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 3f7u_1_A DATA FIRST_RESID 5 DATA SEQUENCE WCYEVQLVPV KWXXXGGNcQ KDRQSPINIV TTKAKVDKKL GRFFFGYDKK DATA SEQUENCE QTWTVQNNGH SVMMLLENXX XKASISGGGL PAPYQAKQLH LHWSDLPYKG DATA SEQUENCE SEHSLDGEHF AMEMHIVHEK EKXXXXXXXX XXPEDEIAVL AFLVEATQVN DATA SEQUENCE EGFQPLVEAL SNIPKPEMST TMAESSLLDL LPEKRHYFRY LGSLTTPTcD DATA SEQUENCE EKVVWTVFRE PIQLHREQIL AFQKLYYDKX XEQTVSMKDN VRPLQQLGQR DATA SEQUENCE TVIKS 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 5 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.508 176.519 -0.019 0.000 1.175 5 W CA 0.000 57.289 57.345 -0.094 0.000 1.226 5 W CB 0.000 29.166 29.460 -0.490 0.000 1.126 6 C N -0.267 119.223 119.300 0.317 0.000 3.321 6 C HA 0.761 5.221 4.460 0.000 0.000 0.329 6 C C -0.953 174.218 174.990 0.302 0.000 1.394 6 C CA -0.929 58.111 59.018 0.038 0.000 1.291 6 C CB 1.194 28.920 27.740 -0.024 0.000 1.606 6 C HN 0.676 nan 8.230 nan 0.000 0.463 7 Y N 1.160 121.639 120.300 0.297 0.000 2.300 7 Y HA 0.340 4.890 4.550 0.000 0.000 0.328 7 Y C 1.838 177.778 175.900 0.067 0.000 1.270 7 Y CA 0.282 58.536 58.100 0.256 0.000 1.352 7 Y CB 0.598 39.204 38.460 0.244 0.000 1.286 7 Y HN 0.813 nan 8.280 nan 0.000 0.536 8 E N 0.543 120.867 120.200 0.206 0.000 2.114 8 E HA -0.256 4.094 4.350 0.000 0.000 0.199 8 E C 2.054 178.688 176.600 0.057 0.000 1.008 8 E CA 1.969 58.417 56.400 0.080 0.000 0.810 8 E CB -0.208 29.517 29.700 0.043 0.000 0.739 8 E HN 0.565 nan 8.360 nan 0.000 0.456 9 V N 0.692 120.649 119.914 0.071 0.000 2.392 9 V HA -0.332 3.788 4.120 0.000 0.000 0.249 9 V C 1.725 177.801 176.094 -0.031 0.000 1.059 9 V CA 1.884 64.203 62.300 0.031 0.000 1.051 9 V CB -0.144 31.718 31.823 0.066 0.000 0.658 9 V HN 0.285 nan 8.190 nan 0.000 0.455 10 Q N -0.413 119.313 119.800 -0.124 0.000 1.742 10 Q HA -0.016 4.324 4.340 0.000 0.000 0.336 10 Q C 0.653 176.607 176.000 -0.077 0.000 0.966 10 Q CA 0.585 56.269 55.803 -0.197 0.000 0.893 10 Q CB -0.487 28.044 28.738 -0.345 0.000 0.927 10 Q HN 0.398 nan 8.270 nan 0.000 0.417 11 L N 2.823 124.141 121.223 0.159 0.000 2.988 11 L HA -0.108 4.232 4.340 0.000 0.000 0.296 11 L C -0.128 176.957 176.870 0.357 0.000 0.991 11 L CA 0.570 55.559 54.840 0.248 0.000 1.048 11 L CB -1.079 41.161 42.059 0.302 0.000 1.543 11 L HN 0.164 nan 8.230 nan 0.000 0.431 12 V N 4.446 124.464 119.914 0.173 0.000 3.096 12 V HA 0.194 4.314 4.120 0.000 0.000 0.306 12 V C -1.296 174.651 176.094 -0.244 0.000 1.088 12 V CA -1.021 61.314 62.300 0.059 0.000 1.129 12 V CB -0.007 31.813 31.823 -0.005 0.000 1.014 12 V HN 0.627 nan 8.190 nan 0.000 0.486 13 P HA -0.139 nan 4.420 nan 0.000 0.216 13 P C 1.569 178.349 177.300 -0.867 0.000 1.153 13 P CA 2.079 64.206 63.100 -1.621 0.000 0.858 13 P CB -0.236 30.805 31.700 -1.100 0.000 0.789 14 V N -2.946 116.717 119.914 -0.418 0.000 3.241 14 V HA -0.062 4.058 4.120 0.000 0.000 0.269 14 V C 1.476 177.493 176.094 -0.129 0.000 1.151 14 V CA 1.461 63.625 62.300 -0.227 0.000 1.158 14 V CB -1.272 30.468 31.823 -0.140 0.000 0.764 14 V HN 0.120 nan 8.190 nan 0.000 0.508 15 K N -1.490 118.844 120.400 -0.111 0.000 2.374 15 K HA 0.172 4.492 4.320 0.000 0.000 0.202 15 K C 0.354 177.054 176.600 0.166 0.000 1.040 15 K CA -0.531 55.773 56.287 0.029 0.000 1.085 15 K CB 0.197 32.728 32.500 0.052 0.000 0.873 15 K HN 0.424 nan 8.250 nan 0.000 0.539 21 G N 0.213 109.016 108.800 0.004 0.000 2.583 21 G HA2 -0.288 3.672 3.960 0.000 0.000 0.292 21 G HA3 -0.288 3.672 3.960 0.000 0.000 0.292 21 G C 0.638 175.539 174.900 0.001 0.000 1.203 21 G CA 0.730 45.819 45.100 -0.018 0.000 0.987 21 G HN 1.304 nan 8.290 nan 0.000 0.554 22 N N 0.421 119.118 118.700 -0.005 0.000 2.313 22 N HA 0.072 4.812 4.740 0.000 0.000 0.207 22 N C 1.521 177.053 175.510 0.036 0.000 1.141 22 N CA 0.872 53.931 53.050 0.015 0.000 0.830 22 N CB -0.187 38.306 38.487 0.011 0.000 1.008 22 N HN 0.489 nan 8.380 nan 0.000 0.481 23 c N 0.447 119.082 118.600 0.057 0.000 2.472 23 c HA 0.069 4.639 4.570 0.000 0.000 0.278 23 c C 1.765 175.904 174.090 0.081 0.000 1.447 23 c CA 0.192 56.588 56.329 0.111 0.000 1.773 23 c CB -0.438 42.218 42.510 0.243 0.000 1.793 23 c HN 0.381 nan 8.230 nan 0.000 0.544 24 Q N 0.767 120.600 119.800 0.055 0.000 2.220 24 Q HA 0.209 4.549 4.340 0.000 0.000 0.205 24 Q C 0.607 176.622 176.000 0.025 0.000 0.865 24 Q CA 0.231 56.054 55.803 0.032 0.000 0.960 24 Q CB 0.183 28.937 28.738 0.027 0.000 1.097 24 Q HN 0.677 nan 8.270 nan 0.000 0.493 25 K N 0.488 120.906 120.400 0.031 0.000 2.525 25 K HA 0.081 4.401 4.320 0.000 0.000 0.262 25 K C 0.394 177.010 176.600 0.027 0.000 1.049 25 K CA -0.181 56.122 56.287 0.028 0.000 0.961 25 K CB 0.450 32.968 32.500 0.031 0.000 1.258 25 K HN -0.166 nan 8.250 nan 0.000 0.501 26 D N 0.101 120.518 120.400 0.029 0.000 2.433 26 D HA 0.071 4.711 4.640 0.000 0.000 0.211 26 D C -0.173 176.149 176.300 0.037 0.000 1.114 26 D CA 0.369 54.384 54.000 0.025 0.000 0.837 26 D CB 0.521 41.333 40.800 0.020 0.000 0.984 26 D HN 0.227 nan 8.370 nan 0.000 0.505 27 R N 0.926 121.459 120.500 0.054 0.000 2.886 27 R HA 0.222 4.562 4.340 0.000 0.000 0.306 27 R C -0.138 176.229 176.300 0.111 0.000 1.300 27 R CA -0.401 55.749 56.100 0.084 0.000 1.441 27 R CB 1.001 31.354 30.300 0.089 0.000 1.328 27 R HN -0.103 nan 8.270 nan 0.000 0.629 28 Q N 0.429 120.280 119.800 0.085 0.000 2.205 28 Q HA 0.458 4.798 4.340 0.000 0.000 0.249 28 Q C -0.152 175.893 176.000 0.076 0.000 0.948 28 Q CA -0.146 55.707 55.803 0.083 0.000 0.895 28 Q CB 2.248 31.013 28.738 0.045 0.000 1.249 28 Q HN 0.144 nan 8.270 nan 0.000 0.458 29 S N 1.659 117.395 115.700 0.060 0.000 2.638 29 S HA 0.677 5.147 4.470 0.000 0.000 0.302 29 S C -2.336 172.171 174.600 -0.155 0.000 1.096 29 S CA -1.151 56.994 58.200 -0.093 0.000 0.953 29 S CB 1.994 65.069 63.200 -0.207 0.000 1.107 29 S HN 0.452 nan 8.310 nan 0.000 0.503 30 P HA 0.572 nan 4.420 nan 0.000 0.293 30 P C -0.887 176.120 177.300 -0.489 0.000 1.304 30 P CA -0.543 62.101 63.100 -0.761 0.000 0.767 30 P CB 0.438 31.532 31.700 -1.010 0.000 1.247 31 I N -4.694 115.565 120.570 -0.519 0.000 3.195 31 I HA 0.550 4.720 4.170 0.000 0.000 0.313 31 I C -0.850 175.100 176.117 -0.278 0.000 1.237 31 I CA -1.373 59.726 61.300 -0.334 0.000 0.963 31 I CB 1.850 39.608 38.000 -0.403 0.000 1.278 31 I HN 0.068 nan 8.210 nan 0.000 0.460 32 N N 1.901 120.461 118.700 -0.234 0.000 2.488 32 N HA 0.489 5.229 4.740 0.000 0.000 0.274 32 N C -1.229 174.135 175.510 -0.242 0.000 1.111 32 N CA -0.286 52.637 53.050 -0.212 0.000 0.974 32 N CB 0.839 39.230 38.487 -0.160 0.000 1.089 32 N HN 0.608 nan 8.380 nan 0.000 0.465 33 I N 3.427 123.838 120.570 -0.266 0.000 2.307 33 I HA 0.183 4.354 4.170 0.000 0.000 0.289 33 I C -0.393 175.541 176.117 -0.305 0.000 1.021 33 I CA -1.001 60.087 61.300 -0.353 0.000 1.224 33 I CB 1.310 38.976 38.000 -0.558 0.000 1.376 33 I HN 0.227 nan 8.210 nan 0.000 0.470 34 V N 6.341 126.120 119.914 -0.225 0.000 2.370 34 V HA -0.021 4.099 4.120 0.000 0.000 0.257 34 V C 1.542 177.545 176.094 -0.152 0.000 1.064 34 V CA 0.232 62.440 62.300 -0.153 0.000 0.975 34 V CB 0.682 32.443 31.823 -0.104 0.000 1.067 34 V HN 0.945 nan 8.190 nan 0.000 0.485 35 T N 1.229 115.694 114.554 -0.148 0.000 2.746 35 T HA -0.219 4.131 4.350 0.000 0.000 0.267 35 T C 1.888 176.610 174.700 0.037 0.000 1.039 35 T CA 1.819 63.874 62.100 -0.076 0.000 1.142 35 T CB -0.535 68.345 68.868 0.019 0.000 0.866 35 T HN 0.730 nan 8.240 nan 0.000 0.444 36 T N -0.790 113.772 114.554 0.013 0.000 3.077 36 T HA 0.089 4.439 4.350 0.000 0.000 0.269 36 T C 1.674 176.383 174.700 0.015 0.000 1.146 36 T CA 0.785 62.898 62.100 0.021 0.000 1.091 36 T CB -0.404 68.468 68.868 0.007 0.000 0.892 36 T HN 0.479 nan 8.240 nan 0.000 0.533 37 K N 0.553 120.953 120.400 -0.001 0.000 2.353 37 K HA 0.476 4.796 4.320 0.000 0.000 0.195 37 K C 0.580 177.186 176.600 0.010 0.000 1.031 37 K CA -0.073 56.211 56.287 -0.006 0.000 1.079 37 K CB 0.558 33.041 32.500 -0.030 0.000 0.857 37 K HN 0.385 nan 8.250 nan 