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 1rfv_1_B DATA FIRST_RESID 4 DATA SEQUENCE ECRVLSIQSH VVRGYVGNRA ATFPLQVLGF EVDAVNSVQF SNHTGYSHWK DATA SEQUENCE GQVLNSDELQ ELYDGLKLNH VNQYDYVLTG YTRDKSFLAM VVDIVQELKQ DATA SEQUENCE QNPRLVYVCD PVMGDQRNGE GAMYVPDDLL PVYREKVVPV ADIITPNQFE DATA SEQUENCE AELLTGRKIH SQEEALEVMD MLHSMGPDTV VITSSNLLSP RGSDYLMALG DATA SEQUENCE SQRTRAPDGS VVTQRIRMEM HKVDAVFVGT GDLFAAMLLA WTHKHPNNLK DATA SEQUENCE VACEKTVSAM HHVLQRTIKC AKAKSGEGVK PSPAQLELRM VQSKKDIESP DATA SEQUENCE EIVVQATVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.545 176.600 -0.092 0.000 1.382 4 E CA 0.000 56.338 56.400 -0.104 0.000 0.976 4 E CB 0.000 29.656 29.700 -0.074 0.000 0.812 5 C N 2.430 121.628 119.300 -0.168 0.000 2.303 5 C HA 0.551 5.011 4.460 0.001 0.000 0.326 5 C C 0.099 175.127 174.990 0.064 0.000 1.285 5 C CA -0.402 58.579 59.018 -0.063 0.000 1.675 5 C CB 0.387 27.994 27.740 -0.223 0.000 2.289 5 C HN 0.650 nan 8.230 nan 0.000 0.512 6 R N 3.002 123.591 120.500 0.149 0.000 2.338 6 R HA 0.687 5.027 4.340 0.001 0.000 0.317 6 R C -1.363 175.159 176.300 0.371 0.000 0.968 6 R CA -0.255 55.964 56.100 0.198 0.000 0.849 6 R CB 0.954 31.295 30.300 0.068 0.000 1.128 6 R HN 0.612 nan 8.270 nan 0.000 0.448 7 V N 5.915 126.027 119.914 0.331 0.000 2.435 7 V HA 0.307 4.428 4.120 0.001 0.000 0.290 7 V C -0.591 175.632 176.094 0.215 0.000 1.030 7 V CA -0.930 61.536 62.300 0.277 0.000 0.881 7 V CB 1.496 33.377 31.823 0.098 0.000 0.983 7 V HN 0.587 nan 8.190 nan 0.000 0.445 8 L N 4.793 126.027 121.223 0.019 0.000 2.264 8 L HA 0.588 4.928 4.340 0.001 0.000 0.287 8 L C 0.146 176.958 176.870 -0.097 0.000 1.039 8 L CA 0.515 55.194 54.840 -0.268 0.000 0.829 8 L CB 1.245 42.758 42.059 -0.909 0.000 1.211 8 L HN 0.667 nan 8.230 nan 0.000 0.427 9 S N 6.288 121.978 115.700 -0.017 0.000 2.433 9 S HA 0.640 5.111 4.470 0.001 0.000 0.310 9 S C -0.394 174.236 174.600 0.049 0.000 1.097 9 S CA -0.603 57.618 58.200 0.034 0.000 1.103 9 S CB 0.256 63.490 63.200 0.056 0.000 0.992 9 S HN 0.539 nan 8.310 nan 0.000 0.469 10 I N 5.434 126.048 120.570 0.074 0.000 2.428 10 I HA 0.405 4.575 4.170 0.001 0.000 0.279 10 I C -0.058 176.166 176.117 0.178 0.000 1.040 10 I CA -0.287 61.086 61.300 0.122 0.000 1.171 10 I CB 0.821 38.884 38.000 0.104 0.000 1.312 10 I HN 0.599 nan 8.210 nan 0.000 0.470 11 Q N 2.801 122.699 119.800 0.162 0.000 2.648 11 Q HA 0.401 4.742 4.340 0.001 0.000 0.300 11 Q C -0.486 175.597 176.000 0.139 0.000 0.954 11 Q CA -0.972 54.928 55.803 0.163 0.000 0.757 11 Q CB 2.273 31.105 28.738 0.157 0.000 1.482 11 Q HN 0.643 nan 8.270 nan 0.000 0.437 12 S N -0.337 115.442 115.700 0.132 0.000 2.580 12 S HA 0.200 4.671 4.470 0.001 0.000 0.266 12 S C -0.596 174.087 174.600 0.138 0.000 1.354 12 S CA -0.080 58.187 58.200 0.111 0.000 1.008 12 S CB 0.506 63.777 63.200 0.119 0.000 0.898 12 S HN 0.667 nan 8.310 nan 0.000 0.555 13 H N -0.372 118.708 119.070 0.017 0.000 2.667 13 H HA 0.610 5.166 4.556 0.001 0.000 0.353 13 H C -0.945 174.387 175.328 0.007 0.000 1.072 13 H CA -0.674 55.379 56.048 0.009 0.000 1.214 13 H CB 1.578 31.334 29.762 -0.010 0.000 1.600 13 H HN 0.761 nan 8.280 nan 0.000 0.527 14 V N 3.308 122.822 119.914 -0.666 0.000 2.604 14 V HA 0.359 4.479 4.120 0.001 0.000 0.305 14 V C 0.680 176.397 176.094 -0.629 0.000 1.043 14 V CA -0.768 61.271 62.300 -0.435 0.000 0.888 14 V CB 0.999 32.690 31.823 -0.220 0.000 0.995 14 V HN 0.702 nan 8.190 nan 0.000 0.429 15 V N 2.136 121.865 119.914 -0.309 0.000 2.255 15 V HA -0.075 4.045 4.120 0.001 0.000 0.247 15 V C 1.458 177.422 176.094 -0.216 0.000 1.051 15 V CA 2.307 64.504 62.300 -0.171 0.000 1.018 15 V CB -0.502 31.283 31.823 -0.064 0.000 0.641 15 V HN 1.020 nan 8.190 nan 0.000 0.445 16 R N -0.640 119.716 120.500 -0.241 0.000 2.664 16 R HA 0.540 4.881 4.340 0.001 0.000 0.286 16 R C 0.125 176.241 176.300 -0.306 0.000 0.967 16 R CA 0.557 56.507 56.100 -0.252 0.000 0.933 16 R CB 1.574 31.749 30.300 -0.208 0.000 1.146 16 R HN 0.507 nan 8.270 nan 0.000 0.468 17 G N 1.597 110.187 108.800 -0.350 0.000 2.698 17 G HA2 -0.257 3.703 3.960 0.001 0.000 0.225 17 G HA3 -0.257 3.703 3.960 0.001 0.000 0.225 17 G C -1.711 172.779 174.900 -0.683 0.000 1.345 17 G CA -0.381 44.539 45.100 -0.299 0.000 0.871 17 G HN 0.539 nan 8.290 nan 0.000 0.540 18 Y N -1.291 119.069 120.300 0.100 0.000 2.327 18 Y HA 0.665 5.216 4.550 0.001 0.000 0.325 18 Y C 0.372 176.326 175.900 0.089 0.000 0.999 18 Y CA -0.454 57.692 58.100 0.078 0.000 1.195 18 Y CB 2.049 40.553 38.460 0.073 0.000 1.132 18 Y HN 0.906 nan 8.280 nan 0.000 0.455 19 V N 2.115 122.111 119.914 0.138 0.000 3.204 19 V HA 0.812 4.932 4.120 0.001 0.000 0.298 19 V C 0.342 176.486 176.094 0.084 0.000 1.328 19 V CA 0.121 62.476 62.300 0.092 0.000 1.035 19 V CB 1.629 33.474 31.823 0.037 0.000 1.095 19 V HN 1.024 nan 8.190 nan 0.000 0.442 20 G N 4.265 113.118 108.800 0.089 0.000 2.634 20 G HA2 -0.411 3.549 3.960 0.001 0.000 0.309 20 G HA3 -0.411 3.549 3.960 0.001 0.000 0.309 20 G C 0.886 175.864 174.900 0.130 0.000 1.265 20 G CA 1.273 46.441 45.100 0.113 0.000 0.998 20 G HN 1.144 nan 8.290 nan 0.000 0.551 21 N N 0.216 118.999 118.700 0.139 0.000 2.348 21 N HA -0.095 4.645 4.740 0.001 0.000 0.185 21 N C 2.391 178.008 175.510 0.178 0.000 1.019 21 N CA 0.799 53.941 53.050 0.154 0.000 0.880 21 N CB -0.103 38.485 38.487 0.168 0.000 0.965 21 N HN 0.311 nan 8.380 nan 0.000 0.437 22 R N 0.321 120.919 120.500 0.164 0.000 2.115 22 R HA 0.037 4.377 4.340 0.001 0.000 0.226 22 R C 1.752 178.248 176.300 0.326 0.000 1.100 22 R CA 0.689 56.900 56.100 0.184 0.000 0.980 22 R CB -0.232 30.061 30.300 -0.012 0.000 0.875 22 R HN 0.206 nan 8.270 nan 0.000 0.445 23 A N 0.020 123.000 122.820 0.267 0.000 2.132 23 A HA 0.224 4.544 4.320 0.001 0.000 0.213 23 A C 1.956 179.647 177.584 0.177 0.000 1.154 23 A CA 1.022 53.213 52.037 0.257 0.000 0.753 23 A CB 0.079 19.200 19.000 0.202 0.000 0.826 23 A HN 0.274 nan 8.150 nan 0.000 0.469 24 A N -1.349 121.562 122.820 0.152 0.000 2.014 24 A HA 0.171 4.491 4.320 0.001 0.000 0.210 24 A C 2.117 179.747 177.584 0.077 0.000 1.188 24 A CA 1.546 53.637 52.037 0.090 0.000 0.731 24 A CB -0.574 18.470 19.000 0.074 0.000 0.858 24 A HN 0.314 nan 8.150 nan 0.000 0.464 25 T N -0.334 114.300 114.554 0.134 0.000 2.668 25 T HA -0.089 4.262 4.350 0.001 0.000 0.262 25 T C 1.653 176.436 174.700 0.139 0.000 1.045 25 T CA 1.561 63.737 62.100 0.127 0.000 1.152 25 T CB -0.461 68.504 68.868 0.161 0.000 0.864 25 T HN 0.388 nan 8.240 nan 0.000 0.419 26 F N 3.203 123.199 119.950 0.076 0.000 2.091 26 F HA -0.063 4.465 4.527 0.001 0.000 0.299 26 F C -1.060 174.752 175.800 0.019 0.000 1.103 26 F CA 0.908 58.942 58.000 0.057 0.000 1.228 26 F CB -1.328 37.715 39.000 0.072 0.000 0.984 26 F HN 0.158 nan 8.300 nan 0.000 0.477 27 P HA -0.180 nan 4.420 nan 0.000 0.215 27 P C 2.158 179.315 177.300 -0.238 0.000 1.157 27 P CA 1.804 64.786 63.100 -0.198 0.000 0.868 27 P CB -0.118 31.543 31.700 -0.065 0.000 0.788 28 L N -1.046 120.068 121.223 -0.183 0.000 2.083 28 L HA -0.205 4.135 4.340 0.001 0.000 0.209 28 L C 2.601 179.446 176.870 -0.042 0.000 1.083 28 L CA 1.522 56.252 54.840 -0.184 0.000 0.752 28 L CB -0.810 41.117 42.059 -0.219 0.000 0.899 28 L HN 0.047 nan 8.230 nan 0.000 0.433 29 Q N -0.462 119.281 119.800 -0.095 0.000 2.046 29 Q HA -0.173 4.168 4.340 0.001 0.000 0.200 29 Q C 2.311 178.215 176.000 -0.162 0.000 0.975 29 Q CA 1.890 57.644 55.803 -0.082 0.000 0.836 29 Q CB -0.236 28.471 28.738 -0.052 0.000 0.896 29 Q HN 0.575 nan 8.270 nan 0.000 0.428 30 V N -1.683 118.024 119.914 -0.345 0.000 2.759 30 V HA -0.118 4.003 4.120 0.001 0.000 0.256 30 V C 1.737 177.722 176.094 -0.182 0.000 1.080 30 V CA 1.295 63.406 62.300 -0.315 0.000 1.101 30 V CB -0.550 30.973 31.823 -0.500 0.000 0.698 30 V HN 0.249 nan 8.190 nan 0.000 0.477 31 L N 1.163 122.298 121.223 -0.147 0.000 2.599 31 L HA 0.436 4.776 4.340 0.001 0.000 0.230 31 L C 1.878 178.707 176.870 -0.068 0.000 1.141 31 L CA 0.827 55.607 54.840 -0.100 0.000 0.877 31 L CB -0.274 41.703 42.059 -0.137 0.000 1.009 31 L HN 0.654 nan 8.230 nan 0.000 0.447 32 G N -0.896 107.854 108.800 -0.083 0.000 2.159 32 G HA2 -0.259 3.701 3.960 0.001 0.000 0.227 32 G HA3 -0.259 3.701 3.960 0.001 0.000 0.227 32 G C 0.021 174.731 174.900 -0.317 0.000 0.986 32 G CA -0.614 44.361 45.100 -0.207 0.000 0.651 32 G HN 0.118 nan 8.290 nan 0.000 0.523 33 F N 0.884 120.728 119.950 -0.177 0.000 2.385 33 F HA 0.639 5.166 4.527 0.001 0.000 0.336 33 F C 0.695 176.437 175.800 -0.095 0.000 1.100 33 F CA -1.144 56.758 58.000 -0.162 0.000 1.116 33 F CB 1.409 40.278 39.000 -0.220 0.000 1.166 33 F HN 0.015 nan 8.300 nan 0.000 0.511 34 E N 2.178 122.430 120.200 0.086 0.000 2.105 34 E HA 0.377 4.727 4.350 0.001 0.000 0.285 34 E C -1.367 175.309 176.600 0.127 0.000 1.055 34 E CA -0.180 56.263 56.400 0.072 0.000 0.843 34 E CB 0.502 30.224 29.700 0.036 0.000 1.067 34 E HN 0.354 nan 8.360 nan 0.000 0.398 35 V N 4.894 124.875 119.914 0.111 0.000 2.370 35 V HA 0.281 4.401 4.120 0.001 0.000 0.283 35 V C -0.513 175.656 176.094 0.126 0.000 1.023 35 V CA -0.889 61.481 62.300 0.118 0.000 0.857 35 V CB 1.577 33.450 31.823 0.084 0.000 0.985 35 V HN 0.600 nan 8.190 nan 0.000 0.443 36 D N 4.173 124.674 120.400 0.168 0.000 2.373 36 D HA 0.624 5.264 4.640 0.001 0.000 0.227 36 D C 0.032 176.392 176.300 0.100 0.000 1.091 36 D CA 0.187 54.287 54.000 0.167 0.000 0.840 36 D CB 1.750 42.741 40.800 0.318 0.000 1.060 36 D HN 0.749 nan 8.370 nan 0.000 0.502 37 A N 2.455 125.323 122.820 0.080 0.000 2.288 37 A HA 0.562 4.883 4.320 0.001 0.000 0.320 37 A C -0.459 177.157 177.584 0.053 0.000 1.217 37 A CA -0.644 51.432 52.037 0.065 0.000 0.840 37 A CB 0.886 19.929 19.000 0.071 0.000 1.179 37 A HN 0.370 nan 8.150 nan 0.000 0.504 38 V N 4.357 124.306 119.914 0.058 0.000 2.347 38 V HA 0.210 4.331 4.120 0.001 0.000 0.280 38 V C -0.454 175.694 176.094 0.091 0.000 1.021 38 V CA -0.929 61.412 62.300 0.068 0.000 0.847 38 V CB 1.226 33.092 31.823 0.072 0.000 0.990 38 V HN 0.849 nan 8.190 nan 0.000 0.444 39 N N 3.185 121.924 118.700 0.065 0.000 2.406 39 N HA 0.100 4.840 4.740 0.001 0.000 0.251 39 N C 1.305 176.858 175.510 0.070 0.000 1.069 39 N CA 0.061 53.153 53.050 0.069 0.000 0.947 39 N CB 1.783 40.281 38.487 0.018 0.000 1.111 39 N HN 0.782 nan 8.380 nan 0.000 0.497 40 S N 0.773 116.517 115.700 0.074 0.000 2.447 40 S HA -0.014 4.456 4.470 0.001 0.000 0.233 40 S C 0.952 175.462 174.600 -0.152 0.000 1.006 40 S CA 0.492 58.667 58.200 -0.041 0.000 0.957 40 S CB -0.239 62.846 63.200 -0.193 0.000 0.773 40 S HN 0.446 nan 8.310 nan 0.000 0.507 41 V N -2.403 117.448 119.914 -0.106 0.000 3.258 41 V HA 0.661 4.782 4.120 0.001 0.000 0.299 41 V C -1.755 174.221 176.094 -0.198 0.000 1.376 41 V CA -1.093 61.068 62.300 -0.231 0.000 1.063 41 V CB 1.856 33.489 