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 1xq0_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 0.000 175.403 175.328 0.125 0.000 0.993 3 H CA 0.000 56.075 56.048 0.045 0.000 1.023 3 H CB 0.000 29.774 29.762 0.019 0.000 1.292 4 H N -0.304 118.830 119.070 0.105 0.000 2.906 4 H HA 0.020 4.576 4.556 -0.000 0.000 0.265 4 H C -1.076 174.287 175.328 0.057 0.000 1.278 4 H CA -0.459 55.607 56.048 0.031 0.000 1.549 4 H CB 0.475 30.153 29.762 -0.141 0.000 1.908 4 H HN 0.251 nan 8.280 nan 0.000 0.494 5 W N 4.403 125.774 121.300 0.118 0.000 2.126 5 W HA 0.593 5.252 4.660 -0.001 0.000 0.346 5 W C -0.449 175.912 176.519 -0.265 0.000 1.279 5 W CA 0.395 57.720 57.345 -0.034 0.000 1.259 5 W CB 0.331 29.692 29.460 -0.165 0.000 1.133 5 W HN 0.766 nan 8.180 nan 0.000 0.592 6 G N 0.987 109.865 108.800 0.130 0.000 2.588 6 G HA2 0.362 4.322 3.960 -0.000 0.000 0.281 6 G HA3 0.362 4.322 3.960 -0.000 0.000 0.281 6 G C -1.855 173.012 174.900 -0.055 0.000 1.223 6 G CA -0.702 44.277 45.100 -0.202 0.000 0.871 6 G HN 0.445 nan 8.290 nan 0.000 0.492 7 Y N 0.897 121.153 120.300 -0.073 0.000 2.641 7 Y HA 0.445 4.996 4.550 0.000 0.000 0.248 7 Y C 1.597 177.414 175.900 -0.140 0.000 1.170 7 Y CA -0.180 57.883 58.100 -0.062 0.000 1.201 7 Y CB 0.949 39.377 38.460 -0.054 0.000 1.232 7 Y HN 0.658 nan 8.280 nan 0.000 0.537 8 G N 0.065 108.845 108.800 -0.034 0.000 2.621 8 G HA2 0.099 4.059 3.960 -0.000 0.000 0.271 8 G HA3 0.099 4.059 3.960 -0.000 0.000 0.271 8 G C 0.876 175.760 174.900 -0.027 0.000 1.236 8 G CA -0.287 44.799 45.100 -0.023 0.000 0.958 8 G HN 0.111 nan 8.290 nan 0.000 0.512 9 K N -1.112 119.262 120.400 -0.044 0.000 2.211 9 K HA -0.043 4.277 4.320 -0.000 0.000 0.203 9 K C 1.738 178.176 176.600 -0.271 0.000 1.050 9 K CA 1.506 57.691 56.287 -0.169 0.000 0.945 9 K CB -0.214 32.131 32.500 -0.259 0.000 0.732 9 K HN 0.618 nan 8.250 nan 0.000 0.451 10 H N -1.262 117.773 119.070 -0.059 0.000 2.652 10 H HA 0.218 4.774 4.556 -0.000 0.000 0.274 10 H C 0.040 175.056 175.328 -0.520 0.000 1.021 10 H CA 0.511 56.384 56.048 -0.291 0.000 1.187 10 H CB 0.335 29.987 29.762 -0.184 0.000 1.505 10 H HN 0.334 nan 8.280 nan 0.000 0.530 11 N N -0.593 118.044 118.700 -0.106 0.000 2.142 11 N HA 0.101 4.841 4.740 -0.000 0.000 0.233 11 N C 0.654 176.280 175.510 0.193 0.000 1.335 11 N CA 0.197 53.261 53.050 0.024 0.000 0.837 11 N CB -0.029 38.487 38.487 0.047 0.000 1.238 11 N HN 0.153 nan 8.380 nan 0.000 0.501 12 G N 1.329 110.181 108.800 0.087 0.000 2.553 12 G HA2 0.323 4.282 3.960 -0.000 0.000 0.278 12 G HA3 0.323 4.282 3.960 -0.000 0.000 0.278 12 G C -1.486 172.970 174.900 -0.741 0.000 1.349 12 G CA -1.136 43.875 45.100 -0.149 0.000 1.037 12 G HN -0.088 nan 8.290 nan 0.000 0.508 13 P HA -0.192 nan 4.420 nan 0.000 0.218 13 P C 1.810 178.619 177.300 -0.819 0.000 1.154 13 P CA 1.858 63.870 63.100 -1.815 0.000 0.872 13 P CB 0.131 31.151 31.700 -1.134 0.000 0.790 14 E N -1.491 118.417 120.200 -0.487 0.000 2.333 14 E HA -0.216 4.134 4.350 -0.000 0.000 0.198 14 E C 1.352 177.800 176.600 -0.252 0.000 1.007 14 E CA 1.455 57.665 56.400 -0.316 0.000 0.845 14 E CB -1.273 28.217 29.700 -0.350 0.000 0.766 14 E HN 0.497 nan 8.360 nan 0.000 0.507 15 H N -1.530 117.483 119.070 -0.096 0.000 2.648 15 H HA 0.064 4.619 4.556 -0.001 0.000 0.265 15 H C 1.144 176.530 175.328 0.097 0.000 0.961 15 H CA 0.115 56.161 56.048 -0.003 0.000 1.185 15 H CB -0.007 29.776 29.762 0.035 0.000 1.449 15 H HN 0.174 nan 8.280 nan 0.000 0.523 16 W N 1.988 123.354 121.300 0.110 0.000 2.325 16 W HA -0.179 4.480 4.660 -0.001 0.000 0.299 16 W C 2.446 179.039 176.519 0.122 0.000 1.215 16 W CA 1.541 58.962 57.345 0.127 0.000 1.244 16 W CB -1.276 28.209 29.460 0.042 0.000 1.140 16 W HN 0.579 nan 8.180 nan 0.000 0.523 17 H N -0.734 118.520 119.070 0.306 0.000 2.457 17 H HA -0.057 4.499 4.556 -0.001 0.000 0.297 17 H C 1.821 177.228 175.328 0.133 0.000 1.092 17 H CA 1.906 58.069 56.048 0.191 0.000 1.309 17 H CB -0.726 29.100 29.762 0.106 0.000 1.382 17 H HN 0.043 nan 8.280 nan 0.000 0.535 18 K N 0.018 120.144 120.400 -0.456 0.000 2.097 18 K HA -0.108 4.211 4.320 -0.000 0.000 0.205 18 K C 1.206 177.722 176.600 -0.141 0.000 1.050 18 K CA 1.491 57.620 56.287 -0.264 0.000 0.938 18 K CB 0.149 32.502 32.500 -0.246 0.000 0.718 18 K HN 0.446 nan 8.250 nan 0.000 0.442 19 D N -0.880 119.421 120.400 -0.166 0.000 2.338 19 D HA 0.032 4.671 4.640 -0.000 0.000 0.208 19 D C -0.320 175.497 176.300 -0.805 0.000 0.997 19 D CA 0.702 54.414 54.000 -0.479 0.000 0.880 19 D CB 0.490 40.928 40.800 -0.604 0.000 0.980 19 D HN 0.029 nan 8.370 nan 0.000 0.509 20 F N 0.013 119.962 119.950 -0.002 0.000 2.686 20 F HA 0.306 4.833 4.527 -0.000 0.000 0.365 20 F C -1.904 173.923 175.800 0.044 0.000 1.196 20 F CA -1.957 56.035 58.000 -0.014 0.000 1.198 20 F CB 1.917 40.861 39.000 -0.093 0.000 1.454 20 F HN -0.265 nan 8.300 nan 0.000 0.539 21 P HA -0.206 nan 4.420 nan 0.000 0.218 21 P C 1.981 179.364 177.300 0.139 0.000 1.146 21 P CA 1.309 64.494 63.100 0.141 0.000 0.813 21 P CB 0.353 32.103 31.700 0.083 0.000 0.778 22 I N -1.299 119.354 120.570 0.137 0.000 2.916 22 I HA -0.185 3.985 4.170 -0.000 0.000 0.267 22 I C 1.761 177.944 176.117 0.111 0.000 1.263 22 I CA 0.524 61.886 61.300 0.104 0.000 1.471 22 I CB -0.154 37.896 38.000 0.084 0.000 1.089 22 I HN -0.095 nan 8.210 nan 0.000 0.468 23 A N 0.519 123.435 122.820 0.159 0.000 2.024 23 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 23 A C 1.931 179.585 177.584 0.117 0.000 1.164 23 A CA 1.364 53.503 52.037 0.169 0.000 0.643 23 A CB -0.320 18.845 19.000 0.274 0.000 0.806 23 A HN 0.464 nan 8.150 nan 0.000 0.451 24 K N 0.098 120.554 120.400 0.094 0.000 2.570 24 K HA 0.242 4.562 4.320 -0.000 0.000 0.210 24 K C 0.853 177.477 176.600 0.039 0.000 1.048 24 K CA 0.050 56.361 56.287 0.040 0.000 1.167 24 K CB 0.460 32.963 32.500 0.004 0.000 0.892 24 K HN 0.394 nan 8.250 nan 0.000 0.480 25 G N 0.885 109.718 108.800 0.055 0.000 2.611 25 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.273 25 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.273 25 G C 0.596 175.524 174.900 0.047 0.000 1.305 25 G CA -0.346 44.785 45.100 0.051 0.000 1.010 25 G HN 0.110 nan 8.290 nan 0.000 0.509 26 E N -0.532 119.698 120.200 0.050 0.000 2.318 26 E HA -0.026 4.324 4.350 -0.000 0.000 0.193 26 E C 1.250 177.893 176.600 0.072 0.000 0.998 26 E CA 0.445 56.876 56.400 0.051 0.000 0.859 26 E CB 0.248 29.976 29.700 0.046 0.000 0.812 26 E HN 0.655 nan 8.360 nan 0.000 0.492 27 R N 0.786 121.339 120.500 0.090 0.000 2.701 27 R HA 0.284 4.624 4.340 -0.000 0.000 0.281 27 R C -0.146 176.246 176.300 0.153 0.000 1.367 27 R CA -0.400 55.779 56.100 0.132 0.000 1.510 27 R CB 0.403 30.785 30.300 0.137 0.000 1.306 27 R HN -0.221 nan 8.270 nan 0.000 0.682 28 Q N 0.906 120.782 119.800 0.126 0.000 2.260 28 Q HA 0.410 4.749 4.340 -0.000 0.000 0.242 28 Q C -0.415 175.663 176.000 0.130 0.000 0.932 28 Q CA -0.180 55.695 55.803 0.120 0.000 0.891 28 Q CB 2.131 30.919 28.738 0.082 0.000 1.222 28 Q HN 0.360 nan 8.270 nan 0.000 0.453 29 S N 1.989 117.754 115.700 0.109 0.000 2.600 29 S HA 0.660 5.130 4.470 -0.000 0.000 0.300 29 S C -2.346 172.203 174.600 -0.085 0.000 1.087 29 S CA -1.130 57.065 58.200 -0.008 0.000 0.965 29 S CB 2.068 65.223 63.200 -0.074 0.000 1.089 29 S HN 0.453 nan 8.310 nan 0.000 0.496 30 P HA 0.504 nan 4.420 nan 0.000 0.282 30 P C -0.961 176.128 177.300 -0.351 0.000 1.287 30 P CA -0.413 62.302 63.100 -0.642 0.000 0.792 30 P CB 0.582 31.739 31.700 -0.905 0.000 1.163 31 V N -4.438 115.257 119.914 -0.366 0.000 3.181 31 V HA 0.567 4.686 4.120 -0.000 0.000 0.308 31 V C -0.977 175.025 176.094 -0.154 0.000 1.214 31 V CA -1.088 61.069 62.300 -0.238 0.000 1.053 31 V CB 1.495 33.093 31.823 -0.376 0.000 1.069 31 V HN 0.454 nan 8.190 nan 0.000 0.441 32 D N 0.791 121.107 120.400 -0.140 0.000 2.225 32 D HA 0.473 5.112 4.640 -0.000 0.000 0.248 32 D C -0.386 175.813 176.300 -0.168 0.000 1.096 32 D CA -0.263 53.671 54.000 -0.111 0.000 0.863 32 D CB 1.054 41.800 40.800 -0.090 0.000 1.156 32 D HN 0.660 nan 8.370 nan 0.000 0.450 33 I N 3.449 123.896 120.570 -0.204 0.000 2.291 33 I HA 0.125 4.294 4.170 -0.000 0.000 0.292 33 I C 0.008 175.952 176.117 -0.288 0.000 1.064 33 I CA -0.531 60.557 61.300 -0.354 0.000 1.269 33 I CB 0.823 38.426 38.000 -0.661 0.000 1.418 33 I HN 0.371 nan 8.210 nan 0.000 0.485 34 D N 5.109 125.394 120.400 -0.192 0.000 2.339 34 D HA 0.044 4.683 4.640 -0.000 0.000 0.241 34 D C 1.358 177.610 176.300 -0.080 0.000 1.183 34 D CA -0.257 53.693 54.000 -0.083 0.000 0.859 34 D CB 1.295 42.081 40.800 -0.024 0.000 1.067 34 D HN 0.623 nan 8.370 nan 0.000 0.484 35 T N 0.857 115.361 114.554 -0.084 0.000 3.113 35 T HA -0.095 4.255 4.350 -0.000 0.000 0.263 35 T C 1.354 175.988 174.700 -0.109 0.000 1.143 35 T CA 0.767 62.829 62.100 -0.063 0.000 1.090 35 T CB -0.211 68.638 68.868 -0.031 0.000 0.922 35 T HN 0.455 nan 