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 1oq5_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASF 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.343 175.328 0.026 0.000 0.993 4 H CA 0.000 56.047 56.048 -0.001 0.000 1.023 4 H CB 0.000 29.751 29.762 -0.019 0.000 1.292 5 W N 1.803 123.207 121.300 0.173 0.000 2.137 5 W HA 0.615 5.349 4.660 0.125 0.000 0.344 5 W C -0.484 176.047 176.519 0.021 0.000 1.286 5 W CA 0.638 58.024 57.345 0.068 0.000 1.240 5 W CB 0.863 30.168 29.460 -0.259 0.000 1.141 5 W HN 0.432 nan 8.180 nan 0.000 0.579 6 G N 1.196 110.191 108.800 0.325 0.000 2.677 6 G HA2 0.377 4.412 3.960 0.126 0.000 0.283 6 G HA3 0.377 4.412 3.960 0.126 0.000 0.283 6 G C -1.800 173.109 174.900 0.016 0.000 1.221 6 G CA -0.698 44.382 45.100 -0.034 0.000 0.851 6 G HN 0.459 nan 8.290 nan 0.000 0.504 7 Y N 0.718 121.044 120.300 0.043 0.000 2.641 7 Y HA 0.452 5.078 4.550 0.127 0.000 0.248 7 Y C 1.543 177.393 175.900 -0.083 0.000 1.170 7 Y CA -0.183 57.928 58.100 0.018 0.000 1.201 7 Y CB 1.018 39.474 38.460 -0.007 0.000 1.232 7 Y HN 0.656 nan 8.280 nan 0.000 0.537 8 G N 0.144 108.950 108.800 0.010 0.000 2.588 8 G HA2 0.377 4.412 3.960 0.126 0.000 0.281 8 G HA3 0.377 4.412 3.960 0.126 0.000 0.281 8 G C 1.134 176.029 174.900 -0.010 0.000 1.236 8 G CA 0.233 45.330 45.100 -0.006 0.000 0.969 8 G HN 0.193 nan 8.290 nan 0.000 0.504 9 K N -1.271 119.104 120.400 -0.043 0.000 2.148 9 K HA -0.072 4.324 4.320 0.126 0.000 0.204 9 K C 1.837 178.323 176.600 -0.191 0.000 1.050 9 K CA 1.829 58.030 56.287 -0.144 0.000 0.942 9 K CB -0.748 31.590 32.500 -0.270 0.000 0.724 9 K HN 0.707 nan 8.250 nan 0.000 0.446 10 H N -0.587 118.438 119.070 -0.074 0.000 2.586 10 H HA 0.058 4.690 4.556 0.126 0.000 0.273 10 H C 0.467 175.392 175.328 -0.673 0.000 0.997 10 H CA 0.885 56.729 56.048 -0.340 0.000 1.177 10 H CB 0.659 30.285 29.762 -0.227 0.000 1.471 10 H HN 0.721 nan 8.280 nan 0.000 0.538 11 N N -0.204 118.375 118.700 -0.200 0.000 2.142 11 N HA 0.059 4.875 4.740 0.126 0.000 0.233 11 N C 0.725 176.391 175.510 0.260 0.000 1.335 11 N CA 0.004 53.035 53.050 -0.032 0.000 0.837 11 N CB -0.021 38.446 38.487 -0.033 0.000 1.238 11 N HN 0.044 nan 8.380 nan 0.000 0.501 12 G N 1.173 110.080 108.800 0.179 0.000 2.510 12 G HA2 0.366 4.402 3.960 0.126 0.000 0.280 12 G HA3 0.366 4.402 3.960 0.126 0.000 0.280 12 G C -1.559 172.982 174.900 -0.599 0.000 1.386 12 G CA -1.255 43.828 45.100 -0.030 0.000 1.047 12 G HN -0.101 nan 8.290 nan 0.000 0.527 13 P HA -0.121 nan 4.420 nan 0.000 0.217 13 P C 1.497 178.310 177.300 -0.812 0.000 1.151 13 P CA 1.135 63.192 63.100 -1.738 0.000 0.849 13 P CB 0.222 31.282 31.700 -1.066 0.000 0.787 14 E N -1.870 118.052 120.200 -0.464 0.000 2.409 14 E HA -0.143 4.283 4.350 0.126 0.000 0.198 14 E C 1.484 177.970 176.600 -0.190 0.000 1.024 14 E CA 0.920 57.142 56.400 -0.296 0.000 0.861 14 E CB -0.704 28.806 29.700 -0.315 0.000 0.788 14 E HN 0.561 nan 8.360 nan 0.000 0.521 15 H N -2.127 116.924 119.070 -0.031 0.000 2.648 15 H HA 0.031 4.663 4.556 0.126 0.000 0.265 15 H C 1.173 176.637 175.328 0.227 0.000 0.961 15 H CA -0.060 56.061 56.048 0.120 0.000 1.185 15 H CB 0.191 30.036 29.762 0.138 0.000 1.449 15 H HN 0.199 nan 8.280 nan 0.000 0.523 16 W N 1.849 123.260 121.300 0.186 0.000 2.374 16 W HA -0.124 4.612 4.660 0.125 0.000 0.288 16 W C 2.393 179.001 176.519 0.149 0.000 1.218 16 W CA 1.317 58.760 57.345 0.162 0.000 1.245 16 W CB -1.149 28.335 29.460 0.039 0.000 1.126 16 W HN 0.560 nan 8.180 nan 0.000 0.545 17 H N -0.814 118.434 119.070 0.297 0.000 2.489 17 H HA -0.024 4.607 4.556 0.126 0.000 0.293 17 H C 1.785 177.186 175.328 0.121 0.000 1.066 17 H CA 1.786 57.943 56.048 0.182 0.000 1.305 17 H CB -0.547 29.273 29.762 0.095 0.000 1.386 17 H HN 0.025 nan 8.280 nan 0.000 0.551 18 K N 0.023 120.086 120.400 -0.562 0.000 2.057 18 K HA -0.102 4.294 4.320 0.126 0.000 0.206 18 K C 1.161 177.633 176.600 -0.212 0.000 1.050 18 K CA 1.438 57.500 56.287 -0.375 0.000 0.935 18 K CB 0.133 32.446 32.500 -0.312 0.000 0.715 18 K HN 0.328 nan 8.250 nan 0.000 0.439 19 D N -0.756 119.512 120.400 -0.220 0.000 2.301 19 D HA 0.030 4.746 4.640 0.126 0.000 0.206 19 D C -0.307 175.465 176.300 -0.880 0.000 0.979 19 D CA 0.701 54.372 54.000 -0.549 0.000 0.874 19 D CB 0.395 40.778 40.800 -0.695 0.000 0.968 19 D HN 0.010 nan 8.370 nan 0.000 0.510 20 F N 0.166 120.098 119.950 -0.030 0.000 2.550 20 F HA 0.302 4.905 4.527 0.128 0.000 0.348 20 F C -1.729 174.091 175.800 0.032 0.000 1.219 20 F CA -1.984 55.999 58.000 -0.028 0.000 1.203 20 F CB 1.756 40.700 39.000 -0.092 0.000 1.436 20 F HN -0.206 nan 8.300 nan 0.000 0.541 21 P HA -0.161 nan 4.420 nan 0.000 0.223 21 P C 1.929 179.310 177.300 0.134 0.000 1.144 21 P CA 1.198 64.376 63.100 0.130 0.000 0.783 21 P CB 0.459 32.200 31.700 0.069 0.000 0.771 22 I N -0.898 119.750 120.570 0.130 0.000 3.083 22 I HA -0.164 4.082 4.170 0.126 0.000 0.273 22 I C 1.845 178.031 176.117 0.115 0.000 1.297 22 I CA 0.443 61.805 61.300 0.103 0.000 1.452 22 I CB -0.167 37.885 38.000 0.086 0.000 1.078 22 I HN -0.108 nan 8.210 nan 0.000 0.484 23 A N 0.585 123.502 122.820 0.163 0.000 2.032 23 A HA -0.226 4.170 4.320 0.126 0.000 0.221 23 A C 2.008 179.658 177.584 0.110 0.000 1.165 23 A CA 1.497 53.636 52.037 0.170 0.000 0.645 23 A CB -0.335 18.826 19.000 0.267 0.000 0.807 23 A HN 0.464 nan 8.150 nan 0.000 0.453 24 K N -0.091 120.363 120.400 0.090 0.000 2.493 24 K HA 0.227 4.623 4.320 0.126 0.000 0.207 24 K C 0.930 177.554 176.600 0.040 0.000 1.033 24 K CA 0.065 56.374 56.287 0.038 0.000 1.161 24 K CB 0.415 32.920 32.500 0.009 0.000 0.873 24 K HN 0.411 nan 8.250 nan 0.000 0.491 25 G N 0.930 109.764 108.800 0.057 0.000 2.683 25 G HA2 -0.062 3.974 3.960 0.126 0.000 0.260 25 G HA3 -0.062 3.974 3.960 0.126 0.000 0.260 25 G C 0.541 175.471 174.900 0.050 0.000 1.238 25 G CA -0.351 44.782 45.100 0.054 0.000 0.934 25 G HN 0.123 nan 8.290 nan 0.000 0.534 26 E N -0.570 119.661 120.200 0.052 0.000 2.435 26 E HA -0.020 4.405 4.350 0.126 0.000 0.195 26 E C 1.189 177.834 176.600 0.076 0.000 1.029 26 E CA 0.383 56.815 56.400 0.053 0.000 0.865 26 E CB 0.252 29.980 29.700 0.047 0.000 0.833 26 E HN 0.658 nan 8.360 nan 0.000 0.510 27 R N 0.408 120.965 120.500 0.095 0.000 2.638 27 R HA 0.264 4.680 4.340 0.126 0.000 0.261 27 R C -0.188 176.213 176.300 0.168 0.000 1.515 27 R CA -0.412 55.773 56.100 0.141 0.000 1.623 27 R CB 0.331 30.715 30.300 0.140 0.000 1.347 27 R HN -0.242 nan 8.270 nan 0.000 0.705 28 Q N 0.895 120.779 119.800 0.139 0.000 2.260 28 Q HA 0.424 4.840 4.340 0.126 0.000 0.242 28 Q C -0.421 175.675 176.000 0.160 0.000 0.932 28 Q CA -0.178 55.707 55.803 0.136 0.000 0.891 28 Q CB 2.125 30.917 28.738 0.089 0.000 1.222 28 Q HN 0.401 nan 8.270 nan 0.000 0.453 29 S N 1.941 117.728 115.700 0.146 0.000 2.599 29 S HA 0.652 5.198 4.470 0.126 0.000 0.294 29 S C -2.358 172.209 174.600 -0.055 0.000 1.094 29 S CA -1.134 57.092 58.200 0.042 0.000 0.931 29 S CB 2.074 65.299 63.200 0.042 0.000 1.093 29 S HN 0.445 nan 8.310 nan 0.000 0.488 30 P HA 0.468 nan 4.420 nan 0.000 0.279 30 P C -0.935 176.174 177.300 -0.318 0.000 1.282 30 P CA -0.414 62.323 63.100 -0.604 0.000 0.788 30 P CB 0.511 31.706 31.700 -0.841 0.000 1.139 31 V N -4.340 115.376 119.914 -0.330 0.000 3.130 31 V HA 0.539 4.735 4.120 0.126 0.000 0.310 31 V C -0.744 175.265 176.094 -0.142 0.000 1.158 31 V CA -1.130 61.035 62.300 -0.225 0.000 1.029 31 V CB 1.466 33.070 31.823 -0.366 0.000 1.057 31 V HN 0.411 nan 8.190 nan 0.000 0.436 32 D N 1.128 121.449 120.400 -0.132 0.000 2.351 32 D HA 0.397 5.112 4.640 0.126 0.000 0.251 32 D C -0.292 175.903 176.300 -0.175 0.000 1.137 32 D CA -0.032 53.900 54.000 -0.113 0.000 0.879 32 D CB 0.792 41.534 40.800 -0.097 0.000 1.181 32 D HN 0.632 nan 8.370 nan 0.000 0.448 33 I N 3.737 124.180 120.570 -0.211 0.000 2.287 33 I HA 0.102 4.348 4.170 0.126 0.000 0.290 33 I C 0.258 176.169 176.117 -0.342 0.000 1.069 33 I CA -0.459 60.619 61.300 -0.370 0.000 1.237 33 I CB 0.774 38.392 38.000 -0.637 0.000 1.418 33 I HN 0.359 nan 8.210 nan 0.000 0.481 34 D N 5.641 125.898 120.400 -0.238 0.000 2.374 34 D HA 0.003 4.719 4.640 0.126 0.000 0.240 34 D C 1.430 177.637 176.300 -0.156 0.000 1.229 34 D CA -0.012 53.900 54.000 -0.146 0.000 0.895 34 D CB 1.238 41.996 40.800 -0.069 0.000 1.046 34 D HN 0.642 nan 8.370 nan 0.000 0.498 35 T N 0.957 115.402 114.554 -0.182 0.000 2.962 35 T HA -0.138 4.288 4.350 0.126 0.000 0.270 35 T C 1.394 176.001 174.700 -0.156 0.000 1.088 35 T CA 1.066 63.076 62.100 -0.149 0.000 1.127 35 T CB -0.267 68.532 68.868 -0.115 0.000 0.883 35 T HN 0.478 nan 8.240 nan 0.000 0.493 36 H N 0.018 119.105 119.070 0.030 0.000 2.525 36 H HA 0.216 4.848 4.556 0.127 0.000 0.275 36 H C 2.110 177.449 175.328 0.019 0.000 