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 3kbi_1_B DATA FIRST_RESID 4 DATA SEQUENCE ECRVLSIQSH VIRGYVGNRA ATFPLQVLGF EIDAVNSVQF SNHTGYAHWK DATA SEQUENCE GQVLNSDELQ ELYEGLRLNN MNKYDYVLTG YTRDKSFLAM VVDIVQELKQ DATA SEQUENCE QNPRLVYVCD PVLGDKWDGE GSMYVPEDLL PVYKEKVVPL ADIITPNQFE DATA SEQUENCE AELLSGRKIH SQEEALRVMD MLHSMGPDTV VITSSDLPSP QGSNYLIVLG DATA SEQUENCE SQRRRNPAGS VVMERIRMDI RKVDAVFVGT GDLFAAMLLA WTHKHPNNLK DATA SEQUENCE VACEKTVSTL HHVLQRTIQC AKAQXXXXXX PSPMQLELRM VQSKRDIEDP 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 0.000 176.578 176.600 -0.037 0.000 1.382 4 E CA 0.000 56.367 56.400 -0.054 0.000 0.976 4 E CB 0.000 29.673 29.700 -0.044 0.000 0.812 5 C N 1.827 121.088 119.300 -0.065 0.000 2.291 5 C HA 0.596 5.059 4.460 0.004 0.000 0.322 5 C C -0.395 174.670 174.990 0.124 0.000 1.205 5 C CA -0.332 58.691 59.018 0.009 0.000 1.495 5 C CB -0.723 26.904 27.740 -0.188 0.000 2.127 5 C HN 0.516 nan 8.230 nan 0.000 0.452 6 R N 4.296 124.899 120.500 0.172 0.000 2.297 6 R HA 0.666 5.008 4.340 0.004 0.000 0.308 6 R C -0.969 175.603 176.300 0.453 0.000 1.029 6 R CA -0.402 55.844 56.100 0.243 0.000 0.929 6 R CB 1.554 31.880 30.300 0.045 0.000 1.046 6 R HN 0.564 nan 8.270 nan 0.000 0.461 7 V N 4.736 124.896 119.914 0.411 0.000 2.487 7 V HA 0.257 4.379 4.120 0.004 0.000 0.298 7 V C -0.790 175.395 176.094 0.150 0.000 1.028 7 V CA -0.888 61.588 62.300 0.294 0.000 0.860 7 V CB 1.794 33.672 31.823 0.092 0.000 0.991 7 V HN 0.498 nan 8.190 nan 0.000 0.427 8 L N 4.637 125.779 121.223 -0.135 0.000 2.264 8 L HA 0.575 4.917 4.340 0.004 0.000 0.287 8 L C 0.249 177.027 176.870 -0.154 0.000 1.039 8 L CA 0.584 55.180 54.840 -0.407 0.000 0.829 8 L CB 1.336 42.804 42.059 -0.984 0.000 1.211 8 L HN 0.667 nan 8.230 nan 0.000 0.427 9 S N 6.113 121.780 115.700 -0.056 0.000 2.422 9 S HA 0.574 5.046 4.470 0.004 0.000 0.308 9 S C -0.232 174.385 174.600 0.029 0.000 1.097 9 S CA -0.591 57.612 58.200 0.005 0.000 1.099 9 S CB 0.130 63.345 63.200 0.025 0.000 0.976 9 S HN 0.531 nan 8.310 nan 0.000 0.471 10 I N 5.728 126.330 120.570 0.052 0.000 2.361 10 I HA 0.364 4.537 4.170 0.004 0.000 0.282 10 I C 0.161 176.365 176.117 0.145 0.000 1.075 10 I CA -0.193 61.169 61.300 0.103 0.000 1.205 10 I CB 0.458 38.519 38.000 0.102 0.000 1.406 10 I HN 0.595 nan 8.210 nan 0.000 0.481 11 Q N 2.637 122.515 119.800 0.131 0.000 2.693 11 Q HA 0.472 4.814 4.340 0.004 0.000 0.306 11 Q C -0.706 175.362 176.000 0.114 0.000 0.969 11 Q CA -1.016 54.862 55.803 0.125 0.000 0.757 11 Q CB 2.042 30.853 28.738 0.122 0.000 1.494 11 Q HN 0.413 nan 8.270 nan 0.000 0.459 12 S N 0.822 116.580 115.700 0.097 0.000 2.573 12 S HA 0.081 4.554 4.470 0.004 0.000 0.277 12 S C -0.682 173.993 174.600 0.125 0.000 1.346 12 S CA -0.156 58.083 58.200 0.065 0.000 1.034 12 S CB 0.133 63.319 63.200 -0.023 0.000 0.879 12 S HN 0.422 nan 8.310 nan 0.000 0.528 13 H N 0.531 119.617 119.070 0.027 0.000 2.717 13 H HA 0.598 5.157 4.556 0.003 0.000 0.366 13 H C -1.209 174.151 175.328 0.053 0.000 1.132 13 H CA -0.772 55.302 56.048 0.043 0.000 1.180 13 H CB 1.480 31.278 29.762 0.060 0.000 1.678 13 H HN 0.496 nan 8.280 nan 0.000 0.537 14 V N 2.918 122.487 119.914 -0.574 0.000 2.914 14 V HA 0.310 4.432 4.120 0.004 0.000 0.314 14 V C 0.710 176.437 176.094 -0.612 0.000 1.084 14 V CA -0.895 61.175 62.300 -0.383 0.000 0.963 14 V CB 1.610 33.309 31.823 -0.206 0.000 1.025 14 V HN 0.612 nan 8.190 nan 0.000 0.432 15 I N 0.560 120.952 120.570 -0.296 0.000 2.162 15 I HA 0.122 4.294 4.170 0.004 0.000 0.238 15 I C 1.374 177.351 176.117 -0.232 0.000 1.076 15 I CA 1.291 62.470 61.300 -0.201 0.000 1.353 15 I CB -0.631 37.316 38.000 -0.088 0.000 1.063 15 I HN 0.859 nan 8.210 nan 0.000 0.408 16 R N 1.235 121.598 120.500 -0.229 0.000 2.368 16 R HA 0.537 4.879 4.340 0.004 0.000 0.302 16 R C -0.217 175.920 176.300 -0.270 0.000 1.002 16 R CA 0.450 56.407 56.100 -0.238 0.000 0.929 16 R CB 0.858 31.029 30.300 -0.215 0.000 1.073 16 R HN 0.529 nan 8.270 nan 0.000 0.464 17 G N 2.043 110.642 108.800 -0.334 0.000 2.655 17 G HA2 -0.138 3.824 3.960 0.004 0.000 0.680 17 G HA3 -0.138 3.824 3.960 0.004 0.000 0.680 17 G C -1.746 172.794 174.900 -0.600 0.000 1.302 17 G CA -0.440 44.500 45.100 -0.267 0.000 0.872 17 G HN 0.464 nan 8.290 nan 0.000 0.540 18 Y N -0.211 120.152 120.300 0.105 0.000 2.373 18 Y HA 0.586 5.138 4.550 0.004 0.000 0.327 18 Y C 0.595 176.542 175.900 0.079 0.000 1.036 18 Y CA -0.211 57.936 58.100 0.078 0.000 1.265 18 Y CB 1.873 40.378 38.460 0.075 0.000 1.108 18 Y HN 1.234 nan 8.280 nan 0.000 0.471 19 V N -0.503 119.494 119.914 0.138 0.000 3.216 19 V HA 1.010 5.132 4.120 0.004 0.000 0.302 19 V C 0.376 176.510 176.094 0.066 0.000 1.286 19 V CA -0.498 61.849 62.300 0.078 0.000 1.048 19 V CB 1.281 33.109 31.823 0.008 0.000 1.081 19 V HN 1.059 nan 8.190 nan 0.000 0.442 20 G N 2.095 110.930 108.800 0.059 0.000 2.634 20 G HA2 -0.354 3.608 3.960 0.004 0.000 0.309 20 G HA3 -0.354 3.608 3.960 0.004 0.000 0.309 20 G C 0.693 175.660 174.900 0.111 0.000 1.265 20 G CA 1.071 46.220 45.100 0.081 0.000 0.998 20 G HN 1.221 nan 8.290 nan 0.000 0.551 21 N N 0.797 119.574 118.700 0.129 0.000 2.364 21 N HA -0.051 4.691 4.740 0.004 0.000 0.183 21 N C 2.323 177.945 175.510 0.187 0.000 1.022 21 N CA 1.075 54.215 53.050 0.150 0.000 0.883 21 N CB -0.228 38.357 38.487 0.163 0.000 0.965 21 N HN 0.408 nan 8.380 nan 0.000 0.438 22 R N 0.417 121.030 120.500 0.188 0.000 2.115 22 R HA 0.114 4.456 4.340 0.004 0.000 0.226 22 R C 1.823 178.319 176.300 0.326 0.000 1.100 22 R CA 0.746 56.979 56.100 0.221 0.000 0.980 22 R CB -0.438 29.889 30.300 0.046 0.000 0.875 22 R HN 0.179 nan 8.270 nan 0.000 0.445 23 A N 0.442 123.410 122.820 0.246 0.000 1.970 23 A HA 0.115 4.437 4.320 0.004 0.000 0.216 23 A C 2.146 179.823 177.584 0.156 0.000 1.170 23 A CA 1.316 53.487 52.037 0.222 0.000 0.645 23 A CB -0.154 18.944 19.000 0.164 0.000 0.816 23 A HN 0.292 nan 8.150 nan 0.000 0.447 24 A N -1.305 121.590 122.820 0.125 0.000 2.030 24 A HA 0.127 4.449 4.320 0.004 0.000 0.215 24 A C 2.183 179.799 177.584 0.053 0.000 1.164 24 A CA 1.709 53.783 52.037 0.060 0.000 0.697 24 A CB -0.747 18.275 19.000 0.035 0.000 0.827 24 A HN 0.360 nan 8.150 nan 0.000 0.457 25 T N -0.346 114.280 114.554 0.120 0.000 2.668 25 T HA -0.101 4.251 4.350 0.004 0.000 0.262 25 T C 1.648 176.439 174.700 0.152 0.000 1.045 25 T CA 1.594 63.769 62.100 0.125 0.000 1.152 25 T CB -0.469 68.497 68.868 0.163 0.000 0.864 25 T HN 0.420 nan 8.240 nan 0.000 0.419 26 F N 3.390 123.383 119.950 0.071 0.000 2.065 26 F HA -0.073 4.457 4.527 0.005 0.000 0.298 26 F C -1.071 174.741 175.800 0.020 0.000 1.112 26 F CA 1.000 59.033 58.000 0.055 0.000 1.212 26 F CB -1.502 37.538 39.000 0.067 0.000 0.975 26 F HN 0.147 nan 8.300 nan 0.000 0.476 27 P HA -0.210 nan 4.420 nan 0.000 0.214 27 P C 2.210 179.366 177.300 -0.240 0.000 1.163 27 P CA 2.009 64.966 63.100 -0.237 0.000 0.889 27 P CB -0.174 31.475 31.700 -0.085 0.000 0.790 28 L N -1.131 119.982 121.223 -0.185 0.000 2.131 28 L HA -0.203 4.140 4.340 0.004 0.000 0.210 28 L C 2.626 179.480 176.870 -0.026 0.000 1.092 28 L CA 1.502 56.227 54.840 -0.192 0.000 0.759 28 L CB -0.805 41.084 42.059 -0.282 0.000 0.903 28 L HN 0.052 nan 8.230 nan 0.000 0.435 29 Q N -0.822 118.942 119.800 -0.060 0.000 2.079 29 Q HA -0.157 4.185 4.340 0.004 0.000 0.200 29 Q C 2.372 178.311 176.000 -0.101 0.000 0.974 29 Q CA 1.199 56.986 55.803 -0.028 0.000 0.840 29 Q CB -0.122 28.620 28.738 0.008 0.000 0.898 29 Q HN 0.322 nan 8.270 nan 0.000 0.430 30 V N 1.215 120.969 119.914 -0.266 0.000 2.392 30 V HA -0.226 3.897 4.120 0.004 0.000 0.249 30 V C 1.884 177.889 176.094 -0.148 0.000 1.059 30 V CA 1.444 63.566 62.300 -0.296 0.000 1.051 30 V CB -0.286 31.206 31.823 -0.553 0.000 0.658 30 V HN 0.363 nan 8.190 nan 0.000 0.455 31 L N 0.075 121.239 121.223 -0.098 0.000 2.627 31 L HA 0.267 4.610 4.340 0.004 0.000 0.233 31 L C 1.636 178.471 176.870 -0.057 0.000 1.144 31 L CA 0.792 55.605 54.840 -0.044 0.000 0.892 31 L CB -0.407 41.634 42.059 -0.029 0.000 1.039 31 L HN 0.546 nan 8.230 nan 0.000 0.442 32 G N -0.613 108.150 108.800 -0.062 0.000 2.141 32 G HA2 -0.294 3.669 3.960 0.004 0.000 0.242 32 G HA3 -0.294 3.669 3.960 0.004 0.000 0.242 32 G C 0.058 174.826 174.900 -0.219 0.000 0.982 32 G CA -0.450 44.561 45.100 -0.149 0.000 0.662 32 G HN 0.169 nan 8.290 nan 0.000 0.527 33 F N 0.976 120.836 119.950 -0.150 0.000 2.384 33 F HA 0.498 5.026 4.527 0.002 0.000 0.338 33 F C 0.966 176.722 175.800 -0.074 0.000 1.103 33 F CA -0.842 57.073 58.000 -0.142 0.000 1.157 33 F CB 0.951 39.828 39.000 -0.205 0.000 1.167 33 F HN -0.128 nan 8.300 nan 0.000 0.529 34 E N 3.885 124.154 120.200 0.116 0.000 1.892 34 E HA 0.116 4.468 4.350 0.004 0.000 0.271 34 E C -0.335 176.355 176.600 0.151 0.000 1.146 34 E CA -0.106 56.352 56.400 0.097 0.000 1.096 34 E CB 0.398 30.134 29.700 0.060 0.000 1.155 34 E HN 0.504 nan 8.360 nan 0.000 0.458 35 I N 1.961 122.611 120.570 0.134 0.000 2.342 35 I HA 0.097 4.269 4.170 0.004 0.000 0.291 35 I C -0.605 175.584 176.117 0.121 0.000 1.010 35 I CA -0.476 60.897 61.300 0.122 0.000 1.308 35 I CB 0.618 38.654 38.000 0.060 0.000 1.400 35 I HN -0.023 nan 8.210 nan 0.000 0.488 36 D N 7.679 128.168 120.400 0.149 0.000 2.233 36 D HA 0.480 5.122 4.640 0.004 0.000 0.240 36 D C -0.475 175.869 176.300 0.072 0.000 1.074 36 D CA -0.056 54.024 54.000 0.133 0.000 0.838 36 D CB 1.990 42.925 40.800 0.224 0.000 1.124 36 D HN 0.603 nan 8.370 nan 0.000 0.475 37 A N 2.299 125.157 122.820 0.063 0.000 2.258 37 A HA 0.494 4.816 4.320 0.004 0.000 0.316 37 A C -0.390 177.220 177.584 0.044 0.000 1.279 37 A CA -0.676 51.391 52.037 0.051 0.000 0.876 37 A CB 0.732 19.766 19.000 