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 1y91_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRLXXX XXXXPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGXXXXXYT HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.216 55.300 -0.140 0.000 0.988 1 M CB 0.000 32.392 32.600 -0.347 0.000 1.302 2 E N 0.899 121.081 120.200 -0.030 0.000 2.511 2 E HA -0.070 4.280 4.350 0.001 0.000 0.196 2 E C 0.773 177.318 176.600 -0.093 0.000 1.066 2 E CA 1.565 57.937 56.400 -0.048 0.000 0.871 2 E CB -0.548 29.125 29.700 -0.046 0.000 0.863 2 E HN 0.898 nan 8.360 nan 0.000 0.520 3 N N 0.116 118.732 118.700 -0.141 0.000 2.446 3 N HA 0.067 4.808 4.740 0.001 0.000 0.179 3 N C -0.417 174.713 175.510 -0.633 0.000 1.054 3 N CA 0.441 53.248 53.050 -0.405 0.000 0.905 3 N CB 0.017 38.196 38.487 -0.514 0.000 0.973 3 N HN 0.035 nan 8.380 nan 0.000 0.448 4 F N 0.160 120.050 119.950 -0.100 0.000 2.508 4 F HA 0.428 4.956 4.527 0.001 0.000 0.325 4 F C 0.030 175.777 175.800 -0.088 0.000 1.090 4 F CA -1.165 56.779 58.000 -0.093 0.000 0.945 4 F CB 1.828 40.760 39.000 -0.113 0.000 1.156 4 F HN -0.254 nan 8.300 nan 0.000 0.463 5 Q N 3.252 123.113 119.800 0.101 0.000 2.368 5 Q HA 0.324 4.665 4.340 0.001 0.000 0.263 5 Q C -0.733 175.298 176.000 0.052 0.000 1.009 5 Q CA -0.607 55.221 55.803 0.042 0.000 0.818 5 Q CB 1.102 29.843 28.738 0.006 0.000 1.239 5 Q HN 0.491 nan 8.270 nan 0.000 0.464 6 K N 1.673 122.085 120.400 0.019 0.000 2.494 6 K HA 0.036 4.357 4.320 0.001 0.000 0.273 6 K C -0.046 176.591 176.600 0.062 0.000 0.970 6 K CA 0.170 56.475 56.287 0.030 0.000 0.963 6 K CB 0.688 33.158 32.500 -0.049 0.000 0.913 6 K HN 0.540 nan 8.250 nan 0.000 0.502 7 V N 0.789 120.762 119.914 0.097 0.000 3.029 7 V HA 0.036 4.156 4.120 0.001 0.000 0.230 7 V C -0.456 175.692 176.094 0.091 0.000 1.254 7 V CA 0.634 62.969 62.300 0.059 0.000 1.276 7 V CB 0.359 32.181 31.823 -0.002 0.000 1.080 7 V HN 0.970 nan 8.190 nan 0.000 0.495 8 E N -0.405 119.876 120.200 0.136 0.000 2.396 8 E HA 0.307 4.658 4.350 0.001 0.000 0.280 8 E C -1.222 175.426 176.600 0.081 0.000 1.065 8 E CA -0.891 55.581 56.400 0.120 0.000 0.831 8 E CB 1.928 31.666 29.700 0.063 0.000 1.272 8 E HN 0.068 nan 8.360 nan 0.000 0.443 9 K N 2.026 122.382 120.400 -0.073 0.000 2.383 9 K HA 0.158 4.479 4.320 0.001 0.000 0.286 9 K C 0.558 177.068 176.600 -0.150 0.000 1.051 9 K CA -0.034 56.051 56.287 -0.337 0.000 0.974 9 K CB 0.218 32.507 32.500 -0.352 0.000 0.968 9 K HN 0.572 nan 8.250 nan 0.000 0.475 10 I N 1.486 121.982 120.570 -0.124 0.000 3.956 10 I HA 0.308 4.479 4.170 0.001 0.000 0.333 10 I C 0.815 176.888 176.117 -0.073 0.000 1.302 10 I CA -0.504 60.773 61.300 -0.039 0.000 1.122 10 I CB 0.439 38.463 38.000 0.040 0.000 1.013 10 I HN 0.662 nan 8.210 nan 0.000 0.405 11 G N 1.694 110.424 108.800 -0.117 0.000 2.316 11 G HA2 0.434 4.394 3.960 0.001 0.000 0.296 11 G HA3 0.434 4.394 3.960 0.001 0.000 0.296 11 G C -1.988 172.850 174.900 -0.103 0.000 1.399 11 G CA -0.605 44.438 45.100 -0.094 0.000 0.833 11 G HN 0.303 nan 8.290 nan 0.000 0.565 12 E N -0.645 119.518 120.200 -0.062 0.000 2.363 12 E HA 0.665 5.016 4.350 0.001 0.000 0.281 12 E C -0.199 176.399 176.600 -0.003 0.000 0.953 12 E CA -0.642 55.735 56.400 -0.038 0.000 0.778 12 E CB 1.707 31.378 29.700 -0.049 0.000 1.220 12 E HN 1.216 nan 8.360 nan 0.000 0.431 13 G N 0.522 109.351 108.800 0.048 0.000 3.209 13 G HA2 0.362 4.323 3.960 0.001 0.000 0.236 13 G HA3 0.362 4.323 3.960 0.001 0.000 0.236 13 G C 0.362 175.252 174.900 -0.016 0.000 1.329 13 G CA -0.072 45.080 45.100 0.087 0.000 1.015 13 G HN 0.431 nan 8.290 nan 0.000 0.571 14 T N -0.315 114.121 114.554 -0.197 0.000 2.857 14 T HA -0.057 4.294 4.350 0.001 0.000 0.266 14 T C 1.875 176.414 174.700 -0.268 0.000 1.048 14 T CA 1.914 63.806 62.100 -0.346 0.000 1.139 14 T CB -0.368 68.112 68.868 -0.647 0.000 0.874 14 T HN 0.478 nan 8.240 nan 0.000 0.455 15 Y N 1.177 121.428 120.300 -0.081 0.000 2.230 15 Y HA 0.475 5.026 4.550 0.001 0.000 0.294 15 Y C 1.658 177.483 175.900 -0.124 0.000 1.120 15 Y CA -0.040 57.979 58.100 -0.135 0.000 1.129 15 Y CB -0.177 38.209 38.460 -0.124 0.000 1.040 15 Y HN 0.256 nan 8.280 nan 0.000 0.519 16 G N -0.406 108.493 108.800 0.165 0.000 2.687 16 G HA2 0.469 4.430 3.960 0.001 0.000 0.291 16 G HA3 0.469 4.430 3.960 0.001 0.000 0.291 16 G C -1.912 173.032 174.900 0.073 0.000 1.420 16 G CA -0.401 44.746 45.100 0.078 0.000 0.796 16 G HN 0.147 nan 8.290 nan 0.000 0.485 17 V N -0.880 119.083 119.914 0.082 0.000 2.713 17 V HA 0.846 4.966 4.120 0.001 0.000 0.307 17 V C -0.763 175.365 176.094 0.057 0.000 1.052 17 V CA -0.684 61.635 62.300 0.032 0.000 0.967 17 V CB 1.682 33.488 31.823 -0.029 0.000 1.019 17 V HN 0.660 nan 8.190 nan 0.000 0.459 18 V N 5.949 125.806 119.914 -0.095 0.000 2.409 18 V HA 0.508 4.629 4.120 0.001 0.000 0.291 18 V C -1.014 174.972 176.094 -0.179 0.000 1.020 18 V CA -0.419 61.869 62.300 -0.020 0.000 0.848 18 V CB 1.264 33.072 31.823 -0.027 0.000 0.990 18 V HN 0.889 nan 8.190 nan 0.000 0.430 19 Y N 2.785 123.129 120.300 0.074 0.000 2.387 19 Y HA 0.504 5.054 4.550 0.001 0.000 0.336 19 Y C 0.406 176.360 175.900 0.089 0.000 1.067 19 Y CA -0.884 57.258 58.100 0.070 0.000 1.114 19 Y CB 1.532 40.025 38.460 0.055 0.000 1.208 19 Y HN 0.570 nan 8.280 nan 0.000 0.458 20 K N 2.175 122.700 120.400 0.207 0.000 2.350 20 K HA 0.647 4.967 4.320 0.001 0.000 0.279 20 K C -1.057 175.593 176.600 0.084 0.000 1.027 20 K CA 0.047 56.395 56.287 0.101 0.000 0.969 20 K CB 0.307 32.780 32.500 -0.046 0.000 0.954 20 K HN 0.764 nan 8.250 nan 0.000 0.474 21 A N 4.417 127.253 122.820 0.027 0.000 2.549 21 A HA 0.546 4.867 4.320 0.001 0.000 0.297 21 A C -1.243 176.389 177.584 0.080 0.000 1.061 21 A CA -0.912 51.168 52.037 0.071 0.000 0.690 21 A CB 1.422 20.477 19.000 0.092 0.000 1.287 21 A HN 0.781 nan 8.150 nan 0.000 0.402 22 R N 1.515 122.074 120.500 0.099 0.000 2.445 22 R HA 0.266 4.607 4.340 0.001 0.000 0.308 22 R C -0.659 175.691 176.300 0.084 0.000 0.961 22 R CA -0.876 55.268 56.100 0.073 0.000 0.862 22 R CB 1.156 31.455 30.300 -0.001 0.000 1.144 22 R HN 0.806 nan 8.270 nan 0.000 0.447 23 N N 3.136 121.840 118.700 0.007 0.000 2.411 23 N HA -0.082 4.658 4.740 0.001 0.000 0.282 23 N C 0.686 176.073 175.510 -0.204 0.000 1.322 23 N CA 0.632 53.520 53.050 -0.269 0.000 0.943 23 N CB 0.594 38.929 38.487 -0.253 0.000 1.266 23 N HN 0.510 nan 8.380 nan 0.000 0.486 24 K N 1.837 122.107 120.400 -0.218 0.000 2.259 24 K HA -0.222 4.098 4.320 0.001 0.000 0.206 24 K C 1.294 177.813 176.600 -0.135 0.000 1.044 24 K CA 1.263 57.464 56.287 -0.143 0.000 0.931 24 K CB 0.171 32.585 32.500 -0.142 0.000 0.726 24 K HN 0.375 nan 8.250 nan 0.000 0.467 25 L N -0.790 120.324 121.223 -0.182 0.000 2.115 25 L HA -0.072 4.268 4.340 0.001 0.000 0.200 25 L C 2.390 179.194 176.870 -0.109 0.000 1.094 25 L CA 1.844 56.597 54.840 -0.145 0.000 0.769 25 L CB -0.918 41.034 42.059 -0.179 0.000 0.931 25 L HN 0.054 nan 8.230 nan 0.000 0.455 26 T N -1.774 112.709 114.554 -0.117 0.000 3.100 26 T HA 0.189 4.539 4.350 0.001 0.000 0.253 26 T C 1.393 176.063 174.700 -0.050 0.000 1.118 26 T CA 0.844 62.900 62.100 -0.073 0.000 1.058 26 T CB -0.209 68.621 68.868 -0.063 0.000 0.953 26 T HN 0.589 nan 8.240 nan 0.000 0.515 27 G N 1.532 110.299 108.800 -0.055 0.000 2.284 27 G HA2 -0.329 3.632 3.960 0.001 0.000 0.261 27 G HA3 -0.329 3.632 3.960 0.001 0.000 0.261 27 G C 0.042 174.932 174.900 -0.017 0.000 0.997 27 G CA 0.584 45.664 45.100 -0.034 0.000 0.621 27 G HN 0.811 nan 8.290 nan 0.000 0.534 28 E N 0.969 121.165 120.200 -0.006 0.000 2.868 28 E HA 0.234 4.585 4.350 0.001 0.000 0.246 28 E C 0.460 177.085 176.600 0.041 0.000 0.962 28 E CA -0.120 56.295 56.400 0.026 0.000 0.955 28 E CB 0.287 30.013 29.700 0.043 0.000 0.903 28 E HN 0.275 nan 8.360 nan 0.000 0.524 29 V N 6.174 126.093 119.914 0.009 0.000 2.488 29 V HA 0.249 4.370 4.120 0.001 0.000 0.277 29 V C 0.442 176.546 176.094 0.016 0.000 1.046 29 V CA -0.016 62.247 62.300 -0.061 0.000 0.986 29 V CB 0.664 32.370 31.823 -0.195 0.000 0.989 29 V HN 0.586 nan 8.190 nan 0.000 0.475 30 V N 2.172 122.108 119.914 0.037 0.000 3.182 30 V HA 1.040 5.160 4.120 0.001 0.000 0.308 30 V C -0.296 175.919 176.094 0.201 0.000 1.240 30 V CA -0.974 61.422 62.300 0.160 0.000 1.063 30 V CB 1.971 33.891 31.823 0.162 0.000 1.076 30 V HN 1.010 nan 8.190 nan 0.000 0.446 31 A N 2.054 125.049 122.820 0.291 0.000 2.330 31 A HA 0.859 5.180 4.320 0.001 0.000 0.327 31 A C -0.925 176.791 177.584 0.219 0.000 1.155 31 A CA -0.679 51.535 52.037 0.295 0.000 0.803 31 A CB 1.365 20.531 19.000 0.277 0.000 1.208 31 A HN 1.039 nan 8.150 nan 0.000 0.477 32 L N 2.620 123.956 121.223 0.187 0.000 2.345 32 L HA 0.398 4.738 4.340 0.001 0.000 0.274 32 L C -0.303 176.717 176.870 0.250 0.000 0.999 32 L CA -0.174 54.747 54.840 0.134 0.000 0.849 32 L CB 1.232 43.294 42.059 0.006 0.000 1.220 32 L HN 0.874 nan 8.230 nan 0.000 0.422 33 K N 4.515 125.077 120.400 0.270 0.000 2.248 33 K HA 0.315 4.635 4.320 0.001 0.000 0.281 33 K C -0.496 176.226 176.600 0.203 0.000 1.054 33 K CA -0.517 55.910 56.287 0.233 0.000 0.903 33 K CB 0.971 33.613 32.500 0.236 0.000 1.077 33 K HN 0.469 nan 8.250 nan 0.000 0.474 34 K N 4.488 124.992 120.400 0.174 0.000 2.227 34 K HA 0.347 4.668 4.320 0.001 0.000 0.280 34 K C -0.509 176.059 176.600 -0.053 0.000 1.041 34 K CA -0.335 55.946 56.287 -0.010 0.000 0.905 34 K CB 1.137 33.653 32.500 0.027 0.000 1.068 34 K HN 0.441 nan 8.250 nan 0.000 0.470 35 I N 2.562 123.047 120.570 -0.143 0.000 2.406 35 I HA 0.341 4.512 4.170 0.001 0.000 0.290 35 I C 0.648 176.670 176.117 -0.158 0.000 0.999 35 I CA -0.533 60.688 61.300 -0.131 0.000 1.124 35 I CB 1.689 39.610 38.000 -0.133 0.000 1.289 35 I HN 0.651 nan 8.210 nan 0.000 0.441 36 R N 4.534 124.955 120.500 -0.132 0.000 2.580 36 R HA 0.829 5.169 4.340 0.001 0.000 0.267 36 R C 0.572 176.826 176.300 -0.077 0.000 1.125 36 R CA 0.147 56.190 56.100 -0.096 0.000 1.188 36 R CB -0.345 29.916 30.300 -0.064 0.000 1.155 36 R HN 0.730 nan 8.270 nan 0.000 0.586 46 S N -1.426 114.262 115.700 -0.020 0.000 3.984 46 S HA 0.028 4.498 4.470 0.001 0.000 0.221 46 S C 1.587 176.151 174.600 -0.061 0.000 1.149 46 S CA 0.914 59.099 58.200 -0.025 0.000 0.950 46 S CB -0.517 62.685 63.200 0.004 0.000 1.216 46 S HN 0.177 nan 8.310 nan 0.000 0.547 47 T N 0.636 115.149 114.554 -0.069 0.000 3.088 47 T HA 0.481 4.832 4.350 0.001 0.000 0.259 47 T C 1.836 176.446 174.700 -0.151 0.000 1.122 47 T CA 0.767 62.816 62.100 -0.085 0.000 1.095 47 T CB -0.241 68.592 68.868 -0.059 0.000 0.930 47 T HN 0.599 nan 8.240 nan 0.000 0.508 48 A N 1.644 124.328 122.820 -0.226 0.000 1.897 48 A HA 0.155 4.476 4.320 0.001 0.000 0.215 48 A C 2.115 179.483 177.584 -0.360 0.000 1.181 48 A CA 0.865 52.643 52.037 -0.433 0.000 0.620 48 A CB -0.719 17.841 19.000 -0.734 0.000 0.821 48 A HN 0.399 nan 8.150 nan 0.000 0.443 49 I N 0.140 120.552 120.570 -0.264 0.000 2.087 49 I HA -0.291 3.879 4.170 0.001 0.000 0.240 49 I C 2.606 178.637 176.117 -0.145 0.000 1.054 49 I CA 1.802 62.983 61.300 -0.199 0.000 1.311 49 I CB -0.627 37.283 38.000 -0.149 0.000 1.024 49 I HN 0.265 nan 8.210 nan 0.000 0.402 50 R N -0.402 120.028 120.500 -0.116 0.000 2.081 50 R HA -0.195 4.146 4.340 0.001 0.000 0.235 50 R C 2.272 178.514 176.300 -0.098 0.000 1.131 50 R CA 1.225 57.273 56.100 -0.086 0.000 0.960 50 R CB -0.349 29.912 30.300 -0.065 0.000 0.856 50 R HN 0.272 nan 8.270 nan 0.000 0.436 51 E N 0.994 121.118 120.200 -0.126 0.000 2.023 51 E HA -0.175 4.175 4.350 0.001 0.000 0.196 51 E C 1.920 178.445 176.600 -0.124 0.000 1.003 51 E CA 1.251 57.576 56.400 -0.124 0.000 0.809 51 E CB -0.248 29.355 29.700 -0.161 0.000 0.755 51 E HN 0.142 nan 8.360 nan 0.000 0.449 52 I N 0.714 121.186 120.570 -0.163 0.000 2.118 52 I HA -0.282 3.889 4.170 0.001 0.000 0.241 52 I C 2.253 178.308 176.117 -0.104 0.000 1.070 52 I CA 1.432 62.653 61.300 -0.131 0.000 1.327 52 I CB -1.294 36.617 38.000 -0.149 0.000 1.034 52 I HN 0.021 nan 8.210 nan 0.000 0.405 53 S N 0.867 116.507 115.700 -0.100 0.000 2.400 53 S HA -0.099 4.371 4.470 0.001 0.000 0.232 53 S C 1.953 176.509 174.600 -0.073 0.000 1.025 53 S CA 0.786 58.938 58.200 -0.080 0.000 0.993 53 S CB -0.216 62.945 63.200 -0.066 0.000 0.808 53 S HN 0.292 nan 8.310 nan 0.000 0.478 54 L N 1.183 122.361 121.223 -0.075 0.000 2.191 54 L HA 0.030 4.370 4.340 0.001 0.000 0.212 54 L C 1.938 178.755 176.870 -0.088 0.000 1.103 54 L CA 1.322 56.119 54.840 -0.072 0.000 0.769 54 L CB -1.287 40.733 42.059 -0.066 0.000 0.908 54 L HN 0.381 nan 8.230 nan 0.000 0.438 55 L N -0.834 120.335 121.223 -0.091 0.000 2.156 55 L HA -0.198 4.142 4.340 0.001 0.000 0.208 55 L C 2.390 179.206 176.870 -0.090 0.000 1.095 55 L CA 0.749 55.528 54.840 -0.102 0.000 0.770 55 L CB -0.356 41.658 42.059 -0.074 0.000 0.914 55 L HN 0.190 nan 8.230 nan 0.000 0.439 56 K N -0.192 120.157 120.400 -0.084 0.000 2.281 56 K HA -0.184 4.136 4.320 0.001 0.000 0.203 56 K C 1.774 178.340 176.600 -0.056 0.000 1.046 56 K CA 1.010 57.252 56.287 -0.076 0.000 0.938 56 K CB 0.186 32.642 32.500 -0.074 0.000 0.737 56 K HN 0.157 nan 8.250 nan 0.000 0.458 57 E N -0.032 120.132 120.200 -0.060 0.000 2.400 57 E HA -0.021 4.330 4.350 0.001 0.000 0.195 57 E C 0.048 176.622 176.600 -0.044 0.000 1.012 57 E CA 0.163 56.534 56.400 -0.048 0.000 0.875 57 E CB 0.240 29.906 29.700 -0.058 0.000 0.859 57 E HN 0.130 nan 8.360 nan 0.000 0.498 58 L N 2.401 123.585 121.223 -0.065 0.000 2.399 58 L HA 0.196 4.536 4.340 0.001 0.000 0.257 58 L C -0.864 176.067 176.870 0.102 0.000 1.236 58 L CA 0.098 54.918 54.840 -0.033 0.000 1.144 58 L CB -0.553 41.391 42.059 -0.191 0.000 1.379 58 L HN -0.169 nan 8.230 nan 0.000 0.414 59 N N 2.155 120.934 118.700 0.131 0.000 2.400 59 N HA 0.495 5.236 4.740 0.001 0.000 0.288 59 N C -1.301 174.104 175.510 -0.175 0.000 1.024 59 N CA -0.702 52.353 53.050 0.009 0.000 0.894 59 N CB 0.980 39.454 38.487 -0.022 0.000 1.173 59 N HN 0.504 nan 8.380 nan 0.000 0.487 60 H N 1.219 120.098 119.070 -0.318 0.000 3.046 60 H HA 0.271 4.828 4.556 0.001 0.000 0.363 60 H C -2.284 172.899 175.328 -0.242 0.000 1.203 60 H CA -1.600 54.146 56.048 -0.505 0.000 1.169 60 H CB 1.873 31.218 29.762 -0.696 0.000 1.851 60 H HN 0.303 nan 8.280 nan 0.000 0.546 61 P HA -0.061 nan 4.420 nan 0.000 0.223 61 P C -0.360 176.902 177.300 -0.063 0.000 1.144 61 P CA 1.284 64.205 63.100 -0.298 0.000 0.783 61 P CB 0.186 31.666 31.700 -0.368 0.000 0.771 62 N N -1.161 117.661 118.700 0.203 0.000 2.328 62 N HA 0.258 4.999 4.740 0.001 0.000 0.247 62 N C -0.316 175.301 175.510 0.178 0.000 1.165 62 N CA -0.091 53.079 53.050 0.199 0.000 0.873 62 N CB 0.274 38.879 38.487 0.196 0.000 1.125 62 N HN 0.107 nan 8.380 nan 0.000 0.513 63 I N 0.504 121.176 120.570 0.169 0.000 2.498 63 I HA 0.268 4.438 4.170 0.001 0.000 0.290 63 I C -0.187 176.009 176.117 0.131 0.000 1.032 63 I CA -1.195 60.218 61.300 0.189 0.000 1.073 63 I CB 2.283 40.401 38.000 0.196 0.000 1.251 63 I HN -0.225 nan 8.210 nan 0.000 0.426 64 V N 5.853 125.844 119.914 0.128 0.000 2.694 64 V HA -0.034 4.086 4.120 0.001 0.000 0.306 64 V C 0.610 176.831 176.094 0.211 0.000 1.054 64 V CA 0.062 62.428 62.300 0.109 0.000 1.161 64 V CB 0.508 32.343 31.823 0.020 0.000 0.916 64 V HN 0.636 nan 8.190 nan 0.000 0.490 65 K N 4.263 124.781 120.400 0.196 0.000 2.258 65 K HA 0.302 4.622 4.320 0.001 0.000 0.284 65 K C -0.632 176.094 176.600 0.210 0.000 1.051 65 K CA -0.782 55.601 56.287 0.160 0.000 0.923 65 K CB 0.892 33.440 32.500 0.079 0.000 1.046 65 K HN 0.511 nan 8.250 nan 0.000 0.474 66 L N 7.147 128.408 121.223 0.064 0.000 2.363 66 L HA 0.124 4.464 4.340 0.001 0.000 0.286 66 L C 0.633 177.380 176.870 -0.205 0.000 1.106 66 L CA 0.301 54.960 54.840 -0.302 0.000 0.859 66 L CB 0.224 42.066 42.059 -0.361 0.000 1.223 66 L HN 0.820 nan 8.230 nan 0.000 0.446 67 L N 2.897 124.012 121.223 -0.180 0.000 2.005 67 L HA 0.067 4.407 4.340 0.001 0.000 0.207 67 L C 0.391 177.204 176.870 -0.094 0.000 1.072 67 L CA 1.016 55.806 54.840 -0.083 0.000 0.744 67 L CB -0.248 41.802 42.059 -0.015 0.000 0.895 67 L HN 0.620 nan 8.230 nan 0.000 0.433 68 D N -2.345 117.967 120.400 -0.147 0.000 2.639 68 D HA 0.344 4.985 4.640 0.001 0.000 0.271 68 D C -1.448 174.777 176.300 -0.125 0.000 1.254 68 D CA -0.309 53.636 54.000 -0.092 0.000 0.810 68 D CB 3.461 44.256 40.800 -0.008 0.000 1.351 68 D HN -0.329 nan 8.370 nan 0.000 0.427 69 V N 1.955 121.835 119.914 -0.056 0.000 2.409 69 V HA 0.440 4.560 4.120 0.001 0.000 0.290 69 V C -0.818 175.310 176.094 0.056 0.000 1.017 69 V CA -0.424 61.863 62.300 -0.022 0.000 0.841 69 V CB 1.039 32.838 31.823 -0.040 0.000 1.003 69 V HN 0.371 nan 8.190 nan 0.000 0.426 70 I N 6.759 127.399 120.570 0.118 0.000 2.312 70 I HA 0.397 4.568 4.170 0.001 0.000 0.290 70 I C -0.486 175.810 176.117 0.298 0.000 1.008 70 I CA -0.489 60.923 61.300 0.187 0.000 1.226 70 I CB 0.973 39.077 38.000 0.174 0.000 1.371 70 I HN 0.604 nan 8.210 nan 0.000 0.468 71 H N 5.675 124.816 119.070 0.118 0.000 2.541 71 H HA 0.577 5.134 4.556 0.001 0.000 0.316 71 H C -0.853 174.541 175.328 0.110 0.000 1.043 71 H CA -0.664 55.448 56.048 0.106 0.000 1.232 71 H CB 0.871 30.670 29.762 0.062 0.000 1.406 71 H HN 0.677 nan 8.280 nan 0.000 0.469 72 T N 1.207 115.801 114.554 0.066 0.000 2.956 72 T HA 0.221 4.571 4.350 0.001 0.000 0.312 72 T C 0.237 174.925 174.700 -0.020 0.000 1.151 72 T CA -1.074 61.023 62.100 -0.004 0.000 1.024 72 T CB 1.487 70.434 68.868 0.133 0.000 1.140 72 T HN 0.648 nan 8.240 nan 0.000 0.473 73 E N 0.961 121.128 120.200 -0.056 0.000 2.405 73 E HA -0.389 3.961 4.350 0.001 0.000 0.240 73 E C 0.254 176.843 176.600 -0.018 0.000 1.269 73 E CA 1.167 57.551 56.400 -0.027 0.000 0.716 73 E CB -1.335 28.375 29.700 0.017 0.000 1.228 73 E HN 0.867 nan 8.360 nan 0.000 0.393 74 N N -1.814 116.856 118.700 -0.050 0.000 2.967 74 N HA -0.214 4.526 4.740 0.001 0.000 0.218 74 N C -0.119 175.439 175.510 0.081 0.000 0.870 74 N CA 1.718 54.797 53.050 0.048 0.000 1.030 74 N CB -0.586 37.926 38.487 0.042 0.000 1.027 74 N HN 0.284 nan 8.380 nan 0.000 0.603 75 K N 0.548 120.962 120.400 0.023 0.000 2.350 75 K HA 0.359 4.679 4.320 0.001 0.000 0.279 75 K C -0.664 175.897 176.600 -0.066 0.000 1.027 75 K CA -0.220 56.009 56.287 -0.096 0.000 0.969 75 K CB 0.460 32.868 32.500 -0.154 0.000 0.954 75 K HN 0.147 nan 8.250 nan 0.000 0.474 76 L N 4.820 125.926 121.223 -0.194 0.000 2.334 76 L HA 0.456 4.797 4.340 0.001 0.000 0.276 76 L C -1.789 174.871 176.870 -0.350 0.000 1.014 76 L CA -0.326 54.463 54.840 -0.086 0.000 0.815 76 L CB 1.020 43.097 42.059 0.030 0.000 1.268 76 L HN 0.554 nan 8.230 nan 0.000 0.428 77 Y N 4.832 125.175 120.300 0.070 0.000 2.373 77 Y HA 0.597 5.147 4.550 0.001 0.000 0.336 77 Y C -0.808 175.075 175.900 -0.027 0.000 0.979 77 Y CA -0.822 57.289 58.100 0.017 0.000 1.080 77 Y CB 1.693 40.134 38.460 -0.032 0.000 1.190 77 Y HN 0.345 nan 8.280 nan 0.000 0.446 78 L N 4.356 125.652 121.223 0.121 0.000 2.296 78 L HA 0.692 5.033 4.340 0.001 0.000 0.286 78 L C -0.776 176.024 176.870 -0.116 0.000 1.023 78 L CA -1.229 53.568 54.840 -0.071 0.000 0.812 78 L CB 1.410 43.416 42.059 -0.088 0.000 1.223 78 L HN 0.329 nan 8.230 nan 0.000 0.421 79 V N 3.149 122.898 119.914 -0.275 0.000 2.394 79 V HA 0.469 4.590 4.120 0.001 0.000 0.282 79 V C -0.393 175.550 176.094 -0.252 0.000 1.031 79 V CA -0.278 61.899 62.300 -0.205 0.000 0.881 79 V CB 1.217 32.927 31.823 -0.188 0.000 0.982 79 V HN 0.410 nan 8.190 nan 0.000 0.451 80 F N 1.202 121.156 119.950 0.007 0.000 2.593 80 F HA 0.438 4.965 4.527 0.001 0.000 0.320 80 F C 0.520 176.358 