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 2vth_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRXXXX XXXXXSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFXXXXXXXX XXXVTLWYRA 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 0.000 176.283 176.300 -0.029 0.000 1.140 1 M CA 0.000 55.188 55.300 -0.186 0.000 0.988 1 M CB 0.000 32.408 32.600 -0.320 0.000 1.302 2 E N 1.277 121.449 120.200 -0.046 0.000 2.197 2 E HA -0.175 4.174 4.350 -0.002 0.000 0.205 2 E C 0.674 177.207 176.600 -0.111 0.000 1.029 2 E CA 2.104 58.467 56.400 -0.062 0.000 0.828 2 E CB -0.512 29.153 29.700 -0.058 0.000 0.737 2 E HN 0.710 nan 8.360 nan 0.000 0.464 3 N N -0.749 117.835 118.700 -0.192 0.000 2.268 3 N HA 0.086 4.824 4.740 -0.002 0.000 0.204 3 N C -0.646 174.464 175.510 -0.667 0.000 1.124 3 N CA -0.001 52.801 53.050 -0.413 0.000 0.838 3 N CB 0.420 38.593 38.487 -0.523 0.000 0.994 3 N HN 0.049 nan 8.380 nan 0.000 0.489 4 F N 1.691 121.578 119.950 -0.105 0.000 2.507 4 F HA 0.221 4.746 4.527 -0.002 0.000 0.328 4 F C -0.035 175.705 175.800 -0.101 0.000 1.136 4 F CA -1.211 56.728 58.000 -0.102 0.000 0.930 4 F CB 1.643 40.568 39.000 -0.126 0.000 1.166 4 F HN -0.078 nan 8.300 nan 0.000 0.436 5 Q N 3.447 123.293 119.800 0.077 0.000 2.331 5 Q HA 0.424 4.763 4.340 -0.002 0.000 0.257 5 Q C -1.052 174.968 176.000 0.034 0.000 0.957 5 Q CA -0.966 54.852 55.803 0.025 0.000 0.923 5 Q CB 1.477 30.212 28.738 -0.005 0.000 1.212 5 Q HN 0.510 nan 8.270 nan 0.000 0.443 6 K N 2.425 122.821 120.400 -0.007 0.000 2.412 6 K HA 0.066 4.385 4.320 -0.002 0.000 0.281 6 K C 0.184 176.802 176.600 0.031 0.000 1.027 6 K CA -0.221 56.061 56.287 -0.008 0.000 0.989 6 K CB 1.314 33.744 32.500 -0.117 0.000 0.935 6 K HN 0.519 nan 8.250 nan 0.000 0.475 7 V N 2.202 122.152 119.914 0.060 0.000 2.490 7 V HA -0.069 4.050 4.120 -0.002 0.000 0.238 7 V C 0.408 176.552 176.094 0.084 0.000 1.056 7 V CA 1.026 63.352 62.300 0.044 0.000 1.075 7 V CB -0.161 31.661 31.823 -0.003 0.000 0.746 7 V HN 0.957 nan 8.190 nan 0.000 0.479 8 E N -0.874 119.406 120.200 0.133 0.000 2.429 8 E HA 0.425 4.774 4.350 -0.002 0.000 0.280 8 E C -1.082 175.629 176.600 0.186 0.000 1.068 8 E CA -0.953 55.537 56.400 0.150 0.000 0.837 8 E CB 1.730 31.486 29.700 0.093 0.000 1.357 8 E HN 0.054 nan 8.360 nan 0.000 0.455 9 K N 1.404 121.858 120.400 0.091 0.000 2.276 9 K HA 0.300 4.618 4.320 -0.002 0.000 0.283 9 K C 0.483 177.045 176.600 -0.064 0.000 1.044 9 K CA -0.192 56.015 56.287 -0.133 0.000 0.944 9 K CB 0.529 32.917 32.500 -0.186 0.000 1.012 9 K HN 0.670 nan 8.250 nan 0.000 0.472 10 I N -0.122 120.395 120.570 -0.088 0.000 4.240 10 I HA 0.438 4.606 4.170 -0.002 0.000 0.331 10 I C 0.198 176.283 176.117 -0.054 0.000 1.381 10 I CA -0.517 60.775 61.300 -0.013 0.000 1.136 10 I CB 1.090 39.142 38.000 0.087 0.000 1.137 10 I HN 0.579 nan 8.210 nan 0.000 0.411 11 G N 1.518 110.251 108.800 -0.111 0.000 2.503 11 G HA2 0.191 4.150 3.960 -0.002 0.000 0.305 11 G HA3 0.191 4.150 3.960 -0.002 0.000 0.305 11 G C -1.457 173.368 174.900 -0.125 0.000 1.575 11 G CA -0.548 44.493 45.100 -0.098 0.000 0.890 11 G HN 0.059 nan 8.290 nan 0.000 0.612 12 E N 1.525 121.666 120.200 -0.099 0.000 1.936 12 E HA 0.360 4.708 4.350 -0.002 0.000 0.267 12 E C 1.144 177.700 176.600 -0.073 0.000 1.076 12 E CA -0.156 56.191 56.400 -0.088 0.000 0.870 12 E CB 1.255 30.909 29.700 -0.076 0.000 1.093 12 E HN 0.698 nan 8.360 nan 0.000 0.411 13 G N 1.556 110.324 108.800 -0.054 0.000 2.699 13 G HA2 -0.056 3.902 3.960 -0.002 0.000 0.246 13 G HA3 -0.056 3.902 3.960 -0.002 0.000 0.246 13 G C 1.085 175.938 174.900 -0.077 0.000 1.219 13 G CA -0.265 44.813 45.100 -0.037 0.000 0.866 13 G HN 0.300 nan 8.290 nan 0.000 0.572 14 T N -0.154 114.322 114.554 -0.132 0.000 2.833 14 T HA -0.119 4.230 4.350 -0.002 0.000 0.269 14 T C 1.139 175.622 174.700 -0.362 0.000 1.054 14 T CA 1.575 63.498 62.100 -0.295 0.000 1.135 14 T CB -0.247 68.353 68.868 -0.446 0.000 0.869 14 T HN 0.463 nan 8.240 nan 0.000 0.466 15 Y N 0.652 120.933 120.300 -0.032 0.000 2.681 15 Y HA 0.514 5.063 4.550 -0.002 0.000 0.267 15 Y C 1.239 177.080 175.900 -0.099 0.000 1.166 15 Y CA -0.296 57.751 58.100 -0.088 0.000 1.209 15 Y CB 0.397 38.804 38.460 -0.088 0.000 1.161 15 Y HN 0.312 nan 8.280 nan 0.000 0.534 16 G N -0.877 107.947 108.800 0.040 0.000 2.315 16 G HA2 0.060 4.018 3.960 -0.002 0.000 0.296 16 G HA3 0.060 4.018 3.960 -0.002 0.000 0.296 16 G C -1.774 173.136 174.900 0.016 0.000 1.289 16 G CA -1.062 44.051 45.100 0.021 0.000 0.996 16 G HN -0.135 nan 8.290 nan 0.000 0.487 17 V N 0.012 119.944 119.914 0.031 0.000 2.509 17 V HA 0.567 4.685 4.120 -0.002 0.000 0.284 17 V C 0.521 176.576 176.094 -0.065 0.000 1.047 17 V CA -0.500 61.764 62.300 -0.061 0.000 0.952 17 V CB 1.412 33.179 31.823 -0.094 0.000 0.988 17 V HN 0.824 nan 8.190 nan 0.000 0.469 18 V N 5.550 125.339 119.914 -0.207 0.000 2.398 18 V HA 0.484 4.602 4.120 -0.002 0.000 0.286 18 V C -0.910 175.022 176.094 -0.269 0.000 1.026 18 V CA -0.719 61.530 62.300 -0.086 0.000 0.868 18 V CB 1.152 32.965 31.823 -0.015 0.000 0.982 18 V HN 0.725 nan 8.190 nan 0.000 0.443 19 Y N 2.262 122.614 120.300 0.085 0.000 2.468 19 Y HA 0.493 5.041 4.550 -0.002 0.000 0.342 19 Y C 0.326 176.280 175.900 0.089 0.000 1.021 19 Y CA -0.889 57.256 58.100 0.075 0.000 1.079 19 Y CB 1.733 40.225 38.460 0.053 0.000 1.226 19 Y HN 0.488 nan 8.280 nan 0.000 0.460 20 K N 2.028 122.563 120.400 0.226 0.000 2.322 20 K HA 0.733 5.052 4.320 -0.002 0.000 0.283 20 K C -1.022 175.619 176.600 0.070 0.000 1.042 20 K CA -0.114 56.231 56.287 0.097 0.000 0.958 20 K CB 0.386 32.869 32.500 -0.028 0.000 0.984 20 K HN 0.833 nan 8.250 nan 0.000 0.473 21 A N 4.037 126.870 122.820 0.021 0.000 2.587 21 A HA 0.496 4.815 4.320 -0.002 0.000 0.293 21 A C -1.474 176.154 177.584 0.073 0.000 1.087 21 A CA -0.901 51.175 52.037 0.065 0.000 0.692 21 A CB 1.487 20.543 19.000 0.094 0.000 1.291 21 A HN 0.826 nan 8.150 nan 0.000 0.407 22 R N 1.513 122.072 120.500 0.099 0.000 2.387 22 R HA 0.285 4.624 4.340 -0.002 0.000 0.314 22 R C -0.892 175.460 176.300 0.088 0.000 0.958 22 R CA -0.650 55.493 56.100 0.071 0.000 0.846 22 R CB 0.864 31.163 30.300 -0.002 0.000 1.147 22 R HN 0.788 nan 8.270 nan 0.000 0.447 23 N N 3.787 122.518 118.700 0.051 0.000 2.406 23 N HA -0.028 4.711 4.740 -0.002 0.000 0.265 23 N C 0.066 175.438 175.510 -0.229 0.000 1.203 23 N CA 0.441 53.344 53.050 -0.244 0.000 0.945 23 N CB 0.931 39.344 38.487 -0.123 0.000 1.165 23 N HN 0.624 nan 8.380 nan 0.000 0.485 24 K N 2.727 122.948 120.400 -0.297 0.000 2.281 24 K HA -0.132 4.187 4.320 -0.002 0.000 0.203 24 K C 1.542 178.046 176.600 -0.159 0.000 1.046 24 K CA 1.180 57.354 56.287 -0.188 0.000 0.938 24 K CB 0.046 32.438 32.500 -0.181 0.000 0.737 24 K HN 0.596 nan 8.250 nan 0.000 0.458 25 L N -2.231 118.876 121.223 -0.193 0.000 2.316 25 L HA 0.107 4.446 4.340 -0.002 0.000 0.207 25 L C 2.200 179.014 176.870 -0.092 0.000 1.070 25 L CA 0.792 55.553 54.840 -0.133 0.000 0.820 25 L CB -0.867 41.111 42.059 -0.135 0.000 0.992 25 L HN -0.063 nan 8.230 nan 0.000 0.466 26 T N -3.723 110.777 114.554 -0.090 0.000 3.057 26 T HA 0.361 4.709 4.350 -0.002 0.000 0.254 26 T C 1.628 176.308 174.700 -0.033 0.000 1.094 26 T CA 0.483 62.555 62.100 -0.047 0.000 1.088 26 T CB 0.248 69.101 68.868 -0.025 0.000 0.934 26 T HN 0.631 nan 8.240 nan 0.000 0.497 27 G N 1.171 109.944 108.800 -0.044 0.000 2.184 27 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.264 27 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.264 27 G C -0.054 174.840 174.900 -0.009 0.000 0.975 27 G CA 0.307 45.390 45.100 -0.028 0.000 0.642 27 G HN 0.795 nan 8.290 nan 0.000 0.536 28 E N 0.567 120.770 120.200 0.006 0.000 2.373 28 E HA 0.490 4.838 4.350 -0.002 0.000 0.267 28 E C 0.710 177.336 176.600 0.042 0.000 1.032 28 E CA 0.110 56.530 56.400 0.034 0.000 0.889 28 E CB 1.296 31.029 29.700 0.056 0.000 0.984 28 E HN 1.135 nan 8.360 nan 0.000 0.425 29 V N 4.214 124.137 119.914 0.014 0.000 2.481 29 V HA 0.782 4.901 4.120 -0.002 0.000 0.286 29 V C -0.290 175.810 176.094 0.011 0.000 1.042 29 V CA -0.187 62.084 62.300 -0.050 0.000 0.928 29 V CB 1.066 32.763 31.823 -0.209 0.000 0.986 29 V HN 0.574 nan 8.190 nan 0.000 0.462 30 V N 2.099 122.037 119.914 0.040 0.000 3.181 30 V HA 1.020 5.138 4.120 -0.002 0.000 0.308 30 V C 0.030 176.244 176.094 0.200 0.000 1.214 30 V CA -0.568 61.826 62.300 0.157 0.000 1.053 30 V CB 1.419 33.323 31.823 0.135 0.000 1.069 30 V HN 1.748 nan 8.190 nan 0.000 0.441 31 A N 2.495 125.488 122.820 0.289 0.000 2.260 31 A HA 0.769 5.087 4.320 -0.002 0.000 0.314 31 A C -0.599 177.114 177.584 0.213 0.000 1.257 31 A CA -0.552 51.663 52.037 0.296 0.000 0.871 31 A CB 0.717 19.900 19.000 0.304 0.000 1.166 31 A HN 1.088 nan 8.150 nan 0.000 0.522 32 L N 3.177 124.499 121.223 0.166 0.000 2.280 32 L HA 0.443 4.782 4.340 -0.002 0.000 0.287 32 L C -0.201 176.809 176.870 0.233 0.000 1.023 32 L CA -0.279 54.614 54.840 0.089 0.000 0.819 32 L CB 1.171 43.200 42.059 -0.050 0.000 1.212 32 L HN 0.834 nan 8.230 nan 0.000 0.420 33 K N 5.437 125.981 120.400 0.239 0.000 2.265 33 K HA 0.348 4.667 4.320 -0.002 0.000 0.267 33 K C -0.752 175.970 176.600 0.204 0.000 0.994 33 K CA -0.620 55.817 56.287 0.250 0.000 0.860 33 K CB 1.060 33.744 32.500 0.307 0.000 1.099 33 K HN 0.491 nan 8.250 nan 0.000 0.448 34 K N 5.007 125.519 120.400 0.185 0.000 2.262 34 K HA 0.270 4.588 4.320 -0.002 0.000 0.282 34 K C -0.240 176.313 176.600 -0.079 0.000 1.066 34 K CA -0.669 55.618 56.287 -0.000 0.000 0.901 34 K CB 0.862 33.418 32.500 0.093 0.000 