0.000 0.535 38 A N 2.080 124.924 122.820 0.040 0.000 2.310 38 A HA 0.208 4.528 4.320 0.000 0.000 0.300 38 A C -0.551 177.085 177.584 0.087 0.000 1.269 38 A CA -0.224 51.867 52.037 0.090 0.000 0.909 38 A CB 0.092 19.223 19.000 0.217 0.000 1.144 38 A HN 0.089 nan 8.150 nan 0.000 0.540 39 K N 1.812 122.246 120.400 0.056 0.000 2.350 39 K HA 0.326 4.646 4.320 0.000 0.000 0.279 39 K C -0.169 176.446 176.600 0.025 0.000 1.027 39 K CA -0.334 55.974 56.287 0.035 0.000 0.969 39 K CB 1.039 33.552 32.500 0.022 0.000 0.954 39 K HN 0.486 nan 8.250 nan 0.000 0.474 40 V N 2.981 122.900 119.914 0.009 0.000 2.673 40 V HA -0.067 4.053 4.120 0.000 0.000 0.303 40 V C 0.140 176.216 176.094 -0.031 0.000 1.046 40 V CA 0.425 62.711 62.300 -0.023 0.000 1.126 40 V CB 0.694 32.502 31.823 -0.024 0.000 0.934 40 V HN 0.756 nan 8.190 nan 0.000 0.487 41 D N 4.107 124.472 120.400 -0.059 0.000 2.549 41 D HA 0.297 4.938 4.640 0.000 0.000 0.251 41 D C 0.661 176.919 176.300 -0.070 0.000 1.153 41 D CA -0.714 53.257 54.000 -0.049 0.000 0.861 41 D CB 1.686 42.468 40.800 -0.030 0.000 1.207 41 D HN 0.200 nan 8.370 nan 0.000 0.543 42 K N 2.319 122.688 120.400 -0.052 0.000 2.211 42 K HA -0.107 4.213 4.320 0.000 0.000 0.204 42 K C 1.316 177.884 176.600 -0.054 0.000 1.047 42 K CA 0.978 57.233 56.287 -0.054 0.000 0.935 42 K CB -0.006 32.473 32.500 -0.036 0.000 0.728 42 K HN 0.531 nan 8.250 nan 0.000 0.452 43 K N 0.316 120.688 120.400 -0.046 0.000 2.439 43 K HA 0.013 4.333 4.320 0.000 0.000 0.197 43 K C 0.473 177.040 176.600 -0.054 0.000 1.041 43 K CA 0.285 56.548 56.287 -0.041 0.000 0.970 43 K CB -0.012 32.471 32.500 -0.028 0.000 0.773 43 K HN 0.078 nan 8.250 nan 0.000 0.479 44 L N 2.560 123.737 121.223 -0.078 0.000 2.404 44 L HA 0.126 4.466 4.340 0.000 0.000 0.277 44 L C 0.786 177.600 176.870 -0.094 0.000 1.184 44 L CA -0.707 54.084 54.840 -0.081 0.000 1.013 44 L CB 0.187 42.144 42.059 -0.169 0.000 1.318 44 L HN 0.101 nan 8.230 nan 0.000 0.435 45 G N 2.720 111.475 108.800 -0.076 0.000 2.563 45 G HA2 0.338 4.298 3.960 0.000 0.000 0.283 45 G HA3 0.338 4.298 3.960 0.000 0.000 0.283 45 G C 0.021 174.859 174.900 -0.102 0.000 1.309 45 G CA -0.777 44.268 45.100 -0.092 0.000 1.022 45 G HN 0.671 nan 8.290 nan 0.000 0.501 46 R N -1.522 118.886 120.500 -0.154 0.000 2.827 46 R HA 0.189 4.529 4.340 0.000 0.000 0.269 46 R C -0.993 175.020 176.300 -0.478 0.000 1.048 46 R CA -0.159 55.829 56.100 -0.186 0.000 1.173 46 R CB 0.269 30.416 30.300 -0.256 0.000 1.070 46 R HN 0.211 nan 8.270 nan 0.000 0.498 47 F N 0.305 120.003 119.950 -0.421 0.000 2.371 47 F HA 0.339 4.866 4.527 0.000 0.000 0.329 47 F C -0.098 175.157 175.800 -0.909 0.000 1.107 47 F CA -0.423 57.185 58.000 -0.653 0.000 1.137 47 F CB 0.908 39.426 39.000 -0.802 0.000 1.214 47 F HN 0.306 nan 8.300 nan 0.000 0.536 48 F N 2.574 122.377 119.950 -0.244 0.000 2.426 48 F HA 0.456 4.983 4.527 0.000 0.000 0.348 48 F C -0.373 175.209 175.800 -0.364 0.000 1.124 48 F CA -0.824 57.069 58.000 -0.178 0.000 1.008 48 F CB 0.592 39.552 39.000 -0.067 0.000 1.139 48 F HN 0.188 nan 8.300 nan 0.000 0.452 49 F N -0.021 119.967 119.950 0.063 0.000 2.355 49 F HA 0.518 5.045 4.527 0.000 0.000 0.340 49 F C 1.737 177.610 175.800 0.122 0.000 1.067 49 F CA -0.337 57.608 58.000 -0.093 0.000 1.116 49 F CB -0.046 38.696 39.000 -0.430 0.000 1.582 49 F HN 0.612 nan 8.300 nan 0.000 0.512 50 G N -0.720 108.272 108.800 0.320 0.000 2.340 50 G HA2 -0.396 3.564 3.960 0.000 0.000 0.302 50 G HA3 -0.396 3.564 3.960 0.000 0.000 0.302 50 G C 0.980 176.048 174.900 0.280 0.000 1.027 50 G CA 1.534 46.790 45.100 0.260 0.000 0.695 50 G HN 0.598 nan 8.290 nan 0.000 0.541 51 Y N 0.992 121.401 120.300 0.182 0.000 2.373 51 Y HA 0.049 4.599 4.550 0.000 0.000 0.293 51 Y C 2.504 178.447 175.900 0.072 0.000 1.129 51 Y CA 1.512 59.689 58.100 0.127 0.000 1.226 51 Y CB 0.004 38.508 38.460 0.073 0.000 1.000 51 Y HN 0.512 nan 8.280 nan 0.000 0.549 52 D N -1.079 119.445 120.400 0.207 0.000 2.347 52 D HA -0.041 4.599 4.640 0.000 0.000 0.213 52 D C 0.294 176.642 176.300 0.080 0.000 0.985 52 D CA 0.281 54.349 54.000 0.113 0.000 0.879 52 D CB -0.314 40.543 40.800 0.095 0.000 0.919 52 D HN -0.031 nan 8.370 nan 0.000 0.526 53 K N 1.505 121.958 120.400 0.090 0.000 2.349 53 K HA 0.091 4.411 4.320 0.000 0.000 0.288 53 K C 0.024 176.621 176.600 -0.005 0.000 1.058 53 K CA -0.433 55.875 56.287 0.035 0.000 0.953 53 K CB 0.805 33.320 32.500 0.025 0.000 0.997 53 K HN -0.025 nan 8.250 nan 0.000 0.477 54 K N 4.261 124.636 120.400 -0.042 0.000 2.383 54 K HA 0.062 4.382 4.320 0.000 0.000 0.286 54 K C 0.217 176.687 176.600 -0.216 0.000 1.051 54 K CA 0.177 56.411 56.287 -0.088 0.000 0.974 54 K CB 0.708 33.169 32.500 -0.065 0.000 0.968 54 K HN 0.503 nan 8.250 nan 0.000 0.475 55 Q N 0.735 120.296 119.800 -0.399 0.000 2.451 55 Q HA 0.278 4.618 4.340 0.000 0.000 0.281 55 Q C -0.392 175.217 176.000 -0.651 0.000 1.099 55 Q CA -0.753 54.633 55.803 -0.695 0.000 0.806 55 Q CB 2.267 30.108 28.738 -1.496 0.000 1.419 55 Q HN 0.654 nan 8.270 nan 0.000 0.427 56 T N -1.832 112.425 114.554 -0.495 0.000 2.738 56 T HA 0.548 4.898 4.350 0.000 0.000 0.298 56 T C -0.717 173.820 174.700 -0.271 0.000 0.962 56 T CA -0.510 61.419 62.100 -0.285 0.000 0.972 56 T CB 0.048 68.827 68.868 -0.149 0.000 0.928 56 T HN 0.378 nan 8.240 nan 0.000 0.474 57 W N 1.965 123.235 121.300 -0.051 0.000 2.375 57 W HA 0.488 5.148 4.660 0.000 0.000 0.336 57 W C 0.446 176.943 176.519 -0.037 0.000 1.160 57 W CA -0.924 56.392 57.345 -0.048 0.000 1.266 57 W CB 1.203 30.625 29.460 -0.064 0.000 1.195 57 W HN 0.479 nan 8.180 nan 0.000 0.599 58 T N 2.240 116.938 114.554 0.241 0.000 2.806 58 T HA 0.376 4.726 4.350 0.000 0.000 0.290 58 T C -0.825 173.945 174.700 0.116 0.000 0.966 58 T CA -0.469 61.712 62.100 0.134 0.000 1.060 58 T CB 1.164 70.094 68.868 0.103 0.000 0.927 58 T HN 0.293 nan 8.240 nan 0.000 0.485 59 V N 4.856 124.814 119.914 0.073 0.000 2.604 59 V HA 0.660 4.780 4.120 0.000 0.000 0.305 59 V C -1.035 175.087 176.094 0.047 0.000 1.043 59 V CA -0.686 61.644 62.300 0.050 0.000 0.888 59 V CB 1.751 33.590 31.823 0.026 0.000 0.995 59 V HN 0.986 nan 8.190 nan 0.000 0.429 60 Q N 4.364 124.199 119.800 0.058 0.000 2.413 60 Q HA 0.518 4.858 4.340 0.000 0.000 0.276 60 Q C -1.206 174.835 176.000 0.070 0.000 1.099 60 Q CA -0.891 54.945 55.803 0.056 0.000 0.814 60 Q CB 2.106 30.877 28.738 0.056 0.000 1.379 60 Q HN 0.648 nan 8.270 nan 0.000 0.436 61 N N 1.759 120.494 118.700 0.058 0.000 2.426 61 N HA 0.068 4.808 4.740 0.000 0.000 0.257 61 N C -0.627 174.911 175.510 0.047 0.000 1.002 61 N CA -0.298 52.793 53.050 0.067 0.000 0.942 61 N CB 0.829 39.350 38.487 0.057 0.000 1.112 61 N HN 0.791 nan 8.380 nan 0.000 0.499 62 N N 3.126 121.857 118.700 0.051 0.000 2.235 62 N HA 0.156 4.896 4.740 0.000 0.000 0.209 62 N C 0.995 176.434 175.510 -0.118 0.000 1.122 62 N CA 0.334 53.395 53.050 0.019 0.000 0.845 62 N CB 0.017 38.559 38.487 0.092 0.000 1.004 62 N HN 0.690 nan 8.380 nan 0.000 0.499 63 G N 0.111 108.842 108.800 -0.116 0.000 2.225 63 G HA2 -0.297 3.663 3.960 0.000 0.000 0.254 63 G HA3 -0.297 3.663 3.960 0.000 0.000 0.254 63 G C 0.614 175.338 174.900 -0.293 0.000 0.988 63 G CA 0.553 45.509 45.100 -0.240 0.000 0.625 63 G HN 0.559 nan 8.290 nan 0.000 0.527 64 H N -0.823 118.318 119.070 0.118 0.000 3.255 64 H HA 0.514 5.070 4.556 0.000 0.000 0.256 64 H C 1.088 176.479 175.328 0.105 0.000 1.049 64 H CA 1.127 57.308 56.048 0.222 0.000 1.202 64 H CB 1.205 31.144 29.762 0.295 0.000 1.497 64 H HN 0.553 nan 8.280 nan 0.000 0.503 65 S N -0.245 115.550 115.700 0.159 0.000 2.671 65 S HA 0.377 4.847 4.470 0.000 0.000 0.270 65 S C -1.813 172.950 174.600 0.272 0.000 1.166 65 S CA -0.341 57.954 58.200 0.157 0.000 0.868 65 S CB 1.129 64.395 63.200 0.110 0.000 1.190 65 S HN -0.027 nan 8.310 nan 0.000 0.494 66 V N 2.751 122.903 119.914 0.397 0.000 2.628 66 V HA 0.875 4.995 4.120 0.000 0.000 0.306 66 V C -0.756 175.487 176.094 0.248 0.000 1.045 66 V CA -0.514 61.950 62.300 