175.800 0.063 0.000 1.060 80 F CA -0.854 57.164 58.000 0.031 0.000 0.940 80 F CB 1.528 40.543 39.000 0.025 0.000 1.268 80 F HN 0.545 nan 8.300 nan 0.000 0.475 81 E N 1.508 121.880 120.200 0.287 0.000 2.459 81 E HA -0.014 4.337 4.350 0.001 0.000 0.264 81 E C -1.550 175.184 176.600 0.222 0.000 1.055 81 E CA 0.008 56.535 56.400 0.212 0.000 0.957 81 E CB 0.621 30.412 29.700 0.151 0.000 0.952 81 E HN 0.470 nan 8.360 nan 0.000 0.448 82 F N 4.251 124.230 119.950 0.047 0.000 2.458 82 F HA 0.459 4.987 4.527 0.001 0.000 0.336 82 F C -1.534 174.241 175.800 -0.042 0.000 1.114 82 F CA -0.811 57.180 58.000 -0.016 0.000 0.987 82 F CB 0.798 39.767 39.000 -0.052 0.000 1.130 82 F HN 0.341 nan 8.300 nan 0.000 0.458 83 L N 5.399 126.085 121.223 -0.896 0.000 2.341 83 L HA 0.371 4.712 4.340 0.001 0.000 0.267 83 L C 0.093 176.388 176.870 -0.958 0.000 1.009 83 L CA -0.469 54.020 54.840 -0.586 0.000 0.819 83 L CB 1.932 43.804 42.059 -0.313 0.000 1.323 83 L HN 0.657 nan 8.230 nan 0.000 0.425 84 H N -0.479 118.331 119.070 -0.433 0.000 2.548 84 H HA 0.299 4.856 4.556 0.001 0.000 0.265 84 H C -0.165 175.074 175.328 -0.147 0.000 0.969 84 H CA 0.322 56.238 56.048 -0.220 0.000 1.155 84 H CB 0.479 30.250 29.762 0.014 0.000 1.394 84 H HN 0.459 nan 8.280 nan 0.000 0.570 85 Q N 0.392 120.147 119.800 -0.076 0.000 2.578 85 Q HA 0.188 4.528 4.340 0.001 0.000 0.284 85 Q C -1.800 174.144 176.000 -0.094 0.000 0.960 85 Q CA -0.964 54.814 55.803 -0.042 0.000 0.809 85 Q CB 1.854 30.604 28.738 0.021 0.000 1.462 85 Q HN 0.281 nan 8.270 nan 0.000 0.392 86 D N 0.690 121.056 120.400 -0.057 0.000 2.414 86 D HA 0.206 4.846 4.640 0.001 0.000 0.241 86 D C 0.350 176.643 176.300 -0.012 0.000 1.008 86 D CA -0.724 53.231 54.000 -0.076 0.000 1.001 86 D CB 0.864 41.616 40.800 -0.080 0.000 1.277 86 D HN 0.479 nan 8.370 nan 0.000 0.538 87 L N 0.157 121.357 121.223 -0.037 0.000 2.291 87 L HA 0.072 4.413 4.340 0.001 0.000 0.214 87 L C 1.967 178.914 176.870 0.128 0.000 1.120 87 L CA 1.579 56.449 54.840 0.051 0.000 0.799 87 L CB -0.559 41.484 42.059 -0.027 0.000 0.925 87 L HN 0.586 nan 8.230 nan 0.000 0.446 88 K N -0.030 120.406 120.400 0.060 0.000 2.001 88 K HA -0.252 4.069 4.320 0.001 0.000 0.208 88 K C 2.257 178.906 176.600 0.081 0.000 1.048 88 K CA 1.734 58.060 56.287 0.065 0.000 0.932 88 K CB -0.115 32.401 32.500 0.027 0.000 0.715 88 K HN 0.317 nan 8.250 nan 0.000 0.437 89 K N -0.192 120.257 120.400 0.081 0.000 2.147 89 K HA -0.179 4.142 4.320 0.001 0.000 0.205 89 K C 1.939 178.614 176.600 0.124 0.000 1.049 89 K CA 1.354 57.691 56.287 0.083 0.000 0.936 89 K CB -0.251 32.294 32.500 0.074 0.000 0.722 89 K HN 0.145 nan 8.250 nan 0.000 0.446 90 F N 1.086 121.053 119.950 0.028 0.000 2.206 90 F HA 0.025 4.553 4.527 0.001 0.000 0.298 90 F C 1.934 177.773 175.800 0.066 0.000 1.090 90 F CA 1.173 59.205 58.000 0.053 0.000 1.323 90 F CB -0.073 38.969 39.000 0.070 0.000 1.028 90 F HN -0.025 nan 8.300 nan 0.000 0.492 91 M N 0.037 119.663 119.600 0.043 0.000 2.117 91 M HA -0.212 4.269 4.480 0.001 0.000 0.262 91 M C 1.737 177.993 176.300 -0.073 0.000 1.065 91 M CA 1.796 57.079 55.300 -0.029 0.000 1.114 91 M CB -0.578 32.072 32.600 0.082 0.000 1.361 91 M HN 0.063 nan 8.290 nan 0.000 0.408 92 D N 0.791 121.175 120.400 -0.027 0.000 2.087 92 D HA -0.131 4.510 4.640 0.001 0.000 0.192 92 D C 1.844 178.106 176.300 -0.063 0.000 0.993 92 D CA 1.756 55.741 54.000 -0.025 0.000 0.828 92 D CB -0.433 40.371 40.800 0.007 0.000 0.968 92 D HN 0.335 nan 8.370 nan 0.000 0.448 93 A N 0.030 122.800 122.820 -0.083 0.000 2.194 93 A HA -0.140 4.180 4.320 0.001 0.000 0.220 93 A C 2.185 179.660 177.584 -0.181 0.000 1.162 93 A CA 1.590 53.562 52.037 -0.108 0.000 0.674 93 A CB -0.250 18.700 19.000 -0.082 0.000 0.789 93 A HN 0.146 nan 8.150 nan 0.000 0.470 94 S N -1.877 113.673 115.700 -0.250 0.000 2.523 94 S HA 0.390 4.861 4.470 0.001 0.000 0.217 94 S C 1.981 176.506 174.600 -0.124 0.000 0.996 94 S CA 0.381 58.439 58.200 -0.236 0.000 0.921 94 S CB 0.114 63.091 63.200 -0.372 0.000 0.829 94 S HN 0.766 nan 8.310 nan 0.000 0.495 95 A N 1.881 124.646 122.820 -0.091 0.000 1.915 95 A HA -0.167 4.154 4.320 0.001 0.000 0.220 95 A C 1.856 179.414 177.584 -0.043 0.000 1.198 95 A CA 1.598 53.603 52.037 -0.053 0.000 0.647 95 A CB -0.696 18.283 19.000 -0.035 0.000 0.825 95 A HN 0.414 nan 8.150 nan 0.000 0.456 96 L N -1.463 119.735 121.223 -0.041 0.000 2.056 96 L HA -0.063 4.278 4.340 0.001 0.000 0.207 96 L C 2.607 179.457 176.870 -0.034 0.000 1.078 96 L CA 2.430 57.251 54.840 -0.032 0.000 0.749 96 L CB -0.937 41.105 42.059 -0.028 0.000 0.901 96 L HN 0.455 nan 8.230 nan 0.000 0.433 97 T N -1.794 112.735 114.554 -0.041 0.000 2.971 97 T HA 0.430 4.781 4.350 0.001 0.000 0.252 97 T C 0.699 175.377 174.700 -0.036 0.000 1.022 97 T CA 0.537 62.616 62.100 -0.035 0.000 0.980 97 T CB -0.213 68.636 68.868 -0.031 0.000 1.044 97 T HN 0.515 nan 8.240 nan 0.000 0.501 98 G N 1.573 110.342 108.800 -0.051 0.000 2.825 98 G HA2 -0.181 3.779 3.960 0.001 0.000 0.684 98 G HA3 -0.181 3.779 3.960 0.001 0.000 0.684 98 G C -0.431 174.448 174.900 -0.035 0.000 1.528 98 G CA -0.464 44.610 45.100 -0.043 0.000 0.963 98 G HN 0.562 nan 8.290 nan 0.000 0.577 99 I N 2.374 122.939 120.570 -0.009 0.000 2.556 99 I HA 0.172 4.342 4.170 0.001 0.000 0.284 99 I C -1.491 174.655 176.117 0.049 0.000 1.114 99 I CA -1.455 59.870 61.300 0.041 0.000 1.418 99 I CB 0.710 38.797 38.000 0.145 0.000 1.394 99 I HN 0.248 nan 8.210 nan 0.000 0.552 100 P HA -0.029 nan 4.420 nan 0.000 0.268 100 P C 0.586 177.903 177.300 0.028 0.000 1.205 100 P CA -0.341 62.773 63.100 0.023 0.000 0.771 100 P CB 0.701 32.408 31.700 0.010 0.000 0.858 101 L N 6.273 127.518 121.223 0.038 0.000 2.021 101 L HA -0.141 4.200 4.340 0.001 0.000 0.215 101 L C -0.962 175.915 176.870 0.012 0.000 1.074 101 L CA 2.687 57.564 54.840 0.063 0.000 0.760 101 L CB -2.122 39.982 42.059 0.075 0.000 0.889 101 L HN 0.385 nan 8.230 nan 0.000 0.433 102 P HA -0.166 nan 4.420 nan 0.000 0.218 102 P C 1.900 179.142 177.300 -0.097 0.000 1.148 102 P CA 1.107 64.159 63.100 -0.078 0.000 0.822 102 P CB -0.106 31.551 31.700 -0.072 0.000 0.784 103 L N -0.749 120.408 121.223 -0.110 0.000 2.056 103 L HA -0.077 4.263 4.340 0.001 0.000 0.207 103 L C 2.208 178.903 176.870 -0.291 0.000 1.078 103 L CA 1.593 56.281 54.840 -0.253 0.000 0.749 103 L CB -1.204 40.716 42.059 -0.231 0.000 0.901 103 L HN -0.136 nan 8.230 nan 0.000 0.433 104 I N -0.510 120.028 120.570 -0.054 0.000 2.163 104 I HA -0.352 3.819 4.170 0.001 0.000 0.243 104 I C 2.564 178.762 176.117 0.136 0.000 1.085 104 I CA 1.604 62.970 61.300 0.110 0.000 1.347 104 I CB -0.406 37.732 38.000 0.230 0.000 1.044 104 I HN 0.303 nan 8.210 nan 0.000 0.408 105 K N 0.392 120.845 120.400 0.088 0.000 2.057 105 K HA -0.207 4.114 4.320 0.001 0.000 0.207 105 K C 2.385 179.100 176.600 0.192 0.000 1.049 105 K CA 1.737 58.078 56.287 0.089 0.000 0.931 105 K CB -0.091 32.282 32.500 -0.210 0.000 0.714 105 K HN 0.139 nan 8.250 nan 0.000 0.440 106 S N -0.413 115.319 115.700 0.055 0.000 2.356 106 S HA -0.159 4.312 4.470 0.001 0.000 0.223 106 S C 1.893 176.635 174.600 0.238 0.000 1.032 106 S CA 1.048 59.303 58.200 0.092 0.000 1.005 106 S CB -0.344 62.835 63.200 -0.036 0.000 0.867 106 S HN 0.345 nan 8.310 nan 0.000 0.449 107 Y N 1.299 121.652 120.300 0.089 0.000 2.097 107 Y HA -0.045 4.505 4.550 0.001 0.000 0.282 107 Y C 2.385 178.321 175.900 0.060 0.000 1.152 107 Y CA 0.691 58.826 58.100 0.057 0.000 1.136 107 Y CB -1.489 36.999 38.460 0.048 0.000 0.975 107 Y HN 0.280 nan 8.280 nan 0.000 0.498 108 L N -0.504 120.873 121.223 0.256 0.000 2.013 108 L HA -0.273 4.067 4.340 0.001 0.000 0.212 108 L C 2.305 179.245 176.870 0.116 0.000 1.073 108 L CA 1.694 56.624 54.840 0.150 0.000 0.753 108 L CB -1.320 40.781 42.059 0.071 0.000 0.890 108 L HN 0.175 nan 8.230 nan 0.000 0.432 109 F N -0.002 119.930 119.950 -0.030 0.000 2.126 109 F HA -0.283 4.245 4.527 0.001 0.000 0.299 109 F C 2.510 178.171 175.800 -0.231 0.000 1.096 109 F CA 2.105 59.847 58.000 -0.430 0.000 1.255 109 F CB -0.256 38.459 39.000 -0.475 0.000 0.997 109 F HN 0.255 nan 8.300 nan 0.000 0.479 110 Q N 0.021 119.825 119.800 0.007 0.000 2.079 110 Q HA -0.163 4.177 4.340 0.001 0.000 0.200 110 Q C 2.347 178.286 176.000 -0.101 0.000 0.974 110 Q CA 1.801 57.578 55.803 -0.043 0.000 0.840 110 Q CB -0.330 28.456 28.738 0.079 0.000 0.898 110 Q HN 0.461 nan 8.270 nan 0.000 0.430 111 L N 0.385 121.562 121.223 -0.076 0.000 2.042 111 L HA -0.230 4.111 4.340 0.001 0.000 0.210 111 L C 2.321 179.099 176.870 -0.154 0.000 1.076 111 L CA 0.979 55.758 54.840 -0.101 0.000 0.749 111 L CB -0.470 41.541 42.059 -0.079 0.000 0.893 111 L HN 0.262 nan 8.230 nan 0.000 0.432 112 L N -0.794 120.310 121.223 -0.198 0.000 2.042 112 L HA -0.257 4.083 4.340 0.001 0.000 0.210 112 L C 2.817 179.520 176.870 -0.279 0.000 1.076 112 L CA 1.397 56.100 54.840 -0.229 0.000 0.749 112 L CB -0.449 41.453 42.059 -0.262 0.000 0.893 112 L HN 0.353 nan 8.230 nan 0.000 0.432 113 Q N -0.568 119.013 119.800 -0.364 0.000 2.050 113 Q HA -0.161 4.180 4.340 0.001 0.000 0.202 113 Q C 2.299 178.097 176.000 -0.337 0.000 0.980 113 Q CA 1.442 57.065 55.803 -0.299 0.000 0.840 113 Q CB -0.522 28.069 28.738 -0.246 0.000 0.898 113 Q HN 0.627 nan 8.270 nan 0.000 0.424 114 G N 1.583 110.181 108.800 -0.337 0.000 2.574 114 G HA2 -0.290 3.670 3.960 0.001 0.000 0.220 114 G HA3 -0.290 3.670 3.960 0.001 0.000 0.220 114 G C 1.415 176.178 174.900 -0.227 0.000 1.173 114 G CA 1.000 45.864 45.100 -0.393 0.000 0.772 114 G HN 0.206 nan 8.290 nan 0.000 0.585 115 L N 0.462 121.555 121.223 -0.217 0.000 2.093 115 L HA 0.008 4.349 4.340 0.001 0.000 0.208 115 L C 3.432 180.069 176.870 -0.388 0.000 1.085 115 L CA 0.862 55.488 54.840 -0.357 0.000 0.755 115 L CB -0.424 41.410 