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 3fw3_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 0.000 176.479 176.519 -0.067 0.000 1.175 5 W CA 0.000 57.276 57.345 -0.116 0.000 1.226 5 W CB 0.000 29.175 29.460 -0.475 0.000 1.126 6 C N -0.237 119.250 119.300 0.311 0.000 3.318 6 C HA 0.777 5.239 4.460 0.005 0.000 0.322 6 C C -0.703 174.451 174.990 0.274 0.000 1.398 6 C CA -0.919 58.136 59.018 0.062 0.000 1.339 6 C CB 1.264 28.985 27.740 -0.032 0.000 1.668 6 C HN 0.675 nan 8.230 nan 0.000 0.462 7 Y N 1.047 121.509 120.300 0.271 0.000 2.298 7 Y HA 0.323 4.866 4.550 -0.012 0.000 0.329 7 Y C 1.848 177.774 175.900 0.044 0.000 1.293 7 Y CA 0.274 58.498 58.100 0.207 0.000 1.388 7 Y CB 0.546 39.111 38.460 0.175 0.000 1.309 7 Y HN 0.794 nan 8.280 nan 0.000 0.544 8 E N 0.361 120.673 120.200 0.188 0.000 2.070 8 E HA -0.227 4.126 4.350 0.005 0.000 0.197 8 E C 2.048 178.680 176.600 0.054 0.000 1.004 8 E CA 1.779 58.220 56.400 0.068 0.000 0.805 8 E CB -0.224 29.494 29.700 0.031 0.000 0.744 8 E HN 0.534 nan 8.360 nan 0.000 0.451 9 V N 0.723 120.680 119.914 0.072 0.000 2.469 9 V HA -0.322 3.801 4.120 0.005 0.000 0.251 9 V C 1.727 177.816 176.094 -0.008 0.000 1.064 9 V CA 1.831 64.158 62.300 0.045 0.000 1.066 9 V CB -0.131 31.741 31.823 0.083 0.000 0.667 9 V HN 0.279 nan 8.190 nan 0.000 0.461 10 Q N -0.580 119.166 119.800 -0.090 0.000 1.755 10 Q HA 0.042 4.385 4.340 0.005 0.000 0.320 10 Q C 0.520 176.480 176.000 -0.067 0.000 0.959 10 Q CA 0.288 55.986 55.803 -0.176 0.000 0.889 10 Q CB -0.330 28.204 28.738 -0.341 0.000 0.920 10 Q HN 0.407 nan 8.270 nan 0.000 0.421 11 L N 2.441 123.758 121.223 0.157 0.000 2.906 11 L HA -0.126 4.217 4.340 0.005 0.000 0.292 11 L C -0.120 176.953 176.870 0.338 0.000 1.130 11 L CA 0.441 55.422 54.840 0.235 0.000 0.940 11 L CB -0.540 41.693 42.059 0.290 0.000 1.336 11 L HN 0.132 nan 8.230 nan 0.000 0.469 12 V N 3.834 123.846 119.914 0.163 0.000 3.003 12 V HA 0.273 4.396 4.120 0.005 0.000 0.305 12 V C -1.473 174.445 176.094 -0.293 0.000 1.078 12 V CA -1.213 61.109 62.300 0.037 0.000 1.083 12 V CB 0.281 32.090 31.823 -0.023 0.000 1.039 12 V HN 0.630 nan 8.190 nan 0.000 0.481 13 P HA -0.168 nan 4.420 nan 0.000 0.216 13 P C 1.663 178.431 177.300 -0.886 0.000 1.154 13 P CA 2.209 64.319 63.100 -1.649 0.000 0.865 13 P CB -0.197 30.812 31.700 -1.152 0.000 0.789 14 V N -3.562 116.093 119.914 -0.431 0.000 2.913 14 V HA -0.032 4.090 4.120 0.005 0.000 0.260 14 V C 1.368 177.386 176.094 -0.126 0.000 1.098 14 V CA 1.566 63.727 62.300 -0.231 0.000 1.121 14 V CB -1.049 30.686 31.823 -0.146 0.000 0.714 14 V HN 0.003 nan 8.190 nan 0.000 0.487 15 K N -0.923 119.419 120.400 -0.097 0.000 2.399 15 K HA 0.183 4.506 4.320 0.005 0.000 0.204 15 K C 0.246 176.941 176.600 0.159 0.000 1.023 15 K CA -0.484 55.819 56.287 0.027 0.000 1.127 15 K CB -0.003 32.525 32.500 0.046 0.000 0.856 15 K HN 0.544 nan 8.250 nan 0.000 0.514 21 G N 0.560 109.361 108.800 0.001 0.000 2.634 21 G HA2 -0.324 3.639 3.960 0.005 0.000 0.309 21 G HA3 -0.324 3.639 3.960 0.005 0.000 0.309 21 G C 0.730 175.630 174.900 0.001 0.000 1.265 21 G CA 0.916 46.006 45.100 -0.016 0.000 0.998 21 G HN 1.208 nan 8.290 nan 0.000 0.551 22 N N 0.207 118.904 118.700 -0.006 0.000 2.383 22 N HA 0.041 4.784 4.740 0.005 0.000 0.192 22 N C 1.687 177.217 175.510 0.033 0.000 1.141 22 N CA 0.955 54.012 53.050 0.013 0.000 0.851 22 N CB -0.176 38.316 38.487 0.009 0.000 0.976 22 N HN 0.478 nan 8.380 nan 0.000 0.465 23 c N 0.578 119.206 118.600 0.048 0.000 2.456 23 c HA 0.061 4.634 4.570 0.005 0.000 0.279 23 c C 1.877 176.015 174.090 0.080 0.000 1.427 23 c CA 0.230 56.619 56.329 0.099 0.000 1.778 23 c CB -0.414 42.219 42.510 0.206 0.000 1.842 23 c HN 0.382 nan 8.230 nan 0.000 0.531 24 Q N 0.974 120.807 119.800 0.056 0.000 2.246 24 Q HA 0.196 4.539 4.340 0.005 0.000 0.202 24 Q C 0.703 176.719 176.000 0.027 0.000 0.883 24 Q CA 0.355 56.178 55.803 0.034 0.000 0.952 24 Q CB 0.100 28.856 28.738 0.030 0.000 1.078 24 Q HN 0.692 nan 8.270 nan 0.000 0.493 25 K N 0.181 120.601 120.400 0.033 0.000 2.731 25 K HA 0.082 4.405 4.320 0.005 0.000 0.284 25 K C 0.612 177.230 176.600 0.030 0.000 1.027 25 K CA -0.453 55.852 56.287 0.030 0.000 1.040 25 K CB 0.452 32.972 32.500 0.033 0.000 1.334 25 K HN -0.214 nan 8.250 nan 0.000 0.498 26 D N 0.044 120.464 120.400 0.033 0.000 2.417 26 D HA 0.064 4.707 4.640 0.005 0.000 0.207 26 D C -0.095 176.231 176.300 0.045 0.000 1.075 26 D CA 0.482 54.501 54.000 0.031 0.000 0.851 26 D CB 0.540 41.357 40.800 0.028 0.000 0.976 26 D HN 0.213 nan 8.370 nan 0.000 0.505 27 R N 0.748 121.287 120.500 0.065 0.000 2.886 27 R HA 0.247 4.590 4.340 0.005 0.000 0.306 27 R C -0.189 176.188 176.300 0.129 0.000 1.300 27 R CA -0.393 55.766 56.100 0.098 0.000 1.441 27 R CB 1.021 31.381 30.300 0.099 0.000 1.328 27 R HN -0.041 nan 8.270 nan 0.000 0.629 28 Q N 0.126 119.989 119.800 0.104 0.000 2.193 28 Q HA 0.489 4.831 4.340 0.005 0.000 0.246 28 Q C -0.252 175.817 176.000 0.114 0.000 0.959 28 Q CA -0.296 55.571 55.803 0.107 0.000 0.904 28 Q CB 2.280 31.056 28.738 0.063 0.000 1.238 28 Q HN 0.116 nan 8.270 nan 0.000 0.469 29 S N 1.370 117.125 115.700 0.092 0.000 2.568 29 S HA 0.662 5.134 4.470 0.005 0.000 0.293 29 S C -2.433 172.088 174.600 -0.131 0.000 1.089 29 S CA -1.099 57.079 58.200 -0.037 0.000 0.945 29 S CB 2.185 65.337 63.200 -0.080 0.000 1.077 29 S HN 0.423 nan 8.310 nan 0.000 0.485 30 P HA 0.580 nan 4.420 nan 0.000 0.281 30 P C -0.961 176.116 177.300 -0.371 0.000 1.281 30 P CA -0.642 62.059 63.100 -0.665 0.000 0.811 30 P CB 0.529 31.644 31.700 -0.975 0.000 1.154 31 I N -3.627 116.746 120.570 -0.328 0.000 3.074 31 I HA 0.598 4.771 4.170 0.005 0.000 0.310 31 I C -0.748 175.257 176.117 -0.187 0.000 1.153 31 I CA -1.368 59.787 61.300 -0.241 0.000 0.993 31 I CB 2.110 39.886 38.000 -0.372 0.000 1.237 31 I HN 0.067 nan 8.210 nan 0.000 0.443 32 N N 2.802 121.391 118.700 -0.185 0.000 2.472 32 N HA 0.473 5.216 4.740 0.005 0.000 0.277 32 N C -1.236 174.144 175.510 -0.216 0.000 1.081 32 N CA -0.335 52.613 53.050 -0.170 0.000 0.973 32 N CB 0.843 39.258 38.487 -0.121 0.000 1.105 32 N HN 0.629 nan 8.380 nan 0.000 0.470 33 I N 3.506 123.925 120.570 -0.253 0.000 2.307 33 I HA 0.188 4.360 4.170 0.005 0.000 0.289 33 I C -0.369 175.569 176.117 -0.298 0.000 1.021 33 I CA -1.042 60.053 61.300 -0.341 0.000 1.224 33 I CB 1.328 39.003 38.000 -0.542 0.000 1.376 33 I HN 0.230 nan 8.210 nan 0.000 0.470 34 V N 6.151 125.935 119.914 -0.217 0.000 2.372 34 V HA -0.001 4.122 4.120 0.005 0.000 0.261 34 V C 1.476 177.483 176.094 -0.146 0.000 1.055 34 V CA 0.049 62.259 62.300 -0.149 0.000 0.930 34 V CB 0.630 32.395 31.823 -0.097 0.000 1.031 34 V HN 0.942 nan 8.190 nan 0.000 0.479 35 T N 0.947 115.415 114.554 -0.143 0.000 2.821 35 T HA -0.197 4.155 4.350 0.005 0.000 0.267 35 T C 1.847 176.580 174.700 0.054 0.000 1.046 35 T CA 1.655 63.720 62.100 -0.057 0.000 1.139 35 T CB -0.460 68.428 68.868 0.034 0.000 0.871 35 T HN 0.729 nan 8.240 nan 0.000 0.454 36 T N -0.246 114.319 114.554 0.019 0.000 3.007 36 T HA 0.107 4.460 4.350 0.005 0.000 0.270 36 T C 1.786 176.496 174.700 0.017 0.000 1.107 36 T CA 0.648 62.763 62.100 0.025 0.000 1.118 36 T CB -0.362 68.512 68.868 0.010 0.000 0.889 36 T HN 0.430 nan 8.240 nan 0.000 0.506 37 K N 1.057 121.456 120.400 -0.001 0.000 2.400 37 K HA 0.426 4.749 4.320 0.005 0.000 0.194 37 K C 0.811 177.418 176.600 0.011 0.000 1.033 37 K CA 0.048 56.332 56.287 -0.005 0.000 1.021 37 K CB 0.235 32.719 32.500 -0.027 0.000 0.808 37 K HN 0.422 nan 8.250 nan 0.000 0.505 38 A N 2.253 125.096 122.820 0.039 0.000 2.354 38 A HA 0.172 4.495 4.320 0.005 0.000 0.281 38 A C -0.386 177.243 177.584 0.075 0.000 1.174 38 A CA -0.280 51.807 52.037 0.083 0.000 0.828 38 A CB 0.247 19.365 19.000 0.197 0.000 1.099 38 A HN 0.050 nan 8.150 nan 0.000 0.516 39 K N 2.057 122.486 120.400 0.048 0.000 2.205 39 K HA 0.347 4.670 4.320 0.005 0.000 0.279 39 