0.984 36 H CA 1.232 57.299 56.048 0.033 0.000 1.264 36 H CB 0.314 30.087 29.762 0.019 0.000 1.432 36 H HN 0.321 nan 8.280 nan 0.000 0.549 37 T N -0.110 114.498 114.554 0.090 0.000 3.057 37 T HA 0.253 4.678 4.350 0.126 0.000 0.254 37 T C 0.985 175.703 174.700 0.030 0.000 1.094 37 T CA 0.324 62.453 62.100 0.049 0.000 1.088 37 T CB -0.024 68.856 68.868 0.021 0.000 0.934 37 T HN 0.338 nan 8.240 nan 0.000 0.497 38 A N 1.903 124.736 122.820 0.022 0.000 2.498 38 A HA 0.451 4.847 4.320 0.126 0.000 0.239 38 A C 0.238 177.855 177.584 0.054 0.000 1.068 38 A CA -0.073 51.994 52.037 0.051 0.000 0.766 38 A CB 0.139 19.208 19.000 0.115 0.000 1.003 38 A HN 0.162 nan 8.150 nan 0.000 0.497 39 K N 1.866 122.294 120.400 0.046 0.000 2.240 39 K HA 0.355 4.751 4.320 0.126 0.000 0.271 39 K C -0.851 175.752 176.600 0.006 0.000 1.018 39 K CA -0.571 55.733 56.287 0.028 0.000 0.874 39 K CB 0.321 32.830 32.500 0.014 0.000 1.098 39 K HN 0.560 nan 8.250 nan 0.000 0.458 40 Y N 3.039 123.270 120.300 -0.115 0.000 2.620 40 Y HA 0.161 4.786 4.550 0.126 0.000 0.330 40 Y C -0.468 175.374 175.900 -0.097 0.000 1.186 40 Y CA 0.247 58.247 58.100 -0.166 0.000 1.467 40 Y CB 0.575 38.935 38.460 -0.166 0.000 1.262 40 Y HN 0.648 nan 8.280 nan 0.000 0.550 41 D N 8.575 128.467 120.400 -0.847 0.000 2.454 41 D HA 0.312 5.027 4.640 0.126 0.000 0.247 41 D C -2.220 173.525 176.300 -0.925 0.000 1.129 41 D CA -2.505 51.081 54.000 -0.691 0.000 0.877 41 D CB 1.673 42.296 40.800 -0.294 0.000 1.082 41 D HN 0.323 nan 8.370 nan 0.000 0.537 42 P HA -0.075 nan 4.420 nan 0.000 0.225 42 P C 1.061 178.241 177.300 -0.199 0.000 1.148 42 P CA 0.639 63.476 63.100 -0.438 0.000 0.779 42 P CB 0.284 31.882 31.700 -0.169 0.000 0.780 43 S N -0.296 115.290 115.700 -0.190 0.000 2.399 43 S HA -0.077 4.469 4.470 0.126 0.000 0.231 43 S C 1.005 175.568 174.600 -0.061 0.000 1.022 43 S CA 0.503 58.647 58.200 -0.093 0.000 0.983 43 S CB -0.992 62.166 63.200 -0.070 0.000 0.803 43 S HN 0.162 nan 8.310 nan 0.000 0.480 44 L N 2.799 123.973 121.223 -0.082 0.000 2.499 44 L HA 0.066 4.481 4.340 0.126 0.000 0.273 44 L C 0.355 177.242 176.870 0.028 0.000 1.195 44 L CA -0.079 54.762 54.840 0.001 0.000 0.882 44 L CB 0.211 42.279 42.059 0.015 0.000 1.133 44 L HN 0.268 nan 8.230 nan 0.000 0.483 45 K N 3.608 124.038 120.400 0.049 0.000 2.106 45 K HA 0.608 5.004 4.320 0.126 0.000 0.246 45 K C -2.581 174.064 176.600 0.076 0.000 0.987 45 K CA -2.046 54.267 56.287 0.043 0.000 0.904 45 K CB 0.021 32.531 32.500 0.018 0.000 1.071 45 K HN 0.160 nan 8.250 nan 0.000 0.453 46 P HA -0.073 nan 4.420 nan 0.000 0.267 46 P C -0.869 176.452 177.300 0.036 0.000 1.200 46 P CA -0.362 62.781 63.100 0.071 0.000 0.772 46 P CB 0.307 32.024 31.700 0.029 0.000 0.855 47 L N 2.481 123.730 121.223 0.044 0.000 2.397 47 L HA 0.322 4.737 4.340 0.126 0.000 0.271 47 L C 0.226 177.026 176.870 -0.116 0.000 1.148 47 L CA 0.578 55.359 54.840 -0.098 0.000 0.825 47 L CB 0.544 42.497 42.059 -0.177 0.000 1.117 47 L HN 0.257 nan 8.230 nan 0.000 0.456 48 S N 4.317 119.922 115.700 -0.159 0.000 2.566 48 S HA 0.586 5.132 4.470 0.126 0.000 0.324 48 S C -1.022 173.439 174.600 -0.231 0.000 1.081 48 S CA -0.700 57.406 58.200 -0.156 0.000 1.105 48 S CB 0.647 63.779 63.200 -0.112 0.000 0.981 48 S HN 0.403 nan 8.310 nan 0.000 0.464 49 V N 5.319 125.066 119.914 -0.279 0.000 2.311 49 V HA 0.443 4.639 4.120 0.126 0.000 0.275 49 V C -0.146 175.714 176.094 -0.389 0.000 1.022 49 V CA -0.528 61.492 62.300 -0.466 0.000 0.830 49 V CB 1.165 32.629 31.823 -0.598 0.000 1.012 49 V HN 0.889 nan 8.190 nan 0.000 0.452 50 S N 5.079 120.614 115.700 -0.275 0.000 2.426 50 S HA 0.438 4.984 4.470 0.126 0.000 0.236 50 S C -0.167 174.500 174.600 0.112 0.000 1.368 50 S CA -0.391 57.759 58.200 -0.084 0.000 1.154 50 S CB 0.191 63.364 63.200 -0.045 0.000 1.037 50 S HN 0.648 nan 8.310 nan 0.000 0.481 51 Y N 1.849 122.128 120.300 -0.035 0.000 2.507 51 Y HA 0.101 4.730 4.550 0.132 0.000 0.254 51 Y C 1.889 177.780 175.900 -0.016 0.000 1.171 51 Y CA -1.274 56.806 58.100 -0.033 0.000 1.238 51 Y CB -0.171 38.266 38.460 -0.039 0.000 1.148 51 Y HN 0.592 nan 8.280 nan 0.000 0.525 52 D N -0.610 119.867 120.400 0.127 0.000 2.263 52 D HA -0.174 4.542 4.640 0.126 0.000 0.208 52 D C 0.798 177.137 176.300 0.064 0.000 0.971 52 D CA 1.049 55.093 54.000 0.073 0.000 0.867 52 D CB -0.002 40.822 40.800 0.040 0.000 0.929 52 D HN 0.315 nan 8.370 nan 0.000 0.492 53 Q N 0.316 120.158 119.800 0.070 0.000 2.204 53 Q HA 0.344 4.759 4.340 0.126 0.000 0.209 53 Q C 0.273 176.323 176.000 0.082 0.000 0.861 53 Q CA -0.254 55.586 55.803 0.063 0.000 0.971 53 Q CB 1.022 29.790 28.738 0.050 0.000 1.095 53 Q HN 0.292 nan 8.270 nan 0.000 0.486 54 A N 1.282 124.158 122.820 0.092 0.000 2.540 54 A HA 0.177 4.573 4.320 0.126 0.000 0.239 54 A C 0.115 177.842 177.584 0.238 0.000 1.061 54 A CA 0.578 52.699 52.037 0.140 0.000 0.758 54 A CB 0.237 19.268 19.000 0.051 0.000 0.991 54 A HN 0.100 nan 8.150 nan 0.000 0.502 55 T N 2.559 117.309 114.554 0.326 0.000 2.912 55 T HA 0.445 4.870 4.350 0.126 0.000 0.326 55 T C 0.242 175.050 174.700 0.180 0.000 1.080 55 T CA -0.042 62.189 62.100 0.218 0.000 1.000 55 T CB 0.506 69.453 68.868 0.131 0.000 1.008 55 T HN 0.950 nan 8.240 nan 0.000 0.473 56 S N 3.189 118.855 115.700 -0.057 0.000 2.592 56 S HA 0.549 5.095 4.470 0.126 0.000 0.271 56 S C 0.820 175.285 174.600 -0.224 0.000 1.326 56 S CA -0.796 57.082 58.200 -0.537 0.000 1.024 56 S CB 0.909 63.759 63.200 -0.582 0.000 0.921 56 S HN 0.562 nan 8.310 nan 0.000 0.527 57 L N 0.566 121.657 121.223 -0.221 0.000 2.614 57 L HA 0.474 4.890 4.340 0.126 0.000 0.185 57 L C 1.170 178.017 176.870 -0.039 0.000 1.098 57 L CA 0.026 54.814 54.840 -0.088 0.000 0.852 57 L CB 0.102 42.126 42.059 -0.059 0.000 1.213 57 L HN 0.592 nan 8.230 nan 0.000 0.491 58 R N -0.626 119.841 120.500 -0.056 0.000 2.764 58 R HA 0.591 5.006 4.340 0.126 0.000 0.270 58 R C -1.621 174.631 176.300 -0.080 0.000 1.014 58 R CA -0.658 55.432 56.100 -0.016 0.000 0.904 58 R CB 3.074 33.352 30.300 -0.037 0.000 1.236 58 R HN -0.071 nan 8.270 nan 0.000 0.466 59 I N 1.887 122.388 120.570 -0.115 0.000 2.545 59 I HA 0.490 4.736 4.170 0.126 0.000 0.292 59 I C -1.765 174.268 176.117 -0.141 0.000 1.040 59 I CA -1.096 60.062 61.300 -0.238 0.000 1.068 59 I CB 1.865 39.538 38.000 -0.546 0.000 1.251 59 I HN 0.451 nan 8.210 nan 0.000 0.424 60 L N 7.685 128.854 121.223 -0.090 0.000 2.436 60 L HA 0.519 4.935 4.340 0.126 0.000 0.268 60 L C -1.233 175.645 176.870 0.012 0.000 0.974 60 L CA -0.312 54.503 54.840 -0.043 0.000 0.826 60 L CB 1.756 43.793 42.059 -0.037 0.000 1.291 60 L HN 0.586 nan 8.230 nan 0.000 0.406 61 N N 3.028 121.733 118.700 0.008 0.000 2.437 61 N HA 0.164 4.980 4.740 0.126 0.000 0.243 61 N C -0.193 175.322 175.510 0.008 0.000 1.041 61 N CA -0.146 52.927 53.050 0.039 0.000 0.940 61 N CB 0.613 39.112 38.487 0.020 0.000 1.133 61 N HN 0.761 nan 8.380 nan 0.000 0.506 62 N N 3.171 121.882 118.700 0.018 0.000 2.235 62 N HA 0.143 4.959 4.740 0.126 0.000 0.209 62 N C 0.982 176.389 175.510 -0.171 0.000 1.122 62 N CA 0.326 53.360 53.050 -0.027 0.000 0.845 62 N CB 0.004 38.514 38.487 0.039 0.000 1.004 62 N HN 0.647 nan 8.380 nan 0.000 0.499 63 G N -0.083 108.632 108.800 -0.143 0.000 2.217 63 G HA2 -0.294 3.742 3.960 0.126 0.000 0.246 63 G HA3 -0.294 3.742 3.960 0.126 0.000 0.246 63 G C 0.653 175.385 174.900 -0.280 0.000 0.990 63 G CA 0.520 45.457 45.100 -0.271 0.000 0.627 63 G HN 0.541 nan 8.290 nan 0.000 0.522 64 H N -0.470 118.693 119.070 0.154 0.000 2.735 64 H HA 0.660 5.291 4.556 0.125 0.000 0.250 64 H C 1.292 176.750 175.328 0.217 0.000 0.948 64 H CA 1.362 57.571 56.048 0.269 0.000 1.137 64 H CB 0.830 30.708 29.762 0.193 0.000 1.440 64 H HN 1.093 nan 8.280 nan 0.000 0.444 65 A N 0.781 123.728 122.820 0.211 0.000 2.493 65 A HA 0.488 4.884 4.320 0.126 0.000 0.300 65 A C -1.707 175.991 177.584 0.189 0.000 1.152 65 A CA -0.727 51.379 52.037 0.116 0.000 0.643 65 A CB 0.435 19.416 19.000 -0.031 0.000 1.316 65 A HN 0.099 nan 8.150 nan 0.000 0.469 66 F N 0.493 120.557 119.950 0.189 0.000 2.450 66 F HA 0.790 5.395 4.527 0.130 0.000 0.332 66 F C -0.431 175.391 175.800 0.037 0.000 1.093 66 F CA -1.051 56.969 58.000 0.034 0.000 1.003 66 F CB 1.413 40.360 39.000 -0.089 0.000 1.151 66 F HN 0.382 nan 8.300 nan 0.000 0.474 67 N N 2.736 121.485 118.700 0.082 0.000 2.410 67 N HA 0.360 5.176 4.740 0.126 0.000 0.287 67 N C -1.693 173.713 175.510 -0.173 0.000 1.044 67 N CA -0.590 52.429 53.050 -0.051 0.000 0.881 67 N CB 2.763 41.227 38.487 -0.037 0.000 1.405 67 N HN 0.456 nan 8.380 nan 0.000 0.490 68 V N 2.257 121.910 119.914 -0.434 0.000 2.385 68 V HA 0.185 4.381 4.120 0.126 0.000 0.269 68 V C 0.326 176.183 176.094 -0.395 0.000 1.043 68 V CA -0.377 61.565 62.300 -0.597 0.000 0.906 68 V CB 0.707 31.855 31.823 -1.125 0.000 0.995 68 V HN 0.542 nan 8.190 nan 0.000 0.467 69 E N 4.199 124.229 120.200 -0.283 0.000 2.191 69 E HA 0.583 5.008 4.350 0.126 0.000 0.278 69 E C -1.290 175.166 176.600 -0.240 0.000 0.972 69 E CA -0.383 55.942 56.400 -0.126 0.000 0.804 69 E CB 1.762 31.410 29.700 -0.087 0.000 1.110 69 E HN 0.493 nan 8.360 nan 0.000 0.394 70 F N 0.713 120.659 119.950 -0.007 0.000 2.556 70 F HA 0.177 4.783 4.527 0.132 0.000 0.327 70 F C 0.373 176.199 175.800 0.044 0.000 1.059 70 F CA -1.075 56.942 58.000 0.029 0.000 0.953 70 F CB 1.156 40.172 39.000 0.026 0.000 1.227 70 F HN 0.303 nan 8.300 nan 0.000 0.478 71 D N 1.372 121.914 120.400 0.238 0.000 2.325 71 D HA 0.094 4.810 4.640 0.126 0.000 0.251 71 D C -0.195 176.227 176.300 0.204 0.000 1.196 71 D CA -0.253 53.851 54.000 0.172 0.000 0.866 71 D CB 0.524 41.397 40.800 0.121 0.000 1.101 71 D HN 0.527 nan 8.370 nan 0.000 0.476 72 D N 1.134 121.669 120.400 0.224 0.000 2.643 72 D HA -0.023 4.693 4.640 0.126 0.000 0.244 72 D C 0.654 177.126 176.300 0.287 0.000 1.257 72 D CA -0.263 53.898 54.000 0.269 0.000 0.831 72 D CB -0.331 40.743 40.800 0.457 0.000 1.043 72 D HN 0.187 nan 8.370 nan 0.000 0.488 73 S N -1.247 114.568 115.700 0.193 0.000 2.548 73 S HA 0.102 4.648 4.470 0.126 0.000 0.215 73 S C 0.670 175.347 174.600 0.127 0.000 0.976 73 S CA -0.150 58.151 58.200 0.168 0.000 0.908 73 S CB 0.073 63.343 63.200 0.117 0.000 0.781 73 S HN 0.274 nan 8.310 nan 0.000 0.519 74 Q N 0.030 119.890 119.800 0.100 0.000 2.605 74 Q HA 0.395 4.811 4.340 0.126 0.000 0.296 74 Q C -1.815 174.200 176.000 0.026 0.000 1.056 74 Q CA -1.024 54.815 55.803 0.060 0.000 0.778 74 Q CB 0.726 29.493 28.738 0.049 0.000 1.497 74 Q HN -0.033 nan 8.270 nan 0.000 0.443 75 D N 1.397 121.797 120.400 -0.001 0.000 2.498 75 D HA 0.079 4.794 4.640 0.126 0.000 0.229 75 D C 0.046 176.345 176.300 -0.002 0.000 1.188 75 D CA 0.530 54.513 54.000 -0.029 0.000 1.028 75 D CB 0.424 41.200 40.800 -0.040 0.000 1.087 75 D HN 0.324 nan 8.370 nan 0.000 0.510 76 K N 0.455 120.862 120.400 0.012 0.000 2.218 76 K HA 0.272 4.667 4.320 0.126 0.000 0.214 76 K C 0.577 177.204 176.600 0.044 0.000 1.033 76 K CA 0.024 56.332 56.287 0.035 0.000 0.949 76 K CB 0.419 32.954 32.500 0.059 0.000 0.993 76 K HN 0.150 nan 8.250 nan 0.000 0.464 77 A N 2.404 125.243 122.820 0.032 0.000 2.253 77 A HA 0.482 4.877 4.320 0.126 0.000 0.316 77 A C -0.360 177.308 177.584 0.141 0.000 1.327 77 A CA -0.545 51.544 52.037 0.086 0.000 0.917 77 A CB 0.293 19.210 19.000 -0.138 0.000 1.162 77 A HN 0.138 nan 8.150 nan 0.000 0.535 78 V N 0.800 120.821 119.914 0.178 0.000 3.040 78 V HA 0.871 5.067 4.120 0.126 0.000 0.312 78 V C -1.024 175.086 176.094 0.025 0.000 1.115 78 V CA -1.052 61.309 62.300 0.102 0.000 0.998 78 V CB 1.677 33.497 31.823 -0.005 0.000 1.042 78 V HN 0.826 nan 8.190 nan 0.000 0.433 79 L N 2.656 123.836 121.223 -0.072 0.000 2.346 79 L HA 0.856 5.272 4.340 0.126 0.000 0.276 79 L C -0.285 176.479 176.870 -0.177 0.000 1.006 79 L CA 0.049 54.724 54.840 -0.276 0.000 0.817 79 L CB 1.447 43.109 42.059 -0.662 0.000 1.272 79 L HN 0.986 nan 8.230 nan 0.000 0.421 80 K N 2.679 122.969 120.400 -0.184 0.000 2.499 80 K HA 0.861 5.257 4.320 0.126 0.000 0.277 80 K C -0.298 176.214 176.600 -0.147 0.000 1.025 80 K CA -0.621 55.595 56.287 -0.117 0.000 0.900 80 K CB 1.555 34.014 32.500 -0.069 0.000 1.494 80 K HN 0.892 nan 8.250 nan 0.000 0.442 81 G N 0.034 108.774 108.800 -0.100 0.000 2.598 81 G HA2 0.098 4.134 3.960 0.126 0.000 0.244 81 G HA3 0.098 4.134 3.960 0.126 0.000 0.244 81 G C 0.521 175.353 174.900 -0.114 0.000 1.302 81 G CA 0.063 45.113 45.100 -0.084 0.000 0.903 81 G HN 1.415 nan 8.290 nan 0.000 0.575 82 G N -0.819 107.947 108.800 -0.057 0.000 2.583 82 G HA2 -0.052 3.984 3.960 0.126 0.000 0.292 82 G HA3 -0.052 3.984 3.960 0.126 0.000 0.292 82 G C -0.395 174.505 174.900 -0.000 0.000 1.203 82 G CA 1.669 46.755 45.100 -0.023 0.000 0.987 82 G HN 1.549 nan 8.290 nan 0.000 0.554 83 P HA 0.226 nan 4.420 nan 0.000 0.249 83 P C 0.698 177.965 177.300 -0.056 0.000 1.229 83 P CA 0.484 63.574 63.100 -0.017 0.000 0.788 83 P CB 0.009 31.704 31.700 -0.008 0.000 1.072 84 L N 0.386 121.544 121.223 -0.109 0.000 2.334 84 L HA 0.364 4.780 4.340 0.126 0.000 0.277 84 L C 0.280 177.158 176.870 0.014 0.000 1.075 84 L CA -0.633 54.154 54.840 -0.089 0.000 0.804 84 L CB 0.504 42.422 42.059 -0.234 0.000 1.174 84 L HN -0.279 nan 8.230 nan 0.000 0.438 85 D N 2.102 122.557 120.400 0.091 0.000 2.232 85 D HA 0.530 5.246 4.640 0.126 0.000 0.242 85 D C 0.536 176.893 176.300 0.096 0.000 1.093 85 D CA 0.549 54.591 54.000 0.069 0.000 0.845 85 D CB 1.762 42.592 40.800 0.049 0.000 1.124 85 D HN 0.773 nan 8.370 nan 0.000 0.467 86 G N 2.274 111.094 108.800 0.034 0.000 2.681 86 G HA2 -0.169 3.867 3.960 0.126 0.000 0.220 86 G HA3 -0.169 3.867 3.960 0.126 0.000 0.220 86 G C -0.516 174.408 174.900 0.040 0.000 1.353 86 G CA -0.625 44.471 45.100 -0.008 0.000 0.872 86 G HN 0.503 nan 8.290 nan 0.000 0.557 87 T N 0.712 115.233 114.554 -0.055 0.000 2.807 87 T HA 0.628 5.054 4.350 0.126 0.000 0.279 87 T C -1.217 173.391 174.700 -0.153 0.000 0.993 87 T CA -0.077 61.995 62.100 -0.047 0.000 0.970 87 T CB 1.335 70.139 68.868 -0.108 0.000 0.950 87 T HN 0.527 nan 8.240 nan 0.000 0.441 88 Y N 1.611 121.800 120.300 -0.186 0.000 2.350 88 Y HA 0.484 5.109 4.550 0.125 0.000 0.338 88 Y C 0.718 176.497 175.900 -0.202 0.000 0.961 88 Y CA -1.120 56.863 58.100 -0.196 0.000 1.100 88 Y CB 1.316 39.699 38.460 -0.128 0.000 1.179 88 Y HN 0.315 nan 8.280 nan 0.000 0.454 89 R N 2.696 122.992 120.500 -0.340 0.000 2.312 89 R HA 0.350 4.766 4.340 0.126 0.000 0.311 89 R C -0.935 175.250 176.300 -0.191 0.000 1.004 89 R CA -1.182 54.690 56.100 -0.380 0.000 0.902 89 R CB 1.363 31.112 30.300 -0.920 0.000 1.073 89 R HN 0.583 nan 8.270 nan 0.000 0.457 90 L N 4.532 125.721 121.223 -0.055 0.000 2.462 90 L HA 0.057 4.473 4.340 0.126 0.000 0.272 90 L C 0.685 177.494 176.870 -0.102 0.000 1.166 90 L CA 0.896 55.574 54.840 -0.270 0.000 0.880 90 L CB 0.439 42.203 42.059 -0.492 0.000 1.142 90 L HN 0.777 nan 8.230 nan 0.000 0.473 91 I N 2.515 123.090 120.570 0.008 0.000 3.883 91 I HA 0.184 4.430 4.170 0.126 0.000 0.305 91 I C -0.333 175.884 176.117 0.166 0.000 1.247 91 I CA 0.012 61.416 61.300 0.174 0.000 1.350 91 I CB 0.278 38.427 38.000 0.248 0.000 1.194 91 I HN 0.887 nan 8.210 nan 0.000 0.441 92 Q N 0.398 120.261 119.800 0.104 0.000 2.702 92 Q HA 0.388 4.804 4.340 0.126 0.000 0.289 92 Q C -1.248 174.863 176.000 0.185 0.000 0.923 92 Q CA -0.822 55.088 55.803 0.179 0.000 0.787 92 Q CB 1.272 30.048 28.738 0.063 0.000 1.476 92 Q HN 0.155 nan 8.270 nan 0.000 0.402 93 F N -1.259 118.800 119.950 0.182 0.000 2.593 93 F HA 0.937 5.520 4.527 0.094 0.000 0.320 93 F C -0.626 175.179 175.800 0.010 0.000 1.060 93 F CA -0.638 57.366 58.000 0.007 0.000 0.940 93 F CB 1.893 40.855 39.000 -0.065 0.000 1.268 93 F HN 0.881 nan 8.300 nan 0.000 0.475 94 H N -0.914 118.197 119.070 0.069 0.000 2.918 94 H HA 0.610 5.241 4.556 0.124 0.000 0.303 94 H C -2.307 172.813 175.328 -0.347 0.000 1.380 94 H CA -1.236 54.716 56.048 -0.161 0.000 1.134 94 H CB 1.583 31.257 29.762 -0.147 0.000 1.842 94 H HN 0.651 nan 8.280 nan 0.000 0.533 95 F N -0.012 119.814 119.950 -0.207 0.000 2.593 95 F HA 0.469 5.064 4.527 0.113 0.000 0.320 95 F C 0.197 175.972 175.800 -0.040 0.000 1.060 95 F CA -0.683 57.291 58.000 -0.043 0.000 0.940 95 F CB 1.858 40.911 39.000 0.089 0.000 1.268 95 F HN 0.398 nan 8.300 nan 0.000 0.475 96 H N 0.307 119.666 119.070 0.482 0.000 2.538 96 H HA 0.431 5.064 4.556 0.129 0.000 0.353 96 H C -1.344 174.310 175.328 0.543 0.000 1.109 96 H CA -0.888 55.354 56.048 0.323 0.000 1.192 96 H CB 2.152 32.071 29.762 0.262 0.000 1.555 96 H HN 0.842 nan 8.280 nan 0.000 0.518 97 W N 1.075 122.620 121.300 0.409 0.000 2.988 97 W HA 0.644 5.386 4.660 0.137 0.000 0.355 97 W C -0.886 175.846 176.519 0.355 0.000 1.233 97 W CA -1.351 56.203 57.345 0.348 0.000 1.176 97 W CB 0.462 30.158 29.460 0.393 0.000 1.477 97 W HN 0.705 nan 8.180 nan 0.000 0.582 98 G N -0.192 108.923 108.800 0.526 0.000 2.601 98 G HA2 0.426 4.461 3.960 0.126 0.000 0.317 98 G HA3 0.426 4.461 3.960 0.126 0.000 0.317 98 G C 0.276 175.417 174.900 0.402 0.000 1.246 98 G CA -0.405 44.940 45.100 0.408 0.000 1.012 98 G HN 0.943 nan 8.290 nan 0.000 0.494 99 S N -1.414 114.473 115.700 0.312 0.000 2.496 99 S HA 0.287 4.833 4.470 0.126 0.000 0.224 99 S C 0.654 175.362 174.600 0.181 0.000 0.996 99 S CA 0.104 58.447 58.200 0.239 0.000 0.927 99 S CB -0.246 63.072 63.200 0.198 0.000 0.774 99 S HN 0.317 nan 8.310 nan 0.000 0.524 100 L N 0.597 121.921 121.223 0.167 0.000 2.424 100 L HA 0.450 4.866 4.340 0.126 0.000 0.258 100 L C -0.316 176.609 