8.240 nan 0.000 0.521 36 H N 1.372 120.447 119.070 0.009 0.000 2.512 36 H HA 0.104 4.659 4.556 -0.001 0.000 0.279 36 H C 2.307 177.639 175.328 0.006 0.000 0.999 36 H CA 1.738 57.792 56.048 0.010 0.000 1.283 36 H CB 0.293 30.053 29.762 -0.002 0.000 1.421 36 H HN 0.692 nan 8.280 nan 0.000 0.554 37 T N -2.736 111.875 114.554 0.095 0.000 3.003 37 T HA 0.429 4.778 4.350 -0.000 0.000 0.261 37 T C 0.985 175.704 174.700 0.032 0.000 1.003 37 T CA 0.035 62.166 62.100 0.053 0.000 0.917 37 T CB 0.193 69.081 68.868 0.032 0.000 1.084 37 T HN 0.235 nan 8.240 nan 0.000 0.522 38 A N 1.876 124.712 122.820 0.026 0.000 2.511 38 A HA 0.455 4.775 4.320 -0.000 0.000 0.242 38 A C 0.286 177.906 177.584 0.059 0.000 1.069 38 A CA -0.252 51.815 52.037 0.049 0.000 0.763 38 A CB 0.078 19.136 19.000 0.098 0.000 1.001 38 A HN 0.518 nan 8.150 nan 0.000 0.498 39 K N 2.639 123.074 120.400 0.060 0.000 2.240 39 K HA 0.312 4.632 4.320 -0.000 0.000 0.271 39 K C -1.100 175.519 176.600 0.031 0.000 1.018 39 K CA -0.552 55.760 56.287 0.043 0.000 0.874 39 K CB 0.584 33.099 32.500 0.025 0.000 1.098 39 K HN 0.672 nan 8.250 nan 0.000 0.458 40 Y N 3.661 123.900 120.300 -0.102 0.000 2.465 40 Y HA 0.114 4.665 4.550 0.001 0.000 0.331 40 Y C -0.723 175.121 175.900 -0.093 0.000 1.102 40 Y CA -0.119 57.886 58.100 -0.158 0.000 1.358 40 Y CB 0.687 39.046 38.460 -0.168 0.000 1.213 40 Y HN 0.588 nan 8.280 nan 0.000 0.525 41 D N 8.959 128.950 120.400 -0.682 0.000 2.462 41 D HA 0.283 4.923 4.640 -0.000 0.000 0.245 41 D C -2.078 173.753 176.300 -0.782 0.000 1.122 41 D CA -2.470 51.168 54.000 -0.602 0.000 0.864 41 D CB 1.841 42.494 40.800 -0.245 0.000 1.098 41 D HN 0.394 nan 8.370 nan 0.000 0.541 42 P HA -0.058 nan 4.420 nan 0.000 0.228 42 P C 0.807 177.993 177.300 -0.190 0.000 1.151 42 P CA 0.400 63.230 63.100 -0.450 0.000 0.770 42 P CB 0.497 32.041 31.700 -0.260 0.000 0.786 43 S N -0.407 115.191 115.700 -0.171 0.000 2.527 43 S HA 0.082 4.552 4.470 -0.000 0.000 0.222 43 S C 1.046 175.620 174.600 -0.043 0.000 0.985 43 S CA 0.001 58.152 58.200 -0.081 0.000 0.921 43 S CB -0.508 62.653 63.200 -0.065 0.000 0.772 43 S HN 0.170 nan 8.310 nan 0.000 0.529 44 L N 2.749 123.940 121.223 -0.054 0.000 2.410 44 L HA 0.144 4.483 4.340 -0.000 0.000 0.273 44 L C 0.353 177.259 176.870 0.061 0.000 1.144 44 L CA 0.081 54.939 54.840 0.030 0.000 0.863 44 L CB 0.370 42.447 42.059 0.030 0.000 1.140 44 L HN 0.056 nan 8.230 nan 0.000 0.463 45 K N 4.291 124.745 120.400 0.091 0.000 2.098 45 K HA 0.383 4.703 4.320 -0.000 0.000 0.257 45 K C -2.291 174.392 176.600 0.138 0.000 0.999 45 K CA -1.701 54.633 56.287 0.077 0.000 0.924 45 K CB 0.389 32.912 32.500 0.037 0.000 1.028 45 K HN 0.269 nan 8.250 nan 0.000 0.466 46 P HA 0.035 nan 4.420 nan 0.000 0.272 46 P C -0.611 176.725 177.300 0.061 0.000 1.223 46 P CA -0.086 63.081 63.100 0.112 0.000 0.784 46 P CB 0.466 32.194 31.700 0.045 0.000 0.923 47 L N 1.332 122.583 121.223 0.046 0.000 2.426 47 L HA 0.213 4.552 4.340 -0.000 0.000 0.271 47 L C 0.825 177.623 176.870 -0.119 0.000 1.169 47 L CA 0.305 55.077 54.840 -0.113 0.000 0.836 47 L CB 0.568 42.512 42.059 -0.193 0.000 1.112 47 L HN 0.355 nan 8.230 nan 0.000 0.465 48 S N 2.803 118.408 115.700 -0.158 0.000 2.594 48 S HA 0.493 4.962 4.470 -0.000 0.000 0.322 48 S C -0.712 173.757 174.600 -0.219 0.000 1.085 48 S CA -0.642 57.467 58.200 -0.150 0.000 1.116 48 S CB 0.714 63.848 63.200 -0.110 0.000 0.979 48 S HN 0.280 nan 8.310 nan 0.000 0.465 49 V N 5.011 124.761 119.914 -0.272 0.000 2.347 49 V HA 0.480 4.600 4.120 -0.000 0.000 0.280 49 V C -0.098 175.775 176.094 -0.368 0.000 1.021 49 V CA -0.586 61.443 62.300 -0.453 0.000 0.847 49 V CB 1.571 33.010 31.823 -0.639 0.000 0.990 49 V HN 0.859 nan 8.190 nan 0.000 0.444 50 S N 4.949 120.490 115.700 -0.266 0.000 2.426 50 S HA 0.425 4.895 4.470 -0.000 0.000 0.236 50 S C -0.236 174.434 174.600 0.117 0.000 1.368 50 S CA -0.375 57.778 58.200 -0.079 0.000 1.154 50 S CB 0.099 63.281 63.200 -0.030 0.000 1.037 50 S HN 0.661 nan 8.310 nan 0.000 0.481 51 Y N 1.711 121.995 120.300 -0.027 0.000 2.507 51 Y HA 0.098 4.647 4.550 -0.001 0.000 0.254 51 Y C 1.875 177.773 175.900 -0.004 0.000 1.171 51 Y CA -1.362 56.725 58.100 -0.022 0.000 1.238 51 Y CB -0.301 38.141 38.460 -0.030 0.000 1.148 51 Y HN 0.563 nan 8.280 nan 0.000 0.525 52 D N -0.206 120.278 120.400 0.140 0.000 2.182 52 D HA -0.218 4.421 4.640 -0.000 0.000 0.201 52 D C 0.760 177.106 176.300 0.076 0.000 0.986 52 D CA 1.155 55.204 54.000 0.082 0.000 0.847 52 D CB -0.184 40.643 40.800 0.046 0.000 0.942 52 D HN 0.384 nan 8.370 nan 0.000 0.467 53 Q N 0.240 120.090 119.800 0.084 0.000 2.246 53 Q HA 0.363 4.703 4.340 -0.000 0.000 0.202 53 Q C 0.226 176.284 176.000 0.096 0.000 0.883 53 Q CA -0.325 55.523 55.803 0.075 0.000 0.952 53 Q CB 0.851 29.625 28.738 0.060 0.000 1.078 53 Q HN 0.267 nan 8.270 nan 0.000 0.493 54 A N 1.161 124.046 122.820 0.109 0.000 2.520 54 A HA 0.188 4.507 4.320 -0.000 0.000 0.245 54 A C 0.046 177.782 177.584 0.253 0.000 1.072 54 A CA 0.392 52.518 52.037 0.149 0.000 0.761 54 A CB 0.276 19.308 19.000 0.054 0.000 1.004 54 A HN 0.088 nan 8.150 nan 0.000 0.499 55 T N 2.893 117.648 114.554 0.336 0.000 2.977 55 T HA 0.413 4.763 4.350 -0.000 0.000 0.346 55 T C 0.301 175.097 174.700 0.160 0.000 1.140 55 T CA -0.130 62.101 62.100 0.218 0.000 1.040 55 T CB 0.354 69.304 68.868 0.136 0.000 1.046 55 T HN 0.888 nan 8.240 nan 0.000 0.494 56 S N 3.299 118.972 115.700 -0.045 0.000 2.576 56 S HA 0.471 4.941 4.470 -0.000 0.000 0.276 56 S C 0.924 175.396 174.600 -0.213 0.000 1.339 56 S CA -0.790 57.118 58.200 -0.487 0.000 1.039 56 S CB 0.895 63.862 63.200 -0.388 0.000 0.902 56 S HN 0.567 nan 8.310 nan 0.000 0.516 57 L N 0.901 121.990 121.223 -0.223 0.000 2.541 57 L HA 0.403 4.742 4.340 -0.000 0.000 0.187 57 L C 1.031 177.876 176.870 -0.041 0.000 1.098 57 L CA -0.078 54.708 54.840 -0.090 0.000 0.846 57 L CB -0.048 41.972 42.059 -0.065 0.000 1.151 57 L HN 0.872 nan 8.230 nan 0.000 0.492 58 R N -0.409 120.054 120.500 -0.061 0.000 2.733 58 R HA 0.594 4.934 4.340 -0.000 0.000 0.272 58 R C -1.540 174.692 176.300 -0.114 0.000 1.029 58 R CA -0.735 55.353 56.100 -0.020 0.000 0.888 58 R CB 2.022 32.299 30.300 -0.038 0.000 1.251 58 R HN -0.026 nan 8.270 nan 0.000 0.464 59 I N 2.224 122.692 120.570 -0.169 0.000 2.509 59 I HA 0.594 4.763 4.170 -0.000 0.000 0.293 59 I C -1.439 174.569 176.117 -0.182 0.000 1.020 59 I CA -1.320 59.798 61.300 -0.304 0.000 1.088 59 I CB 1.840 39.447 38.000 -0.655 0.000 1.267 59 I HN 0.741 nan 8.210 nan 0.000 0.430 60 L N 5.012 126.165 121.223 -0.117 0.000 2.465 60 L HA 0.651 4.990 4.340 -0.000 0.000 0.257 60 L C -1.671 175.196 176.870 -0.004 0.000 0.988 60 L CA -0.836 53.965 54.840 -0.066 0.000 0.827 60 L CB 1.966 43.993 42.059 -0.054 0.000 1.397 60 L HN 0.510 nan 8.230 nan 0.000 0.410 61 N N 2.114 120.810 118.700 -0.007 0.000 2.457 61 N HA 0.215 4.954 4.740 -0.000 0.000 0.250 61 N C -0.467 175.040 175.510 -0.005 0.000 0.982 61 N CA -0.357 52.711 53.050 0.030 0.000 0.941 61 N CB 0.925 39.416 38.487 0.008 0.000 1.120 61 N HN 0.887 nan 8.380 nan 0.000 0.505 62 N N 3.193 121.888 118.700 -0.008 0.000 2.235 62 N HA 0.133 4.873 4.740 -0.000 0.000 0.209 62 N C 0.922 176.292 175.510 -0.232 0.000 1.122 62 N CA 0.366 53.369 53.050 -0.079 0.000 0.845 62 N CB -0.048 38.418 38.487 -0.034 0.000 1.004 62 N HN 0.674 nan 8.380 nan 0.000 0.499 63 G N 0.170 108.889 108.800 -0.136 0.000 2.176 63 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.253 63 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.253 63 G C 0.541 175.400 174.900 -0.069 0.000 0.979 63 G CA 0.565 45.575 45.100 -0.149 0.000 0.641 63 G HN 0.549 nan 8.290 nan 0.000 0.530 64 H N -0.521 118.665 119.070 0.192 0.000 2.927 64 H HA 0.668 5.223 4.556 -0.001 0.000 0.255 64 H C 1.298 176.741 175.328 0.191 0.000 0.974 64 H CA 1.434 57.659 56.048 0.294 0.000 1.199 64 H CB 0.934 30.853 29.762 0.261 0.000 1.447 64 H HN 1.345 nan 8.280 nan 0.000 0.467 65 A N 0.483 123.420 122.820 0.196 0.000 2.429 65 A HA 0.397 4.716 4.320 -0.000 0.000 0.295 65 A C -1.780 175.924 177.584 0.200 0.000 1.032 65 A CA -0.653 51.460 52.037 0.126 0.000 0.572 65 A CB -0.209 18.764 19.000 -0.046 0.000 1.487 65 A HN 0.087 nan 8.150 nan 0.000 0.632 66 F N 0.150 120.212 119.950 0.186 0.000 2.480 66 F HA 0.879 5.405 4.527 -0.001 0.000 0.329 66 F C -0.457 175.373 175.800 0.050 0.000 1.091 66 F CA -1.048 56.969 58.000 0.029 0.000 0.972 66 F CB 1.282 40.220 39.000 -0.104 0.000 1.150 66 F HN 0.453 nan 8.300 nan 0.000 0.467 67 N N 1.054 119.820 118.700 0.111 0.000 2.225 67 N HA 0.626 5.366 4.740 -0.000 0.000 0.298 67 N C -1.777 173.627 175.510 -0.177 0.000 1.076 67 N CA -0.863 52.173 53.050 -0.024 0.000 0.792 67 N CB 2.521 41.000 38.487 -0.013 0.000 1.498 67 N HN 0.534 nan 8.380 nan 0.000 0.474 68 V N 1.132 120.780 119.914 -0.444 0.000 2.384 68 V HA 0.323 4.443 4.120 -0.000 0.000 0.287 68 