0.274 0.000 0.905 66 V CB 1.470 33.437 31.823 0.239 0.000 0.997 66 V HN 0.920 nan 8.190 nan 0.000 0.436 67 M N 7.099 126.797 119.600 0.164 0.000 2.324 67 M HA 0.590 5.070 4.480 0.000 0.000 0.288 67 M C -1.787 174.558 176.300 0.073 0.000 1.097 67 M CA -0.502 54.888 55.300 0.149 0.000 0.928 67 M CB 2.123 34.814 32.600 0.152 0.000 1.648 67 M HN 0.693 nan 8.290 nan 0.000 0.460 68 M N 5.175 124.781 119.600 0.011 0.000 2.209 68 M HA 0.454 4.934 4.480 0.000 0.000 0.355 68 M C -1.118 175.144 176.300 -0.063 0.000 1.171 68 M CA -0.557 54.706 55.300 -0.062 0.000 1.069 68 M CB 1.535 33.986 32.600 -0.248 0.000 1.622 68 M HN 0.591 nan 8.290 nan 0.000 0.459 69 L N 4.771 126.005 121.223 0.017 0.000 2.278 69 L HA 0.239 4.579 4.340 0.000 0.000 0.287 69 L C 0.635 177.549 176.870 0.074 0.000 1.072 69 L CA -0.142 54.728 54.840 0.049 0.000 0.819 69 L CB 0.428 42.546 42.059 0.099 0.000 1.176 69 L HN 0.837 nan 8.230 nan 0.000 0.435 70 L N 1.843 123.066 121.223 0.001 0.000 2.554 70 L HA 0.129 4.469 4.340 0.000 0.000 0.225 70 L C 0.523 177.508 176.870 0.192 0.000 1.104 70 L CA 0.044 54.904 54.840 0.034 0.000 0.866 70 L CB -0.116 41.821 42.059 -0.204 0.000 1.047 70 L HN 0.677 nan 8.230 nan 0.000 0.468 71 E N 1.596 121.869 120.200 0.122 0.000 2.228 71 E HA -0.229 4.121 4.350 0.000 0.000 0.213 71 E C -0.520 176.144 176.600 0.106 0.000 1.282 71 E CA 0.152 56.619 56.400 0.111 0.000 0.707 71 E CB -1.455 28.317 29.700 0.120 0.000 1.150 71 E HN 0.548 nan 8.360 nan 0.000 0.362 77 A N 0.847 123.787 122.820 0.199 0.000 2.604 77 A HA 0.826 5.146 4.320 0.000 0.000 0.295 77 A C -1.054 176.727 177.584 0.329 0.000 1.067 77 A CA -0.309 51.879 52.037 0.250 0.000 0.683 77 A CB 1.569 20.618 19.000 0.082 0.000 1.281 77 A HN 0.136 nan 8.150 nan 0.000 0.407 78 S N -0.273 115.690 115.700 0.439 0.000 2.656 78 S HA 0.860 5.330 4.470 0.000 0.000 0.273 78 S C -0.758 174.058 174.600 0.360 0.000 1.168 78 S CA -0.149 58.301 58.200 0.416 0.000 0.817 78 S CB 0.951 64.312 63.200 0.267 0.000 1.146 78 S HN 2.017 nan 8.310 nan 0.000 0.475 79 I N -1.102 119.591 120.570 0.207 0.000 2.934 79 I HA 0.939 5.109 4.170 0.000 0.000 0.306 79 I C -0.621 175.542 176.117 0.076 0.000 1.110 79 I CA -0.867 60.444 61.300 0.019 0.000 1.019 79 I CB 2.128 39.994 38.000 -0.222 0.000 1.227 79 I HN 1.032 nan 8.210 nan 0.000 0.434 80 S N 1.684 117.422 115.700 0.063 0.000 2.688 80 S HA 0.956 5.426 4.470 0.000 0.000 0.275 80 S C -0.025 174.617 174.600 0.070 0.000 1.175 80 S CA -0.240 58.015 58.200 0.092 0.000 0.818 80 S CB 0.945 64.206 63.200 0.102 0.000 1.157 80 S HN 2.374 nan 8.310 nan 0.000 0.482 81 G N 0.133 108.960 108.800 0.045 0.000 2.593 81 G HA2 0.316 4.276 3.960 0.000 0.000 0.237 81 G HA3 0.316 4.276 3.960 0.000 0.000 0.237 81 G C 1.015 175.561 174.900 -0.590 0.000 1.312 81 G CA 0.880 45.924 45.100 -0.093 0.000 0.896 81 G HN 2.675 nan 8.290 nan 0.000 0.574 82 G N -1.445 106.777 108.800 -0.965 0.000 2.160 82 G HA2 0.359 4.319 3.960 0.000 0.000 0.251 82 G HA3 0.359 4.319 3.960 0.000 0.000 0.251 82 G C 1.977 176.456 174.900 -0.701 0.000 1.008 82 G CA 0.892 44.973 45.100 -1.698 0.000 0.724 82 G HN 3.074 nan 8.290 nan 0.000 0.514 83 G N -1.588 107.013 108.800 -0.332 0.000 2.189 83 G HA2 -0.275 3.685 3.960 0.000 0.000 0.267 83 G HA3 -0.275 3.685 3.960 0.000 0.000 0.267 83 G C 0.580 175.394 174.900 -0.144 0.000 0.975 83 G CA 0.798 45.801 45.100 -0.161 0.000 0.644 83 G HN 1.421 nan 8.290 nan 0.000 0.537 84 L N 0.907 122.011 121.223 -0.198 0.000 2.439 84 L HA 0.283 4.623 4.340 0.000 0.000 0.269 84 L C 0.059 176.949 176.870 0.033 0.000 1.179 84 L CA -1.264 53.530 54.840 -0.077 0.000 0.828 84 L CB 0.620 42.623 42.059 -0.094 0.000 1.106 84 L HN -0.000 nan 8.230 nan 0.000 0.467 85 P HA 0.089 nan 4.420 nan 0.000 0.231 85 P C -0.089 177.251 177.300 0.066 0.000 1.168 85 P CA 0.552 63.694 63.100 0.071 0.000 0.779 85 P CB 0.643 32.383 31.700 0.067 0.000 0.844 86 A N -0.059 122.836 122.820 0.124 0.000 2.588 86 A HA 0.687 5.007 4.320 0.000 0.000 0.290 86 A C -3.059 174.597 177.584 0.120 0.000 1.136 86 A CA -1.460 50.601 52.037 0.040 0.000 0.681 86 A CB 0.654 19.601 19.000 -0.089 0.000 1.282 86 A HN -0.194 nan 8.150 nan 0.000 0.421 87 P HA 0.507 nan 4.420 nan 0.000 0.278 87 P C -1.620 175.739 177.300 0.098 0.000 1.238 87 P CA 0.270 63.446 63.100 0.127 0.000 0.794 87 P CB 0.337 32.076 31.700 0.066 0.000 0.955 88 Y N -0.143 120.179 120.300 0.036 0.000 2.376 88 Y HA 0.326 4.876 4.550 0.000 0.000 0.340 88 Y C 0.893 176.893 175.900 0.167 0.000 0.965 88 Y CA -0.538 57.608 58.100 0.075 0.000 1.078 88 Y CB 1.923 40.413 38.460 0.048 0.000 1.193 88 Y HN 0.275 nan 8.280 nan 0.000 0.452 89 Q N 1.915 121.884 119.800 0.282 0.000 2.267 89 Q HA 0.634 4.974 4.340 0.000 0.000 0.255 89 Q C -0.361 175.805 176.000 0.277 0.000 0.923 89 Q CA -0.845 55.114 55.803 0.260 0.000 0.925 89 Q CB 1.496 30.319 28.738 0.142 0.000 1.195 89 Q HN 0.812 nan 8.270 nan 0.000 0.417 90 A N 2.971 125.939 122.820 0.247 0.000 2.492 90 A HA 0.076 4.396 4.320 0.000 0.000 0.254 90 A C 0.438 177.988 177.584 -0.057 0.000 1.091 90 A CA 0.002 52.004 52.037 -0.058 0.000 0.768 90 A CB 0.311 19.270 19.000 -0.067 0.000 1.028 90 A HN 0.687 nan 8.150 nan 0.000 0.498 91 K N 0.576 120.907 120.400 -0.115 0.000 2.344 91 K HA 0.117 4.437 4.320 0.000 0.000 0.200 91 K C 0.075 176.647 176.600 -0.047 0.000 1.132 91 K CA 1.000 57.266 56.287 -0.036 0.000 0.935 91 K CB 0.275 32.777 32.500 0.003 0.000 1.089 91 K HN 0.982 nan 8.250 nan 0.000 0.496 92 Q N -0.283 119.470 119.800 -0.079 0.000 2.479 92 Q HA 0.517 4.857 4.340 0.000 0.000 0.276 92 Q C -1.526 174.444 176.000 -0.050 0.000 0.989 92 Q CA -0.635 55.143 55.803 -0.042 0.000 0.864 92 Q CB 1.580 30.351 28.738 0.056 0.000 1.444 92 Q HN 0.037 nan 8.270 nan 0.000 0.388 93 L N 3.068 124.244 121.223 -0.077 0.000 2.329 93 L HA 0.735 5.075 4.340 0.000 0.000 0.279 93 L C -0.961 175.942 176.870 0.055 0.000 1.014 93 L CA -0.333 54.463 54.840 -0.073 0.000 0.814 93 L CB 1.303 43.241 42.059 -0.202 0.000 1.257 93 L HN 0.964 nan 8.230 nan 0.000 0.424 94 H N 3.074 122.208 119.070 0.106 0.000 2.942 94 H HA 0.661 5.217 4.556 0.000 0.000 0.316 94 H C -1.894 173.509 175.328 0.124 0.000 1.323 94 H CA -1.054 55.066 56.048 0.120 0.000 1.144 94 H CB 1.637 31.473 29.762 0.123 0.000 1.866 94 H HN 0.476 nan 8.280 nan 0.000 0.545 95 L N 0.541 121.895 121.223 0.220 0.000 2.376 95 L HA 0.414 4.754 4.340 0.000 0.000 0.258 95 L C -0.560 176.324 176.870 0.023 0.000 1.013 95 L CA -0.613 54.328 54.840 0.168 0.000 0.822 95 L CB 2.276 44.489 42.059 0.256 0.000 1.388 95 L HN 0.625 nan 8.230 nan 0.000 0.413 96 H N 0.058 119.216 119.070 0.147 0.000 2.600 96 H HA 0.582 5.138 4.556 0.000 0.000 0.357 96 H C -1.495 173.855 175.328 0.036 0.000 1.106 96 H CA -0.567 55.436 56.048 -0.075 0.000 1.193 96 H CB 2.150 31.878 29.762 -0.057 0.000 1.594 96 H HN 0.735 nan 8.280 nan 0.000 0.526 97 W N 1.379 122.666 121.300 -0.023 0.000 2.961 97 W HA 0.629 5.289 4.660 0.000 0.000 0.368 97 W C -1.029 175.458 176.519 -0.054 0.000 1.213 97 W CA -0.880 56.417 57.345 -0.080 0.000 1.173 97 W CB 0.918 30.251 29.460 -0.212 0.000 1.487 97 W HN 0.500 nan 8.180 nan 0.000 0.585 98 S N -0.824 114.999 115.700 0.204 0.000 3.331 98 S HA 0.466 4.936 4.470 0.000 0.000 0.316 98 S C -0.983 173.728 174.600 0.184 0.000 1.104 98 S CA 0.148 58.412 58.200 0.106 0.000 0.977 98 S CB 0.713 63.900 63.200 -0.023 0.000 1.370 98 S HN 0.698 nan 8.310 nan 0.000 0.731 99 D N 0.660 121.090 120.400 0.049 0.000 2.620 99 D HA 0.319 4.959 4.640 0.000 0.000 0.260 99 D C -0.413 175.843 176.300 -0.074 0.000 1.367 99 D CA -0.035 53.980 54.000 0.025 0.000 0.805 99 D CB -0.459 40.369 40.800 0.047 0.000 1.096 99 D HN 0.321 nan 8.370 nan 0.000 0.488 100 L N 0.422 121.539 121.223 -0.176 0.000 2.388 100 L HA 0.435 4.775 4.340 0.000 0.000 0.264 100 L C -1.688 174.973 176.870 -0.348 0.000 0.998 100 L CA -2.190 52.431 54.840 -0.365 0.000 0.817 100 L CB 2.653 44.236 42.059 -0.793 0.000 1.338 100 L HN -0.376 nan 8.230 nan 0.000 