0.006 0.000 1.195 204 L CA 0.456 55.278 54.840 -0.030 0.000 0.882 204 L CB 0.143 42.169 42.059 -0.056 0.000 1.133 204 L HN 0.196 nan 8.230 nan 0.000 0.483 205 E N 3.049 123.259 120.200 0.017 0.000 2.110 205 E HA 0.101 4.403 4.350 -0.081 0.000 0.300 205 E C -0.139 176.471 176.600 0.016 0.000 1.278 205 E CA -0.232 56.194 56.400 0.043 0.000 1.365 205 E CB 0.054 29.786 29.700 0.053 0.000 1.283 205 E HN 0.635 nan 8.360 nan 0.000 0.490 206 C N 0.790 120.087 119.300 -0.004 0.000 3.115 206 C HA 0.249 4.661 4.460 -0.081 0.000 0.277 206 C C 0.553 175.524 174.990 -0.031 0.000 1.460 206 C CA -0.558 58.441 59.018 -0.033 0.000 1.789 206 C CB -0.545 27.143 27.740 -0.086 0.000 2.674 206 C HN 0.247 nan 8.230 nan 0.000 0.582 207 V N 1.296 121.188 119.914 -0.037 0.000 2.459 207 V HA 0.426 4.498 4.120 -0.081 0.000 0.295 207 V C 0.113 176.100 176.094 -0.179 0.000 1.029 207 V CA 0.220 62.425 62.300 -0.157 0.000 0.874 207 V CB 1.834 33.464 31.823 -0.322 0.000 0.985 207 V HN 0.333 nan 8.190 nan 0.000 0.438 208 T N 4.468 118.867 114.554 -0.259 0.000 2.738 208 T HA 0.323 4.625 4.350 -0.081 0.000 0.298 208 T C -0.613 173.855 174.700 -0.386 0.000 0.962 208 T CA -0.039 61.915 62.100 -0.244 0.000 0.972 208 T CB 0.103 68.833 68.868 -0.229 0.000 0.928 208 T HN 0.559 nan 8.240 nan 0.000 0.474 209 W N 3.724 124.782 121.300 -0.403 0.000 2.315 209 W HA 0.590 5.199 4.660 -0.085 0.000 0.316 209 W C -0.014 176.355 176.519 -0.249 0.000 1.211 209 W CA -0.764 56.355 57.345 -0.377 0.000 1.201 209 W CB 0.655 29.762 29.460 -0.588 0.000 1.184 209 W HN 0.435 nan 8.180 nan 0.000 0.544 210 I N 4.672 125.258 120.570 0.027 0.000 2.493 210 I HA 0.201 4.323 4.170 -0.081 0.000 0.279 210 I C -0.907 175.259 176.117 0.081 0.000 1.045 210 I CA -0.898 60.380 61.300 -0.037 0.000 1.106 210 I CB 0.908 38.698 38.000 -0.350 0.000 1.216 210 I HN -0.095 nan 8.210 nan 0.000 0.459 211 V N 6.762 126.811 119.914 0.225 0.000 2.370 211 V HA 0.373 4.445 4.120 -0.081 0.000 0.283 211 V C 0.406 176.644 176.094 0.240 0.000 1.023 211 V CA -0.605 61.794 62.300 0.164 0.000 0.857 211 V CB 1.725 33.618 31.823 0.118 0.000 0.985 211 V HN 0.502 nan 8.190 nan 0.000 0.443 212 L N 4.268 125.537 121.223 0.076 0.000 2.456 212 L HA 0.236 4.528 4.340 -0.081 0.000 0.272 212 L C 1.650 178.565 176.870 0.076 0.000 1.189 212 L CA 0.063 54.933 54.840 0.050 0.000 0.846 212 L CB 0.484 42.539 42.059 -0.007 0.000 1.111 212 L HN 0.718 nan 8.230 nan 0.000 0.475 213 K N 2.258 122.556 120.400 -0.169 0.000 2.062 213 K HA -0.075 4.197 4.320 -0.081 0.000 0.205 213 K C 0.709 177.308 176.600 -0.000 0.000 1.051 213 K CA 0.781 56.908 56.287 -0.266 0.000 0.941 213 K CB 0.228 32.238 32.500 -0.817 0.000 0.719 213 K HN 0.621 nan 8.250 nan 0.000 0.440 214 E N 1.986 122.144 120.200 -0.070 0.000 2.223 214 E HA 0.133 4.435 4.350 -0.081 0.000 0.282 214 E C -2.439 174.184 176.600 0.038 0.000 1.046 214 E CA -2.446 53.943 56.400 -0.018 0.000 0.857 214 E CB 1.038 30.702 29.700 -0.062 0.000 1.055 214 E HN 0.075 nan 8.360 nan 0.000 0.409 215 P HA 0.172 nan 4.420 nan 0.000 0.276 215 P C -0.614 176.720 177.300 0.057 0.000 1.244 215 P CA -0.278 62.851 63.100 0.048 0.000 0.801 215 P CB 0.572 32.272 31.700 -0.000 0.000 1.006 216 I N -1.756 118.856 120.570 0.069 0.000 2.488 216 I HA 0.609 4.731 4.170 -0.081 0.000 0.299 216 I C -0.157 176.007 176.117 0.078 0.000 0.984 216 I CA -0.757 60.584 61.300 0.070 0.000 1.250 216 I CB 1.707 39.758 38.000 0.084 0.000 1.389 216 I HN 0.204 nan 8.210 nan 0.000 0.488 217 S N 4.939 120.676 115.700 0.063 0.000 2.489 217 S HA 0.779 5.201 4.470 -0.081 0.000 0.291 217 S C -0.236 174.385 174.600 0.035 0.000 1.151 217 S CA -0.607 57.626 58.200 0.054 0.000 1.082 217 S CB 1.552 64.779 63.200 0.045 0.000 1.019 217 S HN 0.890 nan 8.310 nan 0.000 0.492 218 V N -0.169 119.751 119.914 0.010 0.000 3.074 218 V HA 0.904 4.976 4.120 -0.081 0.000 0.314 218 V C 0.136 176.203 176.094 -0.046 0.000 1.117 218 V CA -0.806 61.476 62.300 -0.031 0.000 1.014 218 V CB 1.306 33.069 31.823 -0.100 0.000 1.057 218 V HN 1.141 nan 8.190 nan 0.000 0.438 219 S N 0.810 116.475 115.700 -0.059 0.000 2.617 219 S HA 0.296 4.717 4.470 -0.081 0.000 0.269 219 S C 1.348 175.899 174.600 -0.082 0.000 1.292 219 S CA 0.426 58.594 58.200 -0.053 0.000 1.010 219 S CB 1.241 64.418 63.200 -0.039 0.000 0.944 219 S HN 1.408 nan 8.310 nan 0.000 0.536 220 S N 1.111 116.776 115.700 -0.059 0.000 2.370 220 S HA -0.162 4.260 4.470 -0.081 0.000 0.226 220 S C 1.888 176.440 174.600 -0.080 0.000 1.033 220 S CA 1.654 59.816 58.200 -0.062 0.000 1.011 220 S CB -0.801 62.378 63.200 -0.035 0.000 0.852 220 S HN 0.844 nan 8.310 nan 0.000 0.457 221 E N 0.953 121.113 120.200 -0.066 0.000 2.150 221 E HA -0.173 4.129 4.350 -0.081 0.000 0.193 221 E C 2.040 178.582 176.600 -0.096 0.000 0.985 221 E CA 0.877 57.238 56.400 -0.064 0.000 0.814 221 E CB -0.681 28.994 29.700 -0.040 0.000 0.752 221 E HN 0.679 nan 8.360 nan 0.000 0.466 222 Q N 0.792 120.514 119.800 -0.130 0.000 2.046 222 Q HA -0.069 4.223 4.340 -0.081 0.000 0.200 222 Q C 2.533 178.306 176.000 -0.378 0.000 0.975 222 Q CA 1.655 57.345 55.803 -0.188 0.000 0.836 222 Q CB -0.065 28.561 28.738 -0.185 0.000 0.896 222 Q HN 0.169 nan 8.270 nan 0.000 0.428 223 V N 1.323 120.970 119.914 -0.444 0.000 2.407 223 V HA -0.256 3.815 4.120 -0.081 0.000 0.248 223 V C 2.254 178.149 176.094 -0.332 