V C -0.192 175.661 176.094 -0.401 0.000 1.020 68 V CA -0.630 61.310 62.300 -0.599 0.000 0.850 68 V CB 1.027 32.169 31.823 -1.135 0.000 0.987 68 V HN 0.603 nan 8.190 nan 0.000 0.436 69 E N 3.974 123.999 120.200 -0.291 0.000 2.231 69 E HA 0.601 4.950 4.350 -0.000 0.000 0.277 69 E C -1.404 175.049 176.600 -0.245 0.000 0.999 69 E CA -0.386 55.934 56.400 -0.132 0.000 0.827 69 E CB 1.882 31.532 29.700 -0.083 0.000 1.101 69 E HN 0.471 nan 8.360 nan 0.000 0.393 70 F N 0.473 120.418 119.950 -0.008 0.000 2.556 70 F HA 0.166 4.692 4.527 -0.001 0.000 0.327 70 F C 0.264 176.090 175.800 0.045 0.000 1.059 70 F CA -1.085 56.932 58.000 0.029 0.000 0.953 70 F CB 1.238 40.253 39.000 0.026 0.000 1.227 70 F HN 0.301 nan 8.300 nan 0.000 0.478 71 D N 1.326 121.869 120.400 0.238 0.000 2.374 71 D HA 0.085 4.725 4.640 -0.000 0.000 0.240 71 D C 0.056 176.473 176.300 0.196 0.000 1.229 71 D CA -0.253 53.848 54.000 0.169 0.000 0.895 71 D CB 0.284 41.156 40.800 0.120 0.000 1.046 71 D HN 0.498 nan 8.370 nan 0.000 0.498 72 D N 1.602 122.134 120.400 0.220 0.000 2.395 72 D HA -0.064 4.576 4.640 -0.000 0.000 0.226 72 D C 1.106 177.556 176.300 0.250 0.000 1.146 72 D CA -0.074 54.075 54.000 0.249 0.000 0.830 72 D CB -0.116 40.937 40.800 0.423 0.000 0.958 72 D HN 0.274 nan 8.370 nan 0.000 0.501 73 S N 0.043 115.852 115.700 0.182 0.000 2.343 73 S HA -0.164 4.306 4.470 -0.000 0.000 0.219 73 S C 1.111 175.787 174.600 0.127 0.000 1.033 73 S CA 0.511 58.804 58.200 0.155 0.000 1.014 73 S CB -0.489 62.777 63.200 0.109 0.000 0.915 73 S HN 0.297 nan 8.310 nan 0.000 0.435 74 Q N 0.898 120.754 119.800 0.093 0.000 2.249 74 Q HA 0.335 4.675 4.340 -0.000 0.000 0.226 74 Q C -0.839 175.186 176.000 0.041 0.000 0.983 74 Q CA -0.369 55.472 55.803 0.063 0.000 0.930 74 Q CB 0.407 29.177 28.738 0.052 0.000 1.193 74 Q HN 0.301 nan 8.270 nan 0.000 0.508 75 D N 0.396 120.806 120.400 0.016 0.000 2.977 75 D HA 0.017 4.657 4.640 -0.000 0.000 0.241 75 D C 0.107 176.407 176.300 -0.000 0.000 1.206 75 D CA 0.299 54.289 54.000 -0.017 0.000 0.902 75 D CB 0.047 40.831 40.800 -0.028 0.000 1.131 75 D HN 0.294 nan 8.370 nan 0.000 0.447 76 K N 0.185 120.598 120.400 0.022 0.000 1.992 76 K HA 0.120 4.440 4.320 -0.000 0.000 0.207 76 K C 0.781 177.409 176.600 0.047 0.000 1.021 76 K CA 0.299 56.611 56.287 0.042 0.000 1.018 76 K CB -0.281 32.258 32.500 0.066 0.000 1.129 76 K HN 0.147 nan 8.250 nan 0.000 0.471 77 A N 1.797 124.651 122.820 0.057 0.000 2.491 77 A HA 0.305 4.624 4.320 -0.000 0.000 0.261 77 A C -0.068 177.589 177.584 0.122 0.000 1.101 77 A CA -0.277 51.827 52.037 0.112 0.000 0.772 77 A CB -0.596 18.383 19.000 -0.034 0.000 1.043 77 A HN 0.336 nan 8.150 nan 0.000 0.501 78 V N 1.113 121.122 119.914 0.159 0.000 3.078 78 V HA 0.863 4.983 4.120 -0.000 0.000 0.311 78 V C -0.827 175.302 176.094 0.059 0.000 1.138 78 V CA -1.087 61.270 62.300 0.096 0.000 1.007 78 V CB 1.685 33.507 31.823 -0.003 0.000 1.045 78 V HN 0.999 nan 8.190 nan 0.000 0.432 79 L N 3.030 124.241 121.223 -0.021 0.000 2.365 79 L HA 0.922 5.262 4.340 -0.000 0.000 0.273 79 L C -0.371 176.409 176.870 -0.150 0.000 1.000 79 L CA 0.002 54.714 54.840 -0.214 0.000 0.819 79 L CB 1.538 43.251 42.059 -0.577 0.000 1.284 79 L HN 1.128 nan 8.230 nan 0.000 0.418 80 K N 2.987 123.287 120.400 -0.167 0.000 2.507 80 K HA 0.940 5.260 4.320 -0.000 0.000 0.284 80 K C -0.117 176.399 176.600 -0.139 0.000 1.038 80 K CA -0.568 55.655 56.287 -0.106 0.000 0.903 80 K CB 0.883 33.349 32.500 -0.056 0.000 1.531 80 K HN 1.083 nan 8.250 nan 0.000 0.430 81 G N -0.549 108.194 108.800 -0.094 0.000 2.593 81 G HA2 0.170 4.130 3.960 -0.000 0.000 0.237 81 G HA3 0.170 4.130 3.960 -0.000 0.000 0.237 81 G C 0.605 175.436 174.900 -0.115 0.000 1.312 81 G CA 0.423 45.473 45.100 -0.084 0.000 0.896 81 G HN 1.858 nan 8.290 nan 0.000 0.574 82 G N -0.734 108.023 108.800 -0.071 0.000 2.611 82 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.301 82 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.301 82 G C -0.376 174.517 174.900 -0.013 0.000 1.233 82 G CA 1.669 46.731 45.100 -0.062 0.000 0.993 82 G HN 1.610 nan 8.290 nan 0.000 0.553 83 P HA 0.277 nan 4.420 nan 0.000 0.255 83 P C 0.583 177.853 177.300 -0.051 0.000 1.248 83 P CA 0.186 63.279 63.100 -0.011 0.000 0.807 83 P CB 0.024 31.736 31.700 0.020 0.000 1.150 84 L N 0.420 121.581 121.223 -0.103 0.000 2.375 84 L HA 0.392 4.732 4.340 -0.000 0.000 0.271 84 L C 0.327 177.209 176.870 0.021 0.000 1.107 84 L CA -0.382 54.418 54.840 -0.068 0.000 0.806 84 L CB 0.567 42.508 42.059 -0.197 0.000 1.146 84 L HN -0.233 nan 8.230 nan 0.000 0.447 85 D N 1.983 122.438 120.400 0.091 0.000 2.391 85 D HA 0.564 5.204 4.640 -0.000 0.000 0.245 85 D C 0.338 176.685 176.300 0.080 0.000 1.069 85 D CA 0.354 54.389 54.000 0.058 0.000 0.831 85 D CB 2.037 42.859 40.800 0.036 0.000 1.204 85 D HN 0.766 nan 8.370 nan 0.000 0.503 86 G N 1.851 110.666 108.800 0.025 0.000 2.660 86 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.247 86 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.247 86 G C -0.545 174.362 174.900 0.012 0.000 1.328 86 G CA -0.839 44.243 45.100 -0.031 0.000 0.884 86 G HN 0.450 nan 8.290 nan 0.000 0.531 87 T N 0.577 115.075 114.554 -0.093 0.000 2.859 87 T HA 0.645 4.995 4.350 -0.000 0.000 0.281 87 T C -1.118 173.475 174.700 -0.177 0.000 1.005 87 T CA -0.007 62.056 62.100 -0.062 0.000 1.025 87 T CB 1.290 70.094 68.868 -0.106 0.000 0.977 87 T HN 0.509 nan 8.240 nan 0.000 0.458 88 Y N 1.343 121.532 120.300 -0.185 0.000 2.350 88 Y HA 0.509 5.059 4.550 0.000 0.000 0.338 88 Y C 0.476 176.248 175.900 -0.213 0.000 0.961 88 Y CA -1.099 56.879 58.100 -0.203 0.000 1.100 88 Y CB 1.418 39.796 38.460 -0.137 0.000 1.179 88 Y HN 0.424 nan 8.280 nan 0.000 0.454 89 R N 2.911 123.195 120.500 -0.360 0.000 2.349 89 R HA 0.468 4.807 4.340 -0.000 0.000 0.299 89 R C -1.003 175.200 176.300 -0.162 0.000 1.027 89 R CA -0.949 54.935 56.100 -0.359 0.000 0.958 89 R CB 0.703 30.553 30.300 -0.750 0.000 1.047 89 R HN 0.710 nan 8.270 nan 0.000 0.468 90 L N 5.551 126.750 121.223 -0.039 0.000 2.410 90 L HA 0.149 4.489 4.340 -0.000 0.000 0.273 90 L C 0.311 177.120 176.870 -0.100 0.000 1.152 90 L CA 0.802 55.493 54.840 -0.249 0.000 0.855 90 L CB 0.828 42.605 42.059 -0.470 0.000 1.129 90 L HN 0.879 nan 8.230 nan 0.000 0.463 91 I N 2.284 122.854 120.570 -0.000 0.000 3.971 91 I HA 0.203 4.373 4.170 -0.000 0.000 0.303 91 I C -0.309 175.924 176.117 0.193 0.000 1.233 91 I CA 0.100 61.510 61.300 0.183 0.000 1.346 91 I CB 0.294 38.468 38.000 0.290 0.000 1.273 91 I HN 0.913 nan 8.210 nan 0.000 0.448 92 Q N 0.408 120.285 119.800 0.129 0.000 2.829 92 Q HA 0.371 4.711 4.340 -0.000 0.000 0.296 92 Q C -1.403 174.734 176.000 0.228 0.000 0.893 92 Q CA -0.816 55.121 55.803 0.224 0.000 0.772 92 Q CB 1.353 30.149 28.738 0.098 0.000 1.489 92 Q HN 0.139 nan 8.270 nan 0.000 0.420 93 F N -1.217 118.853 119.950 0.200 0.000 2.626 93 F HA 0.928 5.455 4.527 0.001 0.000 0.311 93 F C -1.047 174.785 175.800 0.054 0.000 1.088 93 F CA -0.554 57.473 58.000 0.045 0.000 0.949 93 F CB 1.912 40.905 39.000 -0.012 0.000 1.322 93 F HN 0.919 nan 8.300 nan 0.000 0.461 94 H N -0.617 118.579 119.070 0.210 0.000 2.948 94 H HA 0.643 5.199 4.556 -0.000 0.000 0.315 94 H C -2.305 172.904 175.328 -0.198 0.000 1.360 94 H CA -1.097 54.941 56.048 -0.016 0.000 1.125 94 H CB 1.754 31.481 29.762 -0.058 0.000 1.844 94 H HN 0.658 nan 8.280 nan 0.000 0.529 95 F N -0.253 119.589 119.950 -0.179 0.000 2.631 95 F HA 0.512 5.038 4.527 -0.001 0.000 0.328 95 F C 0.121 175.912 175.800 -0.015 0.000 1.067 95 F CA -0.617 57.374 58.000 -0.016 0.000 0.969 95 F CB 1.883 40.968 39.000 0.141 0.000 1.332 95 F HN 0.430 nan 8.300 nan 0.000 0.490 96 H N -0.136 119.252 119.070 0.530 0.000 2.679 96 H HA 0.378 4.933 4.556 -0.001 0.000 0.360 96 H C -1.498 174.148 175.328 0.531 0.000 1.105 96 H CA -0.884 55.340 56.048 0.293 0.000 1.196 96 H CB 2.259 32.157 29.762 0.228 0.000 1.636 96 H HN 0.801 nan 8.280 nan 0.000 0.531 97 W N 1.406 122.956 121.300 0.416 0.000 3.018 97 W HA 0.687 5.346 4.660 -0.001 0.000 0.352 97 W C -0.827 175.904 176.519 0.353 0.000 1.230 97 W CA -1.264 56.290 57.345 0.347 0.000 1.162 97 W CB 0.469 30.166 29.460 0.394 0.000 1.483 97 W HN 0.703 nan 8.180 nan 0.000 0.584 98 G N -0.327 108.765 108.800 0.486 0.000 2.820 98 G HA2 0.435 4.394 3.960 -0.000 0.000 0.291 98 G HA3 0.435 4.394 3.960 -0.000 0.000 0.291 98 G C 0.128 175.261 174.900 0.390 0.000 1.323 98 G CA -0.430 44.913 45.100 0.405 0.000 1.055 98 G HN 0.938 nan 8.290 nan 0.000 0.520 99 S N -1.458 114.426 115.700 0.306 0.000 2.558 99 S HA 0.245 4.714 4.470 -0.000 0.000 0.217 99 S C 0.429 175.135 174.600 0.177 0.000 0.975 99 S CA 0.523 58.864 58.200 0.235 0.000 0.912 99 S CB -0.693 62.625 63.200 0.198 0.000 0.776 99 S HN 0.910 nan 8.310 nan 0.000 0.526 100 L N -2.838 118.483 121.223 0.163 0.000 2.568 100 L HA 0.668 5.007 4.340 -0.000 0.000 0.257 100 