31.823 -0.317 0.000 1.103 41 V HN 0.230 nan 8.190 nan 0.000 0.451 42 Q N 1.222 120.799 119.800 -0.372 0.000 2.337 42 Q HA 0.640 4.981 4.340 0.001 0.000 0.260 42 Q C -2.238 173.555 176.000 -0.345 0.000 0.982 42 Q CA -0.379 55.320 55.803 -0.173 0.000 0.734 42 Q CB 1.564 30.283 28.738 -0.031 0.000 1.272 42 Q HN 0.772 nan 8.270 nan 0.000 0.461 43 F N 0.322 120.283 119.950 0.018 0.000 2.541 43 F HA 0.310 4.837 4.527 0.001 0.000 0.331 43 F C 1.632 177.402 175.800 -0.051 0.000 1.057 43 F CA -0.487 57.513 58.000 0.000 0.000 0.975 43 F CB 1.945 40.927 39.000 -0.029 0.000 1.246 43 F HN 0.713 nan 8.300 nan 0.000 0.484 44 S N 0.271 116.098 115.700 0.211 0.000 2.428 44 S HA 0.001 4.471 4.470 0.001 0.000 0.230 44 S C -0.050 174.477 174.600 -0.121 0.000 1.014 44 S CA 1.137 59.351 58.200 0.023 0.000 0.957 44 S CB -0.770 62.442 63.200 0.020 0.000 0.784 44 S HN 0.817 nan 8.310 nan 0.000 0.499 45 N N -0.706 117.915 118.700 -0.132 0.000 3.373 45 N HA 0.322 5.062 4.740 0.001 0.000 0.275 45 N C -1.069 174.307 175.510 -0.223 0.000 1.489 45 N CA -0.801 52.042 53.050 -0.345 0.000 0.872 45 N CB 0.120 38.097 38.487 -0.851 0.000 1.555 45 N HN 0.368 nan 8.380 nan 0.000 0.500 46 H N -2.721 116.259 119.070 -0.149 0.000 2.546 46 H HA 0.402 4.958 4.556 0.001 0.000 0.365 46 H C 0.991 176.193 175.328 -0.211 0.000 1.220 46 H CA 0.121 56.068 56.048 -0.169 0.000 1.386 46 H CB 0.358 30.068 29.762 -0.086 0.000 1.510 46 H HN 0.767 nan 8.280 nan 0.000 0.591 47 T N -2.262 112.105 114.554 -0.311 0.000 3.228 47 T HA 0.025 4.376 4.350 0.001 0.000 0.261 47 T C 1.773 176.423 174.700 -0.083 0.000 1.171 47 T CA 0.357 62.045 62.100 -0.687 0.000 1.056 47 T CB -0.882 67.237 68.868 -1.248 0.000 0.938 47 T HN 0.779 nan 8.240 nan 0.000 0.539 48 G N -0.588 108.442 108.800 0.383 0.000 2.712 48 G HA2 0.179 4.139 3.960 0.001 0.000 0.212 48 G HA3 0.179 4.139 3.960 0.001 0.000 0.212 48 G C 0.065 175.028 174.900 0.105 0.000 1.142 48 G CA -0.335 44.899 45.100 0.223 0.000 0.789 48 G HN 0.571 nan 8.290 nan 0.000 0.535 49 Y N 0.687 121.013 120.300 0.044 0.000 2.295 49 Y HA 0.235 4.785 4.550 0.001 0.000 0.331 49 Y C 2.037 177.996 175.900 0.098 0.000 1.311 49 Y CA -0.073 58.041 58.100 0.024 0.000 1.430 49 Y CB 1.358 39.804 38.460 -0.023 0.000 1.339 49 Y HN 0.082 nan 8.280 nan 0.000 0.552 50 S N -1.087 114.697 115.700 0.140 0.000 2.489 50 S HA 0.005 4.475 4.470 0.001 0.000 0.228 50 S C 0.019 174.371 174.600 -0.414 0.000 0.995 50 S CA 0.639 58.760 58.200 -0.132 0.000 0.934 50 S CB -0.289 62.761 63.200 -0.250 0.000 0.771 50 S HN 0.554 nan 8.310 nan 0.000 0.522 51 H N -0.524 118.617 119.070 0.118 0.000 2.894 51 H HA 0.572 5.128 4.556 0.001 0.000 0.368 51 H C -1.256 174.155 175.328 0.138 0.000 1.181 51 H CA -0.839 55.181 56.048 -0.047 0.000 1.146 51 H CB 1.745 31.470 29.762 -0.062 0.000 1.839 51 H HN 0.501 nan 8.280 nan 0.000 0.557 52 W N 0.458 121.779 121.300 0.035 0.000 3.700 52 W HA 0.587 5.247 4.660 0.000 0.000 0.279 52 W C -2.303 174.191 176.519 -0.042 0.000 1.270 52 W CA -0.877 56.420 57.345 -0.080 0.000 1.216 52 W CB 0.609 29.937 29.460 -0.221 0.000 1.292 52 W HN 0.374 nan 8.180 nan 0.000 0.557 53 K N 2.329 122.910 120.400 0.302 0.000 2.477 53 K HA 0.864 5.184 4.320 0.001 0.000 0.255 53 K C -0.256 176.687 176.600 0.571 0.000 0.952 53 K CA -0.780 55.697 56.287 0.316 0.000 0.826 53 K CB 2.706 35.288 32.500 0.137 0.000 1.331 53 K HN 1.077 nan 8.250 nan 0.000 0.437 54 G N 0.911 110.054 108.800 0.571 0.000 2.317 54 G HA2 0.272 4.232 3.960 0.001 0.000 0.293 54 G HA3 0.272 4.232 3.960 0.001 0.000 0.293 54 G C -2.088 172.808 174.900 -0.006 0.000 1.287 54 G CA -0.743 44.509 45.100 0.253 0.000 0.850 54 G HN 0.327 nan 8.290 nan 0.000 0.515 55 Q N -1.048 118.567 119.800 -0.308 0.000 2.387 55 Q HA 0.721 5.062 4.340 0.001 0.000 0.273 55 Q C -0.054 175.741 176.000 -0.343 0.000 1.089 55 Q CA -0.901 54.778 55.803 -0.207 0.000 0.824 55 Q CB 2.579 31.255 28.738 -0.104 0.000 1.367 55 Q HN 1.014 nan 8.270 nan 0.000 0.443 56 V N -0.680 119.133 119.914 -0.169 0.000 2.769 56 V HA 0.666 4.787 4.120 0.001 0.000 0.312 56 V C -0.769 175.273 176.094 -0.086 0.000 1.058 56 V CA -1.111 61.098 62.300 -0.152 0.000 0.952 56 V CB 1.420 33.211 31.823 -0.055 0.000 1.019 56 V HN 0.615 nan 8.190 nan 0.000 0.445 57 L N 3.500 124.667 121.223 -0.093 0.000 2.309 57 L HA 0.570 4.911 4.340 0.001 0.000 0.282 57 L C 0.024 176.929 176.870 0.059 0.000 1.036 57 L CA 0.106 54.949 54.840 0.005 0.000 0.806 57 L CB 1.487 43.583 42.059 0.062 0.000 1.220 57 L HN 1.044 nan 8.230 nan 0.000 0.429 58 N N 0.348 119.121 118.700 0.122 0.000 2.476 58 N HA 0.252 4.993 4.740 0.001 0.000 0.276 58 N C 0.813 176.485 175.510 0.271 0.000 1.204 58 N CA -0.152 53.001 53.050 0.172 0.000 0.974 58 N CB 0.649 39.195 38.487 0.098 0.000 1.204 58 N HN 0.512 nan 8.380 nan 0.000 0.543 59 S N -0.955 114.899 115.700 0.258 0.000 2.402 59 S HA -0.251 4.220 4.470 0.001 0.000 0.233 59 S C 0.860 175.476 174.600 0.026 0.000 1.030 59 S CA 1.292 59.555 58.200 0.105 0.000 1.003 59 S CB -0.538 62.685 63.200 0.037 0.000 0.813 59 S HN 0.619 nan 8.310 nan 0.000 0.477 60 D N 1.733 122.164 120.400 0.051 0.000 2.123 60 D HA -0.046 4.594 4.640 0.001 0.000 0.200 60 D C 2.078 178.400 176.300 0.038 0.000 0.976 60 D CA 1.288 55.306 54.000 0.031 0.000 0.831 60 D CB -0.308 40.511 40.800 0.032 0.000 0.974 60 D HN 0.657 nan 8.370 nan 0.000 0.469 61 E N 0.401 120.639 120.200 0.064 0.000 2.106 61 E HA -0.135 4.215 4.350 0.001 0.000 0.192 61 E C 2.134 178.776 176.600 0.070 0.000 0.984 61 E CA 0.204 56.643 56.400 0.065 0.000 0.806 61 E CB -0.036 29.710 29.700 0.076 0.000 0.750 61 E HN 0.101 nan 8.360 nan 0.000 0.458 62 L N 1.497 122.768 121.223 0.080 0.000 2.017 62 L HA -0.254 4.086 4.340 0.001 0.000 0.208 62 L C 2.473 179.340 176.870 -0.006 0.000 1.073 62 L CA 2.049 56.897 54.840 0.015 0.000 0.745 62 L CB -0.581 41.348 42.059 -0.217 0.000 0.894 62 L HN 0.025 nan 8.230 nan 0.000 0.432 63 Q N -0.359 119.430 119.800 -0.018 0.000 2.135 63 Q HA -0.251 4.089 4.340 0.001 0.000 0.204 63 Q C 2.087 178.129 176.000 0.070 0.000 0.981 63 Q CA 2.175 57.995 55.803 0.029 0.000 0.856 63 Q CB -0.201 28.540 28.738 0.005 0.000 0.902 63 Q HN 0.685 nan 8.270 nan 0.000 0.425 64 E N -0.021 120.204 120.200 0.042 0.000 2.058 64 E HA -0.202 4.148 4.350 0.001 0.000 0.194 64 E C 2.033 178.650 176.600 0.028 0.000 0.997 64 E CA 1.501 57.918 56.400 0.028 0.000 0.801 64 E CB -0.155 29.558 29.700 0.022 0.000 0.746 64 E HN 0.409 nan 8.360 nan 0.000 0.450 65 L N -0.112 121.139 121.223 0.046 0.000 2.017 65 L HA -0.223 4.117 4.340 0.001 0.000 0.208 65 L C 2.573 179.479 176.870 0.061 0.000 1.073 65 L CA 1.351 56.219 54.840 0.047 0.000 0.745 65 L CB -0.567 41.528 42.059 0.060 0.000 0.894 65 L HN 0.229 nan 8.230 nan 0.000 0.432 66 Y N 1.004 121.287 120.300 -0.029 0.000 2.207 66 Y HA -0.311 4.239 4.550 0.000 0.000 0.287 66 Y C 2.311 178.200 175.900 -0.018 0.000 1.156 66 Y CA 1.728 59.811 58.100 -0.027 0.000 1.182 66 Y CB -0.357 38.067 38.460 -0.059 0.000 0.979 66 Y HN 0.204 nan 8.280 nan 0.000 0.521 67 D N -0.412 119.927 120.400 -0.101 0.000 2.149 67 D HA -0.143 4.497 4.640 0.001 0.000 0.198 67 D C 2.359 178.545 176.300 -0.190 0.000 0.990 67 D CA 1.453 55.351 54.000 -0.170 0.000 0.839 67 D CB -0.700 40.070 40.800 -0.050 0.000 0.948 67 D HN 0.530 nan 8.370 nan 0.000 0.460 68 G N 0.442 109.167 108.800 -0.125 0.000 2.418 68 G HA2 -0.188 3.773 3.960 0.001 0.000 0.217 68 G HA3 -0.188 3.773 3.960 0.001 0.000 0.217 68 G C 1.844 176.660 174.900 -0.141 0.000 1.158 68 G CA 0.413 45.450 45.100 -0.107 0.000 0.771 68 G HN 0.293 nan 8.290 nan 0.000 0.545 69 L N 0.078 121.208 121.223 -0.155 0.000 2.046 69 L HA -0.031 4.310 4.340 0.001 0.000 0.208 69 L C 2.787 179.519 176.870 -0.230 0.000 1.077 69 L CA 1.562 56.318 54.840 -0.140 0.000 0.747 69 L CB -0.387 41.636 42.059 -0.059 0.000 0.896 69 L HN 0.201 nan 8.230 nan 0.000 0.432 70 K N 0.805 120.973 120.400 -0.385 0.000 2.026 70 K HA -0.168 4.152 4.320 0.001 0.000 0.208 70 K C 2.166 178.561 176.600 -0.340 0.000 1.048 70 K CA 1.302 57.364 56.287 -0.375 0.000 0.929 70 K CB -0.110 32.090 32.500 -0.499 0.000 0.713 70 K HN 0.207 nan 8.250 nan 0.000 0.439 71 L N 1.088 122.125 121.223 -0.310 0.000 2.191 71 L HA -0.170 4.170 4.340 0.001 0.000 0.212 71 L C 1.551 178.132 176.870 -0.481 0.000 1.103 71 L CA 0.840 55.480 54.840 -0.334 0.000 0.769 71 L CB -0.287 41.653 42.059 -0.200 0.000 0.908 71 L HN 0.254 nan 8.230 nan 0.000 0.438 72 N N -1.375 117.110 118.700 -0.359 0.000 2.336 72 N HA -0.031 4.709 4.740 0.001 0.000 0.189 72 N C -0.103 175.292 175.510 -0.192 0.000 1.113 72 N CA 0.155 53.051 53.050 -0.257 0.000 0.858 72 N CB 0.138 38.554 38.487 -0.119 0.000 0.970 72 N HN 0.297 nan 8.380 nan 0.000 0.471 73 H N -1.178 117.851 119.070 -0.068 0.000 2.820 73 H HA -0.090 4.466 4.556 0.000 0.000 0.295 73 H C 0.519 175.806 175.328 -0.069 0.000 1.187 73 H CA 0.876 56.887 56.048 -0.063 0.000 1.144 73 H CB -2.013 27.720 29.762 -0.048 0.000 1.354 73 H HN 0.161 nan 8.280 nan 0.000 0.395 74 V N -1.096 118.803 119.914 -0.024 0.000 2.940 74 V HA 0.173 4.293 4.120 0.001 0.000 0.366 74 V C 1.102 177.135 176.094 -0.102 0.000 1.353 74 V CA 0.085 62.349 62.300 -0.061 0.000 1.232 74 V CB 0.671 32.459 31.823 -0.058 0.000 1.278 74 V HN 0.410 nan 8.190 nan 0.000 0.546 75 N N 0.574 119.244 118.700 -0.049 0.000 2.758 75 N HA 0.209 4.949 4.740 0.001 0.000 0.293 75 N C -0.259 175.276 175.510 0.042 0.000 1.273 75 N CA -0.170 52.923 53.050 0.073 0.000 1.022 75 N CB 0.648 39.167 38.487 0.052 0.000 1.334 75 N HN 0.655 nan 8.380 nan 0.000 0.519 76 Q N 0.965 120.623 119.800 -0.237 0.000 2.347 76 Q HA 0.423 4.763 4.340 0.001 0.000 0.262 76 Q C -1.407 174.334 176.000 -0.432 0.000 0.980 76 Q CA -0.309 55.386 55.803 -0.180 0.000 0.867 76 Q CB 1.205 29.861 28.738 -0.136 0.000 1.242 76 Q HN 0.340 nan 8.270 nan 0.000 0.453 77 Y N -0.038 120.296 120.300 0.058 0.000 2.570 77 Y HA 0.343 4.893 4.550 0.000 0.000 0.345 77 Y C 0.485 176.420 175.900 0.059 0.000 1.014 77 Y CA -0.790 57.352 58.100 0.071 0.000 1.063 77 Y CB 1.948 40.456 38.460 0.079 0.000 1.272 77 Y HN 0.561 nan 8.280 nan 0.000 0.477 78 D N -0.078 120.485 120.400 0.272 0.000 2.422 78 D HA 0.058 4.698 4.640 0.001 0.000 0.218 78 D C -0.825 175.478 176.300 0.006 0.000 1.047 78 D CA 1.071 55.161 54.000 0.150 0.000 0.885 78 D CB 0.731 41.682 40.800 0.251 0.000 1.035 78 D HN 0.336 nan 8.370 nan 0.000 0.502 79 Y N -0.218 120.183 120.300 0.169 0.000 2.534 79 Y HA 0.424 4.974 4.550 0.001 0.000 0.345 79 Y C -0.416 175.535 175.900 0.085 0.000 1.031 79 Y CA -0.959 57.216 58.100 0.125 0.000 1.022 79 Y CB 2.272 40.784 38.460 0.086 0.000 1.292 79 Y HN -0.417 nan 8.280 nan 0.000 0.459 80 V N 3.789 123.838 119.914 0.224 0.000 2.656 80 V HA 0.568 4.688 4.120 0.001 0.000 0.307 80 V C -1.362 174.881 176.094 0.248 0.000 