0.414 101 P HA -0.180 nan 4.420 nan 0.000 0.218 101 P C 0.738 177.974 177.300 -0.106 0.000 1.149 101 P CA 1.406 64.435 63.100 -0.117 0.000 0.817 101 P CB -0.089 31.599 31.700 -0.020 0.000 0.785 102 Y N -1.279 118.987 120.300 -0.055 0.000 2.493 102 Y HA 0.496 5.046 4.550 0.000 0.000 0.275 102 Y C 1.246 177.111 175.900 -0.058 0.000 1.183 102 Y CA -0.543 57.512 58.100 -0.075 0.000 1.258 102 Y CB -0.304 38.106 38.460 -0.083 0.000 1.108 102 Y HN -0.158 nan 8.280 nan 0.000 0.521 103 K N 0.242 120.527 120.400 -0.191 0.000 2.932 103 K HA 0.380 4.700 4.320 0.000 0.000 0.194 103 K C 0.607 177.182 176.600 -0.043 0.000 1.132 103 K CA 0.304 56.505 56.287 -0.144 0.000 1.071 103 K CB 0.193 32.537 32.500 -0.260 0.000 0.727 103 K HN 0.310 nan 8.250 nan 0.000 0.441 104 G N -0.056 108.778 108.800 0.056 0.000 3.443 104 G HA2 0.066 4.026 3.960 0.000 0.000 0.252 104 G HA3 0.066 4.026 3.960 0.000 0.000 0.252 104 G C 0.017 175.004 174.900 0.145 0.000 1.015 104 G CA -0.044 45.107 45.100 0.085 0.000 0.891 104 G HN 0.299 nan 8.290 nan 0.000 0.510 105 S N -0.216 115.613 115.700 0.214 0.000 2.632 105 S HA 0.370 4.840 4.470 0.000 0.000 0.267 105 S C 0.730 175.415 174.600 0.141 0.000 1.276 105 S CA -0.340 57.982 58.200 0.204 0.000 0.998 105 S CB 2.036 65.399 63.200 0.272 0.000 0.953 105 S HN 0.205 nan 8.310 nan 0.000 0.547 106 E N 0.497 120.739 120.200 0.069 0.000 2.060 106 E HA -0.004 4.346 4.350 0.000 0.000 0.189 106 E C -0.066 176.407 176.600 -0.211 0.000 0.974 106 E CA 0.749 57.103 56.400 -0.077 0.000 0.808 106 E CB -0.164 29.434 29.700 -0.170 0.000 0.768 106 E HN 0.734 nan 8.360 nan 0.000 0.453 107 H N 0.427 119.441 119.070 -0.093 0.000 2.547 107 H HA 0.179 4.735 4.556 0.000 0.000 0.362 107 H C 0.036 175.246 175.328 -0.197 0.000 1.181 107 H CA -0.061 55.887 56.048 -0.168 0.000 1.376 107 H CB 1.119 30.798 29.762 -0.138 0.000 1.488 107 H HN -0.026 nan 8.280 nan 0.000 0.583 108 S N 1.402 116.997 115.700 -0.174 0.000 2.568 108 S HA 0.582 5.052 4.470 0.000 0.000 0.293 108 S C -1.117 173.424 174.600 -0.099 0.000 1.089 108 S CA -1.117 56.950 58.200 -0.222 0.000 0.945 108 S CB 1.220 64.050 63.200 -0.616 0.000 1.077 108 S HN 0.443 nan 8.310 nan 0.000 0.485 109 L N 1.981 123.218 121.223 0.024 0.000 2.294 109 L HA 0.449 4.789 4.340 0.000 0.000 0.283 109 L C -0.616 176.246 176.870 -0.013 0.000 1.015 109 L CA -0.549 54.281 54.840 -0.017 0.000 0.831 109 L CB 0.805 42.927 42.059 0.105 0.000 1.217 109 L HN 0.799 nan 8.230 nan 0.000 0.420 110 D N 3.556 123.909 120.400 -0.079 0.000 2.708 110 D HA -0.206 4.434 4.640 0.000 0.000 0.236 110 D C 1.208 177.491 176.300 -0.029 0.000 1.146 110 D CA 1.471 55.440 54.000 -0.052 0.000 0.662 110 D CB -0.609 40.178 40.800 -0.022 0.000 1.059 110 D HN 1.118 nan 8.370 nan 0.000 0.428 111 G N -0.509 108.266 108.800 -0.041 0.000 2.199 111 G HA2 -0.338 3.622 3.960 0.000 0.000 0.254 111 G HA3 -0.338 3.622 3.960 0.000 0.000 0.254 111 G C 0.071 175.004 174.900 0.056 0.000 0.982 111 G CA 0.444 45.543 45.100 -0.001 0.000 0.632 111 G HN 0.492 nan 8.290 nan 0.000 0.529 112 E N 1.318 121.536 120.200 0.031 0.000 2.229 112 E HA 0.378 4.728 4.350 0.000 0.000 0.283 112 E C -0.061 176.569 176.600 0.050 0.000 1.030 112 E CA -0.521 55.898 56.400 0.031 0.000 0.836 112 E CB 0.613 30.267 29.700 -0.075 0.000 1.068 112 E HN 0.598 nan 8.360 nan 0.000 0.401 113 H N 2.314 121.366 119.070 -0.029 0.000 2.482 113 H HA 0.240 4.797 4.556 0.000 0.000 0.344 113 H C -0.300 174.960 175.328 -0.114 0.000 1.151 113 H CA -0.344 55.736 56.048 0.054 0.000 1.300 113 H CB 0.763 30.561 29.762 0.060 0.000 1.494 113 H HN 0.327 nan 8.280 nan 0.000 0.542 114 F N -0.628 119.412 119.950 0.149 0.000 2.410 114 F HA 0.292 4.819 4.527 0.000 0.000 0.324 114 F C 1.407 177.252 175.800 0.075 0.000 1.093 114 F CA -0.563 57.497 58.000 0.099 0.000 1.028 114 F CB 0.760 39.812 39.000 0.086 0.000 1.309 114 F HN 0.613 nan 8.300 nan 0.000 0.499 115 A N 0.808 123.738 122.820 0.184 0.000 2.067 115 A HA 0.208 4.529 4.320 0.000 0.000 0.217 115 A C 0.364 178.015 177.584 0.111 0.000 1.156 115 A CA 1.054 53.138 52.037 0.078 0.000 0.683 115 A CB -0.392 18.618 19.000 0.016 0.000 0.808 115 A HN 0.639 nan 8.150 nan 0.000 0.455 116 M N -2.303 117.383 119.600 0.143 0.000 2.755 116 M HA 0.512 4.992 4.480 0.000 0.000 0.273 116 M C -1.056 175.339 176.300 0.159 0.000 1.278 116 M CA -0.472 54.910 55.300 0.137 0.000 0.819 116 M CB 2.076 34.690 32.600 0.023 0.000 1.694 116 M HN 0.132 nan 8.290 nan 0.000 0.460 117 E N 1.574 121.865 120.200 0.151 0.000 2.275 117 E HA 0.580 4.930 4.350 0.000 0.000 0.270 117 E C -1.971 174.672 176.600 0.072 0.000 0.882 117 E CA -0.557 55.923 56.400 0.133 0.000 0.758 117 E CB 2.661 32.446 29.700 0.141 0.000 1.195 117 E HN 0.735 nan 8.360 nan 0.000 0.419 118 M N 4.551 124.244 119.600 0.154 0.000 2.180 118 M HA 0.333 4.813 4.480 0.000 0.000 0.350 118 M C -1.534 174.926 176.300 0.266 0.000 1.125 118 M CA -0.345 55.047 55.300 0.154 0.000 1.031 118 M CB 0.763 33.499 32.600 0.227 0.000 1.623 118 M HN 0.632 nan 8.290 nan 0.000 0.451 119 H N 5.560 124.673 119.070 0.072 0.000 2.511 119 H HA 0.459 5.015 4.556 0.000 0.000 0.328 119 H C -1.009 174.289 175.328 -0.050 0.000 1.044 119 H CA -0.818 55.252 56.048 0.037 0.000 1.212 119 H CB 1.362 31.070 29.762 -0.090 0.000 1.428 119 H HN 0.618 nan 8.280 nan 0.000 0.483 120 I N 4.523 125.234 120.570 0.235 0.000 2.330 120 I HA 0.157 4.327 4.170 0.000 0.000 0.286 120 I C -0.331 175.800 176.117 0.024 0.000 1.025 120 I CA -0.785 60.577 61.300 0.105 0.000 1.197 120 I CB 1.235 39.384 38.000 0.247 0.000 1.358 120 I HN 0.260 nan 8.210 nan 0.000 0.467 121 V N 6.297 126.164 119.914 -0.079 0.000 2.406 121 V HA 0.265 4.385 4.120 0.000 0.000 0.272 121 V C -0.265 175.737 176.094 -0.154 0.000 1.043 121 V CA -0.318 61.955 62.300 -0.045 0.000 0.915 121 V CB 0.534 32.383 31.823 0.044 0.000 0.988 121 V HN 0.617 nan 8.190 nan 0.000 0.466 122 H N 2.289 121.378 119.070 0.031 0.000 2.771 122 H HA 0.744 5.300 4.556 0.000 0.000 0.367 122 H C -0.509 174.931 175.328 0.186 0.000 1.172 122 H CA -0.816 55.304 56.048 0.119 0.000 1.186 122 H CB 1.829 31.685 29.762 0.157 0.000 1.790 122 H HN 0.707 nan 8.280 nan 0.000 0.556 123 E N 0.733 121.137 120.200 0.339 0.000 2.272 123 E HA 0.284 4.634 4.350 0.000 0.000 0.269 123 E C -1.006 175.605 176.600 0.019 0.000 0.877 123 E CA -1.002 55.525 56.400 0.212 0.000 0.755 123 E CB 1.291 31.045 29.700 0.090 0.000 1.192 123 E HN 0.371 nan 8.360 nan 0.000 0.422 124 K N 2.741 122.950 120.400 -0.318 0.000 2.504 124 K HA -0.050 4.271 4.320 0.000 0.000 0.278 124 K C -0.503 175.897 176.600 -0.332 0.000 1.025 124 K CA 0.660 56.485 56.287 -0.770 0.000 1.093 124 K CB 0.379 32.529 32.500 -0.583 0.000 0.873 124 K HN 0.546 nan 8.250 nan 0.000 0.483 125 E N 3.510 123.538 120.200 -0.286 0.000 2.344 125 E HA -0.014 4.336 4.350 0.000 0.000 0.270 125 E C -0.065 176.465 176.600 -0.117 0.000 1.021 125 E CA 0.143 56.467 56.400 -0.125 0.000 0.887 125 E CB 0.879 30.537 29.700 -0.070 0.000 0.997 125 E HN 0.301 nan 8.360 nan 0.000 0.429 138 E N 0.588 120.802 120.200 0.023 0.000 2.347 138 E HA -0.046 4.304 4.350 0.000 0.000 0.196 138 E C -0.145 176.469 176.600 0.023 0.000 1.008 138 E CA 1.570 57.986 56.400 0.026 0.000 0.852 138 E CB -0.085 29.633 29.700 0.030 0.000 0.783 138 E HN 0.540 nan 8.360 nan 0.000 0.505 139 D N -0.607 119.816 120.400 0.038 0.000 2.636 139 D HA -0.031 4.609 4.640 0.000 0.000 0.270 139 D C 1.011 177.397 176.300 0.144 0.000 1.430 139 D CA -0.172 53.869 54.000 0.068 0.000 0.796 139 D CB -0.378 40.471 40.800 0.082 0.000 1.117 139 D HN 0.028 nan 8.370 nan 0.000 0.480 140 E N 0.164 120.411 120.200 0.078 0.000 2.171 140 E HA -0.129 4.221 4.350 0.000 0.000 0.197 140 E C -0.204 176.490 176.600 0.156 0.000 0.997 140 E CA 0.835 57.274 56.400 0.066 0.000 0.810 140 E CB 0.210 29.922 29.700 0.020 0.000 0.738 140 E HN 0.309 nan 8.360 nan 0.000 0.467 141 I N 0.341 120.990 120.570 0.131 0.000 2.406 141 I HA 0.286 4.457 4.170 0.000 0.000 0.290 141 I C -0.649 175.435 176.117 -0.055 0.000 0.999 141 I CA -0.409 60.945 61.300 0.091 0.000 1.124 141 I CB 2.015 39.996 38.000 -0.032 0.000 1.289 141 I HN -0.070 nan 8.210 nan 0.000 0.441 142 A N 6.513 129.267 122.820 -0.111 0.000 2.258 142 A HA 0.782 5.102 4.320 0.000 0.000 0.316 142 A C -0.728 176.682 177.584 -0.290 0.000 1.279 142 A CA -0.520 51.257 52.037 -0.434 0.000 0.876 142 A CB 0.645 19.091 19.000 -0.924 0.000 1.170 142 A HN 0.440 nan 8.150 nan 0.000 0.520 143 V N 4.227 123.825 119.914 -0.526 0.000 2.435 143 V HA 0.352 4.473 4.120 0.000 0.000 0.290 143 V C -0.118 175.768 176.094 -0.347 0.000 1.030 143 V CA -0.378 61.626 62.300 -0.493 0.000 0.881 143 V CB 1.467 32.621 31.823 -1.116 0.000 0.983 143 V HN 0.770 nan 8.190 nan 0.000 0.445 144 L N 4.485 125.665 121.223 -0.072 0.000 2.272 144 L HA 0.741 5.081 4.340 0.000 0.000 0.289 144 L C 0.320 177.216 176.870 0.042 0.000 1.032 144 L CA -0.365 54.424 54.840 -0.085 0.000 0.810 144 L CB 1.486 43.630 42.059 0.142 0.000 1.205 144 L HN 0.737 nan 8.230 nan 0.000 0.422 145 A N 4.448 127.234 122.820 -0.057 0.000 2.287 145 A HA 0.783 5.103 4.320 0.000 0.000 0.317 145 A C -1.049 176.505 177.584 -0.051 0.000 1.220 145 A CA -0.307 51.865 52.037 0.226 0.000 0.835 145 A CB 0.329 19.513 19.000 0.306 0.000 1.180 145 A HN 0.510 nan 8.150 nan 0.000 0.500 146 F N 1.958 122.079 119.950 0.285 0.000 2.482 146 F HA 0.514 5.041 4.527 0.000 0.000 0.331 146 F C 0.137 175.988 175.800 0.086 0.000 1.115 146 F CA -0.613 57.501 58.000 0.189 0.000 0.955 146 F CB 1.683 40.763 39.000 0.134 0.000 1.136 146 F HN 0.368 nan 8.300 nan 0.000 0.452 147 L N 3.462 124.755 121.223 0.118 0.000 2.371 147 L HA 0.600 4.940 4.340 0.000 0.000 0.272 147 L C -0.530 176.344 176.870 0.007 0.000 1.124 147 L CA -0.816 53.974 54.840 -0.084 0.000 0.816 147 L CB 1.102 42.746 42.059 -0.692 0.000 1.129 147 L HN 0.313 nan 8.230 nan 0.000 0.448 148 V N 2.149 122.127 119.914 0.107 0.000 2.540 148 V HA 0.408 4.528 4.120 0.000 0.000 0.302 148 V C -0.235 175.979 176.094 0.201 0.000 1.035 148 V CA -0.605 61.748 62.300 0.088 0.000 0.873 148 V CB 1.728 33.544 31.823 -0.012 0.000 0.992 148 V HN 0.899 nan 8.190 nan 0.000 0.428 149 E N 3.790 124.089 120.200 0.164 0.000 2.359 149 E HA 0.862 5.212 4.350 0.000 0.000 0.266 149 E C -0.263 176.355 176.600 0.031 0.000 0.920 149 E CA -0.942 55.551 56.400 0.155 0.000 0.788 149 E CB 2.225 32.079 29.700 0.255 0.000 1.279 149 E HN 0.693 nan 8.360 nan 0.000 0.438 150 A N 0.446 123.263 122.820 -0.006 0.000 2.433 150 A HA 0.161 4.481 4.320 0.000 0.000 0.250 150 A C 1.078 178.632 177.584 -0.051 0.000 1.113 150 A CA 0.623 52.625 52.037 -0.058 0.000 0.794 150 A CB -0.006 18.947 19.000 -0.078 0.000 1.067 150 A HN 0.852 nan 8.150 nan 0.000 0.510 151 T N -2.516 112.014 114.554 -0.041 0.000 3.000 151 T HA 0.151 4.501 4.350 0.000 0.000 0.248 151 T C 0.713 175.484 174.700 0.119 0.000 1.034 151 T CA 0.724 62.815 62.100 -0.016 0.000 1.060 151 T CB -0.208 68.665 68.868 0.009 0.000 0.983 151 T HN 0.686 nan 8.240 nan 0.000 0.482 152 Q N 1.667 121.523 119.800 0.094 0.000 2.267 152 Q HA 0.476 4.816 4.340 0.000 0.000 0.255 152 Q C -0.839 175.247 176.000 0.144 0.000 0.923 152 Q CA -0.605 55.264 55.803 0.109 0.000 0.925 152 Q CB 1.374 30.146 28.738 0.057 0.000 1.195 152 Q HN 0.213 nan 8.270 nan 0.000 0.417 153 V N 5.045 125.027 119.914 0.114 0.000 2.509 153 V HA -0.093 4.027 4.120 0.000 0.000 0.297 153 V C 0.543 176.671 176.094 0.058 0.000 1.014 153 V CA 0.171 62.508 62.300 0.063 0.000 1.127 153 V CB 0.181 31.988 31.823 -0.027 0.000 0.925 153 V HN 0.745 nan 8.190 nan 0.000 0.480 154 N N 5.349 124.086 118.700 0.062 0.000 2.402 154 N HA 0.032 4.772 4.740 0.000 0.000 0.259 154 N C 1.096 176.674 175.510 0.112 0.000 1.167 154 N CA -0.043 53.052 53.050 0.075 0.000 0.949 154 N CB 0.883 39.398 38.487 0.046 0.000 1.212 154 N HN 0.609 nan 8.380 nan 0.000 0.493 155 E N 2.520 122.767 120.200 0.078 0.000 2.152 155 E HA -0.080 4.270 4.350 0.000 0.000 0.192 155 E C 1.641 178.286 176.600 0.076 0.000 0.983 155 E CA 0.761 57.198 56.400 0.061 0.000 0.818 155 E CB -0.208 29.512 29.700 0.033 0.000 0.758 155 E HN 0.767 nan 8.360 nan 0.000 0.467 156 G N 0.531 109.385 108.800 0.090 0.000 2.469 156 G HA2 -0.260 3.701 3.960 0.000 0.000 0.220 156 G HA3 -0.260 3.701 3.960 0.000 0.000 0.220 156 G C 1.283 176.212 174.900 0.050 0.000 1.136 156 G CA 0.390 45.528 45.100 0.063 0.000 0.759 156 G HN 0.178 nan 8.290 nan 0.000 0.562 157 F N 0.581 120.524 119.950 -0.011 0.000 2.661 157 F HA 0.108 4.635 4.527 0.000 0.000 0.298 157 F C 2.786 178.583 175.800 -0.005 0.000 1.137 157 F CA 0.505 58.504 58.000 -0.002 0.000 1.454 157 F CB 0.210 39.221 39.000 0.018 0.000 1.103 157 F HN 0.043 nan 8.300 nan 0.000 0.577 158 Q N 0.381 120.263 119.800 0.137 0.000 2.112 158 Q HA -0.186 4.154 4.340 0.000 0.000 0.206 158 Q C -0.394 175.613 176.000 0.012 0.000 0.987 158 Q CA 1.788 57.628 55.803 0.062 0.000 0.858 158 Q CB -1.961 26.797 28.738 0.033 0.000 0.905 158 Q HN 0.283 nan 8.270 nan 0.000 0.420 159 P HA -0.147 nan 4.420 nan 0.000 0.216 159 P C 1.575 178.853 177.300 -0.037 0.000 1.150 159 P CA 0.820 63.909 63.100 -0.019 0.000 0.837 159 P CB -0.140 31.555 31.700 -0.007 0.000 0.786 160 L N -0.486 120.702 121.223 -0.059 0.000 2.005 160 L HA -0.117 4.223 4.340 0.000 0.000 0.207 160 L C 2.161 178.962 176.870 -0.114 0.000 1.072 160 L CA 1.879 56.672 54.840 -0.078 0.000 0.744 160 L CB -1.261 40.730 42.059 -0.115 0.000 0.895 160 L HN -0.201 nan 8.230 nan 0.000 0.433 161 V N -0.142 119.730 119.914 -0.070 0.000 2.287 161 V HA -0.318 3.802 4.120 0.000 0.000 0.248 161 V C 2.576 178.567 176.094 -0.171 0.000 1.053 161 V CA 2.133 64.328 62.300 -0.175 0.000 1.027 161 V CB -0.714 31.082 31.823 -0.044 0.000 0.646 161 V HN 0.504 nan 8.190 nan 0.000 0.447 162 E N -0.016 120.127 120.200 -0.095 0.000 2.110 162 E HA -0.188 4.162 4.350 0.000 0.000 0.193 162 E C 2.281 178.825 176.600 -0.093 0.000 0.988 162 E CA 1.298 57.648 56.400 -0.084 0.000 0.804 162 E CB -0.367 29.302 29.700 -0.051 0.000 0.745 162 E HN 0.607 nan 8.360 nan 0.000 0.458 163 A N 0.776 123.541 122.820 -0.092 0.000 2.019 163 A HA -0.159 4.161 4.320 0.000 0.000 0.219 163 A C 2.090 179.610 177.584 -0.107 0.000 1.164 163 A CA 0.903 52.893 52.037 -0.079 0.000 0.644 163 A CB -0.615 18.351 19.000 -0.057 0.000 0.805 163 A HN 0.179 nan 8.150 nan 0.000 0.449 164 L N 0.640 121.752 121.223 -0.184 0.000 2.129 164 L HA -0.233 4.107 4.340 0.000 0.000 0.212 164 L C 2.811 179.599 176.870 -0.136 0.000 1.087 164 L CA 1.621 56.330 54.840 -0.220 0.000 0.757 164 L CB -0.781 41.025 42.059 -0.423 0.000 0.896 164 L HN 0.591 nan 8.230 nan 0.000 0.434 165 S N -0.831 114.801 115.700 -0.113 0.000 2.507 165 S HA -0.083 4.387 4.470 0.000 0.000 0.235 165 S C 1.515 176.095 174.600 -0.033 0.000 0.988 165 S CA 0.895 59.056 58.200 -0.064 0.000 0.944 165 S CB -0.365 62.802 63.200 -0.056 0.000 0.762 165 S HN 0.463 nan 8.310 nan 0.000 0.526 166 N N 1.745 120.423 118.700 -0.037 0.000 2.353 166 N HA 0.215 4.955 4.740 0.000 0.000 0.185 166 N C 0.809 176.315 175.510 -0.007 0.000 1.098 166 N CA 0.633 53.672 53.050 -0.018 0.000 0.872 166 N CB 0.146 38.622 38.487 -0.019 0.000 0.970 166 N HN 0.792 nan 8.380 nan 0.000 0.467 167 I N -2.154 118.410 120.570 -0.011 0.000 3.283 167 I HA 0.368 4.538 4.170 0.000 0.000 0.342 167 I C -1.830 174.304 176.117 0.029 0.000 1.510 167 I CA -1.473 59.831 61.300 0.007 0.000 1.006 167 I CB 1.092 39.095 38.000 0.005 0.000 1.596 167 I HN -0.284 nan 8.210 nan 0.000 0.509 168 P HA -0.112 nan 4.420 nan 0.000 0.218 168 P C 0.276 177.679 177.300 0.172 0.000 1.149 168 P CA 1.358 64.534 63.100 0.126 0.000 0.817 168 P CB 0.258 32.055 31.700 0.162 0.000 0.785 169 K N 0.354 120.816 120.400 0.104 0.000 2.166 169 K HA 0.428 4.748 4.320 0.000 0.000 0.245 169 K C -2.396 174.237 176.600 0.056 0.000 0.967 169 K CA -2.771 53.568 56.287 0.087 0.000 0.863 169 K CB 0.655 33.179 32.500 0.040 0.000 1.107 169 K HN -0.040 nan 8.250 nan 0.000 0.436 170 P HA -0.075 