L C -0.276 176.645 176.870 0.085 0.000 1.024 100 L CA -0.766 54.137 54.840 0.104 0.000 0.854 100 L CB 0.247 42.355 42.059 0.081 0.000 1.460 100 L HN -0.284 nan 8.230 nan 0.000 0.409 101 D N 1.065 121.494 120.400 0.049 0.000 2.263 101 D HA -0.053 4.587 4.640 -0.000 0.000 0.208 101 D C 1.804 178.108 176.300 0.007 0.000 0.971 101 D CA 1.752 55.770 54.000 0.029 0.000 0.867 101 D CB 0.054 40.859 40.800 0.009 0.000 0.929 101 D HN 0.962 nan 8.370 nan 0.000 0.492 102 G N 0.111 108.910 108.800 -0.002 0.000 2.679 102 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.212 102 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.212 102 G C 0.627 175.480 174.900 -0.078 0.000 1.137 102 G CA 0.262 45.337 45.100 -0.041 0.000 0.787 102 G HN 0.401 nan 8.290 nan 0.000 0.534 103 Q N -3.631 116.131 119.800 -0.064 0.000 2.590 103 Q HA 0.606 4.946 4.340 -0.000 0.000 0.295 103 Q C 0.091 175.975 176.000 -0.194 0.000 0.973 103 Q CA -0.516 55.169 55.803 -0.197 0.000 0.768 103 Q CB 1.532 30.166 28.738 -0.174 0.000 1.479 103 Q HN 0.347 nan 8.270 nan 0.000 0.419 104 G N 0.421 108.896 108.800 -0.541 0.000 3.382 104 G HA2 -0.150 3.809 3.960 -0.000 0.000 0.214 104 G HA3 -0.150 3.809 3.960 -0.000 0.000 0.214 104 G C 0.060 174.816 174.900 -0.240 0.000 1.025 104 G CA 0.098 45.006 45.100 -0.320 0.000 0.869 104 G HN 1.086 nan 8.290 nan 0.000 0.458 105 S N 0.294 115.903 115.700 -0.151 0.000 2.603 105 S HA 0.627 5.097 4.470 -0.000 0.000 0.268 105 S C 0.822 175.416 174.600 -0.009 0.000 1.317 105 S CA 0.730 58.995 58.200 0.107 0.000 1.012 105 S CB 2.600 66.021 63.200 0.368 0.000 0.926 105 S HN 0.321 nan 8.310 nan 0.000 0.539 106 E N 0.417 120.711 120.200 0.157 0.000 2.065 106 E HA 0.101 4.451 4.350 -0.000 0.000 0.191 106 E C -0.100 176.504 176.600 0.007 0.000 0.960 106 E CA 0.333 56.781 56.400 0.080 0.000 0.824 106 E CB -0.024 29.680 29.700 0.007 0.000 0.793 106 E HN 0.829 nan 8.360 nan 0.000 0.459 107 H N -0.329 118.855 119.070 0.190 0.000 2.607 107 H HA 0.226 4.782 4.556 -0.001 0.000 0.367 107 H C -0.217 175.270 175.328 0.265 0.000 1.181 107 H CA 0.650 56.815 56.048 0.194 0.000 1.402 107 H CB 1.219 31.128 29.762 0.244 0.000 1.474 107 H HN 0.071 nan 8.280 nan 0.000 0.596 108 T N -1.369 113.315 114.554 0.216 0.000 2.906 108 T HA 0.614 4.964 4.350 -0.000 0.000 0.295 108 T C -1.038 173.648 174.700 -0.023 0.000 1.075 108 T CA -1.008 61.114 62.100 0.036 0.000 1.005 108 T CB 1.169 70.006 68.868 -0.051 0.000 1.136 108 T HN 0.280 nan 8.240 nan 0.000 0.498 109 V N 2.260 122.109 119.914 -0.109 0.000 2.376 109 V HA 0.382 4.502 4.120 -0.000 0.000 0.287 109 V C -0.508 175.520 176.094 -0.110 0.000 1.015 109 V CA -0.634 61.584 62.300 -0.137 0.000 0.834 109 V CB 0.878 32.655 31.823 -0.076 0.000 1.001 109 V HN 1.126 nan 8.190 nan 0.000 0.428 110 D N 4.075 124.417 120.400 -0.098 0.000 2.708 110 D HA -0.208 4.432 4.640 -0.000 0.000 0.236 110 D C 0.990 177.255 176.300 -0.059 0.000 1.146 110 D CA 1.252 55.224 54.000 -0.047 0.000 0.662 110 D CB -0.664 40.126 40.800 -0.017 0.000 1.059 110 D HN 0.979 nan 8.370 nan 0.000 0.428 111 K N -2.606 117.748 120.400 -0.077 0.000 3.547 111 K HA -0.281 4.038 4.320 -0.000 0.000 0.309 111 K C 0.591 177.120 176.600 -0.119 0.000 1.324 111 K CA 1.537 57.776 56.287 -0.081 0.000 0.988 111 K CB -0.739 31.727 32.500 -0.058 0.000 1.261 111 K HN 0.412 nan 8.250 nan 0.000 0.444 112 K N 2.498 122.801 120.400 -0.160 0.000 2.276 112 K HA 0.147 4.467 4.320 -0.000 0.000 0.283 112 K C -0.646 175.757 176.600 -0.330 0.000 1.044 112 K CA -0.130 56.004 56.287 -0.256 0.000 0.944 112 K CB 0.619 32.928 32.500 -0.319 0.000 1.012 112 K HN -0.008 nan 8.250 nan 0.000 0.472 113 K N 3.174 123.373 120.400 -0.334 0.000 2.130 113 K HA 0.221 4.541 4.320 -0.000 0.000 0.268 113 K C -0.902 175.459 176.600 -0.399 0.000 0.983 113 K CA -0.652 55.452 56.287 -0.305 0.000 0.893 113 K CB 0.966 33.295 32.500 -0.285 0.000 1.066 113 K HN 0.389 nan 8.250 nan 0.000 0.450 114 Y N -0.315 119.878 120.300 -0.178 0.000 2.545 114 Y HA 0.238 4.787 4.550 -0.002 0.000 0.324 114 Y C 1.322 177.207 175.900 -0.024 0.000 1.220 114 Y CA -0.329 57.718 58.100 -0.089 0.000 1.290 114 Y CB 1.263 39.704 38.460 -0.033 0.000 1.355 114 Y HN 0.743 nan 8.280 nan 0.000 0.516 115 A N 0.816 123.758 122.820 0.203 0.000 2.015 115 A HA 0.348 4.668 4.320 -0.000 0.000 0.219 115 A C 0.756 178.470 177.584 0.218 0.000 1.163 115 A CA 1.704 53.826 52.037 0.142 0.000 0.646 115 A CB -0.541 18.519 19.000 0.100 0.000 0.806 115 A HN 0.773 nan 8.150 nan 0.000 0.448 116 A N -1.823 121.180 122.820 0.306 0.000 2.540 116 A HA 0.651 4.970 4.320 -0.000 0.000 0.291 116 A C -1.056 176.791 177.584 0.439 0.000 1.083 116 A CA -0.152 52.138 52.037 0.421 0.000 0.650 116 A CB 0.638 19.931 19.000 0.489 0.000 1.292 116 A HN 0.240 nan 8.150 nan 0.000 0.435 117 E N -0.092 120.379 120.200 0.453 0.000 2.290 117 E HA 0.533 4.882 4.350 -0.000 0.000 0.274 117 E C -2.007 174.660 176.600 0.112 0.000 0.889 117 E CA -0.651 55.917 56.400 0.280 0.000 0.760 117 E CB 1.805 31.647 29.700 0.235 0.000 1.206 117 E HN 0.808 nan 8.360 nan 0.000 0.419 118 L N 4.518 125.711 121.223 -0.050 0.000 2.295 118 L HA 0.447 4.787 4.340 -0.000 0.000 0.285 118 L C -1.541 175.211 176.870 -0.198 0.000 1.035 118 L CA -0.132 54.446 54.840 -0.437 0.000 0.806 118 L CB 1.066 42.829 42.059 -0.494 0.000 1.214 118 L HN 0.648 nan 8.230 nan 0.000 0.426 119 H N 5.614 124.482 119.070 -0.337 0.000 2.646 119 H HA 0.472 5.027 4.556 -0.000 0.000 0.328 119 H C -1.032 174.168 175.328 -0.213 0.000 0.998 119 H CA -0.840 55.084 56.048 -0.206 0.000 1.225 119 H CB 1.490 31.134 29.762 -0.196 0.000 1.457 119 H HN 0.508 nan 8.280 nan 0.000 0.505 120 L N 4.657 125.904 121.223 0.039 0.000 2.262 120 L HA 0.292 4.631 4.340 -0.000 0.000 0.288 120 L C -0.447 176.399 176.870 -0.040 0.000 1.035 120 L CA -0.816 54.031 54.840 0.011 0.000 0.820 120 L CB 1.226 43.332 42.059 0.079 0.000 1.204 120 L HN 0.356 nan 8.230 nan 0.000 0.424 121 V N 2.865 122.727 119.914 -0.086 0.000 2.407 121 V HA 0.347 4.466 4.120 -0.000 0.000 0.278 121 V C -0.507 175.504 176.094 -0.139 0.000 1.037 121 V CA -0.585 61.718 62.300 0.005 0.000 0.900 121 V CB 0.958 32.889 31.823 0.180 0.000 0.983 121 V HN 0.630 nan 8.190 nan 0.000 0.459 122 H N 3.281 122.454 119.070 0.172 0.000 2.768 122 H HA 0.647 5.202 4.556 -0.001 0.000 0.371 122 H C -0.792 174.779 175.328 0.405 0.000 1.151 122 H CA -0.695 55.478 56.048 0.208 0.000 1.165 122 H CB 1.609 31.430 29.762 0.099 0.000 1.722 122 H HN 0.785 nan 8.280 nan 0.000 0.543 123 W N 1.077 122.623 121.300 0.409 0.000 2.761 123 W HA 0.435 5.094 4.660 -0.001 0.000 0.340 123 W C -0.736 175.810 176.519 0.044 0.000 1.072 123 W CA -0.914 56.599 57.345 0.281 0.000 1.215 123 W CB 0.997 30.609 29.460 0.253 0.000 1.420 123 W HN 0.453 nan 8.180 nan 0.000 0.519 124 N N 3.179 121.867 118.700 -0.020 0.000 2.427 124 N HA -0.003 4.737 4.740 -0.000 0.000 0.269 124 N C 0.662 176.072 175.510 -0.167 0.000 1.235 124 N CA 0.560 53.223 53.050 -0.645 0.000 0.934 124 N CB 0.817 38.974 38.487 -0.551 0.000 1.121 124 N HN 0.534 nan 8.380 nan 0.000 0.480 128 Y N 1.570 121.916 120.300 0.076 0.000 2.458 128 Y HA 0.354 4.903 4.550 -0.001 0.000 0.256 128 Y C 1.809 177.754 175.900 0.076 0.000 1.159 128 Y CA 0.541 58.677 58.100 0.059 0.000 1.261 128 Y CB 1.174 39.649 38.460 0.025 0.000 1.119 128 Y HN 0.454 nan 8.280 nan 0.000 0.524 129 G N 0.321 109.290 108.800 0.282 0.000 2.550 129 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.233 129 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.233 129 G C 0.063 175.024 174.900 0.103 0.000 1.170 129 G CA 0.552 45.782 45.100 0.218 0.000 0.693 129 G HN 0.418 nan 8.290 nan 0.000 0.512 130 D N -1.429 118.835 120.400 -0.227 0.000 2.622 130 D HA 0.387 5.027 4.640 -0.000 0.000 0.255 130 D C 0.625 176.355 176.300 -0.951 0.000 1.246 130 D CA -0.360 53.147 54.000 -0.822 0.000 0.795 130 D CB 0.536 41.124 40.800 -0.354 0.000 1.369 130 D HN 0.202 nan 8.370 nan 0.000 0.425 131 F N 1.308 120.438 119.950 -1.368 0.000 2.126 131 F HA 0.025 4.551 4.527 -0.001 0.000 0.299 131 F C 2.310 177.890 175.800 -0.367 0.000 1.096 131 F CA 2.470 59.962 58.000 -0.847 0.000 1.255 131 F CB -0.318 38.276 39.000 -0.676 0.000 0.997 131 F HN 0.574 nan 8.300 nan 0.000 0.479 132 G N -0.002 108.713 108.800 -0.142 0.000 2.442 132 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.219 132 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.219 132 G C 1.682 176.467 174.900 -0.192 0.000 1.141 132 G CA 0.998 46.034 45.100 -0.107 0.000 0.763 132 G HN 0.376 nan 8.290 nan 0.000 0.554 133 K N 0.285 120.564 120.400 -0.202 0.000 2.262 133 K HA 0.308 4.627 4.320 -0.000 0.000 0.200 133 K C 2.843 179.269 176.600 -0.290 0.000 1.049 133 K CA 0.553 56.730 56.287 -0.184 0.000 0.979 133 K CB 0.050 32.497 32.500 -0.089 0.000 0.773 133 K HN 0.240 nan 8.250 nan 0.000 0.474 134 A N 1.607 124.259 122.820 -0.280 0.000 1.930 