1.051 80 V CA -0.726 61.623 62.300 0.083 0.000 0.893 80 V CB 2.054 33.788 31.823 -0.149 0.000 0.999 80 V HN 0.537 nan 8.190 nan 0.000 0.426 81 L N 5.232 126.559 121.223 0.173 0.000 2.406 81 L HA 0.905 5.246 4.340 0.001 0.000 0.272 81 L C -0.145 176.849 176.870 0.207 0.000 0.980 81 L CA 0.306 55.275 54.840 0.215 0.000 0.831 81 L CB 2.168 44.296 42.059 0.116 0.000 1.253 81 L HN 0.881 nan 8.230 nan 0.000 0.406 82 T N 1.154 115.881 114.554 0.288 0.000 2.906 82 T HA 0.977 5.327 4.350 0.001 0.000 0.295 82 T C -0.145 174.689 174.700 0.223 0.000 1.075 82 T CA -0.085 62.170 62.100 0.260 0.000 1.005 82 T CB 1.851 70.917 68.868 0.329 0.000 1.136 82 T HN 0.837 nan 8.240 nan 0.000 0.498 83 G N -0.091 108.843 108.800 0.223 0.000 3.354 83 G HA2 0.428 4.388 3.960 0.001 0.000 0.174 83 G HA3 0.428 4.388 3.960 0.001 0.000 0.174 83 G C -1.145 173.907 174.900 0.254 0.000 1.140 83 G CA -0.869 44.361 45.100 0.216 0.000 0.897 83 G HN 0.819 nan 8.290 nan 0.000 0.685 84 Y N 1.880 122.268 120.300 0.145 0.000 2.811 84 Y HA 0.395 4.946 4.550 0.001 0.000 0.334 84 Y C -0.142 175.843 175.900 0.141 0.000 1.247 84 Y CA 1.071 59.259 58.100 0.146 0.000 1.526 84 Y CB 0.454 38.970 38.460 0.093 0.000 1.284 84 Y HN 0.352 nan 8.280 nan 0.000 0.586 85 T N 7.553 121.796 114.554 -0.518 0.000 2.982 85 T HA 0.285 4.636 4.350 0.001 0.000 0.321 85 T C 0.090 174.471 174.700 -0.532 0.000 1.229 85 T CA -0.989 60.916 62.100 -0.326 0.000 1.044 85 T CB 1.708 70.553 68.868 -0.039 0.000 1.184 85 T HN 0.710 nan 8.240 nan 0.000 0.477 86 R N 1.009 121.323 120.500 -0.310 0.000 2.509 86 R HA 0.180 4.520 4.340 0.001 0.000 0.297 86 R C -0.806 175.457 176.300 -0.061 0.000 0.951 86 R CA -0.056 55.940 56.100 -0.174 0.000 1.103 86 R CB 0.480 30.778 30.300 -0.002 0.000 1.283 86 R HN 0.580 nan 8.270 nan 0.000 0.534 87 D N 1.249 121.615 120.400 -0.057 0.000 2.471 87 D HA 0.058 4.699 4.640 0.001 0.000 0.245 87 D C 0.774 177.087 176.300 0.022 0.000 1.116 87 D CA -0.468 53.534 54.000 0.004 0.000 0.853 87 D CB 1.717 42.532 40.800 0.025 0.000 1.123 87 D HN 0.136 nan 8.370 nan 0.000 0.540 88 K N 1.859 122.253 120.400 -0.011 0.000 2.152 88 K HA -0.147 4.174 4.320 0.001 0.000 0.206 88 K C 1.467 178.059 176.600 -0.014 0.000 1.048 88 K CA 1.095 57.356 56.287 -0.043 0.000 0.933 88 K CB -0.046 32.425 32.500 -0.049 0.000 0.721 88 K HN 0.182 nan 8.250 nan 0.000 0.447 89 S N 0.042 115.758 115.700 0.027 0.000 2.383 89 S HA -0.118 4.352 4.470 0.001 0.000 0.227 89 S C 1.554 176.182 174.600 0.048 0.000 1.026 89 S CA 0.691 58.909 58.200 0.030 0.000 0.981 89 S CB -0.407 62.820 63.200 0.046 0.000 0.818 89 S HN 0.497 nan 8.310 nan 0.000 0.472 90 F N 1.486 121.403 119.950 -0.055 0.000 2.113 90 F HA 0.015 4.542 4.527 0.001 0.000 0.297 90 F C 1.858 177.612 175.800 -0.076 0.000 1.103 90 F CA 1.219 59.187 58.000 -0.053 0.000 1.248 90 F CB -0.435 38.543 39.000 -0.038 0.000 0.999 90 F HN 0.251 nan 8.300 nan 0.000 0.475 91 L N 0.571 121.849 121.223 0.092 0.000 2.046 91 L HA -0.073 4.267 4.340 0.001 0.000 0.208 91 L C 2.413 179.212 176.870 -0.118 0.000 1.077 91 L CA 2.039 56.855 54.840 -0.040 0.000 0.747 91 L CB -1.284 40.682 42.059 -0.155 0.000 0.896 91 L HN 0.152 nan 8.230 nan 0.000 0.432 92 A N -1.124 121.631 122.820 -0.108 0.000 1.933 92 A HA -0.240 4.080 4.320 0.001 0.000 0.218 92 A C 2.286 179.783 177.584 -0.144 0.000 1.175 92 A CA 1.978 53.950 52.037 -0.108 0.000 0.628 92 A CB -0.644 18.308 19.000 -0.079 0.000 0.814 92 A HN 0.521 nan 8.150 nan 0.000 0.444 93 M N -0.200 119.285 119.600 -0.193 0.000 2.175 93 M HA -0.047 4.433 4.480 0.001 0.000 0.264 93 M C 1.808 177.913 176.300 -0.324 0.000 1.063 93 M CA 1.534 56.678 55.300 -0.260 0.000 1.119 93 M CB -0.539 31.861 32.600 -0.333 0.000 1.377 93 M HN 0.101 nan 8.290 nan 0.000 0.415 94 V N -0.838 118.872 119.914 -0.340 0.000 2.343 94 V HA -0.238 3.882 4.120 0.001 0.000 0.247 94 V C 2.341 178.265 176.094 -0.283 0.000 1.051 94 V CA 1.727 63.832 62.300 -0.324 0.000 1.036 94 V CB -0.865 30.829 31.823 -0.215 0.000 0.654 94 V HN 0.382 nan 8.190 nan 0.000 0.451 95 V N 0.188 119.988 119.914 -0.190 0.000 2.407 95 V HA -0.258 3.862 4.120 0.001 0.000 0.248 95 V C 2.269 178.262 176.094 -0.168 0.000 1.055 95 V CA 2.118 64.332 62.300 -0.143 0.000 1.049 95 V CB -0.754 31.030 31.823 -0.065 0.000 0.662 95 V HN 0.546 nan 8.190 nan 0.000 0.455 96 D N 0.164 120.456 120.400 -0.180 0.000 2.097 96 D HA -0.117 4.523 4.640 0.001 0.000 0.195 96 D C 2.105 178.262 176.300 -0.239 0.000 0.989 96 D CA 1.350 55.248 54.000 -0.170 0.000 0.827 96 D CB -0.218 40.488 40.800 -0.157 0.000 0.966 96 D HN 0.387 nan 8.370 nan 0.000 0.456 97 I N 0.498 120.846 120.570 -0.369 0.000 2.226 97 I HA -0.233 3.937 4.170 0.001 0.000 0.245 97 I C 2.389 178.272 176.117 -0.390 0.000 1.100 97 I CA 0.650 61.613 61.300 -0.562 0.000 1.374 97 I CB -0.169 37.390 38.000 -0.734 0.000 1.057 97 I HN -0.096 nan 8.210 nan 0.000 0.413 98 V N 0.509 120.213 119.914 -0.351 0.000 2.295 98 V HA -0.294 3.826 4.120 0.001 0.000 0.246 98 V C 2.432 178.426 176.094 -0.166 0.000 1.049 98 V CA 1.794 63.906 62.300 -0.313 0.000 1.024 98 V CB -0.765 30.780 31.823 -0.463 0.000 0.648 98 V HN 0.478 nan 8.190 nan 0.000 0.447 99 Q N -0.251 119.470 119.800 -0.131 0.000 2.061 99 Q HA -0.288 4.053 4.340 0.001 0.000 0.204 99 Q C 2.361 178.336 176.000 -0.043 0.000 0.984 99 Q CA 2.012 57.777 55.803 -0.064 0.000 0.846 99 Q CB -0.247 28.459 28.738 -0.053 0.000 0.902 99 Q HN 0.727 nan 8.270 nan 0.000 0.421 100 E N 0.786 120.952 120.200 -0.056 0.000 2.077 100 E HA -0.187 4.163 4.350 0.001 0.000 0.193 100 E C 2.009 178.632 176.600 0.039 0.000 0.989 100 E CA 0.695 57.096 56.400 0.002 0.000 0.800 100 E CB 0.012 29.725 29.700 0.021 0.000 0.746 100 E HN 0.302 nan 8.360 nan 0.000 0.452 101 L N 0.477 121.711 121.223 0.019 0.000 2.056 101 L HA -0.151 4.190 4.340 0.001 0.000 0.207 101 L C 2.528 179.426 176.870 0.046 0.000 1.078 101 L CA 1.141 56.023 54.840 0.069 0.000 0.749 101 L CB -0.271 41.823 42.059 0.059 0.000 0.901 101 L HN 0.032 nan 8.230 nan 0.000 0.433 102 K N -0.410 119.996 120.400 0.011 0.000 2.442 102 K HA -0.167 4.153 4.320 0.001 0.000 0.198 102 K C 2.078 178.690 176.600 0.020 0.000 1.044 102 K CA 0.721 57.017 56.287 0.015 0.000 0.948 102 K CB 0.037 32.542 32.500 0.009 0.000 0.762 102 K HN 0.410 nan 8.250 nan 0.000 0.472 103 Q N 0.402 120.216 119.800 0.024 0.000 2.083 103 Q HA -0.132 4.208 4.340 0.001 0.000 0.198 103 Q C 1.900 177.917 176.000 0.029 0.000 0.969 103 Q CA 1.259 57.077 55.803 0.025 0.000 0.838 103 Q CB 0.190 28.944 28.738 0.027 0.000 0.900 103 Q HN 0.444 nan 8.270 nan 0.000 0.436 104 Q N -0.030 119.794 119.800 0.040 0.000 2.187 104 Q HA -0.045 4.295 4.340 0.001 0.000 0.199 104 Q C 0.446 176.464 176.000 0.030 0.000 0.957 104 Q CA 0.553 56.378 55.803 0.038 0.000 0.857 104 Q CB 0.166 28.935 28.738 0.052 0.000 0.929 104 Q HN 0.028 nan 8.270 nan 0.000 0.453 105 N N 0.072 118.792 118.700 0.034 0.000 2.664 105 N HA 0.175 4.915 4.740 0.001 0.000 0.257 105 N C -2.446 173.074 175.510 0.018 0.000 1.108 105 N CA -2.082 50.983 53.050 0.026 0.000 0.822 105 N CB 1.408 39.915 38.487 0.033 0.000 1.199 105 N HN -0.248 nan 8.380 nan 0.000 0.529 106 P HA -0.060 nan 4.420 nan 0.000 0.221 106 P C 0.523 177.826 177.300 0.005 0.000 1.145 106 P CA 1.042 64.149 63.100 0.011 0.000 0.795 106 P CB 0.300 32.007 31.700 0.011 0.000 0.775 107 R N -1.265 119.234 120.500 -0.000 0.000 2.317 107 R HA 0.197 4.537 4.340 0.001 0.000 0.208 107 R C 0.774 177.042 176.300 -0.054 0.000 0.914 107 R CA -0.386 55.705 56.100 -0.016 0.000 1.060 107 R CB -0.490 29.806 30.300 -0.006 0.000 1.015 107 R HN 0.226 nan 8.270 nan 0.000 0.498 108 L N 1.224 122.422 121.223 -0.041 0.000 2.485 108 L HA 0.096 4.436 4.340 0.001 0.000 0.275 108 L C -0.541 176.264 176.870 -0.107 0.000 1.207 108 L CA -0.046 54.748 54.840 -0.076 0.000 0.855 108 L CB 0.746 42.802 42.059 -0.004 0.000 1.114 108 L HN -0.188 nan 8.230 nan 0.000 0.485 109 V N 5.914 125.678 119.914 -0.251 0.000 2.417 109 V HA 0.230 4.351 4.120 0.001 0.000 0.291 109 V C -0.681 175.448 176.094 0.059 0.000 1.024 109 V CA -0.410 61.790 62.300 -0.167 0.000 0.861 109 V CB 1.290 32.872 31.823 -0.401 0.000 0.985 109 V HN 0.651 nan 8.190 nan 0.000 0.436 110 Y N 4.703 125.000 120.300 -0.005 0.000 2.369 110 Y HA 0.641 5.191 4.550 0.001 0.000 0.337 110 Y C -0.512 175.435 175.900 0.078 0.000 0.961 110 Y CA -0.926 57.199 58.100 0.042 0.000 1.186 110 Y CB 1.583 40.056 38.460 0.022 0.000 1.139 110 Y HN 0.427 nan 8.280 nan 0.000 0.494 111 V N 6.977 127.033 119.914 0.237 0.000 2.383 111 V HA 0.214 4.334 4.120 0.001 0.000 0.275 111 V C -0.387 175.636 176.094 -0.117 0.000 1.036 111 V CA -0.580 61.740 62.300 0.032 0.000 0.889 111 V CB 0.950 32.855 31.823 0.138 0.000 0.985 111 V HN 0.905 nan 8.190 nan 0.000 0.459 112 C N 4.789 123.915 119.300 -0.289 0.000 2.396 112 C HA 0.626 5.086 4.460 0.001 0.000 0.321 112 C C -0.677 174.250 174.990 -0.104 0.000 1.233 112 C CA -0.598 58.273 59.018 -0.244 0.000 1.440 112 C CB 0.947 28.374 27.740 -0.522 0.000 2.110 112 C HN 0.940 nan 8.230 nan 0.000 0.473 113 D N 6.858 127.250 120.400 -0.013 0.000 2.454 113 D HA 0.384 5.024 4.640 0.001 0.000 0.225 113 D C -2.149 174.108 176.300 -0.071 0.000 1.081 113 D CA -1.886 52.104 54.000 -0.016 0.000 0.864 113 D CB 1.460 42.298 40.800 0.063 0.000 1.040 113 D HN 0.475 nan 8.370 nan 0.000 0.517 114 P HA 0.058 nan 4.420 nan 0.000 0.237 114 P C -0.249 176.814 177.300 -0.395 0.000 1.788 114 P CA -0.367 62.340 63.100 -0.656 0.000 1.061 114 P CB 0.143 31.321 31.700 -0.870 0.000 1.967 115 V N 4.142 124.007 119.914 -0.082 0.000 2.529 115 V HA 0.076 4.197 4.120 0.001 0.000 0.292 115 V C 1.620 177.799 176.094 0.141 0.000 1.028 115 V CA 0.914 63.285 62.300 0.118 0.000 1.074 115 V CB 0.262 32.294 31.823 0.348 0.000 0.958 115 V HN 0.464 nan 8.190 nan 0.000 0.481 116 M N 2.658 122.340 119.600 0.137 0.000 1.920 116 M HA 0.416 4.897 4.480 0.001 0.000 0.321 116 M C 0.664 176.990 176.300 0.044 0.000 0.935 116 M CA 0.645 56.025 55.300 0.132 0.000 1.128 116 M CB 1.605 34.235 32.600 0.049 0.000 2.120 116 M HN 0.831 nan 8.290 nan 0.000 0.734 117 G N -0.247 108.510 108.800 -0.072 0.000 2.317 117 G HA2 0.308 4.269 3.960 0.001 0.000 0.293 117 G HA3 0.308 4.269 3.960 0.001 0.000 0.293 117 G C -2.451 172.263 174.900 -0.310 0.000 1.287 117 G CA -0.480 44.214 45.100 -0.676 0.000 0.850 117 G HN 0.032 nan 8.290 nan 0.000 0.515 118 D N -1.084 118.978 120.400 -0.563 0.000 2.610 118 D HA 0.464 5.104 4.640 0.001 0.000 0.271 118 D C -0.926 175.093 176.300 -0.468 0.000 1.174 118 D CA -0.331 53.506 54.000 -0.271 0.000 0.949 118 D CB 2.119 42.879 40.800 -0.067 0.000 1.430 118 D HN 0.271 nan 8.370 nan 0.000 0.467 119 Q N 1.798 121.464 119.800 -0.224 0.000 2.644 119 Q HA 0.262 4.602 4.340 0.001 0.000 0.245 119 Q C 0.510 176.442 176.000 -0.113 0.000 1.064 