0.057 0.000 1.170 37 A HN 0.360 nan 8.150 nan 0.000 0.520 38 V N 4.599 124.543 119.914 0.051 0.000 2.348 38 V HA 0.158 4.280 4.120 0.004 0.000 0.270 38 V C -0.317 175.836 176.094 0.099 0.000 1.037 38 V CA -0.875 61.467 62.300 0.070 0.000 0.872 38 V CB 0.830 32.695 31.823 0.070 0.000 1.002 38 V HN 0.828 nan 8.190 nan 0.000 0.464 39 N N 3.342 122.094 118.700 0.087 0.000 2.401 39 N HA 0.081 4.823 4.740 0.004 0.000 0.255 39 N C 1.260 176.850 175.510 0.134 0.000 1.110 39 N CA 0.075 53.190 53.050 0.107 0.000 0.949 39 N CB 1.703 40.231 38.487 0.068 0.000 1.110 39 N HN 0.778 nan 8.380 nan 0.000 0.490 40 S N 0.523 116.292 115.700 0.116 0.000 2.522 40 S HA 0.054 4.526 4.470 0.004 0.000 0.227 40 S C 0.820 175.396 174.600 -0.041 0.000 0.986 40 S CA 0.082 58.290 58.200 0.014 0.000 0.929 40 S CB -0.216 62.876 63.200 -0.180 0.000 0.769 40 S HN 0.439 nan 8.310 nan 0.000 0.529 41 V N -1.924 118.025 119.914 0.058 0.000 3.167 41 V HA 0.631 4.754 4.120 0.004 0.000 0.293 41 V C -1.774 174.474 176.094 0.256 0.000 1.379 41 V CA -0.983 61.401 62.300 0.140 0.000 1.019 41 V CB 1.831 33.642 31.823 -0.021 0.000 1.115 41 V HN 0.209 nan 8.190 nan 0.000 0.442 42 Q N 2.331 122.371 119.800 0.401 0.000 2.397 42 Q HA 0.676 5.018 4.340 0.004 0.000 0.260 42 Q C -2.271 174.011 176.000 0.468 0.000 1.002 42 Q CA -0.419 55.614 55.803 0.383 0.000 0.716 42 Q CB 1.428 30.325 28.738 0.265 0.000 1.258 42 Q HN 0.752 nan 8.270 nan 0.000 0.477 43 F N 0.242 120.213 119.950 0.035 0.000 2.556 43 F HA 0.320 4.849 4.527 0.004 0.000 0.327 43 F C 1.509 177.288 175.800 -0.035 0.000 1.059 43 F CA -0.725 57.289 58.000 0.023 0.000 0.953 43 F CB 1.978 40.988 39.000 0.016 0.000 1.227 43 F HN 0.660 nan 8.300 nan 0.000 0.478 44 S N 0.479 116.228 115.700 0.081 0.000 2.399 44 S HA -0.021 4.451 4.470 0.004 0.000 0.231 44 S C 0.197 174.737 174.600 -0.100 0.000 1.022 44 S CA 1.047 59.229 58.200 -0.030 0.000 0.983 44 S CB -0.674 62.491 63.200 -0.058 0.000 0.803 44 S HN 0.769 nan 8.310 nan 0.000 0.480 45 N N -0.057 118.612 118.700 -0.051 0.000 3.261 45 N HA 0.102 4.844 4.740 0.004 0.000 0.248 45 N C -1.369 174.121 175.510 -0.034 0.000 1.498 45 N CA -0.673 52.252 53.050 -0.208 0.000 0.884 45 N CB 0.394 38.476 38.487 -0.674 0.000 1.428 45 N HN 0.409 nan 8.380 nan 0.000 0.517 46 H N -1.683 117.418 119.070 0.051 0.000 2.690 46 H HA 0.240 4.798 4.556 0.004 0.000 0.365 46 H C 1.248 176.558 175.328 -0.030 0.000 1.142 46 H CA 0.515 56.553 56.048 -0.017 0.000 1.417 46 H CB 0.238 29.986 29.762 -0.022 0.000 1.446 46 H HN 0.689 nan 8.280 nan 0.000 0.599 47 T N -1.280 113.170 114.554 -0.173 0.000 3.139 47 T HA -0.014 4.338 4.350 0.004 0.000 0.267 47 T C 1.762 176.412 174.700 -0.083 0.000 1.164 47 T CA 0.447 62.187 62.100 -0.601 0.000 1.075 47 T CB -0.812 67.452 68.868 -1.006 0.000 0.904 47 T HN 0.793 nan 8.240 nan 0.000 0.540 48 G N -0.728 108.287 108.800 0.358 0.000 2.777 48 G HA2 0.203 4.165 3.960 0.004 0.000 0.211 48 G HA3 0.203 4.165 3.960 0.004 0.000 0.211 48 G C 0.029 175.015 174.900 0.142 0.000 1.149 48 G CA -0.388 44.852 45.100 0.233 0.000 0.785 48 G HN 0.516 nan 8.290 nan 0.000 0.536 49 Y N -0.532 119.800 120.300 0.053 0.000 2.281 49 Y HA 0.417 4.969 4.550 0.003 0.000 0.337 49 Y C 1.784 177.735 175.900 0.085 0.000 1.304 49 Y CA -0.104 58.009 58.100 0.022 0.000 1.465 49 Y CB 1.176 39.621 38.460 -0.025 0.000 1.350 49 Y HN 0.019 nan 8.280 nan 0.000 0.575 50 A N 0.276 123.180 122.820 0.140 0.000 1.972 50 A HA -0.080 4.242 4.320 0.004 0.000 0.219 50 A C 0.299 177.646 177.584 -0.394 0.000 1.169 50 A CA 1.358 53.296 52.037 -0.164 0.000 0.635 50 A CB -0.557 18.263 19.000 -0.299 0.000 0.810 50 A HN 0.708 nan 8.150 nan 0.000 0.446 51 H N -2.123 117.031 119.070 0.141 0.000 2.821 51 H HA 0.523 5.081 4.556 0.004 0.000 0.373 51 H C -1.018 174.374 175.328 0.107 0.000 1.165 51 H CA -0.452 55.573 56.048 -0.039 0.000 1.154 51 H CB 1.232 30.946 29.762 -0.080 0.000 1.765 51 H HN 0.611 nan 8.280 nan 0.000 0.549 52 W N 0.346 121.707 121.300 0.102 0.000 3.464 52 W HA 0.543 5.206 4.660 0.004 0.000 0.292 52 W C -2.054 174.441 176.519 -0.041 0.000 1.262 52 W CA -0.819 56.548 57.345 0.038 0.000 1.202 52 W CB 1.203 30.748 29.460 0.142 0.000 1.334 52 W HN 0.429 nan 8.180 nan 0.000 0.561 53 K N 1.079 121.523 120.400 0.074 0.000 2.536 53 K HA 0.786 5.108 4.320 0.004 0.000 0.269 53 K C -0.309 175.983 176.600 -0.513 0.000 0.965 53 K CA -0.677 55.489 56.287 -0.202 0.000 0.860 53 K CB 2.903 35.296 32.500 -0.179 0.000 1.423 53 K HN 0.926 nan 8.250 nan 0.000 0.438 54 G N 0.918 109.267 108.800 -0.752 0.000 2.320 54 G HA2 0.245 4.207 3.960 0.004 0.000 0.297 54 G HA3 0.245 4.207 3.960 0.004 0.000 0.297 54 G C -2.083 172.494 174.900 -0.538 0.000 1.344 54 G CA -0.795 43.831 45.100 -0.790 0.000 0.851 54 G HN 0.314 nan 8.290 nan 0.000 0.567 55 Q N -1.211 118.509 119.800 -0.132 0.000 2.297 55 Q HA 0.741 5.083 4.340 0.004 0.000 0.268 55 Q C 0.083 176.259 176.000 0.293 0.000 1.045 55 Q CA -0.889 54.959 55.803 0.075 0.000 0.861 55 Q CB 2.532 31.308 28.738 0.064 0.000 1.344 55 Q HN 1.386 nan 8.270 nan 0.000 0.452 56 V N -1.018 119.037 119.914 0.235 0.000 2.769 56 V HA 0.686 4.808 4.120 0.004 0.000 0.312 56 V C -0.998 175.171 176.094 0.125 0.000 1.061 56 V CA -1.173 61.245 62.300 0.197 0.000 0.931 56 V CB 1.557 33.476 31.823 0.161 0.000 1.010 56 V HN 0.678 nan 8.190 nan 0.000 0.433 57 L N 4.328 125.607 121.223 0.094 0.000 2.350 57 L HA 0.588 4.930 4.340 0.004 0.000 0.275 57 L C 0.088 177.091 176.870 0.223 0.000 1.099 57 L CA 0.359 55.298 54.840 0.166 0.000 0.808 57 L CB 1.111 43.312 42.059 0.236 0.000 1.149 57 L HN 1.119 nan 8.230 nan 0.000 0.442 58 N N 0.553 119.400 118.700 0.245 0.000 2.485 58 N HA 0.308 5.050 4.740 0.004 0.000 0.280 58 N C 0.659 176.347 175.510 0.298 0.000 1.205 58 N CA -0.168 53.047 53.050 0.274 0.000 0.959 58 N CB 0.933 39.512 38.487 0.154 0.000 1.206 58 N HN 0.541 nan 8.380 nan 0.000 0.545 59 S N -0.948 114.893 115.700 0.235 0.000 2.420 59 S HA -0.219 4.253 4.470 0.004 0.000 0.237 59 S C 0.838 175.419 174.600 -0.032 0.000 1.023 59 S CA 1.170 59.369 58.200 -0.002 0.000 0.991 59 S CB -0.499 62.689 63.200 -0.021 0.000 0.792 59 S HN 0.627 nan 8.310 nan 0.000 0.488 60 D N 1.701 122.118 120.400 0.028 0.000 2.149 60 D HA -0.033 4.609 4.640 0.004 0.000 0.201 60 D C 2.045 178.362 176.300 0.028 0.000 0.972 60 D CA 1.172 55.183 54.000 0.019 0.000 0.835 60 D CB -0.203 40.615 40.800 0.031 0.000 0.966 60 D HN 0.665 nan 8.370 nan 0.000 0.476 61 E N 0.474 120.708 120.200 0.057 0.000 2.150 61 E HA -0.128 4.224 4.350 0.004 0.000 0.193 61 E C 2.123 178.758 176.600 0.058 0.000 0.985 61 E CA 0.205 56.646 56.400 0.067 0.000 0.814 61 E CB 0.028 29.787 29.700 0.099 0.000 0.752 61 E HN 0.108 nan 8.360 nan 0.000 0.466 62 L N 1.529 122.769 121.223 0.029 0.000 2.005 62 L HA -0.227 4.115 4.340 0.004 0.000 0.207 62 L C 2.541 179.394 176.870 -0.028 0.000 1.072 62 L CA 1.969 56.783 54.840 -0.043 0.000 0.744 62 L CB -0.557 41.310 42.059 -0.321 0.000 0.895 62 L HN 0.051 nan 8.230 nan 0.000 0.433 63 Q N -0.517 119.255 119.800 -0.046 0.000 2.096 63 Q HA -0.305 4.038 4.340 0.004 0.000 0.204 63 Q C 2.218 178.262 176.000 0.072 0.000 0.982 63 Q CA 2.221 58.032 55.803 0.012 0.000 0.850 63 Q CB -0.337 28.393 28.738 -0.014 0.000 0.901 63 Q HN 0.737 nan 8.270 nan 0.000 0.422 64 E N 0.107 120.334 120.200 0.045 0.000 2.058 64 E HA -0.213 4.139 4.350 0.004 0.000 0.194 64 E C 2.123 178.750 176.600 0.045 0.000 0.997 64 E CA 1.314 57.739 56.400 0.041 0.000 0.801 64 E CB -0.164 29.556 29.700 0.034 0.000 0.746 64 E HN 0.486 nan 8.360 nan 0.000 0.450 65 L N -0.012 121.245 121.223 0.058 0.000 2.042 65 L HA -0.210 4.132 4.340 0.004 0.000 0.210 65 L C 2.599 179.513 176.870 0.074 0.000 1.076 65 L CA 1.447 56.323 54.840 0.060 0.000 0.749 65 L CB -0.564 41.537 42.059 0.070 0.000 0.893 65 L HN 0.307 nan 8.230 nan 0.000 0.432 66 Y N 0.937 121.226 120.300 -0.019 0.000 2.293 66 Y HA -0.268 4.284 4.550 0.003 0.000 0.291 66 Y C 2.497 178.396 175.900 -0.003 0.000 1.137 66 Y CA 1.684 59.774 58.100 -0.016 0.000 1.202 66 Y CB -0.053 38.379 38.460 -0.047 0.000 0.990 66 Y HN 0.146 nan 8.280 nan 0.000 0.537 67 E N -0.060 120.102 120.200 -0.062 0.000 2.077 67 E HA -0.111 4.242 4.350 0.004 0.000 0.193 67 E C 2.486 178.999 176.600 -0.146 0.000 0.989 67 E CA 1.612 57.941 56.400 -0.118 0.000 0.800 67 E CB -0.989 28.699 29.700 -0.020 0.000 0.746 67 E HN 0.520 nan 8.360 nan 0.000 0.452 68 G N 0.567 109.315 108.800 -0.087 0.000 2.440 68 G HA2 -0.246 3.716 3.960 0.004 0.000 0.218 68 G HA3 -0.246 3.716 3.960 0.004 0.000 0.218 68 G C 1.616 176.456 174.900 -0.101 0.000 1.154 68 G CA 1.012 46.072 45.100 -0.068 0.000 0.767 68 G HN 0.297 nan 8.290 nan 0.000 0.552 69 L N -0.431 120.706 121.223 -0.142 0.000 2.027 69 L HA -0.020 4.322 4.340 0.004 0.000 0.206 69 L C 2.959 179.695 176.870 -0.224 0.000 1.074 69 L CA 1.246 56.001 54.840 -0.143 0.000 0.745 69 L CB -0.440 41.560 42.059 -0.099 0.000 0.898 69 L HN 0.180 nan 8.230 nan 0.000 0.433 70 R N 0.679 120.930 120.500 -0.415 0.000 2.080 70 R HA -0.182 4.160 4.340 0.004 0.000 0.236 70 R C 2.386 178.581 176.300 -0.175 0.000 1.137 70 R CA 1.541 57.428 56.100 -0.354 0.000 0.943 70 R CB -0.349 29.678 30.300 -0.455 0.000 0.846 70 R HN 0.288 nan 8.270 nan 0.000 0.431 71 L N 0.929 122.066 121.223 -0.143 0.000 2.081 71 L HA -0.216 4.126 4.340 0.004 0.000 0.212 71 L C 1.601 178.430 176.870 -0.068 0.000 1.080 71 L CA 1.180 55.970 54.840 -0.084 0.000 0.754 71 L CB -0.413 41.607 42.059 -0.065 0.000 0.893 71 L HN 0.289 nan 8.230 nan 0.000 0.433 72 N N 0.164 118.820 118.700 -0.074 0.000 2.383 72 N HA -0.075 4.667 4.740 0.004 0.000 0.192 72 N C 0.175 175.650 175.510 -0.058 0.000 1.141 72 N CA 0.190 53.207 