K C -0.455 176.149 176.600 0.007 0.000 1.027 39 K CA -0.560 55.741 56.287 0.024 0.000 0.932 39 K CB 1.526 34.035 32.500 0.014 0.000 1.032 39 K HN 0.451 nan 8.250 nan 0.000 0.466 40 V N 2.861 122.768 119.914 -0.013 0.000 2.585 40 V HA -0.061 4.062 4.120 0.005 0.000 0.296 40 V C 0.290 176.353 176.094 -0.051 0.000 1.035 40 V CA 0.313 62.583 62.300 -0.050 0.000 1.084 40 V CB 0.473 32.265 31.823 -0.051 0.000 0.953 40 V HN 0.716 nan 8.190 nan 0.000 0.483 41 D N 3.836 124.190 120.400 -0.076 0.000 2.481 41 D HA 0.216 4.859 4.640 0.005 0.000 0.246 41 D C 0.681 176.928 176.300 -0.088 0.000 1.109 41 D CA -0.584 53.378 54.000 -0.064 0.000 0.845 41 D CB 2.054 42.824 40.800 -0.049 0.000 1.160 41 D HN 0.205 nan 8.370 nan 0.000 0.534 42 K N 2.176 122.534 120.400 -0.069 0.000 2.362 42 K HA 0.009 4.332 4.320 0.005 0.000 0.200 42 K C 1.610 178.165 176.600 -0.074 0.000 1.046 42 K CA 0.716 56.958 56.287 -0.074 0.000 0.952 42 K CB -0.055 32.413 32.500 -0.052 0.000 0.753 42 K HN 0.459 nan 8.250 nan 0.000 0.466 43 K N 0.211 120.572 120.400 -0.065 0.000 2.486 43 K HA 0.130 4.453 4.320 0.005 0.000 0.194 43 K C 0.401 176.954 176.600 -0.079 0.000 1.033 43 K CA 0.382 56.633 56.287 -0.060 0.000 1.004 43 K CB -0.049 32.425 32.500 -0.043 0.000 0.798 43 K HN 0.251 nan 8.250 nan 0.000 0.495 44 L N 2.022 123.183 121.223 -0.103 0.000 2.387 44 L HA 0.129 4.472 4.340 0.005 0.000 0.267 44 L C 0.821 177.613 176.870 -0.130 0.000 1.197 44 L CA -0.725 54.051 54.840 -0.106 0.000 1.070 44 L CB 0.220 42.173 42.059 -0.176 0.000 1.349 44 L HN 0.067 nan 8.230 nan 0.000 0.422 45 G N 2.207 110.934 108.800 -0.122 0.000 2.543 45 G HA2 0.306 4.269 3.960 0.005 0.000 0.290 45 G HA3 0.306 4.269 3.960 0.005 0.000 0.290 45 G C -0.028 174.769 174.900 -0.171 0.000 1.310 45 G CA -0.795 44.225 45.100 -0.133 0.000 1.025 45 G HN 0.649 nan 8.290 nan 0.000 0.502 46 R N -1.139 119.229 120.500 -0.220 0.000 2.698 46 R HA 0.087 4.429 4.340 0.005 0.000 0.266 46 R C -1.021 174.910 176.300 -0.614 0.000 1.026 46 R CA -0.087 55.822 56.100 -0.318 0.000 1.102 46 R CB 0.172 30.220 30.300 -0.419 0.000 0.978 46 R HN 0.198 nan 8.270 nan 0.000 0.436 47 F N 1.579 121.265 119.950 -0.439 0.000 2.418 47 F HA 0.269 4.800 4.527 0.005 0.000 0.341 47 F C 0.020 175.296 175.800 -0.874 0.000 1.120 47 F CA -0.005 57.614 58.000 -0.634 0.000 1.232 47 F CB 0.653 39.265 39.000 -0.648 0.000 1.175 47 F HN 0.339 nan 8.300 nan 0.000 0.569 48 F N 2.798 122.594 119.950 -0.256 0.000 2.493 48 F HA 0.500 5.030 4.527 0.005 0.000 0.329 48 F C -0.525 175.054 175.800 -0.369 0.000 1.126 48 F CA -1.008 56.888 58.000 -0.173 0.000 0.937 48 F CB 0.946 39.908 39.000 -0.063 0.000 1.146 48 F HN 0.190 nan 8.300 nan 0.000 0.442 49 F N -0.323 119.699 119.950 0.119 0.000 2.544 49 F HA 0.544 5.074 4.527 0.004 0.000 0.378 49 F C 1.622 177.504 175.800 0.137 0.000 1.112 49 F CA -0.615 57.367 58.000 -0.029 0.000 1.115 49 F CB 0.311 39.112 39.000 -0.331 0.000 1.436 49 F HN 0.610 nan 8.300 nan 0.000 0.496 50 G N -0.530 108.454 108.800 0.308 0.000 2.418 50 G HA2 -0.386 3.577 3.960 0.005 0.000 0.320 50 G HA3 -0.386 3.577 3.960 0.005 0.000 0.320 50 G C 0.899 175.974 174.900 0.292 0.000 1.013 50 G CA 1.515 46.771 45.100 0.260 0.000 0.687 50 G HN 0.598 nan 8.290 nan 0.000 0.550 51 Y N 0.771 121.183 120.300 0.187 0.000 2.457 51 Y HA 0.036 4.588 4.550 0.004 0.000 0.292 51 Y C 2.485 178.430 175.900 0.075 0.000 1.125 51 Y CA 1.219 59.398 58.100 0.132 0.000 1.254 51 Y CB 0.136 38.637 38.460 0.067 0.000 1.012 51 Y HN 0.484 nan 8.280 nan 0.000 0.555 52 D N -0.134 120.393 120.400 0.212 0.000 2.333 52 D HA -0.058 4.585 4.640 0.005 0.000 0.208 52 D C 0.535 176.883 176.300 0.081 0.000 0.984 52 D CA 0.196 54.267 54.000 0.117 0.000 0.873 52 D CB -0.236 40.624 40.800 0.101 0.000 0.935 52 D HN 0.091 nan 8.370 nan 0.000 0.521 53 K N 1.331 121.783 120.400 0.085 0.000 2.322 53 K HA 0.060 4.383 4.320 0.005 0.000 0.283 53 K C -0.000 176.590 176.600 -0.015 0.000 1.042 53 K CA -0.533 55.769 56.287 0.026 0.000 0.958 53 K CB 0.637 33.144 32.500 0.012 0.000 0.984 53 K HN -0.303 nan 8.250 nan 0.000 0.473 54 K N 4.008 124.376 120.400 -0.054 0.000 2.379 54 K HA 0.080 4.402 4.320 0.005 0.000 0.284 54 K C -0.249 176.202 176.600 -0.247 0.000 1.044 54 K CA 0.033 56.256 56.287 -0.105 0.000 0.974 54 K CB 0.924 33.377 32.500 -0.079 0.000 0.962 54 K HN 0.617 nan 8.250 nan 0.000 0.474 55 Q N 0.544 120.076 119.800 -0.447 0.000 2.484 55 Q HA 0.295 4.638 4.340 0.005 0.000 0.285 55 Q C -0.491 175.097 176.000 -0.686 0.000 1.097 55 Q CA -0.698 54.648 55.803 -0.762 0.000 0.802 55 Q CB 2.128 29.891 28.738 -1.625 0.000 1.444 55 Q HN 0.631 nan 8.270 nan 0.000 0.429 56 T N -1.799 112.440 114.554 -0.524 0.000 3.016 56 T HA 0.484 4.837 4.350 0.005 0.000 0.335 56 T C -0.512 174.040 174.700 -0.246 0.000 1.176 56 T CA -0.601 61.316 62.100 -0.306 0.000 0.987 56 T CB -0.401 68.369 68.868 -0.164 0.000 1.073 56 T HN 0.316 nan 8.240 nan 0.000 0.547 57 W N 1.985 123.255 121.300 -0.049 0.000 2.218 57 W HA 0.394 5.058 4.660 0.007 0.000 0.326 57 W C 0.653 177.151 176.519 -0.034 0.000 1.276 57 W CA -0.862 56.455 57.345 -0.046 0.000 1.210 57 W CB 0.551 29.974 29.460 -0.062 0.000 1.143 57 W HN 0.376 nan 8.180 nan 0.000 0.563 58 T N 2.774 117.465 114.554 0.228 0.000 2.851 58 T HA 0.288 4.641 4.350 0.005 0.000 0.298 58 T C -0.616 174.157 174.700 0.122 0.000 0.977 58 T CA -0.326 61.853 62.100 0.132 0.000 1.126 58 T CB 0.873 69.800 68.868 0.098 0.000 0.916 58 T HN 0.310 nan 8.240 nan 0.000 0.529 59 V N 4.881 124.844 119.914 0.082 0.000 2.656 59 V HA 0.676 4.799 4.120 0.005 0.000 0.307 59 V C -1.117 175.007 176.094 0.049 0.000 1.051 59 V CA -0.671 61.664 62.300 0.059 0.000 0.893 59 V CB 1.857 33.706 31.823 0.043 0.000 0.999 59 V HN 1.011 nan 8.190 nan 0.000 0.426 60 Q N 4.358 124.191 119.800 0.055 0.000 2.421 60 Q HA 0.517 4.860 4.340 0.005 0.000 0.280 60 Q C -1.303 174.735 176.000 0.062 0.000 1.085 60 Q CA -0.858 54.975 55.803 0.051 0.000 0.807 60 Q CB 1.978 30.744 28.738 0.047 0.000 1.405 60 Q HN 0.626 nan 8.270 nan 0.000 0.419 61 N N 1.814 120.544 118.700 0.051 0.000 2.414 61 N HA 0.069 4.812 4.740 0.005 0.000 0.256 61 N C -0.628 174.897 175.510 0.025 0.000 1.029 61 N CA -0.206 52.878 53.050 0.057 0.000 0.948 61 N CB 0.814 39.333 38.487 0.055 0.000 1.102 61 N HN 0.798 nan 8.380 nan 0.000 0.496 62 N N 3.056 121.764 118.700 0.015 0.000 2.235 62 N HA 0.154 4.897 4.740 0.005 0.000 0.209 62 N C 1.007 176.373 175.510 -0.240 0.000 1.122 62 N CA 0.278 53.297 53.050 -0.052 0.000 0.845 62 N CB 0.013 38.509 38.487 0.015 0.000 1.004 62 N HN 0.668 nan 8.380 nan 0.000 0.499 63 G N 0.048 108.737 108.800 -0.185 0.000 2.199 63 G HA2 -0.311 3.651 3.960 0.005 0.000 0.254 63 G HA3 -0.311 3.651 3.960 0.005 0.000 0.254 63 G C 0.589 175.345 174.900 -0.240 0.000 0.982 63 G CA 0.643 45.583 45.100 -0.266 0.000 0.632 63 G HN 0.567 nan 8.290 nan 0.000 0.529 64 H N -0.936 118.224 119.070 0.151 0.000 3.400 64 H HA 0.521 5.079 4.556 0.003 0.000 0.251 64 H C 1.060 176.494 175.328 0.177 0.000 1.040 64 H CA 1.009 57.223 56.048 0.277 0.000 1.175 64 H CB 1.013 30.963 29.762 0.312 0.000 1.487 64 H HN 0.515 nan 8.280 nan 0.000 0.505 65 S N -0.161 115.656 115.700 0.195 0.000 2.683 65 S HA 0.415 4.888 4.470 0.005 0.000 0.269 65 S C -1.712 173.058 174.600 0.283 0.000 1.165 65 S CA -0.406 57.916 58.200 0.203 0.000 0.840 65 S CB 1.379 64.671 63.200 0.153 0.000 1.169 65 S HN -0.012 nan 8.310 nan 0.000 0.490 66 V N 2.947 123.103 119.914 0.404 0.000 2.483 66 V HA 0.812 4.935 4.120 0.005 0.000 0.295 66 V C -0.681 175.558 176.094 0.242 0.000 1.035 66 V CA -0.483 61.978 62.300 0.268 0.000 0.896 66 V CB 1.317 33.280 31.823 0.233 0.000 0.986 66 V HN 0.876 nan 8.190 nan 0.000 0.447 67 M N 7.487 127.185 119.600 0.164 0.000 2.204 67 M HA 0.549 5.032 4.480 0.005 0.000 0.293 67 M C -1.278 175.064 176.300 0.071 0.000 0.994 67 M CA -0.531 54.857 55.300 0.147 0.000 0.925 67 M CB 1.880 34.564 32.600 