42.059 -0.374 0.000 0.904 115 L HN 0.345 nan 8.230 nan 0.000 0.435 116 A N -0.186 122.521 122.820 -0.189 0.000 1.933 116 A HA -0.261 4.059 4.320 0.001 0.000 0.218 116 A C 2.124 179.729 177.584 0.036 0.000 1.175 116 A CA 1.325 53.330 52.037 -0.054 0.000 0.628 116 A CB -0.708 18.268 19.000 -0.040 0.000 0.814 116 A HN 0.368 nan 8.150 nan 0.000 0.444 117 F N 0.290 120.152 119.950 -0.146 0.000 2.046 117 F HA -0.244 4.284 4.527 0.001 0.000 0.297 117 F C 2.577 178.420 175.800 0.071 0.000 1.123 117 F CA 1.398 59.373 58.000 -0.040 0.000 1.199 117 F CB -0.990 37.869 39.000 -0.236 0.000 0.972 117 F HN 0.316 nan 8.300 nan 0.000 0.474 118 C N 0.468 119.775 119.300 0.011 0.000 2.336 118 C HA -0.326 4.135 4.460 0.001 0.000 0.275 118 C C 2.827 177.884 174.990 0.111 0.000 1.175 118 C CA 2.066 61.100 59.018 0.027 0.000 1.771 118 C CB -1.675 26.175 27.740 0.183 0.000 2.030 118 C HN 0.580 nan 8.230 nan 0.000 0.442 119 H N 0.087 119.193 119.070 0.059 0.000 2.321 119 H HA -0.139 4.417 4.556 0.001 0.000 0.300 119 H C 2.478 177.799 175.328 -0.013 0.000 1.087 119 H CA 1.567 57.644 56.048 0.049 0.000 1.319 119 H CB -0.204 29.598 29.762 0.065 0.000 1.379 119 H HN 0.642 nan 8.280 nan 0.000 0.501 120 S N 0.419 116.161 115.700 0.069 0.000 2.419 120 S HA -0.192 4.279 4.470 0.001 0.000 0.233 120 S C 1.344 175.813 174.600 -0.219 0.000 1.016 120 S CA 1.356 59.509 58.200 -0.078 0.000 0.974 120 S CB -0.419 62.710 63.200 -0.119 0.000 0.786 120 S HN 0.524 nan 8.310 nan 0.000 0.492 121 H N 1.318 120.278 119.070 -0.183 0.000 2.526 121 H HA 0.392 4.949 4.556 0.001 0.000 0.274 121 H C 0.565 175.832 175.328 -0.101 0.000 0.999 121 H CA 0.116 56.047 56.048 -0.194 0.000 1.157 121 H CB 0.205 29.752 29.762 -0.357 0.000 1.407 121 H HN 0.141 nan 8.280 nan 0.000 0.568 122 R N -1.507 119.022 120.500 0.048 0.000 3.954 122 R HA -0.128 4.212 4.340 0.001 0.000 0.422 122 R C -0.773 175.577 176.300 0.083 0.000 1.091 122 R CA 0.510 56.639 56.100 0.048 0.000 1.168 122 R CB -2.699 27.610 30.300 0.015 0.000 1.752 122 R HN 0.111 nan 8.270 nan 0.000 0.547 123 V N 3.297 123.285 119.914 0.123 0.000 2.407 123 V HA 0.415 4.536 4.120 0.001 0.000 0.278 123 V C 1.014 177.323 176.094 0.358 0.000 1.037 123 V CA -0.527 61.874 62.300 0.167 0.000 0.900 123 V CB 1.633 33.486 31.823 0.051 0.000 0.983 123 V HN 0.100 nan 8.190 nan 0.000 0.459 124 L N 3.214 124.643 121.223 0.344 0.000 2.331 124 L HA 0.560 4.900 4.340 0.001 0.000 0.275 124 L C 1.324 178.462 176.870 0.447 0.000 1.022 124 L CA -0.784 54.309 54.840 0.422 0.000 0.812 124 L CB 0.991 43.219 42.059 0.282 0.000 1.257 124 L HN 0.598 nan 8.230 nan 0.000 0.435 125 H N 2.392 121.580 119.070 0.196 0.000 2.343 125 H HA -0.035 4.521 4.556 0.001 0.000 0.303 125 H C 1.601 176.953 175.328 0.040 0.000 1.068 125 H CA 1.749 57.692 56.048 -0.175 0.000 1.359 125 H CB 0.525 29.894 29.762 -0.655 0.000 1.402 125 H HN 0.781 nan 8.280 nan 0.000 0.515 126 R N 0.069 120.749 120.500 0.300 0.000 3.621 126 R HA -0.177 4.163 4.340 0.001 0.000 0.410 126 R C -0.758 175.686 176.300 0.240 0.000 0.541 126 R CA 1.699 57.960 56.100 0.269 0.000 1.518 126 R CB -1.703 28.768 30.300 0.284 0.000 2.022 126 R HN 0.467 nan 8.270 nan 0.000 0.356 127 D N 0.674 121.301 120.400 0.378 0.000 2.997 127 D HA 0.336 4.976 4.640 0.001 0.000 0.362 127 D C -0.353 176.018 176.300 0.119 0.000 1.298 127 D CA -0.222 53.935 54.000 0.262 0.000 0.756 127 D CB 0.145 41.092 40.800 0.246 0.000 1.216 127 D HN 0.203 nan 8.370 nan 0.000 0.496 128 L N 1.734 122.895 121.223 -0.102 0.000 2.416 128 L HA 0.319 4.660 4.340 0.001 0.000 0.272 128 L C 0.511 177.203 176.870 -0.297 0.000 1.161 128 L CA 0.378 54.994 54.840 -0.373 0.000 0.845 128 L CB 0.502 42.350 42.059 -0.353 0.000 1.119 128 L HN 0.156 nan 8.230 nan 0.000 0.464 129 K N 1.838 121.994 120.400 -0.406 0.000 2.625 129 K HA 0.328 4.649 4.320 0.001 0.000 0.284 129 K C -2.812 173.526 176.600 -0.436 0.000 0.984 129 K CA -1.510 54.393 56.287 -0.639 0.000 0.865 129 K CB 1.186 33.466 32.500 -0.367 0.000 1.468 129 K HN -0.050 nan 8.250 nan 0.000 0.407 130 P HA -0.271 nan 4.420 nan 0.000 0.218 130 P C 0.777 177.991 177.300 -0.143 0.000 1.146 130 P CA 1.474 64.454 63.100 -0.200 0.000 0.820 130 P CB 0.121 31.771 31.700 -0.082 0.000 0.778 131 Q N -2.277 117.443 119.800 -0.133 0.000 2.424 131 Q HA 0.070 4.410 4.340 0.001 0.000 0.204 131 Q C 0.741 176.675 176.000 -0.110 0.000 0.933 131 Q CA 0.604 56.348 55.803 -0.099 0.000 0.929 131 Q CB -0.638 28.055 28.738 -0.074 0.000 1.037 131 Q HN 0.216 nan 8.270 nan 0.000 0.511 132 N N 0.907 119.528 118.700 -0.131 0.000 2.362 132 N HA 0.226 4.967 4.740 0.001 0.000 0.204 132 N C -0.693 174.716 175.510 -0.168 0.000 1.166 132 N CA 0.284 53.260 53.050 -0.123 0.000 0.831 132 N CB 0.336 38.759 38.487 -0.106 0.000 1.008 132 N HN 0.264 nan 8.380 nan 0.000 0.472 133 L N 0.941 122.058 121.223 -0.177 0.000 2.356 133 L HA 0.510 4.850 4.340 0.001 0.000 0.277 133 L C -0.633 176.120 176.870 -0.195 0.000 0.996 133 L CA -0.603 54.119 54.840 -0.196 0.000 0.822 133 L CB 1.909 43.840 42.059 -0.214 0.000 1.256 133 L HN -0.240 nan 8.230 nan 0.000 0.413 134 L N 4.600 125.702 121.223 -0.201 0.000 2.354 134 L HA 0.669 5.009 4.340 0.001 0.000 0.269 134 L C -0.285 176.441 176.870 -0.241 0.000 1.005 134 L CA -0.758 53.958 54.840 -0.208 0.000 0.819 134 L CB 2.283 44.221 42.059 -0.201 0.000 1.311 134 L HN 0.528 nan 8.230 nan 0.000 0.423 135 I N -0.610 119.815 120.570 -0.241 0.000 2.797 135 I HA 0.684 4.855 4.170 0.001 0.000 0.307 135 I C -0.888 175.140 176.117 -0.149 0.000 1.033 135 I CA -0.654 60.494 61.300 -0.254 0.000 1.071 135 I CB 2.063 39.837 38.000 -0.376 0.000 1.255 135 I HN 0.670 nan 8.210 nan 0.000 0.445 136 N N 0.088 118.722 118.700 -0.111 0.000 2.966 136 N HA 0.366 5.107 4.740 0.001 0.000 0.314 136 N C 0.442 175.909 175.510 -0.070 0.000 1.397 136 N CA -0.233 52.783 53.050 -0.057 0.000 0.776 136 N CB 0.567 39.046 38.487 -0.014 0.000 1.576 136 N HN 0.711 nan 8.380 nan 0.000 0.592 137 T N -3.400 111.111 114.554 -0.071 0.000 3.072 137 T HA -0.088 4.263 4.350 0.001 0.000 0.266 137 T C 0.669 175.344 174.700 -0.041 0.000 1.127 137 T CA 0.904 62.959 62.100 -0.075 0.000 1.107 137 T CB -0.523 68.284 68.868 -0.102 0.000 0.910 137 T HN 0.749 nan 8.240 nan 0.000 0.513 138 E N 1.277 121.462 120.200 -0.025 0.000 2.403 138 E HA 0.363 4.713 4.350 0.001 0.000 0.188 138 E C 1.324 177.928 176.600 0.006 0.000 1.056 138 E CA 0.123 56.517 56.400 -0.010 0.000 0.892 138 E CB -0.420 29.276 29.700 -0.007 0.000 1.049 138 E HN 0.548 nan 8.360 nan 0.000 0.465 139 G N 0.609 109.419 108.800 0.017 0.000 2.141 139 G HA2 -0.250 3.711 3.960 0.001 0.000 0.231 139 G HA3 -0.250 3.711 3.960 0.001 0.000 0.231 139 G C 0.288 175.268 174.900 0.133 0.000 0.984 139 G CA -0.083 45.056 45.100 0.066 0.000 0.660 139 G HN 0.661 nan 8.290 nan 0.000 0.525 140 A N -0.352 122.501 122.820 0.055 0.000 2.304 140 A HA 0.876 5.197 4.320 0.001 0.000 0.301 140 A C -0.057 177.471 177.584 -0.093 0.000 1.132 140 A CA -0.134 51.912 52.037 0.016 0.000 0.819 140 A CB 1.156 20.148 19.000 -0.014 0.000 1.094 140 A HN 1.367 nan 8.150 nan 0.000 0.492 141 I N 0.578 121.068 120.570 -0.132 0.000 2.647 141 I HA 0.553 4.724 4.170 0.001 0.000 0.295 141 I C -0.995 175.031 176.117 -0.151 0.000 1.078 141 I CA -0.616 60.507 61.300 -0.296 0.000 1.048 141 I CB 1.878 39.504 38.000 -0.624 0.000 1.239 141 I HN 0.665 nan 8.210 nan 0.000 0.421 142 K N 6.894 127.205 120.400 -0.148 0.000 2.464 142 K HA 0.516 4.836 4.320 0.001 0.000 0.253 142 K C -1.609 174.952 176.600 -0.065 0.000 0.933 142 K CA -0.788 55.463 56.287 -0.061 0.000 0.801 142 K CB 2.583 35.057 32.500 -0.043 0.000 1.271 142 K HN 0.450 nan 8.250 nan 0.000 0.430 143 L N 2.001 123.231 121.223 0.012 0.000 2.331 143 L HA 0.479 4.820 4.340 0.001 0.000 0.278 143 L C 0.097 177.037 176.870 0.117 0.000 1.106 143 L CA -0.222 54.622 54.840 0.007 0.000 0.824 143 L CB 1.123 43.218 42.059 0.060 0.000 1.142 143 L HN 0.648 nan 8.230 nan 0.000 0.443 144 A N 1.644 124.494 122.820 0.050 0.000 2.401 144 A HA 0.610 4.930 4.320 0.001 0.000 0.310 144 A C -0.419 177.216 177.584 0.085 0.000 1.075 144 A CA -0.446 51.600 52.037 0.015 0.000 0.746 144 A CB 1.117 20.046 19.000 -0.118 0.000 1.277 144 A HN 0.758 nan 8.150 nan 0.000 0.425 145 D N -0.865 119.489 120.400 -0.076 0.000 2.990 145 D HA -0.169 4.471 4.640 0.001 0.000 0.245 145 D C -1.167 175.071 176.300 -0.104 0.000 1.120 145 D CA 1.133 55.047 54.000 -0.144 0.000 0.838 145 D CB -1.050 39.655 40.800 -0.159 0.000 1.000 145 D HN 0.565 nan 8.370 nan 0.000 0.420 146 F N 1.106 120.937 119.950 -0.197 0.000 2.532 146 F HA 0.565 5.092 4.527 0.001 0.000 0.365 146 F C 1.106 176.794 175.800 -0.187 0.000 1.112 146 F CA -0.191 57.623 58.000 -0.309 0.000 1.082 146 F CB 0.925 39.925 39.000 0.001 0.000 1.319 146 F HN 0.341 nan 8.300 nan 0.000 0.457 147 G N 4.704 113.643 108.800 0.232 0.000 2.176 147 G HA2 -0.226 3.734 3.960 0.001 0.000 0.232 147 G HA3 -0.226 3.734 3.960 0.001 0.000 0.232 147 G C 0.707 175.664 174.900 0.096 0.000 0.986 147 G CA 0.137 45.362 45.100 0.209 0.000 0.643 147 G HN 0.540 nan 8.290 nan 0.000 0.522 148 L N 0.408 121.657 121.223 0.044 0.000 2.633 148 L HA 0.126 4.467 4.340 0.001 0.000 0.235 148 L C 2.859 179.878 176.870 0.247 0.000 1.163 148 L CA 1.805 56.680 54.840 0.059 0.000 0.859 148 L CB -1.405 40.449 42.059 -0.341 0.000 0.973 148 L HN 0.555 nan 8.230 nan 0.000 0.451 149 A N 0.633 123.560 122.820 0.178 0.000 1.825 149 A HA -0.161 4.160 4.320 0.001 0.000 0.214 149 A C 1.937 179.628 177.584 0.177 0.000 1.206 149 A CA 0.927 53.086 52.037 0.203 0.000 0.609 149 A CB -0.309 18.791 19.000 0.167 0.000 0.851 149 A HN 0.249 nan 8.150 nan 0.000 0.445 150 R N -0.001 120.569 120.500 0.115 0.000 3.192 150 R HA 0.447 4.788 4.340 0.001 0.000 0.264 150 R C 1.109 