53.050 -0.055 0.000 0.851 72 N CB -0.131 38.329 38.487 -0.046 0.000 0.976 72 N HN 0.342 nan 8.380 nan 0.000 0.465 73 N N 0.221 118.880 118.700 -0.070 0.000 2.747 73 N HA -0.179 4.563 4.740 0.004 0.000 0.249 73 N C -0.303 175.166 175.510 -0.068 0.000 1.107 73 N CA 0.210 53.222 53.050 -0.062 0.000 0.707 73 N CB -0.713 37.746 38.487 -0.047 0.000 1.054 73 N HN 0.237 nan 8.380 nan 0.000 0.555 74 M N 0.464 120.018 119.600 -0.076 0.000 2.576 74 M HA 0.103 4.585 4.480 0.004 0.000 0.322 74 M C 0.254 176.517 176.300 -0.062 0.000 1.184 74 M CA -0.174 55.077 55.300 -0.081 0.000 0.967 74 M CB 0.216 32.783 32.600 -0.055 0.000 1.372 74 M HN 0.189 nan 8.290 nan 0.000 0.509 75 N N 1.566 120.248 118.700 -0.029 0.000 3.271 75 N HA 0.172 4.914 4.740 0.004 0.000 0.303 75 N C -1.080 174.494 175.510 0.107 0.000 1.415 75 N CA -0.240 52.883 53.050 0.121 0.000 1.159 75 N CB 0.097 38.625 38.487 0.067 0.000 1.432 75 N HN 0.208 nan 8.380 nan 0.000 0.521 76 K N 1.546 121.892 120.400 -0.089 0.000 2.604 76 K HA 0.316 4.638 4.320 0.004 0.000 0.247 76 K C -1.481 174.931 176.600 -0.314 0.000 0.956 76 K CA -0.403 55.823 56.287 -0.103 0.000 0.896 76 K CB 1.205 33.636 32.500 -0.115 0.000 1.131 76 K HN 0.139 nan 8.250 nan 0.000 0.440 77 Y N 0.197 120.524 120.300 0.045 0.000 2.570 77 Y HA 0.229 4.780 4.550 0.003 0.000 0.345 77 Y C 0.798 176.721 175.900 0.038 0.000 1.014 77 Y CA -0.694 57.441 58.100 0.057 0.000 1.063 77 Y CB 1.760 40.263 38.460 0.072 0.000 1.272 77 Y HN 0.511 nan 8.280 nan 0.000 0.477 78 D N 0.071 120.611 120.400 0.232 0.000 2.324 78 D HA 0.025 4.667 4.640 0.004 0.000 0.212 78 D C -0.708 175.542 176.300 -0.083 0.000 0.984 78 D CA 1.261 55.304 54.000 0.073 0.000 0.885 78 D CB 0.576 41.470 40.800 0.157 0.000 0.996 78 D HN 0.343 nan 8.370 nan 0.000 0.505 79 Y N -0.438 119.975 120.300 0.188 0.000 2.581 79 Y HA 0.451 5.002 4.550 0.002 0.000 0.345 79 Y C -0.329 175.623 175.900 0.087 0.000 1.036 79 Y CA -0.983 57.199 58.100 0.137 0.000 1.042 79 Y CB 2.265 40.782 38.460 0.096 0.000 1.289 79 Y HN -0.419 nan 8.280 nan 0.000 0.471 80 V N 3.093 123.156 119.914 0.247 0.000 2.709 80 V HA 0.559 4.682 4.120 0.004 0.000 0.308 80 V C -1.474 174.762 176.094 0.237 0.000 1.062 80 V CA -0.731 61.616 62.300 0.077 0.000 0.901 80 V CB 2.243 33.982 31.823 -0.140 0.000 1.003 80 V HN 0.537 nan 8.190 nan 0.000 0.425 81 L N 4.955 126.269 121.223 0.153 0.000 2.439 81 L HA 0.904 5.247 4.340 0.004 0.000 0.270 81 L C -0.165 176.818 176.870 0.189 0.000 0.972 81 L CA 0.343 55.295 54.840 0.187 0.000 0.836 81 L CB 2.172 44.275 42.059 0.072 0.000 1.255 81 L HN 0.906 nan 8.230 nan 0.000 0.404 82 T N 1.031 115.748 114.554 0.273 0.000 2.901 82 T HA 0.979 5.331 4.350 0.004 0.000 0.293 82 T C -0.190 174.630 174.700 0.200 0.000 1.084 82 T CA -0.078 62.167 62.100 0.243 0.000 1.008 82 T CB 1.881 70.944 68.868 0.325 0.000 1.170 82 T HN 0.821 nan 8.240 nan 0.000 0.509 83 G N -0.079 108.835 108.800 0.191 0.000 3.433 83 G HA2 0.377 4.339 3.960 0.004 0.000 0.173 83 G HA3 0.377 4.339 3.960 0.004 0.000 0.173 83 G C -1.157 173.865 174.900 0.204 0.000 1.196 83 G CA -0.735 44.474 45.100 0.181 0.000 1.062 83 G HN 0.875 nan 8.290 nan 0.000 0.699 84 Y N 2.640 122.991 120.300 0.085 0.000 2.729 84 Y HA 0.429 4.981 4.550 0.003 0.000 0.331 84 Y C -0.422 175.512 175.900 0.056 0.000 1.208 84 Y CA 0.564 58.705 58.100 0.068 0.000 1.521 84 Y CB 0.227 38.686 38.460 -0.002 0.000 1.233 84 Y HN 0.218 nan 8.280 nan 0.000 0.539 85 T N 7.936 122.140 114.554 -0.584 0.000 2.881 85 T HA 0.298 4.650 4.350 0.004 0.000 0.290 85 T C 0.617 174.893 174.700 -0.707 0.000 1.000 85 T CA -0.895 60.902 62.100 -0.504 0.000 0.978 85 T CB 1.357 70.166 68.868 -0.097 0.000 0.997 85 T HN 0.777 nan 8.240 nan 0.000 0.443 86 R N 1.124 121.235 120.500 -0.648 0.000 2.265 86 R HA 0.308 4.650 4.340 0.004 0.000 0.194 86 R C -0.231 175.982 176.300 -0.145 0.000 0.931 86 R CA -0.060 55.814 56.100 -0.376 0.000 1.032 86 R CB 0.306 30.480 30.300 -0.209 0.000 0.980 86 R HN 0.500 nan 8.270 nan 0.000 0.497 87 D N 0.624 120.954 120.400 -0.117 0.000 2.787 87 D HA 0.128 4.771 4.640 0.004 0.000 0.246 87 D C 0.302 176.625 176.300 0.040 0.000 1.150 87 D CA -0.777 53.218 54.000 -0.007 0.000 0.864 87 D CB 2.237 43.051 40.800 0.024 0.000 1.481 87 D HN -0.035 nan 8.370 nan 0.000 0.509 88 K N 1.604 122.017 120.400 0.021 0.000 2.032 88 K HA -0.181 4.141 4.320 0.004 0.000 0.209 88 K C 1.561 178.168 176.600 0.012 0.000 1.048 88 K CA 2.031 58.319 56.287 0.001 0.000 0.927 88 K CB -0.073 32.427 32.500 -0.001 0.000 0.712 88 K HN 0.480 nan 8.250 nan 0.000 0.441 89 S N -0.184 115.539 115.700 0.039 0.000 2.423 89 S HA -0.151 4.322 4.470 0.004 0.000 0.231 89 S C 1.868 176.485 174.600 0.028 0.000 1.014 89 S CA 0.781 58.995 58.200 0.025 0.000 0.965 89 S CB -0.581 62.641 63.200 0.037 0.000 0.785 89 S HN 0.414 nan 8.310 nan 0.000 0.495 90 F N 1.737 121.654 119.950 -0.056 0.000 2.128 90 F HA 0.123 4.652 4.527 0.003 0.000 0.295 90 F C 2.024 177.768 175.800 -0.093 0.000 1.100 90 F CA 0.951 58.914 58.000 -0.062 0.000 1.260 90 F CB -0.403 38.565 39.000 -0.054 0.000 1.009 90 F HN 0.221 nan 8.300 nan 0.000 0.476 91 L N 0.694 121.988 121.223 0.118 0.000 2.079 91 L HA -0.104 4.239 4.340 0.004 0.000 0.210 91 L C 2.407 179.202 176.870 -0.125 0.000 1.081 91 L CA 2.027 56.845 54.840 -0.037 0.000 0.752 91 L CB -1.321 40.647 42.059 -0.151 0.000 0.896 91 L HN 0.176 nan 8.230 nan 0.000 0.433 92 A N -1.118 121.638 122.820 -0.107 0.000 1.902 92 A HA -0.259 4.063 4.320 0.004 0.000 0.217 92 A C 2.301 179.792 177.584 -0.156 0.000 1.181 92 A CA 2.138 54.106 52.037 -0.115 0.000 0.623 92 A CB -0.650 18.303 19.000 -0.080 0.000 0.818 92 A HN 0.514 nan 8.150 nan 0.000 0.443 93 M N -0.257 119.219 119.600 -0.206 0.000 2.175 93 M HA -0.042 4.440 4.480 0.004 0.000 0.264 93 M C 1.870 177.973 176.300 -0.328 0.000 1.063 93 M CA 1.525 56.661 55.300 -0.274 0.000 1.119 93 M CB -0.596 31.791 32.600 -0.355 0.000 1.377 93 M HN 0.101 nan 8.290 nan 0.000 0.415 94 V N -0.815 118.892 119.914 -0.346 0.000 2.332 94 V HA -0.263 3.859 4.120 0.004 0.000 0.248 94 V C 2.370 178.297 176.094 -0.279 0.000 1.055 94 V CA 1.754 63.867 62.300 -0.312 0.000 1.038 94 V CB -0.857 30.850 31.823 -0.193 0.000 0.651 94 V HN 0.378 nan 8.190 nan 0.000 0.450 95 V N 0.196 119.986 119.914 -0.207 0.000 2.287 95 V HA -0.275 3.847 4.120 0.004 0.000 0.248 95 V C 2.275 178.260 176.094 -0.182 0.000 1.053 95 V CA 2.298 64.501 62.300 -0.162 0.000 1.027 95 V CB -0.692 31.067 31.823 -0.107 0.000 0.646 95 V HN 0.581 nan 8.190 nan 0.000 0.447 96 D N -0.244 120.040 120.400 -0.193 0.000 2.144 96 D HA -0.098 4.544 4.640 0.004 0.000 0.199 96 D C 2.058 178.197 176.300 -0.268 0.000 0.984 96 D CA 1.235 55.123 54.000 -0.188 0.000 0.834 96 D CB -0.106 40.594 40.800 -0.167 0.000 0.955 96 D HN 0.412 nan 8.370 nan 0.000 0.465 97 I N 0.352 120.692 120.570 -0.383 0.000 2.202 97 I HA -0.202 3.971 4.170 0.004 0.000 0.242 97 I C 2.411 178.282 176.117 -0.410 0.000 1.091 97 I CA 0.514 61.467 61.300 -0.578 0.000 1.368 97 I CB -0.079 37.512 38.000 -0.682 0.000 1.058 97 I HN -0.130 nan 8.210 nan 0.000 0.410 98 V N 0.397 120.096 119.914 -0.359 0.000 2.343 98 V HA -0.338 3.784 4.120 0.004 0.000 0.247 98 V C 2.460 178.444 176.094 -0.183 0.000 1.051 98 V CA 1.935 64.042 62.300 -0.322 0.000 1.036 98 V CB -0.690 30.841 31.823 -0.487 0.000 0.654 98 V HN 0.478 nan 8.190 nan 0.000 0.451 99 Q N -0.281 119.427 119.800 -0.154 0.000 2.061 99 Q HA -0.301 4.041 4.340 0.004 0.000 0.204 99 Q C 2.355 178.318 176.000 -0.062 0.000 0.984 99 Q CA 2.408 58.160 55.803 -0.084 0.000 0.846 99 Q CB -0.127 28.565 28.738 -0.077 0.000 0.902 99 Q HN 0.764 nan 8.270 nan 0.000 0.421 100 E N -0.265 119.886 120.200 -0.083 0.000 2.072 100 E HA -0.161 4.191 4.350 0.004 0.000 0.190 100 E C 1.956 178.571 176.600 0.025 0.000 0.982 100 E CA 0.717 57.106 56.400 -0.018 0.000 0.803 100 E CB -0.029 29.671 29.700 0.001 0.000 0.755 100 E HN 0.386 nan 8.360 nan 0.000 0.453 101 L N 0.614 121.839 121.223 0.003 0.000 2.131 101 L HA -0.149 4.193 4.340 0.004 0.000 0.210 101 L C 2.430 179.325 176.870 0.042 0.000 1.092 101 L CA 1.065 55.945 54.840 0.066 0.000 0.759 101 L CB -0.263 41.831 42.059 0.058 0.000 0.903 101 L HN 0.053 nan 8.230 nan 0.000 0.435 102 K N -0.314 120.090 120.400 0.006 0.000 2.365 102 K HA -0.124 4.199 4.320 0.004 0.000 0.199 102 K C 2.015 178.624 176.600 0.016 0.000 1.045 102 K CA 0.760 57.054 56.287 0.011 0.000 0.962 102 K CB 0.083 32.587 32.500 0.006 0.000 0.759 102 K HN 0.441 nan 8.250 nan 0.000 0.469 103 Q N 0.067 119.878 119.800 0.017 0.000 2.096 103 Q HA -0.082 4.260 4.340 0.004 0.000 0.197 103 Q C 2.084 178.098 176.000 0.024 0.000 0.964 103 Q CA 0.813 56.627 55.803 0.018 0.000 0.838 103 Q CB 0.219 28.968 28.738 0.018 0.000 0.906 103 Q HN 0.170 nan 8.270 nan 0.000 0.444 104 Q N 0.490 120.311 119.800 0.036 0.000 2.050 104 Q HA -0.083 4.259 4.340 0.004 0.000 0.202 104 Q C 0.562 176.577 176.000 0.026 0.000 0.980 104 Q CA 1.029 56.853 55.803 0.035 0.000 0.840 104 Q CB -0.202 28.569 28.738 0.056 0.000 0.898 104 Q HN 0.125 nan 8.270 nan 0.000 0.424 105 N N -0.097 118.621 118.700 0.030 0.000 2.617 105 N HA 0.189 4.931 4.740 0.004 0.000 0.263 105 N C -2.424 173.094 175.510 0.014 0.000 1.074 105 N CA -2.029 51.032 53.050 0.019 0.000 0.841 105 N CB 1.564 40.066 38.487 0.024 0.000 1.221 105 N HN -0.254 nan 8.380 nan 0.000 0.529 106 P HA 0.005 nan 4.420 nan 0.000 0.225 106 P C 0.442 177.744 177.300 0.002 0.000 1.148 106 P CA 0.953 64.058 63.100 0.008 0.000 0.779 106 P CB 0.293 31.998 31.700 0.007 0.000 0.780 107 R N -1.095 119.402 120.500 -0.007 0.000 2.317 107 R HA 0.184 4.526 4.340 0.004 0.000 0.208 107 R C 0.742 177.010 176.300 -0.054 0.000 0.914 