134 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 134 A C 2.306 179.665 177.584 -0.375 0.000 1.175 134 A CA 1.537 53.412 52.037 -0.270 0.000 0.627 134 A CB -0.755 18.242 19.000 -0.006 0.000 0.815 134 A HN 0.179 nan 8.150 nan 0.000 0.443 135 V N -2.376 117.262 119.914 -0.460 0.000 3.078 135 V HA -0.197 3.922 4.120 -0.000 0.000 0.265 135 V C 1.566 177.508 176.094 -0.253 0.000 1.122 135 V CA 1.947 64.020 62.300 -0.378 0.000 1.141 135 V CB -1.159 30.416 31.823 -0.414 0.000 0.735 135 V HN 0.642 nan 8.190 nan 0.000 0.498 136 Q N -0.011 119.625 119.800 -0.273 0.000 2.360 136 Q HA 0.211 4.551 4.340 -0.000 0.000 0.202 136 Q C 0.127 175.981 176.000 -0.243 0.000 0.915 136 Q CA 0.130 55.803 55.803 -0.215 0.000 0.943 136 Q CB 0.252 28.874 28.738 -0.193 0.000 1.064 136 Q HN 0.643 nan 8.270 nan 0.000 0.511 137 Q N 0.396 120.002 119.800 -0.324 0.000 2.342 137 Q HA 0.201 4.540 4.340 -0.000 0.000 0.267 137 Q C -1.892 174.031 176.000 -0.128 0.000 1.038 137 Q CA -2.159 53.462 55.803 -0.304 0.000 0.832 137 Q CB 1.501 29.817 28.738 -0.703 0.000 1.323 137 Q HN -0.081 nan 8.270 nan 0.000 0.448 138 P HA -0.158 nan 4.420 nan 0.000 0.219 138 P C 0.209 177.539 177.300 0.050 0.000 1.146 138 P CA 1.428 64.534 63.100 0.009 0.000 0.808 138 P CB 0.370 32.085 31.700 0.026 0.000 0.779 139 D N -1.344 119.121 120.400 0.108 0.000 2.643 139 D HA 0.136 4.776 4.640 -0.000 0.000 0.244 139 D C 1.594 178.074 176.300 0.299 0.000 1.257 139 D CA -0.443 53.671 54.000 0.190 0.000 0.831 139 D CB -0.906 40.018 40.800 0.206 0.000 1.043 139 D HN 0.031 nan 8.370 nan 0.000 0.488 140 G N 0.280 109.189 108.800 0.182 0.000 2.403 140 G HA2 0.109 4.068 3.960 -0.000 0.000 0.216 140 G HA3 0.109 4.068 3.960 -0.000 0.000 0.216 140 G C 0.689 175.752 174.900 0.271 0.000 1.154 140 G CA 0.336 45.552 45.100 0.193 0.000 0.784 140 G HN 0.297 nan 8.290 nan 0.000 0.538 141 L N -0.528 120.821 121.223 0.211 0.000 2.323 141 L HA 0.769 5.109 4.340 -0.000 0.000 0.265 141 L C -0.614 176.295 176.870 0.065 0.000 1.012 141 L CA -1.202 53.775 54.840 0.228 0.000 0.820 141 L CB 2.456 44.551 42.059 0.060 0.000 1.334 141 L HN 0.025 nan 8.230 nan 0.000 0.427 142 A N 1.514 124.308 122.820 -0.042 0.000 2.375 142 A HA 0.742 5.062 4.320 -0.000 0.000 0.295 142 A C -1.171 176.258 177.584 -0.259 0.000 1.066 142 A CA -0.432 51.374 52.037 -0.385 0.000 0.722 142 A CB 1.563 20.068 19.000 -0.824 0.000 1.206 142 A HN 0.335 nan 8.150 nan 0.000 0.435 143 V N 3.271 122.866 119.914 -0.532 0.000 2.448 143 V HA 0.419 4.538 4.120 -0.000 0.000 0.295 143 V C -0.573 175.282 176.094 -0.399 0.000 1.025 143 V CA -0.566 61.422 62.300 -0.519 0.000 0.859 143 V CB 1.473 32.620 31.823 -1.127 0.000 0.988 143 V HN 0.819 nan 8.190 nan 0.000 0.431 144 L N 5.072 126.234 121.223 -0.102 0.000 2.260 144 L HA 0.801 5.141 4.340 -0.000 0.000 0.289 144 L C 0.533 177.444 176.870 0.069 0.000 1.057 144 L CA 0.344 55.164 54.840 -0.034 0.000 0.811 144 L CB 0.831 42.905 42.059 0.026 0.000 1.184 144 L HN 0.708 nan 8.230 nan 0.000 0.429 145 G N 6.374 115.251 108.800 0.128 0.000 2.372 145 G HA2 0.640 4.599 3.960 -0.000 0.000 0.323 145 G HA3 0.640 4.599 3.960 -0.000 0.000 0.323 145 G C -0.940 173.919 174.900 -0.068 0.000 1.152 145 G CA -0.433 44.786 45.100 0.199 0.000 0.906 145 G HN 0.598 nan 8.290 nan 0.000 0.460 146 I N 1.615 122.125 120.570 -0.099 0.000 2.466 146 I HA 0.326 4.495 4.170 -0.000 0.000 0.289 146 I C -0.799 175.220 176.117 -0.163 0.000 1.026 146 I CA -0.679 60.524 61.300 -0.162 0.000 1.078 146 I CB 2.099 40.069 38.000 -0.049 0.000 1.249 146 I HN 0.249 nan 8.210 nan 0.000 0.429 147 F N 5.819 125.742 119.950 -0.046 0.000 2.389 147 F HA 0.395 4.923 4.527 0.001 0.000 0.337 147 F C -0.038 175.709 175.800 -0.088 0.000 1.112 147 F CA -0.417 57.479 58.000 -0.174 0.000 1.192 147 F CB 0.624 39.171 39.000 -0.755 0.000 1.185 147 F HN 0.147 nan 8.300 nan 0.000 0.552 148 L N 2.966 124.341 121.223 0.254 0.000 2.333 148 L HA 0.443 4.783 4.340 -0.000 0.000 0.280 148 L C -0.269 176.749 176.870 0.246 0.000 1.004 148 L CA -0.483 54.488 54.840 0.219 0.000 0.820 148 L CB 1.589 43.792 42.059 0.241 0.000 1.247 148 L HN 0.528 nan 8.230 nan 0.000 0.416 149 K N 1.961 122.483 120.400 0.202 0.000 2.267 149 K HA 0.725 5.045 4.320 -0.000 0.000 0.246 149 K C -1.261 175.404 176.600 0.108 0.000 0.954 149 K CA -0.745 55.674 56.287 0.221 0.000 0.824 149 K CB 1.931 34.580 32.500 0.249 0.000 1.167 149 K HN 0.300 nan 8.250 nan 0.000 0.431 150 V N 3.109 123.066 119.914 0.072 0.000 2.461 150 V HA 0.503 4.623 4.120 -0.000 0.000 0.275 150 V C 0.742 176.851 176.094 0.024 0.000 1.047 150 V CA 0.506 62.821 62.300 0.025 0.000 0.955 150 V CB 0.522 32.347 31.823 0.004 0.000 0.988 150 V HN 1.088 nan 8.190 nan 0.000 0.471 151 G N 3.558 112.367 108.800 0.015 0.000 2.947 151 G HA2 0.233 4.192 3.960 -0.000 0.000 0.115 151 G HA3 0.233 4.192 3.960 -0.000 0.000 0.115 151 G C -0.252 174.654 174.900 0.009 0.000 1.214 151 G CA -0.140 44.969 45.100 0.015 0.000 1.324 151 G HN 0.530 nan 8.290 nan 0.000 0.645 152 S N 0.521 116.230 115.700 0.014 0.000 2.593 152 S HA 0.602 5.072 4.470 -0.000 0.000 0.269 152 S C 0.689 175.297 174.600 0.013 0.000 1.334 152 S CA 0.245 58.452 58.200 0.012 0.000 1.015 152 S CB 1.151 64.360 63.200 0.015 0.000 0.912 152 S HN 1.138 nan 8.310 nan 0.000 0.541 153 A N 1.639 124.466 122.820 0.012 0.000 2.351 153 A HA 0.474 4.794 4.320 -0.000 0.000 0.257 153 A C 0.029 177.632 177.584 0.032 0.000 1.087 153 A CA -0.244 51.801 52.037 0.015 0.000 0.798 153 A CB 0.121 19.128 19.000 0.012 0.000 1.033 153 A HN 0.555 nan 8.150 nan 0.000 0.488 154 K N 2.531 122.958 120.400 0.046 0.000 2.292 154 K HA 0.450 4.770 4.320 -0.000 0.000 0.270 154 K C -2.284 174.366 176.600 0.084 0.000 1.062 154 K CA -2.190 54.138 56.287 0.070 0.000 0.916 154 K CB 1.043 33.601 32.500 0.096 0.000 1.166 154 K HN 0.281 nan 8.250 nan 0.000 0.458 155 P HA -0.146 nan 4.420 nan 0.000 0.215 155 P C 0.860 178.230 177.300 0.116 0.000 1.157 155 P CA 1.316 64.462 63.100 0.076 0.000 0.874 155 P CB 0.234 31.966 31.700 0.053 0.000 0.790 156 G N -1.030 107.845 108.800 0.125 0.000 2.625 156 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.214 156 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.214 156 G C 1.244 176.356 174.900 0.352 0.000 1.132 156 G CA 0.174 45.379 45.100 0.174 0.000 0.782 156 G HN 0.245 nan 8.290 nan 0.000 0.538 157 L N -0.652 120.748 121.223 0.295 0.000 2.513 157 L HA 0.348 4.688 4.340 -0.000 0.000 0.222 157 L C 2.429 179.453 176.870 0.257 0.000 1.096 157 L CA 0.810 55.851 54.840 0.335 0.000 0.857 157 L CB 0.134 42.345 42.059 0.252 0.000 1.026 157 L HN 0.134 nan 8.230 nan 0.000 0.469 158 Q N 0.590 120.510 119.800 0.198 0.000 2.152 158 Q HA -0.286 4.054 4.340 -0.000 0.000 0.206 158 Q C 2.226 178.322 176.000 0.159 0.000 0.985 158 Q CA 2.130 58.016 55.803 0.138 0.000 0.863 158 Q CB -0.239 28.561 28.738 0.103 0.000 0.904 158 Q HN 0.530 nan 8.270 nan 0.000 0.422 159 K N -1.024 119.528 120.400 0.255 0.000 2.097 159 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 159 K C 1.734 178.511 176.600 0.295 0.000 1.049 159 K CA 1.373 57.833 56.287 0.289 0.000 0.933 159 K CB 0.038 32.776 32.500 0.397 0.000 0.717 159 K HN 0.143 nan 8.250 nan 0.000 0.442 160 V N 0.500 120.548 119.914 0.224 0.000 2.323 160 V HA -0.204 3.916 4.120 -0.000 0.000 0.244 160 V C 2.308 178.293 176.094 -0.181 0.000 1.041 160 V CA 1.401 63.672 62.300 -0.048 0.000 1.025 160 V CB -0.141 31.683 31.823 0.001 0.000 0.656 160 V HN 0.136 nan 8.190 nan 0.000 0.451 161 V N 0.378 120.258 119.914 -0.057 0.000 2.332 161 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 161 V C 2.260 178.288 176.094 -0.110 0.000 1.055 161 V CA 2.231 64.477 62.300 -0.089 0.000 1.038 161 V CB -0.714 31.107 31.823 -0.004 0.000 0.651 161 V HN 0.563 nan 8.190 nan 0.000 0.450 162 D N -0.532 119.843 120.400 -0.042 0.000 2.219 162 D HA -0.109 4.531 4.640 -0.000 0.000 0.205 162 D C 1.941 178.205 176.300 -0.060 0.000 0.970 162 D CA 1.092 55.072 54.000 -0.033 0.000 0.851 162 D CB -0.047 40.762 40.800 0.015 0.000 0.943 162 D HN 0.374 nan 8.370 nan 0.000 0.488 163 V N 0.674 120.536 119.914 -0.087 0.000 3.406 163 V HA -0.019 4.100 4.120 -0.000 0.000 0.263 163 V C 2.071 178.031 176.094 -0.222 0.000 1.172 163 V CA 0.371 62.602 62.300 -0.115 0.000 1.140 163 V CB -0.215 31.560 31.823 -0.080 0.000 0.784 163 V HN 0.137 nan 8.190 nan 0.000 0.467 164 L N -0.050 120.990 121.223 -0.305 0.000 2.187 164 L HA -0.168 4.172 4.340 -0.000 0.000 0.213 164 L C 2.398 179.133 176.870 -0.225 0.000 1.100 164 L CA 2.022 56.641 54.840 -0.367 0.000 0.765 164 L CB -0.726 41.054 42.059 -0.466 0.000 0.904 164 L HN 0.425 nan 8.230 nan 0.000 0.437 165 D N 0.200 120.506 120.400 -0.157 0.000 2.263 165 D HA -0.165 4.475 4.640 -0.000 0.000 0.208 165 D C 1.984 178.229 176.300 -0.091 0.000 0.971 165 D CA 1.558 55.495 54.000 -0.105 0.000 0.867 165 D CB 0.318 41.073 40.800 -0.075 0.000 