0.140 0.000 1.577 67 M HN 0.687 nan 8.290 nan 0.000 0.439 68 M N 5.329 124.934 119.600 0.007 0.000 2.185 68 M HA 0.368 4.851 4.480 0.005 0.000 0.357 68 M C -0.918 175.344 176.300 -0.064 0.000 1.260 68 M CA -0.252 55.008 55.300 -0.067 0.000 1.124 68 M CB 0.788 33.233 32.600 -0.258 0.000 1.600 68 M HN 0.559 nan 8.290 nan 0.000 0.467 69 L N 4.935 126.167 121.223 0.014 0.000 2.278 69 L HA 0.224 4.567 4.340 0.005 0.000 0.287 69 L C 0.732 177.647 176.870 0.075 0.000 1.072 69 L CA -0.195 54.672 54.840 0.045 0.000 0.819 69 L CB 0.523 42.634 42.059 0.086 0.000 1.176 69 L HN 0.847 nan 8.230 nan 0.000 0.435 70 L N 1.886 123.099 121.223 -0.016 0.000 2.477 70 L HA 0.095 4.438 4.340 0.005 0.000 0.220 70 L C 0.659 177.640 176.870 0.186 0.000 1.106 70 L CA 0.086 54.922 54.840 -0.007 0.000 0.851 70 L CB -0.210 41.692 42.059 -0.262 0.000 0.994 70 L HN 0.677 nan 8.230 nan 0.000 0.462 71 E N 1.105 121.376 120.200 0.120 0.000 2.440 71 E HA -0.236 4.116 4.350 0.005 0.000 0.246 71 E C -0.532 176.133 176.600 0.108 0.000 1.165 71 E CA 0.293 56.761 56.400 0.113 0.000 0.726 71 E CB -1.520 28.258 29.700 0.129 0.000 1.271 71 E HN 0.601 nan 8.360 nan 0.000 0.397 77 A N 1.036 123.975 122.820 0.199 0.000 2.594 77 A HA 0.849 5.171 4.320 0.005 0.000 0.291 77 A C -1.049 176.727 177.584 0.320 0.000 1.105 77 A CA -0.383 51.803 52.037 0.249 0.000 0.694 77 A CB 1.680 20.759 19.000 0.133 0.000 1.291 77 A HN 0.114 nan 8.150 nan 0.000 0.410 78 S N -0.643 115.313 115.700 0.428 0.000 2.596 78 S HA 0.824 5.297 4.470 0.005 0.000 0.270 78 S C -0.777 174.024 174.600 0.334 0.000 1.155 78 S CA -0.174 58.256 58.200 0.383 0.000 0.827 78 S CB 0.969 64.314 63.200 0.242 0.000 1.130 78 S HN 1.996 nan 8.310 nan 0.000 0.467 79 I N -0.937 119.733 120.570 0.166 0.000 2.934 79 I HA 0.939 5.112 4.170 0.005 0.000 0.306 79 I C -0.577 175.558 176.117 0.030 0.000 1.110 79 I CA -0.799 60.472 61.300 -0.048 0.000 1.019 79 I CB 2.177 39.986 38.000 -0.318 0.000 1.227 79 I HN 1.010 nan 8.210 nan 0.000 0.434 80 S N 2.151 117.858 115.700 0.011 0.000 2.705 80 S HA 0.964 5.437 4.470 0.005 0.000 0.280 80 S C 0.087 174.697 174.600 0.017 0.000 1.174 80 S CA -0.207 58.029 58.200 0.060 0.000 0.823 80 S CB 0.953 64.209 63.200 0.094 0.000 1.162 80 S HN 2.321 nan 8.310 nan 0.000 0.487 81 G N 0.438 109.244 108.800 0.010 0.000 2.562 81 G HA2 0.277 4.240 3.960 0.005 0.000 0.250 81 G HA3 0.277 4.240 3.960 0.005 0.000 0.250 81 G C 1.065 175.635 174.900 -0.550 0.000 1.269 81 G CA 0.920 45.940 45.100 -0.133 0.000 0.919 81 G HN 2.637 nan 8.290 nan 0.000 0.574 82 G N -1.014 107.232 108.800 -0.924 0.000 2.258 82 G HA2 0.332 4.295 3.960 0.005 0.000 0.274 82 G HA3 0.332 4.295 3.960 0.005 0.000 0.274 82 G C 2.105 176.600 174.900 -0.674 0.000 1.021 82 G CA 0.983 45.174 45.100 -1.515 0.000 0.798 82 G HN 3.039 nan 8.290 nan 0.000 0.507 83 G N -1.874 106.719 108.800 -0.345 0.000 2.166 83 G HA2 -0.265 3.698 3.960 0.005 0.000 0.260 83 G HA3 -0.265 3.698 3.960 0.005 0.000 0.260 83 G C 0.482 175.298 174.900 -0.140 0.000 0.986 83 G CA 0.761 45.755 45.100 -0.177 0.000 0.683 83 G HN 1.322 nan 8.290 nan 0.000 0.527 84 L N 0.545 121.664 121.223 -0.173 0.000 2.375 84 L HA 0.347 4.689 4.340 0.005 0.000 0.271 84 L C -0.001 176.887 176.870 0.030 0.000 1.107 84 L CA -1.662 53.136 54.840 -0.070 0.000 0.806 84 L CB 0.962 42.960 42.059 -0.101 0.000 1.146 84 L HN -0.042 nan 8.230 nan 0.000 0.447 85 P HA 0.064 nan 4.420 nan 0.000 0.233 85 P C -0.168 177.170 177.300 0.063 0.000 1.167 85 P CA 0.582 63.723 63.100 0.068 0.000 0.770 85 P CB 0.559 32.299 31.700 0.068 0.000 0.837 86 A N -0.813 122.079 122.820 0.120 0.000 2.540 86 A HA 0.633 4.956 4.320 0.005 0.000 0.291 86 A C -3.177 174.485 177.584 0.130 0.000 1.083 86 A CA -1.305 50.763 52.037 0.051 0.000 0.650 86 A CB 0.420 19.383 19.000 -0.062 0.000 1.292 86 A HN -0.229 nan 8.150 nan 0.000 0.435 87 P HA 0.524 nan 4.420 nan 0.000 0.274 87 P C -1.445 175.920 177.300 0.110 0.000 1.231 87 P CA 0.273 63.452 63.100 0.131 0.000 0.790 87 P CB 0.141 31.882 31.700 0.069 0.000 0.951 88 Y N -0.217 120.095 120.300 0.021 0.000 2.391 88 Y HA 0.323 4.876 4.550 0.005 0.000 0.341 88 Y C 0.695 176.680 175.900 0.143 0.000 0.965 88 Y CA -0.494 57.638 58.100 0.054 0.000 1.067 88 Y CB 1.848 40.313 38.460 0.008 0.000 1.199 88 Y HN 0.266 nan 8.280 nan 0.000 0.450 89 Q N 1.973 121.929 119.800 0.259 0.000 2.286 89 Q HA 0.614 4.957 4.340 0.005 0.000 0.257 89 Q C -0.398 175.776 176.000 0.291 0.000 0.941 89 Q CA -0.725 55.224 55.803 0.245 0.000 0.912 89 Q CB 1.295 30.113 28.738 0.133 0.000 1.192 89 Q HN 0.796 nan 8.270 nan 0.000 0.410 90 A N 3.066 126.045 122.820 0.264 0.000 2.409 90 A HA 0.131 4.454 4.320 0.005 0.000 0.262 90 A C 0.337 177.895 177.584 -0.043 0.000 1.113 90 A CA -0.147 51.879 52.037 -0.019 0.000 0.790 90 A CB 0.371 19.332 19.000 -0.065 0.000 1.046 90 A HN 0.687 nan 8.150 nan 0.000 0.496 91 K N 0.529 120.867 120.400 -0.104 0.000 2.312 91 K HA 0.127 4.450 4.320 0.005 0.000 0.206 91 K C 0.451 177.019 176.600 -0.053 0.000 1.121 91 K CA 1.115 57.382 56.287 -0.034 0.000 0.923 91 K CB 0.149 32.654 32.500 0.008 0.000 1.162 91 K HN 0.980 nan 8.250 nan 0.000 0.478 92 Q N -0.373 119.375 119.800 -0.087 0.000 2.575 92 Q HA 0.588 4.931 4.340 0.005 0.000 0.290 92 Q C -1.502 174.451 176.000 -0.079 0.000 0.963 92 Q CA -0.844 54.926 55.803 -0.055 0.000 0.783 92 Q CB 1.898 30.673 28.738 0.062 0.000 1.467 92 Q HN 0.054 nan 8.270 nan 0.000 0.402 93 L N 2.272 123.447 121.223 -0.080 0.000 2.410 93 L HA 0.681 5.024 4.340 0.005 0.000 0.270 93 L C -1.337 175.555 176.870 0.036 0.000 0.983 93 L CA -0.339 54.447 54.840 -0.090 0.000 0.822 93 L CB 1.741 43.666 42.059 -0.223 0.000 1.285 93 L HN 0.971 nan 8.230 nan 0.000 0.409 94 H N 3.301 122.427 119.070 0.092 0.000 2.943 94 H HA 0.693 5.250 4.556 0.003 0.000 0.323 94 H C -1.938 173.449 175.328 0.099 0.000 1.296 94 H CA -1.041 55.070 56.048 0.105 0.000 1.155 94 H CB 1.910 31.739 29.762 0.113 0.000 1.882 94 H HN 0.521 nan 8.280 nan 0.000 0.553 95 L N 0.556 121.906 121.223 0.212 0.000 2.327 95 L HA 0.416 4.759 4.340 0.005 0.000 0.258 95 L C -0.513 176.384 176.870 0.046 0.000 1.024 95 L CA -0.687 54.238 54.840 0.142 0.000 0.825 95 L CB 2.292 44.456 42.059 0.175 0.000 1.386 95 L HN 0.624 nan 8.230 nan 0.000 0.417 96 H N -0.064 119.136 119.070 0.217 0.000 2.637 96 H HA 0.607 5.163 4.556 0.001 0.000 0.363 96 H C -1.524 173.905 175.328 0.168 0.000 1.131 96 H CA -0.590 55.473 56.048 0.025 0.000 1.183 96 H CB 2.211 31.942 29.762 -0.051 0.000 1.637 96 H HN 0.744 nan 8.280 nan 0.000 0.531 97 W N 1.119 122.421 121.300 0.003 0.000 2.989 97 W HA 0.590 5.263 4.660 0.021 0.000 0.344 97 W C -1.343 175.166 176.519 -0.017 0.000 1.233 97 W CA -0.802 56.516 57.345 -0.046 0.000 1.187 97 W CB 0.936 30.302 29.460 -0.157 0.000 1.443 97 W HN 0.503 nan 8.180 nan 0.000 0.573 98 S N -0.732 115.124 115.700 0.260 0.000 2.971 98 S HA 0.428 4.901 4.470 0.005 0.000 0.320 98 S C -0.474 174.274 174.600 0.246 0.000 1.111 98 S CA 0.142 58.443 58.200 0.168 0.000 0.870 98 S CB 0.894 64.143 63.200 0.081 0.000 1.331 98 S HN 0.654 nan 8.310 nan 0.000 0.635 99 D N 0.418 120.900 120.400 0.136 0.000 2.479 99 D HA 0.298 4.941 4.640 0.005 0.000 0.218 99 D C -0.149 176.170 176.300 0.032 0.000 1.177 99 D CA 0.046 54.103 54.000 0.095 0.000 0.830 99 D CB -0.244 40.608 40.800 0.088 0.000 1.014 99 D HN 0.271 nan 8.370 nan 0.000 0.503 100 L N 0.667 121.898 121.223 0.013 0.000 2.370 100 L HA 0.399 4.742 4.340 0.005 0.000 0.266 100 L C -1.676 175.122 176.870 -0.118 0.000 1.002 100 L CA -2.128 52.682 54.840 -0.049 0.000 0.818 100 L CB 2.860 44.905 42.059 -0.024 0.000 1.325 100 L HN -0.360 nan 8.230 nan 0.000 0.418 101 P HA -0.125 nan 4.420 nan 0.000 0.223 101 P C 0.184 177.165 177.300 -0.531 0.000 1.151 101 P CA 1.301 64.096 63.100 -0.509 0.000 0.787 101 P CB 0.123 31.305 31.700 -0.863 0.000 0.788 102 Y N 0.134 120.424 120.300 -0.016 0.000 2.716 102 Y HA 0.291 4.840 