176.870 0.091 0.000 0.995 100 L CA -0.861 54.044 54.840 0.109 0.000 0.821 100 L CB 1.819 43.932 42.059 0.090 0.000 1.383 100 L HN -0.170 nan 8.230 nan 0.000 0.410 101 D N 1.232 121.665 120.400 0.054 0.000 2.310 101 D HA -0.068 4.648 4.640 0.126 0.000 0.212 101 D C 1.663 177.970 176.300 0.012 0.000 0.965 101 D CA 1.144 55.166 54.000 0.037 0.000 0.879 101 D CB 0.161 40.970 40.800 0.016 0.000 0.921 101 D HN 0.800 nan 8.370 nan 0.000 0.510 102 G N -0.057 108.743 108.800 0.000 0.000 3.026 102 G HA2 0.005 4.041 3.960 0.126 0.000 0.208 102 G HA3 0.005 4.041 3.960 0.126 0.000 0.208 102 G C 0.434 175.288 174.900 -0.077 0.000 1.169 102 G CA -0.059 45.016 45.100 -0.042 0.000 0.788 102 G HN 0.337 nan 8.290 nan 0.000 0.533 103 Q N -3.344 116.416 119.800 -0.067 0.000 2.590 103 Q HA 0.599 5.015 4.340 0.126 0.000 0.295 103 Q C 0.112 175.979 176.000 -0.221 0.000 0.973 103 Q CA -0.518 55.153 55.803 -0.221 0.000 0.768 103 Q CB 1.442 30.107 28.738 -0.122 0.000 1.479 103 Q HN 0.405 nan 8.270 nan 0.000 0.419 104 G N 0.466 108.864 108.800 -0.670 0.000 3.211 104 G HA2 -0.176 3.860 3.960 0.126 0.000 0.202 104 G HA3 -0.176 3.860 3.960 0.126 0.000 0.202 104 G C 0.109 174.831 174.900 -0.296 0.000 1.035 104 G CA 0.091 44.951 45.100 -0.400 0.000 0.846 104 G HN 1.116 nan 8.290 nan 0.000 0.464 105 S N 0.418 116.000 115.700 -0.196 0.000 2.600 105 S HA 0.613 5.158 4.470 0.126 0.000 0.265 105 S C 0.846 175.437 174.600 -0.014 0.000 1.325 105 S CA 0.595 58.851 58.200 0.093 0.000 1.002 105 S CB 2.015 65.435 63.200 0.367 0.000 0.921 105 S HN 0.366 nan 8.310 nan 0.000 0.554 106 E N 0.496 120.799 120.200 0.172 0.000 2.094 106 E HA 0.046 4.471 4.350 0.126 0.000 0.193 106 E C -0.113 176.480 176.600 -0.011 0.000 0.950 106 E CA 0.359 56.813 56.400 0.090 0.000 0.842 106 E CB -0.272 29.431 29.700 0.006 0.000 0.816 106 E HN 0.766 nan 8.360 nan 0.000 0.465 107 H N 0.933 120.107 119.070 0.173 0.000 2.771 107 H HA 0.088 4.719 4.556 0.125 0.000 0.364 107 H C 0.133 175.617 175.328 0.260 0.000 1.133 107 H CA 0.605 56.770 56.048 0.196 0.000 1.423 107 H CB 0.725 30.643 29.762 0.261 0.000 1.425 107 H HN 0.061 nan 8.280 nan 0.000 0.606 108 T N -1.002 113.667 114.554 0.193 0.000 2.916 108 T HA 0.635 5.061 4.350 0.126 0.000 0.292 108 T C -0.803 173.872 174.700 -0.042 0.000 1.055 108 T CA -1.031 61.083 62.100 0.023 0.000 1.009 108 T CB 1.312 70.147 68.868 -0.054 0.000 1.118 108 T HN 0.279 nan 8.240 nan 0.000 0.497 109 V N 2.283 122.117 119.914 -0.133 0.000 2.376 109 V HA 0.344 4.540 4.120 0.126 0.000 0.287 109 V C -0.562 175.446 176.094 -0.143 0.000 1.015 109 V CA -0.735 61.460 62.300 -0.175 0.000 0.834 109 V CB 0.903 32.653 31.823 -0.122 0.000 1.001 109 V HN 1.112 nan 8.190 nan 0.000 0.428 110 D N 4.924 125.240 120.400 -0.139 0.000 2.686 110 D HA -0.185 4.530 4.640 0.126 0.000 0.235 110 D C 1.057 177.309 176.300 -0.081 0.000 1.160 110 D CA 0.927 54.878 54.000 -0.082 0.000 0.645 110 D CB -0.426 40.351 40.800 -0.038 0.000 1.039 110 D HN 0.808 nan 8.370 nan 0.000 0.423 111 K N -2.676 117.668 120.400 -0.093 0.000 3.547 111 K HA -0.263 4.133 4.320 0.126 0.000 0.309 111 K C 0.559 177.085 176.600 -0.124 0.000 1.324 111 K CA 1.270 57.503 56.287 -0.089 0.000 0.988 111 K CB -1.428 31.033 32.500 -0.065 0.000 1.261 111 K HN 0.605 nan 8.250 nan 0.000 0.444 112 K N 2.406 122.707 120.400 -0.166 0.000 2.416 112 K HA 0.085 4.481 4.320 0.126 0.000 0.283 112 K C -0.373 176.045 176.600 -0.303 0.000 1.037 112 K CA 0.291 56.422 56.287 -0.260 0.000 0.995 112 K CB 0.454 32.744 32.500 -0.350 0.000 0.938 112 K HN -0.006 nan 8.250 nan 0.000 0.475 113 K N 3.492 123.709 120.400 -0.305 0.000 2.156 113 K HA 0.187 4.583 4.320 0.126 0.000 0.271 113 K C -0.899 175.496 176.600 -0.341 0.000 0.995 113 K CA -0.603 55.515 56.287 -0.282 0.000 0.890 113 K CB 0.863 33.187 32.500 -0.293 0.000 1.073 113 K HN 0.377 nan 8.250 nan 0.000 0.454 114 Y N -0.023 120.160 120.300 -0.195 0.000 2.458 114 Y HA 0.200 4.827 4.550 0.127 0.000 0.322 114 Y C 1.400 177.283 175.900 -0.029 0.000 1.259 114 Y CA -0.235 57.809 58.100 -0.092 0.000 1.302 114 Y CB 1.003 39.451 38.460 -0.020 0.000 1.314 114 Y HN 0.726 nan 8.280 nan 0.000 0.509 115 A N 0.684 123.628 122.820 0.206 0.000 2.015 115 A HA 0.361 4.757 4.320 0.126 0.000 0.219 115 A C 0.794 178.521 177.584 0.239 0.000 1.163 115 A CA 1.617 53.746 52.037 0.153 0.000 0.646 115 A CB -0.561 18.509 19.000 0.118 0.000 0.806 115 A HN 0.763 nan 8.150 nan 0.000 0.448 116 A N -1.763 121.249 122.820 0.321 0.000 2.564 116 A HA 0.666 5.062 4.320 0.126 0.000 0.291 116 A C -1.064 176.785 177.584 0.442 0.000 1.102 116 A CA -0.198 52.099 52.037 0.433 0.000 0.660 116 A CB 0.680 19.990 19.000 0.517 0.000 1.283 116 A HN 0.220 nan 8.150 nan 0.000 0.430 117 E N -0.078 120.391 120.200 0.448 0.000 2.291 117 E HA 0.495 4.920 4.350 0.126 0.000 0.276 117 E C -1.999 174.674 176.600 0.121 0.000 0.896 117 E CA -0.651 55.910 56.400 0.267 0.000 0.774 117 E CB 1.734 31.562 29.700 0.214 0.000 1.227 117 E HN 0.788 nan 8.360 nan 0.000 0.413 118 L N 4.793 126.008 121.223 -0.014 0.000 2.276 118 L HA 0.390 4.806 4.340 0.126 0.000 0.286 118 L C -1.386 175.372 176.870 -0.188 0.000 1.061 118 L CA 0.034 54.646 54.840 -0.381 0.000 0.807 118 L CB 0.737 42.565 42.059 -0.384 0.000 1.177 118 L HN 0.615 nan 8.230 nan 0.000 0.429 119 H N 5.743 124.631 119.070 -0.303 0.000 2.595 119 H HA 0.439 5.071 4.556 0.126 0.000 0.313 119 H C -0.958 174.251 175.328 -0.199 0.000 1.023 119 H CA -0.841 55.096 56.048 -0.184 0.000 1.218 119 H CB 1.230 30.875 29.762 -0.195 0.000 1.403 119 H HN 0.507 nan 8.280 nan 0.000 0.477 120 L N 4.761 126.031 121.223 0.078 0.000 2.255 120 L HA 0.258 4.673 4.340 0.126 0.000 0.289 120 L C -0.457 176.385 176.870 -0.047 0.000 1.046 120 L CA -0.691 54.172 54.840 0.038 0.000 0.816 120 L CB 1.058 43.198 42.059 0.136 0.000 1.197 120 L HN 0.370 nan 8.230 nan 0.000 0.427 121 V N 2.913 122.753 119.914 -0.123 0.000 2.407 121 V HA 0.360 4.556 4.120 0.126 0.000 0.278 121 V C -0.491 175.500 176.094 -0.171 0.000 1.037 121 V CA -0.628 61.662 62.300 -0.017 0.000 0.900 121 V CB 0.873 32.795 31.823 0.165 0.000 0.983 121 V HN 0.627 nan 8.190 nan 0.000 0.459 122 H N 3.498 122.665 119.070 0.163 0.000 2.690 122 H HA 0.648 5.280 4.556 0.128 0.000 0.368 122 H C -0.748 174.809 175.328 0.383 0.000 1.150 122 H CA -0.696 55.469 56.048 0.194 0.000 1.174 122 H CB 1.593 31.416 29.762 0.102 0.000 1.684 122 H HN 0.780 nan 8.280 nan 0.000 0.538 123 W N 1.168 122.693 121.300 0.375 0.000 2.761 123 W HA 0.444 5.178 4.660 0.123 0.000 0.340 123 W C -0.745 175.779 176.519 0.009 0.000 1.072 123 W CA -0.911 56.589 57.345 0.259 0.000 1.215 123 W CB 0.985 30.604 29.460 0.265 0.000 1.420 123 W HN 0.445 nan 8.180 nan 0.000 0.519 124 N N 2.916 121.588 118.700 -0.047 0.000 2.431 124 N HA 0.028 4.844 4.740 0.126 0.000 0.265 124 N C 0.525 175.939 175.510 -0.160 0.000 1.184 124 N CA 0.470 53.137 53.050 -0.637 0.000 0.943 124 N CB 0.944 39.063 38.487 -0.614 0.000 1.080 124 N HN 0.528 nan 8.380 nan 0.000 0.477 128 Y N 1.263 121.611 120.300 0.080 0.000 2.458 128 Y HA 0.391 5.017 4.550 0.125 0.000 0.256 128 Y C 1.704 177.647 175.900 0.073 0.000 1.159 128 Y CA 0.404 58.539 58.100 0.058 0.000 1.261 128 Y CB 1.201 39.676 38.460 0.025 0.000 1.119 128 Y HN 0.439 nan 8.280 nan 0.000 0.524 129 G N 0.703 109.682 108.800 0.298 0.000 2.458 129 G HA2 -0.348 3.688 3.960 0.126 0.000 0.237 129 G HA3 -0.348 3.688 3.960 0.126 0.000 0.237 129 G C -0.035 174.877 174.900 0.020 0.000 1.113 129 G CA 0.752 45.982 45.100 0.216 0.000 0.655 129 G HN 0.517 nan 8.290 nan 0.000 0.513 130 D N -2.090 118.127 120.400 -0.305 0.000 2.615 130 D HA 0.560 5.276 4.640 0.126 0.000 0.267 130 D C 0.529 176.271 176.300 -0.929 0.000 1.236 130 D CA -0.314 53.186 54.000 -0.833 0.000 0.839 130 D CB -0.024 40.557 40.800 -0.364 0.000 1.380 130 D HN 0.259 nan 8.370 nan 0.000 0.433 131 F N 0.993 120.191 119.950 -1.253 0.000 2.134 131 F HA 0.106 4.711 4.527 0.131 0.000 0.299 131 F C 2.111 177.711 175.800 -0.333 0.000 1.097 131 F CA 2.319 59.859 58.000 -0.768 0.000 1.264 131 F CB -0.349 38.281 39.000 -0.615 0.000 1.001 131 F HN 0.516 nan 8.300 nan 0.000 0.479 132 G N 0.318 109.004 108.800 -0.190 0.000 2.432 132 G HA2 -0.213 3.823 3.960 0.126 0.000 0.219 132 G HA3 -0.213 3.823 3.960 0.126 0.000 0.219 132 G C 1.781 176.538 174.900 -0.239 0.000 1.135 132 G CA 0.542 45.533 45.100 -0.181 0.000 0.767 132 G HN 0.208 nan 8.290 nan 0.000 0.550 133 K N 0.616 120.885 120.400 -0.219 0.000 2.116 133 K HA 0.141 4.537 4.320 0.126 0.000 0.203 133 K C 2.896 179.330 176.600 -0.276 0.000 1.052 133 K CA 0.920 57.093 56.287 -0.190 0.000 0.952 133 K CB -0.330 32.111 32.500 -0.099 0.000 0.729 133 K HN 0.251 nan 8.250 nan 0.000 0.446 134 A N 1.487 124.152 122.820 -0.259 0.000 1.933 