177.413 176.300 0.006 0.000 1.464 150 R CA 0.542 56.683 56.100 0.068 0.000 1.309 150 R CB -0.483 29.841 30.300 0.041 0.000 1.283 150 R HN 0.544 nan 8.270 nan 0.000 0.584 151 A N -0.466 122.377 122.820 0.038 0.000 1.908 151 A HA 0.211 4.531 4.320 0.001 0.000 0.217 151 A C 0.780 178.209 177.584 -0.259 0.000 1.378 151 A CA 0.863 52.759 52.037 -0.236 0.000 0.613 151 A CB -0.049 18.858 19.000 -0.157 0.000 1.053 151 A HN 0.324 nan 8.150 nan 0.000 0.484 152 F N -2.008 117.985 119.950 0.071 0.000 2.027 152 F HA 0.564 5.091 4.527 0.001 0.000 0.213 152 F C 1.376 177.208 175.800 0.054 0.000 1.294 152 F CA -0.804 57.227 58.000 0.052 0.000 1.211 152 F CB -0.465 38.562 39.000 0.045 0.000 2.009 152 F HN 0.369 nan 8.300 nan 0.000 0.111 160 T N -2.532 111.995 114.554 -0.044 0.000 3.015 160 T HA 0.387 4.738 4.350 0.001 0.000 0.250 160 T C 1.858 176.532 174.700 -0.042 0.000 1.057 160 T CA 3.023 65.100 62.100 -0.038 0.000 1.066 160 T CB -0.816 68.029 68.868 -0.038 0.000 0.959 160 T HN 2.503 nan 8.240 nan 0.000 0.488 161 H N -0.087 118.951 119.070 -0.054 0.000 4.188 161 H HA -0.224 4.332 4.556 0.001 0.000 0.157 161 H C 0.594 175.889 175.328 -0.055 0.000 0.845 161 H CA 2.338 58.354 56.048 -0.053 0.000 1.246 161 H CB -2.496 27.242 29.762 -0.040 0.000 0.933 161 H HN 1.066 nan 8.280 nan 0.000 0.413 162 E N 1.214 121.381 120.200 -0.054 0.000 2.765 162 E HA 0.259 4.610 4.350 0.001 0.000 0.256 162 E C 1.016 177.573 176.600 -0.073 0.000 0.935 162 E CA 0.595 56.959 56.400 -0.058 0.000 0.954 162 E CB 0.573 30.238 29.700 -0.059 0.000 0.908 162 E HN 1.725 nan 8.360 nan 0.000 0.500 163 V N 4.116 123.987 119.914 -0.072 0.000 2.673 163 V HA 0.111 4.231 4.120 0.001 0.000 0.303 163 V C 0.070 176.101 176.094 -0.104 0.000 1.046 163 V CA -0.485 61.767 62.300 -0.080 0.000 1.126 163 V CB 0.920 32.702 31.823 -0.067 0.000 0.934 163 V HN 0.548 nan 8.190 nan 0.000 0.487 164 V N 5.915 125.768 119.914 -0.101 0.000 2.775 164 V HA 0.329 4.449 4.120 0.001 0.000 0.299 164 V C 1.030 177.046 176.094 -0.130 0.000 1.062 164 V CA 0.255 62.490 62.300 -0.109 0.000 1.063 164 V CB 1.262 33.032 31.823 -0.089 0.000 0.994 164 V HN 1.200 nan 8.190 nan 0.000 0.483 165 T N 2.191 116.638 114.554 -0.178 0.000 2.910 165 T HA 0.492 4.843 4.350 0.001 0.000 0.293 165 T C 0.584 175.238 174.700 -0.077 0.000 1.015 165 T CA -0.521 61.411 62.100 -0.280 0.000 1.094 165 T CB 0.862 69.351 68.868 -0.630 0.000 0.968 165 T HN 0.408 nan 8.240 nan 0.000 0.521 166 L N 0.191 121.410 121.223 -0.006 0.000 2.664 166 L HA 0.237 4.577 4.340 0.001 0.000 0.233 166 L C 1.600 178.596 176.870 0.210 0.000 1.113 166 L CA -0.348 54.557 54.840 0.109 0.000 0.896 166 L CB -0.096 42.026 42.059 0.105 0.000 1.163 166 L HN 0.690 nan 8.230 nan 0.000 0.497 167 W N -0.054 121.149 121.300 -0.161 0.000 2.421 167 W HA -0.148 4.513 4.660 0.001 0.000 0.270 167 W C 1.582 177.785 176.519 -0.526 0.000 1.233 167 W CA 0.637 57.741 57.345 -0.401 0.000 1.226 167 W CB -0.714 28.326 29.460 -0.699 0.000 1.121 167 W HN 0.214 nan 8.180 nan 0.000 0.579 168 Y N -1.180 119.359 120.300 0.398 0.000 2.467 168 Y HA 0.290 4.840 4.550 0.001 0.000 0.250 168 Y C 1.083 177.198 175.900 0.358 0.000 1.155 168 Y CA -0.881 57.436 58.100 0.360 0.000 1.249 168 Y CB -0.549 38.048 38.460 0.228 0.000 1.146 168 Y HN -0.383 nan 8.280 nan 0.000 0.524 169 R N 1.838 122.511 120.500 0.288 0.000 2.449 169 R HA 0.376 4.716 4.340 0.001 0.000 0.296 169 R C 0.356 176.597 176.300 -0.098 0.000 1.047 169 R CA -0.048 56.114 56.100 0.105 0.000 1.018 169 R CB 0.320 30.627 30.300 0.011 0.000 0.962 169 R HN 0.262 nan 8.270 nan 0.000 0.428 170 A N 6.609 129.234 122.820 -0.325 0.000 2.498 170 A HA 0.141 4.461 4.320 0.001 0.000 0.239 170 A C -1.420 175.782 177.584 -0.637 0.000 1.068 170 A CA -1.174 50.317 52.037 -0.911 0.000 0.766 170 A CB 0.115 18.811 19.000 -0.506 0.000 1.003 170 A HN 0.655 nan 8.150 nan 0.000 0.497 171 P HA -0.224 nan 4.420 nan 0.000 0.216 171 P C 1.129 178.483 177.300 0.091 0.000 1.150 171 P CA 1.632 64.606 63.100 -0.209 0.000 0.837 171 P CB 0.027 31.741 31.700 0.023 0.000 0.786 172 E N 0.767 121.076 120.200 0.182 0.000 2.110 172 E HA -0.164 4.187 4.350 0.001 0.000 0.193 172 E C 2.147 178.805 176.600 0.097 0.000 0.988 172 E CA 1.121 57.703 56.400 0.304 0.000 0.804 172 E CB -1.310 28.610 29.700 0.366 0.000 0.745 172 E HN 0.298 nan 8.360 nan 0.000 0.458 173 I N 1.183 121.707 120.570 -0.076 0.000 2.226 173 I HA -0.257 3.914 4.170 0.001 0.000 0.245 173 I C 2.722 178.805 176.117 -0.058 0.000 1.100 173 I CA 1.003 62.220 61.300 -0.138 0.000 1.374 173 I CB -0.353 37.449 38.000 -0.329 0.000 1.057 173 I HN 0.020 nan 8.210 nan 0.000 0.413 174 L N 0.221 121.405 121.223 -0.066 0.000 2.131 174 L HA -0.174 4.166 4.340 0.001 0.000 0.210 174 L C 2.150 179.029 176.870 0.016 0.000 1.092 174 L CA 1.132 55.944 54.840 -0.046 0.000 0.759 174 L CB -0.421 41.584 42.059 -0.091 0.000 0.903 174 L HN 0.292 nan 8.230 nan 0.000 0.435 175 L N -0.323 120.939 121.223 0.066 0.000 2.591 175 L HA 0.181 4.521 4.340 0.001 0.000 0.228 175 L C 1.147 178.063 176.870 0.077 0.000 1.133 175 L CA 0.417 55.322 54.840 0.108 0.000 0.880 175 L CB -0.212 41.921 42.059 0.123 0.000 1.033 175 L HN 0.454 nan 8.230 nan 0.000 0.450 176 G N -0.457 108.378 108.800 0.059 0.000 2.141 176 G HA2 -0.256 3.704 3.960 0.001 0.000 0.195 176 G HA3 -0.256 3.704 3.960 0.001 0.000 0.195 176 G C 0.067 175.003 174.900 0.061 0.000 1.012 176 G CA -0.189 44.939 45.100 0.048 0.000 0.696 176 G HN 0.280 nan 8.290 nan 0.000 0.508 177 C N 0.520 119.885 119.300 0.109 0.000 2.576 177 C HA 0.533 4.994 4.460 0.001 0.000 0.401 177 C C 2.057 177.149 174.990 0.170 0.000 1.314 177 C CA 0.303 59.413 59.018 0.153 0.000 1.855 177 C CB 0.368 28.255 27.740 0.244 0.000 2.537 177 C HN 0.577 nan 8.230 nan 0.000 0.578 178 K N 2.694 123.078 120.400 -0.026 0.000 2.116 178 K HA 0.020 4.340 4.320 0.001 0.000 0.203 178 K C -0.183 176.174 176.600 -0.404 0.000 1.052 178 K CA 1.328 57.428 56.287 -0.311 0.000 0.952 178 K CB 0.077 32.097 32.500 -0.800 0.000 0.729 178 K HN 0.768 nan 8.250 nan 0.000 0.446 179 Y N 0.755 121.053 120.300 -0.004 0.000 2.631 179 Y HA 0.146 4.697 4.550 0.001 0.000 0.361 179 Y C -0.711 175.139 175.900 -0.083 0.000 0.941 179 Y CA -1.638 56.397 58.100 -0.110 0.000 1.327 179 Y CB -0.413 38.026 38.460 -0.034 0.000 1.299 179 Y HN -0.003 nan 8.280 nan 0.000 0.578 180 Y N -1.449 118.952 120.300 0.169 0.000 2.295 180 Y HA 0.644 5.194 4.550 0.001 0.000 0.331 180 Y C 0.707 176.670 175.900 0.104 0.000 1.311 180 Y CA -1.610 56.568 58.100 0.130 0.000 1.430 180 Y CB 0.270 38.790 38.460 0.099 0.000 1.339 180 Y HN 0.138 nan 8.280 nan 0.000 0.552 181 S N -1.192 114.681 115.700 0.289 0.000 2.758 181 S HA 0.216 4.687 4.470 0.001 0.000 0.292 181 S C 1.153 175.824 174.600 0.119 0.000 1.131 181 S CA -0.200 58.086 58.200 0.142 0.000 0.997 181 S CB 0.756 64.007 63.200 0.085 0.000 1.111 181 S HN 0.986 nan 8.310 nan 0.000 0.552 182 T N -1.835 112.677 114.554 -0.069 0.000 2.837 182 T HA -0.235 4.116 4.350 0.001 0.000 0.266 182 T C 1.786 176.407 174.700 -0.131 0.000 1.077 182 T CA 1.552 63.432 62.100 -0.367 0.000 1.133 182 T CB -1.165 67.189 68.868 -0.856 0.000 0.830 182 T HN 0.965 nan 8.240 nan 0.000 0.512 183 A N 1.492 124.325 122.820 0.023 0.000 2.067 183 A HA 0.179 4.500 4.320 0.001 0.000 0.219 183 A C 2.705 180.393 177.584 0.173 0.000 1.158 183 A CA 1.327 53.430 52.037 0.110 0.000 0.661 183 A CB -0.925 18.136 19.000 0.102 0.000 0.801 183 A HN 0.903 nan 8.150 nan 0.000 0.452 184 V N -1.456 118.553 119.914 0.158 0.000 2.469 184 V HA -0.245 3.876 4.120 0.001 0.000 0.251 184 V C 1.654 177.884 176.094 0.226 0.000 1.064 184 V CA 2.587 64.978 62.300 0.151 0.000 1.066 184 V CB -0.805 31.041 31.823 0.039 0.000 0.667 184 V HN 0.418 nan 8.190 nan 0.000 0.461 185 D N 0.632 121.176 120.400 0.241 0.000 2.117 185 D HA -0.058 4.583 4.640 0.001 0.000 0.198 185 D C 2.267 178.701 176.300 0.224 0.000 0.982 185 D CA 1.569 55.715 54.000 0.243 0.000 0.828 185 D CB -0.186 40.808 40.800 0.324 0.000 0.967 185 D HN 0.435 nan 8.370 nan 0.000 0.464 186 I N 0.617 121.340 120.570 0.256 0.000 2.208 186 I HA -0.237 3.934 4.170 0.001 0.000 0.245 186 I C 2.388 178.639 176.117 0.222 0.000 1.097 186 I CA 0.861 62.285 61.300 0.207 0.000 1.363 186 I CB -0.948 37.172 38.000 0.200 0.000 1.051 186 I HN 0.300 nan 8.210 nan 0.000 0.413 187 W N 2.072 123.430 121.300 0.096 0.000 2.355 187 W HA -0.216 4.444 4.660 0.001 0.000 0.309 187 W C 2.556 179.159 176.519 0.140 0.000 1.206 187 W CA 1.812 59.217 57.345 0.100 0.000 1.284 187 W CB -0.365 29.145 29.460 0.083 0.000 1.145 187 W HN 0.080 nan 8.180 nan 0.000 0.502 188 S N 1.407 117.369 115.700 0.436 0.000 2.353 188 S HA -0.244 4.227 4.470 0.001 0.000 0.222 188 S C 1.740 176.438 174.600 0.165 0.000 1.035 188 S CA 1.653 60.059 58.200 0.344 0.000 1.025 188 S CB -1.019 62.339 63.200 0.264 0.000 0.902 188 S HN 0.235 nan 8.310 nan 0.000 0.440 189 L N 2.034 123.316 121.223 0.097 0.000 2.079 189 L HA -0.034 4.306 4.340 0.001 0.000 0.210 189 L C 2.216 179.143 176.870 0.095 0.000 1.081 189 L CA 1.905 56.778 54.840 0.055 0.000 0.752 189 L CB -1.298 40.779 42.059 0.029 0.000 0.896 189 L HN 0.343 nan 8.230 nan 0.000 0.433 190 G N -1.963 106.871 108.800 0.057 0.000 2.422 190 G HA2 -0.229 3.732 3.960 0.001 0.000 0.218 190 G HA3 -0.229 3.732 3.960 0.001 0.000 0.218 190 G C 1.617 176.492 174.900 -0.041 0.000 1.140 190 G CA 0.829 45.956 45.100 0.046 0.000 0.775 190 G HN 0.512 nan 8.290 nan 0.000 0.545 191 C N 0.297 119.552 119.300 -0.075 0.000 2.429 191 C HA 0.048 4.509 4.460 0.001 0.000 0.277 191 C C 2.799 177.867 174.990 0.131 0.000 1.262 191 C CA 0.448 59.455 59.018 -0.018 0.000 1.733 191 C CB -0.829 27.038 27.740 0.212 0.000 2.010 191 C HN 0.484 nan 8.230 nan 0.000 0.483 192 I N -0.216 120.463 