107 R CA -0.368 55.719 56.100 -0.022 0.000 1.060 107 R CB -0.458 29.829 30.300 -0.020 0.000 1.015 107 R HN 0.243 nan 8.270 nan 0.000 0.498 108 L N 1.717 122.917 121.223 -0.037 0.000 2.499 108 L HA 0.052 4.394 4.340 0.004 0.000 0.273 108 L C -0.437 176.394 176.870 -0.066 0.000 1.195 108 L CA 0.036 54.840 54.840 -0.060 0.000 0.882 108 L CB 0.741 42.804 42.059 0.006 0.000 1.133 108 L HN -0.182 nan 8.230 nan 0.000 0.483 109 V N 6.646 126.451 119.914 -0.182 0.000 2.350 109 V HA 0.153 4.276 4.120 0.004 0.000 0.276 109 V C -0.438 175.757 176.094 0.168 0.000 1.028 109 V CA -0.318 61.941 62.300 -0.067 0.000 0.860 109 V CB 0.972 32.660 31.823 -0.226 0.000 0.990 109 V HN 0.628 nan 8.190 nan 0.000 0.453 110 Y N 5.322 125.655 120.300 0.055 0.000 2.404 110 Y HA 0.548 5.099 4.550 0.003 0.000 0.344 110 Y C -0.224 175.741 175.900 0.107 0.000 0.970 110 Y CA -0.923 57.225 58.100 0.080 0.000 1.180 110 Y CB 1.302 39.788 38.460 0.044 0.000 1.138 110 Y HN 0.423 nan 8.280 nan 0.000 0.510 111 V N 7.127 127.205 119.914 0.273 0.000 2.406 111 V HA 0.137 4.260 4.120 0.004 0.000 0.272 111 V C -0.234 175.804 176.094 -0.093 0.000 1.043 111 V CA -0.545 61.789 62.300 0.056 0.000 0.915 111 V CB 0.823 32.718 31.823 0.119 0.000 0.988 111 V HN 0.902 nan 8.190 nan 0.000 0.466 112 C N 5.000 124.140 119.300 -0.267 0.000 2.364 112 C HA 0.539 5.001 4.460 0.004 0.000 0.324 112 C C -0.476 174.470 174.990 -0.074 0.000 1.234 112 C CA -0.697 58.178 59.018 -0.237 0.000 1.417 112 C CB 0.725 28.133 27.740 -0.554 0.000 2.101 112 C HN 0.916 nan 8.230 nan 0.000 0.466 113 D N 7.348 127.760 120.400 0.019 0.000 2.428 113 D HA 0.327 4.969 4.640 0.004 0.000 0.221 113 D C -1.994 174.299 176.300 -0.013 0.000 1.123 113 D CA -1.888 52.124 54.000 0.020 0.000 0.869 113 D CB 1.386 42.230 40.800 0.074 0.000 1.032 113 D HN 0.500 nan 8.370 nan 0.000 0.506 114 P HA 0.033 nan 4.420 nan 0.000 0.237 114 P C -0.226 176.837 177.300 -0.395 0.000 1.788 114 P CA -0.362 62.462 63.100 -0.461 0.000 1.061 114 P CB 0.050 31.425 31.700 -0.542 0.000 1.967 115 V N 4.262 124.093 119.914 -0.139 0.000 2.450 115 V HA -0.017 4.105 4.120 0.004 0.000 0.281 115 V C 1.710 177.813 176.094 0.015 0.000 1.019 115 V CA 0.801 63.120 62.300 0.031 0.000 1.062 115 V CB 0.241 32.203 31.823 0.230 0.000 0.979 115 V HN 0.399 nan 8.190 nan 0.000 0.477 116 L N 3.764 124.993 121.223 0.009 0.000 2.885 116 L HA 0.614 4.956 4.340 0.004 0.000 0.251 116 L C 0.973 177.851 176.870 0.013 0.000 1.071 116 L CA 0.667 55.524 54.840 0.028 0.000 0.956 116 L CB 0.697 42.710 42.059 -0.076 0.000 1.483 116 L HN 0.834 nan 8.230 nan 0.000 0.525 117 G N -1.058 107.622 108.800 -0.200 0.000 2.344 117 G HA2 0.254 4.216 3.960 0.004 0.000 0.282 117 G HA3 0.254 4.216 3.960 0.004 0.000 0.282 117 G C -2.353 171.984 174.900 -0.939 0.000 1.281 117 G CA -0.270 44.209 45.100 -1.035 0.000 0.877 117 G HN -0.131 nan 8.290 nan 0.000 0.494 118 D N -0.986 118.586 120.400 -1.379 0.000 2.768 118 D HA 0.566 5.208 4.640 0.004 0.000 0.327 118 D C -0.971 174.491 176.300 -1.397 0.000 1.302 118 D CA -0.387 52.920 54.000 -1.155 0.000 0.897 118 D CB 1.878 42.070 40.800 -1.014 0.000 1.420 118 D HN 0.450 nan 8.370 nan 0.000 0.494 119 K N -0.045 119.716 120.400 -1.065 0.000 2.281 119 K HA 0.516 4.838 4.320 0.004 0.000 0.242 119 K C -0.120 176.017 176.600 -0.770 0.000 0.971 119 K CA -0.697 55.170 56.287 -0.700 0.000 0.834 119 K CB 2.416 34.697 32.500 -0.366 0.000 1.181 119 K HN 0.397 nan 8.250 nan 0.000 0.435 120 W N -0.408 120.816 121.300 -0.127 0.000 3.184 120 W HA 0.066 4.729 4.660 0.004 0.000 0.182 120 W C 0.357 176.844 176.519 -0.054 0.000 0.992 120 W CA 0.103 57.402 57.345 -0.076 0.000 1.342 120 W CB 0.422 29.841 29.460 -0.068 0.000 0.673 120 W HN 0.650 nan 8.180 nan 0.000 0.830 121 D N -0.657 119.835 120.400 0.154 0.000 2.799 121 D HA 0.212 4.855 4.640 0.004 0.000 0.267 121 D C 1.784 178.107 176.300 0.040 0.000 1.468 121 D CA 1.521 55.572 54.000 0.086 0.000 1.077 121 D CB 0.277 41.121 40.800 0.073 0.000 1.065 121 D HN 0.108 nan 8.370 nan 0.000 0.359 122 G N -0.217 108.598 108.800 0.025 0.000 2.920 122 G HA2 -0.001 3.961 3.960 0.004 0.000 0.215 122 G HA3 -0.001 3.961 3.960 0.004 0.000 0.215 122 G C -0.350 174.556 174.900 0.010 0.000 1.523 122 G CA -0.219 44.889 45.100 0.013 0.000 0.667 122 G HN -0.000 nan 8.290 nan 0.000 1.029 123 E N 2.011 122.227 120.200 0.027 0.000 2.079 123 E HA 0.523 4.875 4.350 0.004 0.000 0.252 123 E C 0.951 177.555 176.600 0.006 0.000 0.992 123 E CA -0.055 56.375 56.400 0.051 0.000 0.829 123 E CB 0.775 30.513 29.700 0.064 0.000 1.158 123 E HN 0.407 nan 8.360 nan 0.000 0.435 124 G N 1.613 110.335 108.800 -0.130 0.000 2.413 124 G HA2 0.194 4.156 3.960 0.004 0.000 0.300 124 G HA3 0.194 4.156 3.960 0.004 0.000 0.300 124 G C 0.022 174.731 174.900 -0.318 0.000 1.370 124 G CA 0.100 44.968 45.100 -0.387 0.000 1.110 124 G HN 0.515 nan 8.290 nan 0.000 0.596 125 S N -2.166 113.261 115.700 -0.455 0.000 2.618 125 S HA 0.679 5.151 4.470 0.004 0.000 0.277 125 S C -0.502 173.946 174.600 -0.253 0.000 1.138 125 S CA -0.896 57.207 58.200 -0.161 0.000 0.844 125 S CB 1.731 64.957 63.200 0.042 0.000 1.127 125 S HN 0.517 nan 8.310 nan 0.000 0.474 126 M N 1.587 121.194 119.600 0.010 0.000 2.288 126 M HA 0.369 4.851 4.480 0.004 0.000 0.334 126 M C -0.584 175.805 176.300 0.147 0.000 1.150 126 M CA -0.460 54.866 55.300 0.043 0.000 1.118 126 M CB 0.680 33.372 32.600 0.153 0.000 1.501 126 M HN 0.845 nan 8.290 nan 0.000 0.462 127 Y N 0.760 121.155 120.300 0.158 0.000 2.467 127 Y HA 0.303 4.855 4.550 0.003 0.000 0.250 127 Y C 0.433 176.449 175.900 0.192 0.000 1.155 127 Y CA -0.732 57.465 58.100 0.162 0.000 1.249 127 Y CB -0.235 38.330 38.460 0.176 0.000 1.146 127 Y HN 0.422 nan 8.280 nan 0.000 0.524 128 V N -3.883 116.209 119.914 0.296 0.000 3.130 128 V HA 0.718 4.840 4.120 0.004 0.000 0.310 128 V C -2.937 173.242 176.094 0.141 0.000 1.158 128 V CA -3.220 59.201 62.300 0.201 0.000 1.029 128 V CB 1.785 33.697 31.823 0.148 0.000 1.057 128 V HN -0.303 nan 8.190 nan 0.000 0.436 129 P HA 0.156 nan 4.420 nan 0.000 0.265 129 P C 0.509 177.859 177.300 0.084 0.000 1.187 129 P CA 0.331 63.481 63.100 0.084 0.000 0.766 129 P CB 0.370 32.106 31.700 0.060 0.000 0.820 130 E N 1.580 121.825 120.200 0.075 0.000 2.268 130 E HA -0.179 4.174 4.350 0.004 0.000 0.195 130 E C 1.063 177.697 176.600 0.057 0.000 0.995 130 E CA 0.995 57.436 56.400 0.067 0.000 0.836 130 E CB -0.163 29.572 29.700 0.057 0.000 0.763 130 E HN 0.617 nan 8.360 nan 0.000 0.491 131 D N 0.502 120.931 120.400 0.049 0.000 2.378 131 D HA -0.121 4.521 4.640 0.004 0.000 0.227 131 D C 1.507 177.826 176.300 0.032 0.000 1.012 131 D CA 0.358 54.379 54.000 0.035 0.000 0.905 131 D CB 0.042 40.858 40.800 0.027 0.000 0.895 131 D HN 0.144 nan 8.370 nan 0.000 0.532 132 L N -0.191 121.065 121.223 0.055 0.000 2.307 132 L HA 0.087 4.429 4.340 0.004 0.000 0.211 132 L C 2.188 179.137 176.870 0.133 0.000 1.099 132 L CA 0.362 55.235 54.840 0.055 0.000 0.816 132 L CB -0.688 41.434 42.059 0.107 0.000 0.952 132 L HN 0.067 nan 8.230 nan 0.000 0.455 133 L N 0.825 122.133 121.223 0.142 0.000 1.989 133 L HA -0.130 4.212 4.340 0.004 0.000 0.211 133 L C -0.521 176.408 176.870 0.099 0.000 1.071 133 L CA 2.295 57.217 54.840 0.136 0.000 0.749 133 L CB -1.616 40.473 42.059 0.050 0.000 0.890 133 L HN 0.144 nan 8.230 nan 0.000 0.431 134 P HA -0.102 nan 4.420 nan 0.000 0.218 134 P C 2.034 179.349 177.300 0.026 0.000 1.149 134 P CA 1.180 64.298 63.100 0.030 0.000 0.817 134 P CB 0.032 31.742 31.700 0.016 0.000 0.785 135 V N -1.861 118.056 119.914 0.005 0.000 2.358 135 V HA -0.244 3.878 4.120 0.004 0.000 0.246 135 V C 2.100 178.167 176.094 -0.045 0.000 1.047 135 V CA 1.671 63.941 62.300 -0.050 0.000 1.035 135 V CB -1.330 30.422 31.823 -0.119 0.000 0.658 135 V HN 0.091 nan 8.190 nan 0.000 0.452 136 Y N 0.599 120.898 120.300 -0.003 0.000 2.145 136 Y HA -0.213 4.339 4.550 0.003 0.000 0.286 136 Y C 2.611 178.503 175.900 -0.015 0.000 1.145 136 Y CA 1.792 59.888 58.100 -0.006 0.000 1.148 136 Y CB -0.095 38.353 38.460 -0.020 0.000 0.981 136 Y HN 0.151 nan 8.280 nan 0.000 0.507 137 K N 0.082 120.568 120.400 0.143 0.000 2.002 137 K HA -0.202 4.120 4.320 0.004 0.000 0.209 137 K C 1.723 178.349 176.600 0.044 0.000 1.048 137 K CA 2.047 58.373 56.287 0.065 0.000 0.930 137 K CB -0.187 32.332 32.500 0.032 0.000 0.714 137 K HN 0.442 nan 8.250 nan 0.000 0.438 138 E N -0.084 120.135 120.200 0.033 0.000 2.318 138 E HA -0.022 4.330 4.350 0.004 0.000 0.193 138 E C 1.619 178.229 176.600 0.017 0.000 0.998 138 E CA 0.513 56.925 56.400 0.019 0.000 0.859 138 E CB 0.391 30.096 29.700 0.009 0.000 0.812 138 E HN 0.106 nan 8.360 nan 0.000 0.492 139 K N 0.098 120.507 120.400 0.015 0.000 2.362 139 K HA 0.126 4.448 4.320 0.004 0.000 0.203 139 K C 2.160 178.783 176.600 0.038 0.000 1.198 139 K CA 0.395 56.687 56.287 0.008 0.000 0.908 139 K CB 0.066 32.550 32.500 -0.027 0.000 1.236 139 K HN -0.041 nan 8.250 nan 0.000 0.487 140 V N 1.754 121.698 119.914 0.049 0.000 2.255 140 V HA -0.153 3.970 4.120 0.004 0.000 0.243 140 V C 2.503 178.686 176.094 0.148 0.000 1.038 140 V CA 1.374 63.753 62.300 0.132 0.000 1.008 140 V CB -0.598 31.300 31.823 0.125 0.000 0.645 140 V HN -0.102 nan 8.190 nan 0.000 0.449 141 V N 0.570 120.561 119.914 0.128 0.000 2.324 141 V HA -0.182 3.940 4.120 0.004 0.000 0.250 141 V C 0.096 176.217 176.094 0.044 0.000 1.060 141 V CA 2.601 64.936 62.300 0.057 0.000 1.042 141 V CB -1.889 29.956 31.823 0.037 0.000 0.650 141 V HN 0.485 nan 8.190 nan 0.000 0.450 142 P HA -0.123 nan 4.420 nan 0.000 0.219 142 P C 1.749 179.089 177.300 0.068 0.000 1.146 142 P CA 1.373 64.502 63.100 0.049 0.000 0.808 142 P CB 0.002 31.727 31.700 0.041 