134 A HA -0.123 4.273 4.320 0.126 0.000 0.218 134 A C 2.215 179.597 177.584 -0.337 0.000 1.175 134 A CA 1.759 53.660 52.037 -0.226 0.000 0.628 134 A CB -0.716 18.313 19.000 0.049 0.000 0.814 134 A HN 0.173 nan 8.150 nan 0.000 0.444 135 V N -2.540 117.108 119.914 -0.444 0.000 3.078 135 V HA -0.159 4.036 4.120 0.126 0.000 0.265 135 V C 1.504 177.442 176.094 -0.260 0.000 1.122 135 V CA 1.827 63.897 62.300 -0.383 0.000 1.141 135 V CB -1.090 30.449 31.823 -0.472 0.000 0.735 135 V HN 0.635 nan 8.190 nan 0.000 0.498 136 Q N 0.267 119.904 119.800 -0.272 0.000 2.320 136 Q HA 0.210 4.626 4.340 0.126 0.000 0.201 136 Q C -0.095 175.761 176.000 -0.240 0.000 0.910 136 Q CA 0.109 55.783 55.803 -0.215 0.000 0.946 136 Q CB 0.247 28.873 28.738 -0.188 0.000 1.062 136 Q HN 0.661 nan 8.270 nan 0.000 0.503 137 Q N -0.061 119.553 119.800 -0.311 0.000 2.365 137 Q HA 0.236 4.652 4.340 0.126 0.000 0.269 137 Q C -2.081 173.830 176.000 -0.147 0.000 1.061 137 Q CA -2.354 53.252 55.803 -0.329 0.000 0.816 137 Q CB 1.314 29.596 28.738 -0.760 0.000 1.325 137 Q HN -0.122 nan 8.270 nan 0.000 0.446 138 P HA -0.103 nan 4.420 nan 0.000 0.223 138 P C 0.111 177.437 177.300 0.045 0.000 1.151 138 P CA 1.187 64.286 63.100 -0.001 0.000 0.787 138 P CB 0.335 32.047 31.700 0.020 0.000 0.788 139 D N -1.742 118.719 120.400 0.102 0.000 2.670 139 D HA 0.155 4.870 4.640 0.126 0.000 0.255 139 D C 1.530 178.021 176.300 0.319 0.000 1.286 139 D CA -0.468 53.654 54.000 0.203 0.000 0.830 139 D CB -0.919 40.021 40.800 0.233 0.000 1.065 139 D HN 0.009 nan 8.370 nan 0.000 0.486 140 G N 0.194 109.104 108.800 0.183 0.000 2.430 140 G HA2 0.119 4.155 3.960 0.126 0.000 0.216 140 G HA3 0.119 4.155 3.960 0.126 0.000 0.216 140 G C 0.618 175.695 174.900 0.296 0.000 1.146 140 G CA 0.272 45.492 45.100 0.199 0.000 0.793 140 G HN 0.284 nan 8.290 nan 0.000 0.537 141 L N -0.197 121.178 121.223 0.253 0.000 2.341 141 L HA 0.740 5.156 4.340 0.126 0.000 0.267 141 L C -0.652 176.295 176.870 0.127 0.000 1.009 141 L CA -1.139 53.860 54.840 0.264 0.000 0.819 141 L CB 2.439 44.547 42.059 0.081 0.000 1.323 141 L HN 0.037 nan 8.230 nan 0.000 0.425 142 A N 2.006 124.844 122.820 0.029 0.000 2.335 142 A HA 0.744 5.140 4.320 0.126 0.000 0.304 142 A C -1.059 176.396 177.584 -0.215 0.000 1.118 142 A CA -0.450 51.374 52.037 -0.355 0.000 0.757 142 A CB 1.562 20.085 19.000 -0.796 0.000 1.188 142 A HN 0.346 nan 8.150 nan 0.000 0.460 143 V N 3.479 123.087 119.914 -0.511 0.000 2.409 143 V HA 0.353 4.549 4.120 0.126 0.000 0.291 143 V C -0.490 175.419 176.094 -0.307 0.000 1.020 143 V CA -0.511 61.493 62.300 -0.493 0.000 0.848 143 V CB 1.307 32.445 31.823 -1.142 0.000 0.990 143 V HN 0.814 nan 8.190 nan 0.000 0.430 144 L N 5.340 126.548 121.223 -0.025 0.000 2.278 144 L HA 0.772 5.188 4.340 0.126 0.000 0.287 144 L C 0.598 177.550 176.870 0.137 0.000 1.072 144 L CA 0.462 55.315 54.840 0.023 0.000 0.819 144 L CB 0.720 42.803 42.059 0.040 0.000 1.176 144 L HN 0.699 nan 8.230 nan 0.000 0.435 145 G N 6.425 115.336 108.800 0.185 0.000 2.379 145 G HA2 0.648 4.684 3.960 0.126 0.000 0.327 145 G HA3 0.648 4.684 3.960 0.126 0.000 0.327 145 G C -0.951 173.911 174.900 -0.064 0.000 1.145 145 G CA -0.460 44.781 45.100 0.235 0.000 0.905 145 G HN 0.603 nan 8.290 nan 0.000 0.466 146 I N 1.621 122.125 120.570 -0.111 0.000 2.478 146 I HA 0.288 4.534 4.170 0.126 0.000 0.287 146 I C -0.853 175.167 176.117 -0.162 0.000 1.042 146 I CA -0.653 60.553 61.300 -0.155 0.000 1.067 146 I CB 2.080 40.059 38.000 -0.034 0.000 1.233 146 I HN 0.246 nan 8.210 nan 0.000 0.431 147 F N 5.837 125.751 119.950 -0.059 0.000 2.418 147 F HA 0.359 4.962 4.527 0.126 0.000 0.341 147 F C -0.003 175.745 175.800 -0.087 0.000 1.120 147 F CA -0.333 57.546 58.000 -0.202 0.000 1.232 147 F CB 0.544 39.030 39.000 -0.856 0.000 1.175 147 F HN 0.152 nan 8.300 nan 0.000 0.569 148 L N 3.378 124.754 121.223 0.254 0.000 2.322 148 L HA 0.436 4.852 4.340 0.126 0.000 0.281 148 L C -0.248 176.787 176.870 0.275 0.000 1.014 148 L CA -0.784 54.196 54.840 0.232 0.000 0.815 148 L CB 1.579 43.786 42.059 0.247 0.000 1.247 148 L HN 0.582 nan 8.230 nan 0.000 0.421 149 K N 1.860 122.398 120.400 0.228 0.000 2.281 149 K HA 0.800 5.196 4.320 0.126 0.000 0.242 149 K C -1.148 175.512 176.600 0.100 0.000 0.971 149 K CA -0.908 55.508 56.287 0.214 0.000 0.834 149 K CB 2.026 34.670 32.500 0.240 0.000 1.181 149 K HN 0.166 nan 8.250 nan 0.000 0.435 150 V N 1.802 121.753 119.914 0.062 0.000 2.406 150 V HA 0.471 4.667 4.120 0.126 0.000 0.272 150 V C 0.500 176.604 176.094 0.016 0.000 1.043 150 V CA 0.611 62.920 62.300 0.015 0.000 0.915 150 V CB 0.381 32.201 31.823 -0.004 0.000 0.988 150 V HN 1.115 nan 8.190 nan 0.000 0.466 151 G N 3.692 112.497 108.800 0.008 0.000 3.331 151 G HA2 0.252 4.287 3.960 0.126 0.000 0.153 151 G HA3 0.252 4.287 3.960 0.126 0.000 0.153 151 G C -0.001 174.900 174.900 0.001 0.000 1.216 151 G CA 0.320 45.425 45.100 0.008 0.000 1.426 151 G HN 0.800 nan 8.290 nan 0.000 0.705 152 S N 0.624 116.328 115.700 0.008 0.000 2.593 152 S HA 0.650 5.196 4.470 0.126 0.000 0.269 152 S C 0.571 175.173 174.600 0.003 0.000 1.334 152 S CA 0.447 58.651 58.200 0.005 0.000 1.015 152 S CB 1.283 64.489 63.200 0.011 0.000 0.912 152 S HN 1.725 nan 8.310 nan 0.000 0.541 153 A N 1.063 123.883 122.820 -0.001 0.000 2.386 153 A HA 0.478 4.873 4.320 0.126 0.000 0.248 153 A C 0.252 177.847 177.584 0.018 0.000 1.082 153 A CA -0.459 51.577 52.037 -0.002 0.000 0.789 153 A CB -0.035 18.964 19.000 -0.002 0.000 1.025 153 A HN 0.801 nan 8.150 nan 0.000 0.490 154 K N 2.402 122.819 120.400 0.027 0.000 2.292 154 K HA 0.443 4.839 4.320 0.126 0.000 0.270 154 K C -2.275 174.369 176.600 0.073 0.000 1.062 154 K CA -2.079 54.242 56.287 0.058 0.000 0.916 154 K CB 1.054 33.603 32.500 0.081 0.000 1.166 154 K HN 0.282 nan 8.250 nan 0.000 0.458 155 P HA -0.114 nan 4.420 nan 0.000 0.216 155 P C 0.867 178.233 177.300 0.110 0.000 1.150 155 P CA 1.115 64.257 63.100 0.070 0.000 0.837 155 P CB 0.268 31.998 31.700 0.049 0.000 0.786 156 G N -0.800 108.073 108.800 0.121 0.000 2.625 156 G HA2 -0.171 3.865 3.960 0.126 0.000 0.214 156 G HA3 -0.171 3.865 3.960 0.126 0.000 0.214 156 G C 1.246 176.352 174.900 0.343 0.000 1.132 156 G CA 0.123 45.326 45.100 0.172 0.000 0.782 156 G HN 0.235 nan 8.290 nan 0.000 0.538 157 L N -0.310 121.085 121.223 0.286 0.000 2.477 157 L HA 0.297 4.712 4.340 0.126 0.000 0.220 157 L C 2.443 179.468 176.870 0.259 0.000 1.106 157 L CA 0.939 55.974 54.840 0.326 0.000 0.851 157 L CB 0.116 42.309 42.059 0.223 0.000 0.994 157 L HN 0.177 nan 8.230 nan 0.000 0.462 158 Q N 0.384 120.306 119.800 0.203 0.000 2.124 158 Q HA -0.248 4.168 4.340 0.126 0.000 0.202 158 Q C 2.216 178.315 176.000 0.165 0.000 0.977 158 Q CA 1.880 57.763 55.803 0.134 0.000 0.850 158 Q CB -0.198 28.598 28.738 0.097 0.000 0.901 158 Q HN 0.521 nan 8.270 nan 0.000 0.429 159 K N -0.990 119.574 120.400 0.274 0.000 2.147 159 K HA -0.096 4.300 4.320 0.126 0.000 0.205 159 K C 1.720 178.519 176.600 0.330 0.000 1.049 159 K CA 1.220 57.694 56.287 0.311 0.000 0.936 159 K CB 0.047 32.794 32.500 0.412 0.000 0.722 159 K HN 0.130 nan 8.250 nan 0.000 0.446 160 V N 0.601 120.663 119.914 0.247 0.000 2.261 160 V HA -0.235 3.961 4.120 0.126 0.000 0.246 160 V C 2.294 178.265 176.094 -0.206 0.000 1.047 160 V CA 1.576 63.826 62.300 -0.083 0.000 1.015 160 V CB -0.253 31.545 31.823 -0.042 0.000 0.642 160 V HN 0.152 nan 8.190 nan 0.000 0.446 161 V N 0.265 120.137 119.914 -0.070 0.000 2.380 161 V HA -0.285 3.911 4.120 0.126 0.000 0.251 161 V C 2.139 178.162 176.094 -0.119 0.000 1.063 161 V CA 2.262 64.499 62.300 -0.105 0.000 1.055 161 V CB -0.656 31.151 31.823 -0.027 0.000 0.657 161 V HN 0.581 nan 8.190 nan 0.000 0.455 162 D N -0.968 119.405 120.400 -0.044 0.000 2.347 162 D HA -0.037 4.679 4.640 0.126 0.000 0.215 162 D C 1.798 178.069 176.300 -0.047 0.000 0.976 162 D CA 0.681 54.664 54.000 -0.028 0.000 0.884 162 D CB 0.480 41.294 40.800 0.023 0.000 0.915 162 D HN 0.359 nan 8.370 nan 0.000 0.526 163 V N 0.525 120.386 119.914 -0.088 0.000 3.608 163 V HA 0.027 4.223 4.120 0.126 0.000 0.269 163 V C 2.017 177.979 176.094 -0.220 0.000 1.245 163 V CA 0.312 62.542 62.300 -0.117 0.000 1.138 163 V CB -0.078 31.682 31.823 -0.105 0.000 0.841 163 V HN 0.128 nan 8.190 nan 0.000 0.451 164 L N 0.914 121.962 121.223 -0.292 0.000 2.191 164 L HA -0.143 4.273 4.340 0.126 0.000 0.212 164 L C 2.180 178.932 176.870 -0.197 0.000 1.103 164 L CA 1.820 56.458 54.840 -0.336 0.000 0.769 164 L CB -0.740 41.072 42.059 -0.411 0.000 0.908 164 L HN 0.523 nan 8.230 nan 0.000 0.438 165 D N -1.148 119.170 120.400 -0.137 0.000 2.310 165 D HA -0.169 4.547 4.640 0.126 0.000 0.212 165 D C 1.956 178.210 176.300 -0.078 0.000 0.965 165 D CA 1.117 55.063 54.000 -0.090 