1.089 34 K HN 0.437 nan 8.250 nan 0.000 0.476 35 I N 5.087 125.542 120.570 -0.192 0.000 2.406 35 I HA 0.188 4.356 4.170 -0.002 0.000 0.293 35 I C 0.350 176.330 176.117 -0.228 0.000 1.101 35 I CA 0.423 61.591 61.300 -0.220 0.000 1.334 35 I CB -0.463 37.334 38.000 -0.339 0.000 1.421 35 I HN 0.627 nan 8.210 nan 0.000 0.513 47 T N 1.475 116.020 114.554 -0.016 0.000 2.746 47 T HA 0.184 4.532 4.350 -0.002 0.000 0.267 47 T C 2.015 176.678 174.700 -0.062 0.000 1.039 47 T CA 1.805 63.888 62.100 -0.029 0.000 1.142 47 T CB -1.027 67.831 68.868 -0.017 0.000 0.866 47 T HN 0.978 nan 8.240 nan 0.000 0.444 48 A N 1.981 124.765 122.820 -0.060 0.000 1.902 48 A HA 0.077 4.395 4.320 -0.002 0.000 0.217 48 A C 2.449 179.954 177.584 -0.132 0.000 1.181 48 A CA 1.383 53.347 52.037 -0.123 0.000 0.623 48 A CB -0.761 18.250 19.000 0.019 0.000 0.818 48 A HN 0.489 nan 8.150 nan 0.000 0.443 49 I N -0.349 120.163 120.570 -0.097 0.000 2.091 49 I HA -0.260 3.908 4.170 -0.002 0.000 0.239 49 I C 2.591 178.665 176.117 -0.073 0.000 1.061 49 I CA 1.909 63.148 61.300 -0.102 0.000 1.317 49 I CB -1.246 36.692 38.000 -0.103 0.000 1.031 49 I HN 0.256 nan 8.210 nan 0.000 0.401 50 R N 0.539 121.005 120.500 -0.057 0.000 2.120 50 R HA -0.119 4.219 4.340 -0.002 0.000 0.234 50 R C 2.198 178.462 176.300 -0.059 0.000 1.123 50 R CA 0.752 56.826 56.100 -0.043 0.000 0.975 50 R CB -0.308 29.975 30.300 -0.028 0.000 0.866 50 R HN 0.357 nan 8.270 nan 0.000 0.446 51 E N 0.200 120.344 120.200 -0.092 0.000 2.031 51 E HA -0.148 4.200 4.350 -0.002 0.000 0.193 51 E C 1.918 178.448 176.600 -0.117 0.000 0.994 51 E CA 1.104 57.435 56.400 -0.114 0.000 0.800 51 E CB -0.191 29.399 29.700 -0.182 0.000 0.752 51 E HN 0.124 nan 8.360 nan 0.000 0.447 52 I N 1.370 121.849 120.570 -0.152 0.000 2.248 52 I HA -0.259 3.909 4.170 -0.002 0.000 0.248 52 I C 2.366 178.446 176.117 -0.062 0.000 1.107 52 I CA 1.171 62.401 61.300 -0.117 0.000 1.373 52 I CB -0.724 37.211 38.000 -0.109 0.000 1.055 52 I HN -0.067 nan 8.210 nan 0.000 0.418 53 S N 0.046 115.715 115.700 -0.052 0.000 2.382 53 S HA -0.104 4.364 4.470 -0.002 0.000 0.228 53 S C 2.021 176.610 174.600 -0.019 0.000 1.027 53 S CA 1.030 59.213 58.200 -0.028 0.000 0.991 53 S CB -0.394 62.794 63.200 -0.019 0.000 0.823 53 S HN 0.393 nan 8.310 nan 0.000 0.469 54 L N 1.065 122.275 121.223 -0.022 0.000 2.131 54 L HA -0.091 4.248 4.340 -0.002 0.000 0.210 54 L C 2.053 178.920 176.870 -0.006 0.000 1.092 54 L CA 0.951 55.785 54.840 -0.010 0.000 0.759 54 L CB -0.567 41.486 42.059 -0.011 0.000 0.903 54 L HN 0.308 nan 8.230 nan 0.000 0.435 55 L N -0.428 120.791 121.223 -0.007 0.000 2.217 55 L HA -0.152 4.187 4.340 -0.002 0.000 0.211 55 L C 2.489 179.373 176.870 0.023 0.000 1.107 55 L CA 0.619 55.470 54.840 0.018 0.000 0.783 55 L CB -0.434 41.647 42.059 0.036 0.000 0.919 55 L HN 0.166 nan 8.230 nan 0.000 0.442 56 K N 0.765 121.167 120.400 0.004 0.000 2.360 56 K HA -0.182 4.137 4.320 -0.002 0.000 0.201 56 K C 1.632 178.237 176.600 0.008 0.000 1.046 56 K CA 1.230 57.516 56.287 -0.001 0.000 0.945 56 K CB 0.091 32.583 32.500 -0.015 0.000 0.750 56 K HN 0.085 nan 8.250 nan 0.000 0.464 57 E N -0.656 119.551 120.200 0.010 0.000 2.452 57 E HA 0.100 4.449 4.350 -0.002 0.000 0.197 57 E C -0.511 176.105 176.600 0.025 0.000 1.022 57 E CA 0.061 56.471 56.400 0.017 0.000 0.890 57 E CB 0.167 29.879 29.700 0.019 0.000 0.918 57 E HN 0.102 nan 8.360 nan 0.000 0.496 58 L N 2.129 123.364 121.223 0.021 0.000 2.399 58 L HA 0.222 4.561 4.340 -0.002 0.000 0.257 58 L C -1.006 175.925 176.870 0.103 0.000 1.236 58 L CA 0.212 55.089 54.840 0.062 0.000 1.144 58 L CB -0.670 41.386 42.059 -0.005 0.000 1.379 58 L HN -0.089 nan 8.230 nan 0.000 0.414 59 N N 2.172 120.894 118.700 0.036 0.000 2.421 59 N HA 0.515 5.253 4.740 -0.002 0.000 0.285 59 N C -1.179 174.093 175.510 -0.397 0.000 1.027 59 N CA -0.618 52.366 53.050 -0.110 0.000 0.918 59 N CB 0.931 39.374 38.487 -0.073 0.000 1.152 59 N HN 0.495 nan 8.380 nan 0.000 0.485 60 H N 1.161 119.934 119.070 -0.495 0.000 3.079 60 H HA 0.265 4.820 4.556 -0.002 0.000 0.356 60 H C -2.320 172.808 175.328 -0.334 0.000 1.221 60 H CA -1.563 54.096 56.048 -0.649 0.000 1.185 60 H CB 1.831 30.957 29.762 -1.060 0.000 1.882 60 H HN 0.298 nan 8.280 nan 0.000 0.543 61 P HA -0.063 nan 4.420 nan 0.000 0.221 61 P C -0.212 177.031 177.300 -0.096 0.000 1.145 61 P CA 1.357 64.269 63.100 -0.313 0.000 0.795 61 P CB 0.188 31.665 31.700 -0.371 0.000 0.775 62 N N -1.237 117.542 118.700 0.132 0.000 2.238 62 N HA 0.208 4.947 4.740 -0.002 0.000 0.222 62 N C -0.208 175.334 175.510 0.053 0.000 1.133 62 N CA -0.090 53.025 53.050 0.108 0.000 0.854 62 N CB 0.212 38.772 38.487 0.122 0.000 1.041 62 N HN 0.126 nan 8.380 nan 0.000 0.510 63 I N 1.055 121.645 120.570 0.033 0.000 2.389 63 I HA 0.237 4.406 4.170 -0.002 0.000 0.288 63 I C -0.123 176.009 176.117 0.024 0.000 0.999 63 I CA -1.124 60.178 61.300 0.004 0.000 1.129 63 I CB 1.986 39.949 38.000 -0.062 0.000 1.288 63 I HN -0.223 nan 8.210 nan 0.000 0.444 64 V N 6.345 126.283 119.914 0.039 0.000 2.584 64 V HA -0.098 4.020 4.120 -0.002 0.000 0.303 64 V C 0.709 176.901 176.094 0.162 0.000 1.035 64 V CA 0.170 62.503 62.300 0.055 0.000 1.172 64 V CB 0.154 31.964 31.823 -0.023 0.000 0.896 64 V HN 0.683 nan 8.190 nan 0.000 0.486 65 K N 4.847 125.339 120.400 0.153 0.000 2.379 65 K HA 0.212 4.531 4.320 -0.002 0.000 0.284 65 K C -0.393 176.351 176.600 0.241 0.000 1.044 65 K CA -0.760 55.616 56.287 0.147 0.000 0.974 65 K CB 0.564 33.109 32.500 0.076 0.000 0.962 65 K HN 0.513 nan 8.250 nan 0.000 0.474 66 L N 6.835 128.163 121.223 0.174 0.000 2.407 66 L HA 0.057 4.396 4.340 -0.002 0.000 0.282 66 L C 0.306 177.118 176.870 -0.097 0.000 1.110 66 L CA 0.148 54.936 54.840 -0.086 0.000 0.863 66 L CB 0.297 42.297 42.059 -0.098 0.000 1.207 66 L HN 0.808 nan 8.230 nan 0.000 0.454 67 L N 3.407 124.562 121.223 -0.113 0.000 2.072 67 L HA 0.172 4.511 4.340 -0.002 0.000 0.205 67 L C 0.537 177.376 176.870 -0.052 0.000 1.079 67 L CA 0.980 55.795 54.840 -0.041 0.000 0.752 67 L CB -0.709 41.353 42.059 0.005 0.000 0.906 67 L HN 0.642 nan 8.230 nan 0.000 0.436 68 D N -2.636 117.696 120.400 -0.113 0.000 2.683 68 D HA 0.393 5.031 4.640 -0.002 0.000 0.246 68 D C -1.441 174.797 176.300 -0.103 0.000 1.238 68 D CA -0.204 53.759 54.000 -0.062 0.000 0.759 68 D CB 2.953 43.764 40.800 0.017 0.000 1.349 68 D HN -0.396 nan 8.370 nan 0.000 0.426 69 V N 2.020 121.913 119.914 -0.037 0.000 2.482 69 V HA 0.458 4.577 4.120 -0.002 0.000 0.295 69 V C -0.218 175.915 176.094 0.065 0.000 1.026 69 V CA -0.546 61.746 62.300 -0.013 0.000 0.856 69 V CB 1.600 33.410 31.823 -0.022 0.000 1.001 69 V HN 0.378 nan 8.190 nan 0.000 0.424 70 I N 4.576 125.218 120.570 0.121 0.000 2.371 70 I HA 0.377 4.546 4.170 -0.002 0.000 0.282 70 I C -0.035 176.250 176.117 0.280 0.000 1.031 70 I CA -0.256 61.155 61.300 0.185 0.000 1.180 70 I CB 0.737 38.844 38.000 0.179 0.000 1.336 70 I HN 0.651 nan 8.210 nan 0.000 0.467 71 H N 6.076 125.208 119.070 0.103 0.000 2.597 71 H HA 0.498 5.053 4.556 -0.002 0.000 0.303 71 H C -1.073 174.309 175.328 0.090 0.000 1.057 71 H CA -0.137 55.963 56.048 0.086 0.000 1.261 71 H CB 0.858 30.651 29.762 0.052 0.000 1.397 71 H HN 0.498 nan 8.280 nan 0.000 0.461 72 T N 4.077 118.661 114.554 0.051 0.000 2.982 72 T HA 0.029 4.377 4.350 -0.002 0.000 0.321 72 T C -0.333 174.376 174.700 0.014 0.000 1.229 72 T CA -0.757 61.339 62.100 -0.006 0.000 1.044 72 T CB 1.557 70.475 68.868 0.083 0.000 1.184 72 T HN 0.751 nan 8.240 nan 0.000 0.477 73 E N 1.734 121.915 120.200 -0.033 0.000 2.539 73 E HA -0.220 4.128 4.350 -0.002 0.000 0.253 73 E C 0.210 176.805 176.600 -0.010 0.000 1.145 73 E CA 0.975 57.372 56.400 -0.006 0.000 0.738 73 E CB -1.754 27.973 29.700 0.044 0.000 1.308 73 E HN 0.772 nan 8.360 nan 0.000 0.409 74 N N -1.733 116.918 118.700 -0.083 0.000 2.708 74 N HA -0.223 4.516 4.740 -0.002 0.000 0.251 74 N C -0.657 174.923 175.510 0.117 0.000 1.123 74 N CA 1.653 54.711 53.050 0.013 0.000 0.739 74 N CB -0.104 38.402 38.487 0.032 0.000 1.113 74 N HN 0.204 nan 8.380 nan 0.000 0.561 75 K N 0.272 120.743 120.400 0.118 0.000 2.238 75 K HA 0.586 4.904 4.320 -0.002 0.000 0.239 75 K C -0.263 176.395 176.600 0.097 0.000 0.987 75 K CA -0.632 55.681 56.287 0.044 0.000 0.857 75 K CB 1.740 34.227 32.500 -0.022 0.000 1.154 75 K HN 0.067 nan 8.250 nan 0.000 0.439 76 L N 2.490 123.604 121.223 -0.181 0.000 2.376 76 L HA 0.412 4.751 4.340 -0.002 0.000 0.275 76 L C -1.563 175.093 176.870 -0.357 0.000 0.987 76 L CA -0.809 53.954 54.840 -0.128 0.000 0.828 76 L CB 1.006 43.002 42.059 -0.105 0.000 1.249 76 L HN 0.541 nan 8.230 nan 0.000 0.409 77 Y N 4.354 124.668 120.300 0.023 0.000 2.409 77 Y HA 0.503 5.052 4.550 -0.002 0.000 0.343 77 Y C -0.244 175.621 175.900 -0.059 0.000 0.973 77 Y CA -0.651 57.436 58.100 -0.021 0.000 1.064 77 Y CB 2.110 40.534 38.460 -0.060 0.000 1.207 77 Y HN 0.316 nan 8.280 nan 0.000 0.452 78 L N 4.428 125.692 121.223 0.068 0.000 2.305 78 L HA 0.581 4.920 4.340 -0.002 0.000 0.284 78 L C -0.942 175.789 176.870 -0.232 0.000 1.013 78 L CA -1.126 53.639 54.840 -0.124 0.000 0.819 78 L CB 1.397 43.410 42.059 -0.076 0.000 1.227 78 L HN 0.340 nan 8.230 nan 0.000 0.417 79 V N 3.571 123.274 119.914 -0.351 0.000 2.333 79 V HA 0.374 4.493 4.120 -0.002 0.000 0.274 79 V C -0.233 175.637 176.094 -0.372 0.000 1.028 79 V CA -0.295 61.834 62.300 -0.285 0.000 0.851 79 V CB 0.749 32.445 31.823 -0.212 0.000 1.000 79 V HN 0.366 nan 8.190 nan 0.000 0.456 80 F N 1.587 121.557 119.950 0.033 0.000 2.470 80 F HA 0.415 4.941 4.527 -0.002 0.000 