0.000 1.055 223 V CA 1.424 63.362 62.300 -0.604 0.000 1.049 223 V CB -0.645 30.965 31.823 -0.354 0.000 0.662 223 V HN 0.331 nan 8.190 nan 0.000 0.455 224 L N -0.245 120.877 121.223 -0.168 0.000 2.043 224 L HA -0.238 4.053 4.340 -0.081 0.000 0.212 224 L C 2.645 179.486 176.870 -0.048 0.000 1.075 224 L CA 1.815 56.612 54.840 -0.071 0.000 0.752 224 L CB -0.626 41.406 42.059 -0.046 0.000 0.891 224 L HN 0.314 nan 8.230 nan 0.000 0.432 225 K N -0.905 119.463 120.400 -0.054 0.000 2.209 225 K HA -0.143 4.128 4.320 -0.081 0.000 0.204 225 K C 2.030 178.627 176.600 -0.005 0.000 1.048 225 K CA 1.045 57.318 56.287 -0.024 0.000 0.940 225 K CB -0.165 32.319 32.500 -0.026 0.000 0.729 225 K HN 0.111 nan 8.250 nan 0.000 0.451 226 F N 1.614 121.321 119.950 -0.406 0.000 2.134 226 F HA -0.096 4.391 4.527 -0.066 0.000 0.299 226 F C 2.060 177.643 175.800 -0.362 0.000 1.097 226 F CA 1.153 58.732 58.000 -0.702 0.000 1.264 226 F CB -0.428 37.738 39.000 -1.389 0.000 1.001 226 F HN -0.080 nan 8.300 nan 0.000 0.479 227 R N 0.091 120.619 120.500 0.047 0.000 2.328 227 R HA -0.076 4.216 4.340 -0.081 0.000 0.207 227 R C 1.634 178.010 176.300 0.128 0.000 1.056 227 R CA 0.623 56.860 56.100 0.228 0.000 1.016 227 R CB -0.231 30.183 30.300 0.190 0.000 0.872 227 R HN 0.269 nan 8.270 nan 0.000 0.471 228 K N 0.266 120.696 120.400 0.050 0.000 2.426 228 K HA 0.106 4.378 4.320 -0.081 0.000 0.193 228 K C 0.385 176.985 176.600 0.000 0.000 1.028 228 K CA 0.099 56.396 56.287 0.016 0.000 1.047 228 K CB 0.249 32.741 32.500 -0.014 0.000 0.821 228 K HN 0.091 nan 8.250 nan 0.000 0.513 229 L N 1.276 122.507 121.223 0.015 0.000 2.474 229 L HA 0.033 4.325 4.340 -0.081 0.000 0.259 229 L C 0.163 177.012 176.870 -0.034 0.000 1.232 229 L CA 0.066 54.904 54.840 -0.003 0.000 0.821 229 L CB 0.270 42.371 42.059 0.069 0.000 1.108 229 L HN 0.139 nan 8.230 nan 0.000 0.495 230 N N -0.295 118.374 118.700 -0.051 0.000 2.269 230 N HA 0.290 4.982 4.740 -0.081 0.000 0.304 230 N C 0.140 175.624 175.510 -0.043 0.000 1.072 230 N CA -0.616 52.400 53.050 -0.057 0.000 0.802 230 N CB 1.816 40.297 38.487 -0.010 0.000 1.348 230 N HN 0.419 nan 8.380 nan 0.000 0.484 231 F N 0.565 120.517 119.950 0.004 0.000 2.149 231 F HA -0.067 4.389 4.527 -0.120 0.000 0.294 231 F C 1.792 177.530 175.800 -0.104 0.000 1.095 231 F CA 0.159 58.127 58.000 -0.053 0.000 1.276 231 F CB 0.133 39.116 39.000 -0.027 0.000 1.023 231 F HN 0.537 nan 8.300 nan 0.000 0.480 232 N N 1.324 120.106 118.700 0.137 0.000 2.326 232 N HA 0.067 4.759 4.740 -0.081 0.000 0.239 232 N C 0.249 175.752 175.510 -0.011 0.000 1.301 232 N CA 0.339 53.406 53.050 0.029 0.000 0.909 232 N CB 0.335 38.840 38.487 