4.550 -0.002 0.000 0.260 102 Y C 1.378 177.272 175.900 -0.010 0.000 1.141 102 Y CA -0.746 57.337 58.100 -0.030 0.000 1.168 102 Y CB 0.133 38.533 38.460 -0.100 0.000 1.189 102 Y HN 0.037 nan 8.280 nan 0.000 0.549 103 K N -1.546 118.927 120.400 0.123 0.000 2.665 103 K HA 0.405 4.728 4.320 0.005 0.000 0.194 103 K C 0.825 177.498 176.600 0.121 0.000 1.135 103 K CA 0.196 56.551 56.287 0.113 0.000 1.089 103 K CB 0.243 32.769 32.500 0.043 0.000 0.817 103 K HN 0.171 nan 8.250 nan 0.000 0.506 104 G N 0.824 109.714 108.800 0.150 0.000 3.126 104 G HA2 0.034 3.997 3.960 0.005 0.000 0.224 104 G HA3 0.034 3.997 3.960 0.005 0.000 0.224 104 G C 0.241 175.245 174.900 0.173 0.000 1.142 104 G CA 0.038 45.227 45.100 0.149 0.000 0.759 104 G HN 0.379 nan 8.290 nan 0.000 0.550 105 S N -0.772 115.052 115.700 0.207 0.000 2.651 105 S HA 0.486 4.958 4.470 0.005 0.000 0.291 105 S C 0.508 175.148 174.600 0.067 0.000 1.141 105 S CA -0.595 57.709 58.200 0.174 0.000 1.027 105 S CB 2.431 65.785 63.200 0.256 0.000 1.043 105 S HN 0.165 nan 8.310 nan 0.000 0.530 106 E N 0.607 120.801 120.200 -0.010 0.000 2.057 106 E HA 0.030 4.383 4.350 0.005 0.000 0.190 106 E C -0.137 176.287 176.600 -0.294 0.000 0.969 106 E CA 0.651 56.946 56.400 -0.175 0.000 0.812 106 E CB -0.210 29.320 29.700 -0.282 0.000 0.777 106 E HN 0.749 nan 8.360 nan 0.000 0.455 107 H N 0.545 119.545 119.070 -0.117 0.000 2.603 107 H HA 0.177 4.739 4.556 0.010 0.000 0.370 107 H C 0.038 175.240 175.328 -0.209 0.000 1.225 107 H CA -0.000 55.942 56.048 -0.177 0.000 1.410 107 H CB 1.031 30.704 29.762 -0.147 0.000 1.495 107 H HN -0.002 nan 8.280 nan 0.000 0.602 108 S N 1.095 116.712 115.700 -0.138 0.000 2.599 108 S HA 0.596 5.069 4.470 0.005 0.000 0.287 108 S C -1.174 173.382 174.600 -0.074 0.000 1.105 108 S CA -1.125 56.968 58.200 -0.179 0.000 0.899 108 S CB 1.282 64.172 63.200 -0.516 0.000 1.100 108 S HN 0.439 nan 8.310 nan 0.000 0.482 109 L N 1.885 123.125 121.223 0.029 0.000 2.316 109 L HA 0.461 4.804 4.340 0.005 0.000 0.280 109 L C -0.637 176.219 176.870 -0.024 0.000 1.006 109 L CA -0.594 54.222 54.840 -0.040 0.000 0.836 109 L CB 0.913 43.006 42.059 0.056 0.000 1.221 109 L HN 0.797 nan 8.230 nan 0.000 0.418 110 D N 3.340 123.688 120.400 -0.086 0.000 2.751 110 D HA -0.215 4.428 4.640 0.005 0.000 0.233 110 D C 1.192 177.476 176.300 -0.028 0.000 1.149 110 D CA 1.485 55.452 54.000 -0.056 0.000 0.682 110 D CB -0.680 40.099 40.800 -0.036 0.000 1.068 110 D HN 1.126 nan 8.370 nan 0.000 0.429 111 G N -0.446 108.347 108.800 -0.012 0.000 2.176 111 G HA2 -0.331 3.632 3.960 0.005 0.000 0.253 111 G HA3 -0.331 3.632 3.960 0.005 0.000 0.253 111 G C 0.005 174.977 174.900 0.120 0.000 0.979 111 G CA 0.398 45.526 45.100 0.047 0.000 0.641 111 G HN 0.486 nan 8.290 nan 0.000 0.530 112 E N 1.081 121.320 120.200 0.065 0.000 2.167 112 E HA 0.414 4.767 4.350 0.005 0.000 0.284 112 E C 0.018 176.669 176.600 0.085 0.000 1.016 112 E CA -0.476 55.929 56.400 0.008 0.000 0.817 112 E CB 0.704 30.340 29.700 -0.105 0.000 1.080 112 E HN 0.617 nan 8.360 nan 0.000 0.397 113 H N 2.048 121.047 119.070 -0.118 0.000 2.544 113 H HA 0.404 4.963 4.556 0.005 0.000 0.342 113 H C -0.523 174.733 175.328 -0.119 0.000 1.185 113 H CA -0.580 55.500 56.048 0.053 0.000 1.264 113 H CB 1.034 30.856 29.762 0.100 0.000 1.607 113 H HN 0.334 nan 8.280 nan 0.000 0.550 114 F N -1.440 118.666 119.950 0.260 0.000 2.679 114 F HA 0.370 4.899 4.527 0.002 0.000 0.341 114 F C 1.138 177.006 175.800 0.113 0.000 1.095 114 F CA -0.651 57.454 58.000 0.175 0.000 1.004 114 F CB 0.939 40.017 39.000 0.130 0.000 1.388 114 F HN 0.579 nan 8.300 nan 0.000 0.505 115 A N 0.332 123.291 122.820 0.233 0.000 1.970 115 A HA 0.275 4.598 4.320 0.005 0.000 0.216 115 A C 0.330 177.994 177.584 0.133 0.000 1.170 115 A CA 1.135 53.233 52.037 0.102 0.000 0.645 115 A CB -0.250 18.763 19.000 0.022 0.000 0.816 115 A HN 0.605 nan 8.150 nan 0.000 0.447 116 M N -2.296 117.394 119.600 0.150 0.000 2.683 116 M HA 0.488 4.970 4.480 0.005 0.000 0.274 116 M C -1.208 175.183 176.300 0.153 0.000 1.272 116 M CA -0.417 54.964 55.300 0.135 0.000 0.833 116 M CB 2.294 34.887 32.600 -0.011 0.000 1.708 116 M HN 0.162 nan 8.290 nan 0.000 0.463 117 E N 1.752 122.046 120.200 0.157 0.000 2.278 117 E HA 0.573 4.925 4.350 0.005 0.000 0.272 117 E C -1.975 174.693 176.600 0.114 0.000 0.890 117 E CA -0.483 56.011 56.400 0.157 0.000 0.770 117 E CB 2.548 32.349 29.700 0.168 0.000 1.212 117 E HN 0.717 nan 8.360 nan 0.000 0.415 118 M N 4.454 124.180 119.600 0.210 0.000 2.300 118 M HA 0.370 4.853 4.480 0.005 0.000 0.348 118 M C -1.551 174.976 176.300 0.378 0.000 1.151 118 M CA -0.405 55.019 55.300 0.206 0.000 1.046 118 M CB 1.020 33.782 32.600 0.269 0.000 1.647 118 M HN 0.641 nan 8.290 nan 0.000 0.451 119 H N 5.639 124.751 119.070 0.069 0.000 2.646 119 H HA 0.451 5.010 4.556 0.005 0.000 0.328 119 H C -1.124 174.156 175.328 -0.080 0.000 0.998 119 H CA -0.800 55.256 56.048 0.014 0.000 1.225 119 H CB 1.316 30.996 29.762 -0.136 0.000 1.457 119 H HN 0.611 nan 8.280 nan 0.000 0.505 120 I N 4.635 125.320 120.570 0.192 0.000 2.307 120 I HA 0.175 4.347 4.170 0.005 0.000 0.289 120 I C -0.261 175.852 176.117 -0.005 0.000 1.021 120 I CA -0.813 60.531 61.300 0.072 0.000 1.224 120 I CB 1.288 39.420 38.000 0.220 0.000 1.376 120 I HN 0.229 nan 8.210 nan 0.000 0.470 121 V N 6.187 126.023 119.914 -0.130 0.000 2.407 121 V HA 0.346 4.469 4.120 0.005 0.000 0.278 121 V C -0.448 175.533 176.094 -0.190 0.000 1.037 121 V CA -0.484 61.773 62.300 -0.072 0.000 0.900 121 V CB 0.879 32.726 31.823 0.040 0.000 0.983 121 V HN 0.637 nan 8.190 nan 0.000 0.459 122 H N 1.939 121.035 119.070 0.043 0.000 2.747 122 H HA 0.692 5.251 4.556 0.004 0.000 0.371 122 H C -0.635 174.809 175.328 0.192 0.000 1.161 122 H CA -0.714 55.410 56.048 0.127 0.000 1.167 122 H CB 1.963 31.826 29.762 0.169 0.000 1.732 122 H HN 0.699 nan 8.280 nan 0.000 0.544 123 E N 1.157 121.546 120.200 0.314 0.000 2.199 123 E HA 0.252 4.605 4.350 0.005 0.000 0.269 123 E C -0.852 175.728 176.600 -0.034 0.000 0.899 123 E CA -1.073 55.433 56.400 0.176 0.000 0.772 123 E CB 1.356 31.100 29.700 0.073 0.000 1.155 123 E HN 0.424 nan 8.360 nan 0.000 0.408 124 K N 3.096 123.273 120.400 -0.372 0.000 2.451 124 K HA 0.010 4.333 4.320 0.005 0.000 0.280 124 K C -0.682 175.662 176.600 -0.427 0.000 1.020 124 K CA 0.238 55.945 56.287 -0.966 0.000 1.008 124 K CB 0.518 32.567 32.500 -0.753 0.000 0.917 124 K HN 0.531 nan 8.250 nan 0.000 0.478 125 E N 3.050 123.021 120.200 -0.382 0.000 2.229 125 E HA 0.064 4.417 4.350 0.005 0.000 0.283 125 E C -0.576 175.927 176.600 -0.162 0.000 1.030 125 E CA -0.406 55.886 56.400 -0.180 0.000 0.836 125 E CB 1.246 30.884 29.700 -0.104 0.000 1.068 125 E HN 0.429 nan 8.360 nan 0.000 0.401 138 E N 0.776 120.991 120.200 0.025 0.000 2.409 138 E HA -0.115 4.238 4.350 0.005 0.000 0.198 138 E C -0.122 176.492 176.600 0.023 0.000 1.024 138 E CA 1.086 57.502 56.400 0.028 0.000 0.861 138 E CB -0.179 29.541 29.700 0.032 0.000 0.788 138 E HN 0.447 nan 8.360 nan 0.000 0.521 139 D N 0.427 120.850 120.400 0.039 0.000 2.740 139 D HA 0.017 4.660 4.640 0.005 0.000 0.301 139 D C 0.960 177.346 176.300 0.143 0.000 1.408 139 D CA -0.389 53.652 54.000 0.068 0.000 0.808 139 D CB 0.033 40.885 40.800 0.087 0.000 1.128 139 D HN 0.249 nan 8.370 nan 0.000 0.465 140 E N 0.473 120.719 120.200 0.077 0.000 2.118 140 E HA -0.061 4.292 4.350 0.005 0.000 0.195 140 E C 0.095 176.777 176.600 0.137 0.000 0.992 140 E CA 0.810 57.248 56.400 0.063 0.000 0.804 140 E CB 0.312 30.025 29.700 0.022 0.000 0.741 140 E HN 0.397 nan 8.360 nan 0.000 0.458 141 I N 0.591 121.227 120.570 0.111 0.000 2.433 141 I HA 0.343 4.516 4.170 0.005 0.000 0.292 141 I C -0.683 175.413 176.117 -0.034 0.000 1.001 141 I CA -0.830 60.522 61.300 0.086 0.000 1.119 141 I CB 1.942 39.926 38.000 -0.027 0.000 1.289 141 I HN -0.043 nan 8.210 nan 0.000 0.438 142 A N 6.661 129.443 122.820 -0.064 