0.000 0.879 165 D CB -0.270 40.492 40.800 -0.064 0.000 0.921 165 D HN 0.326 nan 8.370 nan 0.000 0.510 166 S N 0.052 115.698 115.700 -0.090 0.000 2.575 166 S HA 0.067 4.613 4.470 0.126 0.000 0.215 166 S C 1.156 175.711 174.600 -0.076 0.000 0.966 166 S CA -0.381 57.778 58.200 -0.069 0.000 0.911 166 S CB -0.766 62.400 63.200 -0.057 0.000 0.780 166 S HN 0.539 nan 8.310 nan 0.000 0.514 167 I N -2.106 118.403 120.570 -0.102 0.000 2.979 167 I HA 0.513 4.759 4.170 0.126 0.000 0.337 167 I C 0.913 176.987 176.117 -0.073 0.000 1.453 167 I CA -0.765 60.481 61.300 -0.090 0.000 0.891 167 I CB 0.526 38.454 38.000 -0.119 0.000 1.887 167 I HN -0.053 nan 8.210 nan 0.000 0.546 168 K N 1.720 122.085 120.400 -0.059 0.000 2.057 168 K HA -0.048 4.347 4.320 0.126 0.000 0.207 168 K C 0.706 177.293 176.600 -0.022 0.000 1.049 168 K CA 1.925 58.186 56.287 -0.044 0.000 0.931 168 K CB 0.093 32.572 32.500 -0.034 0.000 0.714 168 K HN 0.696 nan 8.250 nan 0.000 0.440 169 T N -1.282 113.261 114.554 -0.019 0.000 2.918 169 T HA 0.239 4.665 4.350 0.126 0.000 0.286 169 T C -0.666 174.027 174.700 -0.011 0.000 1.026 169 T CA -1.074 61.022 62.100 -0.008 0.000 1.031 169 T CB 1.874 70.738 68.868 -0.007 0.000 1.046 169 T HN 0.104 nan 8.240 nan 0.000 0.479 170 K N 0.550 120.945 120.400 -0.009 0.000 2.511 170 K HA 0.208 4.604 4.320 0.126 0.000 0.277 170 K C 1.449 178.030 176.600 -0.033 0.000 1.025 170 K CA 1.590 57.859 56.287 -0.029 0.000 1.112 170 K CB -0.837 31.634 32.500 -0.048 0.000 0.859 170 K HN 1.162 nan 8.250 nan 0.000 0.485 171 G N 3.153 111.932 108.800 -0.035 0.000 2.195 171 G HA2 -0.254 3.782 3.960 0.126 0.000 0.246 171 G HA3 -0.254 3.782 3.960 0.126 0.000 0.246 171 G C -0.262 174.622 174.900 -0.027 0.000 0.984 171 G CA 0.081 45.163 45.100 -0.030 0.000 0.633 171 G HN 0.589 nan 8.290 nan 0.000 0.525 172 K N 1.333 121.717 120.400 -0.027 0.000 2.218 172 K HA 0.545 4.940 4.320 0.126 0.000 0.276 172 K C 0.373 176.950 176.600 -0.038 0.000 1.022 172 K CA 0.583 56.851 56.287 -0.031 0.000 0.946 172 K CB 1.303 33.782 32.500 -0.034 0.000 1.000 172 K HN 0.541 nan 8.250 nan 0.000 0.468 173 S N 0.155 115.832 115.700 -0.038 0.000 2.661 173 S HA 0.862 5.408 4.470 0.126 0.000 0.285 173 S C -1.186 173.389 174.600 -0.042 0.000 1.138 173 S CA -1.029 57.143 58.200 -0.047 0.000 0.855 173 S CB 2.161 65.338 63.200 -0.038 0.000 1.136 173 S HN 0.668 nan 8.310 nan 0.000 0.484 174 A N 0.636 123.429 122.820 -0.045 0.000 2.594 174 A HA 0.682 5.078 4.320 0.126 0.000 0.295 174 A C -1.602 175.994 177.584 0.020 0.000 1.071 174 A CA -0.871 51.156 52.037 -0.017 0.000 0.685 174 A CB 0.810 19.795 19.000 -0.025 0.000 1.285 174 A HN 0.767 nan 8.150 nan 0.000 0.405 175 D N 0.364 120.786 120.400 0.037 0.000 2.488 175 D HA 0.320 5.036 4.640 0.126 0.000 0.238 175 D C -1.048 175.347 176.300 0.159 0.000 1.138 175 D CA 1.403 55.438 54.000 0.058 0.000 0.873 175 D CB 0.363 41.181 40.800 0.029 0.000 1.183 175 D HN 0.342 nan 8.370 nan 0.000 0.458 176 F N 1.758 121.659 119.950 -0.081 0.000 2.872 176 F HA 0.096 4.777 4.527 0.257 0.000 0.363 176 F C -0.240 175.515 175.800 -0.075 0.000 1.357 176 F CA -0.551 57.397 58.000 -0.086 0.000 1.174 176 F CB 0.457 39.370 39.000 -0.145 0.000 1.860 176 F HN 0.126 nan 8.300 nan 0.000 0.615 177 T N -1.163 113.270 114.554 -0.201 0.000 2.927 177 T HA 0.363 4.789 4.350 0.126 0.000 0.281 177 T C 0.451 175.023 174.700 -0.214 0.000 0.998 177 T CA -0.269 61.731 62.100 -0.166 0.000 1.019 177 T CB 1.329 70.146 68.868 -0.085 0.000 1.061 177 T HN 0.476 nan 8.240 nan 0.000 0.518 178 N N -1.396 117.238 118.700 -0.111 0.000 2.714 178 N HA -0.186 4.630 4.740 0.126 0.000 0.250 178 N C -0.915 174.553 175.510 -0.071 0.000 1.117 178 N CA 0.529 53.537 53.050 -0.071 0.000 0.719 178 N CB -1.784 36.661 38.487 -0.071 0.000 1.081 178 N HN 0.654 nan 8.380 nan 0.000 0.557 179 F N 1.607 121.432 119.950 -0.209 0.000 2.438 179 F HA 0.275 4.744 4.527 -0.097 0.000 0.356 179 F C 0.381 176.265 175.800 0.139 0.000 1.099 179 F CA -0.790 57.159 58.000 -0.086 0.000 1.185 179 F CB 0.649 39.579 39.000 -0.117 0.000 1.115 179 F HN -0.031 nan 8.300 nan 0.000 0.526 180 D N 8.743 128.660 120.400 -0.806 0.000 2.412 180 D HA 0.256 4.972 4.640 0.126 0.000 0.224 180 D C -1.832 174.155 176.300 -0.521 0.000 1.093 180 D CA -2.384 51.359 54.000 -0.428 0.000 0.850 180 D CB 1.614 42.252 40.800 -0.271 0.000 1.046 180 D HN 0.295 nan 8.370 nan 0.000 0.507 181 P HA -0.025 nan 4.420 nan 0.000 0.237 181 P C 1.026 178.377 177.300 0.085 0.000 1.178 181 P CA 0.249 63.381 63.100 0.054 0.000 0.766 181 P CB 0.438 32.136 31.700 -0.003 0.000 0.876 182 R N -0.028 120.526 120.500 0.089 0.000 2.152 182 R HA -0.029 4.386 4.340 0.126 0.000 0.232 182 R C 2.403 178.726 176.300 0.038 0.000 1.117 182 R CA 1.333 57.497 56.100 0.107 0.000 0.981 182 R CB -1.034 29.305 30.300 0.065 0.000 0.870 182 R HN 0.230 nan 8.270 nan 0.000 0.451 183 G N 0.164 108.953 108.800 -0.019 0.000 2.776 183 G HA2 -0.083 3.953 3.960 0.126 0.000 0.209 183 G HA3 -0.083 3.953 3.960 0.126 0.000 0.209 183 G C 1.066 176.015 174.900 0.082 0.000 1.145 183 G CA 0.113 45.219 45.100 0.010 0.000 0.791 183 G HN 0.185 nan 8.290 nan 0.000 0.530 184 L N -0.174 121.105 121.223 0.093 0.000 2.693 184 L HA 0.399 4.815 4.340 0.126 0.000 0.235 184 L C 0.302 177.216 176.870 0.074 0.000 1.127 184 L CA -0.131 54.776 54.840 0.111 0.000 0.914 184 L CB 0.195 42.295 42.059 0.070 0.000 1.193 184 L HN 0.057 nan 8.230 nan 0.000 0.502 185 L N 1.381 122.638 121.223 0.056 0.000 2.325 185 L HA 0.443 4.859 4.340 0.126 0.000 0.279 185 L C -1.965 174.917 176.870 0.019 0.000 1.054 185 L CA -1.848 53.010 54.840 0.030 0.000 0.804 185 L CB 0.876 42.940 42.059 0.008 0.000 1.200 185 L HN -0.164 nan 8.230 nan 0.000 0.436 186 P HA 0.157 nan 4.420 nan 0.000 0.277 186 P C 0.016 177.306 177.300 -0.016 0.000 1.271 186 P CA -0.444 62.657 63.100 0.002 0.000 0.795 186 P CB 1.090 32.789 31.700 -0.001 0.000 1.101 187 E N -0.654 119.534 120.200 -0.020 0.000 2.077 187 E HA -0.071 4.355 4.350 0.126 0.000 0.193 187 E C 0.763 177.335 176.600 -0.045 0.000 0.989 187 E CA 1.055 57.437 56.400 -0.030 0.000 0.800 187 E CB -0.143 29.539 29.700 -0.030 0.000 0.746 187 E HN 0.304 nan 8.360 nan 0.000 0.452 188 S N -0.255 115.410 115.700 -0.059 0.000 2.554 188 S HA 0.254 4.800 4.470 0.126 0.000 0.278 188 S C 0.398 174.953 174.600 -0.074 0.000 1.242 188 S CA -0.488 57.663 58.200 -0.082 0.000 1.051 188 S CB 0.645 63.768 63.200 -0.127 0.000 0.986 188 S HN 0.136 nan 8.310 nan 0.000 0.502 189 L N 2.823 124.011 121.223 -0.058 0.000 2.818 189 L HA 0.286 4.701 4.340 0.126 0.000 0.243 189 L C -0.209 176.693 176.870 0.053 0.000 1.185 189 L CA -0.291 54.540 54.840 -0.014 0.000 0.988 189 L CB -0.004 42.049 42.059 -0.010 0.000 1.292 189 L HN 0.511 nan 8.230 nan 0.000 0.519 190 D N 1.601 121.956 120.400 -0.076 0.000 2.533 190 D HA 0.092 4.807 4.640 0.126 0.000 0.236 190 D C -0.413 175.799 176.300 -0.147 0.000 1.137 190 D CA 0.946 54.828 54.000 -0.196 0.000 0.867 190 D CB 0.400 40.837 40.800 -0.606 0.000 1.170 190 D HN 0.166 nan 8.370 nan 0.000 0.474 191 Y N -0.699 119.554 120.300 -0.077 0.000 2.625 191 Y HA 0.645 5.271 4.550 0.127 0.000 0.338 191 Y C -1.294 174.565 175.900 -0.068 0.000 1.123 191 Y CA -1.500 56.541 58.100 -0.097 0.000 1.046 191 Y CB 1.064 39.518 38.460 -0.011 0.000 1.299 191 Y HN 0.206 nan 8.280 nan 0.000 0.464 192 W N 0.954 122.510 121.300 0.428 0.000 2.627 192 W HA 0.625 5.360 4.660 0.125 0.000 0.339 192 W C -0.692 176.079 176.519 0.420 0.000 1.058 192 W CA -0.730 56.808 57.345 0.322 0.000 1.223 192 W CB 2.288 31.904 29.460 0.261 0.000 1.389 192 W HN 0.717 nan 8.180 nan 0.000 0.541 193 T N 2.546 117.454 114.554 0.591 0.000 2.916 193 T HA 0.669 5.095 4.350 0.126 0.000 0.305 193 T C -1.703 173.266 174.700 0.449 0.000 1.119 193 T CA -0.223 62.150 62.100 0.454 0.000 1.008 193 T CB 1.415 70.497 68.868 0.356 0.000 1.129 193 T HN 0.323 nan 8.240 nan 0.000 0.480 194 Y N 1.735 122.177 120.300 0.236 0.000 2.641 194 Y HA 0.758 5.384 4.550 0.126 0.000 0.333 194 Y C -3.290 172.744 175.900 0.222 0.000 1.174 194 Y CA -2.551 55.666 58.100 0.195 0.000 1.057 194 Y CB 0.620 39.182 38.460 0.170 0.000 1.322 194 Y HN 0.399 nan 8.280 nan 0.000 0.457 195 P HA 0.524 nan 4.420 nan 0.000 0.287 195 P C -0.445 176.937 177.300 0.138 0.000 1.281 195 P CA 0.399 63.532 63.100 0.055 0.000 0.781 195 P CB 1.905 33.673 31.700 0.115 0.000 0.903 196 G N 1.681 110.551 108.800 0.117 0.000 2.933 196 G HA2 0.636 4.672 3.960 0.126 0.000 0.203 196 G HA3 0.636 4.672 3.960 0.126 0.000 0.203 196 G C -1.017 174.053 174.900 0.284 0.000 1.170 196 G CA -0.335 44.952 45.100 0.310 0.000 0.880 196 G HN 0.658 nan 8.290 nan 0.000 0.573 197 S N -1.363 114.581 115.700 0.406 0.000 2.697 197 S HA 0.705 5.251 4.470 0.126 0.000 