0.000 0.779 143 L N -2.399 118.887 121.223 0.106 0.000 2.416 143 L HA 0.157 4.499 4.340 0.004 0.000 0.216 143 L C 1.207 178.206 176.870 0.215 0.000 1.098 143 L CA -0.273 54.666 54.840 0.164 0.000 0.840 143 L CB -0.527 41.660 42.059 0.215 0.000 0.981 143 L HN -0.125 nan 8.230 nan 0.000 0.462 144 A N -0.092 122.784 122.820 0.093 0.000 2.425 144 A HA 0.028 4.350 4.320 0.004 0.000 0.242 144 A C 0.382 177.955 177.584 -0.018 0.000 1.077 144 A CA 0.055 52.020 52.037 -0.120 0.000 0.781 144 A CB 0.205 19.026 19.000 -0.297 0.000 1.020 144 A HN 0.218 nan 8.150 nan 0.000 0.494 145 D N 0.093 120.484 120.400 -0.016 0.000 2.455 145 D HA 0.220 4.862 4.640 0.004 0.000 0.228 145 D C -0.149 176.173 176.300 0.037 0.000 1.070 145 D CA 0.908 54.933 54.000 0.042 0.000 0.881 145 D CB 0.473 41.322 40.800 0.080 0.000 1.087 145 D HN 0.498 nan 8.370 nan 0.000 0.498 146 I N 2.374 122.942 120.570 -0.004 0.000 2.512 146 I HA 0.323 4.495 4.170 0.004 0.000 0.287 146 I C -0.636 175.452 176.117 -0.049 0.000 1.069 146 I CA -0.833 60.474 61.300 0.012 0.000 1.056 146 I CB 2.440 40.479 38.000 0.066 0.000 1.229 146 I HN -0.173 nan 8.210 nan 0.000 0.429 147 I N 2.325 122.869 120.570 -0.044 0.000 2.740 147 I HA 0.696 4.868 4.170 0.004 0.000 0.303 147 I C 0.021 176.126 176.117 -0.020 0.000 1.044 147 I CA -0.462 60.798 61.300 -0.066 0.000 1.064 147 I CB 2.487 40.423 38.000 -0.106 0.000 1.249 147 I HN 0.574 nan 8.210 nan 0.000 0.433 148 T N 0.813 115.359 114.554 -0.015 0.000 3.630 148 T HA 0.458 4.810 4.350 0.004 0.000 0.238 148 T C -2.524 172.139 174.700 -0.061 0.000 1.195 148 T CA -1.400 60.708 62.100 0.014 0.000 1.433 148 T CB -0.095 68.851 68.868 0.130 0.000 0.940 148 T HN 0.536 nan 8.240 nan 0.000 0.641 149 P HA 0.250 nan 4.420 nan 0.000 0.277 149 P C -0.366 176.858 177.300 -0.127 0.000 1.240 149 P CA -0.314 62.710 63.100 -0.127 0.000 0.798 149 P CB 0.985 32.593 31.700 -0.153 0.000 0.979 150 N N 0.753 119.381 118.700 -0.119 0.000 2.418 150 N HA 0.044 4.786 4.740 0.004 0.000 0.283 150 N C 1.286 176.733 175.510 -0.104 0.000 1.267 150 N CA -0.445 52.532 53.050 -0.121 0.000 0.975 150 N CB -0.277 38.141 38.487 -0.115 0.000 1.167 150 N HN 0.454 nan 8.380 nan 0.000 0.581 151 Q N -1.191 118.553 119.800 -0.094 0.000 2.061 151 Q HA -0.198 4.144 4.340 0.004 0.000 0.204 151 Q C 1.597 177.553 176.000 -0.072 0.000 0.984 151 Q CA 1.541 57.292 55.803 -0.086 0.000 0.846 151 Q CB -0.292 28.398 28.738 -0.079 0.000 0.902 151 Q HN 0.652 nan 8.270 nan 0.000 0.421 152 F N 1.585 121.415 119.950 -0.200 0.000 2.120 152 F HA -0.223 4.306 4.527 0.004 0.000 0.300 152 F C 1.760 177.446 175.800 -0.190 0.000 1.095 152 F CA 2.158 60.035 58.000 -0.205 0.000 1.249 152 F CB -0.097 38.747 39.000 -0.261 0.000 0.995 152 F HN 0.174 nan 8.300 nan 0.000 0.480 153 E N 0.119 120.196 120.200 -0.205 0.000 2.106 153 E HA -0.129 4.223 4.350 0.004 0.000 0.192 153 E C 2.386 178.816 176.600 -0.283 0.000 0.984 153 E CA 0.873 57.094 56.400 -0.298 0.000 0.806 153 E CB -0.454 29.134 29.700 -0.186 0.000 0.750 153 E HN 0.494 nan 8.360 nan 0.000 0.458 154 A N 1.741 124.432 122.820 -0.214 0.000 1.933 154 A HA -0.243 4.079 4.320 0.004 0.000 0.218 154 A C 1.943 179.407 177.584 -0.199 0.000 1.175 154 A CA 1.453 53.379 52.037 -0.184 0.000 0.628 154 A CB -0.365 18.547 19.000 -0.146 0.000 0.814 154 A HN 0.170 nan 8.150 nan 0.000 0.444 155 E N -0.107 119.950 120.200 -0.237 0.000 2.047 155 E HA -0.128 4.224 4.350 0.004 0.000 0.191 155 E C 1.975 178.414 176.600 -0.268 0.000 0.987 155 E CA 1.111 57.369 56.400 -0.237 0.000 0.799 155 E CB -0.313 29.238 29.700 -0.250 0.000 0.752 155 E HN 0.610 nan 8.360 nan 0.000 0.449 156 L N 0.754 121.741 121.223 -0.392 0.000 2.046 156 L HA -0.199 4.143 4.340 0.004 0.000 0.208 156 L C 2.508 179.247 176.870 -0.218 0.000 1.077 156 L CA 0.937 55.566 54.840 -0.352 0.000 0.747 156 L CB -0.362 41.405 42.059 -0.487 0.000 0.896 156 L HN 0.173 nan 8.230 nan 0.000 0.432 157 L N -0.605 120.493 121.223 -0.209 0.000 2.056 157 L HA -0.178 4.165 4.340 0.004 0.000 0.207 157 L C 2.830 179.637 176.870 -0.105 0.000 1.078 157 L CA 1.624 56.381 54.840 -0.139 0.000 0.749 157 L CB -0.540 41.431 42.059 -0.147 0.000 0.901 157 L HN 0.385 nan 8.230 nan 0.000 0.433 158 S N -0.759 114.871 115.700 -0.116 0.000 2.425 158 S HA 0.058 4.530 4.470 0.004 0.000 0.225 158 S C 1.595 176.149 174.600 -0.076 0.000 1.024 158 S CA 0.509 58.657 58.200 -0.086 0.000 0.951 158 S CB 0.115 63.263 63.200 -0.087 0.000 0.796 158 S HN 0.521 nan 8.310 nan 0.000 0.498 159 G N 1.216 109.958 108.800 -0.097 0.000 2.149 159 G HA2 -0.254 3.708 3.960 0.004 0.000 0.235 159 G HA3 -0.254 3.708 3.960 0.004 0.000 0.235 159 G C -0.100 174.760 174.900 -0.067 0.000 1.018 159 G CA 0.200 45.252 45.100 -0.080 0.000 0.728 159 G HN 0.816 nan 8.290 nan 0.000 0.508 160 R N -0.446 120.005 120.500 -0.080 0.000 2.651 160 R HA 0.597 4.940 4.340 0.004 0.000 0.278 160 R C -0.310 175.934 176.300 -0.094 0.000 1.010 160 R CA -0.928 55.135 56.100 -0.062 0.000 0.896 160 R CB 1.154 31.428 30.300 -0.044 0.000 1.211 160 R HN 0.125 nan 8.270 nan 0.000 0.456 161 K N 3.321 123.669 120.400 -0.087 0.000 2.118 161 K HA 0.381 4.703 4.320 0.004 0.000 0.264 161 K C -0.658 175.783 176.600 -0.266 0.000 1.000 161 K CA -0.414 55.759 56.287 -0.190 0.000 0.929 161 K CB 0.835 33.215 32.500 -0.201 0.000 1.021 161 K HN 0.478 nan 8.250 nan 0.000 0.463 162 I N 3.493 123.842 120.570 -0.369 0.000 2.382 162 I HA 0.178 4.351 4.170 0.004 0.000 0.286 162 I C -0.354 175.529 176.117 -0.389 0.000 1.002 162 I CA -0.507 60.626 61.300 -0.279 0.000 1.135 162 I CB 1.328 39.233 38.000 -0.158 0.000 1.288 162 I HN 0.784 nan 8.210 nan 0.000 0.448 163 H N 2.491 121.551 119.070 -0.017 0.000 2.986 163 H HA 0.240 4.798 4.556 0.004 0.000 0.267 163 H C 0.219 175.540 175.328 -0.012 0.000 1.072 163 H CA -0.119 55.921 56.048 -0.013 0.000 1.202 163 H CB 0.650 30.406 29.762 -0.010 0.000 1.535 163 H HN 0.598 nan 8.280 nan 0.000 0.522 164 S N -1.377 114.370 115.700 0.079 0.000 2.643 164 S HA 0.079 4.551 4.470 0.004 0.000 0.270 164 S C 0.659 175.269 174.600 0.017 0.000 1.166 164 S CA -0.925 57.302 58.200 0.044 0.000 0.815 164 S CB 2.303 65.532 63.200 0.048 0.000 1.139 164 S HN 0.188 nan 8.310 nan 0.000 0.472 165 Q N 0.854 120.660 119.800 0.010 0.000 2.050 165 Q HA -0.214 4.128 4.340 0.004 0.000 0.202 165 Q C 1.773 177.776 176.000 0.005 0.000 0.980 165 Q CA 2.404 58.209 55.803 0.002 0.000 0.840 165 Q CB -0.405 28.334 28.738 0.002 0.000 0.898 165 Q HN 0.889 nan 8.270 nan 0.000 0.424 166 E N -0.046 120.160 120.200 0.010 0.000 2.110 166 E HA -0.222 4.131 4.350 0.004 0.000 0.193 166 E C 1.752 178.359 176.600 0.012 0.000 0.988 166 E CA 1.454 57.860 56.400 0.011 0.000 0.804 166 E CB -0.206 29.501 29.700 0.012 0.000 0.745 166 E HN 0.440 nan 8.360 nan 0.000 0.458 167 E N 0.524 120.734 120.200 0.017 0.000 2.106 167 E HA -0.119 4.233 4.350 0.004 0.000 0.192 167 E C 2.093 178.688 176.600 -0.009 0.000 0.984 167 E CA 0.933 57.343 56.400 0.015 0.000 0.806 167 E CB -0.125 29.599 29.700 0.040 0.000 0.750 167 E HN 0.434 nan 8.360 nan 0.000 0.458 168 A N 0.932 123.742 122.820 -0.016 0.000 1.877 168 A HA -0.181 4.141 4.320 0.004 0.000 0.216 168 A C 2.134 179.705 177.584 -0.023 0.000 1.186 168 A CA 1.082 53.100 52.037 -0.032 0.000 0.620 168 A CB -0.697 18.284 19.000 -0.032 0.000 0.822 168 A HN 0.192 nan 8.150 nan 0.000 0.443 169 L N -0.995 120.225 121.223 -0.005 0.000 2.079 169 L HA -0.205 4.137 4.340 0.004 0.000 0.210 169 L C 2.761 179.640 176.870 0.016 0.000 1.081 169 L CA 1.710 56.557 54.840 0.011 0.000 0.752 169 L CB -0.533 41.537 42.059 0.018 0.000 0.896 169 L HN 0.407 nan 8.230 nan 0.000 0.433 170 R N 0.518 121.022 120.500 0.008 0.000 2.096 170 R HA -0.109 4.233 4.340 0.004 0.000 0.235 170 R C 1.952 178.252 176.300 -0.002 0.000 1.127 170 R CA 1.648 57.754 56.100 0.010 0.000 0.968 170 R CB -1.029 29.275 30.300 0.007 0.000 0.861 170 R HN 0.132 nan 8.270 nan 0.000 0.440 171 V N 0.850 120.751 119.914 -0.022 0.000 2.358 171 V HA -0.233 3.889 4.120 0.004 0.000 0.246 171 V C 2.385 178.445 176.094 -0.057 0.000 1.047 171 V CA 2.184 64.457 62.300 -0.045 0.000 1.035 171 V CB -0.431 31.351 31.823 -0.068 0.000 0.658 171 V HN 0.332 nan 8.190 nan 0.000 0.452 172 M N -0.361 119.205 119.600 -0.056 0.000 2.149 172 M HA -0.210 4.272 4.480 0.004 0.000 0.261 172 M C 1.895 178.164 176.300 -0.053 0.000 1.064 172 M CA 1.799 57.035 55.300 -0.106 0.000 1.102 172 M CB -0.631 31.929 32.600 -0.067 0.000 1.369 172 M HN 0.329 nan 8.290 nan 0.000 0.408 173 D N 0.209 120.655 120.400 0.076 0.000 2.144 173 D HA -0.102 4.540 4.640 0.004 0.000 0.200 173 D C 1.935 178.291 176.300 0.092 0.000 0.978 173 D CA 1.290 55.386 54.000 0.161 0.000 0.833 173 D CB -0.180 40.677 40.800 0.094 0.000 0.961 173 D HN 0.409 nan 8.370 nan 0.000 0.470 174 M N -0.132 119.481 119.600 0.023 0.000 2.132 174 M HA -0.074 4.408 4.480 0.004 0.000 0.263 174 M C 2.224 178.517 176.300 -0.011 0.000 1.065 174 M CA 0.952 56.255 55.300 0.004 0.000 1.122 174 M CB -0.133 32.456 32.600 -0.018 0.000 1.365 174 M HN -0.019 nan 8.290 nan 0.000 0.411 175 L N -1.114 120.073 121.223 -0.061 0.000 2.093 175 L HA -0.222 4.121 4.340 0.004 0.000 0.208 175 L C 2.643 179.471 176.870 -0.069 0.000 1.085 175 L CA 0.911 55.691 54.840 -0.099 0.000 0.755 175 L CB -1.003 40.950 42.059 -0.176 0.000 0.904 175 L HN 0.362 nan 8.230 nan 0.000 0.435 176 H N -0.225 118.838 119.070 -0.010 0.000 2.321 176 H HA -0.134 4.425 4.556 0.005 0.000 0.300 176 H C 2.625 177.952 175.328 -0.001 0.000 1.087 176 H CA 1.870 57.916 56.048 -0.003 0.000 1.319 176 H CB -0.279 29.483 29.762 -0.000 0.000 1.379 176 H HN 0.405 nan 8.280 nan 0.000 0.501 177 S N 0.274 116.051 115.700 0.128 0.000 2.419 