0.929 165 D HN 0.421 nan 8.370 nan 0.000 0.492 166 S N -0.074 115.565 115.700 -0.102 0.000 2.548 166 S HA 0.024 4.494 4.470 -0.000 0.000 0.215 166 S C 1.599 176.145 174.600 -0.090 0.000 0.976 166 S CA -0.315 57.837 58.200 -0.081 0.000 0.908 166 S CB -0.295 62.866 63.200 -0.066 0.000 0.781 166 S HN 0.454 nan 8.310 nan 0.000 0.519 167 I N -2.092 118.405 120.570 -0.122 0.000 3.326 167 I HA 0.493 4.663 4.170 -0.000 0.000 0.336 167 I C 1.106 177.164 176.117 -0.098 0.000 1.543 167 I CA -0.737 60.496 61.300 -0.112 0.000 1.013 167 I CB 0.393 38.304 38.000 -0.147 0.000 1.468 167 I HN -0.035 nan 8.210 nan 0.000 0.515 168 K N 1.948 122.299 120.400 -0.082 0.000 2.074 168 K HA -0.089 4.230 4.320 -0.000 0.000 0.209 168 K C 0.820 177.399 176.600 -0.035 0.000 1.048 168 K CA 1.999 58.249 56.287 -0.061 0.000 0.926 168 K CB 0.020 32.491 32.500 -0.049 0.000 0.713 168 K HN 0.693 nan 8.250 nan 0.000 0.444 169 T N -1.267 113.270 114.554 -0.029 0.000 2.945 169 T HA 0.231 4.580 4.350 -0.000 0.000 0.286 169 T C -0.490 174.201 174.700 -0.015 0.000 1.025 169 T CA -1.086 61.006 62.100 -0.013 0.000 1.039 169 T CB 1.838 70.700 68.868 -0.010 0.000 1.068 169 T HN 0.083 nan 8.240 nan 0.000 0.497 170 K N 0.236 120.633 120.400 -0.006 0.000 2.484 170 K HA 0.309 4.628 4.320 -0.000 0.000 0.280 170 K C 1.372 177.955 176.600 -0.030 0.000 1.013 170 K CA 1.250 57.525 56.287 -0.020 0.000 1.029 170 K CB -0.596 31.888 32.500 -0.027 0.000 0.902 170 K HN 1.091 nan 8.250 nan 0.000 0.481 171 G N 3.083 111.862 108.800 -0.036 0.000 2.232 171 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.226 171 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.226 171 G C -0.336 174.544 174.900 -0.034 0.000 0.996 171 G CA -0.291 44.789 45.100 -0.035 0.000 0.626 171 G HN 0.531 nan 8.290 nan 0.000 0.509 172 K N 1.417 121.795 120.400 -0.036 0.000 2.298 172 K HA 0.677 4.996 4.320 -0.000 0.000 0.280 172 K C -0.038 176.530 176.600 -0.052 0.000 1.032 172 K CA 0.173 56.434 56.287 -0.043 0.000 0.958 172 K CB 1.427 33.898 32.500 -0.048 0.000 0.978 172 K HN 0.257 nan 8.250 nan 0.000 0.472 173 S N 0.117 115.786 115.700 -0.052 0.000 2.632 173 S HA 0.830 5.300 4.470 -0.000 0.000 0.289 173 S C -1.275 173.291 174.600 -0.056 0.000 1.115 173 S CA -0.848 57.316 58.200 -0.060 0.000 0.889 173 S CB 2.144 65.316 63.200 -0.047 0.000 1.116 173 S HN 0.656 nan 8.310 nan 0.000 0.486 174 A N 1.237 124.021 122.820 -0.059 0.000 2.517 174 A HA 0.619 4.939 4.320 -0.000 0.000 0.297 174 A C -1.500 176.092 177.584 0.015 0.000 1.050 174 A CA -0.821 51.199 52.037 -0.028 0.000 0.694 174 A CB 0.792 19.767 19.000 -0.041 0.000 1.277 174 A HN 0.679 nan 8.150 nan 0.000 0.400 175 D N 0.505 120.926 120.400 0.035 0.000 2.472 175 D HA 0.250 4.890 4.640 -0.000 0.000 0.237 175 D C -1.075 175.322 176.300 0.162 0.000 1.141 175 D CA 1.444 55.478 54.000 0.058 0.000 0.875 175 D CB 0.567 41.384 40.800 0.028 0.000 1.192 175 D HN 0.351 nan 8.370 nan 0.000 0.450 176 F N 1.671 121.571 119.950 -0.084 0.000 2.872 176 F HA 0.070 4.596 4.527 -0.001 0.000 0.363 176 F C -0.085 175.674 175.800 -0.068 0.000 1.357 176 F CA -0.526 57.422 58.000 -0.087 0.000 1.174 176 F CB 0.469 39.377 39.000 -0.153 0.000 1.860 176 F HN 0.093 nan 8.300 nan 0.000 0.615 177 T N -1.564 112.898 114.554 -0.154 0.000 2.927 177 T HA 0.364 4.714 4.350 -0.000 0.000 0.281 177 T C 0.545 175.143 174.700 -0.171 0.000 0.998 177 T CA -0.211 61.811 62.100 -0.130 0.000 1.019 177 T CB 1.355 70.184 68.868 -0.065 0.000 1.061 177 T HN 0.531 nan 8.240 nan 0.000 0.518 178 N N -1.109 117.540 118.700 -0.085 0.000 2.741 178 N HA -0.187 4.553 4.740 -0.000 0.000 0.250 178 N C -1.046 174.429 175.510 -0.058 0.000 1.115 178 N CA 0.246 53.261 53.050 -0.060 0.000 0.724 178 N CB -1.438 37.010 38.487 -0.065 0.000 1.090 178 N HN 0.625 nan 8.380 nan 0.000 0.558 179 F N 1.878 121.715 119.950 -0.188 0.000 2.411 179 F HA 0.302 4.828 4.527 -0.001 0.000 0.350 179 F C 0.191 176.063 175.800 0.120 0.000 1.114 179 F CA -0.887 57.051 58.000 -0.102 0.000 1.135 179 F CB 0.786 39.704 39.000 -0.137 0.000 1.120 179 F HN -0.081 nan 8.300 nan 0.000 0.495 180 D N 8.625 128.603 120.400 -0.703 0.000 2.359 180 D HA 0.222 4.862 4.640 -0.000 0.000 0.230 180 D C -1.725 174.258 176.300 -0.527 0.000 1.118 180 D CA -1.984 51.779 54.000 -0.394 0.000 0.844 180 D CB 1.924 42.579 40.800 -0.240 0.000 1.059 180 D HN 0.338 nan 8.370 nan 0.000 0.493 181 P HA -0.072 nan 4.420 nan 0.000 0.228 181 P C 1.005 178.352 177.300 0.078 0.000 1.151 181 P CA 0.358 63.499 63.100 0.069 0.000 0.770 181 P CB 0.438 32.138 31.700 -0.000 0.000 0.786 182 R N -0.208 120.340 120.500 0.081 0.000 2.237 182 R HA 0.005 4.344 4.340 -0.000 0.000 0.219 182 R C 2.391 178.708 176.300 0.028 0.000 1.080 182 R CA 1.136 57.295 56.100 0.099 0.000 0.995 182 R CB -0.841 29.500 30.300 0.069 0.000 0.875 182 R HN 0.242 nan 8.270 nan 0.000 0.462 183 G N 0.034 108.817 108.800 -0.029 0.000 2.848 183 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.208 183 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.208 183 G C 1.099 176.043 174.900 0.074 0.000 1.152 183 G CA 0.037 45.136 45.100 -0.001 0.000 0.789 183 G HN 0.173 nan 8.290 nan 0.000 0.531 184 L N 0.000 121.276 121.223 0.087 0.000 2.693 184 L HA 0.397 4.737 4.340 -0.000 0.000 0.235 184 L C 0.428 177.337 176.870 0.065 0.000 1.127 184 L CA -0.168 54.735 54.840 0.106 0.000 0.914 184 L CB 0.172 42.280 42.059 0.080 0.000 1.193 184 L HN 0.052 nan 8.230 nan 0.000 0.502 185 L N 1.655 122.909 121.223 0.051 0.000 2.375 185 L HA 0.371 4.711 4.340 -0.000 0.000 0.271 185 L C -1.878 175.002 176.870 0.016 0.000 1.107 185 L CA -1.740 53.116 54.840 0.026 0.000 0.806 185 L CB 0.682 42.748 42.059 0.012 0.000 1.146 185 L HN -0.148 nan 8.230 nan 0.000 0.447 186 P HA 0.087 nan 4.420 nan 0.000 0.279 186 P C 0.150 177.438 177.300 -0.020 0.000 1.276 186 P CA -0.502 62.596 63.100 -0.003 0.000 0.801 186 P CB 1.116 32.811 31.700 -0.009 0.000 1.127 187 E N 0.076 120.262 120.200 -0.023 0.000 2.031 187 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 187 E C 0.608 177.179 176.600 -0.047 0.000 0.994 187 E CA 0.866 57.247 56.400 -0.032 0.000 0.800 187 E CB -0.104 29.578 29.700 -0.031 0.000 0.752 187 E HN 0.397 nan 8.360 nan 0.000 0.447 188 S N -0.760 114.902 115.700 -0.063 0.000 2.578 188 S HA 0.284 4.754 4.470 -0.000 0.000 0.283 188 S C 0.353 174.906 174.600 -0.078 0.000 1.195 188 S CA -0.709 57.441 58.200 -0.084 0.000 1.050 188 S CB 1.056 64.179 63.200 -0.128 0.000 1.012 188 S HN 0.309 nan 8.310 nan 0.000 0.511 189 L N 2.571 123.758 121.223 -0.060 0.000 2.910 189 L HA 0.327 4.667 4.340 -0.000 0.000 0.252 189 L C -0.233 176.667 176.870 0.050 0.000 1.195 189 L CA -0.318 54.513 54.840 -0.015 0.000 1.003 189 L CB 0.008 42.061 42.059 -0.011 0.000 1.328 189 L HN 0.540 nan 8.230 nan 0.000 0.540 190 D N 1.204 121.549 120.400 -0.092 0.000 2.423 190 D HA 0.217 4.857 4.640 -0.000 0.000 0.238 190 D C -0.416 175.801 176.300 -0.139 0.000 1.142 190 D CA 0.772 54.658 54.000 -0.190 0.000 0.884 190 D CB 0.724 41.215 40.800 -0.516 0.000 1.199 190 D HN 0.123 nan 8.370 nan 0.000 0.438 191 Y N -1.674 118.584 120.300 -0.069 0.000 2.705 191 Y HA 0.622 5.172 4.550 -0.001 0.000 0.332 191 Y C -1.501 174.417 175.900 0.031 0.000 1.221 191 Y CA -1.449 56.613 58.100 -0.064 0.000 1.059 191 Y CB 1.053 39.515 38.460 0.003 0.000 1.298 191 Y HN 0.235 nan 8.280 nan 0.000 0.459 192 W N 0.680 122.259 121.300 0.465 0.000 2.689 192 W HA 0.648 5.306 4.660 -0.003 0.000 0.340 192 W C -0.796 175.988 176.519 0.442 0.000 1.060 192 W CA -0.734 56.822 57.345 0.351 0.000 1.218 192 W CB 2.340 31.974 29.460 0.290 0.000 1.410 192 W HN 0.722 nan 8.180 nan 0.000 0.528 193 T N 2.398 117.321 114.554 0.615 0.000 2.916 193 T HA 0.663 5.013 4.350 -0.000 0.000 0.305 193 T C -1.774 173.198 174.700 0.453 0.000 1.119 193 T CA -0.220 62.158 62.100 0.463 0.000 1.008 193 T CB 1.388 70.467 68.868 0.352 0.000 1.129 193 T HN 0.326 nan 8.240 nan 0.000 0.480 194 Y N 1.776 122.217 120.300 0.234 0.000 2.641 194 Y HA 0.746 5.295 4.550 -0.001 0.000 0.333 194 Y C -3.290 172.743 175.900 0.221 0.000 1.174 194 Y CA -2.432 55.783 58.100 0.191 0.000 1.057 194 Y CB 0.665 39.222 38.460 0.163 0.000 1.322 194 Y HN 0.409 nan 8.280 nan 0.000 0.457 195 P HA 0.496 nan 4.420 nan 0.000 0.287 195 P C -0.459 176.906 177.300 0.108 0.000 1.281 195 P CA 0.434 63.564 63.100 0.049 0.000 0.781 195 P CB 1.900 33.664 31.700 0.107 0.000 0.903 196 G N 1.858 110.721 108.800 0.105 0.000 3.107 196 G HA2 0.666 4.625 3.960 -0.000 0.000 0.233 196 G HA3 0.666 4.625 3.960 -0.000 0.000 0.233 196 G C -0.910 174.156 174.900 0.277 0.000 1.168 196 G CA -0.386 44.881 45.100 0.277 0.000 0.801 196 G HN 0.650 nan 8.290 nan 0.000 0.605 197 S N -1.541 114.388 115.700 0.381 0.000 2.720 197 S HA 0.713 5.182 4.470 -0.000 0.000 0.287 197 S C -0.556 174.266 174.600 0.370 0.000 1.168 197 S CA -0.798 57.563 58.200 0.269 0.000 0.832 197 