0.329 80 F C 0.782 176.624 175.800 0.071 0.000 1.072 80 F CA -1.013 57.017 58.000 0.050 0.000 0.989 80 F CB 1.132 40.162 39.000 0.050 0.000 1.193 80 F HN 0.536 nan 8.300 nan 0.000 0.481 81 E N 1.865 122.228 120.200 0.271 0.000 2.568 81 E HA -0.120 4.229 4.350 -0.002 0.000 0.262 81 E C -1.259 175.465 176.600 0.207 0.000 0.961 81 E CA 0.012 56.531 56.400 0.198 0.000 0.945 81 E CB 0.372 30.155 29.700 0.139 0.000 0.924 81 E HN 0.457 nan 8.360 nan 0.000 0.467 82 F N 5.192 125.164 119.950 0.037 0.000 2.404 82 F HA 0.389 4.915 4.527 -0.002 0.000 0.345 82 F C -1.185 174.571 175.800 -0.074 0.000 1.110 82 F CA -0.593 57.387 58.000 -0.032 0.000 1.130 82 F CB 0.517 39.469 39.000 -0.080 0.000 1.129 82 F HN 0.348 nan 8.300 nan 0.000 0.500 83 L N 5.657 126.391 121.223 -0.815 0.000 2.341 83 L HA 0.353 4.692 4.340 -0.002 0.000 0.267 83 L C 0.227 176.438 176.870 -1.097 0.000 1.009 83 L CA -0.505 53.934 54.840 -0.667 0.000 0.819 83 L CB 1.890 43.766 42.059 -0.305 0.000 1.323 83 L HN 0.608 nan 8.230 nan 0.000 0.425 84 H N -0.840 117.931 119.070 -0.499 0.000 2.544 84 H HA 0.190 4.745 4.556 -0.002 0.000 0.269 84 H C -0.126 175.092 175.328 -0.184 0.000 0.970 84 H CA 0.291 56.168 56.048 -0.285 0.000 1.219 84 H CB 0.464 30.231 29.762 0.009 0.000 1.421 84 H HN 0.486 nan 8.280 nan 0.000 0.555 85 Q N 1.012 120.752 119.800 -0.101 0.000 2.377 85 Q HA 0.253 4.592 4.340 -0.002 0.000 0.279 85 Q C -1.899 174.039 176.000 -0.104 0.000 1.049 85 Q CA -0.967 54.802 55.803 -0.057 0.000 0.825 85 Q CB 1.866 30.592 28.738 -0.020 0.000 1.401 85 Q HN 0.226 nan 8.270 nan 0.000 0.404 86 D N 1.669 122.032 120.400 -0.061 0.000 2.340 86 D HA 0.221 4.860 4.640 -0.002 0.000 0.243 86 D C 0.320 176.619 176.300 -0.002 0.000 0.988 86 D CA -0.789 53.167 54.000 -0.072 0.000 0.959 86 D CB 0.922 41.674 40.800 -0.080 0.000 1.226 86 D HN 0.507 nan 8.370 nan 0.000 0.509 87 L N 0.787 121.994 121.223 -0.026 0.000 2.131 87 L HA -0.062 4.277 4.340 -0.002 0.000 0.210 87 L C 2.078 179.010 176.870 0.105 0.000 1.092 87 L CA 1.797 56.676 54.840 0.065 0.000 0.759 87 L CB -0.689 41.365 42.059 -0.008 0.000 0.903 87 L HN 0.690 nan 8.230 nan 0.000 0.435 88 K N -0.718 119.706 120.400 0.040 0.000 2.026 88 K HA -0.229 4.089 4.320 -0.002 0.000 0.208 88 K C 2.283 178.927 176.600 0.074 0.000 1.048 88 K CA 1.282 57.599 56.287 0.050 0.000 0.929 88 K CB -0.166 32.342 32.500 0.014 0.000 0.713 88 K HN 0.114 nan 8.250 nan 0.000 0.439 89 K N 0.272 120.720 120.400 0.080 0.000 2.097 89 K HA -0.141 4.178 4.320 -0.002 0.000 0.205 89 K C 2.011 178.708 176.600 0.162 0.000 1.050 89 K CA 1.044 57.390 56.287 0.098 0.000 0.938 89 K CB -0.294 32.256 32.500 0.084 0.000 0.718 89 K HN 0.172 nan 8.250 nan 0.000 0.442 90 F N 1.401 121.370 119.950 0.032 0.000 2.146 90 F HA -0.078 4.447 4.527 -0.002 0.000 0.298 90 F C 2.189 178.030 175.800 0.068 0.000 1.096 90 F CA 1.197 59.230 58.000 0.055 0.000 1.275 90 F CB -0.220 38.818 39.000 0.063 0.000 1.008 90 F HN -0.064 nan 8.300 nan 0.000 0.480 91 M N -0.172 119.439 119.600 0.020 0.000 2.086 91 M HA -0.231 4.247 4.480 -0.002 0.000 0.261 91 M C 1.829 178.093 176.300 -0.060 0.000 1.067 91 M CA 1.877 57.140 55.300 -0.062 0.000 1.116 91 M CB -0.638 31.986 32.600 0.039 0.000 1.348 91 M HN 0.022 nan 8.290 nan 0.000 0.407 92 D N 0.602 121.002 120.400 -0.000 0.000 2.104 92 D HA -0.121 4.518 4.640 -0.002 0.000 0.194 92 D C 1.891 178.182 176.300 -0.015 0.000 0.994 92 D CA 1.739 55.743 54.000 0.007 0.000 0.830 92 D CB -0.255 40.565 40.800 0.033 0.000 0.959 92 D HN 0.345 nan 8.370 nan 0.000 0.452 93 A N 0.043 122.855 122.820 -0.014 0.000 2.070 93 A HA -0.077 4.242 4.320 -0.002 0.000 0.220 93 A C 2.056 179.595 177.584 -0.076 0.000 1.159 93 A CA 1.261 53.289 52.037 -0.015 0.000 0.656 93 A CB -0.064 18.973 19.000 0.061 0.000 0.800 93 A HN 0.127 nan 8.150 nan 0.000 0.453 94 S N -0.922 114.667 115.700 -0.184 0.000 2.568 94 S HA 0.416 4.884 4.470 -0.002 0.000 0.232 94 S C 1.614 176.144 174.600 -0.116 0.000 0.975 94 S CA 0.277 58.353 58.200 -0.206 0.000 0.949 94 S CB 0.395 63.319 63.200 -0.460 0.000 0.829 94 S HN 0.703 nan 8.310 nan 0.000 0.479 95 A N 1.368 124.141 122.820 -0.078 0.000 2.014 95 A HA 0.112 4.431 4.320 -0.002 0.000 0.218 95 A C 1.873 179.433 177.584 -0.040 0.000 1.163 95 A CA 0.772 52.778 52.037 -0.051 0.000 0.652 95 A CB -0.301 18.679 19.000 -0.032 0.000 0.808 95 A HN 0.431 nan 8.150 nan 0.000 0.449 96 L N -0.657 120.545 121.223 -0.036 0.000 2.131 96 L HA -0.058 4.280 4.340 -0.002 0.000 0.206 96 L C 2.150 179.003 176.870 -0.028 0.000 1.087 96 L CA 2.128 56.950 54.840 -0.029 0.000 0.767 96 L CB -1.084 40.960 42.059 -0.025 0.000 0.917 96 L HN 0.390 nan 8.230 nan 0.000 0.441 97 T N -1.436 113.100 114.554 -0.030 0.000 3.023 97 T HA 0.296 4.644 4.350 -0.002 0.000 0.249 97 T C 0.787 175.472 174.700 -0.024 0.000 1.050 97 T CA 0.584 62.672 62.100 -0.021 0.000 1.088 97 T CB 0.484 69.346 68.868 -0.010 0.000 0.946 97 T HN 0.466 nan 8.240 nan 0.000 0.480 98 G N 2.012 110.787 108.800 -0.041 0.000 2.728 98 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.686 98 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.686 98 G C -0.421 174.448 174.900 -0.051 0.000 1.337 98 G CA -0.988 44.083 45.100 -0.048 0.000 0.861 98 G HN 0.502 nan 8.290 nan 0.000 0.597 99 I N 2.910 123.435 120.570 -0.075 0.000 2.821 99 I HA 0.075 4.244 4.170 -0.002 0.000 0.294 99 I C -1.359 174.760 176.117 0.003 0.000 1.210 99 I CA -0.889 60.382 61.300 -0.050 0.000 1.430 99 I CB 0.245 38.245 38.000 -0.001 0.000 1.356 99 I HN 0.272 nan 8.210 nan 0.000 0.563 100 P HA -0.052 nan 4.420 nan 0.000 0.266 100 P C 0.520 177.827 177.300 0.012 0.000 1.195 100 P CA -0.321 62.786 63.100 0.012 0.000 0.768 100 P CB 0.660 32.366 31.700 0.010 0.000 0.838 101 L N 6.432 127.670 121.223 0.026 0.000 2.079 101 L HA -0.068 4.271 4.340 -0.002 0.000 0.210 101 L C -1.013 175.863 176.870 0.010 0.000 1.081 101 L CA 2.379 57.253 54.840 0.056 0.000 0.752 101 L CB -1.884 40.215 42.059 0.067 0.000 0.896 101 L HN 0.376 nan 8.230 nan 0.000 0.433 102 P HA -0.138 nan 4.420 nan 0.000 0.218 102 P C 1.850 179.089 177.300 -0.103 0.000 1.149 102 P CA 0.976 64.028 63.100 -0.080 0.000 0.817 102 P CB -0.031 31.625 31.700 -0.074 0.000 0.785 103 L N -0.798 120.349 121.223 -0.126 0.000 2.109 103 L HA -0.038 4.300 4.340 -0.002 0.000 0.207 103 L C 2.125 178.826 176.870 -0.281 0.000 1.086 103 L CA 1.505 56.173 54.840 -0.287 0.000 0.760 103 L CB -1.122 40.751 42.059 -0.311 0.000 0.910 103 L HN -0.141 nan 8.230 nan 0.000 0.437 104 I N -0.331 120.209 120.570 -0.050 0.000 2.208 104 I HA -0.350 3.818 4.170 -0.002 0.000 0.245 104 I C 2.535 178.755 176.117 0.172 0.000 1.097 104 I CA 1.758 63.136 61.300 0.130 0.000 1.363 104 I CB -0.425 37.717 38.000 0.237 0.000 1.051 104 I HN 0.318 nan 8.210 nan 0.000 0.413 105 K N 0.498 120.964 120.400 0.111 0.000 2.103 105 K HA -0.178 4.141 4.320 -0.002 0.000 0.204 105 K C 2.354 179.075 176.600 0.201 0.000 1.052 105 K CA 1.602 57.967 56.287 0.129 0.000 0.945 105 K CB -0.051 32.330 32.500 -0.198 0.000 0.722 105 K HN 0.146 nan 8.250 nan 0.000 0.443 106 S N -0.402 115.336 115.700 0.062 0.000 2.368 106 S HA -0.147 4.322 4.470 -0.002 0.000 0.224 106 S C 1.888 176.641 174.600 0.255 0.000 1.029 106 S CA 0.854 59.109 58.200 0.091 0.000 0.988 106 S CB -0.376 62.805 63.200 -0.031 0.000 0.838 106 S HN 0.391 nan 8.310 nan 0.000 0.462 107 Y N 1.260 121.620 120.300 0.100 0.000 2.145 107 Y HA 0.006 4.554 4.550 -0.002 0.000 0.286 107 Y C 2.346 178.288 175.900 0.070 0.000 1.145 107 Y CA 0.610 58.754 58.100 0.074 0.000 1.148 107 Y CB -1.328 37.179 38.460 0.077 0.000 0.981 107 Y HN 0.311 nan 8.280 nan 0.000 0.507 108 L N -0.769 120.618 121.223 0.273 0.000 2.042 108 L HA -0.229 4.110 4.340 -0.002 0.000 0.210 108 L C 2.260 179.187 176.870 0.095 0.000 1.076 108 L CA 1.564 56.498 54.840 0.156 0.000 0.749 108 L CB -1.180 40.926 42.059 0.078 0.000 0.893 108 L HN 0.134 nan 8.230 nan 0.000 0.432 109 F N 0.126 120.014 119.950 -0.103 0.000 2.126 109 F HA -0.256 4.270 4.527 -0.002 0.000 0.299 109 F C 2.494 178.150 175.800 -0.241 0.000 1.096 109 F CA 2.030 59.739 58.000 -0.486 0.000 1.255 109 F CB -0.268 38.450 39.000 -0.470 0.000 0.997 109 F HN 0.234 nan 8.300 nan 0.000 0.479 110 Q N -0.105 119.701 119.800 0.011 0.000 2.123 110 Q HA -0.133 4.205 4.340 -0.002 0.000 0.199 110 Q C 2.333 178.268 176.000 -0.108 0.000 0.966 110 Q CA 1.593 57.367 55.803 -0.048 0.000 0.845 110 Q CB -0.215 28.567 28.738 0.074 0.000 0.907 110 Q HN 0.458 nan 8.270 nan 0.000 0.439 111 L N 0.243 121.424 121.223 -0.071 0.000 2.056 111 L HA -0.192 4.147 4.340 -0.002 0.000 0.207 111 L C 2.244 179.042 176.870 -0.120 0.000 1.078 111 L CA 0.874 55.670 54.840 -0.074 0.000 0.749 111 L CB -0.398 41.639 42.059 -0.037 0.000 0.901 111 L HN 0.245 nan 8.230 nan 0.000 0.433 112 L N -0.677 120.447 121.223 -0.166 0.000 2.079 112 L HA -0.264 4.075 4.340 -0.002 0.000 0.210 112 L C 2.751 179.457 176.870 -0.272 0.000 1.081 112 L CA 1.330 56.048 54.840 -0.202 0.000 0.752 112 L CB -0.521 41.395 42.059 -0.237 0.000 0.896 112 L HN 0.356 nan 8.230 nan 0.000 0.433 113 Q N -0.402 119.180 119.800 -0.363 0.000 2.050 113 Q HA -0.171 4.168 4.340 -0.002 0.000 0.202 113 Q C 2.354 178.134 176.000 -0.366 0.000 0.980 113 Q CA 1.548 57.163 55.803 -0.314 0.000 0.840 113 Q CB -0.515 28.074 28.738 -0.249 0.000 0.898 113 Q HN 0.627 nan 8.270 nan 0.000 0.424 114 G N 1.279 109.866 108.800 -0.355 0.000 2.491 114 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.218 114 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.218 114 G C 1.436 176.123 