0.000 2.273 142 A HA 0.710 5.033 4.320 0.005 0.000 0.315 142 A C -0.681 176.749 177.584 -0.256 0.000 1.256 142 A CA -0.472 51.344 52.037 -0.368 0.000 0.851 142 A CB 0.865 19.395 19.000 -0.784 0.000 1.172 142 A HN 0.441 nan 8.150 nan 0.000 0.508 143 V N 4.266 123.876 119.914 -0.507 0.000 2.394 143 V HA 0.293 4.416 4.120 0.005 0.000 0.282 143 V C -0.015 175.911 176.094 -0.280 0.000 1.031 143 V CA -0.339 61.685 62.300 -0.459 0.000 0.881 143 V CB 1.299 32.471 31.823 -1.085 0.000 0.982 143 V HN 0.757 nan 8.190 nan 0.000 0.451 144 L N 4.796 126.003 121.223 -0.026 0.000 2.260 144 L HA 0.677 5.019 4.340 0.005 0.000 0.289 144 L C 0.438 177.363 176.870 0.092 0.000 1.057 144 L CA -0.152 54.699 54.840 0.019 0.000 0.811 144 L CB 1.112 43.301 42.059 0.216 0.000 1.184 144 L HN 0.744 nan 8.230 nan 0.000 0.429 145 A N 4.709 127.525 122.820 -0.005 0.000 2.287 145 A HA 0.786 5.109 4.320 0.005 0.000 0.317 145 A C -1.031 176.505 177.584 -0.081 0.000 1.220 145 A CA -0.320 51.832 52.037 0.193 0.000 0.835 145 A CB 0.405 19.608 19.000 0.338 0.000 1.180 145 A HN 0.517 nan 8.150 nan 0.000 0.500 146 F N 1.998 122.139 119.950 0.319 0.000 2.482 146 F HA 0.523 5.052 4.527 0.003 0.000 0.331 146 F C 0.011 175.870 175.800 0.099 0.000 1.115 146 F CA -0.534 57.584 58.000 0.197 0.000 0.955 146 F CB 1.813 40.887 39.000 0.124 0.000 1.136 146 F HN 0.365 nan 8.300 nan 0.000 0.452 147 L N 3.816 125.095 121.223 0.094 0.000 2.334 147 L HA 0.675 5.018 4.340 0.005 0.000 0.277 147 L C -0.573 176.253 176.870 -0.074 0.000 1.075 147 L CA -0.873 53.882 54.840 -0.141 0.000 0.804 147 L CB 1.274 42.895 42.059 -0.732 0.000 1.174 147 L HN 0.308 nan 8.230 nan 0.000 0.438 148 V N 2.184 122.113 119.914 0.024 0.000 2.604 148 V HA 0.468 4.590 4.120 0.005 0.000 0.305 148 V C -0.251 175.941 176.094 0.162 0.000 1.043 148 V CA -0.598 61.728 62.300 0.044 0.000 0.888 148 V CB 1.781 33.582 31.823 -0.036 0.000 0.995 148 V HN 0.907 nan 8.190 nan 0.000 0.429 149 E N 3.516 123.795 120.200 0.130 0.000 2.392 149 E HA 0.853 5.206 4.350 0.005 0.000 0.269 149 E C -0.592 176.014 176.600 0.010 0.000 0.924 149 E CA -1.020 55.459 56.400 0.131 0.000 0.784 149 E CB 2.362 32.205 29.700 0.238 0.000 1.292 149 E HN 0.689 nan 8.360 nan 0.000 0.447 150 A N 0.386 123.191 122.820 -0.026 0.000 2.346 150 A HA 0.289 4.612 4.320 0.005 0.000 0.252 150 A C 0.985 178.530 177.584 -0.065 0.000 1.089 150 A CA 0.293 52.287 52.037 -0.073 0.000 0.797 150 A CB 0.305 19.242 19.000 -0.104 0.000 1.047 150 A HN 0.780 nan 8.150 nan 0.000 0.494 151 T N -1.638 112.875 114.554 -0.068 0.000 3.037 151 T HA 0.250 4.603 4.350 0.005 0.000 0.251 151 T C 0.556 175.249 174.700 -0.012 0.000 1.079 151 T CA 0.627 62.689 62.100 -0.063 0.000 1.067 151 T CB -0.091 68.765 68.868 -0.020 0.000 0.948 151 T HN 0.669 nan 8.240 nan 0.000 0.496 152 Q N 0.315 120.135 119.800 0.033 0.000 2.456 152 Q HA 0.611 4.954 4.340 0.005 0.000 0.283 152 Q C -1.370 174.726 176.000 0.159 0.000 1.084 152 Q CA -1.067 54.808 55.803 0.120 0.000 0.801 152 Q CB 3.003 31.779 28.738 0.063 0.000 1.434 152 Q HN 0.034 nan 8.270 nan 0.000 0.419 153 V N 2.454 122.457 119.914 0.148 0.000 2.599 153 V HA -0.031 4.092 4.120 0.005 0.000 0.300 153 V C 0.199 176.329 176.094 0.060 0.000 1.034 153 V CA 0.009 62.358 62.300 0.081 0.000 1.115 153 V CB 0.321 32.149 31.823 0.008 0.000 0.934 153 V HN 0.626 nan 8.190 nan 0.000 0.485 154 N N 4.689 123.422 118.700 0.054 0.000 2.439 154 N HA 0.079 4.822 4.740 0.005 0.000 0.243 154 N C 1.032 176.614 175.510 0.121 0.000 1.088 154 N CA -0.233 52.860 53.050 0.071 0.000 0.940 154 N CB 1.068 39.565 38.487 0.017 0.000 1.180 154 N HN 0.591 nan 8.380 nan 0.000 0.505 155 E N 2.560 122.812 120.200 0.087 0.000 2.153 155 E HA -0.105 4.247 4.350 0.005 0.000 0.194 155 E C 1.580 178.232 176.600 0.087 0.000 0.988 155 E CA 0.918 57.361 56.400 0.071 0.000 0.811 155 E CB -0.271 29.454 29.700 0.041 0.000 0.746 155 E HN 0.787 nan 8.360 nan 0.000 0.466 156 G N 0.108 108.974 108.800 0.109 0.000 2.450 156 G HA2 -0.237 3.725 3.960 0.005 0.000 0.220 156 G HA3 -0.237 3.725 3.960 0.005 0.000 0.220 156 G C 1.195 176.115 174.900 0.033 0.000 1.130 156 G CA 0.278 45.418 45.100 0.066 0.000 0.760 156 G HN 0.180 nan 8.290 nan 0.000 0.557 157 F N 0.614 120.557 119.950 -0.012 0.000 2.780 157 F HA 0.135 4.664 4.527 0.004 0.000 0.299 157 F C 2.719 178.516 175.800 -0.005 0.000 1.146 157 F CA 0.340 58.340 58.000 0.000 0.000 1.428 157 F CB 0.230 39.243 39.000 0.022 0.000 1.115 157 F HN 0.065 nan 8.300 nan 0.000 0.583 158 Q N 0.365 120.242 119.800 0.129 0.000 2.084 158 Q HA -0.138 4.205 4.340 0.005 0.000 0.202 158 Q C -0.369 175.639 176.000 0.013 0.000 0.978 158 Q CA 1.552 57.390 55.803 0.057 0.000 0.844 158 Q CB -1.838 26.919 28.738 0.032 0.000 0.898 158 Q HN 0.282 nan 8.270 nan 0.000 0.426 159 P HA -0.162 nan 4.420 nan 0.000 0.216 159 P C 1.605 178.893 177.300 -0.020 0.000 1.153 159 P CA 0.906 64.002 63.100 -0.007 0.000 0.858 159 P CB -0.145 31.558 31.700 0.006 0.000 0.789 160 L N -0.606 120.600 121.223 -0.028 0.000 2.005 160 L HA -0.110 4.233 4.340 0.005 0.000 0.207 160 L C 2.196 179.003 176.870 -0.104 0.000 1.072 160 L CA 1.855 56.669 54.840 -0.044 0.000 0.744 160 L CB -1.247 40.793 42.059 -0.032 0.000 0.895 160 L HN -0.201 nan 8.230 nan 0.000 0.433 161 V N 0.007 119.868 119.914 -0.088 0.000 2.332 161 V HA -0.299 3.824 4.120 0.005 0.000 0.248 161 V C 2.529 178.504 176.094 -0.198 0.000 1.055 161 V CA 2.097 64.262 62.300 -0.225 0.000 1.038 161 V CB -0.674 31.087 31.823 -0.103 0.000 0.651 161 V HN 0.526 nan 8.190 nan 0.000 0.450 162 E N 0.097 120.231 120.200 -0.110 0.000 2.153 162 E HA -0.154 4.199 4.350 0.005 0.000 0.194 162 E C 2.216 178.764 176.600 -0.086 0.000 0.988 162 E CA 1.169 57.517 56.400 -0.086 0.000 0.811 162 E CB -0.288 29.381 29.700 -0.052 0.000 0.746 162 E HN 0.622 nan 8.360 nan 0.000 0.466 163 A N 0.850 123.617 122.820 -0.087 0.000 2.066 163 A HA -0.062 4.261 4.320 0.005 0.000 0.218 163 A C 2.075 179.603 177.584 -0.093 0.000 1.157 163 A CA 0.507 52.502 52.037 -0.069 0.000 0.670 163 A CB -0.372 18.601 19.000 -0.045 0.000 0.804 163 A HN 0.126 nan 8.150 nan 0.000 0.453 164 L N 0.531 121.657 121.223 -0.162 0.000 2.079 164 L HA -0.191 4.152 4.340 0.005 0.000 0.210 164 L C 2.792 179.595 176.870 -0.112 0.000 1.081 164 L CA 1.658 56.384 54.840 -0.190 0.000 0.752 164 L CB -0.640 41.200 42.059 -0.364 0.000 0.896 164 L HN 0.588 nan 8.230 nan 0.000 0.433 165 S N -1.040 114.603 115.700 -0.094 0.000 2.547 165 S HA -0.054 4.419 4.470 0.005 0.000 0.235 165 S C 1.374 175.963 174.600 -0.019 0.000 0.980 165 S CA 0.600 58.773 58.200 -0.045 0.000 0.941 165 S CB -0.365 62.810 63.200 -0.042 0.000 0.763 165 S HN 0.449 nan 8.310 nan 0.000 0.532 166 N N 1.725 120.410 118.700 -0.026 0.000 2.280 166 N HA 0.238 4.981 4.740 0.005 0.000 0.192 166 N C 0.575 176.085 175.510 0.000 0.000 1.109 166 N CA 0.484 53.527 53.050 -0.011 0.000 0.855 166 N CB 0.371 38.850 38.487 -0.014 0.000 0.974 166 N HN 0.778 nan 8.380 nan 0.000 0.482 167 I N -2.615 117.956 120.570 0.002 0.000 2.900 167 I HA 0.366 4.539 4.170 0.005 0.000 0.331 167 I C -2.124 174.021 176.117 0.046 0.000 1.427 167 I CA -1.481 59.831 61.300 0.020 0.000 0.836 167 I CB 1.493 39.503 38.000 0.017 0.000 2.115 167 I HN -0.316 nan 8.210 nan 0.000 0.578 168 P HA -0.070 nan 4.420 nan 0.000 0.221 168 P C 0.262 177.677 177.300 0.192 0.000 1.150 168 P CA 1.236 64.435 63.100 0.164 0.000 0.800 168 P CB 0.293 32.105 31.700 0.186 0.000 0.787 169 K N 0.170 120.630 120.400 0.101 0.000 2.156 169 K HA 0.445 4.768 4.320 0.005 0.000 0.254 169 K C -2.578 174.054 176.600 0.053 0.000 0.950 169 K CA -2.912 53.421 56.287 0.077 0.000 0.849 169 K CB 0.669 33.184 32.500 0.026 0.000 1.100 169 K HN -0.154 nan 8.250 nan 0.000 0.434 170 P HA -0.104 nan 4.420 nan 0.000 0.264 170 P C -0.524 176.776 177.300 0.001 0.000 1.179 170 P CA 0.753 63.857 63.100 0.007 0.000 0.763 170 P CB 0.363 32.053 31.700 -0.016 0.000 