120.570 0.181 0.000 2.353 192 I HA -0.137 4.033 4.170 0.001 0.000 0.248 192 I C 2.395 178.624 176.117 0.186 0.000 1.119 192 I CA 1.122 62.511 61.300 0.149 0.000 1.417 192 I CB -0.529 37.475 38.000 0.008 0.000 1.078 192 I HN 0.242 nan 8.210 nan 0.000 0.421 193 F N 2.416 122.369 119.950 0.005 0.000 2.069 193 F HA -0.238 4.289 4.527 0.001 0.000 0.298 193 F C 2.457 178.238 175.800 -0.032 0.000 1.113 193 F CA 1.450 59.454 58.000 0.006 0.000 1.214 193 F CB -0.917 38.069 39.000 -0.024 0.000 0.978 193 F HN 0.029 nan 8.300 nan 0.000 0.474 194 A N 0.055 122.749 122.820 -0.211 0.000 1.877 194 A HA -0.251 4.070 4.320 0.001 0.000 0.216 194 A C 2.266 179.732 177.584 -0.196 0.000 1.186 194 A CA 1.739 53.556 52.037 -0.367 0.000 0.620 194 A CB -1.174 17.575 19.000 -0.419 0.000 0.822 194 A HN 0.569 nan 8.150 nan 0.000 0.443 195 E N -0.615 119.531 120.200 -0.090 0.000 2.097 195 E HA -0.245 4.106 4.350 0.001 0.000 0.196 195 E C 2.046 178.665 176.600 0.032 0.000 1.000 195 E CA 1.723 58.115 56.400 -0.014 0.000 0.804 195 E CB -0.226 29.534 29.700 0.100 0.000 0.740 195 E HN 0.651 nan 8.360 nan 0.000 0.454 196 M N -0.234 119.424 119.600 0.098 0.000 2.159 196 M HA -0.161 4.320 4.480 0.001 0.000 0.263 196 M C 2.270 178.623 176.300 0.088 0.000 1.063 196 M CA 1.041 56.426 55.300 0.141 0.000 1.110 196 M CB 0.044 32.795 32.600 0.252 0.000 1.374 196 M HN 0.124 nan 8.290 nan 0.000 0.411 197 V N 0.027 119.960 119.914 0.032 0.000 2.346 197 V HA -0.193 3.928 4.120 0.001 0.000 0.244 197 V C 2.547 178.610 176.094 -0.051 0.000 1.037 197 V CA 2.248 64.539 62.300 -0.016 0.000 1.029 197 V CB -0.822 30.926 31.823 -0.125 0.000 0.663 197 V HN 0.616 nan 8.190 nan 0.000 0.454 198 T N -2.640 111.860 114.554 -0.089 0.000 3.043 198 T HA -0.067 4.284 4.350 0.001 0.000 0.263 198 T C 1.221 175.882 174.700 -0.065 0.000 1.094 198 T CA 0.563 62.607 62.100 -0.094 0.000 1.127 198 T CB -0.177 68.605 68.868 -0.144 0.000 0.905 198 T HN 0.514 nan 8.240 nan 0.000 0.490 199 R N -0.152 120.325 120.500 -0.039 0.000 3.951 199 R HA -0.125 4.215 4.340 0.001 0.000 0.352 199 R C -0.015 176.265 176.300 -0.034 0.000 1.178 199 R CA 0.769 56.855 56.100 -0.024 0.000 0.949 199 R CB -1.825 28.459 30.300 -0.027 0.000 1.452 199 R HN 0.481 nan 8.270 nan 0.000 0.540 200 R N -0.245 120.216 120.500 -0.064 0.000 2.698 200 R HA 0.601 4.941 4.340 0.001 0.000 0.275 200 R C -0.706 175.515 176.300 -0.131 0.000 1.001 200 R CA -0.090 55.956 56.100 -0.090 0.000 0.896 200 R CB 1.795 32.020 30.300 -0.126 0.000 1.218 200 R HN 0.176 nan 8.270 nan 0.000 0.462 201 A N 2.590 125.320 122.820 -0.150 0.000 2.540 201 A HA -0.010 4.310 4.320 0.001 0.000 0.239 201 A C 0.901 178.242 177.584 -0.404 0.000 1.061 201 A CA -0.083 51.809 52.037 -0.241 0.000 0.758 201 A CB 0.230 18.991 19.000 -0.397 0.000 0.991 201 A HN 0.700 nan 8.150 nan 0.000 0.502 202 L N 1.889 122.827 121.223 -0.474 0.000 2.044 202 L HA 0.165 4.505 4.340 0.001 0.000 0.205 202 L C 0.190 176.522 176.870 -0.898 0.000 1.075 202 L CA 1.909 56.276 54.840 -0.788 0.000 0.747 202 L CB -0.347 41.100 42.059 -1.020 0.000 0.903 202 L HN 0.610 nan 8.230 nan 0.000 0.435 203 F N 0.980 120.704 119.950 -0.376 0.000 2.622 203 F HA 0.399 4.927 4.527 0.001 0.000 0.338 203 F C -2.146 173.283 175.800 -0.618 0.000 1.334 203 F CA -2.910 54.867 58.000 -0.371 0.000 1.179 203 F CB 0.210 39.099 39.000 -0.185 0.000 1.471 203 F HN 0.038 nan 8.300 nan 0.000 0.576 204 P HA 0.185 nan 4.420 nan 0.000 0.219 204 P C 0.583 177.405 177.300 -0.797 0.000 1.832 204 P CA 0.239 62.322 63.100 -1.694 0.000 1.014 204 P CB 0.479 31.288 31.700 -1.485 0.000 1.939 205 G N 1.876 110.475 108.800 -0.334 0.000 2.539 205 G HA2 0.260 4.221 3.960 0.001 0.000 0.258 205 G HA3 0.260 4.221 3.960 0.001 0.000 0.258 205 G C 0.224 175.258 174.900 0.224 0.000 1.202 205 G CA -0.411 44.679 45.100 -0.017 0.000 0.851 205 G HN 0.328 nan 8.290 nan 0.000 0.556 206 D N -2.169 118.297 120.400 0.111 0.000 2.599 206 D HA 0.235 4.876 4.640 0.001 0.000 0.249 206 D C 0.410 176.736 176.300 0.043 0.000 1.313 206 D CA 0.129 54.204 54.000 0.124 0.000 0.815 206 D CB 0.093 40.961 40.800 0.112 0.000 1.077 206 D HN 0.558 nan 8.370 nan 0.000 0.492 207 S N -1.834 113.871 115.700 0.007 0.000 2.627 207 S HA 0.223 4.694 4.470 0.001 0.000 0.268 207 S C 0.385 174.940 174.600 -0.075 0.000 1.130 207 S CA -0.827 57.352 58.200 -0.035 0.000 0.819 207 S CB 0.939 64.108 63.200 -0.052 0.000 1.100 207 S HN -0.125 nan 8.310 nan 0.000 0.465 208 E N -0.099 120.044 120.200 -0.095 0.000 2.077 208 E HA -0.098 4.253 4.350 0.001 0.000 0.193 208 E C 1.585 178.036 176.600 -0.248 0.000 0.989 208 E CA 1.406 57.725 56.400 -0.135 0.000 0.800 208 E CB -0.249 29.390 29.700 -0.103 0.000 0.746 208 E HN 0.520 nan 8.360 nan 0.000 0.452 209 I N 1.839 122.232 120.570 -0.294 0.000 2.252 209 I HA -0.222 3.949 4.170 0.001 0.000 0.245 209 I C 1.968 177.700 176.117 -0.642 0.000 1.102 209 I CA 1.482 62.449 61.300 -0.554 0.000 1.385 209 I CB -0.187 37.515 38.000 -0.497 0.000 1.064 209 I HN -0.023 nan 8.210 nan 0.000 0.414 210 D N -0.622 119.573 120.400 -0.342 0.000 2.149 210 D HA -0.285 4.355 4.640 0.001 0.000 0.198 210 D C 2.135 178.298 176.300 -0.228 0.000 0.990 210 D CA 1.314 55.183 54.000 -0.218 0.000 0.839 210 D CB -0.056 40.682 40.800 -0.102 0.000 0.948 210 D HN 0.345 nan 8.370 nan 0.000 0.460 211 Q N -0.477 119.191 119.800 -0.220 0.000 2.046 211 Q HA -0.075 4.265 4.340 0.001 0.000 0.200 211 Q C 1.958 177.749 176.000 -0.348 0.000 0.975 211 Q CA 0.955 56.639 55.803 -0.197 0.000 0.836 211 Q CB -0.593 28.082 28.738 -0.104 0.000 0.896 211 Q HN 0.270 nan 8.270 nan 0.000 0.428 212 L N -0.301 120.635 121.223 -0.478 0.000 2.013 212 L HA -0.158 4.183 4.340 0.001 0.000 0.212 212 L C 2.131 178.385 176.870 -1.026 0.000 1.073 212 L CA 1.805 56.172 54.840 -0.787 0.000 0.753 212 L CB -1.266 40.249 42.059 -0.905 0.000 0.890 212 L HN 0.307 nan 8.230 nan 0.000 0.432 213 F N -0.227 119.203 119.950 -0.867 0.000 2.367 213 F HA -0.024 4.504 4.527 0.001 0.000 0.298 213 F C 2.574 177.912 175.800 -0.770 0.000 1.094 213 F CA 0.494 57.978 58.000 -0.860 0.000 1.409 213 F CB -0.757 37.977 39.000 -0.444 0.000 1.064 213 F HN 0.158 nan 8.300 nan 0.000 0.528 214 R N 0.160 120.446 120.500 -0.357 0.000 2.075 214 R HA -0.089 4.251 4.340 0.001 0.000 0.232 214 R C 2.223 178.320 176.300 -0.338 0.000 1.126 214 R CA 1.343 57.271 56.100 -0.287 0.000 0.963 214 R CB -0.493 29.722 30.300 -0.142 0.000 0.858 214 R HN 0.248 nan 8.270 nan 0.000 0.435 215 I N 0.385 120.602 120.570 -0.588 0.000 2.163 215 I HA -0.290 3.880 4.170 0.001 0.000 0.243 215 I C 1.894 177.970 176.117 -0.068 0.000 1.085 215 I CA 1.265 62.115 61.300 -0.749 0.000 1.347 215 I CB -0.389 37.292 38.000 -0.532 0.000 1.044 215 I HN 0.032 nan 8.210 nan 0.000 0.408 216 F N 1.290 121.118 119.950 -0.202 0.000 2.161 216 F HA -0.150 4.378 4.527 0.001 0.000 0.300 216 F C 2.663 178.314 175.800 -0.249 0.000 1.089 216 F CA 1.251 59.192 58.000 -0.098 0.000 1.282 216 F CB -1.174 37.764 39.000 -0.103 0.000 1.010 216 F HN 0.037 nan 8.300 nan 0.000 0.485 217 R N -0.881 119.361 120.500 -0.429 0.000 2.148 217 R HA -0.055 4.285 4.340 0.001 0.000 0.223 217 R C 1.955 178.188 176.300 -0.112 0.000 1.088 217 R CA 1.513 57.297 56.100 -0.527 0.000 0.985 217 R CB -0.324 29.540 30.300 -0.726 0.000 0.880 217 R HN 0.204 nan 8.270 nan 0.000 0.451 218 T N 0.423 114.969 114.554 -0.014 0.000 2.983 218 T HA 0.123 4.474 4.350 0.001 0.000 0.250 218 T C 1.548 176.297 174.700 0.080 0.000 1.037 218 T CA 0.546 62.673 62.100 0.045 0.000 1.142 218 T CB 0.237 69.207 68.868 0.169 0.000 0.876 218 T HN 0.088 nan 8.240 nan 0.000 0.455 219 L N 0.609 121.926 121.223 0.157 0.000 2.607 219 L HA 0.376 4.716 4.340 0.001 0.000 0.228 219 L C 1.087 178.177 176.870 0.367 0.000 1.123 219 L CA -0.226 54.751 54.840 0.228 0.000 0.890 219 L CB -0.421 41.723 42.059 0.141 0.000 1.103 219 L HN 0.426 nan 8.230 nan 0.000 0.468 220 G N 0.473 109.465 108.800 0.321 0.000 2.785 220 G HA2 -0.190 3.771 3.960 0.001 0.000 0.686 220 G HA3 -0.190 3.771 3.960 0.001 0.000 0.686 220 G C -0.221 174.806 174.900 0.212 0.000 1.155 220 G CA -0.828 44.446 45.100 0.289 0.000 0.760 220 G HN -0.035 nan 8.290 nan 0.000 0.624 221 T N 4.863 119.450 114.554 0.055 0.000 2.867 221 T HA 0.433 4.783 4.350 0.001 0.000 0.297 221 T C -1.422 173.065 174.700 -0.354 0.000 0.989 221 T CA 0.246 62.111 62.100 -0.393 0.000 1.159 221 T CB 0.934 69.652 68.868 -0.250 0.000 0.928 221 T HN 0.623 nan 8.240 nan 0.000 0.538 222 P HA 0.275 nan 4.420 nan 0.000 0.271 222 P C -0.774 176.394 177.300 -0.219 0.000 1.216 222 P CA -0.363 62.443 63.100 -0.490 0.000 0.776 222 P CB 0.705 31.989 31.700 -0.693 0.000 0.881 223 D N 0.244 120.581 120.400 -0.105 0.000 2.758 223 D HA 0.216 4.857 4.640 0.001 0.000 0.262 223 D C 0.828 177.087 176.300 -0.070 0.000 1.113 223 D CA -0.556 53.389 54.000 -0.091 0.000 1.114 223 D CB 0.154 40.930 40.800 -0.039 0.000 1.363 223 D HN 0.119 nan 8.370 nan 0.000 0.617 224 E N -0.414 119.741 120.200 -0.075 0.000 2.274 224 E HA -0.066 4.285 4.350 0.001 0.000 0.194 224 E C 1.957 178.569 176.600 0.020 0.000 0.996 224 E CA 0.569 56.942 56.400 -0.045 0.000 0.840 224 E CB -0.107 29.556 29.700 -0.061 0.000 0.772 224 E HN 0.383 nan 8.360 nan 0.000 0.491 225 V N 1.004 120.931 119.914 0.023 0.000 2.244 225 V HA -0.187 3.934 4.120 0.001 0.000 0.244 225 V C 2.405 178.540 176.094 0.069 0.000 1.042 225 V CA 2.225 64.549 62.300 0.039 0.000 1.006 225 V CB -0.599 31.242 31.823 0.030 0.000 0.641 225 V HN 0.175 nan 8.190 nan 0.000 0.446 226 V N -3.366 116.606 119.914 0.097 0.000 2.871 226 V HA 0.056 4.177 4.120 0.001 0.000 0.256 226 V C 1.139 177.369 176.094 0.225 0.000 1.082 226 V CA 1.204 63.591 62.300 0.144 0.000 1.105 226 V CB -0.390 31.553 31.823 0.201 0.000 0.713 226 V HN 0.756 nan 8.190 