0.030 0.000 1.156 232 N HN 0.078 nan 8.380 nan 0.000 0.462 233 G N -0.979 107.801 108.800 -0.034 0.000 2.562 233 G HA2 0.046 3.958 3.960 -0.081 0.000 0.275 233 G HA3 0.046 3.958 3.960 -0.081 0.000 0.275 233 G C 0.604 175.487 174.900 -0.028 0.000 1.196 233 G CA -0.438 44.638 45.100 -0.040 0.000 0.908 233 G HN 0.821 nan 8.290 nan 0.000 0.524 234 E N -0.259 119.924 120.200 -0.029 0.000 2.097 234 E HA -0.131 4.171 4.350 -0.081 0.000 0.196 234 E C 2.213 178.801 176.600 -0.020 0.000 1.000 234 E CA 1.409 57.795 56.400 -0.024 0.000 0.804 234 E CB -0.372 29.313 29.700 -0.026 0.000 0.740 234 E HN 0.515 nan 8.360 nan 0.000 0.454 235 G N 0.022 108.809 108.800 -0.022 0.000 3.042 235 G HA2 -0.004 3.908 3.960 -0.081 0.000 0.212 235 G HA3 -0.004 3.908 3.960 -0.081 0.000 0.212 235 G C -0.010 174.879 174.900 -0.019 0.000 1.166 235 G CA -0.230 44.859 45.100 -0.019 0.000 0.767 235 G HN 0.221 nan 8.290 nan 0.000 0.546 236 E N 0.396 120.584 120.200 -0.020 0.000 2.254 236 E HA 0.333 4.635 4.350 -0.081 0.000 0.261 236 E C -2.528 174.067 176.600 -0.009 0.000 1.051 236 E CA -2.107 54.282 56.400 -0.019 0.000 0.902 236 E CB 0.812 30.495 29.700 -0.027 0.000 1.168 236 E HN -0.073 nan 8.360 nan 0.000 0.423 237 P HA -0.029 nan 4.420 nan 0.000 0.266 237 P C -0.976 176.336 177.300 0.019 0.000 1.195 237 P CA 0.350 63.453 63.100 0.005 0.000 0.768 237 P CB 0.390 32.092 31.700 0.004 0.000 0.838 238 E N 1.967 122.181 120.200 0.024 0.000 2.344 238 E HA 0.118 4.420 4.350 -0.081 0.000 0.270 238 E C -0.058 176.579 176.600 0.061 0.000 1.021 238 E CA 0.198 56.620 56.400 0.036 0.000 0.887 238 E CB 0.373 30.089 29.700 0.026 0.000 0.997 238 E HN 0.282 nan 8.360 nan 0.000 0.429 239 E N 3.788 124.042 120.200 0.090 0.000 2.316 239 E HA 0.180 4.482 4.350 -0.081 0.000 0.254 239 E C -1.228 175.451 176.600 0.131 0.000 0.902 239 E CA -0.440 56.050 56.400 0.150 0.000 0.801 239 E CB 0.527 30.361 29.700 0.223 0.000 1.270 239 E HN 0.402 nan 8.360 nan 0.000 0.414 240 L N 3.874 125.146 121.223 0.081 0.000 2.559 240 L HA 0.088 4.380 4.340 -0.081 0.000 0.282 240 L C 1.051 177.804 176.870 -0.195 0.000 1.232 240 L CA 0.476 55.317 54.840 0.001 0.000 0.885 240 L CB 0.286 42.379 42.059 0.056 0.000 1.131 240 L HN 0.586 nan 8.230 nan 0.000 0.498 241 M N 6.319 125.673 119.600 -0.411 0.000 2.557 241 M HA 0.345 4.777 4.480 -0.081 0.000 0.328 241 M C -0.724 175.386 176.300 -0.317 0.000 1.423 241 M CA -0.307 54.379 55.300 -1.023 0.000 1.418 241 M CB -0.068 32.160 32.600 -0.620 0.000 1.381 241 M HN 0.452 nan 8.290 nan 0.000 0.467 242 V N 0.993 120.747 119.914 -0.267 0.000 3.114 242 V HA 0.563 4.634 4.120 -0.081 0.000 0.308 242 V C -0.467 175.638 176.094 0.019 