174.900 -0.354 0.000 1.180 114 G CA 0.788 45.616 45.100 -0.453 0.000 0.774 114 G HN 0.170 nan 8.290 nan 0.000 0.562 115 L N 0.679 121.759 121.223 -0.239 0.000 1.989 115 L HA -0.136 4.203 4.340 -0.002 0.000 0.211 115 L C 3.490 180.117 176.870 -0.405 0.000 1.071 115 L CA 1.206 55.841 54.840 -0.341 0.000 0.749 115 L CB -0.612 41.281 42.059 -0.278 0.000 0.890 115 L HN 0.335 nan 8.230 nan 0.000 0.431 116 A N -0.136 122.553 122.820 -0.218 0.000 1.948 116 A HA -0.304 4.015 4.320 -0.002 0.000 0.220 116 A C 2.156 179.705 177.584 -0.058 0.000 1.177 116 A CA 1.965 53.949 52.037 -0.088 0.000 0.636 116 A CB -0.893 18.066 19.000 -0.069 0.000 0.815 116 A HN 0.431 nan 8.150 nan 0.000 0.449 117 F N 0.431 120.217 119.950 -0.273 0.000 2.051 117 F HA -0.236 4.290 4.527 -0.002 0.000 0.296 117 F C 2.563 178.305 175.800 -0.096 0.000 1.122 117 F CA 1.825 59.702 58.000 -0.206 0.000 1.201 117 F CB -0.860 37.855 39.000 -0.475 0.000 0.978 117 F HN 0.304 nan 8.300 nan 0.000 0.472 118 C N 0.469 119.580 119.300 -0.314 0.000 2.413 118 C HA -0.228 4.231 4.460 -0.002 0.000 0.276 118 C C 2.732 177.715 174.990 -0.013 0.000 1.236 118 C CA 1.335 60.151 59.018 -0.335 0.000 1.735 118 C CB -1.708 25.681 27.740 -0.586 0.000 2.031 118 C HN 0.556 nan 8.230 nan 0.000 0.474 119 H N 1.352 120.418 119.070 -0.007 0.000 2.387 119 H HA -0.093 4.462 4.556 -0.002 0.000 0.299 119 H C 2.541 177.854 175.328 -0.025 0.000 1.099 119 H CA 2.028 58.098 56.048 0.035 0.000 1.315 119 H CB -0.883 28.917 29.762 0.064 0.000 1.380 119 H HN 0.637 nan 8.280 nan 0.000 0.513 120 S N 0.074 115.797 115.700 0.039 0.000 2.447 120 S HA -0.136 4.333 4.470 -0.002 0.000 0.233 120 S C 1.343 175.815 174.600 -0.213 0.000 1.006 120 S CA 0.966 59.118 58.200 -0.081 0.000 0.957 120 S CB -0.340 62.787 63.200 -0.121 0.000 0.773 120 S HN 0.497 nan 8.310 nan 0.000 0.507 121 H N 1.285 120.221 119.070 -0.223 0.000 2.526 121 H HA 0.431 4.986 4.556 -0.002 0.000 0.274 121 H C 0.363 175.639 175.328 -0.087 0.000 0.999 121 H CA 0.022 55.951 56.048 -0.199 0.000 1.157 121 H CB 0.015 29.578 29.762 -0.332 0.000 1.407 121 H HN 0.351 nan 8.280 nan 0.000 0.568 122 R N -1.126 119.404 120.500 0.051 0.000 3.651 122 R HA -0.122 4.217 4.340 -0.002 0.000 0.292 122 R C -1.044 175.319 176.300 0.105 0.000 1.161 122 R CA 0.456 56.593 56.100 0.062 0.000 0.787 122 R CB -2.489 27.824 30.300 0.021 0.000 1.249 122 R HN 0.040 nan 8.270 nan 0.000 0.476 123 V N 1.931 121.945 119.914 0.167 0.000 2.398 123 V HA 0.446 4.564 4.120 -0.002 0.000 0.286 123 V C 0.653 177.009 176.094 0.437 0.000 1.026 123 V CA -0.642 61.796 62.300 0.231 0.000 0.868 123 V CB 1.693 33.621 31.823 0.174 0.000 0.982 123 V HN 0.140 nan 8.190 nan 0.000 0.443 124 L N 3.150 124.586 121.223 0.355 0.000 2.334 124 L HA 0.505 4.844 4.340 -0.002 0.000 0.272 124 L C 1.114 178.063 176.870 0.132 0.000 1.020 124 L CA -0.681 54.380 54.840 0.367 0.000 0.812 124 L CB 1.519 43.715 42.059 0.227 0.000 1.264 124 L HN 0.732 nan 8.230 nan 0.000 0.439 125 H N 1.321 120.217 119.070 -0.290 0.000 2.329 125 H HA 0.026 4.581 4.556 -0.002 0.000 0.306 125 H C 0.892 176.086 175.328 -0.222 0.000 1.062 125 H CA 1.650 57.253 56.048 -0.741 0.000 1.364 125 H CB 0.383 29.490 29.762 -1.092 0.000 1.409 125 H HN 0.622 nan 8.280 nan 0.000 0.519 126 R N -1.691 118.897 120.500 0.147 0.000 3.769 126 R HA -0.202 4.137 4.340 -0.002 0.000 0.443 126 R C -0.361 176.032 176.300 0.155 0.000 0.647 126 R CA 1.451 57.645 56.100 0.156 0.000 1.563 126 R CB -1.630 28.777 30.300 0.180 0.000 2.174 126 R HN 0.431 nan 8.270 nan 0.000 0.403 127 D N 0.460 121.055 120.400 0.325 0.000 2.952 127 D HA 0.271 4.910 4.640 -0.002 0.000 0.373 127 D C -0.559 175.688 176.300 -0.087 0.000 1.360 127 D CA -0.235 53.863 54.000 0.164 0.000 0.788 127 D CB 0.351 41.240 40.800 0.148 0.000 1.192 127 D HN 0.116 nan 8.370 nan 0.000 0.462 128 L N 1.738 122.757 121.223 -0.339 0.000 2.490 128 L HA 0.190 4.528 4.340 -0.002 0.000 0.274 128 L C 0.610 177.256 176.870 -0.373 0.000 1.201 128 L CA 0.623 55.139 54.840 -0.541 0.000 0.869 128 L CB 0.329 42.147 42.059 -0.402 0.000 1.123 128 L HN 0.210 nan 8.230 nan 0.000 0.484 129 K N 2.202 122.326 120.400 -0.460 0.000 2.597 129 K HA 0.390 4.709 4.320 -0.002 0.000 0.282 129 K C -2.824 173.493 176.600 -0.471 0.000 0.975 129 K CA -1.464 54.425 56.287 -0.663 0.000 0.867 129 K CB 1.516 33.773 32.500 -0.405 0.000 1.465 129 K HN -0.081 nan 8.250 nan 0.000 0.417 130 P HA -0.162 nan 4.420 nan 0.000 0.218 130 P C 0.660 177.864 177.300 -0.160 0.000 1.148 130 P CA 1.354 64.316 63.100 -0.231 0.000 0.822 130 P CB 0.173 31.804 31.700 -0.116 0.000 0.784 131 Q N -0.371 119.336 119.800 -0.155 0.000 2.226 131 Q HA -0.137 4.202 4.340 -0.002 0.000 0.204 131 Q C 1.114 177.038 176.000 -0.126 0.000 0.975 131 Q CA 1.421 57.154 55.803 -0.117 0.000 0.866 131 Q CB -1.076 27.598 28.738 -0.108 0.000 0.915 131 Q HN 0.461 nan 8.270 nan 0.000 0.440 132 N N -0.407 118.203 118.700 -0.150 0.000 2.279 132 N HA 0.098 4.837 4.740 -0.002 0.000 0.226 132 N C -0.863 174.562 175.510 -0.142 0.000 1.126 132 N CA 0.031 53.002 53.050 -0.132 0.000 0.846 132 N CB 0.124 38.563 38.487 -0.079 0.000 1.050 132 N HN 0.079 nan 8.380 nan 0.000 0.502 133 L N 0.886 122.013 121.223 -0.160 0.000 2.316 133 L HA 0.479 4.818 4.340 -0.002 0.000 0.280 133 L C -0.579 176.181 176.870 -0.182 0.000 1.006 133 L CA -0.693 54.046 54.840 -0.168 0.000 0.836 133 L CB 1.399 43.349 42.059 -0.183 0.000 1.221 133 L HN 0.029 nan 8.230 nan 0.000 0.418 134 L N 5.148 126.260 121.223 -0.185 0.000 2.325 134 L HA 0.654 4.993 4.340 -0.002 0.000 0.278 134 L C -0.152 176.581 176.870 -0.228 0.000 1.023 134 L CA -0.759 53.964 54.840 -0.196 0.000 0.811 134 L CB 2.050 43.996 42.059 -0.188 0.000 1.249 134 L HN 0.562 nan 8.230 nan 0.000 0.431 135 I N -0.169 120.262 120.570 -0.232 0.000 2.740 135 I HA 0.647 4.816 4.170 -0.002 0.000 0.303 135 I C -0.837 175.183 176.117 -0.163 0.000 1.044 135 I CA -0.689 60.456 61.300 -0.258 0.000 1.064 135 I CB 2.138 39.914 38.000 -0.372 0.000 1.249 135 I HN 0.612 nan 8.210 nan 0.000 0.433 136 N N 0.807 119.436 118.700 -0.118 0.000 2.653 136 N HA 0.362 5.101 4.740 -0.002 0.000 0.294 136 N C 0.524 175.996 175.510 -0.063 0.000 1.305 136 N CA -0.175 52.841 53.050 -0.057 0.000 0.827 136 N CB 0.692 39.171 38.487 -0.014 0.000 1.415 136 N HN 0.743 nan 8.380 nan 0.000 0.546 137 T N -3.334 111.195 114.554 -0.042 0.000 3.035 137 T HA 0.002 4.350 4.350 -0.002 0.000 0.268 137 T C 0.584 175.266 174.700 -0.029 0.000 1.109 137 T CA 0.811 62.883 62.100 -0.046 0.000 1.119 137 T CB -0.296 68.548 68.868 -0.040 0.000 0.900 137 T HN 0.549 nan 8.240 nan 0.000 0.503 138 E N 1.150 121.339 120.200 -0.017 0.000 2.502 138 E HA 0.211 4.560 4.350 -0.002 0.000 0.194 138 E C 1.606 178.208 176.600 0.003 0.000 1.062 138 E CA 0.453 56.849 56.400 -0.007 0.000 0.867 138 E CB -0.134 29.564 29.700 -0.003 0.000 0.888 138 E HN 0.738 nan 8.360 nan 0.000 0.510 139 G N 1.389 110.195 108.800 0.010 0.000 2.143 139 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.249 139 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.249 139 G C 0.450 175.434 174.900 0.139 0.000 0.981 139 G CA 0.219 45.357 45.100 0.063 0.000 0.665 139 G HN 0.505 nan 8.290 nan 0.000 0.528 140 A N -0.494 122.362 122.820 0.060 0.000 2.322 140 A HA 0.829 5.147 4.320 -0.002 0.000 0.269 140 A C 0.106 177.654 177.584 -0.060 0.000 1.094 140 A CA 0.193 52.247 52.037 0.028 0.000 0.807 140 A CB 0.930 19.922 19.000 -0.014 0.000 1.047 140 A HN 1.405 nan 8.150 nan 0.000 0.487 141 I N 0.280 120.782 120.570 -0.113 0.000 2.647 141 I HA 0.537 4.705 4.170 -0.002 0.000 0.295 141 I C -0.975 175.051 176.117 -0.152 0.000 1.078 141 I CA -0.601 60.533 61.300 -0.276 0.000 1.048 141 I CB 1.827 39.468 38.000 -0.599 0.000 1.239 141 I HN 0.701 nan 8.210 nan 0.000 0.421 142 K N 7.221 127.532 120.400 -0.148 0.000 2.464 142 K HA 0.519 4.838 4.320 -0.002 0.000 0.253 142 K C -1.587 174.979 176.600 -0.056 0.000 0.933 142 K CA -0.803 55.439 56.287 -0.075 0.000 0.801 142 K CB 2.605 35.069 32.500 -0.062 0.000 1.271 142 K HN 0.465 nan 8.250 nan 0.000 0.430 143 L N 2.319 123.557 121.223 0.024 0.000 2.319 143 L HA 0.397 4.736 4.340 -0.002 0.000 0.280 143 L C 0.103 177.055 176.870 0.137 0.000 1.099 143 L CA -0.316 54.597 54.840 0.121 0.000 0.828 143 L CB 1.136 43.417 42.059 0.370 0.000 1.150 143 L HN 0.697 nan 8.230 nan 0.000 0.442 144 A N 1.863 124.721 122.820 0.065 0.000 2.320 144 A HA 0.599 4.918 4.320 -0.002 0.000 0.334 144 A C 0.032 177.637 177.584 0.036 0.000 1.147 144 A CA -0.405 51.598 52.037 -0.057 0.000 0.820 144 A CB 0.765 19.661 19.000 -0.174 0.000 1.218 144 A HN 0.829 nan 8.150 nan 0.000 0.482 145 D N -1.246 119.054 120.400 -0.166 0.000 3.017 145 D HA -0.155 4.484 4.640 -0.002 0.000 0.220 145 D C -0.507 175.668 176.300 -0.208 0.000 1.141 145 D CA 1.131 55.063 54.000 -0.112 0.000 0.848 145 D CB -1.846 38.949 40.800 -0.008 0.000 1.102 145 D HN 0.427 nan 8.370 nan 0.000 0.427 146 F N 0.774 120.602 119.950 -0.203 0.000 2.538 146 F HA 0.389 4.915 4.527 -0.002 0.000 0.371 146 F C 1.937 177.619 175.800 -0.196 0.000 1.087 146 F CA 1.792 59.617 58.000 -0.292 0.000 1.250 146 F CB 0.744 39.729 39.000 -0.025 0.000 1.110 146 F HN 0.187 nan 8.300 nan 0.000 0.570 147 G N 4.499 113.246 108.800 -0.089 0.000 2.220 147 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.269 147 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.269 147 G C 1.204 176.038 174.900 -0.110 0.000 0.977 147 G CA 0.588 45.688 45.100 0.001 0.000 0.634 147 G HN 0.660 nan 8.290 nan 0.000 0.539 148 L N -0.032 121.114 121.223 -0.129 0.000 2.127 148 L HA -0.029 4.310 4.340 -0.002 0.000 0.211 148 L C 3.288 180.058 176.870 -0.167 0.000 1.089 148 L CA 1.810 56.533 54.840 -0.195 0.000 0.757 148 L CB -0.741 41.314 42.059 -0.006 0.000 0.899 148 L HN 0.452 nan 8.230 nan 0.000 0.434 149 A N 0.272 123.121 122.820 0.048 0.000 1.930 149 A HA -0.223 4.096 4.320 -0.002 0.000 0.217 149 A C 2.482 180.123 177.584 0.095 0.000 1.175 149 A CA 1.613 53.780 52.037 0.217 0.000 0.627 149 A CB -0.514 18.594 19.000 0.180 0.000 0.815 149 A HN 0.384 nan 8.150 nan 0.000 0.443 150 R N -0.322 120.171 120.500 -0.011 0.000 2.090 150 R HA -0.007 4.331 4.340 -0.002 0.000 0.228 150 R C 2.218 178.432 176.300 -0.144 0.000 1.110 150 R CA 1.320 57.397 56.100 -0.039 0.000 0.973 150 R CB -0.410 29.870 30.300 -0.032 0.000 0.869 150 R HN 0.380 nan 8.270 nan 0.000 0.440 151 A N 0.417 123.036 122.820 -0.334 0.000 1.933 151 A HA -0.018 4.300 4.320 -0.002 0.000 0.218 151 A C 0.368 177.532 177.584 -0.699 0.000 1.175 151 A CA 1.007 52.672 52.037 -0.620 0.000 0.628 151 A CB -0.210 18.201 19.000 -0.981 0.000 0.814 151 A HN 0.277 nan 8.150 nan 0.000 0.444 165 T N 2.227 116.677 114.554 -0.173 0.000 2.888 165 T HA 0.359 4.708 4.350 -0.002 0.000 0.301 165 T C 0.484 175.119 174.700 -0.108 0.000 1.001 165 T CA 0.301 62.238 62.100 -0.271 0.000 1.147 165 T CB 0.567 69.183 68.868 -0.420 0.000 0.931 165 T HN 0.199 nan 8.240 nan 0.000 0.541 166 L N 5.240 126.435 121.223 -0.047 0.000 2.554 166 L HA 0.301 4.640 4.340 -0.002 0.000 0.225 166 L C 1.551 178.515 176.870 0.156 0.000 1.104 166 L CA 0.343 55.224 54.840 0.067 0.000 0.866 166 L CB -0.775 41.332 42.059 0.080 0.000 1.047 166 L HN 0.753 nan 8.230 nan 0.000 0.468 167 W N -0.581 120.612 121.300 -0.179 0.000 2.364 167 W HA -0.189 4.470 4.660 -0.003 0.000 0.281 167 W C 1.647 177.882 176.519 -0.473 0.000 1.219 167 W CA 0.754 57.849 57.345 -0.417 0.000 1.220 167 W CB -1.046 27.955 29.460 -0.766 0.000 1.127 167 W HN 0.234 nan 8.180 nan 0.000 0.556 168 Y N -1.023 119.492 120.300 0.358 0.000 2.507 168 Y HA 0.268 4.816 4.550 -0.002 0.000 0.254 168 Y C 1.208 177.315 175.900 0.345 0.000 1.171 168 Y CA -0.815 57.484 58.100 0.331 0.000 1.238 168 Y CB -0.511 38.062 38.460 0.190 0.000 1.148 168 Y HN -0.314 nan 8.280 nan 0.000 0.525 169 R N 1.820 122.486 120.500 0.277 0.000 2.389 169 R HA 0.528 4.867 4.340 -0.002 0.000 0.295 169 R C 0.182 176.406 176.300 -0.126 0.000 1.075 169 R CA -0.182 55.971 56.100 0.088 0.000 1.005 169 R CB 0.428 30.726 30.300 -0.003 0.000 0.987 169 R HN 0.225 nan 8.270 nan 0.000 0.452 170 A N 6.318 128.931 122.820 -0.345 0.000 2.445 170 A HA 0.214 4.533 4.320 -0.002 0.000 0.242 170 A C -1.594 175.582 177.584 -0.680 0.000 1.075 170 A CA -1.288 50.176 52.037 -0.954 0.000 0.777 170 A CB 0.189 18.905 19.000 -0.473 0.000 1.013 170 A HN 0.741 nan 8.150 nan 0.000 0.493 171 P HA -0.183 nan 4.420 nan 0.000 0.218 171 P C 1.028 178.398 177.300 0.117 0.000 1.149 171 P CA 1.465 64.430 63.100 -0.224 0.000 0.817 171 P CB 0.068 31.777 31.700 0.015 0.000 0.785 172 E N 0.566 120.863 120.200 0.162 0.000 2.204 172 E HA -0.123 4.226 4.350 -0.002 0.000 0.194 172 E C 2.095 178.772 176.600 0.127 0.000 0.989 172 E CA 0.896 57.498 56.400 0.338 0.000 0.824 172 E CB -1.123 28.811 29.700 0.389 0.000 0.756 172 E HN 0.301 nan 8.360 nan 0.000 0.477 173 I N 1.118 121.655 120.570 -0.056 0.000 2.193 173 I HA -0.232 3.936 4.170 -0.002 0.000 0.240 173 I C 2.698 178.786 176.117 -0.048 0.000 1.084 173 I CA 0.809 62.029 61.300 -0.133 0.000 1.365 173 I CB -0.335 37.450 38.000 -0.358 0.000 1.064 173 I HN 0.009 nan 8.210 nan 0.000 0.410 174 L N 0.404 121.588 121.223 -0.064 0.000 2.081 174 L HA -0.223 4.116 4.340 -0.002 0.000 0.212 174 L C 2.168 179.054 176.870 0.026 0.000 1.080 174 L CA 1.358 56.172 54.840 -0.043 0.000 0.754 174 L CB -0.533 41.468 42.059 -0.098 0.000 0.893 174 L HN 0.295 nan 8.230 nan 0.000 0.433 175 L N -0.342 120.934 121.223 0.089 0.000 2.612 175 L HA 0.153 4.492 4.340 -0.002 0.000 0.230 175 L C 1.353 178.286 176.870 0.104 0.000 1.140 175 L CA 0.466 55.390 54.840 0.140 0.000 0.896 175 L CB -0.323 41.837 42.059 0.168 0.000 1.065 175 L HN 0.492 nan 8.230 nan 0.000 0.447 176 G N -0.574 108.274 108.800 0.080 0.000 2.141 176 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.242 176 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.242 176 G C 0.333 175.277 174.900 0.074 0.000 0.982 176 G CA -0.006 45.132 45.100 0.064 0.000 0.662 176 G HN 0.361 nan 8.290 nan 0.000 0.527 177 C N 2.221 121.591 119.300 0.117 0.000 2.651 177 C HA 0.531 4.990 4.460 -0.002 0.000 0.410 177 C C 2.017 177.091 174.990 0.140 0.000 1.372 177 C CA 0.415 59.520 59.018 0.144 0.000 1.707 177 C CB 0.143 28.020 27.740 0.227 0.000 2.501 177 C HN 0.549 nan 8.230 nan 0.000 0.598 178 K N 4.223 124.574 120.400 -0.082 0.000 2.356 178 K HA -0.007 4.312 4.320 -0.002 0.000 0.195 178 K C -0.128 176.057 176.600 -0.692 0.000 1.037 178 K CA 1.101 57.166 56.287 -0.371 0.000 1.014 178 K CB -0.135 31.992 32.500 -0.621 0.000 0.815 178 K HN 0.801 nan 8.250 nan 0.000 0.507 179 Y N 2.246 122.514 120.300 -0.052 0.000 2.764 179 Y HA 0.204 4.753 4.550 -0.002 0.000 0.350 179 Y C -0.065 175.777 175.900 -0.096 0.000 0.982 179 Y CA -2.186 55.831 58.100 -0.138 0.000 1.431 179 Y CB -0.726 37.705 38.460 -0.049 0.000 1.326 179 Y HN 0.014 nan 8.280 nan 0.000 0.550 180 Y N -1.209 119.158 120.300 0.112 0.000 2.296 180 Y HA 0.528 5.077 4.550 -0.002 0.000 0.343 180 Y C 0.797 176.749 175.900 0.085 0.000 1.292 180 Y CA -0.977 57.183 58.100 0.099 0.000 1.490 180 Y CB 0.311 38.811 38.460 0.068 0.000 1.359 180 Y HN 0.129 nan 8.280 nan 0.000 0.599 181 S N -1.329 114.539 115.700 0.280 0.000 2.798 181 S HA 0.281 4.749 4.470 -0.002 0.000 0.312 181 S C 0.986 175.646 174.600 0.100 0.000 1.122 181 S CA -0.239 58.041 58.200 0.134 0.000 0.949 181 S CB 0.793 64.047 63.200 0.090 0.000 1.235 181 S HN 0.959 nan 8.310 nan 0.000 0.552 182 T N -1.608 112.904 114.554 -0.070 0.000 2.897 182 T HA -0.095 4.254 4.350 -0.002 0.000 0.271 182 T C 1.955 176.581 174.700 -0.123 0.000 1.084 182 T CA 1.357 63.249 62.100 -0.347 0.000 1.123 182 T CB -1.178 67.175 68.868 -0.858 0.000 0.865 182 T HN 1.004 nan 8.240 nan 0.000 0.496 183 A N 1.916 124.744 122.820 0.012 0.000 2.032 183 A HA 0.002 4.321 4.320 -0.002 0.000 0.221 183 A C 2.732 180.414 177.584 0.164 0.000 1.165 183 A CA 1.915 54.015 52.037 0.104 0.000 0.645 183 A CB -1.227 17.831 19.000 0.098 0.000 0.807 183 A HN 0.930 nan 8.150 nan 0.000 0.453 184 V N -1.700 118.300 119.914 0.144 0.000 2.392 184 V HA -0.243 3.876 4.120 -0.002 0.000 0.249 184 V C 1.687 177.910 176.094 0.214 0.000 1.059 184 V CA 2.548 64.928 62.300 0.134 0.000 1.051 184 V CB -0.839 30.991 31.823 0.012 0.000 0.658 184 V HN 0.441 nan 8.190 nan 0.000 0.455 185 D N 0.480 121.021 120.400 0.235 0.000 2.178 185 D HA -0.037 4.601 4.640 -0.002 0.000 0.202 185 D C 2.214 178.666 176.300 0.254 0.000 0.974 185 D CA 1.343 55.496 54.000 0.255 0.000 0.841 185 D CB -0.104 40.925 40.800 0.382 0.000 0.953 185 D HN 0.432 nan 8.370 nan 0.000 0.478 186 I N 0.498 121.236 120.570 0.279 0.000 2.252 186 I HA -0.208 3.961 4.170 -0.002 0.000 0.245 186 I C 2.355 178.607 176.117 0.225 0.000 1.102 186 I CA 0.696 62.131 61.300 0.226 0.000 1.385 186 I CB -1.015 37.109 38.000 0.207 0.000 1.064 186 I HN 0.266 nan 8.210 nan 0.000 0.414 187 W N 2.178 123.537 121.300 0.099 0.000 2.333 187 W HA -0.244 4.414 4.660 -0.002 0.000 0.316 187 W C 2.579 179.183 176.519 0.142 0.000 1.215 187 W CA 2.008 59.414 57.345 0.101 0.000 1.278 187 W CB -0.438 29.068 29.460 0.077 0.000 1.154 187 W HN 0.100 nan 8.180 nan 0.000 0.486 188 S N 1.327 117.284 115.700 0.428 0.000 2.359 188 S HA -0.257 4.212 4.470 -0.002 0.000 0.224 188 S C 1.724 176.427 174.600 0.173 0.000 1.035 188 S CA 1.726 60.131 58.200 0.341 0.000 1.018 188 S CB -0.985 62.356 63.200 0.237 0.000 0.876 188 S HN 0.268 nan 8.310 nan 0.000 0.448 189 L N 2.074 123.365 121.223 0.113 0.000 2.141 189 L HA 0.074 4.413 4.340 -0.002 0.000 0.209 189 L C 2.226 179.156 176.870 0.101 0.000 1.094 189 L CA 1.734 56.619 54.840 0.076 0.000 0.763 189 L CB -1.287 40.810 42.059 0.065 0.000 0.908 189 L HN 0.302 nan 8.230 nan 0.000 0.437 190 G N -1.219 107.612 108.800 0.051 0.000 2.440 190 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.218 190 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.218 190 G C 1.596 176.470 174.900 -0.043 0.000 1.154 190 G CA 1.030 46.140 45.100 0.018 0.000 0.767 190 G HN 0.525 nan 8.290 nan 0.000 0.552 191 C N 0.311 119.555 119.300 -0.093 0.000 2.425 191 C HA 0.047 4.506 4.460 -0.002 0.000 0.277 191 C C 2.843 177.902 174.990 0.115 0.000 1.280 191 C CA 0.472 59.462 59.018 -0.046 0.000 1.744 191 C CB -0.961 26.866 27.740 0.145 0.000 1.989 191 C HN 0.475 nan 8.230 nan 0.000 0.491 192 I N -0.038 120.647 120.570 0.192 0.000 2.252 192 I HA -0.163 4.006 4.170 -0.002 0.000 0.245 192 I C 2.452 178.686 176.117 0.194 0.000 1.102 192 I CA 1.285 62.684 61.300 0.166 0.000 1.385 192 I CB -0.589 37.432 38.000 0.035 0.000 1.064 192 I HN 0.227 nan 8.210 nan 0.000 0.414 193 F N 2.461 122.418 119.950 0.011 0.000 2.065 193 F HA -0.310 4.215 4.527 -0.002 0.000 0.298 193 F C 2.506 178.285 175.800 -0.035 0.000 1.112 193 F CA 1.430 59.436 58.000 0.010 0.000 1.212 193 F CB -1.014 37.975 39.000 -0.019 0.000 0.975 193 F HN 0.054 nan 8.300 nan 0.000 0.476 194 A N -0.058 122.659 122.820 -0.172 0.000 1.892 194 A HA -0.308 4.011 4.320 -0.002 0.000 0.218 194 A C 2.309 179.778 177.584 -0.191 0.000 1.188 194 A CA 2.079 53.914 52.037 -0.337 0.000 0.631 194 A CB -1.229 