177 S HA -0.132 4.340 4.470 0.004 0.000 0.233 177 S C 2.175 176.802 174.600 0.045 0.000 1.016 177 S CA 1.014 59.255 58.200 0.068 0.000 0.974 177 S CB -0.388 62.839 63.200 0.046 0.000 0.786 177 S HN 0.277 nan 8.310 nan 0.000 0.492 178 M N 0.738 120.358 119.600 0.032 0.000 2.394 178 M HA 0.185 4.667 4.480 0.004 0.000 0.264 178 M C 1.922 178.239 176.300 0.028 0.000 1.073 178 M CA 1.225 56.537 55.300 0.019 0.000 1.111 178 M CB -0.074 32.527 32.600 0.001 0.000 1.401 178 M HN 0.709 nan 8.290 nan 0.000 0.448 179 G N -0.773 108.051 108.800 0.041 0.000 4.460 179 G HA2 -0.020 3.943 3.960 0.004 0.000 0.182 179 G HA3 -0.020 3.943 3.960 0.004 0.000 0.182 179 G C -2.482 172.456 174.900 0.063 0.000 1.512 179 G CA -0.663 44.465 45.100 0.047 0.000 0.856 179 G HN 0.207 nan 8.290 nan 0.000 0.289 180 P HA 0.290 nan 4.420 nan 0.000 0.268 180 P C -0.549 176.861 177.300 0.183 0.000 1.204 180 P CA 0.291 63.430 63.100 0.064 0.000 0.768 180 P CB 1.272 32.969 31.700 -0.006 0.000 0.842 181 D N 0.729 121.231 120.400 0.170 0.000 2.323 181 D HA -0.002 4.640 4.640 0.004 0.000 0.209 181 D C 0.198 176.668 176.300 0.285 0.000 0.973 181 D CA 1.312 55.435 54.000 0.205 0.000 0.874 181 D CB 0.154 41.008 40.800 0.091 0.000 0.930 181 D HN 0.336 nan 8.370 nan 0.000 0.521 182 T N 0.721 115.398 114.554 0.204 0.000 2.847 182 T HA 0.459 4.812 4.350 0.004 0.000 0.291 182 T C -0.355 174.382 174.700 0.061 0.000 0.998 182 T CA -0.527 61.677 62.100 0.174 0.000 0.967 182 T CB 2.471 71.415 68.868 0.126 0.000 0.954 182 T HN -0.337 nan 8.240 nan 0.000 0.441 183 V N 3.944 123.858 119.914 -0.001 0.000 2.487 183 V HA 0.618 4.740 4.120 0.004 0.000 0.298 183 V C -0.509 175.571 176.094 -0.024 0.000 1.028 183 V CA -0.761 61.471 62.300 -0.113 0.000 0.860 183 V CB 2.030 33.640 31.823 -0.355 0.000 0.991 183 V HN 0.680 nan 8.190 nan 0.000 0.427 184 V N 6.072 125.987 119.914 0.002 0.000 2.447 184 V HA 0.439 4.561 4.120 0.004 0.000 0.292 184 V C -0.151 175.932 176.094 -0.019 0.000 1.021 184 V CA -0.321 62.005 62.300 0.044 0.000 0.850 184 V CB 1.833 33.760 31.823 0.174 0.000 1.005 184 V HN 0.728 nan 8.190 nan 0.000 0.426 185 I N 4.889 125.429 120.570 -0.049 0.000 2.278 185 I HA 0.074 4.247 4.170 0.004 0.000 0.296 185 I C 1.939 177.983 176.117 -0.123 0.000 1.121 185 I CA 0.086 61.332 61.300 -0.090 0.000 1.267 185 I CB 1.194 39.145 38.000 -0.083 0.000 1.447 185 I HN 0.830 nan 8.210 nan 0.000 0.509 186 T N 1.303 115.733 114.554 -0.206 0.000 2.946 186 T HA -0.099 4.253 4.350 0.004 0.000 0.271 186 T C 0.657 175.180 174.700 -0.295 0.000 1.104 186 T CA 0.996 62.862 62.100 -0.391 0.000 1.114 186 T CB -0.143 68.365 68.868 -0.599 0.000 0.867 186 T HN 0.662 nan 8.240 nan 0.000 0.513 187 S N -0.687 114.899 115.700 -0.191 0.000 2.586 187 S HA 0.587 5.059 4.470 0.004 0.000 0.277 187 S C -1.000 173.532 174.600 -0.113 0.000 1.131 187 S CA -0.359 57.755 58.200 -0.143 0.000 0.848 187 S CB 1.568 64.676 63.200 -0.154 0.000 1.091 187 S HN 1.156 nan 8.310 nan 0.000 0.453 188 S N 0.122 115.770 115.700 -0.086 0.000 2.611 188 S HA 0.563 5.035 4.470 0.004 0.000 0.268 188 S C -1.693 172.873 174.600 -0.056 0.000 1.156 188 S CA -0.854 57.300 58.200 -0.075 0.000 0.817 188 S CB 1.370 64.531 63.200 -0.065 0.000 1.122 188 S HN 0.622 nan 8.310 nan 0.000 0.466 189 D N 1.145 121.513 120.400 -0.053 0.000 3.060 189 D HA 0.341 4.983 4.640 0.004 0.000 0.245 189 D C -0.488 175.804 176.300 -0.015 0.000 1.274 189 D CA 0.133 54.114 54.000 -0.033 0.000 0.864 189 D CB -0.178 40.600 40.800 -0.036 0.000 1.073 189 D HN 0.374 nan 8.370 nan 0.000 0.473 190 L N 0.963 122.180 121.223 -0.011 0.000 2.343 190 L HA 0.357 4.699 4.340 0.004 0.000 0.275 190 L C -1.953 174.923 176.870 0.010 0.000 1.056 190 L CA -1.832 53.008 54.840 -0.001 0.000 0.804 190 L CB 0.994 43.049 42.059 -0.007 0.000 1.203 190 L HN -0.192 nan 8.230 nan 0.000 0.440 191 P HA -0.001 nan 4.420 nan 0.000 0.266 191 P C -0.934 176.370 177.300 0.007 0.000 1.195 191 P CA 0.100 63.207 63.100 0.012 0.000 0.768 191 P CB 0.723 32.428 31.700 0.008 0.000 0.838 192 S N 2.926 118.629 115.700 0.006 0.000 2.561 192 S HA 0.467 4.939 4.470 0.004 0.000 0.303 192 S C -1.937 172.630 174.600 -0.054 0.000 1.110 192 S CA -1.776 56.414 58.200 -0.016 0.000 1.034 192 S CB 0.947 64.156 63.200 0.016 0.000 1.010 192 S HN 0.137 nan 8.310 nan 0.000 0.482 193 P HA -0.106 nan 4.420 nan 0.000 0.219 193 P C 0.634 177.855 177.300 -0.132 0.000 1.144 193 P CA 1.216 64.264 63.100 -0.087 0.000 0.806 193 P CB 0.131 31.779 31.700 -0.086 0.000 0.771 194 Q N -1.572 118.092 119.800 -0.227 0.000 2.319 194 Q HA 0.330 4.673 4.340 0.004 0.000 0.202 194 Q C 0.792 176.670 176.000 -0.202 0.000 0.896 194 Q CA 0.195 55.776 55.803 -0.368 0.000 0.942 194 Q CB 0.395 28.582 28.738 -0.918 0.000 1.083 194 Q HN 0.186 nan 8.270 nan 0.000 0.510 195 G N -0.244 108.525 108.800 -0.053 0.000 2.434 195 G HA2 -0.192 3.770 3.960 0.004 0.000 0.671 195 G HA3 -0.192 3.770 3.960 0.004 0.000 0.671 195 G C 0.039 175.016 174.900 0.128 0.000 1.280 195 G CA -0.340 44.796 45.100 0.060 0.000 0.975 195 G HN 0.038 nan 8.290 nan 0.000 0.510 196 S N -0.205 115.561 115.700 0.111 0.000 2.522 196 S HA -0.005 4.467 4.470 0.004 0.000 0.227 196 S C 1.679 176.342 174.600 0.104 0.000 0.986 196 S CA 1.163 59.418 58.200 0.091 0.000 0.929 196 S CB -0.108 63.126 63.200 0.056 0.000 0.769 196 S HN 0.555 nan 8.310 nan 0.000 0.529 197 N N 0.449 119.246 118.700 0.161 0.000 2.449 197 N HA 0.137 4.879 4.740 0.004 0.000 0.191 197 N C -0.853 174.598 175.510 -0.098 0.000 1.161 197 N CA 0.396 53.477 53.050 0.050 0.000 0.863 197 N CB 0.114 38.626 38.487 0.041 0.000 0.980 197 N HN 0.355 nan 8.380 nan 0.000 0.458 198 Y N -0.074 120.228 120.300 0.003 0.000 2.485 198 Y HA 0.482 5.033 4.550 0.003 0.000 0.345 198 Y C -0.144 175.750 175.900 -0.009 0.000 0.998 198 Y CA -1.687 56.412 58.100 -0.002 0.000 1.059 198 Y CB 1.182 39.639 38.460 -0.005 0.000 1.234 198 Y HN -0.193 nan 8.280 nan 0.000 0.461 199 L N 1.294 122.579 121.223 0.103 0.000 2.322 199 L HA 0.795 5.137 4.340 0.004 0.000 0.269 199 L C -1.207 175.693 176.870 0.050 0.000 1.012 199 L CA -0.894 53.972 54.840 0.043 0.000 0.815 199 L CB 1.144 43.197 42.059 -0.010 0.000 1.295 199 L HN 0.288 nan 8.230 nan 0.000 0.438 200 I N 2.235 122.813 120.570 0.014 0.000 2.412 200 I HA 0.512 4.685 4.170 0.004 0.000 0.296 200 I C -0.369 175.737 176.117 -0.018 0.000 0.987 200 I CA -0.623 60.682 61.300 0.008 0.000 1.180 200 I CB 1.714 39.715 38.000 0.002 0.000 1.340 200 I HN 0.418 nan 8.210 nan 0.000 0.455 201 V N 7.269 127.179 119.914 -0.006 0.000 2.495 201 V HA 0.520 4.642 4.120 0.004 0.000 0.298 201 V C -0.063 176.035 176.094 0.007 0.000 1.031 201 V CA -0.559 61.733 62.300 -0.014 0.000 0.871 201 V CB 2.338 34.170 31.823 0.014 0.000 0.988 201 V HN 0.453 nan 8.190 nan 0.000 0.432 202 L N 4.027 125.250 121.223 0.000 0.000 2.365 202 L HA 0.916 5.258 4.340 0.004 0.000 0.273 202 L C 0.317 177.204 176.870 0.029 0.000 1.000 202 L CA -0.384 54.462 54.840 0.012 0.000 0.819 202 L CB 2.279 44.335 42.059 -0.004 0.000 1.284 202 L HN 0.759 nan 8.230 nan 0.000 0.418 203 G N 0.315 109.143 108.800 0.046 0.000 2.571 203 G HA2 0.590 4.552 3.960 0.004 0.000 0.304 203 G HA3 0.590 4.552 3.960 0.004 0.000 0.304 203 G C -1.678 173.268 174.900 0.077 0.000 1.314 203 G CA -0.389 44.751 45.100 0.066 0.000 0.975 203 G HN 0.397 nan 8.290 nan 0.000 0.485 204 S N 0.177 115.943 115.700 0.109 0.000 2.575 204 S HA 0.635 5.107 4.470 0.004 0.000 0.278 204 S C -1.074 173.678 174.600 0.252 0.000 1.139 204 S CA -0.619 57.694 58.200 0.187 0.000 0.954 204 S CB 1.829 65.209 63.200 0.299 0.000 1.054 204 S HN 0.756 nan 8.310 nan 0.000 0.483 205 Q N 3.527 123.420 119.800 0.156 0.000 2.304 205 Q HA 0.506 4.848 4.340 0.004 0.000 0.270 205 Q C -1.301 174.693 176.000 -0.010 0.000 1.035 205 Q CA -0.687 55.188 55.803 0.119 0.000 0.781 205 Q CB 1.259 30.054 28.738 0.095 0.000 1.261 205 Q HN 0.708 nan 8.270 nan 0.000 0.444 206 R N 3.152 123.600 120.500 -0.086 0.000 2.460 206 R HA 0.632 4.974 4.340 0.004 0.000 0.303 206 R C -0.603 175.670 176.300 -0.047 0.000 0.968 206 R CA -0.646 55.369 56.100 -0.141 0.000 0.889 206 R CB 1.671 31.799 30.300 -0.286 0.000 1.123 206 R HN 0.682 nan 8.270 nan 0.000 0.455 207 R N 1.145 121.625 120.500 -0.033 0.000 2.663 207 R HA 0.365 4.707 4.340 0.004 0.000 0.267 207 R C -1.315 174.979 176.300 -0.010 0.000 1.038 207 R CA -1.078 55.017 56.100 -0.007 0.000 0.886 207 R CB 1.623 31.930 30.300 0.012 0.000 1.249 207 R HN 0.505 nan 8.270 nan 0.000 0.463 208 R N 2.297 122.795 120.500 -0.003 0.000 2.202 208 R HA 0.127 4.469 4.340 0.004 0.000 0.334 208 R C -0.463 175.838 176.300 0.001 0.000 1.036 208 R CA -0.489 55.609 56.100 -0.003 0.000 0.878 208 R CB 0.570 30.869 30.300 -0.002 0.000 1.067 208 R HN 0.793 nan 8.270 nan 0.000 0.457 209 N N 4.813 123.513 118.700 -0.000 0.000 2.347 209 N HA 0.168 4.910 4.740 0.004 0.000 0.253 209 N C -2.040 173.472 175.510 0.002 0.000 1.274 209 N CA -1.629 51.423 53.050 0.003 0.000 0.941 209 N CB 0.043 38.531 38.487 0.002 0.000 1.200 209 N HN 0.223 nan 8.380 nan 0.000 0.514 210 P HA -0.197 nan 4.420 nan 0.000 0.217 210 P C 0.953 178.254 177.300 0.001 0.000 1.158 210 P CA 2.836 65.938 63.100 0.003 0.000 0.887 210 P CB -0.236 31.466 31.700 0.003 0.000 0.792 211 A N -1.493 121.328 122.820 0.001 0.000 2.178 211 A HA 0.185 4.507 4.320 0.004 0.000 0.218 211 A C 1.783 179.367 177.584 -0.001 0.000 1.157 211 A CA 1.503 53.540 52.037 -0.000 0.000 0.689 211 A CB -1.428 17.572 19.000 -0.001 0.000 0.787 211 A HN 0.322 nan 8.150 nan 0.000 0.465 212 G N -1.820 106.980 108.800 -0.001 0.000 2.157 212 G HA2 -0.189 3.773 3.960 0.004 0.000 0.239 212 G HA3 -0.189 3.773 3.960 0.004 0.000 0.239 212 G C 0.255 