S CB 0.921 64.218 63.200 0.161 0.000 1.166 197 S HN 0.621 nan 8.310 nan 0.000 0.493 198 L N 1.495 122.836 121.223 0.197 0.000 2.439 198 L HA 0.292 4.632 4.340 -0.000 0.000 0.269 198 L C 1.693 178.677 176.870 0.190 0.000 1.179 198 L CA -0.015 54.944 54.840 0.198 0.000 0.828 198 L CB 0.604 42.692 42.059 0.049 0.000 1.106 198 L HN 1.093 nan 8.230 nan 0.000 0.467 199 T N -3.467 111.244 114.554 0.262 0.000 3.107 199 T HA 0.066 4.415 4.350 -0.000 0.000 0.249 199 T C 0.564 175.351 174.700 0.146 0.000 1.096 199 T CA 0.118 62.351 62.100 0.221 0.000 1.012 199 T CB -0.277 68.743 68.868 0.252 0.000 0.977 199 T HN 0.748 nan 8.240 nan 0.000 0.527 200 T N -1.120 113.368 114.554 -0.110 0.000 2.916 200 T HA 0.654 5.004 4.350 -0.000 0.000 0.292 200 T C -3.375 170.707 174.700 -1.031 0.000 1.055 200 T CA -2.459 59.245 62.100 -0.659 0.000 1.009 200 T CB 1.791 70.378 68.868 -0.468 0.000 1.118 200 T HN -0.231 nan 8.240 nan 0.000 0.497 201 P HA 0.150 nan 4.420 nan 0.000 0.267 201 P C -1.589 175.044 177.300 -1.111 0.000 1.200 201 P CA -1.138 60.826 63.100 -1.894 0.000 0.772 201 P CB 0.103 30.029 31.700 -2.957 0.000 0.855 202 P HA 0.009 nan 4.420 nan 0.000 0.242 202 P C 0.230 177.219 177.300 -0.517 0.000 1.197 202 P CA 0.467 63.102 63.100 -0.774 0.000 0.765 202 P CB -0.112 31.438 31.700 -0.250 0.000 0.936 203 L N -2.911 118.039 121.223 -0.455 0.000 4.001 203 L HA -0.203 4.137 4.340 -0.000 0.000 0.413 203 L C 0.384 177.207 176.870 -0.079 0.000 1.185 203 L CA 0.013 54.721 54.840 -0.220 0.000 0.963 203 L CB -2.312 39.633 42.059 -0.189 0.000 1.976 203 L HN 0.078 nan 8.230 nan 0.000 0.939 204 L N 0.763 121.940 121.223 -0.078 0.000 2.485 204 L HA 0.016 4.356 4.340 -0.000 0.000 0.275 204 L C 1.233 178.107 176.870 0.005 0.000 1.207 204 L CA 0.432 55.252 54.840 -0.033 0.000 0.855 204 L CB 0.181 42.205 42.059 -0.057 0.000 1.114 204 L HN 0.156 nan 8.230 nan 0.000 0.485 205 E N 2.558 122.769 120.200 0.018 0.000 2.028 205 E HA 0.088 4.437 4.350 -0.000 0.000 0.275 205 E C 0.152 176.765 176.600 0.022 0.000 1.171 205 E CA -0.239 56.188 56.400 0.045 0.000 1.186 205 E CB 0.103 29.836 29.700 0.055 0.000 1.256 205 E HN 0.723 nan 8.360 nan 0.000 0.474 206 C N -1.170 118.133 119.300 0.006 0.000 3.240 206 C HA 0.412 4.872 4.460 -0.000 0.000 0.271 206 C C 0.377 175.352 174.990 -0.024 0.000 1.534 206 C CA -0.647 58.358 59.018 -0.022 0.000 1.796 206 C CB -0.994 26.702 27.740 -0.075 0.000 2.892 206 C HN 0.152 nan 8.230 nan 0.000 0.566 207 V N 1.782 121.679 119.914 -0.028 0.000 2.459 207 V HA 0.492 4.611 4.120 -0.000 0.000 0.295 207 V C 0.096 176.079 176.094 -0.185 0.000 1.029 207 V CA 0.318 62.525 62.300 -0.156 0.000 0.874 207 V CB 1.790 33.437 31.823 -0.294 0.000 0.985 207 V HN 0.432 nan 8.190 nan 0.000 0.438 208 T N 4.440 118.834 114.554 -0.267 0.000 2.753 208 T HA 0.321 4.671 4.350 -0.000 0.000 0.297 208 T C -0.592 173.869 174.700 -0.398 0.000 0.981 208 T CA -0.073 61.881 62.100 -0.242 0.000 0.956 208 T CB 0.109 68.848 68.868 -0.214 0.000 0.936 208 T HN 0.556 nan 8.240 nan 0.000 0.463 209 W N 3.757 124.834 121.300 -0.372 0.000 2.272 209 W HA 0.558 5.217 4.660 -0.001 0.000 0.318 209 W C 0.030 176.420 176.519 -0.215 0.000 1.255 209 W CA -0.705 56.427 57.345 -0.354 0.000 1.200 209 W CB 0.520 29.618 29.460 -0.603 0.000 1.170 209 W HN 0.444 nan 8.180 nan 0.000 0.549 210 I N 4.619 125.211 120.570 0.036 0.000 2.448 210 I HA 0.204 4.373 4.170 -0.000 0.000 0.281 210 I C -0.859 175.328 176.117 0.117 0.000 1.027 210 I CA -0.870 60.431 61.300 0.003 0.000 1.111 210 I CB 0.912 38.747 38.000 -0.274 0.000 1.236 210 I HN -0.090 nan 8.210 nan 0.000 0.452 211 V N 6.935 127.001 119.914 0.253 0.000 2.370 211 V HA 0.384 4.504 4.120 -0.000 0.000 0.283 211 V C 0.338 176.592 176.094 0.268 0.000 1.023 211 V CA -0.609 61.804 62.300 0.189 0.000 0.857 211 V CB 1.691 33.609 31.823 0.159 0.000 0.985 211 V HN 0.492 nan 8.190 nan 0.000 0.443 212 L N 4.338 125.614 121.223 0.089 0.000 2.416 212 L HA 0.298 4.637 4.340 -0.000 0.000 0.272 212 L C 1.659 178.571 176.870 0.069 0.000 1.161 212 L CA -0.066 54.804 54.840 0.051 0.000 0.845 212 L CB 0.564 42.616 42.059 -0.011 0.000 1.119 212 L HN 0.708 nan 8.230 nan 0.000 0.464 213 K N 2.218 122.498 120.400 -0.200 0.000 2.097 213 K HA -0.075 4.244 4.320 -0.000 0.000 0.205 213 K C 0.663 177.236 176.600 -0.045 0.000 1.050 213 K CA 0.932 57.019 56.287 -0.334 0.000 0.938 213 K CB 0.266 32.181 32.500 -0.976 0.000 0.718 213 K HN 0.612 nan 8.250 nan 0.000 0.442 214 E N 2.314 122.458 120.200 -0.093 0.000 2.194 214 E HA 0.159 4.509 4.350 -0.000 0.000 0.284 214 E C -2.389 174.227 176.600 0.027 0.000 1.035 214 E CA -2.523 53.856 56.400 -0.034 0.000 0.836 214 E CB 1.098 30.753 29.700 -0.076 0.000 1.070 214 E HN 0.150 nan 8.360 nan 0.000 0.401 215 P HA 0.201 nan 4.420 nan 0.000 0.278 215 P C -0.261 177.070 177.300 0.051 0.000 1.258 215 P CA -0.383 62.741 63.100 0.041 0.000 0.811 215 P CB 0.942 32.619 31.700 -0.038 0.000 1.063 216 I N -2.211 118.400 120.570 0.068 0.000 2.577 216 I HA 0.482 4.652 4.170 -0.000 0.000 0.305 216 I C -0.166 176.001 176.117 0.084 0.000 0.986 216 I CA -0.724 60.619 61.300 0.072 0.000 1.189 216 I CB 1.448 39.500 38.000 0.088 0.000 1.355 216 I HN 0.068 nan 8.210 nan 0.000 0.476 217 S N 4.132 119.873 115.700 0.069 0.000 2.508 217 S HA 0.643 5.112 4.470 -0.000 0.000 0.284 217 S C -0.154 174.477 174.600 0.051 0.000 1.192 217 S CA -0.683 57.554 58.200 0.062 0.000 1.070 217 S CB 1.568 64.796 63.200 0.047 0.000 1.004 217 S HN 0.628 nan 8.310 nan 0.000 0.493 218 V N 0.509 120.442 119.914 0.033 0.000 2.962 218 V HA 0.868 4.988 4.120 -0.000 0.000 0.313 218 V C 0.064 176.143 176.094 -0.026 0.000 1.099 218 V CA -1.142 61.157 62.300 -0.001 0.000 0.971 218 V CB 1.578 33.377 31.823 -0.040 0.000 1.028 218 V HN 0.842 nan 8.190 nan 0.000 0.430 219 S N 1.246 116.922 115.700 -0.040 0.000 2.632 219 S HA 0.314 4.784 4.470 -0.000 0.000 0.267 219 S C 1.390 175.945 174.600 -0.074 0.000 1.276 219 S CA 0.390 58.565 58.200 -0.042 0.000 0.998 219 S CB 1.309 64.491 63.200 -0.031 0.000 0.953 219 S HN 1.477 nan 8.310 nan 0.000 0.547 220 S N 0.551 116.217 115.700 -0.057 0.000 2.383 220 S HA -0.169 4.300 4.470 -0.000 0.000 0.229 220 S C 1.602 176.151 174.600 -0.085 0.000 1.030 220 S CA 1.690 59.850 58.200 -0.066 0.000 1.002 220 S CB -0.839 62.338 63.200 -0.039 0.000 0.829 220 S HN 0.793 nan 8.310 nan 0.000 0.467 221 E N 0.497 120.656 120.200 -0.070 0.000 2.077 221 E HA -0.187 4.162 4.350 -0.000 0.000 0.193 221 E C 2.459 178.997 176.600 -0.104 0.000 0.989 221 E CA 1.336 57.694 56.400 -0.069 0.000 0.800 221 E CB -0.219 29.454 29.700 -0.046 0.000 0.746 221 E HN 0.675 nan 8.360 nan 0.000 0.452 222 Q N 0.430 120.154 119.800 -0.126 0.000 2.050 222 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 222 Q C 2.447 178.224 176.000 -0.371 0.000 0.980 222 Q CA 1.417 57.113 55.803 -0.179 0.000 0.840 222 Q CB -0.048 28.600 28.738 -0.149 0.000 0.898 222 Q HN 0.154 nan 8.270 nan 0.000 0.424 223 V N 1.120 120.762 119.914 -0.455 0.000 2.515 223 V HA -0.223 3.896 4.120 -0.000 0.000 0.250 223 V C 2.166 178.003 176.094 -0.429 0.000 1.058 223 V CA 1.133 63.011 62.300 -0.703 0.000 1.064 223 V CB -0.496 31.060 31.823 -0.444 0.000 0.675 223 V HN 0.288 nan 8.190 nan 0.000 0.461 224 L N 0.249 121.338 121.223 -0.224 0.000 2.079 224 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 224 L C 2.403 179.217 176.870 -0.094 0.000 1.081 224 L CA 1.901 56.672 54.840 -0.115 0.000 0.752 224 L CB -0.660 41.355 42.059 -0.073 0.000 0.896 224 L HN 0.151 nan 8.230 nan 0.000 0.433 225 K N -1.040 119.297 120.400 -0.105 0.000 2.209 225 K HA -0.116 4.204 4.320 -0.000 0.000 0.204 225 K C 2.058 178.632 176.600 -0.043 0.000 1.048 225 K CA 1.040 57.288 56.287 -0.064 0.000 0.940 225 K CB -0.529 31.934 32.500 -0.062 0.000 0.729 225 K HN 0.267 nan 8.250 nan 0.000 0.451 226 F N 1.548 121.230 119.950 -0.447 0.000 2.171 226 F HA -0.104 4.424 4.527 0.002 0.000 0.300 226 F C 1.966 177.476 175.800 -0.483 0.000 1.090 226 F CA 1.060 58.600 58.000 -0.767 0.000 1.293 226 F CB -0.504 37.687 39.000 -1.348 0.000 1.013 226 F HN -0.007 nan 8.300 nan 0.000 0.486 227 R N 0.136 120.622 120.500 -0.023 0.000 2.323 227 R HA -0.032 4.308 4.340 -0.000 0.000 0.198 227 R C 1.419 177.776 176.300 0.096 0.000 0.988 227 R CA 0.344 56.540 56.100 0.160 0.000 1.041 227 R CB -0.226 30.169 30.300 0.158 0.000 0.926 227 R HN 0.278 nan 8.270 nan 0.000 0.476 228 K N 0.290 120.704 120.400 0.024 0.000 2.367 228 K HA 0.157 4.477 4.320 -0.000 0.000 0.194 228 K C 0.333 176.930 176.600 -0.005 0.000 1.027 228 K CA 0.055 56.344 56.287 0.002 0.000 1.075 228 K CB 0.405 32.886 32.500 -0.030 0.000 0.845 228 K HN 0.072 nan 8.250 nan 0.000 0.529 229 L N 1.846 123.075 121.223 0.011 0.000 2.453 229 L HA 0.098 4.437 4.340 -0.000 0.000 0.261 229 L C 0.096 176.956 176.870 -0.017 0.000 1.179 229 L CA -0.392 54.450 54.840 0.003 0.000 0.813 229 L CB 0.329 42.427 