119 Q CA -0.429 55.255 55.803 -0.199 0.000 0.860 119 Q CB 1.669 30.368 28.738 -0.066 0.000 1.145 119 Q HN 0.186 nan 8.270 nan 0.000 0.515 120 R N 1.543 121.970 120.500 -0.120 0.000 2.094 120 R HA -0.224 4.117 4.340 0.001 0.000 0.239 120 R C 1.544 177.812 176.300 -0.054 0.000 1.137 120 R CA 2.753 58.811 56.100 -0.069 0.000 0.943 120 R CB 0.142 30.405 30.300 -0.062 0.000 0.850 120 R HN 0.609 nan 8.270 nan 0.000 0.433 121 N N -4.357 114.309 118.700 -0.057 0.000 2.663 121 N HA 0.161 4.901 4.740 0.001 0.000 0.250 121 N C 1.136 176.626 175.510 -0.033 0.000 1.043 121 N CA 0.994 54.021 53.050 -0.040 0.000 0.929 121 N CB -0.088 38.377 38.487 -0.037 0.000 1.665 121 N HN 0.220 nan 8.380 nan 0.000 0.484 122 G N -0.708 108.068 108.800 -0.040 0.000 2.293 122 G HA2 0.144 4.104 3.960 0.001 0.000 0.180 122 G HA3 0.144 4.104 3.960 0.001 0.000 0.180 122 G C -0.608 174.274 174.900 -0.030 0.000 1.517 122 G CA -0.289 44.796 45.100 -0.024 0.000 0.645 122 G HN 0.181 nan 8.290 nan 0.000 1.119 123 E N 1.001 121.166 120.200 -0.058 0.000 2.175 123 E HA 0.511 4.862 4.350 0.001 0.000 0.278 123 E C 0.002 176.490 176.600 -0.187 0.000 0.969 123 E CA -0.766 55.590 56.400 -0.074 0.000 0.796 123 E CB 2.180 31.848 29.700 -0.054 0.000 1.104 123 E HN 0.176 nan 8.360 nan 0.000 0.395 124 G N 1.336 109.985 108.800 -0.252 0.000 2.527 124 G HA2 0.445 4.405 3.960 0.001 0.000 0.248 124 G HA3 0.445 4.405 3.960 0.001 0.000 0.248 124 G C -0.706 173.818 174.900 -0.626 0.000 1.231 124 G CA -0.339 44.278 45.100 -0.805 0.000 0.838 124 G HN 0.498 nan 8.290 nan 0.000 0.570 125 A N 2.665 124.999 122.820 -0.811 0.000 2.375 125 A HA 0.629 4.950 4.320 0.001 0.000 0.295 125 A C -0.008 177.332 177.584 -0.406 0.000 1.066 125 A CA -0.647 51.156 52.037 -0.390 0.000 0.722 125 A CB 1.063 19.931 19.000 -0.221 0.000 1.206 125 A HN 0.627 nan 8.150 nan 0.000 0.435 126 M N 3.083 122.618 119.600 -0.109 0.000 2.146 126 M HA 0.211 4.691 4.480 0.001 0.000 0.352 126 M C -0.258 176.091 176.300 0.083 0.000 1.343 126 M CA 0.038 55.339 55.300 0.002 0.000 1.115 126 M CB 0.345 33.026 32.600 0.135 0.000 1.657 126 M HN 0.828 nan 8.290 nan 0.000 0.471 127 Y N 1.713 122.104 120.300 0.152 0.000 2.490 127 Y HA 0.154 4.704 4.550 0.001 0.000 0.285 127 Y C 0.926 176.944 175.900 0.197 0.000 1.117 127 Y CA -0.108 58.093 58.100 0.169 0.000 1.262 127 Y CB -0.159 38.446 38.460 0.242 0.000 1.043 127 Y HN 0.300 nan 8.280 nan 0.000 0.553 128 V N 2.586 122.675 119.914 0.292 0.000 2.769 128 V HA 0.349 4.469 4.120 0.001 0.000 0.312 128 V C -2.125 174.042 176.094 0.121 0.000 1.058 128 V CA -2.469 59.935 62.300 0.173 0.000 0.952 128 V CB 1.666 33.547 31.823 0.097 0.000 1.019 128 V HN -0.121 nan 8.190 nan 0.000 0.445 129 P HA 0.059 nan 4.420 nan 0.000 0.266 129 P C 0.079 177.415 177.300 0.059 0.000 1.195 129 P CA 0.090 63.231 63.100 0.068 0.000 0.768 129 P CB 0.625 32.355 31.700 0.050 0.000 0.838 130 D N 1.787 122.221 120.400 0.056 0.000 2.221 130 D HA -0.173 4.468 4.640 0.001 0.000 0.204 130 D C 1.044 177.363 176.300 0.032 0.000 0.982 130 D CA 1.248 55.277 54.000 0.047 0.000 0.857 130 D CB -0.348 40.478 40.800 0.042 0.000 0.934 130 D HN 0.563 nan 8.370 nan 0.000 0.475 131 D N 0.435 120.849 120.400 0.023 0.000 2.390 131 D HA -0.105 4.535 4.640 0.001 0.000 0.235 131 D C 1.776 178.071 176.300 -0.008 0.000 1.040 131 D CA 0.055 54.060 54.000 0.008 0.000 0.923 131 D CB -0.169 40.635 40.800 0.006 0.000 0.886 131 D HN 0.202 nan 8.370 nan 0.000 0.532 132 L N -0.328 120.894 121.223 -0.001 0.000 2.253 132 L HA 0.075 4.416 4.340 0.001 0.000 0.205 132 L C 2.150 179.023 176.870 0.005 0.000 1.078 132 L CA 0.219 55.034 54.840 -0.042 0.000 0.805 132 L CB -0.434 41.606 42.059 -0.032 0.000 0.963 132 L HN 0.016 nan 8.230 nan 0.000 0.459 133 L N 0.906 122.171 121.223 0.071 0.000 2.021 133 L HA -0.182 4.158 4.340 0.001 0.000 0.215 133 L C -0.618 176.291 176.870 0.065 0.000 1.074 133 L CA 2.390 57.286 54.840 0.094 0.000 0.760 133 L CB -1.611 40.466 42.059 0.030 0.000 0.889 133 L HN 0.147 nan 8.230 nan 0.000 0.433 134 P HA -0.109 nan 4.420 nan 0.000 0.217 134 P C 2.033 179.335 177.300 0.003 0.000 1.150 134 P CA 1.355 64.460 63.100 0.009 0.000 0.832 134 P CB 0.006 31.705 31.700 -0.002 0.000 0.787 135 V N -1.826 118.067 119.914 -0.034 0.000 2.358 135 V HA -0.249 3.871 4.120 0.001 0.000 0.246 135 V C 2.173 178.235 176.094 -0.053 0.000 1.047 135 V CA 1.667 63.919 62.300 -0.081 0.000 1.035 135 V CB -1.407 30.313 31.823 -0.173 0.000 0.658 135 V HN 0.101 nan 8.190 nan 0.000 0.452 136 Y N 0.083 120.377 120.300 -0.009 0.000 2.145 136 Y HA -0.220 4.331 4.550 0.001 0.000 0.286 136 Y C 2.927 178.814 175.900 -0.020 0.000 1.145 136 Y CA 1.722 59.815 58.100 -0.013 0.000 1.148 136 Y CB -0.087 38.356 38.460 -0.029 0.000 0.981 136 Y HN 0.041 nan 8.280 nan 0.000 0.507 137 R N 0.346 120.936 120.500 0.150 0.000 2.070 137 R HA -0.183 4.158 4.340 0.001 0.000 0.233 137 R C 1.753 178.079 176.300 0.043 0.000 1.137 137 R CA 2.119 58.258 56.100 0.064 0.000 0.945 137 R CB -0.135 30.184 30.300 0.032 0.000 0.845 137 R HN 0.476 nan 8.270 nan 0.000 0.430 138 E N -1.051 119.170 120.200 0.034 0.000 2.415 138 E HA -0.016 4.335 4.350 0.001 0.000 0.197 138 E C 1.459 178.073 176.600 0.024 0.000 1.007 138 E CA 0.447 56.860 56.400 0.022 0.000 0.890 138 E CB 0.523 30.229 29.700 0.010 0.000 0.891 138 E HN 0.251 nan 8.360 nan 0.000 0.496 139 K N 0.180 120.597 120.400 0.029 0.000 2.344 139 K HA 0.105 4.426 4.320 0.001 0.000 0.200 139 K C 2.045 178.685 176.600 0.067 0.000 1.132 139 K CA 0.255 56.559 56.287 0.027 0.000 0.935 139 K CB 0.619 33.116 32.500 -0.005 0.000 1.089 139 K HN -0.123 nan 8.250 nan 0.000 0.496 140 V N 1.394 121.372 119.914 0.105 0.000 2.256 140 V HA -0.179 3.941 4.120 0.001 0.000 0.240 140 V C 2.267 178.456 176.094 0.157 0.000 1.036 140 V CA 1.333 63.750 62.300 0.195 0.000 1.008 140 V CB -0.434 31.583 31.823 0.324 0.000 0.648 140 V HN -0.021 nan 8.190 nan 0.000 0.453 141 V N 0.673 120.656 119.914 0.114 0.000 2.317 141 V HA -0.213 3.908 4.120 0.001 0.000 0.251 141 V C 0.090 176.203 176.094 0.031 0.000 1.065 141 V CA 2.708 65.027 62.300 0.032 0.000 1.049 141 V CB -2.061 29.767 31.823 0.007 0.000 0.651 141 V HN 0.490 nan 8.190 nan 0.000 0.450 142 P HA -0.109 nan 4.420 nan 0.000 0.221 142 P C 1.495 178.832 177.300 0.063 0.000 1.145 142 P CA 1.623 64.750 63.100 0.045 0.000 0.795 142 P CB -0.031 31.693 31.700 0.040 0.000 0.775 143 V N -4.486 115.489 119.914 0.101 0.000 3.528 143 V HA 0.553 4.673 4.120 0.001 0.000 0.294 143 V C 0.526 176.751 176.094 0.218 0.000 1.404 143 V CA -0.072 62.315 62.300 0.145 0.000 1.065 143 V CB -0.699 31.213 31.823 0.149 0.000 0.904 143 V HN -0.086 nan 8.190 nan 0.000 0.435 144 A N 0.323 123.194 122.820 0.086 0.000 2.354 144 A HA 0.519 4.839 4.320 0.001 0.000 0.269 144 A C 0.670 178.228 177.584 -0.044 0.000 1.109 144 A CA 0.116 52.076 52.037 -0.128 0.000 0.800 144 A CB 0.408 19.216 19.000 -0.319 0.000 1.045 144 A HN 0.476 nan 8.150 nan 0.000 0.489 145 D N 0.859 121.239 120.400 -0.033 0.000 2.379 145 D HA 0.182 4.822 4.640 0.001 0.000 0.218 145 D C -0.067 176.245 176.300 0.019 0.000 1.006 145 D CA 1.168 55.182 54.000 0.023 0.000 0.893 145 D CB 0.441 41.275 40.800 0.056 0.000 1.019 145 D HN 0.524 nan 8.370 nan 0.000 0.503 146 I N 1.983 122.540 120.570 -0.020 0.000 2.534 146 I HA 0.308 4.479 4.170 0.001 0.000 0.288 146 I C -0.666 175.415 176.117 -0.061 0.000 1.077 146 I CA -0.837 60.466 61.300 0.005 0.000 1.051 146 I CB 2.477 40.517 38.000 0.066 0.000 1.234 146 I HN -0.187 nan 8.210 nan 0.000 0.425 147 I N 2.208 122.745 120.570 -0.056 0.000 2.689 147 I HA 0.682 4.852 4.170 0.001 0.000 0.299 147 I C -0.061 176.032 176.117 -0.041 0.000 1.059 147 I CA -0.467 60.780 61.300 -0.089 0.000 1.055 147 I CB 2.409 40.329 38.000 -0.133 0.000 1.243 147 I HN 0.570 nan 8.210 nan 0.000 0.425 148 T N 1.369 115.900 114.554 -0.038 0.000 3.514 148 T HA 0.473 4.823 4.350 0.001 0.000 0.259 148 T C -2.478 172.176 174.700 -0.077 0.000 1.466 148 T CA -1.441 60.650 62.100 -0.015 0.000 1.562 148 T CB 0.059 68.978 68.868 0.085 0.000 0.924 148 T HN 0.529 nan 8.240 nan 0.000 0.678 149 P HA 0.304 nan 4.420 nan 0.000 0.276 149 P C -0.534 176.704 177.300 -0.104 0.000 1.252 149 P CA -0.425 62.604 63.100 -0.119 0.000 0.802 149 P CB 1.003 32.615 31.700 -0.146 0.000 1.035 150 N N -0.320 118.335 118.700 -0.074 0.000 2.491 150 N HA 0.085 4.826 4.740 0.001 0.000 0.279 150 N C 1.243 176.733 175.510 -0.033 0.000 1.236 150 N CA -0.621 52.397 53.050 -0.053 0.000 0.982 150 N CB -0.168 38.313 38.487 -0.010 0.000 1.194 150 N HN 0.443 nan 8.380 nan 0.000 0.582 151 Q N -1.094 118.702 119.800 -0.008 0.000 2.045 151 Q HA -0.211 4.129 4.340 0.001 0.000 0.206 151 Q C 1.455 177.470 176.000 0.026 0.000 0.991 151 Q CA 1.638 57.441 55.803 0.000 0.000 0.851 151 Q CB -0.283 28.467 28.738 0.019 0.000 0.911 151 Q HN 0.647 nan 8.270 nan 0.000 0.418 152 F N 1.536 121.438 119.950 -0.079 0.000 2.091 152 F HA -0.225 4.302 4.527 0.001 0.000 0.299 152 F C 1.796 177.540 175.800 -0.093 0.000 1.103 152 F CA 2.191 60.140 58.000 -0.085 0.000 1.228 152 F CB -0.163 38.776 39.000 -0.101 0.000 0.984 152 F HN 0.171 nan 8.300 nan 0.000 0.477 153 E N -0.104 119.987 120.200 -0.181 0.000 2.106 153 E HA -0.117 4.234 4.350 0.001 0.000 0.192 153 E C 2.353 178.797 176.600 -0.261 0.000 0.984 153 E CA 0.918 57.145 56.400 -0.288 0.000 0.806 153 E CB -0.411 29.187 29.700 -0.170 0.000 0.750 153 E HN 0.477 nan 8.360 nan 0.000 0.458 154 A N 1.435 124.145 122.820 -0.184 0.000 1.933 154 A HA -0.242 4.079 4.320 0.001 0.000 0.218 154 A C 1.905 179.387 177.584 -0.170 0.000 1.175 154 A CA 1.435 53.376 52.037 -0.160 0.000 0.628 154 A CB -0.342 18.586 19.000 -0.121 0.000 0.814 154 A HN 0.165 nan 8.150 nan 0.000 0.444 155 E N -0.046 120.039 120.200 -0.191 0.000 2.047 155 E HA -0.131 4.220 4.350 0.001 0.000 0.191 155 E C 1.975 178.444 176.600 -0.219 0.000 0.987 155 E CA 1.141 57.430 56.400 -0.184 0.000 0.799 155 E CB -0.333 29.272 29.700 -0.159 0.000 0.752 155 E HN 0.615 nan 8.360 nan 0.000 0.449 156 L N 0.804 121.825 121.223 -0.337 0.000 2.042 156 L HA -0.214 4.127 4.340 0.001 0.000 0.210 156 L C 2.535 179.295 176.870 -0.182 0.000 1.076 156 L CA 0.978 55.638 54.840 -0.300 0.000 0.749 156 L CB -0.444 41.358 42.059 -0.427 0.000 0.893 156 L HN 0.173 nan 8.230 nan 0.000 0.432 157 L N -0.491 120.626 121.223 -0.176 0.000 2.131 157 L HA -0.167 4.174 4.340 0.001 0.000 0.210 157 L C 2.426 179.241 176.870 -0.091 0.000 1.092 157 L CA 1.815 56.584 54.840 -0.118 0.000 0.759 157 L CB -0.651 41.331 42.059 -0.130 0.000 0.903 157 L HN 0.476 nan 8.230 nan 0.000 0.435 158 T N -4.955 109.537 114.554 -0.102 0.000 3.054 158 T HA 0.261 4.612 4.350 0.001 0.000 0.255 158 T C 1.417 176.074 174.700 -0.071 0.000 1.035 158 T CA 0.352 62.405 62.100 -0.079 0.000 0.941 158 T CB 0.723 