175.153 174.900 -0.003 0.000 0.982 212 G CA 0.275 45.374 45.100 -0.001 0.000 0.650 212 G HN 0.658 nan 8.290 nan 0.000 0.527 213 S N -0.254 115.444 115.700 -0.004 0.000 2.537 213 S HA 0.531 5.003 4.470 0.004 0.000 0.275 213 S C 0.569 175.163 174.600 -0.009 0.000 1.272 213 S CA -0.389 57.807 58.200 -0.006 0.000 1.050 213 S CB 2.047 65.244 63.200 -0.006 0.000 0.961 213 S HN 0.588 nan 8.310 nan 0.000 0.496 214 V N 5.291 125.197 119.914 -0.013 0.000 2.389 214 V HA 0.304 4.426 4.120 0.004 0.000 0.264 214 V C 0.358 176.435 176.094 -0.027 0.000 1.049 214 V CA -0.295 61.992 62.300 -0.021 0.000 0.932 214 V CB 0.239 32.047 31.823 -0.024 0.000 1.011 214 V HN 0.706 nan 8.190 nan 0.000 0.475 215 V N 3.143 123.040 119.914 -0.028 0.000 3.166 215 V HA 0.774 4.896 4.120 0.004 0.000 0.317 215 V C -0.473 175.594 176.094 -0.045 0.000 1.136 215 V CA -1.014 61.268 62.300 -0.030 0.000 1.035 215 V CB 2.255 34.068 31.823 -0.016 0.000 1.110 215 V HN 0.777 nan 8.190 nan 0.000 0.450 216 M N 1.758 121.332 119.600 -0.042 0.000 2.326 216 M HA 0.574 5.056 4.480 0.004 0.000 0.292 216 M C -1.205 175.084 176.300 -0.018 0.000 1.081 216 M CA -0.309 54.959 55.300 -0.053 0.000 0.919 216 M CB 2.026 34.575 32.600 -0.085 0.000 1.634 216 M HN 1.071 nan 8.290 nan 0.000 0.451 217 E N 4.396 124.596 120.200 -0.000 0.000 2.171 217 E HA 0.534 4.886 4.350 0.004 0.000 0.271 217 E C -1.442 175.178 176.600 0.033 0.000 0.916 217 E CA -0.567 55.842 56.400 0.016 0.000 0.774 217 E CB 1.616 31.329 29.700 0.021 0.000 1.128 217 E HN 0.731 nan 8.360 nan 0.000 0.403 218 R N 3.511 124.028 120.500 0.029 0.000 2.621 218 R HA 0.487 4.829 4.340 0.004 0.000 0.292 218 R C -0.693 175.623 176.300 0.028 0.000 0.969 218 R CA -0.693 55.430 56.100 0.039 0.000 0.887 218 R CB 1.247 31.568 30.300 0.035 0.000 1.180 218 R HN 0.529 nan 8.270 nan 0.000 0.450 219 I N -1.946 118.644 120.570 0.032 0.000 3.174 219 I HA 0.681 4.853 4.170 0.004 0.000 0.313 219 I C -0.884 175.246 176.117 0.022 0.000 1.155 219 I CA -1.055 60.259 61.300 0.022 0.000 0.977 219 I CB 2.143 40.156 38.000 0.022 0.000 1.248 219 I HN 0.544 nan 8.210 nan 0.000 0.453 220 R N 2.841 123.350 120.500 0.015 0.000 2.668 220 R HA 0.832 5.174 4.340 0.004 0.000 0.272 220 R C -2.059 174.248 176.300 0.012 0.000 1.019 220 R CA -0.733 55.375 56.100 0.013 0.000 0.894 220 R CB 1.921 32.224 30.300 0.005 0.000 1.228 220 R HN 0.899 nan 8.270 nan 0.000 0.460 221 M N 2.346 121.958 119.600 0.019 0.000 2.446 221 M HA 0.326 4.808 4.480 0.004 0.000 0.294 221 M C -1.673 174.648 176.300 0.035 0.000 1.158 221 M CA -0.815 54.499 55.300 0.024 0.000 0.899 221 M CB 2.707 35.328 32.600 0.036 0.000 1.687 221 M HN 0.503 nan 8.290 nan 0.000 0.455 222 D N 2.702 123.131 120.400 0.048 0.000 2.441 222 D HA 0.540 5.182 4.640 0.004 0.000 0.231 222 D C -1.152 175.276 176.300 0.213 0.000 1.073 222 D CA -0.141 53.919 54.000 0.100 0.000 0.850 222 D CB 1.054 41.867 40.800 0.021 0.000 1.062 222 D HN 0.230 nan 8.370 nan 0.000 0.524 223 I N 1.792 122.474 120.570 0.187 0.000 2.392 223 I HA 0.308 4.480 4.170 0.004 0.000 0.295 223 I C 0.478 176.589 176.117 -0.011 0.000 0.985 223 I CA -0.916 60.457 61.300 0.121 0.000 1.221 223 I CB 1.292 39.316 38.000 0.040 0.000 1.366 223 I HN 0.118 nan 8.210 nan 0.000 0.467 224 R N 5.336 125.693 120.500 -0.238 0.000 2.484 224 R HA 0.130 4.472 4.340 0.004 0.000 0.293 224 R C -0.211 175.904 176.300 -0.307 0.000 1.023 224 R CA 0.279 55.974 56.100 -0.674 0.000 1.037 224 R CB 0.176 30.184 30.300 -0.487 0.000 0.951 224 R HN 0.477 nan 8.270 nan 0.000 0.418 225 K N 1.848 122.074 120.400 -0.289 0.000 2.132 225 K HA 0.271 4.593 4.320 0.004 0.000 0.240 225 K C -0.621 175.938 176.600 -0.068 0.000 1.036 225 K CA -0.463 55.753 56.287 -0.117 0.000 0.888 225 K CB 0.821 33.274 32.500 -0.078 0.000 1.071 225 K HN 0.251 nan 8.250 nan 0.000 0.502 226 V N 0.850 120.769 119.914 0.009 0.000 2.789 226 V HA 0.034 4.156 4.120 0.004 0.000 0.311 226 V C -0.653 175.474 176.094 0.055 0.000 1.073 226 V CA -0.694 61.644 62.300 0.064 0.000 0.921 226 V CB 1.775 33.711 31.823 0.188 0.000 1.009 226 V HN 0.734 nan 8.190 nan 0.000 0.426 227 D N 2.949 123.368 120.400 0.031 0.000 3.085 227 D HA 0.553 5.195 4.640 0.004 0.000 0.243 227 D C -0.005 176.266 176.300 -0.048 0.000 1.232 227 D CA 0.530 54.528 54.000 -0.003 0.000 0.913 227 D CB -0.027 40.768 40.800 -0.008 0.000 1.108 227 D HN 0.874 nan 8.370 nan 0.000 0.468 228 A N -0.217 122.553 122.820 -0.082 0.000 2.608 228 A HA 0.527 4.849 4.320 0.004 0.000 0.292 228 A C -1.442 175.949 177.584 -0.321 0.000 1.066 228 A CA -0.734 51.141 52.037 -0.271 0.000 0.676 228 A CB 1.325 20.031 19.000 -0.489 0.000 1.277 228 A HN -0.006 nan 8.150 nan 0.000 0.413 229 V N 1.623 121.308 119.914 -0.381 0.000 2.333 229 V HA 0.508 4.630 4.120 0.004 0.000 0.274 229 V C -0.956 174.908 176.094 -0.383 0.000 1.028 229 V CA 0.019 62.169 62.300 -0.249 0.000 0.851 229 V CB 0.060 31.793 31.823 -0.151 0.000 1.000 229 V HN 0.605 nan 8.190 nan 0.000 0.456 230 F N 3.504 123.429 119.950 -0.042 0.000 2.470 230 F HA 0.704 5.234 4.527 0.004 0.000 0.329 230 F C 0.206 175.946 175.800 -0.101 0.000 1.072 230 F CA -0.725 57.244 58.000 -0.052 0.000 0.989 230 F CB 1.937 40.922 39.000 -0.024 0.000 1.193 230 F HN 0.161 nan 8.300 nan 0.000 0.481 231 V N 0.898 120.846 119.914 0.057 0.000 2.628 231 V HA 0.676 4.798 4.120 0.004 0.000 0.306 231 V C 0.460 176.548 176.094 -0.011 0.000 1.045 231 V CA -0.264 61.957 62.300 -0.132 0.000 0.905 231 V CB 1.134 32.614 31.823 -0.572 0.000 0.997 231 V HN 0.984 nan 8.190 nan 0.000 0.436 232 G N 3.003 111.789 108.800 -0.024 0.000 2.195 232 G HA2 -0.320 3.642 3.960 0.004 0.000 0.246 232 G HA3 -0.320 3.642 3.960 0.004 0.000 0.246 232 G C 0.990 175.929 174.900 0.064 0.000 0.984 232 G CA 1.162 46.285 45.100 0.038 0.000 0.633 232 G HN 1.097 nan 8.290 nan 0.000 0.525 233 T N -1.637 112.952 114.554 0.058 0.000 2.821 233 T HA 0.171 4.523 4.350 0.004 0.000 0.267 233 T C 2.451 177.212 174.700 0.102 0.000 1.046 233 T CA 1.851 63.986 62.100 0.060 0.000 1.139 233 T CB -0.552 68.333 68.868 0.028 0.000 0.871 233 T HN 1.220 nan 8.240 nan 0.000 0.454 234 G N 1.383 110.227 108.800 0.074 0.000 2.421 234 G HA2 -0.114 3.848 3.960 0.004 0.000 0.217 234 G HA3 -0.114 3.848 3.960 0.004 0.000 0.217 234 G C 1.355 176.341 174.900 0.142 0.000 1.143 234 G CA 0.763 45.917 45.100 0.090 0.000 0.784 234 G HN 0.481 nan 8.290 nan 0.000 0.541 235 D N 0.294 120.759 120.400 0.107 0.000 2.117 235 D HA -0.076 4.567 4.640 0.004 0.000 0.198 235 D C 2.382 178.743 176.300 0.102 0.000 0.982 235 D CA 0.526 54.588 54.000 0.104 0.000 0.828 235 D CB -0.152 40.701 40.800 0.088 0.000 0.967 235 D HN 0.266 nan 8.370 nan 0.000 0.464 236 L N 0.184 121.472 121.223 0.108 0.000 2.093 236 L HA -0.052 4.290 4.340 0.004 0.000 0.208 236 L C 2.079 179.002 176.870 0.088 0.000 1.085 236 L CA 1.197 56.087 54.840 0.083 0.000 0.755 236 L CB -0.737 41.369 42.059 0.079 0.000 0.904 236 L HN -0.106 nan 8.230 nan 0.000 0.435 237 F N 0.361 120.319 119.950 0.012 0.000 2.102 237 F HA -0.201 4.329 4.527 0.004 0.000 0.298 237 F C 2.319 178.127 175.800 0.013 0.000 1.105 237 F CA 1.827 59.838 58.000 0.019 0.000 1.239 237 F CB -0.499 38.508 39.000 0.012 0.000 0.991 237 F HN 0.150 nan 8.300 nan 0.000 0.474 238 A N 0.191 123.132 122.820 0.202 0.000 1.933 238 A HA -0.053 4.269 4.320 0.004 0.000 0.218 238 A C 2.362 179.911 177.584 -0.058 0.000 1.175 238 A CA 1.677 53.769 52.037 0.091 0.000 0.628 238 A CB -1.519 17.554 19.000 0.121 0.000 0.814 238 A HN 0.503 nan 8.150 nan 0.000 0.444 239 A N -0.848 121.928 122.820 -0.073 0.000 1.898 239 A HA -0.093 4.230 4.320 0.004 0.000 0.216 239 A C 2.156 179.572 177.584 -0.280 0.000 1.181 239 A CA 1.918 53.850 52.037 -0.175 0.000 0.620 239 A CB -0.443 18.479 19.000 -0.129 0.000 0.819 239 A HN 0.419 nan 8.150 nan 0.000 0.442 240 M N -1.097 118.372 119.600 -0.219 0.000 2.254 240 M HA -0.028 4.455 4.480 0.004 0.000 0.265 240 M C 2.115 178.300 176.300 -0.190 0.000 1.066 240 M CA 0.991 56.159 55.300 -0.221 0.000 1.123 240 M CB -1.319 31.248 32.600 -0.056 0.000 1.388 240 M HN 0.444 nan 8.290 nan 0.000 0.425 241 L N 0.718 121.793 121.223 -0.247 0.000 2.046 241 L HA -0.132 4.211 4.340 0.004 0.000 0.208 241 L C 2.259 179.071 176.870 -0.097 0.000 1.077 241 L CA 1.468 56.204 54.840 -0.174 0.000 0.747 241 L CB -0.911 41.012 42.059 -0.226 0.000 0.896 241 L HN 0.253 nan 8.230 nan 0.000 0.432 242 L N -0.827 120.280 121.223 -0.192 0.000 2.012 242 L HA -0.204 4.139 4.340 0.004 0.000 0.210 242 L C 2.474 179.116 176.870 -0.380 0.000 1.073 242 L CA 1.758 56.434 54.840 -0.275 0.000 0.748 242 L CB -0.499 41.307 42.059 -0.423 0.000 0.891 242 L HN 0.334 nan 8.230 nan 0.000 0.431 243 A N -0.609 121.873 122.820 -0.563 0.000 1.877 243 A HA -0.253 4.070 4.320 0.004 0.000 0.216 243 A C 1.861 179.265 177.584 -0.300 0.000 1.186 243 A CA 1.822 53.480 52.037 -0.633 0.000 0.620 243 A CB -1.241 17.203 19.000 -0.927 0.000 0.822 243 A HN 0.721 nan 8.150 nan 0.000 0.443 244 W N 0.307 121.626 121.300 0.031 0.000 2.518 244 W HA -0.044 4.616 4.660 -0.000 0.000 0.273 244 W C 2.636 179.253 176.519 0.164 0.000 1.247 244 W CA 1.133 58.553 57.345 0.124 0.000 1.288 244 W CB -0.169 29.342 29.460 0.084 0.000 1.107 244 W HN 0.487 nan 8.180 nan 0.000 0.586 245 T N -3.520 111.212 114.554 0.298 0.000 2.985 245 T HA -0.220 4.132 4.350 0.004 0.000 0.266 245 T C 1.420 176.270 174.700 0.251 0.000 1.076 245 T CA 1.519 63.772 62.100 0.255 0.000 1.135 245 T CB -0.625 68.360 68.868 0.195 0.000 0.890 245 T HN 0.232 nan 8.240 nan 0.000 0.480 246 H N 1.216 120.392 119.070 0.175 0.000 2.389 246 H HA 0.149 4.710 4.556 0.009 0.000 0.299 246 H C 2.063 177.468 175.328 0.128 0.000 1.081 246 H CA 1.412 