17.529 19.000 -0.402 0.000 0.822 194 A HN 0.609 nan 8.150 nan 0.000 0.447 195 E N -0.860 119.295 120.200 -0.076 0.000 2.077 195 E HA -0.180 4.169 4.350 -0.002 0.000 0.193 195 E C 2.103 178.713 176.600 0.017 0.000 0.989 195 E CA 1.280 57.667 56.400 -0.021 0.000 0.800 195 E CB -0.194 29.560 29.700 0.090 0.000 0.746 195 E HN 0.664 nan 8.360 nan 0.000 0.452 196 M N -0.009 119.638 119.600 0.078 0.000 2.108 196 M HA -0.177 4.302 4.480 -0.002 0.000 0.261 196 M C 2.293 178.627 176.300 0.057 0.000 1.066 196 M CA 1.118 56.483 55.300 0.107 0.000 1.107 196 M CB -0.068 32.662 32.600 0.217 0.000 1.356 196 M HN 0.113 nan 8.290 nan 0.000 0.406 197 V N 0.036 119.960 119.914 0.017 0.000 2.307 197 V HA -0.214 3.904 4.120 -0.002 0.000 0.245 197 V C 2.519 178.572 176.094 -0.068 0.000 1.045 197 V CA 2.333 64.612 62.300 -0.036 0.000 1.024 197 V CB -1.132 30.603 31.823 -0.147 0.000 0.651 197 V HN 0.626 nan 8.190 nan 0.000 0.449 198 T N -2.727 111.764 114.554 -0.104 0.000 3.057 198 T HA 0.021 4.370 4.350 -0.002 0.000 0.254 198 T C 1.084 175.735 174.700 -0.082 0.000 1.094 198 T CA 0.318 62.352 62.100 -0.111 0.000 1.088 198 T CB -0.132 68.639 68.868 -0.161 0.000 0.934 198 T HN 0.524 nan 8.240 nan 0.000 0.497 199 R N -0.141 120.323 120.500 -0.059 0.000 3.770 199 R HA -0.133 4.206 4.340 -0.002 0.000 0.305 199 R C 0.012 176.282 176.300 -0.049 0.000 1.184 199 R CA 0.623 56.699 56.100 -0.041 0.000 0.823 199 R CB -2.136 28.140 30.300 -0.040 0.000 1.285 199 R HN 0.472 nan 8.270 nan 0.000 0.499 200 R N 0.104 120.556 120.500 -0.080 0.000 2.673 200 R HA 0.626 4.964 4.340 -0.002 0.000 0.281 200 R C -0.635 175.581 176.300 -0.139 0.000 0.991 200 R CA -0.092 55.944 56.100 -0.107 0.000 0.896 200 R CB 1.713 31.925 30.300 -0.146 0.000 1.201 200 R HN 0.198 nan 8.270 nan 0.000 0.457 201 A N 3.021 125.744 122.820 -0.162 0.000 2.540 201 A HA -0.005 4.314 4.320 -0.002 0.000 0.239 201 A C 0.891 178.242 177.584 -0.389 0.000 1.061 201 A CA -0.125 51.770 52.037 -0.238 0.000 0.758 201 A CB 0.258 18.980 19.000 -0.464 0.000 0.991 201 A HN 0.741 nan 8.150 nan 0.000 0.502 202 L N 1.924 122.879 121.223 -0.446 0.000 2.005 202 L HA 0.143 4.481 4.340 -0.002 0.000 0.207 202 L C 0.219 176.609 176.870 -0.800 0.000 1.072 202 L CA 1.929 56.327 54.840 -0.736 0.000 0.744 202 L CB -0.336 41.136 42.059 -0.978 0.000 0.895 202 L HN 0.608 nan 8.230 nan 0.000 0.433 203 F N 0.948 120.684 119.950 -0.356 0.000 2.622 203 F HA 0.399 4.925 4.527 -0.002 0.000 0.338 203 F C -2.133 173.308 175.800 -0.599 0.000 1.334 203 F CA -2.855 54.933 58.000 -0.353 0.000 1.179 203 F CB 0.165 39.065 39.000 -0.167 0.000 1.471 203 F HN 0.026 nan 8.300 nan 0.000 0.576 204 P HA 0.145 nan 4.420 nan 0.000 0.225 204 P C 0.652 177.535 177.300 -0.694 0.000 1.813 204 P CA 0.241 62.352 63.100 -1.648 0.000 1.013 204 P CB 0.314 31.099 31.700 -1.526 0.000 1.961 205 G N 2.195 110.838 108.800 -0.262 0.000 2.491 205 G HA2 0.168 4.127 3.960 -0.002 0.000 0.242 205 G HA3 0.168 4.127 3.960 -0.002 0.000 0.242 205 G C 0.433 175.440 174.900 0.179 0.000 1.266 205 G CA -0.372 44.723 45.100 -0.009 0.000 0.844 205 G HN 0.341 nan 8.290 nan 0.000 0.571 206 D N -1.485 118.964 120.400 0.082 0.000 2.479 206 D HA 0.162 4.801 4.640 -0.002 0.000 0.218 206 D C 0.576 176.892 176.300 0.027 0.000 1.177 206 D CA 0.175 54.234 54.000 0.099 0.000 0.830 206 D CB 0.136 40.986 40.800 0.083 0.000 1.014 206 D HN 0.486 nan 8.370 nan 0.000 0.503 207 S N -1.654 114.039 115.700 -0.012 0.000 2.611 207 S HA 0.276 4.745 4.470 -0.002 0.000 0.268 207 S C 0.444 174.990 174.600 -0.090 0.000 1.156 207 S CA -0.815 57.355 58.200 -0.049 0.000 0.817 207 S CB 1.478 64.638 63.200 -0.067 0.000 1.122 207 S HN -0.135 nan 8.310 nan 0.000 0.466 208 E N -0.232 119.905 120.200 -0.104 0.000 2.110 208 E HA -0.099 4.249 4.350 -0.002 0.000 0.193 208 E C 1.448 177.900 176.600 -0.247 0.000 0.988 208 E CA 1.268 57.585 56.400 -0.139 0.000 0.804 208 E CB -0.222 29.414 29.700 -0.107 0.000 0.745 208 E HN 0.539 nan 8.360 nan 0.000 0.458 209 I N 1.318 121.706 120.570 -0.303 0.000 2.500 209 I HA -0.172 3.996 4.170 -0.002 0.000 0.252 209 I C 1.800 177.536 176.117 -0.635 0.000 1.142 209 I CA 1.235 62.193 61.300 -0.569 0.000 1.451 209 I CB -0.008 37.659 38.000 -0.556 0.000 1.093 209 I HN -0.050 nan 8.210 nan 0.000 0.430 210 D N -0.593 119.601 120.400 -0.344 0.000 2.144 210 D HA -0.255 4.384 4.640 -0.002 0.000 0.200 210 D C 2.139 178.305 176.300 -0.223 0.000 0.978 210 D CA 1.113 54.979 54.000 -0.225 0.000 0.833 210 D CB 0.010 40.739 40.800 -0.118 0.000 0.961 210 D HN 0.283 nan 8.370 nan 0.000 0.470 211 Q N -0.351 119.321 119.800 -0.214 0.000 2.050 211 Q HA -0.086 4.252 4.340 -0.002 0.000 0.202 211 Q C 1.979 177.782 176.000 -0.328 0.000 0.980 211 Q CA 1.075 56.763 55.803 -0.192 0.000 0.840 211 Q CB -0.615 28.055 28.738 -0.114 0.000 0.898 211 Q HN 0.328 nan 8.270 nan 0.000 0.424 212 L N -0.535 120.421 121.223 -0.444 0.000 2.012 212 L HA -0.120 4.219 4.340 -0.002 0.000 0.210 212 L C 1.937 178.289 176.870 -0.863 0.000 1.073 212 L CA 1.729 56.144 54.840 -0.709 0.000 0.748 212 L CB -0.760 40.822 42.059 -0.794 0.000 0.891 212 L HN 0.287 nan 8.230 nan 0.000 0.431 213 F N -0.357 119.138 119.950 -0.759 0.000 2.367 213 F HA -0.024 4.501 4.527 -0.003 0.000 0.298 213 F C 2.575 178.005 175.800 -0.616 0.000 1.094 213 F CA 0.621 58.232 58.000 -0.649 0.000 1.409 213 F CB -0.918 37.894 39.000 -0.314 0.000 1.064 213 F HN 0.118 nan 8.300 nan 0.000 0.528 214 R N 0.263 120.600 120.500 -0.273 0.000 2.081 214 R HA -0.149 4.189 4.340 -0.002 0.000 0.235 214 R C 2.248 178.373 176.300 -0.292 0.000 1.131 214 R CA 1.555 57.511 56.100 -0.239 0.000 0.960 214 R CB -0.554 29.674 30.300 -0.119 0.000 0.856 214 R HN 0.240 nan 8.270 nan 0.000 0.436 215 I N 0.211 120.461 120.570 -0.533 0.000 2.127 215 I HA -0.308 3.861 4.170 -0.002 0.000 0.241 215 I C 1.939 178.065 176.117 0.015 0.000 1.075 215 I CA 1.301 62.203 61.300 -0.664 0.000 1.334 215 I CB -0.386 37.316 38.000 -0.498 0.000 1.040 215 I HN 0.035 nan 8.210 nan 0.000 0.405 216 F N 1.386 121.297 119.950 -0.065 0.000 2.095 216 F HA -0.195 4.331 4.527 -0.002 0.000 0.298 216 F C 2.707 178.461 175.800 -0.076 0.000 1.104 216 F CA 1.279 59.322 58.000 0.071 0.000 1.232 216 F CB -1.417 37.678 39.000 0.157 0.000 0.987 216 F HN 0.036 nan 8.300 nan 0.000 0.475 217 R N -0.663 119.657 120.500 -0.298 0.000 2.127 217 R HA -0.139 4.199 4.340 -0.002 0.000 0.238 217 R C 2.036 178.268 176.300 -0.114 0.000 1.134 217 R CA 1.920 57.715 56.100 -0.509 0.000 0.975 217 R CB -0.865 29.009 30.300 -0.710 0.000 0.865 217 R HN 0.270 nan 8.270 nan 0.000 0.447 218 T N 0.683 115.242 114.554 0.010 0.000 2.901 218 T HA 0.112 4.461 4.350 -0.002 0.000 0.252 218 T C 1.636 176.412 174.700 0.126 0.000 1.035 218 T CA 0.662 62.808 62.100 0.077 0.000 1.142 218 T CB 0.164 69.169 68.868 0.228 0.000 0.869 218 T HN 0.095 nan 8.240 nan 0.000 0.442 219 L N 0.557 121.909 121.223 0.216 0.000 2.607 219 L HA 0.389 4.728 4.340 -0.002 0.000 0.228 219 L C 1.068 178.175 176.870 0.395 0.000 1.123 219 L CA -0.292 54.713 54.840 0.276 0.000 0.890 219 L CB -0.366 41.804 42.059 0.185 0.000 1.103 219 L HN 0.418 nan 8.230 nan 0.000 0.468 220 G N 0.329 109.341 108.800 0.353 0.000 2.777 220 G HA2 -0.193 3.765 3.960 -0.002 0.000 0.686 220 G HA3 -0.193 3.765 3.960 -0.002 0.000 0.686 220 G C -0.227 174.826 174.900 0.255 0.000 1.177 220 G CA -0.835 44.452 45.100 0.311 0.000 0.775 220 G HN -0.052 nan 8.290 nan 0.000 0.613 221 T N 4.931 119.545 114.554 0.099 0.000 2.902 221 T HA 0.432 4.781 4.350 -0.002 0.000 0.301 221 T C -1.254 173.205 174.700 -0.402 0.000 1.012 221 T CA 0.465 62.343 62.100 -0.370 0.000 1.151 221 T CB 0.961 69.692 68.868 -0.228 0.000 0.946 221 T HN 0.634 nan 8.240 nan 0.000 0.542 222 P HA 0.401 nan 4.420 nan 0.000 0.281 222 P C -0.989 176.171 177.300 -0.233 0.000 1.249 222 P CA -0.522 62.255 63.100 -0.539 0.000 0.810 222 P CB 0.993 32.177 31.700 -0.860 0.000 1.008 223 D N -0.757 119.576 120.400 -0.112 0.000 2.732 223 D HA 0.160 4.799 4.640 -0.002 0.000 0.292 223 D C 0.767 177.029 176.300 -0.063 0.000 1.135 223 D CA -0.565 53.382 54.000 -0.088 0.000 1.071 223 D CB 0.128 40.901 40.800 -0.045 0.000 1.457 223 D HN 0.101 nan 8.370 nan 0.000 0.547 224 E N -0.445 119.704 120.200 -0.084 0.000 2.265 224 E HA -0.046 4.303 4.350 -0.002 0.000 0.196 224 E C 1.987 178.592 176.600 0.007 0.000 0.996 224 E CA 0.553 56.917 56.400 -0.060 0.000 0.832 224 E CB -0.109 29.542 29.700 -0.082 0.000 0.756 224 E HN 0.348 nan 8.360 nan 0.000 0.491 225 V N 1.256 121.180 119.914 0.017 0.000 2.244 225 V HA -0.212 3.907 4.120 -0.002 0.000 0.244 225 V C 2.619 178.756 176.094 0.072 0.000 1.042 225 V CA 1.933 64.256 62.300 0.038 0.000 1.006 225 V CB -0.716 31.127 31.823 0.032 0.000 0.641 225 V HN 0.252 nan 8.190 nan 0.000 0.446 226 V N -4.607 115.369 119.914 0.103 0.000 3.129 226 V HA 0.050 4.169 4.120 -0.002 0.000 0.259 226 V C 0.723 176.962 176.094 0.242 0.000 1.116 226 V CA 0.528 62.921 62.300 0.155 0.000 1.127 226 V CB 0.004 31.949 31.823 0.203 0.000 0.742 226 V HN 0.610 nan 8.190 nan 0.000 0.474 227 W N 2.293 123.590 121.300 -0.004 0.000 2.258 227 W HA 0.589 5.247 4.660 -0.002 0.000 0.287 227 W C -3.397 173.101 176.519 -0.035 0.000 1.024 227 W CA -3.265 54.082 57.345 0.002 0.000 1.377 227 W CB 0.892 30.349 29.460 -0.005 0.000 1.351 227 W HN 0.098 nan 8.180 nan 0.000 0.334 228 P HA 0.261 nan 4.420 nan 0.000 0.263 228 P C 0.876 178.205 177.300 0.049 0.000 1.195 228 P CA 2.229 65.388 63.100 0.098 0.000 0.762 228 P CB 0.850 32.606 31.700 0.094 0.000 0.799 229 G N 1.883 110.618 108.800 -0.109 0.000 2.213 229 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.236 229 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.236 229 G C 1.026 175.684 174.900 -0.403 0.000 0.991 229 G CA 0.135 45.130 45.100 -0.174 0.000 0.629 229 G HN 0.491 nan 8.290 nan 0.000 0.517 230 V N 1.948 121.463 119.914 -0.665 0.000 2.324 230 V HA -0.169 3.950 4.120 -0.002 0.000 0.250 230 V C 3.096 178.671 176.094 -0.865 0.000 1.060 230 V CA 4.115 65.795 62.300 -1.033 0.000 1.042 230 V CB -0.584 30.552 31.823 -1.144 0.000 0.650 230 V HN 1.175 nan 8.190 nan 0.000 0.450 231 T N -3.492 110.535 114.554 -0.879 0.000 3.051 231 T HA -0.052 4.297 4.350 -0.002 0.000 0.269 231 T C 1.552 175.901 174.700 -0.585 0.000 1.127 231 T CA 1.395 62.767 62.100 -1.212 0.000 1.107 231 T CB -0.220 68.163 68.868 -0.808 0.000 0.898 231 T HN 0.440 nan 8.240 nan 0.000 0.517 232 S N 0.758 116.234 115.700 -0.374 0.000 2.577 232 S HA 0.415 4.883 4.470 -0.002 0.000 0.219 232 S C 0.594 175.124 174.600 -0.118 0.000 0.962 232 S CA -0.401 57.689 58.200 -0.183 0.000 0.921 232 S CB -0.302 62.817 63.200 -0.135 0.000 0.789 232 S HN 0.539 nan 8.310 nan 0.000 0.497 233 M N 1.768 121.280 119.600 -0.146 0.000 2.240 233 M HA 0.180 4.659 4.480 -0.002 0.000 0.333 233 M C -1.688 174.632 176.300 0.034 0.000 1.110 233 M CA -1.794 53.476 55.300 -0.050 0.000 1.173 233 M CB -0.077 32.470 32.600 -0.088 0.000 1.458 233 M HN -0.170 nan 8.290 nan 0.000 0.458 234 P HA -0.135 nan 4.420 nan 0.000 0.216 234 P C 0.121 177.452 177.300 0.051 0.000 1.150 234 P CA 1.387 64.512 63.100 0.041 0.000 0.837 234 P CB 0.196 31.918 31.700 0.038 0.000 0.786 235 D N -3.345 117.106 120.400 0.085 0.000 2.402 235 D HA 0.041 4.680 4.640 -0.002 0.000 0.216 235 D C 0.147 176.534 176.300 0.145 0.000 1.128 235 D CA -0.330 53.728 54.000 0.096 0.000 0.833 235 D CB -0.437 40.427 40.800 0.107 0.000 0.971 235 D HN 0.198 nan 8.370 nan 0.000 0.503 236 Y N 2.352 122.658 120.300 0.009 0.000 2.411 236 Y HA 0.152 4.701 4.550 -0.002 0.000 0.333 236 Y C -0.037 175.616 175.900 -0.412 0.000 1.186 236 Y CA 0.042 58.096 58.100 -0.077 0.000 1.381 236 Y CB 0.519 38.924 38.460 -0.092 0.000 1.273 236 Y HN -0.366 nan 8.280 nan 0.000 0.546 237 K N 7.406 126.651 120.400 -1.925 0.000 2.397 237 K HA 0.270 4.589 4.320 -0.002 0.000 0.253 237 K C -2.430 173.339 176.600 -1.384 0.000 0.932 237 K CA -1.983 53.508 56.287 -1.327 0.000 0.795 237 K CB 1.671 33.527 32.500 -1.073 0.000 1.159 237 K HN 0.363 nan 8.250 nan 0.000 0.424 238 P HA -0.118 nan 4.420 nan 0.000 0.225 238 P C 0.866 178.022 177.300 -0.239 0.000 1.148 238 P CA 1.001 63.965 63.100 -0.227 0.000 0.779 238 P CB 0.257 31.925 31.700 -0.054 0.000 0.780 239 S N -2.494 113.031 115.700 -0.293 0.000 2.603 239 S HA 0.035 4.504 4.470 -0.002 0.000 0.220 239 S C 0.595 175.165 174.600 -0.049 0.000 0.967 239 S CA -0.282 57.828 58.200 -0.149 0.000 0.920 239 S CB -1.066 62.074 63.200 -0.099 0.000 0.773 239 S HN -0.152 nan 8.310 nan 0.000 0.529 240 F N 3.586 123.454 119.950 -0.137 0.000 2.602 240 F HA 0.334 4.860 4.527 -0.002 0.000 0.367 240 F C -2.035 173.603 175.800 -0.270 0.000 1.126 240 F CA -2.522 55.429 58.000 -0.081 0.000 1.321 240 F CB -0.633 38.372 39.000 0.009 0.000 1.094 240 F HN 0.050 nan 8.300 nan 0.000 0.594 241 P HA 0.097 nan 4.420 nan 0.000 0.272 241 P C -1.014 175.871 177.300 -0.692 0.000 1.223 241 P CA -0.268 62.388 63.100 -0.739 0.000 0.784 241 P CB 0.519 31.338 31.700 -1.468 0.000 0.923 242 K N 2.189 122.248 120.400 -0.569 0.000 2.300 242 K HA 0.253 4.572 4.320 -0.002 0.000 0.264 242 K C -0.770 175.664 176.600 -0.278 0.000 1.083 242 K CA -0.118 55.987 56.287 -0.303 0.000 0.958 242 K CB 0.290 32.688 32.500 -0.170 0.000 1.318 242 K HN 0.433 nan 8.250 nan 0.000 0.448 243 W N 1.751 123.026 121.300 -0.042 0.000 2.449 243 W HA 0.510 5.169 4.660 -0.002 0.000 0.331 243 W C 0.381 176.911 176.519 0.018 0.000 1.119 243 W CA -1.294 56.048 57.345 -0.005 0.000 1.240 243 W CB 1.303 30.775 29.460 0.021 0.000 1.251 243 W HN 0.424 nan 8.180 nan 0.000 0.576 244 A N 3.161 126.141 122.820 0.266 0.000 2.340 244 A HA 0.416 4.735 4.320 -0.002 0.000 0.268 244 A C 0.275 177.975 177.584 0.192 0.000 1.100 244 A CA -0.555 51.592 52.037 0.182 0.000 0.803 244 A CB 0.402 19.479 19.000 0.127 0.000 1.043 244 A HN 0.694 nan 8.150 nan 0.000 0.488 245 R N 1.247 121.853 120.500 0.176 0.000 2.590 245 R HA 0.159 4.498 4.340 -0.002 0.000 0.274 245 R C -0.220 176.160 176.300 0.133 0.000 1.061 245 R CA 0.112 56.320 56.100 0.179 0.000 1.081 245 R CB 0.315 30.737 30.300 0.204 0.000 0.984 245 R HN 0.851 nan 8.270 nan 0.000 0.448 246 Q N 1.643 121.506 119.800 0.106 0.000 2.221 246 Q HA 0.135 4.474 4.340 -0.002 0.000 0.242 246 Q C -0.909 175.150 176.000 0.098 0.000 0.940 246 Q CA -0.749 55.092 55.803 0.063 0.000 0.896 246 Q CB 1.201 29.936 28.738 -0.004 0.000 1.226 246 Q HN 0.562 nan 8.270 nan 0.000 0.463 247 D N 0.776 121.227 120.400 0.084 0.000 2.302 247 D HA 0.034 4.673 4.640 -0.002 0.000 0.248 247 D C 0.323 176.698 176.300 0.125 0.000 1.094 247 D CA -0.054 54.029 54.000 0.138 0.000 0.897 247 D CB 0.538 41.390 40.800 0.087 0.000 1.200 247 D HN 0.399 nan 8.370 nan 0.000 0.429 248 F N 1.073 120.991 119.950 -0.053 0.000 2.250 248 F HA -0.198 4.328 4.527 -0.002 0.000 0.301 248 F C 2.617 178.355 175.800 -0.103 0.000 1.077 248 F CA 1.013 58.956 58.000 -0.096 0.000 1.348 248 F CB -0.624 38.305 39.000 -0.117 0.000 1.040 248 F HN 0.320 nan 8.300 nan 0.000 0.509 249 S N -0.277 115.477 115.700 0.091 0.000 2.399 249 S HA -0.270 4.199 4.470 -0.002 0.000 0.231 249 S C 2.031 176.612 174.600 -0.032 0.000 1.022 249 S CA 1.392 59.602 58.200 0.018 0.000 0.983 249 S CB -0.611 62.601 63.200 0.020 0.000 0.803 249 S HN 0.512 nan 8.310 nan 0.000 0.480 250 K N 0.552 120.926 120.400 -0.042 0.000 2.305 250 K HA 0.144 4.463 4.320 -0.002 0.000 0.199 250 K C 1.640 178.159 176.600 -0.136 0.000 1.047 250 K CA 0.689 56.932 56.287 -0.074 0.000 0.976 250 K CB 0.016 32.482 32.500 -0.056 0.000 0.765 250 K HN 0.329 nan 8.250 nan 0.000 0.474 251 V N 0.656 120.450 119.914 -0.201 0.000 2.500 251 V HA -0.085 4.034 4.120 -0.002 0.000 0.243 251 V C 1.322 177.229 176.094 -0.311 0.000 1.039 251 V CA 1.300 63.407 62.300 -0.323 0.000 1.053 251 V CB 1.045 32.535 31.823 -0.556 0.000 0.695 251 V HN 0.349 nan 8.190 nan 0.000 0.463 252 V N -1.760 117.996 119.914 -0.263 0.000 2.778 252 V HA 0.448 4.566 4.120 -0.002 0.000 0.356 252 V C -2.471 173.524 176.094 -0.166 0.000 1.283 252 V CA -1.862 60.290 62.300 -0.247 0.000 1.247 252 V CB 0.046 31.672 31.823 -0.329 0.000 1.408 252 V HN 0.312 nan 8.190 nan 0.000 0.620 253 P HA 0.265 nan 4.420 nan 0.000 0.266 253 P C -2.436 174.814 177.300 -0.084 0.000 1.195 253 P CA -0.464 62.585 63.100 -0.085 0.000 0.768 253 P CB 0.702 32.359 31.700 -0.070 0.000 0.838 254 P HA 0.242 nan 4.420 nan 0.000 0.270 254 P C -0.144 177.142 177.300 -0.025 0.000 1.754 254 P CA -0.688 62.390 63.100 -0.036 0.000 1.202 254 P CB 0.129 31.815 31.700 -0.022 0.000 1.592 255 L N 2.307 123.500 121.223 -0.051 0.000 2.540 255 L HA 0.075 4.414 4.340 -0.002 0.000 0.276 255 L C 0.535 177.396 176.870 -0.015 0.000 1.212 255 L CA 0.316 55.131 54.840 -0.041 0.000 0.893 255 L CB -0.252 41.718 42.059 -0.148 0.000 1.138 255 L HN 0.089 nan 8.230 nan 0.000 0.491 256 D N 1.908 122.332 120.400 0.040 0.000 2.393 256 D HA 0.014 4.652 4.640 -0.002 0.000 0.246 256 D C 0.770 177.083 176.300 0.023 0.000 1.275 256 D CA -0.141 53.888 54.000 0.047 0.000 0.979 256 D CB 0.430 41.286 40.800 0.094 0.000 1.101 256 D HN 0.606 nan 8.370 nan 0.000 0.505 257 E N -0.622 119.597 120.200 0.031 0.000 2.106 257 E HA -0.169 4.180 4.350 -0.002 0.000 0.192 257 E C 1.161 177.776 176.600 0.025 0.000 0.984 257 E CA 1.307 57.715 56.400 0.013 0.000 0.806 257 E CB -0.220 29.492 29.700 0.020 0.000 0.750 257 E HN 0.451 nan 8.360 nan 0.000 0.458 258 D N -0.569 119.887 120.400 0.093 0.000 2.087 258 D HA -0.141 4.497 4.640 -0.002 0.000 0.192 258 D C 1.882 178.142 176.300 -0.066 0.000 0.993 258 D CA 1.597 55.705 54.000 0.181 0.000 0.828 258 D CB -0.807 40.197 40.800 0.339 0.000 0.968 258 D HN 0.374 nan 8.370 nan 0.000 0.448 259 G N 0.905 109.545 108.800 -0.267 0.000 2.476 259 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.218 259 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.218 259 G C 1.733 176.375 174.900 -0.430 0.000 1.164 259 G CA 0.702 45.311 45.100 -0.818 0.000 0.768 259 G HN 0.235 nan 8.290 nan 0.000 0.560 260 R N 0.102 120.456 120.500 -0.243 0.000 2.081 260 R HA -0.053 4.285 4.340 -0.002 0.000 0.235 260 R C 2.952 179.095 176.300 -0.262 0.000 1.131 260 R CA 1.347 57.342 56.100 -0.176 0.000 0.960 260 R CB -0.499 29.758 30.300 -0.072 0.000 0.856 260 R HN 0.435 nan 8.270 nan 0.000 0.436 261 S N 1.091 116.674 115.700 -0.196 0.000 2.353 261 S HA -0.155 4.314 4.470 -0.002 0.000 0.222 261 S C 1.943 176.419 174.600 -0.207 0.000 1.035 261 S CA 1.249 59.363 58.200 -0.144 0.000 1.025 261 S CB -0.212 63.030 63.200 0.070 0.000 0.902 261 S HN 0.245 nan 8.310 nan 0.000 0.440 262 L N 1.405 122.383 121.223 -0.408 0.000 2.012 262 L HA 0.033 4.371 4.340 -0.002 0.000 0.210 262 L C 2.244 178.958 176.870 -0.261 0.000 1.073 262 L CA 1.958 56.460 54.840 -0.562 0.000 0.748 262 L CB -1.020 40.505 42.059 -0.890 0.000 0.891 262 L HN 0.484 nan 8.230 nan 0.000 0.431 263 L N -1.030 120.085 121.223 -0.180 0.000 2.042 263 L HA -0.194 4.145 4.340 -0.002 0.000 0.210 263 L C 2.683 179.466 176.870 -0.145 0.000 1.076 263 L CA 2.118 56.914 54.840 -0.072 0.000 0.749 263 L CB -0.941 41.044 42.059 -0.125 0.000 0.893 263 L HN 0.467 nan 8.230 nan 