0.000 1.168 242 V CA -0.931 61.360 62.300 -0.014 0.000 1.015 242 V CB 1.966 33.903 31.823 0.190 0.000 1.050 242 V HN 0.742 nan 8.190 nan 0.000 0.433 243 D N 2.114 122.566 120.400 0.087 0.000 2.723 243 D HA -0.155 4.436 4.640 -0.081 0.000 0.236 243 D C 0.335 176.527 176.300 -0.179 0.000 1.138 243 D CA 1.415 55.538 54.000 0.205 0.000 0.676 243 D CB -0.965 39.943 40.800 0.180 0.000 1.069 243 D HN 1.077 nan 8.370 nan 0.000 0.430 244 N N 0.319 118.820 118.700 -0.332 0.000 2.802 244 N HA 0.043 4.735 4.740 -0.081 0.000 0.288 244 N C -0.040 175.182 175.510 -0.481 0.000 1.268 244 N CA -0.509 51.962 53.050 -0.966 0.000 1.035 244 N CB -0.468 37.603 38.487 -0.692 0.000 1.353 244 N HN 0.438 nan 8.380 nan 0.000 0.522 245 W N -0.571 120.653 121.300 -0.126 0.000 2.781 245 W HA 0.550 5.160 4.660 -0.083 0.000 0.345 245 W C -0.420 176.297 176.519 0.329 0.000 1.085 245 W CA -1.144 56.315 57.345 0.191 0.000 1.198 245 W CB 0.671 30.209 29.460 0.130 0.000 1.423 245 W HN -0.143 nan 8.180 nan 0.000 0.532 246 R N 3.850 124.614 120.500 0.439 0.000 2.368 246 R HA 0.401 4.693 4.340 -0.081 0.000 0.302 246 R C -2.113 174.328 176.300 0.236 0.000 1.002 246 R CA -1.525 54.684 56.100 0.182 0.000 0.929 246 R CB 1.475 31.901 30.300 0.210 0.000 1.073 246 R HN 0.176 nan 8.270 nan 0.000 0.464 247 P HA 0.055 nan 4.420 nan 0.000 0.274 247 P C -0.918 176.433 177.300 0.086 0.000 1.256 247 P CA -0.299 62.936 63.100 0.226 0.000 0.795 247 P CB 0.576 32.340 31.700 0.107 0.000 1.038 248 A N 1.899 124.760 122.820 0.069 0.000 2.540 248 A HA 0.095 4.367 4.320 -0.081 0.000 0.239 248 A C 0.491 178.052 177.584 -0.038 0.000 1.061 248 A CA 0.273 52.297 52.037 -0.021 0.000 0.758 248 A CB -0.455 18.530 19.000 -0.025 0.000 0.991 248 A HN 0.432 nan 8.150 nan 0.000 0.502 249 Q N 0.994 120.757 119.800 -0.061 0.000 2.248 249 Q HA 0.461 4.753 4.340 -0.081 0.000 0.263 249 Q C -2.547 173.421 176.000 -0.052 0.000 1.007 249 Q CA -2.166 53.609 55.803 -0.047 0.000 0.877 249 Q CB 0.359 29.081 28.738 -0.027 0.000 1.315 249 Q HN 0.462 nan 8.270 nan 0.000 0.454 250 P HA -0.043 nan 4.420 nan 0.000 0.264 250 P C 0.513 177.790 177.300 -0.038 0.000 1.193 250 P CA 0.023 63.100 63.100 -0.039 0.000 0.763 250 P CB 0.440 32.123 31.700 -0.028 0.000 0.810 251 L N 4.324 125.513 121.223 -0.057 0.000 2.217 251 L HA -0.103 4.188 4.340 -0.081 0.000 0.211 251 L C 1.182 178.041 176.870 -0.019 0.000 1.107 251 L CA 1.513 56.314 54.840 -0.064 0.000 0.783 251 L CB -0.750 41.253 42.059 -0.093 0.000 0.919 251 L HN 0.407 nan 8.230 nan 0.000 0.442 252 K N -1.070 119.321 120.400 -0.015 0.000 1.779 252 K HA -0.378 3.893 4.320 -0.081 0.000 0.128 252 K C 0.446 177.050 176.600 0.007 