nan 0.000 0.473 227 W N 3.007 124.294 121.300 -0.021 0.000 2.258 227 W HA 0.540 5.201 4.660 0.001 0.000 0.287 227 W C -3.110 173.379 176.519 -0.050 0.000 1.024 227 W CA -3.273 54.061 57.345 -0.018 0.000 1.377 227 W CB 0.695 30.132 29.460 -0.039 0.000 1.351 227 W HN 0.105 nan 8.180 nan 0.000 0.334 228 P HA 0.097 nan 4.420 nan 0.000 0.253 228 P C 1.015 178.361 177.300 0.077 0.000 1.159 228 P CA 2.472 65.649 63.100 0.128 0.000 0.779 228 P CB 0.175 31.952 31.700 0.129 0.000 0.745 229 G N 2.163 110.904 108.800 -0.098 0.000 2.213 229 G HA2 -0.327 3.633 3.960 0.001 0.000 0.226 229 G HA3 -0.327 3.633 3.960 0.001 0.000 0.226 229 G C 0.897 175.537 174.900 -0.434 0.000 0.992 229 G CA 0.056 45.053 45.100 -0.172 0.000 0.632 229 G HN 0.466 nan 8.290 nan 0.000 0.511 230 V N 1.913 121.390 119.914 -0.728 0.000 2.233 230 V HA -0.275 3.846 4.120 0.001 0.000 0.252 230 V C 3.191 178.716 176.094 -0.948 0.000 1.063 230 V CA 4.507 66.150 62.300 -1.095 0.000 1.032 230 V CB -0.751 30.438 31.823 -1.056 0.000 0.645 230 V HN 1.261 nan 8.190 nan 0.000 0.446 231 T N -2.353 111.653 114.554 -0.913 0.000 3.007 231 T HA -0.086 4.264 4.350 0.001 0.000 0.270 231 T C 1.416 175.885 174.700 -0.384 0.000 1.107 231 T CA 1.416 62.925 62.100 -0.984 0.000 1.118 231 T CB -0.521 68.017 68.868 -0.550 0.000 0.889 231 T HN 0.595 nan 8.240 nan 0.000 0.506 232 S N 0.752 116.278 115.700 -0.289 0.000 2.671 232 S HA 0.381 4.851 4.470 0.001 0.000 0.220 232 S C 0.485 175.028 174.600 -0.095 0.000 0.951 232 S CA -0.307 57.812 58.200 -0.135 0.000 0.932 232 S CB -0.454 62.687 63.200 -0.099 0.000 0.777 232 S HN 0.496 nan 8.310 nan 0.000 0.508 233 M N 1.857 121.382 119.600 -0.126 0.000 2.235 233 M HA 0.223 4.703 4.480 0.001 0.000 0.351 233 M C -1.687 174.632 176.300 0.032 0.000 1.178 233 M CA -2.303 52.962 55.300 -0.059 0.000 1.143 233 M CB 0.935 33.457 32.600 -0.130 0.000 1.530 233 M HN -0.116 nan 8.290 nan 0.000 0.461 234 P HA -0.225 nan 4.420 nan 0.000 0.220 234 P C 0.035 177.358 177.300 0.039 0.000 1.155 234 P CA 1.610 64.726 63.100 0.027 0.000 0.880 234 P CB 0.184 31.896 31.700 0.020 0.000 0.790 235 D N -4.290 116.154 120.400 0.073 0.000 2.479 235 D HA 0.072 4.713 4.640 0.001 0.000 0.218 235 D C 0.005 176.376 176.300 0.119 0.000 1.177 235 D CA -0.351 53.693 54.000 0.074 0.000 0.830 235 D CB -0.305 40.543 40.800 0.081 0.000 1.014 235 D HN 0.174 nan 8.370 nan 0.000 0.503 236 Y N 2.304 122.603 120.300 -0.003 0.000 2.346 236 Y HA 0.220 4.771 4.550 0.001 0.000 0.330 236 Y C -0.076 175.629 175.900 -0.325 0.000 1.178 236 Y CA -0.017 58.061 58.100 -0.037 0.000 1.331 236 Y CB 0.545 38.966 38.460 -0.065 0.000 1.253 236 Y HN -0.347 nan 8.280 nan 0.000 0.529 237 K N 6.902 126.187 120.400 -1.858 0.000 2.482 237 K HA 0.257 4.578 4.320 0.001 0.000 0.251 237 K C -2.563 173.176 176.600 -1.434 0.000 0.936 237 K CA -1.815 53.668 56.287 -1.340 0.000 0.791 237 K CB 1.839 33.730 32.500 -1.014 0.000 1.213 237 K HN 0.328 nan 8.250 nan 0.000 0.428 238 P HA -0.200 nan 4.420 nan 0.000 0.218 238 P C 1.186 178.350 177.300 -0.228 0.000 1.148 238 P CA 1.375 64.321 63.100 -0.256 0.000 0.822 238 P CB 0.216 31.857 31.700 -0.098 0.000 0.784 239 S N -2.259 113.276 115.700 -0.275 0.000 2.595 239 S HA -0.085 4.386 4.470 0.001 0.000 0.235 239 S C 0.609 175.189 174.600 -0.033 0.000 0.974 239 S CA 0.019 58.132 58.200 -0.146 0.000 0.942 239 S CB -1.379 61.748 63.200 -0.121 0.000 0.766 239 S HN -0.127 nan 8.310 nan 0.000 0.536 240 F N 3.641 123.548 119.950 -0.071 0.000 2.612 240 F HA 0.277 4.804 4.527 0.001 0.000 0.389 240 F C -1.981 173.723 175.800 -0.159 0.000 1.055 240 F CA -2.500 55.513 58.000 0.021 0.000 1.232 240 F CB -0.816 38.252 39.000 0.114 0.000 1.044 240 F HN 0.092 nan 8.300 nan 0.000 0.560 241 P HA 0.052 nan 4.420 nan 0.000 0.269 241 P C -0.807 176.133 177.300 -0.600 0.000 1.209 241 P CA -0.257 62.489 63.100 -0.589 0.000 0.776 241 P CB 0.447 31.425 31.700 -1.204 0.000 0.876 242 K N 2.868 122.977 120.400 -0.485 0.000 2.244 242 K HA 0.209 4.530 4.320 0.001 0.000 0.263 242 K C -0.437 176.014 176.600 -0.248 0.000 1.103 242 K CA -0.172 55.960 56.287 -0.259 0.000 0.966 242 K CB 0.564 32.980 32.500 -0.141 0.000 1.429 242 K HN 0.511 nan 8.250 nan 0.000 0.434 243 W N 1.220 122.492 121.300 -0.046 0.000 2.316 243 W HA 0.318 4.978 4.660 0.001 0.000 0.321 243 W C 0.440 176.968 176.519 0.015 0.000 1.203 243 W CA -0.863 56.478 57.345 -0.006 0.000 1.214 243 W CB 1.119 30.595 29.460 0.027 0.000 1.169 243 W HN 0.453 nan 8.180 nan 0.000 0.561 244 A N 3.471 126.442 122.820 0.251 0.000 2.340 244 A HA 0.410 4.730 4.320 0.001 0.000 0.268 244 A C 0.257 177.954 177.584 0.189 0.000 1.100 244 A CA -0.578 51.562 52.037 0.170 0.000 0.803 244 A CB 0.413 19.484 19.000 0.118 0.000 1.043 244 A HN 0.724 nan 8.150 nan 0.000 0.488 245 R N 1.068 121.671 120.500 0.171 0.000 2.694 245 R HA 0.179 4.520 4.340 0.001 0.000 0.268 245 R C -0.248 176.133 176.300 0.136 0.000 1.061 245 R CA 0.248 56.452 56.100 0.174 0.000 1.133 245 R CB 0.322 30.738 30.300 0.193 0.000 1.020 245 R HN 0.836 nan 8.270 nan 0.000 0.475 246 Q N 1.820 121.691 119.800 0.118 0.000 2.248 246 Q HA 0.227 4.567 4.340 0.001 0.000 0.263 246 Q C -0.951 175.130 176.000 0.136 0.000 1.007 246 Q CA -1.002 54.854 55.803 0.088 0.000 0.877 246 Q CB 1.821 30.577 28.738 0.029 0.000 1.315 246 Q HN 0.623 nan 8.270 nan 0.000 0.454 247 D N 0.819 121.296 120.400 0.128 0.000 2.304 247 D HA 0.080 4.721 4.640 0.001 0.000 0.247 247 D C 0.352 176.790 176.300 0.229 0.000 1.089 247 D CA -0.119 54.002 54.000 0.202 0.000 0.910 247 D CB 0.667 41.536 40.800 0.114 0.000 1.199 247 D HN 0.385 nan 8.370 nan 0.000 0.426 248 F N 0.675 120.591 119.950 -0.057 0.000 2.771 248 F HA -0.105 4.423 4.527 0.001 0.000 0.299 248 F C 2.551 178.289 175.800 -0.103 0.000 1.177 248 F CA 0.041 57.980 58.000 -0.101 0.000 1.450 248 F CB -0.865 38.052 39.000 -0.139 0.000 1.114 248 F HN 0.255 nan 8.300 nan 0.000 0.587 249 S N -0.092 115.680 115.700 0.119 0.000 2.402 249 S HA -0.224 4.247 4.470 0.001 0.000 0.229 249 S C 2.042 176.642 174.600 0.000 0.000 1.021 249 S CA 1.127 59.349 58.200 0.036 0.000 0.974 249 S CB -0.423 62.792 63.200 0.024 0.000 0.800 249 S HN 0.517 nan 8.310 nan 0.000 0.484 250 K N 0.928 121.327 120.400 -0.003 0.000 2.262 250 K HA 0.111 4.431 4.320 0.001 0.000 0.200 250 K C 1.695 178.238 176.600 -0.095 0.000 1.049 250 K CA 0.845 57.107 56.287 -0.041 0.000 0.979 250 K CB -0.021 32.462 32.500 -0.030 0.000 0.773 250 K HN 0.350 nan 8.250 nan 0.000 0.474 251 V N 1.060 120.893 119.914 -0.136 0.000 2.488 251 V HA -0.084 4.036 4.120 0.001 0.000 0.246 251 V C 1.468 177.415 176.094 -0.244 0.000 1.046 251 V CA 1.185 63.331 62.300 -0.256 0.000 1.053 251 V CB 0.462 31.994 31.823 -0.485 0.000 0.679 251 V HN 0.339 nan 8.190 nan 0.000 0.458 252 V N -1.823 117.985 119.914 -0.177 0.000 2.647 252 V HA 0.485 4.605 4.120 0.001 0.000 0.305 252 V C -2.680 173.333 176.094 -0.135 0.000 1.162 252 V CA -1.864 60.320 62.300 -0.193 0.000 1.248 252 V CB 0.443 32.094 31.823 -0.286 0.000 1.508 252 V HN 0.277 nan 8.190 nan 0.000 0.647 253 P HA 0.439 nan 4.420 nan 0.000 0.275 253 P C -2.766 174.492 177.300 -0.070 0.000 1.227 253 P CA -1.160 61.898 63.100 -0.070 0.000 0.781 253 P CB 1.000 32.666 31.700 -0.055 0.000 0.906 254 P HA 0.280 nan 4.420 nan 0.000 0.195 254 P C -0.739 176.544 177.300 -0.028 0.000 1.887 254 P CA -0.759 62.320 63.100 -0.035 0.000 1.161 254 P CB 0.252 31.941 31.700 -0.020 0.000 1.759 255 L N 2.980 124.167 121.223 -0.059 0.000 2.397 255 L HA 0.255 4.595 4.340 0.001 0.000 0.271 255 L C 0.433 177.286 176.870 -0.028 0.000 1.148 255 L CA 0.047 54.851 54.840 -0.059 0.000 0.825 255 L CB 0.027 41.981 42.059 -0.175 0.000 1.117 255 L HN 0.252 nan 8.230 nan 0.000 0.456 256 D N 1.868 122.285 120.400 0.028 0.000 2.393 256 D HA 0.018 4.659 4.640 0.001 0.000 0.246 256 D C 0.705 177.012 176.300 0.010 0.000 1.275 256 D CA -0.119 53.906 54.000 0.041 0.000 0.979 256 D CB 0.390 41.249 40.800 0.099 0.000 1.101 256 D HN 0.588 nan 8.370 nan 0.000 0.505 257 E N -0.853 119.361 120.200 0.023 0.000 2.150 257 E HA -0.153 4.198 4.350 0.001 0.000 0.193 257 E C 1.101 177.712 176.600 0.019 0.000 0.985 257 E CA 1.156 57.558 56.400 0.004 0.000 0.814 257 E CB -0.198 29.509 29.700 0.011 0.000 0.752 257 E HN 0.426 nan 8.360 nan 0.000 0.466 258 D N -1.021 119.434 120.400 0.092 0.000 2.117 258 D HA -0.071 4.570 4.640 0.001 0.000 0.198 258 D C 1.787 178.055 176.300 -0.054 0.000 0.982 258 D CA 1.358 55.475 54.000 0.195 0.000 0.828 258 D CB -0.382 40.638 40.800 0.367 0.000 0.967 258 D HN 0.355 nan 8.370 nan 0.000 0.464 259 G N 0.888 109.528 108.800 -0.268 0.000 2.394 259 G HA2 -0.225 3.736 3.960 0.001 0.000 0.215 259 G HA3 -0.225 3.736 3.960 0.001 0.000 0.215 259 G C 1.722 176.345 174.900 -0.462 0.000 1.165 259 G CA 0.134 44.764 45.100 -0.784 0.000 0.784 259 G HN 0.194 nan 8.290 nan 0.000 0.535 260 R N 0.585 120.913 120.500 -0.287 0.000 2.092 260 R HA -0.044 4.296 4.340 0.001 0.000 0.231 260 R C 2.915 179.026 176.300 -0.314 0.000 1.119 260 R CA 1.365 57.312 56.100 -0.256 0.000 0.970 260 R CB -0.552 29.647 30.300 -0.168 0.000 0.864 260 R HN 0.445 nan 8.270 nan 0.000 0.440 261 S N 1.359 116.926 115.700 -0.221 0.000 2.353 261 S HA -0.148 4.323 4.470 0.001 0.000 0.222 261 S C 1.997 176.450 174.600 -0.244 0.000 1.035 261 S CA 0.967 59.070 58.200 -0.161 0.000 1.025 261 S CB -0.248 62.980 63.200 0.047 0.000 0.902 261 S HN 0.320 nan 8.310 nan 0.000 0.440 262 L N 0.458 121.411 121.223 -0.449 0.000 1.989 262 L HA -0.105 4.236 4.340 0.001 0.000 0.211 262 L C 2.642 179.354 176.870 -0.262 0.000 1.071 262 L CA 2.050 56.544 54.840 -0.576 0.000 0.749 262 L CB -0.595 40.986 42.059 -0.796 0.000 0.890 262 L HN 0.463 nan 8.230 nan 0.000 0.431 263 L N -0.619 120.495 121.223 -0.181 0.000 2.081 263 