nan 4.420 nan 0.000 0.270 170 P C -0.843 176.462 177.300 0.008 0.000 1.223 170 P CA 0.400 63.507 63.100 0.012 0.000 0.785 170 P CB 0.348 32.035 31.700 -0.021 0.000 0.923 171 E N -2.245 117.959 120.200 0.007 0.000 3.286 171 E HA -0.197 4.153 4.350 0.000 0.000 0.292 171 E C -0.207 176.403 176.600 0.016 0.000 0.928 171 E CA 0.441 56.847 56.400 0.011 0.000 0.982 171 E CB -1.984 27.719 29.700 0.005 0.000 1.500 171 E HN 0.542 nan 8.360 nan 0.000 0.441 172 M N 0.734 120.346 119.600 0.021 0.000 2.436 172 M HA 0.475 4.955 4.480 0.000 0.000 0.331 172 M C -0.044 176.271 176.300 0.025 0.000 1.135 172 M CA -0.527 54.786 55.300 0.021 0.000 0.987 172 M CB 2.137 34.750 32.600 0.021 0.000 1.687 172 M HN 0.062 nan 8.290 nan 0.000 0.445 173 S N 1.109 116.822 115.700 0.022 0.000 2.627 173 S HA 0.845 5.315 4.470 0.000 0.000 0.283 173 S C -1.017 173.594 174.600 0.018 0.000 1.127 173 S CA -0.405 57.810 58.200 0.025 0.000 0.863 173 S CB 2.541 65.760 63.200 0.030 0.000 1.121 173 S HN 0.826 nan 8.310 nan 0.000 0.479 174 T N 0.681 115.247 114.554 0.020 0.000 2.769 174 T HA 0.599 4.949 4.350 0.000 0.000 0.306 174 T C -1.640 173.073 174.700 0.022 0.000 1.400 174 T CA -0.329 61.779 62.100 0.013 0.000 1.007 174 T CB 1.569 70.437 68.868 0.001 0.000 1.392 174 T HN 0.699 nan 8.240 nan 0.000 0.500 175 T N 2.866 117.429 114.554 0.014 0.000 2.797 175 T HA 0.578 4.928 4.350 0.000 0.000 0.279 175 T C 0.005 174.716 174.700 0.018 0.000 0.991 175 T CA -0.491 61.622 62.100 0.022 0.000 0.979 175 T CB 0.902 69.773 68.868 0.006 0.000 0.943 175 T HN 0.478 nan 8.240 nan 0.000 0.444 176 M N 2.336 121.961 119.600 0.040 0.000 2.255 176 M HA 0.527 5.007 4.480 0.000 0.000 0.336 176 M C 0.813 177.120 176.300 0.012 0.000 1.135 176 M CA -0.657 54.663 55.300 0.033 0.000 1.145 176 M CB 0.702 33.351 32.600 0.081 0.000 1.473 176 M HN 0.707 nan 8.290 nan 0.000 0.462 177 A N 1.679 124.499 122.820 -0.001 0.000 2.520 177 A HA 0.076 4.396 4.320 0.000 0.000 0.235 177 A C 0.146 177.721 177.584 -0.015 0.000 1.065 177 A CA -0.384 51.645 52.037 -0.014 0.000 0.764 177 A CB 0.027 19.018 19.000 -0.015 0.000 1.002 177 A HN 0.764 nan 8.150 nan 0.000 0.502 178 E N 0.581 120.756 120.200 -0.041 0.000 2.975 178 E HA 0.071 4.421 4.350 0.000 0.000 0.269 178 E C 0.340 176.927 176.600 -0.023 0.000 0.905 178 E CA 1.535 57.898 56.400 -0.061 0.000 0.967 178 E CB -0.094 29.570 29.700 -0.060 0.000 0.925 178 E HN 0.877 nan 8.360 nan 0.000 0.507 179 S N 0.656 116.349 115.700 -0.010 0.000 2.595 179 S HA 0.458 4.928 4.470 0.000 0.000 0.270 179 S C -0.651 174.032 174.600 0.138 0.000 1.145 179 S CA -0.691 57.543 58.200 0.057 0.000 0.825 179 S CB 1.500 64.751 63.200 0.087 0.000 1.107 179 S HN 0.460 nan 8.310 nan 0.000 0.461 180 S N 0.863 116.634 115.700 0.118 0.000 2.664 180 S HA 0.649 5.119 4.470 0.000 0.000 0.304 180 S C 1.030 175.681 174.600 0.085 0.000 1.099 180 S CA -1.143 57.153 58.200 0.161 0.000 1.003 180 S CB 0.685 63.927 63.200 0.070 0.000 1.092 180 S HN 0.756 nan 8.310 nan 0.000 0.525 181 L N 0.426 121.660 121.223 0.018 0.000 2.093 181 L HA -0.059 4.281 4.340 0.000 0.000 0.208 181 L C 2.109 178.888 176.870 -0.151 0.000 1.085 181 L CA 0.687 55.396 54.840 -0.219 0.000 0.755 181 L CB -0.687 41.052 42.059 -0.534 0.000 0.904 181 L HN 0.557 nan 8.230 nan 0.000 0.435 182 L N 0.027 121.222 121.223 -0.046 0.000 2.127 182 L HA -0.237 4.103 4.340 0.000 0.000 0.211 182 L C 2.159 178.964 176.870 -0.108 0.000 1.089 182 L CA 1.667 56.456 54.840 -0.086 0.000 0.757 182 L CB -1.081 40.950 42.059 -0.047 0.000 0.899 182 L HN 0.257 nan 8.230 nan 0.000 0.434 183 D N -0.680 119.673 120.400 -0.079 0.000 2.228 183 D HA -0.176 4.464 4.640 0.000 0.000 0.203 183 D C 2.136 178.372 176.300 -0.107 0.000 0.988 183 D CA 1.052 55.010 54.000 -0.070 0.000 0.864 183 D CB 0.042 40.808 40.800 -0.057 0.000 0.928 183 D HN 0.340 nan 8.370 nan 0.000 0.469 184 L N -0.361 120.733 121.223 -0.215 0.000 2.567 184 L HA 0.161 4.501 4.340 0.000 0.000 0.225 184 L C 0.845 177.647 176.870 -0.113 0.000 1.119 184 L CA 0.077 54.736 54.840 -0.301 0.000 0.871 184 L CB 0.171 41.889 42.059 -0.567 0.000 1.036 184 L HN -0.113 nan 8.230 nan 0.000 0.459 185 L N -1.291 119.805 121.223 -0.211 0.000 2.303 185 L HA 0.429 4.769 4.340 0.000 0.000 0.266 185 L C -1.776 174.970 176.870 -0.206 0.000 1.011 185 L CA -1.929 52.694 54.840 -0.360 0.000 0.818 185 L CB 1.268 43.000 42.059 -0.545 0.000 1.326 185 L HN -0.233 nan 8.230 nan 0.000 0.435 186 P HA -0.057 nan 4.420 nan 0.000 0.239 186 P C 0.462 177.691 177.300 -0.119 0.000 1.302 186 P CA 0.065 63.109 63.100 -0.093 0.000 0.676 186 P CB 0.072 31.748 31.700 -0.039 0.000 1.093 187 E N -0.564 119.637 120.200 0.001 0.000 2.998 187 E HA -0.308 4.042 4.350 0.000 0.000 0.296 187 E C -0.031 176.593 176.600 0.040 0.000 1.155 187 E CA 1.693 58.107 56.400 0.024 0.000 1.131 187 E CB -2.042 27.671 29.700 0.022 0.000 1.113 187 E HN 0.516 nan 8.360 nan 0.000 0.330 188 K N 1.276 121.698 120.400 0.036 0.000 2.751 188 K HA 0.266 4.586 4.320 0.000 0.000 0.252 188 K C 0.535 177.195 176.600 0.100 0.000 1.277 188 K CA 0.120 56.449 56.287 0.070 0.000 1.226 188 K CB 0.305 32.837 32.500 0.053 0.000 1.658 188 K HN 0.162 nan 8.250 nan 0.000 0.303 189 R N -0.678 119.950 120.500 0.214 0.000 3.928 189 R HA -0.209 4.131 4.340 0.000 0.000 0.417 189 R C -0.334 175.989 176.300 0.037 0.000 0.647 189 R CA 1.530 57.710 56.100 0.133 0.000 1.610 189 R CB -1.354 28.907 30.300 -0.065 0.000 2.164 189 R HN 0.570 nan 8.270 nan 0.000 0.406 190 H N -0.111 119.030 119.070 0.119 0.000 2.652 190 H HA 0.396 4.952 4.556 0.000 0.000 0.298 190 H C -0.428 174.893 175.328 -0.012 0.000 1.076 190 H CA 0.067 56.069 56.048 -0.076 0.000 1.360 190 H CB 0.508 30.215 29.762 -0.093 0.000 1.421 190 H HN 0.194 nan 8.280 nan 0.000 0.464 191 Y N 1.027 121.222 120.300 -0.175 0.000 2.597 191 Y HA 0.526 5.076 4.550 0.000 0.000 0.340 191 Y C -1.765 173.781 175.900 -0.590 0.000 1.097 191 Y CA -1.829 56.055 58.100 -0.359 0.000 1.037 191 Y CB 0.656 38.900 38.460 -0.361 0.000 1.305 191 Y HN 0.216 nan 8.280 nan 0.000 0.463 192 F N 1.489 121.503 119.950 0.107 0.000 2.399 192 F HA 0.790 5.317 4.527 0.000 0.000 0.328 192 F C 0.204 176.102 175.800 0.164 0.000 1.084 192 F CA -0.590 57.464 58.000 0.091 0.000 1.053 192 F CB 1.614 40.638 39.000 0.039 0.000 1.209 192 F HN 0.559 nan 8.300 nan 0.000 0.502 193 R N 2.121 122.844 120.500 0.371 0.000 2.621 193 R HA 0.612 4.952 4.340 0.000 0.000 0.284 193 R C -2.057 174.457 176.300 0.356 0.000 0.998 193 R CA -0.852 55.422 56.100 0.290 0.000 0.895 193 R CB 1.078 31.511 30.300 0.221 0.000 1.195 193 R HN 0.665 nan 8.270 nan 0.000 0.450 194 Y N 1.129 121.512 120.300 0.139 0.000 2.689 194 Y HA 0.553 5.103 4.550 0.000 0.000 0.333 194 Y C -1.964 174.038 175.900 0.170 0.000 1.208 194 Y CA -1.452 56.722 58.100 0.124 0.000 1.055 194 Y CB 1.096 39.611 38.460 0.092 0.000 1.304 194 Y HN 0.386 nan 8.280 nan 0.000 0.455 195 L N 2.248 123.530 121.223 0.098 0.000 2.307 195 L HA 0.843 5.183 4.340 0.000 0.000 0.282 195 L C 0.414 177.351 176.870 0.112 0.000 1.051 195 L CA 0.065 54.924 54.840 0.032 0.000 0.804 195 L CB 1.121 43.230 42.059 0.083 0.000 1.197 195 L HN 1.093 nan 8.230 nan 0.000 0.431 196 G N 1.300 110.175 108.800 0.124 0.000 2.694 196 G HA2 0.521 4.481 3.960 0.000 0.000 0.246 196 G HA3 0.521 4.481 3.960 0.000 0.000 0.246 196 G C -1.324 173.744 174.900 0.279 0.000 1.205 196 G CA 0.165 45.427 45.100 0.271 0.000 0.891 196 G HN 0.596 nan 8.290 nan 0.000 0.515 197 S N -1.135 114.799 115.700 0.388 0.000 2.671 197 S HA 0.768 5.238 4.470 0.000 0.000 0.299 197 S C -0.275 174.557 174.600 0.385 0.000 1.116 197 S CA -0.752 57.612 58.200 0.273 0.000 0.912 197 S CB 1.363 64.667 63.200 0.175 0.000 1.130 197 S HN 0.652 nan 8.310 nan 0.000 0.501 198 L N 1.387 122.732 121.223 0.205 0.000 2.467 198 L HA 0.256 4.596 4.340 0.000 0.000 0.270 198 L C 1.665 178.667 176.870 0.220 0.000 1.205 198 L CA -0.042 54.919 54.840 0.202 0.000 0.828 198 L CB 0.555 42.646 42.059 0.054 0.000 