0.000 1.288 252 K CA 1.854 58.141 56.287 -0.000 0.000 0.398 252 K CB -1.297 31.210 32.500 0.012 0.000 0.609 252 K HN 0.250 nan 8.250 nan 0.000 0.874 253 N N 2.244 120.956 118.700 0.020 0.000 3.250 253 N HA 0.109 4.801 4.740 -0.081 0.000 0.307 253 N C -1.149 174.385 175.510 0.040 0.000 1.355 253 N CA 0.137 53.202 53.050 0.025 0.000 1.192 253 N CB 0.138 38.640 38.487 0.026 0.000 1.478 253 N HN 0.165 nan 8.380 nan 0.000 0.543 254 R N 0.198 120.721 120.500 0.037 0.000 2.771 254 R HA 0.401 4.693 4.340 -0.081 0.000 0.274 254 R C -1.012 175.312 176.300 0.040 0.000 0.987 254 R CA -0.880 55.257 56.100 0.062 0.000 0.908 254 R CB 1.735 32.096 30.300 0.100 0.000 1.213 254 R HN 0.232 nan 8.270 nan 0.000 0.468 255 Q N 1.482 121.321 119.800 0.065 0.000 2.365 255 Q HA 0.524 4.816 4.340 -0.081 0.000 0.269 255 Q C -0.757 175.295 176.000 0.086 0.000 1.061 255 Q CA -0.576 55.256 55.803 0.049 0.000 0.816 255 Q CB 2.394 31.159 28.738 0.045 0.000 1.325 255 Q HN 0.424 nan 8.270 nan 0.000 0.446 256 I N 2.356 122.958 120.570 0.053 0.000 2.315 256 I HA 0.305 4.427 4.170 -0.081 0.000 0.291 256 I C -0.209 175.985 176.117 0.128 0.000 1.006 256 I CA -0.908 60.458 61.300 0.109 0.000 1.265 256 I CB 0.785 38.785 38.000 -0.000 0.000 1.387 256 I HN 0.322 nan 8.210 nan 0.000 0.475 257 K N 5.091 125.595 120.400 0.174 0.000 2.110 257 K HA 0.743 5.015 4.320 -0.081 0.000 0.263 257 K C -0.527 176.146 176.600 0.122 0.000 0.975 257 K CA -0.567 55.780 56.287 0.099 0.000 0.895 257 K CB 2.145 34.677 32.500 0.054 0.000 1.060 257 K HN 0.640 nan 8.250 nan 0.000 0.448 258 A N 0.720 123.506 122.820 -0.056 0.000 2.337 258 A HA 0.358 4.630 4.320 -0.081 0.000 0.329 258 A C 0.783 178.099 177.584 -0.447 0.000 1.146 258 A CA -0.478 51.362 52.037 -0.328 0.000 0.800 258 A CB 0.742 19.340 19.000 -0.669 0.000 1.220 258 A HN 0.714 nan 8.150 nan 0.000 0.472 259 S N 0.446 115.779 115.700 -0.613 0.000 2.558 259 S HA 0.269 4.690 4.470 -0.081 0.000 0.217 259 S C 0.100 174.691 174.600 -0.016 0.000 0.975 259 S CA 0.123 58.021 58.200 -0.504 0.000 0.912 259 S CB -0.713 61.793 63.200 -1.157 0.000 0.776 259 S HN 1.004 nan 8.310 nan 0.000 0.526 260 F N 0.159 120.092 119.950 -0.028 0.000 2.546 260 F HA 0.808 5.287 4.527 -0.081 0.000 0.320 260 F C -0.324 175.482 175.800 0.009 0.000 1.076 260 F CA -1.732 56.267 58.000 -0.000 0.000 0.928 260 F CB 1.208 40.116 39.000 -0.153 0.000 1.189 260 F HN -0.147 nan 8.300 nan 0.000 0.465 261 K N 0.000 120.247 120.400 -0.255 0.000 2.780 261 K HA 0.000 4.272 4.320 -0.081 0.000 0.191 261 K CA 0.000 56.025 56.287 -0.437 0.000 0.838 261 K CB 0.000 32.047 32.500 -0.755 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543