0.806 171 E N -1.230 118.967 120.200 -0.004 0.000 4.174 171 E HA -0.202 4.151 4.350 0.005 0.000 0.374 171 E C -0.008 176.598 176.600 0.010 0.000 0.582 171 E CA 0.551 56.952 56.400 0.001 0.000 1.359 171 E CB -1.490 28.208 29.700 -0.003 0.000 1.820 171 E HN 0.488 nan 8.360 nan 0.000 0.388 172 M N 1.003 120.612 119.600 0.015 0.000 2.243 172 M HA 0.232 4.715 4.480 0.005 0.000 0.341 172 M C 0.266 176.579 176.300 0.021 0.000 1.130 172 M CA 0.583 55.893 55.300 0.017 0.000 1.162 172 M CB 1.266 33.877 32.600 0.019 0.000 1.497 172 M HN 0.002 nan 8.290 nan 0.000 0.456 173 S N 0.617 116.329 115.700 0.019 0.000 2.549 173 S HA 0.720 5.192 4.470 0.005 0.000 0.280 173 S C -0.889 173.722 174.600 0.019 0.000 1.109 173 S CA -0.520 57.694 58.200 0.023 0.000 0.905 173 S CB 2.024 65.239 63.200 0.025 0.000 1.081 173 S HN 0.797 nan 8.310 nan 0.000 0.477 174 T N 1.394 115.961 114.554 0.022 0.000 2.787 174 T HA 0.645 4.998 4.350 0.005 0.000 0.297 174 T C -1.443 173.272 174.700 0.026 0.000 1.221 174 T CA -0.291 61.819 62.100 0.016 0.000 1.006 174 T CB 1.694 70.566 68.868 0.006 0.000 1.328 174 T HN 0.566 nan 8.240 nan 0.000 0.509 175 T N 2.894 117.459 114.554 0.018 0.000 2.770 175 T HA 0.516 4.869 4.350 0.005 0.000 0.283 175 T C 0.133 174.845 174.700 0.020 0.000 0.988 175 T CA -0.452 61.662 62.100 0.023 0.000 0.957 175 T CB 0.685 69.555 68.868 0.003 0.000 0.930 175 T HN 0.483 nan 8.240 nan 0.000 0.443 176 M N 2.503 122.131 119.600 0.046 0.000 2.240 176 M HA 0.450 4.933 4.480 0.005 0.000 0.333 176 M C 0.938 177.243 176.300 0.009 0.000 1.110 176 M CA -0.511 54.813 55.300 0.041 0.000 1.173 176 M CB 0.477 33.139 32.600 0.104 0.000 1.458 176 M HN 0.697 nan 8.290 nan 0.000 0.458 177 A N 1.798 124.617 122.820 -0.002 0.000 2.448 177 A HA 0.100 4.423 4.320 0.005 0.000 0.239 177 A C 0.139 177.708 177.584 -0.025 0.000 1.080 177 A CA -0.447 51.578 52.037 -0.019 0.000 0.779 177 A CB 0.132 19.121 19.000 -0.018 0.000 1.026 177 A HN 0.745 nan 8.150 nan 0.000 0.499 178 E N 0.616 120.786 120.200 -0.051 0.000 2.652 178 E HA 0.184 4.536 4.350 0.005 0.000 0.255 178 E C 0.193 176.771 176.600 -0.038 0.000 0.952 178 E CA 1.194 57.548 56.400 -0.077 0.000 0.947 178 E CB 0.128 29.784 29.700 -0.074 0.000 0.912 178 E HN 0.770 nan 8.360 nan 0.000 0.489 179 S N 0.826 116.506 115.700 -0.032 0.000 2.567 179 S HA 0.500 4.973 4.470 0.005 0.000 0.270 179 S C -0.608 174.071 174.600 0.132 0.000 1.152 179 S CA -0.875 57.355 58.200 0.051 0.000 0.835 179 S CB 1.564 64.821 63.200 0.095 0.000 1.115 179 S HN 0.407 nan 8.310 nan 0.000 0.459 180 S N 0.918 116.689 115.700 0.118 0.000 2.664 180 S HA 0.645 5.118 4.470 0.005 0.000 0.304 180 S C 0.861 175.515 174.600 0.090 0.000 1.099 180 S CA -1.126 57.168 58.200 0.156 0.000 1.003 180 S CB 0.779 64.020 63.200 0.069 0.000 1.092 180 S HN 0.736 nan 8.310 nan 0.000 0.525 181 L N 0.754 121.998 121.223 0.034 0.000 2.141 181 L HA -0.002 4.341 4.340 0.005 0.000 0.209 181 L C 2.420 179.227 176.870 -0.105 0.000 1.094 181 L CA 0.676 55.401 54.840 -0.192 0.000 0.763 181 L CB -0.631 41.106 42.059 -0.537 0.000 0.908 181 L HN 0.709 nan 8.230 nan 0.000 0.437 182 L N 0.172 121.392 121.223 -0.005 0.000 2.079 182 L HA -0.258 4.085 4.340 0.005 0.000 0.210 182 L C 1.980 178.789 176.870 -0.101 0.000 1.081 182 L CA 1.843 56.652 54.840 -0.052 0.000 0.752 182 L CB -0.618 41.434 42.059 -0.011 0.000 0.896 182 L HN 0.216 nan 8.230 nan 0.000 0.433 183 D N -0.544 119.809 120.400 -0.079 0.000 2.221 183 D HA -0.173 4.470 4.640 0.005 0.000 0.204 183 D C 2.144 178.373 176.300 -0.119 0.000 0.982 183 D CA 1.419 55.374 54.000 -0.076 0.000 0.857 183 D CB -0.076 40.686 40.800 -0.063 0.000 0.934 183 D HN 0.426 nan 8.370 nan 0.000 0.475 184 L N -0.302 120.776 121.223 -0.242 0.000 2.446 184 L HA 0.115 4.458 4.340 0.005 0.000 0.219 184 L C 0.987 177.748 176.870 -0.183 0.000 1.116 184 L CA 0.128 54.752 54.840 -0.359 0.000 0.844 184 L CB 0.075 41.746 42.059 -0.648 0.000 0.970 184 L HN -0.101 nan 8.230 nan 0.000 0.457 185 L N -0.651 120.406 121.223 -0.277 0.000 2.375 185 L HA 0.340 4.683 4.340 0.005 0.000 0.268 185 L C -1.456 175.272 176.870 -0.237 0.000 1.058 185 L CA -1.978 52.606 54.840 -0.427 0.000 0.803 185 L CB 0.470 42.205 42.059 -0.540 0.000 1.212 185 L HN -0.185 nan 8.230 nan 0.000 0.451 186 P HA -0.087 nan 4.420 nan 0.000 0.224 186 P C 0.499 177.735 177.300 -0.105 0.000 1.268 186 P CA 0.211 63.254 63.100 -0.095 0.000 0.686 186 P CB 0.084 31.766 31.700 -0.030 0.000 0.830 187 E N -1.178 119.054 120.200 0.054 0.000 4.809 187 E HA -0.297 4.056 4.350 0.005 0.000 0.177 187 E C 0.261 176.930 176.600 0.116 0.000 0.994 187 E CA 1.890 58.336 56.400 0.077 0.000 1.398 187 E CB -2.314 27.424 29.700 0.064 0.000 1.720 187 E HN 0.551 nan 8.360 nan 0.000 0.335 188 K N 1.070 121.536 120.400 0.110 0.000 2.751 188 K HA 0.341 4.663 4.320 0.005 0.000 0.252 188 K C 0.408 177.141 176.600 0.222 0.000 1.277 188 K CA 0.519 56.900 56.287 0.157 0.000 1.226 188 K CB 0.357 32.921 32.500 0.106 0.000 1.658 188 K HN 0.151 nan 8.250 nan 0.000 0.303 189 R N -0.888 119.797 120.500 0.308 0.000 3.928 189 R HA -0.180 4.163 4.340 0.005 0.000 0.417 189 R C -0.323 175.942 176.300 -0.058 0.000 0.647 189 R CA 1.828 58.002 56.100 0.125 0.000 1.610 189 R CB -2.095 28.157 30.300 -0.081 0.000 2.164 189 R HN 0.684 nan 8.270 nan 0.000 0.406 190 H N -0.245 118.903 119.070 0.130 0.000 2.556 190 H HA 0.612 5.170 4.556 0.005 0.000 0.310 190 H C -0.022 175.271 175.328 -0.059 0.000 1.057 190 H CA 0.241 56.230 56.048 -0.098 0.000 1.264 190 H CB 0.524 30.235 29.762 -0.086 0.000 1.404 190 H HN 0.574 nan 8.280 nan 0.000 0.462 191 Y N 0.516 120.652 120.300 -0.273 0.000 2.670 191 Y HA 0.601 5.153 4.550 0.004 0.000 0.334 191 Y C -1.846 173.661 175.900 -0.655 0.000 1.185 191 Y CA -1.884 55.929 58.100 -0.479 0.000 1.053 191 Y CB 0.830 38.934 38.460 -0.593 0.000 1.298 191 Y HN 0.210 nan 8.280 nan 0.000 0.459 192 F N 1.202 121.193 119.950 0.069 0.000 2.458 192 F HA 0.801 5.332 4.527 0.007 0.000 0.330 192 F C 0.012 175.889 175.800 0.127 0.000 1.082 192 F CA -0.653 57.377 58.000 0.051 0.000 0.995 192 F CB 1.952 40.955 39.000 0.006 0.000 1.170 192 F HN 0.522 nan 8.300 nan 0.000 0.478 193 R N 2.549 123.242 120.500 0.322 0.000 2.574 193 R HA 0.582 4.925 4.340 0.005 0.000 0.288 193 R C -2.024 174.465 176.300 0.314 0.000 1.004 193 R CA -0.874 55.379 56.100 0.254 0.000 0.895 193 R CB 0.891 31.305 30.300 0.190 0.000 1.191 193 R HN 0.652 nan 8.270 nan 0.000 0.444 194 Y N 1.259 121.634 120.300 0.124 0.000 2.705 194 Y HA 0.613 5.166 4.550 0.003 0.000 0.332 194 Y C -1.943 174.056 175.900 0.165 0.000 1.221 194 Y CA -1.451 56.718 58.100 0.115 0.000 1.059 194 Y CB 1.196 39.705 38.460 0.083 0.000 1.298 194 Y HN 0.355 nan 8.280 nan 0.000 0.459 195 L N 2.221 123.503 121.223 0.100 0.000 2.282 195 L HA 0.840 5.183 4.340 0.005 0.000 0.288 195 L C 0.330 177.279 176.870 0.132 0.000 1.033 195 L CA 0.021 54.882 54.840 0.035 0.000 0.807 195 L CB 1.208 43.314 42.059 0.079 0.000 1.209 195 L HN 1.086 nan 8.230 nan 0.000 0.423 196 G N 1.340 110.219 108.800 0.132 0.000 3.000 196 G HA2 0.555 4.517 3.960 0.005 0.000 0.170 196 G HA3 0.555 4.517 3.960 0.005 0.000 0.170 196 G C -1.151 173.918 174.900 0.283 0.000 1.160 196 G CA 0.237 45.505 45.100 0.280 0.000 0.945 196 G HN 0.568 nan 8.290 nan 0.000 0.593 197 S N -1.133 114.807 115.700 0.399 0.000 2.671 197 S HA 0.740 5.213 4.470 0.005 0.000 0.299 197 S C -0.368 174.475 174.600 0.405 0.000 1.116 197 S CA -0.714 57.663 58.200 0.296 0.000 0.912 197 S CB 1.279 64.593 63.200 0.189 0.000 1.130 197 S HN 0.618 nan 8.310 nan 0.000 0.501 198 L N 1.707 123.064 121.223 0.223 0.000 2.485 198 L HA 0.223 4.566 4.340 0.005 0.000 0.275 198 L C 1.708 178.714 176.870 0.226 0.000 1.207 198 L CA 0.018 54.990 54.840 0.219 0.000 0.855 198 L CB 0.573 42.674 42.059 0.071 0.000 1.114 198 L HN 1.077 nan 8.230 nan 0.000 0.485 199 T N -3.031 111.699 114.554 0.293 0.000 3.144 199 T HA 