0.289 197 S C -0.484 174.345 174.600 0.382 0.000 1.149 197 S CA -0.750 57.619 58.200 0.282 0.000 0.850 197 S CB 1.053 64.365 63.200 0.186 0.000 1.151 197 S HN 0.673 nan 8.310 nan 0.000 0.491 198 L N 1.677 123.018 121.223 0.197 0.000 2.514 198 L HA 0.203 4.618 4.340 0.126 0.000 0.280 198 L C 1.780 178.773 176.870 0.206 0.000 1.223 198 L CA 0.200 55.158 54.840 0.196 0.000 0.864 198 L CB 0.311 42.398 42.059 0.047 0.000 1.118 198 L HN 1.080 nan 8.230 nan 0.000 0.494 199 T N -3.262 111.458 114.554 0.277 0.000 3.086 199 T HA 0.077 4.503 4.350 0.126 0.000 0.250 199 T C 0.556 175.355 174.700 0.165 0.000 1.074 199 T CA 0.156 62.392 62.100 0.228 0.000 0.988 199 T CB -0.262 68.745 68.868 0.232 0.000 0.988 199 T HN 0.750 nan 8.240 nan 0.000 0.530 200 T N -1.143 113.359 114.554 -0.086 0.000 2.916 200 T HA 0.648 5.074 4.350 0.126 0.000 0.292 200 T C -3.367 170.718 174.700 -1.025 0.000 1.064 200 T CA -2.519 59.163 62.100 -0.696 0.000 1.011 200 T CB 1.614 70.124 68.868 -0.596 0.000 1.152 200 T HN -0.230 nan 8.240 nan 0.000 0.510 201 P HA 0.125 nan 4.420 nan 0.000 0.264 201 P C -1.771 174.877 177.300 -1.086 0.000 1.179 201 P CA -0.947 61.039 63.100 -1.858 0.000 0.763 201 P CB 0.029 29.975 31.700 -2.924 0.000 0.806 202 P HA 0.104 nan 4.420 nan 0.000 0.253 202 P C 0.235 177.286 177.300 -0.414 0.000 1.260 202 P CA 0.178 62.854 63.100 -0.705 0.000 0.800 202 P CB -0.024 31.556 31.700 -0.200 0.000 1.162 203 L N -2.948 118.057 121.223 -0.364 0.000 4.232 203 L HA -0.208 4.208 4.340 0.126 0.000 0.415 203 L C 0.358 177.203 176.870 -0.043 0.000 1.168 203 L CA 0.043 54.787 54.840 -0.160 0.000 0.966 203 L CB -2.261 39.729 42.059 -0.114 0.000 2.052 203 L HN 0.078 nan 8.230 nan 0.000 0.887 204 L N 0.860 122.049 121.223 -0.058 0.000 2.485 204 L HA -0.005 4.411 4.340 0.126 0.000 0.275 204 L C 1.251 178.125 176.870 0.005 0.000 1.207 204 L CA 0.516 55.339 54.840 -0.029 0.000 0.855 204 L CB 0.199 42.220 42.059 -0.064 0.000 1.114 204 L HN 0.141 nan 8.230 nan 0.000 0.485 205 E N 2.375 122.583 120.200 0.014 0.000 2.122 205 E HA 0.076 4.502 4.350 0.126 0.000 0.288 205 E C 0.220 176.830 176.600 0.017 0.000 1.260 205 E CA -0.245 56.180 56.400 0.042 0.000 1.344 205 E CB 0.101 29.833 29.700 0.054 0.000 1.337 205 E HN 0.723 nan 8.360 nan 0.000 0.484 206 C N -1.386 117.914 119.300 -0.000 0.000 3.525 206 C HA 0.402 4.938 4.460 0.126 0.000 0.289 206 C C 0.428 175.398 174.990 -0.032 0.000 1.496 206 C CA -0.614 58.386 59.018 -0.031 0.000 1.804 206 C CB -0.860 26.830 27.740 -0.083 0.000 2.708 206 C HN 0.133 nan 8.230 nan 0.000 0.642 207 V N 2.234 122.119 119.914 -0.048 0.000 2.459 207 V HA 0.436 4.631 4.120 0.126 0.000 0.295 207 V C 0.126 176.088 176.094 -0.220 0.000 1.029 207 V CA 0.327 62.509 62.300 -0.197 0.000 0.874 207 V CB 1.746 33.333 31.823 -0.393 0.000 0.985 207 V HN 0.430 nan 8.190 nan 0.000 0.438 208 T N 4.683 119.082 114.554 -0.259 0.000 2.723 208 T HA 0.250 4.676 4.350 0.126 0.000 0.297 208 T C -0.452 173.997 174.700 -0.418 0.000 0.925 208 T CA 0.047 61.988 62.100 -0.264 0.000 1.030 208 T CB 0.013 68.744 68.868 -0.229 0.000 0.905 208 T HN 0.563 nan 8.240 nan 0.000 0.502 209 W N 3.654 124.732 121.300 -0.371 0.000 2.316 209 W HA 0.540 5.275 4.660 0.124 0.000 0.311 209 W C 0.005 176.395 176.519 -0.216 0.000 1.217 209 W CA -0.738 56.398 57.345 -0.350 0.000 1.199 209 W CB 0.555 29.639 29.460 -0.626 0.000 1.202 209 W HN 0.459 nan 8.180 nan 0.000 0.528 210 I N 4.770 125.377 120.570 0.061 0.000 2.448 210 I HA 0.221 4.467 4.170 0.126 0.000 0.281 210 I C -0.830 175.362 176.117 0.124 0.000 1.027 210 I CA -0.898 60.410 61.300 0.013 0.000 1.111 210 I CB 0.976 38.804 38.000 -0.287 0.000 1.236 210 I HN -0.089 nan 8.210 nan 0.000 0.452 211 V N 6.989 127.051 119.914 0.246 0.000 2.384 211 V HA 0.389 4.584 4.120 0.126 0.000 0.287 211 V C 0.332 176.578 176.094 0.254 0.000 1.020 211 V CA -0.608 61.797 62.300 0.176 0.000 0.850 211 V CB 1.716 33.615 31.823 0.126 0.000 0.987 211 V HN 0.500 nan 8.190 nan 0.000 0.436 212 L N 4.387 125.661 121.223 0.084 0.000 2.426 212 L HA 0.297 4.713 4.340 0.126 0.000 0.271 212 L C 1.696 178.627 176.870 0.102 0.000 1.169 212 L CA -0.065 54.808 54.840 0.056 0.000 0.836 212 L CB 0.609 42.666 42.059 -0.005 0.000 1.112 212 L HN 0.724 nan 8.230 nan 0.000 0.465 213 K N 2.352 122.661 120.400 -0.150 0.000 2.103 213 K HA -0.066 4.330 4.320 0.126 0.000 0.204 213 K C 0.621 177.236 176.600 0.025 0.000 1.052 213 K CA 0.835 56.993 56.287 -0.215 0.000 0.945 213 K CB 0.263 32.273 32.500 -0.817 0.000 0.722 213 K HN 0.642 nan 8.250 nan 0.000 0.443 214 E N 2.594 122.763 120.200 -0.051 0.000 2.194 214 E HA 0.169 4.595 4.350 0.126 0.000 0.284 214 E C -2.354 174.275 176.600 0.048 0.000 1.035 214 E CA -2.736 53.660 56.400 -0.007 0.000 0.836 214 E CB 1.036 30.702 29.700 -0.056 0.000 1.070 214 E HN 0.142 nan 8.360 nan 0.000 0.401 215 P HA 0.128 nan 4.420 nan 0.000 0.276 215 P C -0.165 177.176 177.300 0.068 0.000 1.252 215 P CA -0.230 62.905 63.100 0.058 0.000 0.802 215 P CB 0.670 32.395 31.700 0.042 0.000 1.035 216 I N -2.251 118.368 120.570 0.082 0.000 2.577 216 I HA 0.477 4.723 4.170 0.126 0.000 0.300 216 I C -0.217 175.957 176.117 0.094 0.000 0.990 216 I CA -0.626 60.725 61.300 0.084 0.000 1.283 216 I CB 1.219 39.277 38.000 0.097 0.000 1.411 216 I HN 0.062 nan 8.210 nan 0.000 0.515 217 S N 3.912 119.656 115.700 0.074 0.000 2.480 217 S HA 0.620 5.166 4.470 0.126 0.000 0.286 217 S C -0.139 174.486 174.600 0.042 0.000 1.180 217 S CA -0.701 57.536 58.200 0.061 0.000 1.075 217 S CB 1.582 64.810 63.200 0.047 0.000 0.996 217 S HN 0.639 nan 8.310 nan 0.000 0.487 218 V N 0.678 120.602 119.914 0.016 0.000 2.960 218 V HA 0.892 5.088 4.120 0.126 0.000 0.315 218 V C 0.093 176.154 176.094 -0.056 0.000 1.087 218 V CA -1.107 61.173 62.300 -0.034 0.000 0.982 218 V CB 1.622 33.384 31.823 -0.101 0.000 1.039 218 V HN 0.843 nan 8.190 nan 0.000 0.437 219 S N 1.164 116.819 115.700 -0.076 0.000 2.652 219 S HA 0.313 4.859 4.470 0.126 0.000 0.270 219 S C 1.421 175.959 174.600 -0.104 0.000 1.243 219 S CA 0.140 58.299 58.200 -0.068 0.000 0.999 219 S CB 1.182 64.349 63.200 -0.055 0.000 0.973 219 S HN 1.895 nan 8.310 nan 0.000 0.544 220 S N 1.079 116.734 115.700 -0.076 0.000 2.374 220 S HA -0.231 4.315 4.470 0.126 0.000 0.227 220 S C 1.374 175.912 174.600 -0.104 0.000 1.037 220 S CA 1.533 59.685 58.200 -0.080 0.000 1.024 220 S CB -0.962 62.210 63.200 -0.046 0.000 0.861 220 S HN 0.818 nan 8.310 nan 0.000 0.456 221 E N 1.514 121.661 120.200 -0.088 0.000 2.110 221 E HA -0.102 4.323 4.350 0.126 0.000 0.193 221 E C 2.441 178.957 176.600 -0.139 0.000 0.988 221 E CA 1.433 57.779 56.400 -0.090 0.000 0.804 221 E CB -0.301 29.361 29.700 -0.063 0.000 0.745 221 E HN 0.693 nan 8.360 nan 0.000 0.458 222 Q N -0.073 119.619 119.800 -0.180 0.000 2.046 222 Q HA -0.102 4.313 4.340 0.126 0.000 0.200 222 Q C 2.375 178.073 176.000 -0.503 0.000 0.975 222 Q CA 1.310 56.950 55.803 -0.271 0.000 0.836 222 Q CB -0.193 28.396 28.738 -0.247 0.000 0.896 222 Q HN 0.206 nan 8.270 nan 0.000 0.428 223 V N 0.875 120.467 119.914 -0.537 0.000 2.515 223 V HA -0.200 3.996 4.120 0.126 0.000 0.250 223 V C 1.966 177.832 176.094 -0.379 0.000 1.058 223 V CA 1.242 63.117 62.300 -0.709 0.000 1.064 223 V CB -0.238 31.318 31.823 -0.443 0.000 0.675 223 V HN 0.337 nan 8.190 nan 0.000 0.461 224 L N -0.383 120.714 121.223 -0.211 0.000 2.127 224 L HA -0.218 4.198 4.340 0.126 0.000 0.211 224 L C 2.586 179.406 176.870 -0.084 0.000 1.089 224 L CA 1.928 56.708 54.840 -0.100 0.000 0.757 224 L CB -0.494 41.526 42.059 -0.065 0.000 0.899 224 L HN 0.288 nan 8.230 nan 0.000 0.434 225 K N -0.984 119.345 120.400 -0.118 0.000 2.155 225 K HA -0.110 4.286 4.320 0.126 0.000 0.203 225 K C 1.999 178.577 176.600 -0.035 0.000 1.052 225 K CA 0.953 57.195 56.287 -0.074 0.000 0.948 225 K CB -0.095 32.355 32.500 -0.083 0.000 0.728 225 K HN 0.052 nan 8.250 nan 0.000 0.448 226 F N 1.553 121.257 119.950 -0.410 0.000 2.126 226 F HA -0.140 4.455 4.527 0.114 0.000 0.299 226 F C 1.840 177.444 175.800 -0.328 0.000 1.096 226 F CA 1.272 58.867 58.000 -0.674 0.000 1.255 226 F CB -0.541 37.637 39.000 -1.369 0.000 0.997 226 F HN -0.045 nan 8.300 nan 0.000 0.479 227 R N 0.117 120.651 120.500 0.057 0.000 2.323 227 R HA -0.026 4.390 4.340 0.126 0.000 0.198 227 R C 1.486 177.865 176.300 0.131 0.000 0.988 227 R CA 0.349 56.591 56.100 0.236 0.000 1.041 227 R CB -0.207 30.215 30.300 0.203 0.000 0.926 227 R HN 0.283 nan 8.270 nan 0.000 0.476 228 K N 0.372 120.807 120.400 0.059 0.000 2.393 228 K HA 0.145 4.541 4.320 0.126 0.000 0.193 228 K C 0.466 177.076 176.600 0.018 0.000 1.026 228 K CA -0.019 56.285 56.287 0.028 0.000 1.064 228 K CB 0.324 32.821 32.500 -0.005 0.000 0.833 228 K HN 0.061 nan 8.250 nan 0.000 0.521 229 L N 1.438 