0.000 0.432 264 S N -1.175 114.271 115.700 -0.423 0.000 2.370 264 S HA -0.246 4.223 4.470 -0.002 0.000 0.226 264 S C 1.934 176.179 174.600 -0.591 0.000 1.033 264 S CA 1.650 59.431 58.200 -0.698 0.000 1.011 264 S CB -0.225 62.424 63.200 -0.918 0.000 0.852 264 S HN 0.701 nan 8.310 nan 0.000 0.457 265 Q N -0.300 119.187 119.800 -0.521 0.000 2.230 265 Q HA 0.075 4.414 4.340 -0.002 0.000 0.202 265 Q C 2.138 177.926 176.000 -0.354 0.000 0.963 265 Q CA 1.126 56.551 55.803 -0.631 0.000 0.866 265 Q CB -0.159 28.447 28.738 -0.220 0.000 0.931 265 Q HN 0.606 nan 8.270 nan 0.000 0.452 266 M N -0.077 119.406 119.600 -0.195 0.000 2.419 266 M HA -0.040 4.438 4.480 -0.002 0.000 0.264 266 M C 1.227 177.474 176.300 -0.088 0.000 1.082 266 M CA 1.015 56.274 55.300 -0.068 0.000 1.119 266 M CB 0.285 32.874 32.600 -0.018 0.000 1.398 266 M HN 0.125 nan 8.290 nan 0.000 0.453 267 L N -1.253 119.857 121.223 -0.189 0.000 2.741 267 L HA 0.190 4.529 4.340 -0.002 0.000 0.237 267 L C 0.033 176.923 176.870 0.034 0.000 1.178 267 L CA -0.386 54.309 54.840 -0.240 0.000 0.973 267 L CB -0.679 41.167 42.059 -0.355 0.000 1.255 267 L HN 0.224 nan 8.230 nan 0.000 0.498 268 H N -1.248 117.860 119.070 0.063 0.000 3.064 268 H HA -0.109 4.446 4.556 -0.002 0.000 0.329 268 H C 0.557 175.913 175.328 0.047 0.000 1.020 268 H CA -0.035 56.042 56.048 0.048 0.000 1.402 268 H CB 0.875 30.654 29.762 0.027 0.000 1.379 268 H HN 0.031 nan 8.280 nan 0.000 0.594 269 Y N 0.804 121.187 120.300 0.138 0.000 2.114 269 Y HA -0.192 4.357 4.550 -0.002 0.000 0.284 269 Y C 1.443 176.764 175.900 -0.966 0.000 1.143 269 Y CA 1.416 59.360 58.100 -0.260 0.000 1.135 269 Y CB -0.085 38.363 38.460 -0.020 0.000 0.980 269 Y HN 0.651 nan 8.280 nan 0.000 0.499 270 D N 0.881 120.928 120.400 -0.588 0.000 2.401 270 D HA 0.005 4.644 4.640 -0.002 0.000 0.254 270 D C -1.887 174.190 176.300 -0.371 0.000 1.192 270 D CA -1.806 51.710 54.000 -0.806 0.000 0.885 270 D CB 1.209 41.839 40.800 -0.283 0.000 1.147 270 D HN 0.038 nan 8.370 nan 0.000 0.478 271 P HA -0.075 nan 4.420 nan 0.000 0.222 271 P C 0.461 177.767 177.300 0.011 0.000 1.147 271 P CA 0.929 63.988 63.100 -0.068 0.000 0.790 271 P CB 0.273 31.985 31.700 0.021 0.000 0.780 272 N N -0.266 118.439 118.700 0.009 0.000 2.331 272 N HA -0.066 4.672 4.740 -0.002 0.000 0.180 272 N C 1.533 177.062 175.510 0.031 0.000 1.019 272 N CA 0.845 53.916 53.050 0.036 0.000 0.881 272 N CB -0.283 38.234 38.487 0.050 0.000 0.972 272 N HN 0.211 nan 8.380 nan 0.000 0.435 273 K N 0.297 120.698 120.400 0.002 0.000 2.314 273 K HA 0.081 4.400 4.320 -0.002 0.000 0.198 273 K C 0.557 177.261 176.600 0.172 0.000 1.045 273 K CA -0.093 56.194 56.287 -0.000 0.000 0.988 273 K CB 0.295 32.676 32.500 -0.199 0.000 0.783 273 K HN 0.089 nan 8.250 nan 0.000 0.484 274 R N 2.076 122.685 120.500 0.182 0.000 2.585 274 R HA 0.052 4.391 4.340 -0.002 0.000 0.275 274 R C -0.002 176.406 176.300 0.180 0.000 1.018 274 R CA -0.013 56.228 56.100 0.236 0.000 1.072 274 R CB 0.240 30.644 30.300 0.174 0.000 0.953 274 R HN 0.100 nan 8.270 nan 0.000 0.419 275 I N 3.123 123.784 120.570 0.152 0.000 2.754 275 I HA -0.059 4.110 4.170 -0.002 0.000 0.285 275 I C 0.356 176.551 176.117 0.130 0.000 1.166 275 I CA 0.392 61.771 61.300 0.133 0.000 1.417 275 I CB 0.816 38.881 38.000 0.109 0.000 1.382 275 I HN 0.824 nan 8.210 nan 0.000 0.588 276 S N 5.690 121.466 115.700 0.126 0.000 2.645 276 S HA 0.415 4.883 4.470 -0.002 0.000 0.266 276 S C 1.004 175.687 174.600 0.139 0.000 1.258 276 S CA -0.174 58.106 58.200 0.133 0.000 0.990 276 S CB 1.631 64.898 63.200 0.112 0.000 0.967 276 S HN 0.807 nan 8.310 nan 0.000 0.556 277 A N 1.358 124.276 122.820 0.163 0.000 1.902 277 A HA -0.040 4.279 4.320 -0.002 0.000 0.217 277 A C 2.166 179.782 177.584 0.054 0.000 1.181 277 A CA 1.765 53.863 52.037 0.102 0.000 0.623 277 A CB -1.006 18.040 19.000 0.076 0.000 0.818 277 A HN 0.858 nan 8.150 nan 0.000 0.443 278 K N -0.184 120.254 120.400 0.064 0.000 2.026 278 K HA -0.020 4.298 4.320 -0.002 0.000 0.208 278 K C 2.108 178.754 176.600 0.075 0.000 1.048 278 K CA 1.424 57.738 56.287 0.046 0.000 0.929 278 K CB -0.402 32.129 32.500 0.051 0.000 0.713 278 K HN 0.402 nan 8.250 nan 0.000 0.439 279 A N 0.361 123.241 122.820 0.100 0.000 1.930 279 A HA -0.055 4.264 4.320 -0.002 0.000 0.217 279 A C 2.273 179.968 177.584 0.185 0.000 1.175 279 A CA 1.773 53.887 52.037 0.128 0.000 0.627 279 A CB -0.817 18.257 19.000 0.123 0.000 0.815 279 A HN 0.362 nan 8.150 nan 0.000 0.443 280 A N -0.028 122.902 122.820 0.183 0.000 1.933 280 A HA -0.070 4.249 4.320 -0.002 0.000 0.218 280 A C 2.079 179.888 177.584 0.375 0.000 1.175 280 A CA 1.477 53.673 52.037 0.265 0.000 0.628 280 A CB -0.636 18.482 19.000 0.197 0.000 0.814 280 A HN 0.481 nan 8.150 nan 0.000 0.444 281 L N -0.981 120.342 121.223 0.167 0.000 2.187 281 L HA -0.185 4.154 4.340 -0.002 0.000 0.213 281 L C 2.672 179.732 176.870 0.316 0.000 1.100 281 L CA 0.935 55.828 54.840 0.089 0.000 0.765 281 L CB -0.319 41.667 42.059 -0.122 0.000 0.904 281 L HN 0.441 nan 8.230 nan 0.000 0.437 282 A N -2.379 120.612 122.820 0.285 0.000 2.275 282 A HA -0.036 4.283 4.320 -0.002 0.000 0.212 282 A C 0.946 178.710 177.584 0.299 0.000 1.201 282 A CA -0.143 52.047 52.037 0.255 0.000 0.843 282 A CB -0.552 18.542 19.000 0.156 0.000 0.873 282 A HN 0.304 nan 8.150 nan 0.000 0.492 283 H N 0.675 119.941 119.070 0.327 0.000 2.790 283 H HA 0.098 4.652 4.556 -0.002 0.000 0.358 283 H C -1.746 173.707 175.328 0.209 0.000 1.103 283 H CA -1.143 55.049 56.048 0.240 0.000 1.426 283 H CB 1.162 31.060 29.762 0.227 0.000 1.424 283 H HN -0.005 nan 8.280 nan 0.000 0.599 284 P HA -0.176 nan 4.420 nan 0.000 0.219 284 P C 1.433 178.853 177.300 0.200 0.000 1.146 284 P CA 0.809 63.946 63.100 0.062 0.000 0.808 284 P CB -0.213 31.445 31.700 -0.071 0.000 0.779 285 F N -0.323 119.745 119.950 0.197 0.000 2.192 285 F HA -0.181 4.345 4.527 -0.002 0.000 0.301 285 F C 1.451 177.042 175.800 -0.348 0.000 1.079 285 F CA 1.401 59.287 58.000 -0.191 0.000 1.303 285 F CB -0.722 37.944 39.000 -0.557 0.000 1.024 285 F HN -0.169 nan 8.300 nan 0.000 0.494 286 F N -0.063 119.954 119.950 0.113 0.000 2.732 286 F HA 0.078 4.603 4.527 -0.002 0.000 0.303 286 F C 2.268 177.971 175.800 -0.162 0.000 1.110 286 F CA 0.090 58.024 58.000 -0.111 0.000 1.355 286 F CB -1.044 37.993 39.000 0.063 0.000 1.081 286 F HN 0.048 nan 8.300 nan 0.000 0.565 287 Q N 1.676 121.489 119.800 0.022 0.000 2.112 287 Q HA -0.222 4.117 4.340 -0.002 0.000 0.206 287 Q C 0.730 176.690 176.000 -0.067 0.000 0.987 287 Q CA 2.238 58.036 55.803 -0.007 0.000 0.858 287 Q CB -0.302 28.433 28.738 -0.005 0.000 0.905 287 Q HN 0.497 nan 8.270 nan 0.000 0.420 288 D N -0.269 120.061 120.400 -0.116 0.000 2.525 288 D HA 0.067 4.705 4.640 -0.002 0.000 0.229 288 D C 0.286 176.483 176.300 -0.172 0.000 1.202 288 D CA -0.408 53.516 54.000 -0.127 0.000 0.828 288 D CB -0.316 40.415 40.800 -0.114 0.000 1.008 288 D HN -0.001 nan 8.370 nan 0.000 0.493 289 V N 1.334 121.119 119.914 -0.216 0.000 2.763 289 V HA 0.378 4.497 4.120 -0.002 0.000 0.306 289 V C 0.391 176.343 176.094 -0.236 0.000 1.059 289 V CA 0.834 62.970 62.300 -0.273 0.000 1.138 289 V CB 0.870 32.408 31.823 -0.474 0.000 0.940 289 V HN 0.632 nan 8.190 nan 0.000 0.489 290 T N 3.176 117.620 114.554 -0.184 0.000 2.696 290 T HA 0.481 4.830 4.350 -0.002 0.000 0.291 290 T C -0.673 173.967 174.700 -0.100 0.000 1.095 290 T CA -0.878 61.145 62.100 -0.128 0.000 1.026 290 T CB 1.654 70.464 68.868 -0.097 0.000 1.390 290 T HN 0.622 nan 8.240 nan 0.000 0.513 291 K N 1.929 122.290 120.400 -0.065 0.000 2.624 291 K HA 0.445 4.763 4.320 -0.002 0.000 0.200 291 K C -2.648 173.924 176.600 -0.046 0.000 1.036 291 K CA -1.658 54.606 56.287 -0.040 0.000 1.029 291 K CB 0.455 32.949 32.500 -0.010 0.000 1.317 291 K HN 0.422 nan 8.250 nan 0.000 0.555 292 P HA 0.027 nan 4.420 nan 0.000 0.274 292 P C -0.835 176.425 177.300 -0.066 0.000 1.246 292 P CA -0.746 62.312 63.100 -0.069 0.000 0.795 292 P CB 0.830 32.475 31.700 -0.092 0.000 1.006 293 V N -0.025 119.861 119.914 -0.047 0.000 2.407 293 V HA 0.546 4.664 4.120 -0.002 0.000 0.278 293 V C -2.278 173.779 176.094 -0.063 0.000 1.037 293 V CA -1.900 60.375 62.300 -0.042 0.000 0.900 293 V CB 0.610 32.423 31.823 -0.016 0.000 0.983 293 V HN 0.470 nan 8.190 nan 0.000 0.459 294 P HA 0.332 nan 4.420 nan 0.000 0.276 294 P C -1.103 176.138 177.300 -0.097 0.000 1.252 294 P CA -0.097 62.895 63.100 -0.180 0.000 0.802 294 P CB 0.342 31.828 31.700 -0.358 0.000 1.035 295 H N 0.491 119.642 119.070 0.135 0.000 2.820 295 H HA 0.518 5.073 4.556 -0.002 0.000 0.278 295 H C -0.522 174.901 175.328 0.158 0.000 1.142 295 H CA -1.047 55.070 56.048 0.115 0.000 1.346 295 H CB -0.798 29.031 29.762 0.111 0.000 1.438 295 H HN 0.022 nan 8.280 nan 0.000 0.473 296 L N 1.756 123.064 121.223 0.141 0.000 2.296 296 L HA 0.511 4.849 4.340 -0.002 0.000 0.286 296 L C 0.263 177.199 176.870 0.111 0.000 1.023 296 L CA -0.992 53.923 54.840 0.124 0.000 0.812 296 L CB 1.202 43.257 42.059 -0.007 0.000 1.223 296 L HN 0.520 nan 8.230 nan 0.000 0.421 297 R N 3.588 124.170 120.500 0.138 0.000 2.221 297 R HA 0.724 5.062 4.340 -0.002 0.000 0.327 297 R C -0.698 175.648 176.300 0.077 0.000 1.033 297 R CA -0.373 55.782 56.100 0.092 0.000 0.887 297 R CB 0.895 31.251 30.300 0.093 0.000 1.057 297 R HN 0.618 nan 8.270 nan 0.000 0.455 298 L N 0.000 121.250 121.223 0.045 0.000 2.949 298 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 298 L CA 0.000 54.870 54.840 0.050 0.000 0.813 298 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502