69.542 68.868 -0.082 0.000 1.026 158 T HN 0.380 nan 8.240 nan 0.000 0.533 159 G N 1.563 110.313 108.800 -0.083 0.000 2.187 159 G HA2 -0.299 3.662 3.960 0.001 0.000 0.261 159 G HA3 -0.299 3.662 3.960 0.001 0.000 0.261 159 G C 0.049 174.911 174.900 -0.063 0.000 1.000 159 G CA 0.391 45.450 45.100 -0.068 0.000 0.718 159 G HN 0.782 nan 8.290 nan 0.000 0.519 160 R N -0.618 119.834 120.500 -0.080 0.000 2.711 160 R HA 0.632 4.972 4.340 0.001 0.000 0.284 160 R C -0.305 175.928 176.300 -0.112 0.000 0.968 160 R CA -0.925 55.124 56.100 -0.086 0.000 0.924 160 R CB 0.913 31.162 30.300 -0.087 0.000 1.162 160 R HN 0.055 nan 8.270 nan 0.000 0.465 161 K N 2.132 122.446 120.400 -0.143 0.000 2.130 161 K HA 0.424 4.744 4.320 0.001 0.000 0.268 161 K C -0.785 175.564 176.600 -0.419 0.000 0.983 161 K CA -0.254 55.910 56.287 -0.205 0.000 0.893 161 K CB 1.093 33.526 32.500 -0.110 0.000 1.066 161 K HN 0.411 nan 8.250 nan 0.000 0.450 162 I N 4.685 125.063 120.570 -0.319 0.000 2.355 162 I HA 0.214 4.385 4.170 0.001 0.000 0.288 162 I C 0.173 176.176 176.117 -0.191 0.000 0.999 162 I CA -0.558 60.577 61.300 -0.276 0.000 1.163 162 I CB 1.126 39.060 38.000 -0.111 0.000 1.316 162 I HN 0.729 nan 8.210 nan 0.000 0.454 163 H N 3.256 122.325 119.070 -0.002 0.000 2.874 163 H HA 0.264 4.821 4.556 0.001 0.000 0.264 163 H C 0.361 175.688 175.328 -0.001 0.000 1.007 163 H CA -0.014 56.034 56.048 0.000 0.000 1.207 163 H CB 0.696 30.458 29.762 -0.000 0.000 1.487 163 H HN 0.606 nan 8.280 nan 0.000 0.505 164 S N -1.004 114.737 115.700 0.069 0.000 2.656 164 S HA 0.146 4.616 4.470 0.001 0.000 0.273 164 S C 0.748 175.355 174.600 0.011 0.000 1.168 164 S CA -0.822 57.404 58.200 0.043 0.000 0.817 164 S CB 2.905 66.133 63.200 0.046 0.000 1.146 164 S HN 0.095 nan 8.310 nan 0.000 0.475 165 Q N 0.192 119.998 119.800 0.010 0.000 2.124 165 Q HA -0.176 4.165 4.340 0.001 0.000 0.202 165 Q C 1.163 177.162 176.000 -0.002 0.000 0.977 165 Q CA 2.210 58.014 55.803 0.002 0.000 0.850 165 Q CB -0.247 28.493 28.738 0.003 0.000 0.901 165 Q HN 0.793 nan 8.270 nan 0.000 0.429 166 E N 0.572 120.772 120.200 0.001 0.000 2.106 166 E HA -0.159 4.191 4.350 0.001 0.000 0.192 166 E C 1.663 178.256 176.600 -0.011 0.000 0.984 166 E CA 1.288 57.687 56.400 -0.001 0.000 0.806 166 E CB -0.004 29.698 29.700 0.003 0.000 0.750 166 E HN 0.437 nan 8.360 nan 0.000 0.458 167 E N 0.310 120.498 120.200 -0.021 0.000 2.152 167 E HA -0.083 4.268 4.350 0.001 0.000 0.192 167 E C 2.035 178.602 176.600 -0.055 0.000 0.983 167 E CA 0.743 57.114 56.400 -0.049 0.000 0.818 167 E CB -0.097 29.549 29.700 -0.090 0.000 0.758 167 E HN 0.278 nan 8.360 nan 0.000 0.467 168 A N 1.390 124.184 122.820 -0.043 0.000 1.877 168 A HA -0.161 4.159 4.320 0.001 0.000 0.216 168 A C 2.187 179.752 177.584 -0.032 0.000 1.186 168 A CA 1.026 53.038 52.037 -0.042 0.000 0.620 168 A CB -0.664 18.318 19.000 -0.029 0.000 0.822 168 A HN 0.134 nan 8.150 nan 0.000 0.443 169 L N -0.730 120.485 121.223 -0.015 0.000 2.131 169 L HA -0.214 4.127 4.340 0.001 0.000 0.210 169 L C 2.532 179.405 176.870 0.004 0.000 1.092 169 L CA 1.595 56.436 54.840 0.002 0.000 0.759 169 L CB -0.620 41.445 42.059 0.009 0.000 0.903 169 L HN 0.490 nan 8.230 nan 0.000 0.435 170 E N -0.367 119.827 120.200 -0.011 0.000 2.072 170 E HA -0.146 4.205 4.350 0.001 0.000 0.190 170 E C 2.315 178.902 176.600 -0.022 0.000 0.982 170 E CA 0.957 57.351 56.400 -0.011 0.000 0.803 170 E CB 0.014 29.702 29.700 -0.020 0.000 0.755 170 E HN 0.248 nan 8.360 nan 0.000 0.453 171 V N 1.398 121.286 119.914 -0.044 0.000 2.427 171 V HA -0.255 3.866 4.120 0.001 0.000 0.248 171 V C 2.228 178.277 176.094 -0.074 0.000 1.051 171 V CA 1.500 63.762 62.300 -0.064 0.000 1.048 171 V CB -0.350 31.424 31.823 -0.082 0.000 0.666 171 V HN 0.336 nan 8.190 nan 0.000 0.456 172 M N -0.678 118.881 119.600 -0.068 0.000 2.296 172 M HA -0.141 4.339 4.480 0.001 0.000 0.265 172 M C 1.810 178.052 176.300 -0.096 0.000 1.064 172 M CA 1.430 56.658 55.300 -0.121 0.000 1.109 172 M CB -0.553 32.002 32.600 -0.074 0.000 1.396 172 M HN 0.315 nan 8.290 nan 0.000 0.430 173 D N 0.448 120.875 120.400 0.045 0.000 2.149 173 D HA -0.054 4.586 4.640 0.001 0.000 0.201 173 D C 1.949 178.293 176.300 0.073 0.000 0.972 173 D CA 1.196 55.282 54.000 0.144 0.000 0.835 173 D CB -0.092 40.761 40.800 0.089 0.000 0.966 173 D HN 0.340 nan 8.370 nan 0.000 0.476 174 M N -0.109 119.494 119.600 0.005 0.000 2.159 174 M HA -0.100 4.381 4.480 0.001 0.000 0.263 174 M C 2.155 178.439 176.300 -0.027 0.000 1.063 174 M CA 0.966 56.259 55.300 -0.010 0.000 1.110 174 M CB -0.096 32.485 32.600 -0.031 0.000 1.374 174 M HN -0.005 nan 8.290 nan 0.000 0.411 175 L N -1.226 119.947 121.223 -0.084 0.000 2.093 175 L HA -0.214 4.127 4.340 0.001 0.000 0.208 175 L C 2.591 179.404 176.870 -0.095 0.000 1.085 175 L CA 0.848 55.613 54.840 -0.124 0.000 0.755 175 L CB -0.937 40.998 42.059 -0.207 0.000 0.904 175 L HN 0.357 nan 8.230 nan 0.000 0.435 176 H N -0.394 118.667 119.070 -0.015 0.000 2.387 176 H HA -0.095 4.462 4.556 0.001 0.000 0.299 176 H C 2.533 177.857 175.328 -0.006 0.000 1.090 176 H CA 1.655 57.698 56.048 -0.008 0.000 1.332 176 H CB -0.120 29.640 29.762 -0.005 0.000 1.386 176 H HN 0.305 nan 8.280 nan 0.000 0.516 177 S N 0.524 116.294 115.700 0.115 0.000 2.419 177 S HA -0.107 4.364 4.470 0.001 0.000 0.233 177 S C 2.181 176.804 174.600 0.038 0.000 1.016 177 S CA 0.885 59.122 58.200 0.061 0.000 0.974 177 S CB -0.157 63.066 63.200 0.038 0.000 0.786 177 S HN 0.343 nan 8.310 nan 0.000 0.492 178 M N 0.432 120.047 119.600 0.025 0.000 2.492 178 M HA 0.132 4.613 4.480 0.001 0.000 0.262 178 M C 1.803 178.115 176.300 0.021 0.000 1.090 178 M CA 0.947 56.255 55.300 0.012 0.000 1.110 178 M CB 0.127 32.722 32.600 -0.008 0.000 1.407 178 M HN 0.579 nan 8.290 nan 0.000 0.470 179 G N -0.475 108.346 108.800 0.035 0.000 4.278 179 G HA2 -0.054 3.906 3.960 0.001 0.000 0.160 179 G HA3 -0.054 3.906 3.960 0.001 0.000 0.160 179 G C -2.416 172.518 174.900 0.057 0.000 2.002 179 G CA -0.744 44.381 45.100 0.041 0.000 1.013 179 G HN 0.226 nan 8.290 nan 0.000 0.315 180 P HA 0.253 nan 4.420 nan 0.000 0.263 180 P C -0.489 176.917 177.300 0.177 0.000 1.195 180 P CA 0.375 63.508 63.100 0.054 0.000 0.762 180 P CB 0.998 32.686 31.700 -0.021 0.000 0.799 181 D N 1.191 121.686 120.400 0.159 0.000 2.317 181 D HA -0.012 4.628 4.640 0.001 0.000 0.211 181 D C 0.228 176.682 176.300 0.256 0.000 0.966 181 D CA 1.294 55.404 54.000 0.184 0.000 0.876 181 D CB 0.254 41.101 40.800 0.079 0.000 0.927 181 D HN 0.346 nan 8.370 nan 0.000 0.519 182 T N 0.330 115.007 114.554 0.204 0.000 2.841 182 T HA 0.493 4.844 4.350 0.001 0.000 0.285 182 T C -0.397 174.354 174.700 0.084 0.000 0.991 182 T CA -0.566 61.645 62.100 0.185 0.000 0.966 182 T CB 2.774 71.719 68.868 0.129 0.000 0.962 182 T HN -0.352 nan 8.240 nan 0.000 0.438 183 V N 3.590 123.533 119.914 0.048 0.000 2.577 183 V HA 0.609 4.729 4.120 0.001 0.000 0.303 183 V C -0.731 175.362 176.094 -0.002 0.000 1.042 183 V CA -0.756 61.501 62.300 -0.073 0.000 0.872 183 V CB 2.105 33.751 31.823 -0.295 0.000 0.998 183 V HN 0.720 nan 8.190 nan 0.000 0.423 184 V N 5.977 125.898 119.914 0.011 0.000 2.482 184 V HA 0.470 4.590 4.120 0.001 0.000 0.295 184 V C -0.214 175.864 176.094 -0.026 0.000 1.026 184 V CA -0.357 61.970 62.300 0.044 0.000 0.856 184 V CB 1.941 33.863 31.823 0.166 0.000 1.001 184 V HN 0.724 nan 8.190 nan 0.000 0.424 185 I N 4.924 125.466 120.570 -0.046 0.000 2.294 185 I HA 0.106 4.277 4.170 0.001 0.000 0.295 185 I C 1.837 177.882 176.117 -0.120 0.000 1.098 185 I CA 0.001 61.252 61.300 -0.082 0.000 1.277 185 I CB 1.463 39.426 38.000 -0.062 0.000 1.434 185 I HN 0.840 nan 8.210 nan 0.000 0.498 186 T N 1.083 115.503 114.554 -0.223 0.000 2.929 186 T HA -0.065 4.285 4.350 0.001 0.000 0.271 186 T C 0.694 175.245 174.700 -0.249 0.000 1.085 186 T CA 0.800 62.658 62.100 -0.402 0.000 1.125 186 T CB -0.122 68.347 68.868 -0.665 0.000 0.874 186 T HN 0.624 nan 8.240 nan 0.000 0.494 187 S N -0.247 115.369 115.700 -0.141 0.000 2.552 187 S HA 0.627 5.097 4.470 0.001 0.000 0.272 187 S C -0.908 173.667 174.600 -0.042 0.000 1.150 187 S CA -0.373 57.780 58.200 -0.078 0.000 0.849 187 S CB 1.872 65.031 63.200 -0.069 0.000 1.113 187 S HN 0.982 nan 8.310 nan 0.000 0.458 188 S N 0.584 116.271 115.700 -0.021 0.000 2.656 188 S HA 0.531 5.001 4.470 0.001 0.000 0.273 188 S C -0.388 174.214 174.600 0.003 0.000 1.168 188 S CA -1.054 57.142 58.200 -0.006 0.000 0.817 188 S CB 0.872 64.068 63.200 -0.007 0.000 1.146 188 S HN 0.729 nan 8.310 nan 0.000 0.475 189 N N -0.217 118.490 118.700 0.011 0.000 2.336 189 N HA 0.170 4.910 4.740 0.001 0.000 0.189 189 N C -0.357 175.164 175.510 0.019 0.000 1.113 189 N CA 0.043 53.102 53.050 0.014 0.000 0.858 189 N CB -0.083 38.416 38.487 0.020 0.000 0.970 189 N HN 0.427 nan 8.380 nan 0.000 0.471 190 L N 1.761 122.995 121.223 0.019 0.000 2.499 190 L HA 0.044 4.384 4.340 0.001 0.000 0.273 190 L C 0.324 177.207 176.870 0.021 0.000 1.195 190 L CA -0.063 54.790 54.840 0.021 0.000 0.882 190 L CB 0.399 42.468 42.059 0.016 0.000 1.133 190 L HN 0.058 nan 8.230 nan 0.000 0.483 191 L N 3.338 124.574 121.223 0.022 0.000 2.410 191 L HA 0.126 4.466 4.340 0.001 0.000 0.273 191 L C 0.218 177.101 176.870 0.022 0.000 1.144 191 L CA 0.577 55.431 54.840 0.023 0.000 0.863 191 L CB 0.707 42.778 42.059 0.020 0.000 1.140 191 L HN 0.689 nan 8.230 nan 0.000 0.463 192 S N 6.098 121.818 115.700 0.032 0.000 2.562 192 S HA 0.312 4.782 4.470 0.001 0.000 0.275 192 S C -1.577 173.017 174.600 -0.009 0.000 1.281 192 S CA -1.065 57.143 58.200 0.014 0.000 1.045 192 S CB 0.884 64.105 63.200 0.035 0.000 0.962 192 S HN 0.557 nan 8.310 nan 0.000 0.503 193 P HA -0.113 nan 4.420 nan 0.000 0.219 193 P C 1.169 178.424 177.300 -0.075 0.000 1.146 193 P CA 0.842 63.915 63.100 -0.044 0.000 0.808 193 P CB 0.198 31.870 31.700 -0.047 0.000 0.779 194 R N -0.149 120.260 120.500 -0.153 0.000 2.115 194 R HA 0.127 4.467 4.340 0.001 0.000 0.226 194 R C 1.161 177.395 176.300 -0.110 0.000 1.100 194 R CA 1.330 57.266 56.100 -0.274 0.000 0.980 194 R CB -0.229 29.632 30.300 -0.731 0.000 0.875 194 R HN 0.287 nan 8.270 nan 0.000 0.445 195 G N -1.740 107.087 108.800 0.044 0.000 2.347 195 G HA2 -0.095 3.865 3.960 0.001 0.000 0.303 195 G HA3 -0.095 3.865 3.960 0.001 0.000 0.303 195 G C 0.094 175.116 174.900 0.203 0.000 1.481 195 G CA -0.073 45.139 45.100 0.187 0.000 0.914 195 G HN 0.022 nan 8.290 nan 0.000 0.638 196 S N -1.016 114.754 115.700 0.116 0.000 2.547 196 S HA 0.016 4.486 4.470 0.001 0.000 0.235 196 S C 0.848 175.457 174.600 0.015 0.000 0.980 196 S CA 1.704 59.939 58.200 0.058 0.000 0.941 196 S CB 0.170 63.388 63.200 0.029 0.000 0.763 196 S HN 0.422 nan 8.310 nan 0.000 0.532 197 D N 0.050 120.448 120.400 -0.003 0.000 2.349 197 D HA 0.217 4.858 4.640 0.001 0.000 