L HA -0.260 4.080 4.340 0.001 0.000 0.212 263 L C 2.618 179.402 176.870 -0.144 0.000 1.080 263 L CA 2.000 56.781 54.840 -0.098 0.000 0.754 263 L CB -0.664 41.283 42.059 -0.186 0.000 0.893 263 L HN 0.167 nan 8.230 nan 0.000 0.433 264 S N -1.023 114.474 115.700 -0.339 0.000 2.370 264 S HA -0.227 4.243 4.470 0.001 0.000 0.226 264 S C 1.827 176.110 174.600 -0.528 0.000 1.033 264 S CA 1.608 59.493 58.200 -0.525 0.000 1.011 264 S CB -0.168 62.632 63.200 -0.667 0.000 0.852 264 S HN 0.673 nan 8.310 nan 0.000 0.457 265 Q N -0.371 119.141 119.800 -0.480 0.000 2.369 265 Q HA 0.123 4.464 4.340 0.001 0.000 0.206 265 Q C 1.831 177.641 176.000 -0.317 0.000 0.963 265 Q CA 0.743 56.200 55.803 -0.576 0.000 0.894 265 Q CB -0.110 28.498 28.738 -0.217 0.000 0.965 265 Q HN 0.562 nan 8.270 nan 0.000 0.475 266 M N -0.251 119.236 119.600 -0.189 0.000 2.514 266 M HA 0.044 4.525 4.480 0.001 0.000 0.258 266 M C 1.110 177.364 176.300 -0.076 0.000 1.119 266 M CA 0.779 56.042 55.300 -0.062 0.000 1.111 266 M CB 0.527 33.114 32.600 -0.022 0.000 1.390 266 M HN 0.127 nan 8.290 nan 0.000 0.475 267 L N -1.328 119.790 121.223 -0.175 0.000 2.857 267 L HA 0.210 4.551 4.340 0.001 0.000 0.249 267 L C -0.030 176.862 176.870 0.037 0.000 1.172 267 L CA -0.337 54.357 54.840 -0.244 0.000 0.980 267 L CB -0.558 41.295 42.059 -0.344 0.000 1.299 267 L HN 0.219 nan 8.230 nan 0.000 0.535 268 H N -0.772 118.335 119.070 0.062 0.000 3.125 268 H HA -0.105 4.451 4.556 0.001 0.000 0.310 268 H C 0.636 175.977 175.328 0.022 0.000 0.980 268 H CA -0.169 55.902 56.048 0.039 0.000 1.422 268 H CB 0.718 30.492 29.762 0.021 0.000 1.432 268 H HN 0.051 nan 8.280 nan 0.000 0.577 269 Y N 1.006 121.381 120.300 0.125 0.000 2.114 269 Y HA -0.244 4.307 4.550 0.001 0.000 0.282 269 Y C 1.536 176.794 175.900 -1.070 0.000 1.165 269 Y CA 1.604 59.500 58.100 -0.339 0.000 1.148 269 Y CB -0.114 38.263 38.460 -0.138 0.000 0.972 269 Y HN 0.643 nan 8.280 nan 0.000 0.504 270 D N 0.142 120.161 120.400 -0.636 0.000 2.336 270 D HA 0.080 4.720 4.640 0.001 0.000 0.249 270 D C -2.072 174.002 176.300 -0.377 0.000 1.213 270 D CA -2.303 51.166 54.000 -0.887 0.000 0.870 270 D CB 1.341 41.916 40.800 -0.374 0.000 1.076 270 D HN 0.001 nan 8.370 nan 0.000 0.483 271 P HA -0.126 nan 4.420 nan 0.000 0.217 271 P C 0.940 178.246 177.300 0.011 0.000 1.148 271 P CA 1.000 64.062 63.100 -0.062 0.000 0.828 271 P CB 0.225 31.944 31.700 0.033 0.000 0.783 272 N N -1.168 117.539 118.700 0.011 0.000 2.396 272 N HA -0.105 4.636 4.740 0.001 0.000 0.180 272 N C 1.301 176.838 175.510 0.045 0.000 1.028 272 N CA 0.917 53.993 53.050 0.043 0.000 0.893 272 N CB -0.090 38.433 38.487 0.060 0.000 0.967 272 N HN -0.185 nan 8.380 nan 0.000 0.440 273 K N 0.202 120.620 120.400 0.030 0.000 2.361 273 K HA 0.137 4.458 4.320 0.001 0.000 0.194 273 K C 0.082 176.793 176.600 0.184 0.000 1.032 273 K CA -0.055 56.267 56.287 0.058 0.000 1.048 273 K CB 0.082 32.553 32.500 -0.049 0.000 0.842 273 K HN 0.155 nan 8.250 nan 0.000 0.526 274 R N 1.341 121.939 120.500 0.165 0.000 2.585 274 R HA 0.069 4.410 4.340 0.001 0.000 0.275 274 R C 0.124 176.512 176.300 0.146 0.000 1.018 274 R CA -0.011 56.202 56.100 0.188 0.000 1.072 274 R CB 0.143 30.535 30.300 0.153 0.000 0.953 274 R HN 0.082 nan 8.270 nan 0.000 0.419 275 I N 3.243 123.884 120.570 0.118 0.000 2.752 275 I HA -0.065 4.106 4.170 0.001 0.000 0.287 275 I C 0.308 176.496 176.117 0.118 0.000 1.188 275 I CA 0.430 61.797 61.300 0.112 0.000 1.427 275 I CB 0.785 38.840 38.000 0.091 0.000 1.365 275 I HN 0.809 nan 8.210 nan 0.000 0.585 276 S N 5.693 121.464 115.700 0.118 0.000 2.652 276 S HA 0.422 4.892 4.470 0.001 0.000 0.270 276 S C 1.032 175.710 174.600 0.130 0.000 1.243 276 S CA -0.225 58.053 58.200 0.131 0.000 0.999 276 S CB 1.650 64.919 63.200 0.114 0.000 0.973 276 S HN 0.798 nan 8.310 nan 0.000 0.544 277 A N 1.325 124.234 122.820 0.148 0.000 1.908 277 A HA -0.098 4.223 4.320 0.001 0.000 0.218 277 A C 2.212 179.820 177.584 0.040 0.000 1.181 277 A CA 1.483 53.565 52.037 0.075 0.000 0.627 277 A CB -0.849 18.168 19.000 0.027 0.000 0.818 277 A HN 0.853 nan 8.150 nan 0.000 0.445 278 K N -0.533 119.902 120.400 0.058 0.000 2.032 278 K HA -0.144 4.177 4.320 0.001 0.000 0.209 278 K C 2.286 178.930 176.600 0.073 0.000 1.048 278 K CA 1.372 57.687 56.287 0.047 0.000 0.927 278 K CB -0.339 32.195 32.500 0.057 0.000 0.712 278 K HN 0.436 nan 8.250 nan 0.000 0.441 279 A N 0.880 123.759 122.820 0.098 0.000 1.930 279 A HA -0.054 4.267 4.320 0.001 0.000 0.217 279 A C 2.258 179.945 177.584 0.172 0.000 1.175 279 A CA 1.724 53.836 52.037 0.124 0.000 0.627 279 A CB -0.469 18.603 19.000 0.120 0.000 0.815 279 A HN 0.394 nan 8.150 nan 0.000 0.443 280 A N -0.131 122.787 122.820 0.163 0.000 1.972 280 A HA -0.022 4.299 4.320 0.001 0.000 0.219 280 A C 2.048 179.826 177.584 0.325 0.000 1.169 280 A CA 1.350 53.530 52.037 0.238 0.000 0.635 280 A CB -0.590 18.518 19.000 0.180 0.000 0.810 280 A HN 0.480 nan 8.150 nan 0.000 0.446 281 L N -1.133 120.172 121.223 0.137 0.000 2.265 281 L HA -0.167 4.174 4.340 0.001 0.000 0.215 281 L C 2.661 179.711 176.870 0.301 0.000 1.117 281 L CA 0.934 55.815 54.840 0.068 0.000 0.782 281 L CB -0.297 41.691 42.059 -0.118 0.000 0.914 281 L HN 0.442 nan 8.230 nan 0.000 0.441 282 A N -2.501 120.486 122.820 0.279 0.000 2.238 282 A HA -0.026 4.294 4.320 0.001 0.000 0.210 282 A C 0.922 178.675 177.584 0.281 0.000 1.179 282 A CA -0.197 51.986 52.037 0.245 0.000 0.827 282 A CB -0.455 18.637 19.000 0.153 0.000 0.856 282 A HN 0.289 nan 8.150 nan 0.000 0.488 283 H N 0.980 120.232 119.070 0.304 0.000 2.964 283 H HA 0.072 4.628 4.556 0.001 0.000 0.328 283 H C -1.817 173.642 175.328 0.217 0.000 1.030 283 H CA -1.048 55.145 56.048 0.242 0.000 1.445 283 H CB 1.076 30.982 29.762 0.240 0.000 1.449 283 H HN 0.016 nan 8.280 nan 0.000 0.581 284 P HA -0.173 nan 4.420 nan 0.000 0.224 284 P C 1.267 178.685 177.300 0.197 0.000 1.142 284 P CA 0.731 63.850 63.100 0.031 0.000 0.778 284 P CB -0.237 31.409 31.700 -0.091 0.000 0.764 285 F N -0.713 119.380 119.950 0.238 0.000 2.250 285 F HA -0.126 4.401 4.527 0.001 0.000 0.301 285 F C 1.245 176.869 175.800 -0.293 0.000 1.077 285 F CA 1.331 59.261 58.000 -0.117 0.000 1.348 285 F CB -0.472 38.280 39.000 -0.412 0.000 1.040 285 F HN -0.151 nan 8.300 nan 0.000 0.509 286 F N -0.631 119.377 119.950 0.097 0.000 2.664 286 F HA 0.161 4.689 4.527 0.001 0.000 0.303 286 F C 1.984 177.684 175.800 -0.167 0.000 1.092 286 F CA -0.138 57.784 58.000 -0.130 0.000 1.305 286 F CB -0.732 38.286 39.000 0.030 0.000 1.054 286 F HN -0.119 nan 8.300 nan 0.000 0.565 287 Q N 1.309 121.127 119.800 0.030 0.000 2.077 287 Q HA -0.200 4.140 4.340 0.001 0.000 0.206 287 Q C 1.114 177.073 176.000 -0.068 0.000 0.989 287 Q CA 1.985 57.783 55.803 -0.008 0.000 0.853 287 Q CB -0.319 28.414 28.738 -0.008 0.000 0.907 287 Q HN 0.414 nan 8.270 nan 0.000 0.418 288 D N -0.964 119.367 120.400 -0.115 0.000 2.722 288 D HA 0.058 4.698 4.640 0.001 0.000 0.239 288 D C -0.355 175.840 176.300 -0.174 0.000 1.249 288 D CA -0.295 53.627 54.000 -0.129 0.000 0.830 288 D CB -0.377 40.354 40.800 -0.115 0.000 1.025 288 D HN 0.054 nan 8.370 nan 0.000 0.486 289 V N 1.328 121.114 119.914 -0.213 0.000 2.530 289 V HA 0.491 4.611 4.120 0.001 0.000 0.282 289 V C 0.169 176.117 176.094 -0.243 0.000 1.048 289 V CA 0.331 62.467 62.300 -0.273 0.000 0.997 289 V CB 0.978 32.542 31.823 -0.432 0.000 0.987 289 V HN 0.563 nan 8.190 nan 0.000 0.477 290 T N 3.215 117.659 114.554 -0.184 0.000 2.858 290 T HA 0.525 4.875 4.350 0.001 0.000 0.285 290 T C -0.581 174.060 174.700 -0.099 0.000 1.052 290 T CA -0.886 61.138 62.100 -0.126 0.000 1.009 290 T CB 1.721 70.531 68.868 -0.096 0.000 1.241 290 T HN 0.665 nan 8.240 nan 0.000 0.542 291 K N 1.861 122.223 120.400 -0.064 0.000 2.624 291 K HA 0.439 4.760 4.320 0.001 0.000 0.200 291 K C -2.702 173.875 176.600 -0.039 0.000 1.036 291 K CA -1.670 54.593 56.287 -0.038 0.000 1.029 291 K CB 0.412 32.906 32.500 -0.010 0.000 1.317 291 K HN 0.432 nan 8.250 nan 0.000 0.555 292 P HA -0.008 nan 4.420 nan 0.000 0.275 292 P C -0.475 176.804 177.300 -0.035 0.000 1.227 292 P CA -0.691 62.381 63.100 -0.046 0.000 0.781 292 P CB 1.085 32.748 31.700 -0.061 0.000 0.906 293 V N 3.820 123.729 119.914 -0.008 0.000 2.585 293 V HA 0.323 4.443 4.120 0.001 0.000 0.296 293 V C -2.146 173.965 176.094 0.028 0.000 1.035 293 V CA -1.146 61.160 62.300 0.009 0.000 1.084 293 V CB -0.066 31.770 31.823 0.020 0.000 0.953 293 V HN 0.521 nan 8.190 nan 0.000 0.483 294 P HA 0.332 nan 4.420 nan 0.000 0.292 294 P C -1.244 176.141 177.300 0.142 0.000 1.283 294 P CA -0.383 62.775 63.100 0.096 0.000 0.835 294 P CB 0.864 32.559 31.700 -0.009 0.000 1.017 295 H N 1.932 121.087 119.070 0.142 0.000 2.878 295 H HA 0.177 4.733 4.556 0.001 0.000 0.290 295 H C 0.762 176.210 175.328 0.201 0.000 1.065 295 H CA 0.232 56.357 56.048 0.129 0.000 1.477 295 H CB 0.194 30.012 29.762 0.093 0.000 1.484 295 H HN 0.259 nan 8.280 nan 0.000 0.504 296 L N 3.473 124.564 121.223 -0.219 0.000 2.445 296 L HA 0.233 4.574 4.340 0.001 0.000 0.207 296 L C 0.464 177.295 176.870 -0.065 0.000 1.053 296 L CA 0.130 54.941 54.840 -0.049 0.000 0.841 296 L CB 0.050 42.060 42.059 -0.081 0.000 1.074 296 L HN 0.758 nan 8.230 nan 0.000 0.479 297 R N 1.155 121.531 120.500 -0.206 0.000 2.002 297 R HA -0.152 4.189 4.340 0.001 0.000 0.346 297 R C -0.969 175.329 176.300 -0.003 0.000 1.193 297 R CA 0.153 56.213 56.100 -0.067 0.000 1.111 297 R CB -1.130 29.188 30.300 0.029 0.000 3.159 297 R HN 0.216 nan 8.270 nan 0.000 0.494 298 L N 0.000 121.218 121.223 -0.008 0.000 2.949 298 L HA 0.000 4.341 4.340 0.001 0.000 0.249 298 L CA 0.000 54.863 54.840 0.038 0.000 0.813 298 L CB 0.000 42.064 42.059 0.008 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502