1.101 198 L HN 1.084 nan 8.230 nan 0.000 0.479 199 T N -3.541 111.174 114.554 0.269 0.000 3.163 199 T HA 0.106 4.456 4.350 0.000 0.000 0.252 199 T C 0.399 175.208 174.700 0.180 0.000 1.056 199 T CA 0.000 62.245 62.100 0.241 0.000 0.947 199 T CB -0.373 68.635 68.868 0.234 0.000 1.016 199 T HN 0.738 nan 8.240 nan 0.000 0.554 200 T N -0.997 113.485 114.554 -0.121 0.000 2.903 200 T HA 0.630 4.980 4.350 0.000 0.000 0.299 200 T C -3.456 170.694 174.700 -0.916 0.000 1.093 200 T CA -2.346 59.264 62.100 -0.817 0.000 1.002 200 T CB 1.737 70.150 68.868 -0.758 0.000 1.127 200 T HN -0.239 nan 8.240 nan 0.000 0.488 201 P HA 0.122 nan 4.420 nan 0.000 0.264 201 P C 1.034 177.978 177.300 -0.593 0.000 1.183 201 P CA -0.060 62.458 63.100 -0.971 0.000 0.763 201 P CB 0.293 31.234 31.700 -1.265 0.000 0.807 202 T N -1.798 112.566 114.554 -0.317 0.000 3.188 202 T HA 0.074 4.424 4.350 0.000 0.000 0.250 202 T C 0.384 174.995 174.700 -0.148 0.000 1.077 202 T CA -0.196 61.768 62.100 -0.226 0.000 0.967 202 T CB -1.317 67.478 68.868 -0.121 0.000 1.006 202 T HN 0.515 nan 8.240 nan 0.000 0.552 203 c N 2.001 120.507 118.600 -0.157 0.000 4.454 203 c HA -0.118 4.452 4.570 0.000 0.000 0.301 203 c C 0.001 174.093 174.090 0.003 0.000 1.366 203 c CA -0.543 55.760 56.329 -0.043 0.000 2.016 203 c CB -2.934 39.588 42.510 0.021 0.000 1.253 203 c HN 0.615 nan 8.230 nan 0.000 0.770 204 D N 1.187 121.580 120.400 -0.010 0.000 2.455 204 D HA 0.189 4.830 4.640 0.000 0.000 0.241 204 D C 0.692 177.014 176.300 0.037 0.000 1.138 204 D CA 0.597 54.601 54.000 0.007 0.000 0.877 204 D CB 0.605 41.401 40.800 -0.006 0.000 1.187 204 D HN 0.570 nan 8.370 nan 0.000 0.451 205 E N 1.751 121.975 120.200 0.041 0.000 1.979 205 E HA 0.055 4.405 4.350 0.000 0.000 0.285 205 E C 0.515 177.141 176.600 0.043 0.000 1.188 205 E CA -0.099 56.337 56.400 0.060 0.000 1.214 205 E CB 0.119 29.857 29.700 0.063 0.000 1.210 205 E HN 0.382 nan 8.360 nan 0.000 0.477 206 K N -0.759 119.659 120.400 0.031 0.000 2.589 206 K HA 0.213 4.533 4.320 0.000 0.000 0.198 206 K C -0.312 176.273 176.600 -0.025 0.000 1.114 206 K CA -0.289 56.004 56.287 0.010 0.000 1.070 206 K CB 0.811 33.315 32.500 0.006 0.000 0.860 206 K HN -0.038 nan 8.250 nan 0.000 0.536 207 V N 1.798 121.680 119.914 -0.054 0.000 2.459 207 V HA 0.246 4.366 4.120 0.000 0.000 0.295 207 V C -0.391 175.566 176.094 -0.227 0.000 1.029 207 V CA -1.078 61.087 62.300 -0.224 0.000 0.874 207 V CB 1.839 33.384 31.823 -0.464 0.000 0.985 207 V HN 0.165 nan 8.190 nan 0.000 0.438 208 V N 6.043 125.800 119.914 -0.262 0.000 2.385 208 V HA 0.421 4.542 4.120 0.000 0.000 0.269 208 V C -0.821 175.027 176.094 -0.410 0.000 1.043 208 V CA -0.341 61.808 62.300 -0.251 0.000 0.906 208 V CB 0.518 32.234 31.823 -0.179 0.000 0.995 208 V HN 0.872 nan 8.190 nan 0.000 0.467 209 W N 4.387 125.447 121.300 -0.399 0.000 2.376 209 W HA 0.610 5.270 4.660 0.000 0.000 0.322 209 W C 0.311 176.636 176.519 -0.324 0.000 1.160 209 W CA -0.259 56.827 57.345 -0.432 0.000 1.218 209 W CB 1.901 30.896 29.460 -0.775 0.000 1.205 209 W HN 0.465 nan 8.180 nan 0.000 0.559 210 T N 2.786 117.285 114.554 -0.091 0.000 2.848 210 T HA 0.485 4.835 4.350 0.000 0.000 0.285 210 T C -1.086 173.450 174.700 -0.272 0.000 0.995 210 T CA -0.636 61.319 62.100 -0.240 0.000 0.970 210 T CB 1.260 69.775 68.868 -0.587 0.000 0.976 210 T HN 0.049 nan 8.240 nan 0.000 0.441 211 V N 4.101 123.908 119.914 -0.178 0.000 2.409 211 V HA 0.466 4.586 4.120 0.000 0.000 0.291 211 V C -0.576 175.429 176.094 -0.147 0.000 1.020 211 V CA -0.949 61.248 62.300 -0.171 0.000 0.848 211 V CB 0.827 32.617 31.823 -0.055 0.000 0.990 211 V HN 0.821 nan 8.190 nan 0.000 0.430 212 F N 3.704 123.582 119.950 -0.120 0.000 2.456 212 F HA 0.327 4.854 4.527 0.000 0.000 0.358 212 F C 1.603 177.427 175.800 0.040 0.000 1.095 212 F CA -0.010 57.963 58.000 -0.045 0.000 1.216 212 F CB 0.764 39.669 39.000 -0.158 0.000 1.125 212 F HN 0.486 nan 8.300 nan 0.000 0.549 213 R N 1.246 121.888 120.500 0.237 0.000 2.096 213 R HA -0.089 4.251 4.340 0.000 0.000 0.235 213 R C 0.190 176.569 176.300 0.132 0.000 1.127 213 R CA 1.084 57.296 56.100 0.186 0.000 0.968 213 R CB 0.088 30.440 30.300 0.087 0.000 0.861 213 R HN 0.534 nan 8.270 nan 0.000 0.440 214 E N 2.129 122.432 120.200 0.171 0.000 2.194 214 E HA 0.207 4.557 4.350 0.000 0.000 0.284 214 E C -2.243 174.416 176.600 0.098 0.000 1.035 214 E CA -2.098 54.374 56.400 0.119 0.000 0.836 214 E CB 1.658 31.429 29.700 0.118 0.000 1.070 214 E HN 0.311 nan 8.360 nan 0.000 0.401 215 P HA 0.330 nan 4.420 nan 0.000 0.282 215 P C 0.040 177.375 177.300 0.058 0.000 1.259 215 P CA -0.494 62.615 63.100 0.016 0.000 0.826 215 P CB 1.125 32.834 31.700 0.014 0.000 1.064 216 I N 1.262 121.864 120.570 0.053 0.000 2.519 216 I HA 0.123 4.293 4.170 0.000 0.000 0.287 216 I C 1.011 177.119 176.117 -0.015 0.000 1.047 216 I CA -0.086 61.221 61.300 0.010 0.000 1.381 216 I CB 0.300 38.293 38.000 -0.012 0.000 1.417 216 I HN 0.137 nan 8.210 nan 0.000 0.540 217 Q N 5.591 125.371 119.800 -0.033 0.000 2.322 217 Q HA 0.566 4.906 4.340 0.000 0.000 0.265 217 Q C -1.348 174.589 176.000 -0.105 0.000 0.985 217 Q CA -0.909 54.869 55.803 -0.042 0.000 0.849 217 Q CB 2.622 31.357 28.738 -0.005 0.000 1.274 217 Q HN 0.354 nan 8.270 nan 0.000 0.449 218 L N 1.182 122.325 121.223 -0.134 0.000 2.370 218 L HA 0.309 4.649 4.340 0.000 0.000 0.266 218 L C -0.101 176.735 176.870 -0.056 0.000 1.002 218 L CA -0.674 54.073 54.840 -0.155 0.000 0.818 218 L CB 1.519 43.408 42.059 -0.282 0.000 1.325 218 L HN 0.600 nan 8.230 nan 0.000 0.418 219 H N 2.388 121.412 119.070 -0.076 0.000 3.001 219 H HA 0.032 4.588 4.556 0.000 0.000 0.334 219 H C 0.874 176.174 175.328 -0.046 0.000 1.034 219 H CA 0.766 56.787 56.048 -0.045 0.000 1.420 219 H CB 0.972 30.717 29.762 -0.028 0.000 1.405 219 H HN 0.504 nan 8.280 nan 0.000 0.593 220 R N 2.796 123.104 120.500 -0.321 0.000 2.133 220 R HA -0.190 4.150 4.340 0.000 0.000 0.247 220 R C 1.926 178.266 176.300 0.067 0.000 1.151 220 R CA 2.240 58.266 56.100 -0.124 0.000 0.971 220 R CB 0.079 30.267 30.300 -0.185 0.000 0.866 220 R HN 0.751 nan 8.270 nan 0.000 0.447 221 E N -0.083 120.322 120.200 0.341 0.000 2.299 221 E HA -0.134 4.216 4.350 0.000 0.000 0.193 221 E C 1.947 178.614 176.600 0.112 0.000 0.998 221 E CA 0.442 56.967 56.400 0.209 0.000 0.851 221 E CB 0.126 29.942 29.700 0.193 0.000 0.795 221 E HN 0.439 nan 8.360 nan 0.000 0.492 222 Q N 0.576 120.456 119.800 0.133 0.000 2.084 222 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 222 Q C 2.233 178.305 176.000 0.119 0.000 0.978 222 Q CA 1.128 56.980 55.803 0.082 0.000 0.844 222 Q CB -0.084 28.692 28.738 0.064 0.000 0.898 222 Q HN 0.330 nan 8.270 nan 0.000 0.426 223 I N 0.602 121.202 120.570 0.049 0.000 2.142 223 I HA -0.303 3.867 4.170 0.000 0.000 0.240 223 I C 2.102 178.245 176.117 0.043 0.000 1.078 223 I CA 1.185 62.483 61.300 -0.002 0.000 1.343 223 I CB -0.283 37.678 38.000 -0.065 0.000 1.046 223 I HN 0.191 nan 8.210 nan 0.000 0.405 224 L N 0.576 121.818 121.223 0.033 0.000 2.265 224 L HA -0.160 4.180 4.340 0.000 0.000 0.215 224 L C 2.686 179.555 176.870 -0.000 0.000 1.117 224 L CA 0.838 55.691 54.840 0.022 0.000 0.782 224 L CB -0.664 41.409 42.059 0.022 0.000 0.914 224 L HN 0.252 nan 8.230 nan 0.000 0.441 225 A N -0.363 122.453 122.820 -0.008 0.000 2.067 225 A HA -0.127 4.193 4.320 0.000 0.000 0.219 225 A C 1.616 179.059 177.584 -0.235 0.000 1.158 225 A CA 0.869 52.838 52.037 -0.114 0.000 0.661 225 A CB -0.669 18.238 19.000 -0.154 0.000 0.801 225 A HN 0.348 nan 8.150 nan 0.000 0.452 226 F N 0.687 120.400 119.950 -0.396 0.000 2.772 226 F HA -0.006 4.521 4.527 0.000 0.000 0.301 226 F C 1.657 177.241 175.800 -0.359 0.000 1.250 226 F CA 0.717 58.316 58.000 -0.668 0.000 1.441 226 F CB -0.967 37.067 39.000 -1.611 0.000 1.112 226 F HN 0.362 nan 8.300 nan 0.000 0.563 227 Q N -0.238 119.514 119.800 -0.079 0.000 1.997 227 Q HA -0.428 3.912 4.340 0.000 0.000 0.189 227 Q C 1.707 177.620 176.000 -0.145 