0.214 197 D C -0.724 175.300 176.300 -0.460 0.000 1.063 197 D CA 0.145 53.988 54.000 -0.261 0.000 0.847 197 D CB 0.068 40.645 40.800 -0.371 0.000 0.933 197 D HN 0.454 nan 8.370 nan 0.000 0.513 198 Y N 0.233 120.462 120.300 -0.119 0.000 2.361 198 Y HA 0.398 4.948 4.550 0.001 0.000 0.332 198 Y C 0.438 176.306 175.900 -0.054 0.000 1.101 198 Y CA -0.713 57.339 58.100 -0.079 0.000 1.137 198 Y CB 1.591 40.040 38.460 -0.018 0.000 1.207 198 Y HN -0.277 nan 8.280 nan 0.000 0.463 199 L N 4.029 125.308 121.223 0.093 0.000 2.289 199 L HA 0.451 4.791 4.340 0.001 0.000 0.285 199 L C -0.490 176.425 176.870 0.075 0.000 1.049 199 L CA -0.483 54.389 54.840 0.053 0.000 0.804 199 L CB 1.068 43.142 42.059 0.025 0.000 1.195 199 L HN 0.638 nan 8.230 nan 0.000 0.428 200 M N 3.780 123.407 119.600 0.045 0.000 2.268 200 M HA 0.612 5.093 4.480 0.001 0.000 0.344 200 M C -0.768 175.538 176.300 0.010 0.000 1.106 200 M CA -0.323 54.997 55.300 0.033 0.000 1.010 200 M CB 1.546 34.161 32.600 0.024 0.000 1.649 200 M HN 0.654 nan 8.290 nan 0.000 0.443 201 A N 5.509 128.338 122.820 0.014 0.000 2.401 201 A HA 0.888 5.208 4.320 0.001 0.000 0.310 201 A C -1.686 175.905 177.584 0.013 0.000 1.075 201 A CA -0.723 51.313 52.037 -0.002 0.000 0.746 201 A CB 1.306 20.309 19.000 0.005 0.000 1.277 201 A HN 0.867 nan 8.150 nan 0.000 0.425 202 L N 1.028 122.255 121.223 0.006 0.000 2.370 202 L HA 0.807 5.147 4.340 0.001 0.000 0.266 202 L C 0.423 177.311 176.870 0.031 0.000 1.002 202 L CA -0.578 54.272 54.840 0.016 0.000 0.818 202 L CB 2.656 44.717 42.059 0.002 0.000 1.325 202 L HN 0.874 nan 8.230 nan 0.000 0.418 203 G N -0.009 108.819 108.800 0.047 0.000 2.620 203 G HA2 0.605 4.566 3.960 0.001 0.000 0.301 203 G HA3 0.605 4.566 3.960 0.001 0.000 0.301 203 G C -1.734 173.213 174.900 0.078 0.000 1.347 203 G CA -0.387 44.754 45.100 0.068 0.000 0.971 203 G HN 0.391 nan 8.290 nan 0.000 0.488 204 S N -0.033 115.734 115.700 0.112 0.000 2.572 204 S HA 0.600 5.070 4.470 0.001 0.000 0.274 204 S C -1.100 173.648 174.600 0.247 0.000 1.150 204 S CA -0.625 57.685 58.200 0.184 0.000 0.944 204 S CB 1.756 65.124 63.200 0.279 0.000 1.071 204 S HN 0.806 nan 8.310 nan 0.000 0.479 205 Q N 3.697 123.580 119.800 0.139 0.000 2.304 205 Q HA 0.502 4.843 4.340 0.001 0.000 0.270 205 Q C -1.097 174.865 176.000 -0.063 0.000 1.035 205 Q CA -0.716 55.143 55.803 0.093 0.000 0.781 205 Q CB 1.451 30.238 28.738 0.081 0.000 1.261 205 Q HN 0.720 nan 8.270 nan 0.000 0.444 206 R N 1.778 122.169 120.500 -0.183 0.000 2.428 206 R HA 0.560 4.900 4.340 0.001 0.000 0.294 206 R C -1.207 175.033 176.300 -0.100 0.000 1.000 206 R CA -0.080 55.872 56.100 -0.246 0.000 0.960 206 R CB 1.581 31.591 30.300 -0.483 0.000 1.076 206 R HN 0.614 nan 8.270 nan 0.000 0.475 207 T N 4.024 118.531 114.554 -0.079 0.000 3.050 207 T HA 0.258 4.609 4.350 0.001 0.000 0.310 207 T C -0.737 173.941 174.700 -0.036 0.000 0.978 207 T CA -0.688 61.389 62.100 -0.038 0.000 1.013 207 T CB 1.008 69.865 68.868 -0.019 0.000 1.000 207 T HN 0.354 nan 8.240 nan 0.000 0.447 208 R N 2.505 122.989 120.500 -0.027 0.000 2.248 208 R HA 0.570 4.910 4.340 0.001 0.000 0.328 208 R C 0.357 176.650 176.300 -0.012 0.000 1.067 208 R CA -0.206 55.882 56.100 -0.021 0.000 0.924 208 R CB 0.655 30.946 30.300 -0.015 0.000 1.013 208 R HN 0.807 nan 8.270 nan 0.000 0.454 209 A N 6.089 128.902 122.820 -0.012 0.000 2.366 209 A HA 0.259 4.580 4.320 0.001 0.000 0.249 209 A C -1.447 176.134 177.584 -0.005 0.000 1.084 209 A CA -1.163 50.869 52.037 -0.007 0.000 0.794 209 A CB 0.101 19.096 19.000 -0.008 0.000 1.034 209 A HN 0.503 nan 8.150 nan 0.000 0.491 210 P HA -0.198 nan 4.420 nan 0.000 0.216 210 P C 0.492 177.791 177.300 -0.002 0.000 1.157 210 P CA 1.824 64.924 63.100 -0.001 0.000 0.880 210 P CB -0.074 31.626 31.700 -0.000 0.000 0.791 211 D N -2.051 118.348 120.400 -0.002 0.000 2.363 211 D HA 0.069 4.709 4.640 0.001 0.000 0.226 211 D C 1.350 177.648 176.300 -0.003 0.000 1.020 211 D CA 0.790 54.788 54.000 -0.002 0.000 0.892 211 D CB -1.062 39.736 40.800 -0.003 0.000 0.900 211 D HN 0.293 nan 8.370 nan 0.000 0.531 212 G N -0.161 108.637 108.800 -0.004 0.000 2.175 212 G HA2 -0.265 3.695 3.960 0.001 0.000 0.244 212 G HA3 -0.265 3.695 3.960 0.001 0.000 0.244 212 G C 0.354 175.249 174.900 -0.007 0.000 0.982 212 G CA 0.293 45.390 45.100 -0.005 0.000 0.641 212 G HN 0.802 nan 8.290 nan 0.000 0.527 213 S N -0.945 114.750 115.700 -0.008 0.000 2.617 213 S HA 0.727 5.197 4.470 0.001 0.000 0.269 213 S C -0.054 174.536 174.600 -0.016 0.000 1.292 213 S CA -0.286 57.908 58.200 -0.011 0.000 1.010 213 S CB 2.635 65.830 63.200 -0.009 0.000 0.944 213 S HN 1.024 nan 8.310 nan 0.000 0.536 214 V N 2.400 122.302 119.914 -0.020 0.000 2.376 214 V HA 0.371 4.492 4.120 0.001 0.000 0.287 214 V C -0.498 175.574 176.094 -0.035 0.000 1.015 214 V CA -0.732 61.549 62.300 -0.032 0.000 0.834 214 V CB 1.324 33.124 31.823 -0.039 0.000 1.001 214 V HN 0.832 nan 8.190 nan 0.000 0.428 215 V N 4.153 124.045 119.914 -0.036 0.000 2.439 215 V HA 0.513 4.633 4.120 0.001 0.000 0.282 215 V C 0.361 176.425 176.094 -0.051 0.000 1.039 215 V CA -0.105 62.175 62.300 -0.034 0.000 0.913 215 V CB 1.775 33.585 31.823 -0.022 0.000 0.983 215 V HN 0.902 nan 8.190 nan 0.000 0.460 216 T N 5.059 119.584 114.554 -0.048 0.000 2.840 216 T HA 0.342 4.692 4.350 0.001 0.000 0.287 216 T C -0.496 174.189 174.700 -0.025 0.000 0.991 216 T CA -0.366 61.697 62.100 -0.062 0.000 0.964 216 T CB 1.294 70.116 68.868 -0.076 0.000 0.954 216 T HN 0.755 nan 8.240 nan 0.000 0.438 217 Q N 3.544 123.337 119.800 -0.012 0.000 2.278 217 Q HA 0.451 4.792 4.340 0.001 0.000 0.257 217 Q C -0.696 175.320 176.000 0.028 0.000 0.928 217 Q CA -0.598 55.209 55.803 0.008 0.000 0.932 217 Q CB 0.734 29.480 28.738 0.014 0.000 1.221 217 Q HN 0.513 nan 8.270 nan 0.000 0.434 218 R N 4.239 124.754 120.500 0.025 0.000 2.670 218 R HA 0.641 4.981 4.340 0.001 0.000 0.289 218 R C -0.581 175.734 176.300 0.026 0.000 0.965 218 R CA -0.620 55.502 56.100 0.036 0.000 0.899 218 R CB 1.582 31.902 30.300 0.033 0.000 1.173 218 R HN 0.730 nan 8.270 nan 0.000 0.456 219 I N -1.990 118.599 120.570 0.030 0.000 2.994 219 I HA 0.637 4.807 4.170 0.001 0.000 0.306 219 I C -1.133 174.997 176.117 0.022 0.000 1.195 219 I CA -1.235 60.078 61.300 0.021 0.000 1.001 219 I CB 2.685 40.699 38.000 0.023 0.000 1.244 219 I HN 0.505 nan 8.210 nan 0.000 0.437 220 R N 4.191 124.699 120.500 0.012 0.000 2.750 220 R HA 0.818 5.159 4.340 0.001 0.000 0.281 220 R C -1.766 174.541 176.300 0.011 0.000 0.972 220 R CA -0.815 55.291 56.100 0.011 0.000 0.912 220 R CB 2.277 32.578 30.300 0.001 0.000 1.187 220 R HN 0.868 nan 8.270 nan 0.000 0.464 221 M N 2.613 122.226 119.600 0.022 0.000 2.386 221 M HA 0.354 4.834 4.480 0.001 0.000 0.293 221 M C -1.342 174.982 176.300 0.040 0.000 1.120 221 M CA -0.568 54.749 55.300 0.029 0.000 0.909 221 M CB 2.863 35.495 32.600 0.054 0.000 1.661 221 M HN 0.481 nan 8.290 nan 0.000 0.452 222 E N 3.876 124.102 120.200 0.044 0.000 2.199 222 E HA 0.662 5.012 4.350 0.001 0.000 0.265 222 E C -1.436 175.283 176.600 0.198 0.000 0.882 222 E CA -0.514 55.945 56.400 0.098 0.000 0.759 222 E CB 2.466 32.165 29.700 -0.002 0.000 1.148 222 E HN 0.586 nan 8.360 nan 0.000 0.412 223 M N 1.852 121.597 119.600 0.243 0.000 2.393 223 M HA 0.281 4.761 4.480 0.001 0.000 0.316 223 M C -0.393 176.018 176.300 0.186 0.000 1.087 223 M CA -0.911 54.523 55.300 0.223 0.000 0.937 223 M CB 2.166 34.849 32.600 0.138 0.000 1.668 223 M HN 0.446 nan 8.290 nan 0.000 0.438 224 H N 3.795 122.865 119.070 -0.001 0.000 2.848 224 H HA 0.189 4.746 4.556 0.001 0.000 0.317 224 H C -0.711 174.541 175.328 -0.128 0.000 1.046 224 H CA 0.579 56.427 56.048 -0.334 0.000 1.470 224 H CB 0.818 30.379 29.762 -0.334 0.000 1.483 224 H HN 0.606 nan 8.280 nan 0.000 0.548 225 K N 3.892 124.003 120.400 -0.482 0.000 2.436 225 K HA 0.119 4.439 4.320 0.001 0.000 0.275 225 K C -0.333 176.255 176.600 -0.021 0.000 0.999 225 K CA -0.342 55.829 56.287 -0.194 0.000 0.980 225 K CB 1.001 33.366 32.500 -0.225 0.000 0.919 225 K HN 0.259 nan 8.250 nan 0.000 0.484 226 V N 2.333 122.307 119.914 0.099 0.000 2.481 226 V HA -0.006 4.114 4.120 0.001 0.000 0.286 226 V C 0.119 176.277 176.094 0.106 0.000 1.042 226 V CA -0.481 61.920 62.300 0.168 0.000 0.928 226 V CB 1.429 33.423 31.823 0.285 0.000 0.986 226 V HN 0.690 nan 8.190 nan 0.000 0.462 227 D N 3.675 124.113 120.400 0.063 0.000 2.600 227 D HA 0.521 5.161 4.640 0.001 0.000 0.226 227 D C 0.039 176.295 176.300 -0.073 0.000 1.119 227 D CA 0.654 54.651 54.000 -0.006 0.000 1.051 227 D CB -0.131 40.668 40.800 -0.002 0.000 1.106 227 D HN 0.882 nan 8.370 nan 0.000 0.491 228 A N 0.757 123.491 122.820 -0.144 0.000 2.544 228 A HA 0.480 4.800 4.320 0.001 0.000 0.291 228 A C -1.553 175.763 177.584 -0.447 0.000 1.055 228 A CA -0.756 51.070 52.037 -0.352 0.000 0.651 228 A CB 1.035 19.692 19.000 -0.573 0.000 1.296 228 A HN 0.035 nan 8.150 nan 0.000 0.431 229 V N 1.361 120.987 119.914 -0.479 0.000 2.347 229 V HA 0.552 4.672 4.120 0.001 0.000 0.280 229 V C -0.811 175.003 176.094 -0.467 0.000 1.021 229 V CA 0.021 62.116 62.300 -0.342 0.000 0.847 229 V CB 0.328 32.030 31.823 -0.202 0.000 0.990 229 V HN 0.623 nan 8.190 nan 0.000 0.444 230 F N 3.459 123.382 119.950 -0.045 0.000 2.483 230 F HA 0.750 5.277 4.527 0.001 0.000 0.329 230 F C 0.154 175.900 175.800 -0.091 0.000 1.064 230 F CA -0.853 57.121 58.000 -0.043 0.000 0.986 230 F CB 1.942 40.934 39.000 -0.012 0.000 1.218 230 F HN 0.148 nan 8.300 nan 0.000 0.484 231 V N 0.429 120.403 119.914 0.100 0.000 2.656 231 V HA 0.646 4.767 4.120 0.001 0.000 0.307 231 V C 0.330 176.421 176.094 -0.005 0.000 1.051 231 V CA -0.314 61.919 62.300 -0.112 0.000 0.893 231 V CB 1.172 32.663 31.823 -0.554 0.000 0.999 231 V HN 0.984 nan 8.190 nan 0.000 0.426 232 G N 3.178 111.968 108.800 -0.017 0.000 2.175 232 G HA2 -0.308 3.653 3.960 0.001 0.000 0.244 232 G HA3 -0.308 3.653 3.960 0.001 0.000 0.244 232 G C 0.890 175.840 174.900 0.084 0.000 0.982 232 G CA 1.036 46.168 45.100 0.053 0.000 0.641 232 G HN 1.037 nan 8.290 nan 0.000 0.527 233 T N -1.460 113.140 114.554 0.077 0.000 2.821 233 T HA 0.156 4.506 4.350 0.001 0.000 0.267 233 T C 2.453 177.226 174.700 0.122 0.000 1.046 233 T CA 1.822 63.970 62.100 0.081 0.000 1.139 233 T CB -0.527 68.379 68.868 0.064 0.000 0.871 233 T HN 1.182 nan 8.240 nan 0.000 0.454 234 G N 1.532 110.391 108.800 0.097 0.000 2.408 234 G HA2 -0.131 3.830 3.960 0.001 0.000 0.217 234 G HA3 -0.131 3.830 3.960 0.001 0.000 0.217 234 G C 1.332 176.331 174.900 0.165 0.000 1.150 234 G CA 0.746 45.911 45.100 0.108 0.000 0.776 234 G HN 0.454 nan 8.290 nan 0.000 0.542 235 D N 0.353 120.834 120.400 0.136 0.000 2.117 235 D HA -0.082 4.558 4.640 0.001 0.000 0.198 235 D C 2.418 178.800 176.300 0.137 0.000 0.982 235 D CA 0.542 54.624 