0.070 4.423 4.350 0.005 0.000 0.249 199 T C 0.520 175.319 174.700 0.165 0.000 1.089 199 T CA 0.087 62.331 62.100 0.239 0.000 0.989 199 T CB -0.413 68.597 68.868 0.236 0.000 0.992 199 T HN 0.748 nan 8.240 nan 0.000 0.540 200 T N -1.488 112.986 114.554 -0.133 0.000 2.901 200 T HA 0.640 4.993 4.350 0.005 0.000 0.293 200 T C -3.398 170.720 174.700 -0.969 0.000 1.084 200 T CA -2.457 59.133 62.100 -0.850 0.000 1.008 200 T CB 1.648 69.998 68.868 -0.862 0.000 1.170 200 T HN -0.231 nan 8.240 nan 0.000 0.509 201 P HA 0.110 nan 4.420 nan 0.000 0.265 201 P C 0.991 177.914 177.300 -0.628 0.000 1.187 201 P CA -0.038 62.435 63.100 -1.046 0.000 0.766 201 P CB 0.289 31.151 31.700 -1.397 0.000 0.820 202 T N -1.737 112.620 114.554 -0.328 0.000 3.219 202 T HA 0.052 4.405 4.350 0.005 0.000 0.249 202 T C 0.465 175.069 174.700 -0.160 0.000 1.099 202 T CA -0.155 61.803 62.100 -0.238 0.000 0.988 202 T CB -1.398 67.394 68.868 -0.125 0.000 0.999 202 T HN 0.528 nan 8.240 nan 0.000 0.550 203 c N 1.586 120.087 118.600 -0.164 0.000 4.432 203 c HA -0.126 4.447 4.570 0.005 0.000 0.294 203 c C 0.072 174.166 174.090 0.006 0.000 1.398 203 c CA -0.403 55.897 56.329 -0.048 0.000 1.988 203 c CB -2.958 39.552 42.510 -0.000 0.000 1.251 203 c HN 0.623 nan 8.230 nan 0.000 0.791 204 D N 1.207 121.604 120.400 -0.005 0.000 2.455 204 D HA 0.181 4.824 4.640 0.005 0.000 0.241 204 D C 0.739 177.065 176.300 0.043 0.000 1.138 204 D CA 0.586 54.593 54.000 0.013 0.000 0.877 204 D CB 0.562 41.364 40.800 0.002 0.000 1.187 204 D HN 0.547 nan 8.370 nan 0.000 0.451 205 E N 1.917 122.145 120.200 0.047 0.000 2.110 205 E HA 0.035 4.388 4.350 0.005 0.000 0.300 205 E C 0.544 177.173 176.600 0.048 0.000 1.278 205 E CA -0.052 56.387 56.400 0.065 0.000 1.365 205 E CB 0.049 29.787 29.700 0.064 0.000 1.283 205 E HN 0.395 nan 8.360 nan 0.000 0.490 206 K N -0.888 119.534 120.400 0.037 0.000 2.665 206 K HA 0.189 4.512 4.320 0.005 0.000 0.194 206 K C -0.407 176.181 176.600 -0.019 0.000 1.135 206 K CA -0.253 56.042 56.287 0.015 0.000 1.089 206 K CB 0.756 33.263 32.500 0.012 0.000 0.817 206 K HN -0.051 nan 8.250 nan 0.000 0.506 207 V N 1.837 121.721 119.914 -0.049 0.000 2.417 207 V HA 0.249 4.372 4.120 0.005 0.000 0.291 207 V C -0.360 175.590 176.094 -0.240 0.000 1.024 207 V CA -1.036 61.133 62.300 -0.219 0.000 0.861 207 V CB 1.765 33.348 31.823 -0.400 0.000 0.985 207 V HN 0.173 nan 8.190 nan 0.000 0.436 208 V N 6.287 126.034 119.914 -0.278 0.000 2.385 208 V HA 0.422 4.545 4.120 0.005 0.000 0.269 208 V C -0.791 175.049 176.094 -0.423 0.000 1.043 208 V CA -0.384 61.759 62.300 -0.262 0.000 0.906 208 V CB 0.516 32.234 31.823 -0.176 0.000 0.995 208 V HN 0.869 nan 8.190 nan 0.000 0.467 209 W N 4.272 125.334 121.300 -0.396 0.000 2.376 209 W HA 0.612 5.277 4.660 0.009 0.000 0.322 209 W C 0.310 176.646 176.519 -0.304 0.000 1.160 209 W CA -0.304 56.792 57.345 -0.416 0.000 1.218 209 W CB 1.755 30.784 29.460 -0.719 0.000 1.205 209 W HN 0.433 nan 8.180 nan 0.000 0.559 210 T N 2.549 117.084 114.554 -0.032 0.000 2.881 210 T HA 0.439 4.792 4.350 0.005 0.000 0.291 210 T C -1.146 173.407 174.700 -0.245 0.000 0.990 210 T CA -0.644 61.337 62.100 -0.200 0.000 0.976 210 T CB 1.136 69.724 68.868 -0.467 0.000 0.970 210 T HN 0.059 nan 8.240 nan 0.000 0.438 211 V N 4.457 124.258 119.914 -0.188 0.000 2.350 211 V HA 0.455 4.578 4.120 0.005 0.000 0.285 211 V C -0.505 175.505 176.094 -0.140 0.000 1.014 211 V CA -0.941 61.277 62.300 -0.137 0.000 0.831 211 V CB 0.437 32.209 31.823 -0.086 0.000 1.000 211 V HN 0.799 nan 8.190 nan 0.000 0.433 212 F N 3.491 123.383 119.950 -0.096 0.000 2.484 212 F HA 0.317 4.846 4.527 0.003 0.000 0.360 212 F C 1.579 177.434 175.800 0.092 0.000 1.101 212 F CA 0.033 58.028 58.000 -0.009 0.000 1.251 212 F CB 0.638 39.560 39.000 -0.131 0.000 1.132 212 F HN 0.443 nan 8.300 nan 0.000 0.570 213 R N 0.901 121.567 120.500 0.276 0.000 2.090 213 R HA -0.043 4.299 4.340 0.005 0.000 0.228 213 R C 0.099 176.516 176.300 0.195 0.000 1.110 213 R CA 0.826 57.083 56.100 0.260 0.000 0.973 213 R CB 0.114 30.510 30.300 0.160 0.000 0.869 213 R HN 0.531 nan 8.270 nan 0.000 0.440 214 E N 2.247 122.574 120.200 0.213 0.000 2.217 214 E HA 0.154 4.507 4.350 0.005 0.000 0.279 214 E C -2.265 174.418 176.600 0.139 0.000 1.068 214 E CA -2.113 54.385 56.400 0.163 0.000 0.882 214 E CB 1.263 31.064 29.700 0.168 0.000 1.039 214 E HN 0.246 nan 8.360 nan 0.000 0.418 215 P HA 0.180 nan 4.420 nan 0.000 0.275 215 P C 0.073 177.415 177.300 0.071 0.000 1.228 215 P CA -0.184 62.939 63.100 0.038 0.000 0.786 215 P CB 0.640 32.398 31.700 0.097 0.000 0.927 216 I N 2.160 122.764 120.570 0.056 0.000 2.581 216 I HA 0.110 4.283 4.170 0.005 0.000 0.288 216 I C 0.799 176.895 176.117 -0.036 0.000 1.047 216 I CA -0.029 61.272 61.300 0.002 0.000 1.374 216 I CB 0.395 38.380 38.000 -0.026 0.000 1.423 216 I HN 0.206 nan 8.210 nan 0.000 0.549 217 Q N 5.426 125.190 119.800 -0.060 0.000 2.322 217 Q HA 0.567 4.910 4.340 0.005 0.000 0.265 217 Q C -1.387 174.525 176.000 -0.147 0.000 0.985 217 Q CA -0.867 54.893 55.803 -0.070 0.000 0.849 217 Q CB 2.536 31.261 28.738 -0.023 0.000 1.274 217 Q HN 0.366 nan 8.270 nan 0.000 0.449 218 L N 0.996 122.115 121.223 -0.172 0.000 2.319 218 L HA 0.338 4.681 4.340 0.005 0.000 0.267 218 L C 0.032 176.872 176.870 -0.051 0.000 1.011 218 L CA -0.713 54.023 54.840 -0.173 0.000 0.818 218 L CB 1.257 43.148 42.059 -0.280 0.000 1.316 218 L HN 0.596 nan 8.230 nan 0.000 0.432 219 H N 1.826 120.849 119.070 -0.079 0.000 2.790 219 H HA 0.056 4.615 4.556 0.004 0.000 0.358 219 H C 1.094 176.394 175.328 -0.047 0.000 1.103 219 H CA 0.631 56.650 56.048 -0.048 0.000 1.426 219 H CB 0.961 30.704 29.762 -0.031 0.000 1.424 219 H HN 0.558 nan 8.280 nan 0.000 0.599 220 R N 2.399 122.861 120.500 -0.063 0.000 2.113 220 R HA -0.260 4.083 4.340 0.005 0.000 0.244 220 R C 1.940 178.341 176.300 0.168 0.000 1.142 220 R CA 2.487 58.610 56.100 0.038 0.000 0.953 220 R CB -0.062 30.216 30.300 -0.037 0.000 0.860 220 R HN 0.782 nan 8.270 nan 0.000 0.438 221 E N 0.174 120.593 120.200 0.365 0.000 2.153 221 E HA -0.225 4.128 4.350 0.005 0.000 0.194 221 E C 1.848 178.482 176.600 0.056 0.000 0.988 221 E CA 1.584 58.059 56.400 0.124 0.000 0.811 221 E CB -0.330 29.366 29.700 -0.007 0.000 0.746 221 E HN 0.527 nan 8.360 nan 0.000 0.466 222 Q N 0.210 120.056 119.800 0.076 0.000 2.079 222 Q HA -0.018 4.325 4.340 0.005 0.000 0.200 222 Q C 2.354 178.432 176.000 0.129 0.000 0.974 222 Q CA 1.532 57.371 55.803 0.061 0.000 0.840 222 Q CB -0.168 28.605 28.738 0.058 0.000 0.898 222 Q HN 0.409 nan 8.270 nan 0.000 0.430 223 I N 0.564 121.181 120.570 0.077 0.000 2.202 223 I HA -0.277 3.895 4.170 0.005 0.000 0.242 223 I C 2.115 178.279 176.117 0.078 0.000 1.091 223 I CA 1.043 62.367 61.300 0.041 0.000 1.368 223 I CB -0.235 37.742 38.000 -0.038 0.000 1.058 223 I HN 0.186 nan 8.210 nan 0.000 0.410 224 L N 0.677 121.932 121.223 0.053 0.000 2.187 224 L HA -0.205 4.138 4.340 0.005 0.000 0.213 224 L C 2.828 179.704 176.870 0.010 0.000 1.100 224 L CA 1.025 55.888 54.840 0.039 0.000 0.765 224 L CB -0.713 41.364 42.059 0.030 0.000 0.904 224 L HN 0.266 nan 8.230 nan 0.000 0.437 225 A N -0.008 122.801 122.820 -0.018 0.000 1.986 225 A HA -0.221 4.101 4.320 0.005 0.000 0.220 225 A C 1.734 179.168 177.584 -0.250 0.000 1.171 225 A CA 1.399 53.349 52.037 -0.144 0.000 0.640 225 A CB -0.855 18.011 19.000 -0.224 0.000 0.811 225 A HN 0.376 nan 8.150 nan 0.000 0.451 226 F N 0.506 120.247 119.950 -0.349 0.000 2.772 226 F HA -0.034 4.496 4.527 0.004 0.000 0.301 226 F C 1.668 177.309 175.800 -0.263 0.000 1.250 226 F CA 0.913 58.566 58.000 -0.579 0.000 1.441 226 F CB -0.863 37.293 39.000 -1.408 0.000 1.112 226 F HN 0.374 nan 8.300 nan 0.000 0.563 227 Q N -0.478 119.283 119.800 -0.065 0.000 1.834 227 Q HA -0.420 3.923 4.340 0.005 0.000 0.170 227 Q C 1.580 177.492 176.000 -0.147 0.000 0.904 227 Q CA 2.436 58.183 55.803 -0.093 0.000 1.535 