42.059 0.064 0.000 1.110 229 L HN 0.108 nan 8.230 nan 0.000 0.466 230 N N 0.315 118.997 118.700 -0.030 0.000 2.319 230 N HA 0.276 5.015 4.740 -0.000 0.000 0.305 230 N C 0.209 175.710 175.510 -0.015 0.000 1.103 230 N CA -0.589 52.444 53.050 -0.028 0.000 0.815 230 N CB 1.668 40.168 38.487 0.022 0.000 1.288 230 N HN 0.350 nan 8.380 nan 0.000 0.493 231 F N 0.388 120.364 119.950 0.044 0.000 2.293 231 F HA -0.002 4.525 4.527 -0.000 0.000 0.297 231 F C 1.567 177.348 175.800 -0.032 0.000 1.089 231 F CA 0.322 58.327 58.000 0.008 0.000 1.377 231 F CB -0.120 38.889 39.000 0.016 0.000 1.051 231 F HN 0.458 nan 8.300 nan 0.000 0.511 232 N N 0.666 119.474 118.700 0.180 0.000 2.424 232 N HA 0.205 4.945 4.740 -0.000 0.000 0.257 232 N C 0.379 175.911 175.510 0.037 0.000 1.250 232 N CA 0.227 53.324 53.050 0.079 0.000 0.946 232 N CB 0.762 39.289 38.487 0.068 0.000 1.175 232 N HN 0.088 nan 8.380 nan 0.000 0.477 233 G N -0.650 108.156 108.800 0.011 0.000 2.528 233 G HA2 0.189 4.149 3.960 -0.000 0.000 0.289 233 G HA3 0.189 4.149 3.960 -0.000 0.000 0.289 233 G C -0.427 174.473 174.900 0.000 0.000 1.192 233 G CA -0.365 44.733 45.100 -0.002 0.000 0.921 233 G HN 0.719 nan 8.290 nan 0.000 0.512 234 E N -0.595 119.602 120.200 -0.005 0.000 2.417 234 E HA 0.389 4.739 4.350 -0.000 0.000 0.261 234 E C 1.252 177.851 176.600 -0.003 0.000 1.000 234 E CA 1.500 57.897 56.400 -0.004 0.000 0.919 234 E CB 0.148 29.843 29.700 -0.009 0.000 0.955 234 E HN 1.204 nan 8.360 nan 0.000 0.455 235 G N 3.948 112.749 108.800 0.001 0.000 2.259 235 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 235 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 235 G C 0.142 175.045 174.900 0.004 0.000 1.001 235 G CA 0.121 45.221 45.100 0.001 0.000 0.627 235 G HN 0.547 nan 8.290 nan 0.000 0.501 236 E N 1.158 121.362 120.200 0.007 0.000 2.292 236 E HA 0.481 4.830 4.350 -0.000 0.000 0.258 236 E C -2.390 174.220 176.600 0.018 0.000 1.115 236 E CA -1.897 54.509 56.400 0.010 0.000 0.929 236 E CB 0.613 30.318 29.700 0.008 0.000 1.161 236 E HN 0.105 nan 8.360 nan 0.000 0.453 237 P HA -0.063 nan 4.420 nan 0.000 0.265 237 P C -0.837 176.489 177.300 0.042 0.000 1.193 237 P CA 0.367 63.484 63.100 0.029 0.000 0.765 237 P CB 0.362 32.079 31.700 0.028 0.000 0.823 238 E N 3.241 123.467 120.200 0.043 0.000 2.299 238 E HA 0.026 4.376 4.350 -0.000 0.000 0.272 238 E C -0.345 176.302 176.600 0.079 0.000 1.043 238 E CA -0.173 56.260 56.400 0.054 0.000 0.895 238 E CB 0.265 29.991 29.700 0.043 0.000 1.011 238 E HN 0.428 nan 8.360 nan 0.000 0.432 239 E N 5.371 125.637 120.200 0.111 0.000 2.409 239 E HA 0.226 4.575 4.350 -0.000 0.000 0.259 239 E C -0.593 176.122 176.600 0.193 0.000 0.932 239 E CA -0.606 55.897 56.400 0.172 0.000 0.809 239 E CB 0.687 30.515 29.700 0.213 0.000 1.341 239 E HN 0.410 nan 8.360 nan 0.000 0.405 240 L N 2.987 124.288 121.223 0.130 0.000 2.525 240 L HA 0.090 4.429 4.340 -0.000 0.000 0.278 240 L C 0.753 177.558 176.870 -0.109 0.000 1.218 240 L CA 0.238 55.106 54.840 0.046 0.000 0.878 240 L CB 0.410 42.514 42.059 0.075 0.000 1.127 240 L HN 0.657 nan 8.230 nan 0.000 0.492 241 M N 6.072 125.451 119.600 -0.368 0.000 2.557 241 M HA 0.342 4.822 4.480 -0.000 0.000 0.328 241 M C -0.834 175.303 176.300 -0.271 0.000 1.423 241 M CA -0.361 54.355 55.300 -0.973 0.000 1.418 241 M CB -0.098 32.085 32.600 -0.695 0.000 1.381 241 M HN 0.438 nan 8.290 nan 0.000 0.467 242 V N 0.820 120.622 119.914 -0.188 0.000 3.049 242 V HA 0.575 4.695 4.120 -0.000 0.000 0.309 242 V C -0.445 175.653 176.094 0.007 0.000 1.148 242 V CA -0.942 61.371 62.300 0.021 0.000 0.990 242 V CB 1.933 33.878 31.823 0.204 0.000 1.039 242 V HN 0.724 nan 8.190 nan 0.000 0.430 243 D N 2.299 122.727 120.400 0.046 0.000 2.699 243 D HA -0.147 4.493 4.640 -0.000 0.000 0.239 243 D C 0.262 176.377 176.300 -0.309 0.000 1.136 243 D CA 1.385 55.444 54.000 0.099 0.000 0.668 243 D CB -0.883 39.966 40.800 0.080 0.000 1.060 243 D HN 1.076 nan 8.370 nan 0.000 0.429 244 N N 0.403 118.852 118.700 -0.419 0.000 2.994 244 N HA 0.070 4.810 4.740 -0.000 0.000 0.306 244 N C -0.127 175.076 175.510 -0.512 0.000 1.348 244 N CA -0.574 51.833 53.050 -1.071 0.000 1.109 244 N CB -0.416 37.561 38.487 -0.851 0.000 1.415 244 N HN 0.440 nan 8.380 nan 0.000 0.529 245 W N -0.440 120.733 121.300 -0.211 0.000 2.844 245 W HA 0.545 5.206 4.660 0.003 0.000 0.340 245 W C -0.554 176.079 176.519 0.189 0.000 1.093 245 W CA -1.077 56.313 57.345 0.076 0.000 1.212 245 W CB 0.764 30.252 29.460 0.046 0.000 1.422 245 W HN -0.134 nan 8.180 nan 0.000 0.515 246 R N 2.765 123.491 120.500 0.377 0.000 2.368 246 R HA 0.452 4.791 4.340 -0.000 0.000 0.302 246 R C -2.310 174.138 176.300 0.246 0.000 1.002 246 R CA -1.466 54.736 56.100 0.170 0.000 0.929 246 R CB 1.323 31.746 30.300 0.206 0.000 1.073 246 R HN 0.091 nan 8.270 nan 0.000 0.464 247 P HA 0.043 nan 4.420 nan 0.000 0.272 247 P C -1.141 176.206 177.300 0.079 0.000 1.240 247 P CA -0.155 63.069 63.100 0.208 0.000 0.791 247 P CB 0.719 32.463 31.700 0.072 0.000 0.978 248 A N 2.172 125.024 122.820 0.052 0.000 2.511 248 A HA 0.136 4.456 4.320 -0.000 0.000 0.242 248 A C 0.209 177.771 177.584 -0.037 0.000 1.069 248 A CA 0.227 52.245 52.037 -0.033 0.000 0.763 248 A CB -0.360 18.614 19.000 -0.044 0.000 1.001 248 A HN 0.401 nan 8.150 nan 0.000 0.498 249 Q N 0.882 120.649 119.800 -0.056 0.000 2.241 249 Q HA 0.456 4.796 4.340 -0.000 0.000 0.262 249 Q C -2.492 173.481 176.000 -0.044 0.000 1.014 249 Q CA -2.096 53.685 55.803 -0.037 0.000 0.885 249 Q CB 0.120 28.850 28.738 -0.013 0.000 1.311 249 Q HN 0.473 nan 8.270 nan 0.000 0.461 250 P HA -0.029 nan 4.420 nan 0.000 0.264 250 P C 0.500 177.783 177.300 -0.028 0.000 1.193 250 P CA -0.019 63.063 63.100 -0.030 0.000 0.763 250 P CB 0.443 32.131 31.700 -0.020 0.000 0.810 251 L N 3.619 124.816 121.223 -0.044 0.000 2.141 251 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 251 L C 1.005 177.871 176.870 -0.006 0.000 1.094 251 L CA 1.653 56.465 54.840 -0.047 0.000 0.763 251 L CB -0.554 41.464 42.059 -0.070 0.000 0.908 251 L HN 0.312 nan 8.230 nan 0.000 0.437 252 K N -0.604 119.793 120.400 -0.004 0.000 1.882 252 K HA -0.286 4.033 4.320 -0.000 0.000 0.199 252 K C 0.405 177.013 176.600 0.014 0.000 1.562 252 K CA 1.665 57.957 56.287 0.008 0.000 0.515 252 K CB -1.720 30.793 32.500 0.022 0.000 0.682 252 K HN 0.332 nan 8.250 nan 0.000 0.843 253 N N 2.959 121.675 118.700 0.025 0.000 2.802 253 N HA 0.061 4.800 4.740 -0.000 0.000 0.288 253 N C -0.125 175.410 175.510 0.043 0.000 1.268 253 N CA 0.263 53.330 53.050 0.029 0.000 1.035 253 N CB 0.059 38.563 38.487 0.028 0.000 1.353 253 N HN 0.166 nan 8.380 nan 0.000 0.522 254 R N 0.179 120.706 120.500 0.046 0.000 2.778 254 R HA 0.400 4.740 4.340 -0.000 0.000 0.277 254 R C -0.250 176.083 176.300 0.054 0.000 0.977 254 R CA -0.574 55.569 56.100 0.071 0.000 0.950 254 R CB 1.852 32.219 30.300 0.112 0.000 1.165 254 R HN 0.124 nan 8.270 nan 0.000 0.474 255 Q N 1.729 121.577 119.800 0.078 0.000 2.330 255 Q HA 0.419 4.759 4.340 -0.000 0.000 0.269 255 Q C -0.733 175.329 176.000 0.104 0.000 1.022 255 Q CA -0.543 55.300 55.803 0.065 0.000 0.796 255 Q CB 2.593 31.366 28.738 0.058 0.000 1.271 255 Q HN 0.413 nan 8.270 nan 0.000 0.450 256 I N 2.817 123.431 120.570 0.073 0.000 2.342 256 I HA 0.231 4.400 4.170 -0.000 0.000 0.291 256 I C -0.052 176.159 176.117 0.156 0.000 1.010 256 I CA -0.247 61.129 61.300 0.126 0.000 1.308 256 I CB 0.685 38.689 38.000 0.007 0.000 1.400 256 I HN 0.321 nan 8.210 nan 0.000 0.488 257 K N 5.165 125.696 120.400 0.218 0.000 2.156 257 K HA 0.777 5.097 4.320 -0.000 0.000 0.254 257 K C -0.686 176.040 176.600 0.209 0.000 0.950 257 K CA -0.695 55.690 56.287 0.162 0.000 0.849 257 K CB 2.158 34.727 32.500 0.114 0.000 1.100 257 K HN 0.660 nan 8.250 nan 0.000 0.434 258 A N 0.754 123.605 122.820 0.052 0.000 2.337 258 A HA 0.293 4.613 4.320 -0.000 0.000 0.329 258 A C 0.611 178.038 177.584 -0.263 0.000 1.146 258 A CA -0.649 51.270 52.037 -0.197 0.000 0.800 258 A CB 1.029 19.702 19.000 -0.545 0.000 1.220 258 A HN 0.773 nan 8.150 nan 0.000 0.472 259 S N 0.737 116.188 115.700 -0.414 0.000 2.593 259 S HA 0.286 4.755 4.470 -0.000 0.000 0.217 259 S C 0.067 174.689 174.600 0.036 0.000 0.966 259 S CA 0.097 58.091 58.200 -0.343 0.000 0.914 259 S CB -0.748 61.844 63.200 -1.013 0.000 0.776 259 S HN 1.060 nan 8.310 nan 0.000 0.523 260 F N -0.108 119.782 119.950 -0.100 0.000 2.563 260 F HA 0.896 5.423 4.527 0.001 0.000 0.316 260 F C -0.271 175.295 175.800 -0.390 0.000 1.076 260 F CA -2.008 55.871 58.000 -0.202 0.000 0.921 260 F CB 0.849 39.688 39.000 -0.268 0.000 1.209 260 F HN -0.211 nan 8.300 nan 0.000 0.462 261 K N 0.000 119.989 120.400 -0.685 0.000 2.780 261 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 261 K CA 0.000 55.779 56.287 -0.847 0.000 0.838 261 K CB 0.000 32.074 32.500 -0.710 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543