0.000 1.236 227 Q CA 2.597 58.345 55.803 -0.092 0.000 1.351 227 Q CB -0.618 28.087 28.738 -0.055 0.000 1.503 227 Q HN 0.502 nan 8.270 nan 0.000 0.602 228 K N -0.548 119.751 120.400 -0.169 0.000 2.334 228 K HA 0.202 4.522 4.320 0.000 0.000 0.195 228 K C 0.323 176.827 176.600 -0.160 0.000 1.045 228 K CA 0.148 56.350 56.287 -0.142 0.000 1.004 228 K CB 0.511 32.914 32.500 -0.160 0.000 0.837 228 K HN 0.111 nan 8.250 nan 0.000 0.510 229 L N 0.566 121.641 121.223 -0.246 0.000 2.330 229 L HA 0.432 4.772 4.340 0.000 0.000 0.271 229 L C -0.917 175.745 176.870 -0.347 0.000 1.013 229 L CA -1.129 53.623 54.840 -0.146 0.000 0.816 229 L CB 1.013 43.070 42.059 -0.003 0.000 1.287 229 L HN -0.091 nan 8.230 nan 0.000 0.435 230 Y N -0.726 119.596 120.300 0.036 0.000 2.553 230 Y HA 0.252 4.802 4.550 0.000 0.000 0.347 230 Y C -0.060 175.872 175.900 0.054 0.000 1.019 230 Y CA -0.551 57.584 58.100 0.058 0.000 1.032 230 Y CB 1.574 40.075 38.460 0.068 0.000 1.284 230 Y HN 0.315 nan 8.280 nan 0.000 0.466 231 Y N 0.236 120.650 120.300 0.189 0.000 2.457 231 Y HA -0.047 4.503 4.550 0.000 0.000 0.292 231 Y C 0.333 176.260 175.900 0.044 0.000 1.125 231 Y CA 0.820 58.971 58.100 0.086 0.000 1.254 231 Y CB 0.320 38.820 38.460 0.065 0.000 1.012 231 Y HN 0.507 nan 8.280 nan 0.000 0.555 232 D N -1.150 119.392 120.400 0.237 0.000 2.671 232 D HA 0.193 4.833 4.640 0.000 0.000 0.232 232 D C -0.718 175.620 176.300 0.064 0.000 1.114 232 D CA -0.827 53.240 54.000 0.111 0.000 0.858 232 D CB 1.452 42.302 40.800 0.082 0.000 1.544 232 D HN -0.068 nan 8.370 nan 0.000 0.471 237 Q N 0.260 119.944 119.800 -0.192 0.000 2.435 237 Q HA -0.241 4.099 4.340 0.000 0.000 0.312 237 Q C 0.547 176.369 176.000 -0.296 0.000 1.333 237 Q CA 1.206 56.681 55.803 -0.546 0.000 0.883 237 Q CB -1.942 26.102 28.738 -1.156 0.000 1.170 237 Q HN 0.547 nan 8.270 nan 0.000 0.443 238 T N -5.185 109.370 114.554 0.002 0.000 3.014 238 T HA 0.312 4.662 4.350 0.000 0.000 0.250 238 T C 0.568 175.394 174.700 0.210 0.000 1.060 238 T CA 0.431 62.580 62.100 0.082 0.000 1.040 238 T CB 0.674 69.569 68.868 0.046 0.000 0.971 238 T HN 0.103 nan 8.240 nan 0.000 0.497 239 V N 2.093 122.201 119.914 0.322 0.000 2.447 239 V HA 0.463 4.583 4.120 0.000 0.000 0.292 239 V C -0.096 176.254 176.094 0.428 0.000 1.021 239 V CA -1.064 61.437 62.300 0.334 0.000 0.850 239 V CB 1.469 33.447 31.823 0.259 0.000 1.005 239 V HN 0.295 nan 8.190 nan 0.000 0.426 240 S N 4.947 120.798 115.700 0.252 0.000 2.560 240 S HA 0.245 4.715 4.470 0.000 0.000 0.284 240 S C 0.154 174.793 174.600 0.065 0.000 1.327 240 S CA -0.072 58.102 58.200 -0.044 0.000 1.055 240 S CB 0.383 63.545 63.200 -0.063 0.000 0.868 240 S HN 0.765 nan 8.310 nan 0.000 0.506 241 M N 4.904 124.421 119.600 -0.138 0.000 2.220 241 M HA 0.195 4.675 4.480 0.000 0.000 0.343 241 M C -0.292 175.983 176.300 -0.041 0.000 1.470 241 M CA 0.363 55.408 55.300 -0.425 0.000 1.161 241 M CB -0.621 31.750 32.600 -0.382 0.000 1.737 241 M HN 0.731 nan 8.290 nan 0.000 0.464 242 K N 2.829 123.138 120.400 -0.152 0.000 2.642 242 K HA 0.303 4.623 4.320 0.000 0.000 0.290 242 K C -1.036 175.475 176.600 -0.148 0.000 1.006 242 K CA -0.901 55.290 56.287 -0.160 0.000 0.869 242 K CB 0.772 33.346 32.500 0.123 0.000 1.499 242 K HN 0.473 nan 8.250 nan 0.000 0.403 243 D N 1.112 121.368 120.400 -0.241 0.000 2.772 243 D HA -0.138 4.502 4.640 0.000 0.000 0.233 243 D C -0.720 175.413 176.300 -0.279 0.000 1.143 243 D CA 1.306 55.205 54.000 -0.168 0.000 0.700 243 D CB -1.115 39.665 40.800 -0.033 0.000 1.076 243 D HN 0.713 nan 8.370 nan 0.000 0.430 244 N N -0.256 118.108 118.700 -0.559 0.000 3.254 244 N HA 0.177 4.917 4.740 0.000 0.000 0.308 244 N C -0.499 174.443 175.510 -0.946 0.000 1.281 244 N CA -0.136 52.263 53.050 -1.086 0.000 1.212 244 N CB 0.522 38.547 38.487 -0.769 0.000 1.478 244 N HN 0.020 nan 8.380 nan 0.000 0.548 245 V N 0.605 120.181 119.914 -0.563 0.000 2.531 245 V HA 0.328 4.448 4.120 0.000 0.000 0.301 245 V C 0.420 176.615 176.094 0.168 0.000 1.034 245 V CA -1.041 61.210 62.300 -0.082 0.000 0.865 245 V CB 2.024 33.823 31.823 -0.041 0.000 0.995 245 V HN 0.430 nan 8.190 nan 0.000 0.424 246 R N 6.488 127.162 120.500 0.290 0.000 2.489 246 R HA 0.254 4.594 4.340 0.000 0.000 0.287 246 R C -2.172 174.135 176.300 0.012 0.000 1.053 246 R CA -1.193 55.023 56.100 0.194 0.000 1.036 246 R CB 0.942 31.380 30.300 0.231 0.000 0.966 246 R HN 0.469 nan 8.270 nan 0.000 0.432 247 P HA -0.075 nan 4.420 nan 0.000 0.269 247 P C -0.250 177.001 177.300 -0.082 0.000 1.217 247 P CA 0.106 63.169 63.100 -0.061 0.000 0.783 247 P CB 0.534 32.178 31.700 -0.093 0.000 0.898 248 L N 1.576 122.760 121.223 -0.065 0.000 2.514 248 L HA 0.009 4.349 4.340 0.000 0.000 0.280 248 L C 1.277 178.084 176.870 -0.104 0.000 1.223 248 L CA 0.413 55.192 54.840 -0.102 0.000 0.864 248 L CB -0.217 41.795 42.059 -0.077 0.000 1.118 248 L HN 0.340 nan 8.230 nan 0.000 0.494 249 Q N 2.151 121.878 119.800 -0.123 0.000 2.297 249 Q HA 0.375 4.715 4.340 0.000 0.000 0.269 249 Q C -0.787 175.157 176.000 -0.094 0.000 1.051 249 Q CA -0.908 54.840 55.803 -0.093 0.000 0.869 249 Q CB 1.858 30.548 28.738 -0.079 0.000 1.346 249 Q HN 0.413 nan 8.270 nan 0.000 0.457 250 Q N 1.142 120.901 119.800 -0.069 0.000 2.293 250 Q HA 0.082 4.422 4.340 0.000 0.000 0.251 250 Q C 1.009 176.966 176.000 -0.071 0.000 0.930 250 Q CA -0.273 55.488 55.803 -0.070 0.000 0.893 250 Q CB 1.018 29.726 28.738 -0.050 0.000 1.215 250 Q HN 0.507 nan 8.270 nan 0.000 0.425 251 L N 2.587 123.754 121.223 -0.093 0.000 2.043 251 L HA -0.185 4.155 4.340 0.000 0.000 0.212 251 L C 1.176 178.022 176.870 -0.039 0.000 1.075 251 L CA 2.689 57.474 54.840 -0.091 0.000 0.752 251 L CB -0.979 41.014 42.059 -0.110 0.000 0.891 251 L HN 1.041 nan 8.230 nan 0.000 0.432 252 G N -1.299 107.481 108.800 -0.033 0.000 2.583 252 G HA2 -0.441 3.519 3.960 0.000 0.000 0.292 252 G HA3 -0.441 3.519 3.960 0.000 0.000 0.292 252 G C 0.735 175.632 174.900 -0.006 0.000 1.203 252 G CA 0.535 45.627 45.100 -0.014 0.000 0.987 252 G HN 0.434 nan 8.290 nan 0.000 0.554 253 Q N 0.699 120.504 119.800 0.007 0.000 2.435 253 Q HA 0.074 4.414 4.340 0.000 0.000 0.207 253 Q C 1.597 177.608 176.000 0.018 0.000 0.956 253 Q CA 0.418 56.228 55.803 0.011 0.000 0.917 253 Q CB 0.129 28.876 28.738 0.015 0.000 0.997 253 Q HN 0.485 nan 8.270 nan 0.000 0.497 254 R N 1.075 121.591 120.500 0.026 0.000 2.707 254 R HA 0.166 4.506 4.340 0.000 0.000 0.270 254 R C 0.437 176.753 176.300 0.026 0.000 1.083 254 R CA 0.455 56.582 56.100 0.045 0.000 1.182 254 R CB 0.503 30.850 30.300 0.079 0.000 1.084 254 R HN -0.002 nan 8.270 nan 0.000 0.528 255 T N -2.200 112.383 114.554 0.047 0.000 2.924 255 T HA 0.512 4.862 4.350 0.000 0.000 0.291 255 T C -0.518 174.218 174.700 0.061 0.000 1.045 255 T CA -0.830 61.290 62.100 0.032 0.000 1.015 255 T CB 1.617 70.505 68.868 0.033 0.000 1.103 255 T HN 0.162 nan 8.240 nan 0.000 0.496 256 V N 3.953 123.887 119.914 0.034 0.000 2.483 256 V HA 0.611 4.731 4.120 0.000 0.000 0.295 256 V C 0.372 176.534 176.094 0.112 0.000 1.035 256 V CA -0.890 61.459 62.300 0.083 0.000 0.896 256 V CB 1.046 32.864 31.823 -0.009 0.000 0.986 256 V HN 0.965 nan 8.190 nan 0.000 0.447 257 I N 2.010 122.673 120.570 0.155 0.000 3.023 257 I HA 0.851 5.021 4.170 0.000 0.000 0.312 257 I C -0.664 175.542 176.117 0.148 0.000 1.056 257 I CA -1.053 60.321 61.300 0.123 0.000 1.033 257 I CB 2.337 40.379 38.000 0.069 0.000 1.233 257 I HN 0.720 nan 8.210 nan 0.000 0.462 258 K N 1.107 121.528 120.400 0.034 0.000 2.477 258 K HA 0.567 4.887 4.320 0.000 0.000 0.255 258 K C -0.644 175.783 176.600 -0.287 0.000 0.952 258 K CA -0.640 55.558 56.287 -0.147 0.000 0.826 258 K CB 1.932 34.332 32.500 -0.166 0.000 1.331 258 K HN 0.836 nan 8.250 nan 0.000 0.437 259 S N 0.000 115.349 115.700 -0.585 0.000 2.498 259 S HA 0.000 4.470 4.470 0.000 0.000 0.327 259 S CA 0.000 57.848 58.200 -0.587 0.000 1.107 259 S CB 0.000 62.554 63.200 -1.076 0.000 0.593 259 S HN 0.000 nan 8.310 nan 0.000 0.517