54.000 0.136 0.000 0.828 235 D CB -0.292 40.580 40.800 0.120 0.000 0.967 235 D HN 0.238 nan 8.370 nan 0.000 0.464 236 L N 0.377 121.681 121.223 0.135 0.000 2.042 236 L HA -0.132 4.208 4.340 0.001 0.000 0.210 236 L C 2.150 179.091 176.870 0.118 0.000 1.076 236 L CA 1.345 56.251 54.840 0.109 0.000 0.749 236 L CB -0.808 41.306 42.059 0.092 0.000 0.893 236 L HN -0.080 nan 8.230 nan 0.000 0.432 237 F N 0.338 120.310 119.950 0.036 0.000 2.046 237 F HA -0.270 4.257 4.527 0.001 0.000 0.297 237 F C 2.386 178.210 175.800 0.040 0.000 1.123 237 F CA 2.167 60.192 58.000 0.043 0.000 1.199 237 F CB -0.655 38.368 39.000 0.039 0.000 0.972 237 F HN 0.156 nan 8.300 nan 0.000 0.474 238 A N 0.121 123.130 122.820 0.315 0.000 1.978 238 A HA -0.130 4.191 4.320 0.001 0.000 0.220 238 A C 2.315 179.906 177.584 0.012 0.000 1.170 238 A CA 1.884 54.030 52.037 0.180 0.000 0.636 238 A CB -1.551 17.553 19.000 0.174 0.000 0.810 238 A HN 0.553 nan 8.150 nan 0.000 0.448 239 A N -0.651 122.160 122.820 -0.014 0.000 1.898 239 A HA -0.045 4.275 4.320 0.001 0.000 0.216 239 A C 2.245 179.698 177.584 -0.218 0.000 1.181 239 A CA 1.665 53.636 52.037 -0.111 0.000 0.620 239 A CB -0.464 18.496 19.000 -0.067 0.000 0.819 239 A HN 0.521 nan 8.150 nan 0.000 0.442 240 M N -1.231 118.266 119.600 -0.171 0.000 2.254 240 M HA -0.028 4.452 4.480 0.001 0.000 0.265 240 M C 2.129 178.341 176.300 -0.146 0.000 1.066 240 M CA 0.963 56.153 55.300 -0.184 0.000 1.123 240 M CB -0.349 32.229 32.600 -0.036 0.000 1.388 240 M HN 0.437 nan 8.290 nan 0.000 0.425 241 L N 0.941 122.057 121.223 -0.178 0.000 2.131 241 L HA -0.136 4.205 4.340 0.001 0.000 0.210 241 L C 2.093 178.935 176.870 -0.047 0.000 1.092 241 L CA 1.524 56.304 54.840 -0.099 0.000 0.759 241 L CB -0.653 41.319 42.059 -0.145 0.000 0.903 241 L HN 0.260 nan 8.230 nan 0.000 0.435 242 L N -0.911 120.222 121.223 -0.149 0.000 2.017 242 L HA -0.188 4.153 4.340 0.001 0.000 0.208 242 L C 2.495 179.145 176.870 -0.366 0.000 1.073 242 L CA 1.633 56.339 54.840 -0.224 0.000 0.745 242 L CB -0.484 41.360 42.059 -0.359 0.000 0.894 242 L HN 0.346 nan 8.230 nan 0.000 0.432 243 A N -0.370 122.106 122.820 -0.574 0.000 1.858 243 A HA -0.271 4.049 4.320 0.001 0.000 0.216 243 A C 1.869 179.304 177.584 -0.249 0.000 1.190 243 A CA 1.935 53.590 52.037 -0.636 0.000 0.617 243 A CB -1.357 17.128 19.000 -0.858 0.000 0.827 243 A HN 0.702 nan 8.150 nan 0.000 0.443 244 W N 0.442 121.739 121.300 -0.004 0.000 2.467 244 W HA -0.086 4.575 4.660 0.001 0.000 0.275 244 W C 2.655 179.230 176.519 0.092 0.000 1.239 244 W CA 1.300 58.680 57.345 0.059 0.000 1.266 244 W CB -0.286 29.207 29.460 0.054 0.000 1.112 244 W HN 0.512 nan 8.180 nan 0.000 0.576 245 T N -3.657 111.061 114.554 0.274 0.000 3.023 245 T HA -0.210 4.141 4.350 0.001 0.000 0.266 245 T C 1.403 176.244 174.700 0.235 0.000 1.093 245 T CA 1.486 63.732 62.100 0.243 0.000 1.129 245 T CB -0.577 68.413 68.868 0.204 0.000 0.899 245 T HN 0.229 nan 8.240 nan 0.000 0.491 246 H N 1.389 120.553 119.070 0.156 0.000 2.389 246 H HA 0.192 4.749 4.556 0.001 0.000 0.299 246 H C 2.284 177.674 175.328 0.103 0.000 1.081 246 H CA 1.468 57.635 56.048 0.199 0.000 1.345 246 H CB -0.066 29.844 29.762 0.247 0.000 1.393 246 H HN 0.251 nan 8.280 nan 0.000 0.520 247 K N -0.760 119.601 120.400 -0.066 0.000 2.116 247 K HA -0.047 4.274 4.320 0.001 0.000 0.203 247 K C -0.050 176.306 176.600 -0.406 0.000 1.052 247 K CA 0.731 56.843 56.287 -0.292 0.000 0.952 247 K CB 0.264 32.596 32.500 -0.280 0.000 0.729 247 K HN 0.480 nan 8.250 nan 0.000 0.446 248 H N 0.369 119.513 119.070 0.124 0.000 2.328 248 H HA 0.150 4.707 4.556 0.001 0.000 0.230 248 H C -2.000 173.375 175.328 0.079 0.000 1.481 248 H CA -2.023 54.078 56.048 0.088 0.000 1.306 248 H CB 0.871 30.692 29.762 0.099 0.000 1.531 248 H HN 0.139 nan 8.280 nan 0.000 0.533 249 P HA -0.159 nan 4.420 nan 0.000 0.217 249 P C 0.720 178.079 177.300 0.098 0.000 1.148 249 P CA 1.188 64.345 63.100 0.095 0.000 0.828 249 P CB 0.670 32.396 31.700 0.044 0.000 0.783 250 N N -1.308 117.447 118.700 0.092 0.000 2.187 250 N HA 0.032 4.772 4.740 0.001 0.000 0.212 250 N C 0.135 175.686 175.510 0.069 0.000 1.152 250 N CA 0.062 53.154 53.050 0.070 0.000 0.872 250 N CB 0.038 38.554 38.487 0.049 0.000 1.025 250 N HN 0.081 nan 8.380 nan 0.000 0.514 251 N N 1.605 120.363 118.700 0.096 0.000 2.776 251 N HA 0.104 4.844 4.740 0.001 0.000 0.245 251 N C 0.667 176.218 175.510 0.067 0.000 1.121 251 N CA -0.282 52.804 53.050 0.061 0.000 0.852 251 N CB 0.895 39.398 38.487 0.027 0.000 1.142 251 N HN -0.020 nan 8.380 nan 0.000 0.514 252 L N 3.439 124.700 121.223 0.063 0.000 2.191 252 L HA -0.025 4.315 4.340 0.001 0.000 0.212 252 L C 2.199 179.092 176.870 0.039 0.000 1.103 252 L CA 1.765 56.648 54.840 0.071 0.000 0.769 252 L CB -0.212 41.892 42.059 0.074 0.000 0.908 252 L HN 0.460 nan 8.230 nan 0.000 0.438 253 K N -1.102 119.302 120.400 0.007 0.000 2.009 253 K HA -0.157 4.163 4.320 0.001 0.000 0.210 253 K C 1.859 178.421 176.600 -0.063 0.000 1.049 253 K CA 2.126 58.399 56.287 -0.022 0.000 0.929 253 K CB -0.193 32.286 32.500 -0.034 0.000 0.714 253 K HN 0.251 nan 8.250 nan 0.000 0.440 254 V N 1.303 121.148 119.914 -0.115 0.000 2.358 254 V HA -0.212 3.909 4.120 0.001 0.000 0.246 254 V C 2.466 178.458 176.094 -0.170 0.000 1.047 254 V CA 1.879 64.043 62.300 -0.228 0.000 1.035 254 V CB -0.732 30.806 31.823 -0.474 0.000 0.658 254 V HN 0.527 nan 8.190 nan 0.000 0.452 255 A N -1.046 121.767 122.820 -0.012 0.000 1.908 255 A HA -0.282 4.038 4.320 0.001 0.000 0.218 255 A C 2.332 179.926 177.584 0.016 0.000 1.181 255 A CA 2.390 54.503 52.037 0.125 0.000 0.627 255 A CB -1.119 18.005 19.000 0.208 0.000 0.818 255 A HN 0.588 nan 8.150 nan 0.000 0.445 256 C N -0.799 118.502 119.300 0.002 0.000 2.450 256 C HA -0.006 4.455 4.460 0.001 0.000 0.279 256 C C 2.619 177.576 174.990 -0.055 0.000 1.335 256 C CA 0.906 59.923 59.018 -0.001 0.000 1.749 256 C CB -1.146 26.631 27.740 0.060 0.000 1.963 256 C HN 0.672 nan 8.230 nan 0.000 0.501 257 E N 0.769 120.911 120.200 -0.097 0.000 2.106 257 E HA -0.179 4.171 4.350 0.001 0.000 0.192 257 E C 2.133 178.611 176.600 -0.202 0.000 0.984 257 E CA 0.968 57.292 56.400 -0.126 0.000 0.806 257 E CB -0.116 29.503 29.700 -0.135 0.000 0.750 257 E HN 0.616 nan 8.360 nan 0.000 0.458 258 K N 0.231 120.426 120.400 -0.341 0.000 2.062 258 K HA -0.049 4.271 4.320 0.001 0.000 0.205 258 K C 2.306 178.657 176.600 -0.416 0.000 1.051 258 K CA 1.330 57.270 56.287 -0.577 0.000 0.941 258 K CB -0.079 31.653 32.500 -1.279 0.000 0.719 258 K HN 0.033 nan 8.250 nan 0.000 0.440 259 T N 1.203 115.590 114.554 -0.278 0.000 2.708 259 T HA -0.111 4.239 4.350 0.001 0.000 0.266 259 T C 2.014 176.655 174.700 -0.099 0.000 1.037 259 T CA 1.274 63.303 62.100 -0.118 0.000 1.146 259 T CB -0.167 68.552 68.868 -0.248 0.000 0.865 259 T HN -0.059 nan 8.240 nan 0.000 0.435 260 V N 1.332 121.214 119.914 -0.054 0.000 2.515 260 V HA -0.120 4.000 4.120 0.001 0.000 0.250 260 V C 2.674 178.763 176.094 -0.008 0.000 1.058 260 V CA 1.473 63.800 62.300 0.044 0.000 1.064 260 V CB -0.676 31.198 31.823 0.086 0.000 0.675 260 V HN 0.419 nan 8.190 nan 0.000 0.461 261 S N 0.399 116.055 115.700 -0.074 0.000 2.368 261 S HA -0.164 4.306 4.470 0.001 0.000 0.225 261 S C 2.262 176.801 174.600 -0.102 0.000 1.030 261 S CA 1.445 59.566 58.200 -0.133 0.000 0.999 261 S CB -0.440 62.700 63.200 -0.100 0.000 0.844 261 S HN 0.653 nan 8.310 nan 0.000 0.459 262 A N 1.806 124.649 122.820 0.040 0.000 1.902 262 A HA -0.099 4.222 4.320 0.001 0.000 0.217 262 A C 2.119 179.754 177.584 0.084 0.000 1.181 262 A CA 1.435 53.560 52.037 0.146 0.000 0.623 262 A CB -0.574 18.531 19.000 0.175 0.000 0.818 262 A HN 0.339 nan 8.150 nan 0.000 0.443 263 M N -0.742 118.889 119.600 0.053 0.000 2.082 263 M HA -0.176 4.304 4.480 0.001 0.000 0.258 263 M C 2.098 178.395 176.300 -0.005 0.000 1.069 263 M CA 1.951 57.276 55.300 0.041 0.000 1.102 263 M CB -1.679 30.985 32.600 0.106 0.000 1.336 263 M HN 0.716 nan 8.290 nan 0.000 0.404 264 H N -0.507 118.489 119.070 -0.123 0.000 2.290 264 H HA -0.201 4.355 4.556 0.001 0.000 0.298 264 H C 2.010 177.252 175.328 -0.144 0.000 1.087 264 H CA 2.120 58.064 56.048 -0.172 0.000 1.291 264 H CB -0.082 29.514 29.762 -0.278 0.000 1.369 264 H HN 0.407 nan 8.280 nan 0.000 0.492 265 H N -0.173 118.918 119.070 0.036 0.000 2.352 265 H HA -0.103 4.453 4.556 0.001 0.000 0.299 265 H C 2.766 178.044 175.328 -0.083 0.000 1.097 265 H CA 1.359 57.392 56.048 -0.024 0.000 1.311 265 H CB -0.465 29.327 29.762 0.050 0.000 1.377 265 H HN 0.212 nan 8.280 nan 0.000 0.504 266 V N 1.331 121.271 119.914 0.043 0.000 2.295 266 V HA -0.211 3.910 4.120 0.001 0.000 0.246 266 V C 2.858 178.869 176.094 -0.139 0.000 1.049 266 V CA 1.315 63.593 62.300 -0.037 0.000 1.024 266 V CB -0.640 31.157 31.823 -0.044 0.000 0.648 266 V HN 0.241 nan 8.190 nan 0.000 0.447 267 L N -0.645 120.439 121.223 -0.232 0.000 2.093 267 L HA -0.155 4.185 4.340 0.001 0.000 0.208 267 L C 2.781 179.528 176.870 -0.206 0.000 1.085 267 L CA 1.168 55.782 54.840 -0.376 0.000 0.755 267 L CB -0.626 41.163 42.059 -0.451 0.000 0.904 267 L HN 0.334 nan 8.230 nan 0.000 0.435 268 Q N 0.009 119.682 119.800 -0.211 0.000 2.046 268 Q HA -0.216 4.125 4.340 0.001 0.000 0.200 268 Q C 2.260 178.227 176.000 -0.055 0.000 0.975 268 Q CA 1.465 57.177 55.803 -0.152 0.000 0.836 268 Q CB -0.309 28.284 28.738 -0.242 0.000 0.896 268 Q HN 0.434 nan 8.270 nan 0.000 0.428 269 R N 0.018 120.492 120.500 -0.043 0.000 2.096 269 R HA -0.102 4.239 4.340 0.001 0.000 0.235 269 R C 2.019 178.324 176.300 0.009 0.000 1.127 269 R CA 1.711 57.806 56.100 -0.008 0.000 0.968 269 R CB -0.036 30.262 30.300 -0.003 0.000 0.861 269 R HN 0.158 nan 8.270 nan 0.000 0.440 270 T N 1.064 115.619 114.554 0.001 0.000 2.777 270 T HA -0.122 4.228 4.350 0.001 0.000 0.266 270 T C 1.624 176.412 174.700 0.146 0.000 1.040 270 T CA 1.269 63.409 62.100 0.067 0.000 1.141 270 T CB -0.148 68.747 68.868 0.046 0.000 0.868 270 T HN 0.187 nan 8.240 nan 0.000 0.444 271 I N 0.886 121.556 120.570 0.166 0.000 2.439 271 I HA 0.003 4.174 4.170 0.001 0.000 0.251 271 I C 2.017 178.183 176.117 0.083 0.000 1.139 271 I CA 1.307 62.711 61.300 0.174 0.000 1.438 271 I CB -0.193 37.930 38.000 0.205 0.000 1.085 271 I HN 0.058 nan 8.210 nan 0.000 0.427 272 K N -0.697 119.736 120.400 0.055 0.000 2.025 272 K HA -0.149 4.171 4.320 0.001 0.000 0.207 272 K C 2.260 178.881 176.600 0.034 0.000 1.049 272 K CA 1.738 58.045 56.287 0.034 0.000 0.933 272 K CB -0.506 32.006 32.500 0.021 0.000 0.714 272 K HN 0.365 nan 8.250 nan 0.000 0.438 273 C N 0.525 119.849 119.300 0.040 0.000 2.440 273 C HA -0.028 4.433 4.460 0.001 0.000 0.278 273 C C 2.856 177.870 174.990 0.041 0.000 1.295 273 C CA 0.717 59.758 59.018 0.038 0.000 1.738 273 C CB -0.793 26.971 27.740 0.040 0.000 1.987 