227 Q CB -0.672 28.035 28.738 -0.051 0.000 1.837 227 Q HN 0.507 nan 8.270 nan 0.000 0.639 228 K N -0.776 119.518 120.400 -0.177 0.000 2.391 228 K HA 0.262 4.585 4.320 0.005 0.000 0.197 228 K C 0.131 176.636 176.600 -0.158 0.000 1.087 228 K CA 0.023 56.228 56.287 -0.137 0.000 1.012 228 K CB 0.735 33.148 32.500 -0.146 0.000 0.925 228 K HN 0.053 nan 8.250 nan 0.000 0.547 229 L N 0.832 121.899 121.223 -0.260 0.000 2.334 229 L HA 0.462 4.805 4.340 0.005 0.000 0.273 229 L C -0.986 175.633 176.870 -0.419 0.000 1.013 229 L CA -1.148 53.593 54.840 -0.164 0.000 0.816 229 L CB 1.056 43.123 42.059 0.013 0.000 1.278 229 L HN -0.086 nan 8.230 nan 0.000 0.431 230 Y N -0.367 119.938 120.300 0.007 0.000 2.512 230 Y HA 0.275 4.828 4.550 0.005 0.000 0.348 230 Y C 0.027 175.922 175.900 -0.008 0.000 0.990 230 Y CA -0.574 57.530 58.100 0.008 0.000 1.033 230 Y CB 1.587 40.073 38.460 0.042 0.000 1.259 230 Y HN 0.318 nan 8.280 nan 0.000 0.461 231 Y N 0.260 120.680 120.300 0.200 0.000 2.373 231 Y HA -0.084 4.468 4.550 0.002 0.000 0.293 231 Y C 0.541 176.483 175.900 0.070 0.000 1.129 231 Y CA 0.839 59.003 58.100 0.106 0.000 1.226 231 Y CB 0.143 38.659 38.460 0.093 0.000 1.000 231 Y HN 0.522 nan 8.280 nan 0.000 0.549 232 D N -0.968 119.586 120.400 0.257 0.000 2.575 232 D HA 0.235 4.878 4.640 0.005 0.000 0.236 232 D C -0.681 175.658 176.300 0.066 0.000 1.075 232 D CA -0.781 53.295 54.000 0.128 0.000 0.860 232 D CB 1.640 42.502 40.800 0.104 0.000 1.475 232 D HN -0.042 nan 8.370 nan 0.000 0.474 237 Q N -0.027 119.640 119.800 -0.222 0.000 2.453 237 Q HA -0.244 4.098 4.340 0.005 0.000 0.294 237 Q C 0.572 176.354 176.000 -0.362 0.000 1.295 237 Q CA 1.286 56.708 55.803 -0.636 0.000 0.853 237 Q CB -2.044 26.106 28.738 -0.980 0.000 1.193 237 Q HN 0.537 nan 8.270 nan 0.000 0.461 238 T N -5.307 109.234 114.554 -0.022 0.000 2.990 238 T HA 0.312 4.665 4.350 0.005 0.000 0.250 238 T C 0.553 175.383 174.700 0.216 0.000 1.041 238 T CA 0.401 62.554 62.100 0.089 0.000 1.010 238 T CB 0.653 69.551 68.868 0.051 0.000 1.003 238 T HN 0.086 nan 8.240 nan 0.000 0.499 239 V N 2.485 122.585 119.914 0.310 0.000 2.350 239 V HA 0.477 4.600 4.120 0.005 0.000 0.285 239 V C -0.028 176.315 176.094 0.416 0.000 1.014 239 V CA -1.017 61.485 62.300 0.336 0.000 0.831 239 V CB 1.174 33.178 31.823 0.301 0.000 1.000 239 V HN 0.305 nan 8.190 nan 0.000 0.433 240 S N 5.165 121.013 115.700 0.246 0.000 2.560 240 S HA 0.283 4.756 4.470 0.005 0.000 0.284 240 S C 0.092 174.670 174.600 -0.037 0.000 1.327 240 S CA -0.165 58.005 58.200 -0.050 0.000 1.055 240 S CB 0.493 63.653 63.200 -0.067 0.000 0.868 240 S HN 0.792 nan 8.310 nan 0.000 0.506 241 M N 5.010 124.447 119.600 -0.272 0.000 2.220 241 M HA 0.228 4.711 4.480 0.005 0.000 0.343 241 M C -0.349 175.822 176.300 -0.214 0.000 1.470 241 M CA 0.311 55.230 55.300 -0.636 0.000 1.161 241 M CB -0.541 31.788 32.600 -0.452 0.000 1.737 241 M HN 0.748 nan 8.290 nan 0.000 0.464 242 K N 2.905 123.132 120.400 -0.288 0.000 2.658 242 K HA 0.292 4.615 4.320 0.005 0.000 0.293 242 K C -1.088 175.410 176.600 -0.169 0.000 1.026 242 K CA -0.918 55.215 56.287 -0.256 0.000 0.871 242 K CB 0.681 33.216 32.500 0.059 0.000 1.524 242 K HN 0.556 nan 8.250 nan 0.000 0.400 243 D N 0.992 121.254 120.400 -0.229 0.000 2.751 243 D HA -0.142 4.501 4.640 0.005 0.000 0.233 243 D C -0.666 175.450 176.300 -0.306 0.000 1.149 243 D CA 1.276 55.181 54.000 -0.159 0.000 0.682 243 D CB -1.155 39.633 40.800 -0.020 0.000 1.068 243 D HN 0.713 nan 8.370 nan 0.000 0.429 244 N N -0.124 118.229 118.700 -0.580 0.000 3.254 244 N HA 0.181 4.924 4.740 0.005 0.000 0.308 244 N C -0.533 174.452 175.510 -0.876 0.000 1.281 244 N CA -0.122 52.224 53.050 -1.174 0.000 1.212 244 N CB 0.573 38.589 38.487 -0.785 0.000 1.478 244 N HN 0.026 nan 8.380 nan 0.000 0.548 245 V N 0.702 120.287 119.914 -0.548 0.000 2.483 245 V HA 0.326 4.449 4.120 0.005 0.000 0.297 245 V C 0.331 176.498 176.094 0.122 0.000 1.027 245 V CA -1.023 61.217 62.300 -0.100 0.000 0.855 245 V CB 1.896 33.685 31.823 -0.057 0.000 0.995 245 V HN 0.450 nan 8.190 nan 0.000 0.424 246 R N 5.900 126.526 120.500 0.209 0.000 2.438 246 R HA 0.340 4.683 4.340 0.005 0.000 0.287 246 R C -2.360 173.928 176.300 -0.020 0.000 1.077 246 R CA -1.336 54.850 56.100 0.143 0.000 1.034 246 R CB 1.079 31.488 30.300 0.181 0.000 0.993 246 R HN 0.411 nan 8.270 nan 0.000 0.459 247 P HA -0.049 nan 4.420 nan 0.000 0.268 247 P C -0.418 176.826 177.300 -0.093 0.000 1.208 247 P CA 0.041 63.093 63.100 -0.080 0.000 0.777 247 P CB 0.416 32.049 31.700 -0.112 0.000 0.875 248 L N 2.128 123.307 121.223 -0.075 0.000 2.525 248 L HA -0.009 4.334 4.340 0.005 0.000 0.278 248 L C 1.171 177.984 176.870 -0.094 0.000 1.218 248 L CA 0.378 55.158 54.840 -0.099 0.000 0.878 248 L CB -0.131 41.886 42.059 -0.069 0.000 1.127 248 L HN 0.317 nan 8.230 nan 0.000 0.492 249 Q N 2.465 122.201 119.800 -0.107 0.000 2.248 249 Q HA 0.357 4.700 4.340 0.005 0.000 0.263 249 Q C -0.776 175.176 176.000 -0.080 0.000 1.007 249 Q CA -0.929 54.827 55.803 -0.079 0.000 0.877 249 Q CB 1.704 30.407 28.738 -0.057 0.000 1.315 249 Q HN 0.394 nan 8.270 nan 0.000 0.454 250 Q N 1.358 121.123 119.800 -0.058 0.000 2.288 250 Q HA 0.091 4.434 4.340 0.005 0.000 0.254 250 Q C 0.928 176.893 176.000 -0.058 0.000 0.932 250 Q CA -0.238 55.530 55.803 -0.059 0.000 0.902 250 Q CB 1.058 29.771 28.738 -0.042 0.000 1.203 250 Q HN 0.547 nan 8.270 nan 0.000 0.415 251 L N 2.870 124.043 121.223 -0.083 0.000 2.042 251 L HA -0.140 4.203 4.340 0.005 0.000 0.210 251 L C 1.072 177.921 176.870 -0.034 0.000 1.076 251 L CA 2.592 57.380 54.840 -0.086 0.000 0.749 251 L CB -0.781 41.209 42.059 -0.115 0.000 0.893 251 L HN 1.013 nan 8.230 nan 0.000 0.432 252 G N -1.157 107.625 108.800 -0.029 0.000 2.566 252 G HA2 -0.428 3.535 3.960 0.005 0.000 0.280 252 G HA3 -0.428 3.535 3.960 0.005 0.000 0.280 252 G C 0.557 175.452 174.900 -0.007 0.000 1.225 252 G CA 0.495 45.588 45.100 -0.012 0.000 0.966 252 G HN 0.426 nan 8.290 nan 0.000 0.560 253 Q N 0.656 120.459 119.800 0.005 0.000 2.444 253 Q HA 0.113 4.456 4.340 0.005 0.000 0.206 253 Q C 1.433 177.444 176.000 0.018 0.000 0.948 253 Q CA 0.140 55.948 55.803 0.009 0.000 0.946 253 Q CB 0.122 28.866 28.738 0.011 0.000 1.027 253 Q HN 0.457 nan 8.270 nan 0.000 0.513 254 R N 0.944 121.460 120.500 0.026 0.000 2.679 254 R HA 0.135 4.478 4.340 0.005 0.000 0.269 254 R C 0.431 176.748 176.300 0.028 0.000 1.076 254 R CA 0.472 56.599 56.100 0.046 0.000 1.160 254 R CB 0.417 30.767 30.300 0.084 0.000 1.054 254 R HN 0.028 nan 8.270 nan 0.000 0.507 255 T N -2.545 112.037 114.554 0.047 0.000 2.942 255 T HA 0.560 4.913 4.350 0.005 0.000 0.289 255 T C -0.249 174.491 174.700 0.066 0.000 1.044 255 T CA -0.916 61.205 62.100 0.034 0.000 1.023 255 T CB 1.561 70.448 68.868 0.032 0.000 1.123 255 T HN 0.171 nan 8.240 nan 0.000 0.512 256 V N 2.326 122.267 119.914 0.045 0.000 2.483 256 V HA 0.614 4.737 4.120 0.005 0.000 0.295 256 V C 0.211 176.370 176.094 0.110 0.000 1.035 256 V CA -0.957 61.400 62.300 0.095 0.000 0.896 256 V CB 0.991 32.825 31.823 0.019 0.000 0.986 256 V HN 0.976 nan 8.190 nan 0.000 0.447 257 I N 1.897 122.549 120.570 0.138 0.000 2.910 257 I HA 0.857 5.030 4.170 0.005 0.000 0.310 257 I C -0.566 175.603 176.117 0.088 0.000 1.043 257 I CA -0.903 60.450 61.300 0.089 0.000 1.053 257 I CB 2.201 40.229 38.000 0.048 0.000 1.242 257 I HN 0.737 nan 8.210 nan 0.000 0.452 258 K N 1.442 121.829 120.400 -0.022 0.000 2.512 258 K HA 0.603 4.926 4.320 0.005 0.000 0.263 258 K C -0.855 175.544 176.600 -0.334 0.000 0.966 258 K CA -0.614 55.549 56.287 -0.207 0.000 0.851 258 K CB 1.963 34.337 32.500 -0.209 0.000 1.395 258 K HN 0.850 nan 8.250 nan 0.000 0.440 259 S N 0.000 115.332 115.700 -0.613 0.000 2.498 259 S HA 0.000 4.473 4.470 0.005 0.000 0.327 259 S CA 0.000 57.836 58.200 -0.608 0.000 1.107 259 S CB 0.000 62.561 63.200 -1.065 0.000 0.593 259 S HN 0.000 nan 8.310 nan 0.000 0.517