122.683 121.223 0.037 0.000 2.479 229 L HA -0.030 4.386 4.340 0.126 0.000 0.270 229 L C 0.127 176.992 176.870 -0.010 0.000 1.236 229 L CA 0.387 55.243 54.840 0.027 0.000 0.823 229 L CB 0.182 42.307 42.059 0.110 0.000 1.098 229 L HN 0.189 nan 8.230 nan 0.000 0.500 230 N N -0.466 118.217 118.700 -0.028 0.000 2.269 230 N HA 0.268 5.083 4.740 0.126 0.000 0.304 230 N C -0.129 175.365 175.510 -0.027 0.000 1.072 230 N CA -0.723 52.304 53.050 -0.037 0.000 0.802 230 N CB 1.687 40.181 38.487 0.012 0.000 1.348 230 N HN 0.341 nan 8.380 nan 0.000 0.484 231 F N 0.460 120.427 119.950 0.028 0.000 2.293 231 F HA -0.008 4.596 4.527 0.129 0.000 0.297 231 F C 1.581 177.346 175.800 -0.059 0.000 1.089 231 F CA 0.187 58.174 58.000 -0.021 0.000 1.377 231 F CB -0.224 38.771 39.000 -0.008 0.000 1.051 231 F HN 0.481 nan 8.300 nan 0.000 0.511 232 N N 0.764 119.562 118.700 0.163 0.000 2.424 232 N HA 0.162 4.978 4.740 0.126 0.000 0.257 232 N C 0.526 176.052 175.510 0.027 0.000 1.250 232 N CA 0.180 53.270 53.050 0.068 0.000 0.946 232 N CB 0.595 39.118 38.487 0.059 0.000 1.175 232 N HN 0.084 nan 8.380 nan 0.000 0.477 233 G N -0.677 108.125 108.800 0.003 0.000 2.569 233 G HA2 0.065 4.101 3.960 0.126 0.000 0.249 233 G HA3 0.065 4.101 3.960 0.126 0.000 0.249 233 G C -0.207 174.692 174.900 -0.002 0.000 1.216 233 G CA -0.493 44.602 45.100 -0.007 0.000 0.845 233 G HN 0.753 nan 8.290 nan 0.000 0.568 234 E N -0.221 119.975 120.200 -0.006 0.000 2.452 234 E HA 0.273 4.698 4.350 0.126 0.000 0.261 234 E C 1.403 178.001 176.600 -0.004 0.000 0.987 234 E CA 0.850 57.247 56.400 -0.005 0.000 0.926 234 E CB 0.024 29.718 29.700 -0.009 0.000 0.934 234 E HN 1.062 nan 8.360 nan 0.000 0.452 235 G N 3.368 112.167 108.800 -0.001 0.000 2.168 235 G HA2 -0.315 3.721 3.960 0.126 0.000 0.257 235 G HA3 -0.315 3.721 3.960 0.126 0.000 0.257 235 G C -0.103 174.798 174.900 0.001 0.000 0.997 235 G CA 0.731 45.830 45.100 -0.001 0.000 0.708 235 G HN 0.597 nan 8.290 nan 0.000 0.520 236 E N 0.088 120.290 120.200 0.004 0.000 2.222 236 E HA 0.490 4.915 4.350 0.126 0.000 0.267 236 E C -2.355 174.252 176.600 0.013 0.000 0.963 236 E CA -2.258 54.145 56.400 0.006 0.000 0.837 236 E CB 1.132 30.835 29.700 0.005 0.000 1.183 236 E HN 0.064 nan 8.360 nan 0.000 0.403 237 P HA -0.081 nan 4.420 nan 0.000 0.262 237 P C -0.886 176.434 177.300 0.035 0.000 1.182 237 P CA 0.366 63.478 63.100 0.021 0.000 0.761 237 P CB 0.344 32.055 31.700 0.019 0.000 0.795 238 E N 3.112 123.334 120.200 0.037 0.000 2.299 238 E HA 0.021 4.447 4.350 0.126 0.000 0.272 238 E C -0.441 176.201 176.600 0.071 0.000 1.043 238 E CA -0.070 56.358 56.400 0.048 0.000 0.895 238 E CB 0.292 30.014 29.700 0.037 0.000 1.011 238 E HN 0.320 nan 8.360 nan 0.000 0.432 239 E N 5.202 125.464 120.200 0.104 0.000 2.186 239 E HA 0.193 4.618 4.350 0.126 0.000 0.255 239 E C -0.448 176.242 176.600 0.150 0.000 0.881 239 E CA -0.570 55.931 56.400 0.168 0.000 0.752 239 E CB 1.275 31.125 29.700 0.251 0.000 1.176 239 E HN 0.597 nan 8.360 nan 0.000 0.421 240 L N 2.698 123.979 121.223 0.097 0.000 2.453 240 L HA 0.184 4.600 4.340 0.126 0.000 0.272 240 L C 1.011 177.750 176.870 -0.219 0.000 1.182 240 L CA 0.155 54.995 54.840 0.001 0.000 0.858 240 L CB 0.361 42.451 42.059 0.052 0.000 1.120 240 L HN 0.429 nan 8.230 nan 0.000 0.474 241 M N 6.054 125.384 119.600 -0.450 0.000 2.557 241 M HA 0.311 4.867 4.480 0.126 0.000 0.328 241 M C -0.814 175.268 176.300 -0.364 0.000 1.423 241 M CA -0.297 54.362 55.300 -1.069 0.000 1.418 241 M CB -0.145 32.065 32.600 -0.651 0.000 1.381 241 M HN 0.447 nan 8.290 nan 0.000 0.467 242 V N 0.997 120.708 119.914 -0.339 0.000 3.049 242 V HA 0.557 4.753 4.120 0.126 0.000 0.309 242 V C -0.431 175.659 176.094 -0.006 0.000 1.148 242 V CA -0.916 61.354 62.300 -0.050 0.000 0.990 242 V CB 1.964 33.888 31.823 0.168 0.000 1.039 242 V HN 0.736 nan 8.190 nan 0.000 0.430 243 D N 2.299 122.720 120.400 0.036 0.000 2.699 243 D HA -0.154 4.562 4.640 0.126 0.000 0.239 243 D C 0.295 176.414 176.300 -0.302 0.000 1.136 243 D CA 1.400 55.454 54.000 0.090 0.000 0.668 243 D CB -0.887 39.973 40.800 0.100 0.000 1.060 243 D HN 1.084 nan 8.370 nan 0.000 0.429 244 N N 0.374 118.819 118.700 -0.425 0.000 2.802 244 N HA 0.048 4.864 4.740 0.126 0.000 0.288 244 N C -0.125 175.053 175.510 -0.554 0.000 1.268 244 N CA -0.539 51.843 53.050 -1.114 0.000 1.035 244 N CB -0.460 37.590 38.487 -0.729 0.000 1.353 244 N HN 0.422 nan 8.380 nan 0.000 0.522 245 W N -0.535 120.611 121.300 -0.257 0.000 2.736 245 W HA 0.535 5.270 4.660 0.124 0.000 0.335 245 W C -0.413 176.233 176.519 0.211 0.000 1.059 245 W CA -1.124 56.260 57.345 0.066 0.000 1.226 245 W CB 0.672 30.169 29.460 0.062 0.000 1.416 245 W HN -0.135 nan 8.180 nan 0.000 0.505 246 R N 3.925 124.661 120.500 0.394 0.000 2.357 246 R HA 0.374 4.790 4.340 0.126 0.000 0.296 246 R C -2.070 174.388 176.300 0.264 0.000 1.052 246 R CA -1.401 54.809 56.100 0.183 0.000 0.988 246 R CB 1.188 31.603 30.300 0.192 0.000 1.025 246 R HN 0.162 nan 8.270 nan 0.000 0.469 247 P HA 0.076 nan 4.420 nan 0.000 0.274 247 P C -1.025 176.323 177.300 0.080 0.000 1.256 247 P CA -0.359 62.890 63.100 0.248 0.000 0.795 247 P CB 0.532 32.313 31.700 0.134 0.000 1.038 248 A N 1.724 124.577 122.820 0.054 0.000 2.540 248 A HA 0.127 4.522 4.320 0.126 0.000 0.239 248 A C 0.422 177.984 177.584 -0.038 0.000 1.061 248 A CA 0.284 52.301 52.037 -0.032 0.000 0.758 248 A CB -0.489 18.487 19.000 -0.040 0.000 0.991 248 A HN 0.430 nan 8.150 nan 0.000 0.502 249 Q N 0.871 120.637 119.800 -0.058 0.000 2.297 249 Q HA 0.486 4.902 4.340 0.126 0.000 0.269 249 Q C -2.556 173.417 176.000 -0.044 0.000 1.051 249 Q CA -2.100 53.679 55.803 -0.040 0.000 0.869 249 Q CB 0.383 29.110 28.738 -0.017 0.000 1.346 249 Q HN 0.474 nan 8.270 nan 0.000 0.457 250 P HA -0.010 nan 4.420 nan 0.000 0.267 250 P C 0.500 177.783 177.300 -0.028 0.000 1.205 250 P CA -0.097 62.984 63.100 -0.031 0.000 0.765 250 P CB 0.485 32.172 31.700 -0.021 0.000 0.828 251 L N 4.040 125.237 121.223 -0.044 0.000 2.156 251 L HA -0.088 4.327 4.340 0.126 0.000 0.208 251 L C 1.134 178.001 176.870 -0.005 0.000 1.095 251 L CA 1.495 56.306 54.840 -0.047 0.000 0.770 251 L CB -0.806 41.209 42.059 -0.073 0.000 0.914 251 L HN 0.403 nan 8.230 nan 0.000 0.439 252 K N -0.976 119.422 120.400 -0.003 0.000 1.931 252 K HA -0.371 4.025 4.320 0.126 0.000 0.126 252 K C 0.467 177.078 176.600 0.018 0.000 1.372 252 K CA 1.797 58.090 56.287 0.010 0.000 0.483 252 K CB -1.326 31.187 32.500 0.021 0.000 0.562 252 K HN 0.314 nan 8.250 nan 0.000 0.923 253 N N 2.453 121.172 118.700 0.031 0.000 3.250 253 N HA 0.096 4.911 4.740 0.126 0.000 0.307 253 N C -1.176 174.365 175.510 0.050 0.000 1.355 253 N CA 0.179 53.250 53.050 0.035 0.000 1.192 253 N CB -0.028 38.480 38.487 0.034 0.000 1.478 253 N HN 0.214 nan 8.380 nan 0.000 0.543 254 R N -0.047 120.483 120.500 0.049 0.000 2.744 254 R HA 0.356 4.772 4.340 0.126 0.000 0.279 254 R C -0.938 175.394 176.300 0.053 0.000 0.977 254 R CA -0.791 55.353 56.100 0.074 0.000 0.906 254 R CB 2.017 32.389 30.300 0.119 0.000 1.197 254 R HN 0.234 nan 8.270 nan 0.000 0.463 255 Q N 2.020 121.865 119.800 0.075 0.000 2.333 255 Q HA 0.458 4.874 4.340 0.126 0.000 0.267 255 Q C -0.953 175.111 176.000 0.106 0.000 1.012 255 Q CA -0.627 55.214 55.803 0.063 0.000 0.824 255 Q CB 1.712 30.482 28.738 0.053 0.000 1.290 255 Q HN 0.499 nan 8.270 nan 0.000 0.449 256 I N 3.776 124.394 120.570 0.080 0.000 2.365 256 I HA 0.298 4.544 4.170 0.126 0.000 0.291 256 I C -0.089 176.118 176.117 0.151 0.000 1.004 256 I CA -0.630 60.755 61.300 0.141 0.000 1.311 256 I CB 0.809 38.833 38.000 0.039 0.000 1.401 256 I HN 0.300 nan 8.210 nan 0.000 0.491 257 K N 4.839 125.360 120.400 0.203 0.000 2.156 257 K HA 0.761 5.157 4.320 0.126 0.000 0.254 257 K C -0.678 176.013 176.600 0.151 0.000 0.950 257 K CA -0.627 55.738 56.287 0.129 0.000 0.849 257 K CB 2.258 34.807 32.500 0.083 0.000 1.100 257 K HN 0.680 nan 8.250 nan 0.000 0.434 258 A N 0.622 123.435 122.820 -0.012 0.000 2.337 258 A HA 0.381 4.776 4.320 0.126 0.000 0.329 258 A C 0.732 178.113 177.584 -0.337 0.000 1.146 258 A CA -0.439 51.444 52.037 -0.258 0.000 0.800 258 A CB 0.843 19.502 19.000 -0.570 0.000 1.220 258 A HN 0.709 nan 8.150 nan 0.000 0.472 259 S N 0.554 115.948 115.700 -0.510 0.000 2.593 259 S HA 0.339 4.884 4.470 0.126 0.000 0.217 259 S C 0.219 174.842 174.600 0.038 0.000 0.966 259 S CA 0.333 58.294 58.200 -0.399 0.000 0.914 259 S CB -0.768 61.790 63.200 -1.071 0.000 0.776 259 S HN 1.097 nan 8.310 nan 0.000 0.523 260 F N 0.000 119.906 119.950 -0.073 0.000 2.286 260 F HA 0.000 4.603 4.527 0.127 0.000 0.279 260 F CA 0.000 57.894 58.000 -0.177 0.000 1.383 260 F CB 0.000 38.859 39.000 -0.235 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574