273 C HN 0.545 nan 8.230 nan 0.000 0.492 274 A N 0.652 123.504 122.820 0.053 0.000 1.877 274 A HA -0.196 4.125 4.320 0.001 0.000 0.216 274 A C 2.155 179.752 177.584 0.021 0.000 1.186 274 A CA 1.578 53.640 52.037 0.042 0.000 0.620 274 A CB -0.460 18.570 19.000 0.050 0.000 0.822 274 A HN 0.677 nan 8.150 nan 0.000 0.443 275 K N -0.311 120.101 120.400 0.021 0.000 2.147 275 K HA -0.028 4.292 4.320 0.001 0.000 0.205 275 K C 2.172 178.778 176.600 0.010 0.000 1.049 275 K CA 1.024 57.317 56.287 0.010 0.000 0.936 275 K CB -0.270 32.237 32.500 0.011 0.000 0.722 275 K HN 0.449 nan 8.250 nan 0.000 0.446 276 A N 1.413 124.242 122.820 0.015 0.000 1.968 276 A HA -0.095 4.226 4.320 0.001 0.000 0.217 276 A C 1.829 179.420 177.584 0.012 0.000 1.169 276 A CA 1.174 53.218 52.037 0.013 0.000 0.638 276 A CB -0.006 19.003 19.000 0.015 0.000 0.812 276 A HN 0.021 nan 8.150 nan 0.000 0.446 277 K N 0.172 120.581 120.400 0.015 0.000 2.243 277 K HA 0.086 4.406 4.320 0.001 0.000 0.201 277 K C 2.145 178.750 176.600 0.009 0.000 1.051 277 K CA 1.070 57.366 56.287 0.015 0.000 0.970 277 K CB -0.229 32.283 32.500 0.021 0.000 0.755 277 K HN 0.465 nan 8.250 nan 0.000 0.465 278 S N 0.047 115.750 115.700 0.004 0.000 2.338 278 S HA 0.053 4.523 4.470 0.001 0.000 0.218 278 S C 1.090 175.689 174.600 -0.002 0.000 1.032 278 S CA 1.078 59.276 58.200 -0.003 0.000 0.999 278 S CB -0.151 63.044 63.200 -0.009 0.000 0.905 278 S HN 0.534 nan 8.310 nan 0.000 0.439 279 G N 1.073 109.872 108.800 -0.001 0.000 2.357 279 G HA2 0.120 4.080 3.960 0.001 0.000 0.643 279 G HA3 0.120 4.080 3.960 0.001 0.000 0.643 279 G C -1.154 173.744 174.900 -0.003 0.000 1.358 279 G CA -0.533 44.566 45.100 -0.001 0.000 0.986 279 G HN 0.459 nan 8.290 nan 0.000 0.620 280 E N -0.200 119.999 120.200 -0.002 0.000 2.313 280 E HA 0.521 4.871 4.350 0.001 0.000 0.276 280 E C 1.291 177.888 176.600 -0.005 0.000 1.031 280 E CA 0.356 56.755 56.400 -0.003 0.000 0.857 280 E CB 1.064 30.763 29.700 -0.001 0.000 1.040 280 E HN 2.475 nan 8.360 nan 0.000 0.408 281 G N 2.289 111.085 108.800 -0.007 0.000 2.328 281 G HA2 -0.308 3.653 3.960 0.001 0.000 0.256 281 G HA3 -0.308 3.653 3.960 0.001 0.000 0.256 281 G C 0.256 175.148 174.900 -0.013 0.000 1.014 281 G CA 0.215 45.309 45.100 -0.009 0.000 0.620 281 G HN 0.570 nan 8.290 nan 0.000 0.530 282 V N 1.928 121.835 119.914 -0.013 0.000 2.530 282 V HA 0.359 4.479 4.120 0.001 0.000 0.282 282 V C 0.981 177.062 176.094 -0.023 0.000 1.048 282 V CA -0.343 61.947 62.300 -0.017 0.000 0.997 282 V CB 1.597 33.412 31.823 -0.014 0.000 0.987 282 V HN 0.342 nan 8.190 nan 0.000 0.477 283 K N 5.254 125.635 120.400 -0.030 0.000 2.298 283 K HA 0.286 4.606 4.320 0.001 0.000 0.280 283 K C -2.362 174.209 176.600 -0.048 0.000 1.032 283 K CA -1.437 54.825 56.287 -0.042 0.000 0.958 283 K CB 0.847 33.316 32.500 -0.050 0.000 0.978 283 K HN 0.430 nan 8.250 nan 0.000 0.472 284 P HA -0.036 nan 4.420 nan 0.000 0.268 284 P C -0.786 176.465 177.300 -0.083 0.000 1.204 284 P CA -0.098 62.967 63.100 -0.059 0.000 0.768 284 P CB 0.847 32.511 31.700 -0.060 0.000 0.842 285 S N 3.966 119.619 115.700 -0.078 0.000 2.632 285 S HA 0.348 4.818 4.470 0.001 0.000 0.271 285 S C -1.484 173.022 174.600 -0.156 0.000 1.260 285 S CA -1.174 56.960 58.200 -0.111 0.000 1.010 285 S CB 0.560 63.705 63.200 -0.092 0.000 0.965 285 S HN 0.304 nan 8.310 nan 0.000 0.534 286 P HA -0.128 nan 4.420 nan 0.000 0.219 286 P C 1.324 178.394 177.300 -0.383 0.000 1.146 286 P CA 1.723 64.634 63.100 -0.316 0.000 0.808 286 P CB -0.285 31.156 31.700 -0.432 0.000 0.779 287 A N 0.072 122.647 122.820 -0.407 0.000 1.968 287 A HA -0.158 4.162 4.320 0.001 0.000 0.217 287 A C 2.248 179.845 177.584 0.022 0.000 1.169 287 A CA 1.184 53.155 52.037 -0.111 0.000 0.638 287 A CB -1.061 17.990 19.000 0.085 0.000 0.812 287 A HN 0.227 nan 8.150 nan 0.000 0.446 288 Q N -0.750 119.041 119.800 -0.015 0.000 2.389 288 Q HA 0.216 4.556 4.340 0.001 0.000 0.204 288 Q C 1.228 177.258 176.000 0.051 0.000 0.944 288 Q CA 0.387 56.204 55.803 0.024 0.000 0.908 288 Q CB 0.004 28.743 28.738 0.003 0.000 1.002 288 Q HN 0.601 nan 8.270 nan 0.000 0.493 289 L N 0.871 122.115 121.223 0.036 0.000 2.592 289 L HA 0.078 4.418 4.340 0.001 0.000 0.227 289 L C 0.242 177.246 176.870 0.223 0.000 1.127 289 L CA -0.174 54.726 54.840 0.099 0.000 0.884 289 L CB 0.196 42.232 42.059 -0.038 0.000 1.065 289 L HN 0.093 nan 8.230 nan 0.000 0.457 290 E N 1.645 121.972 120.200 0.212 0.000 2.452 290 E HA 0.046 4.396 4.350 0.001 0.000 0.261 290 E C 0.057 176.820 176.600 0.272 0.000 0.987 290 E CA 0.126 56.702 56.400 0.293 0.000 0.926 290 E CB 0.842 30.719 29.700 0.294 0.000 0.934 290 E HN 0.225 nan 8.360 nan 0.000 0.452 291 L N 3.522 124.906 121.223 0.268 0.000 2.559 291 L HA -0.091 4.249 4.340 0.001 0.000 0.282 291 L C 1.268 178.121 176.870 -0.029 0.000 1.232 291 L CA 0.383 55.276 54.840 0.087 0.000 0.885 291 L CB 0.103 42.166 42.059 0.007 0.000 1.131 291 L HN 0.122 nan 8.230 nan 0.000 0.498 292 R N 3.595 124.063 120.500 -0.055 0.000 3.701 292 R HA 0.054 4.395 4.340 0.001 0.000 0.210 292 R C 0.702 176.897 176.300 -0.176 0.000 1.598 292 R CA -0.275 55.776 56.100 -0.081 0.000 1.427 292 R CB 0.036 30.323 30.300 -0.021 0.000 1.339 292 R HN 0.656 nan 8.270 nan 0.000 0.720 293 M N 0.901 120.255 119.600 -0.410 0.000 2.059 293 M HA -0.146 4.334 4.480 0.001 0.000 0.259 293 M C 1.737 177.882 176.300 -0.257 0.000 1.072 293 M CA 1.866 56.903 55.300 -0.439 0.000 1.117 293 M CB -0.316 31.658 32.600 -1.043 0.000 1.320 293 M HN 0.163 nan 8.290 nan 0.000 0.408 294 V N 0.147 119.826 119.914 -0.392 0.000 2.332 294 V HA -0.289 3.831 4.120 0.001 0.000 0.248 294 V C 2.001 178.048 176.094 -0.078 0.000 1.055 294 V CA 1.910 64.006 62.300 -0.340 0.000 1.038 294 V CB -0.954 30.695 31.823 -0.290 0.000 0.651 294 V HN 0.552 nan 8.190 nan 0.000 0.450 295 Q N -0.393 119.372 119.800 -0.058 0.000 2.482 295 Q HA 0.048 4.388 4.340 0.001 0.000 0.209 295 Q C 1.686 177.697 176.000 0.018 0.000 0.961 295 Q CA 0.625 56.423 55.803 -0.008 0.000 0.945 295 Q CB 0.074 28.805 28.738 -0.011 0.000 1.012 295 Q HN 0.518 nan 8.270 nan 0.000 0.515 296 S N -0.581 115.142 115.700 0.038 0.000 2.650 296 S HA 0.113 4.583 4.470 0.001 0.000 0.240 296 S C 1.195 175.862 174.600 0.113 0.000 1.007 296 S CA -0.445 57.791 58.200 0.060 0.000 0.984 296 S CB 0.297 63.523 63.200 0.044 0.000 0.910 296 S HN 0.301 nan 8.310 nan 0.000 0.509 297 K N 2.332 122.836 120.400 0.174 0.000 2.052 297 K HA -0.248 4.072 4.320 0.001 0.000 0.215 297 K C 1.751 178.409 176.600 0.096 0.000 1.053 297 K CA 1.598 58.006 56.287 0.202 0.000 0.934 297 K CB -0.074 32.579 32.500 0.255 0.000 0.717 297 K HN -0.042 nan 8.250 nan 0.000 0.450 298 K N 1.120 121.562 120.400 0.070 0.000 2.032 298 K HA -0.126 4.195 4.320 0.001 0.000 0.209 298 K C 1.775 178.398 176.600 0.039 0.000 1.048 298 K CA 1.938 58.250 56.287 0.042 0.000 0.927 298 K CB -0.355 32.157 32.500 0.020 0.000 0.712 298 K HN 0.304 nan 8.250 nan 0.000 0.441 299 D N -0.113 120.305 120.400 0.029 0.000 2.178 299 D HA -0.107 4.534 4.640 0.001 0.000 0.201 299 D C 1.856 178.231 176.300 0.126 0.000 0.980 299 D CA 0.968 54.985 54.000 0.028 0.000 0.842 299 D CB -0.005 40.807 40.800 0.020 0.000 0.948 299 D HN 0.225 nan 8.370 nan 0.000 0.472 300 I N 0.831 121.476 120.570 0.125 0.000 2.406 300 I HA -0.160 4.010 4.170 0.001 0.000 0.249 300 I C 2.211 178.439 176.117 0.186 0.000 1.122 300 I CA 0.783 62.173 61.300 0.150 0.000 1.431 300 I CB -0.055 37.990 38.000 0.075 0.000 1.087 300 I HN -0.074 nan 8.210 nan 0.000 0.424 301 E N -0.143 120.130 120.200 0.121 0.000 2.047 301 E HA -0.122 4.228 4.350 0.001 0.000 0.191 301 E C 0.861 177.613 176.600 0.253 0.000 0.987 301 E CA 0.988 57.463 56.400 0.125 0.000 0.799 301 E CB 0.128 29.863 29.700 0.059 0.000 0.752 301 E HN 0.133 nan 8.360 nan 0.000 0.449 302 S N 0.859 116.677 115.700 0.197 0.000 2.381 302 S HA 0.198 4.669 4.470 0.001 0.000 0.193 302 S C -2.774 171.881 174.600 0.092 0.000 1.287 302 S CA -1.435 56.868 58.200 0.171 0.000 1.199 302 S CB 0.810 64.076 63.200 0.110 0.000 1.214 302 S HN -0.073 nan 8.310 nan 0.000 0.444 303 P HA 0.279 nan 4.420 nan 0.000 0.276 303 P C -0.534 176.812 177.300 0.076 0.000 1.235 303 P CA -0.226 62.940 63.100 0.111 0.000 0.772 303 P CB 0.667 32.463 31.700 0.159 0.000 0.871 304 E N 2.988 123.259 120.200 0.119 0.000 2.299 304 E HA 0.132 4.483 4.350 0.001 0.000 0.272 304 E C 0.492 177.203 176.600 0.185 0.000 1.043 304 E CA -0.360 56.110 56.400 0.118 0.000 0.895 304 E CB 0.378 30.127 29.700 0.082 0.000 1.011 304 E HN 0.339 nan 8.360 nan 0.000 0.432 305 I N 4.063 124.653 120.570 0.034 0.000 2.668 305 I HA -0.109 4.062 4.170 0.001 0.000 0.285 305 I C 1.470 177.567 176.117 -0.033 0.000 1.168 305 I CA 0.447 61.730 61.300 -0.029 0.000 1.424 305 I CB 0.042 37.999 38.000 -0.072 0.000 1.377 305 I HN 0.295 nan 8.210 nan 0.000 0.560 306 V N 4.878 124.731 119.914 -0.101 0.000 3.398 306 V HA 0.288 4.409 4.120 0.001 0.000 0.298 306 V C 0.086 176.081 176.094 -0.165 0.000 1.496 306 V CA -0.141 62.063 62.300 -0.159 0.000 1.044 306 V CB 0.254 31.881 31.823 -0.327 0.000 0.880 306 V HN 0.496 nan 8.190 nan 0.000 0.443 307 V N -1.696 118.143 119.914 -0.125 0.000 2.876 307 V HA 0.711 4.832 4.120 0.001 0.000 0.312 307 V C -0.998 175.056 176.094 -0.067 0.000 1.085 307 V CA -0.599 61.651 62.300 -0.084 0.000 0.945 307 V CB 1.900 33.687 31.823 -0.060 0.000 1.017 307 V HN 0.399 nan 8.190 nan 0.000 0.428 308 Q N 2.174 121.943 119.800 -0.052 0.000 2.331 308 Q HA 0.775 5.116 4.340 0.001 0.000 0.267 308 Q C -0.385 175.592 176.000 -0.038 0.000 1.006 308 Q CA -0.649 55.124 55.803 -0.050 0.000 0.818 308 Q CB 2.024 30.733 28.738 -0.048 0.000 1.276 308 Q HN 1.317 nan 8.270 nan 0.000 0.450 309 A N 2.976 125.774 122.820 -0.036 0.000 2.363 309 A HA 0.432 4.753 4.320 0.001 0.000 0.270 309 A C -0.283 177.287 177.584 -0.023 0.000 1.121 309 A CA -0.175 51.849 52.037 -0.022 0.000 0.800 309 A CB 0.695 19.686 19.000 -0.016 0.000 1.052 309 A HN 0.718 nan 8.150 nan 0.000 0.493 310 T N 2.556 117.099 114.554 -0.018 0.000 2.771 310 T HA 0.399 4.749 4.350 0.001 0.000 0.291 310 T C 0.113 174.806 174.700 -0.011 0.000 0.954 310 T CA -0.251 61.837 62.100 -0.019 0.000 1.045 310 T CB 0.774 69.628 68.868 -0.022 0.000 0.917 310 T HN 0.399 nan 8.240 nan 0.000 0.484 311 V N 5.424 125.331 119.914 -0.012 0.000 2.488 311 V HA 0.220 4.341 4.120 0.001 0.000 0.277 311 V C 0.269 176.360 176.094 -0.005 0.000 1.046 311 V CA -0.627 61.669 62.300 -0.007 0.000 0.986 311 V CB 0.555 32.373 31.823 -0.009 0.000 0.989 311 V HN 0.595 nan 8.190 nan 0.000 0.475 312 L N 0.000 121.223 121.223 0.000 0.000 2.949 312 L HA 0.000 4.340 4.340 0.001 0.000 0.249 312 L CA 0.000 54.840 54.840 0.001 0.000 0.813 312 L CB 0.000 42.062 42.059 0.005 0.000 0.961 312 L HN 0.000 nan 8.230 nan 0.000 0.502