57.591 56.048 0.218 0.000 1.345 246 H CB -0.035 29.883 29.762 0.260 0.000 1.393 246 H HN 0.181 nan 8.280 nan 0.000 0.520 247 K N -0.500 119.946 120.400 0.077 0.000 2.243 247 K HA 0.048 4.370 4.320 0.004 0.000 0.201 247 K C -0.081 176.296 176.600 -0.371 0.000 1.051 247 K CA 0.727 56.927 56.287 -0.146 0.000 0.970 247 K CB 0.432 32.916 32.500 -0.026 0.000 0.755 247 K HN 0.458 nan 8.250 nan 0.000 0.465 248 H N -0.374 118.792 119.070 0.159 0.000 2.379 248 H HA 0.177 4.733 4.556 -0.000 0.000 0.229 248 H C -2.091 173.290 175.328 0.088 0.000 1.423 248 H CA -1.697 54.416 56.048 0.107 0.000 1.375 248 H CB 0.999 30.830 29.762 0.116 0.000 1.592 248 H HN 0.054 nan 8.280 nan 0.000 0.507 249 P HA -0.112 nan 4.420 nan 0.000 0.220 249 P C 0.609 177.965 177.300 0.094 0.000 1.148 249 P CA 0.992 64.153 63.100 0.101 0.000 0.803 249 P CB 0.647 32.374 31.700 0.046 0.000 0.782 250 N N -0.649 118.105 118.700 0.090 0.000 2.234 250 N HA 0.048 4.790 4.740 0.004 0.000 0.227 250 N C -0.019 175.532 175.510 0.068 0.000 1.151 250 N CA 0.069 53.159 53.050 0.067 0.000 0.865 250 N CB 0.005 38.521 38.487 0.048 0.000 1.066 250 N HN 0.078 nan 8.380 nan 0.000 0.515 251 N N 1.478 120.233 118.700 0.092 0.000 2.727 251 N HA 0.104 4.846 4.740 0.004 0.000 0.252 251 N C 0.649 176.192 175.510 0.055 0.000 1.283 251 N CA -0.291 52.794 53.050 0.058 0.000 0.782 251 N CB 0.781 39.293 38.487 0.041 0.000 1.199 251 N HN -0.033 nan 8.380 nan 0.000 0.520 252 L N 3.255 124.509 121.223 0.053 0.000 2.042 252 L HA -0.051 4.292 4.340 0.004 0.000 0.210 252 L C 2.261 179.145 176.870 0.024 0.000 1.076 252 L CA 1.932 56.807 54.840 0.057 0.000 0.749 252 L CB -0.264 41.831 42.059 0.061 0.000 0.893 252 L HN 0.470 nan 8.230 nan 0.000 0.432 253 K N -1.028 119.372 120.400 -0.000 0.000 2.020 253 K HA -0.201 4.121 4.320 0.004 0.000 0.212 253 K C 1.866 178.421 176.600 -0.075 0.000 1.050 253 K CA 2.410 58.680 56.287 -0.028 0.000 0.929 253 K CB -0.267 32.212 32.500 -0.034 0.000 0.714 253 K HN 0.293 nan 8.250 nan 0.000 0.443 254 V N 1.030 120.867 119.914 -0.128 0.000 2.427 254 V HA -0.216 3.906 4.120 0.004 0.000 0.248 254 V C 2.425 178.372 176.094 -0.245 0.000 1.051 254 V CA 1.873 64.017 62.300 -0.259 0.000 1.048 254 V CB -0.691 30.855 31.823 -0.461 0.000 0.666 254 V HN 0.521 nan 8.190 nan 0.000 0.456 255 A N -0.945 121.822 122.820 -0.088 0.000 1.902 255 A HA -0.256 4.066 4.320 0.004 0.000 0.217 255 A C 2.322 179.910 177.584 0.006 0.000 1.181 255 A CA 2.277 54.356 52.037 0.070 0.000 0.623 255 A CB -1.084 18.020 19.000 0.174 0.000 0.818 255 A HN 0.588 nan 8.150 nan 0.000 0.443 256 C N -0.652 118.642 119.300 -0.010 0.000 2.450 256 C HA -0.005 4.457 4.460 0.004 0.000 0.279 256 C C 2.571 177.535 174.990 -0.044 0.000 1.335 256 C CA 0.919 59.935 59.018 -0.004 0.000 1.749 256 C CB -1.199 26.571 27.740 0.050 0.000 1.963 256 C HN 0.671 nan 8.230 nan 0.000 0.501 257 E N 0.793 120.937 120.200 -0.094 0.000 2.152 257 E HA -0.156 4.196 4.350 0.004 0.000 0.192 257 E C 2.101 178.590 176.600 -0.184 0.000 0.983 257 E CA 0.901 57.230 56.400 -0.120 0.000 0.818 257 E CB -0.061 29.559 29.700 -0.135 0.000 0.758 257 E HN 0.616 nan 8.360 nan 0.000 0.467 258 K N 0.153 120.369 120.400 -0.307 0.000 2.116 258 K HA -0.025 4.297 4.320 0.004 0.000 0.203 258 K C 2.255 178.672 176.600 -0.306 0.000 1.052 258 K CA 1.232 57.214 56.287 -0.509 0.000 0.952 258 K CB 0.010 31.805 32.500 -1.174 0.000 0.729 258 K HN 0.002 nan 8.250 nan 0.000 0.446 259 T N 1.171 115.635 114.554 -0.150 0.000 2.674 259 T HA -0.125 4.227 4.350 0.004 0.000 0.265 259 T C 2.010 176.682 174.700 -0.047 0.000 1.039 259 T CA 1.326 63.400 62.100 -0.045 0.000 1.150 259 T CB -0.211 68.489 68.868 -0.280 0.000 0.864 259 T HN -0.069 nan 8.240 nan 0.000 0.427 260 V N 1.359 121.267 119.914 -0.010 0.000 2.343 260 V HA -0.160 3.962 4.120 0.004 0.000 0.247 260 V C 2.723 178.820 176.094 0.005 0.000 1.051 260 V CA 1.772 64.118 62.300 0.078 0.000 1.036 260 V CB -0.745 31.134 31.823 0.093 0.000 0.654 260 V HN 0.429 nan 8.190 nan 0.000 0.451 261 S N -0.438 115.221 115.700 -0.068 0.000 2.382 261 S HA -0.197 4.275 4.470 0.004 0.000 0.228 261 S C 2.091 176.615 174.600 -0.126 0.000 1.027 261 S CA 1.900 60.008 58.200 -0.152 0.000 0.991 261 S CB -0.374 62.751 63.200 -0.124 0.000 0.823 261 S HN 0.694 nan 8.310 nan 0.000 0.469 262 T N 3.055 117.632 114.554 0.037 0.000 2.684 262 T HA -0.019 4.333 4.350 0.004 0.000 0.267 262 T C 1.745 176.494 174.700 0.082 0.000 1.036 262 T CA 0.838 63.030 62.100 0.152 0.000 1.148 262 T CB -0.356 68.630 68.868 0.196 0.000 0.863 262 T HN 0.148 nan 8.240 nan 0.000 0.436 263 L N 0.695 121.950 121.223 0.053 0.000 2.012 263 L HA -0.165 4.177 4.340 0.004 0.000 0.210 263 L C 2.427 179.274 176.870 -0.040 0.000 1.073 263 L CA 2.147 57.004 54.840 0.029 0.000 0.748 263 L CB -1.290 40.825 42.059 0.094 0.000 0.891 263 L HN 0.453 nan 8.230 nan 0.000 0.431 264 H N -0.643 118.333 119.070 -0.157 0.000 2.289 264 H HA -0.204 4.354 4.556 0.004 0.000 0.296 264 H C 2.348 177.564 175.328 -0.186 0.000 1.091 264 H CA 2.230 58.146 56.048 -0.220 0.000 1.274 264 H CB 0.034 29.600 29.762 -0.328 0.000 1.364 264 H HN 0.353 nan 8.280 nan 0.000 0.490 265 H N -0.786 118.249 119.070 -0.058 0.000 2.353 265 H HA -0.089 4.469 4.556 0.003 0.000 0.300 265 H C 2.677 177.928 175.328 -0.128 0.000 1.090 265 H CA 1.459 57.448 56.048 -0.098 0.000 1.327 265 H CB -0.560 29.214 29.762 0.020 0.000 1.383 265 H HN 0.293 nan 8.280 nan 0.000 0.508 266 V N 1.292 121.215 119.914 0.015 0.000 2.295 266 V HA -0.213 3.909 4.120 0.004 0.000 0.246 266 V C 2.851 178.855 176.094 -0.149 0.000 1.049 266 V CA 1.339 63.611 62.300 -0.047 0.000 1.024 266 V CB -0.641 31.157 31.823 -0.042 0.000 0.648 266 V HN 0.227 nan 8.190 nan 0.000 0.447 267 L N -0.437 120.636 121.223 -0.251 0.000 2.093 267 L HA -0.216 4.127 4.340 0.004 0.000 0.208 267 L C 2.640 179.344 176.870 -0.276 0.000 1.085 267 L CA 1.798 56.394 54.840 -0.407 0.000 0.755 267 L CB -0.535 41.230 42.059 -0.490 0.000 0.904 267 L HN 0.424 nan 8.230 nan 0.000 0.435 268 Q N 0.440 120.070 119.800 -0.284 0.000 2.079 268 Q HA -0.259 4.084 4.340 0.004 0.000 0.200 268 Q C 2.366 178.311 176.000 -0.091 0.000 0.974 268 Q CA 1.583 57.257 55.803 -0.215 0.000 0.840 268 Q CB 0.026 28.565 28.738 -0.332 0.000 0.898 268 Q HN 0.331 nan 8.270 nan 0.000 0.430 269 R N -0.566 119.890 120.500 -0.073 0.000 2.075 269 R HA -0.098 4.244 4.340 0.004 0.000 0.232 269 R C 2.001 178.300 176.300 -0.003 0.000 1.126 269 R CA 1.880 57.967 56.100 -0.023 0.000 0.963 269 R CB -0.206 30.086 30.300 -0.012 0.000 0.858 269 R HN 0.241 nan 8.270 nan 0.000 0.435 270 T N 1.101 115.647 114.554 -0.015 0.000 2.746 270 T HA -0.085 4.267 4.350 0.004 0.000 0.267 270 T C 1.802 176.578 174.700 0.125 0.000 1.039 270 T CA 1.421 63.553 62.100 0.053 0.000 1.142 270 T CB -0.096 68.793 68.868 0.036 0.000 0.866 270 T HN 0.195 nan 8.240 nan 0.000 0.444 271 I N 0.892 121.533 120.570 0.118 0.000 2.226 271 I HA -0.196 3.976 4.170 0.004 0.000 0.245 271 I C 2.875 179.040 176.117 0.079 0.000 1.100 271 I CA 1.070 62.462 61.300 0.152 0.000 1.374 271 I CB -0.290 37.788 38.000 0.130 0.000 1.057 271 I HN 0.212 nan 8.210 nan 0.000 0.413 272 Q N 0.164 119.992 119.800 0.046 0.000 1.967 272 Q HA -0.221 4.121 4.340 0.004 0.000 0.202 272 Q C 2.538 178.560 176.000 0.037 0.000 0.985 272 Q CA 1.984 57.807 55.803 0.033 0.000 0.839 272 Q CB -0.995 27.756 28.738 0.021 0.000 0.906 272 Q HN 0.545 nan 8.270 nan 0.000 0.423 273 C N 0.909 120.232 119.300 0.039 0.000 2.401 273 C HA -0.153 4.309 4.460 0.004 0.000 0.276 273 C C 2.909 177.926 174.990 0.046 0.000 1.233 273 C CA 0.714 59.757 59.018 0.040 0.000 1.753 273 C CB -1.398 26.368 27.740 0.043 0.000 2.029 273 C HN 0.619 nan 8.230 nan 0.000 0.478 274 A N 0.601 123.458 122.820 0.061 0.000 1.883 274 A HA -0.238 4.085 4.320 0.004 0.000 0.217 274 A C 2.187 179.789 177.584 0.031 0.000 1.186 274 A CA 1.927 53.996 52.037 0.054 0.000 0.624 274 A CB -0.503 18.540 19.000 0.072 0.000 0.822 274 A HN 0.702 nan 8.150 nan 0.000 0.444 275 K N -0.558 119.861 120.400 0.031 0.000 2.026 275 K HA -0.064 4.259 4.320 0.004 0.000 0.208 275 K C 2.363 178.973 176.600 0.017 0.000 1.048 275 K CA 1.104 57.403 56.287 0.019 0.000 0.929 275 K CB -0.370 32.142 32.500 0.020 0.000 0.713 275 K HN 0.440 nan 8.250 nan 0.000 0.439 276 A N 1.697 124.529 122.820 0.021 0.000 1.917 276 A HA -0.195 4.127 4.320 0.004 0.000 0.219 276 A C 1.246 178.841 177.584 0.017 0.000 1.182 276 A CA 1.214 53.261 52.037 0.018 0.000 0.633 276 A CB -0.395 18.618 19.000 0.020 0.000 0.819 276 A HN 0.354 nan 8.150 nan 0.000 0.448 285 S N -0.741 114.919 115.700 -0.068 0.000 2.652 285 S HA 0.448 4.920 4.470 0.004 0.000 0.270 285 S C -1.894 172.615 174.600 -0.151 0.000 1.243 285 S CA -0.807 57.335 58.200 -0.096 0.000 0.999 285 S CB 0.832 64.001 63.200 -0.052 0.000 0.973 285 S HN 0.169 nan 8.310 nan 0.000 0.544 286 P HA -0.165 nan 4.420 nan 0.000 0.216 286 P C 1.681 178.786 177.300 -0.324 0.000 1.150 286 P CA 1.236 64.088 63.100 -0.412 0.000 0.843 286 P CB -0.038 31.163 31.700 -0.833 0.000 0.787 287 M N -0.722 118.755 119.600 -0.205 0.000 2.117 287 M HA -0.264 4.219 4.480 0.004 0.000 0.262 287 M C 1.846 178.213 176.300 0.111 0.000 1.065 287 M CA 1.939 57.330 55.300 0.151 0.000 1.114 287 M CB -0.423 32.329 32.600 0.253 0.000 1.361 287 M HN -0.092 nan 8.290 nan 0.000 0.408 288 Q N 0.049 119.879 119.800 0.049 0.000 2.297 288 Q HA -0.014 4.328 4.340 0.004 0.000 0.204 288 Q C 1.533 177.578 176.000 0.075 0.000 0.962 288 Q CA 0.872 56.709 55.803 0.057 0.000 0.879 288 Q CB 0.007 28.761 28.738 0.027 0.000 0.947 288 Q HN 0.541 nan 8.270 nan 0.000 0.462 289 L N 0.909 122.161 121.223 0.048 0.000 2.627 289 L HA 0.073 4.415 4.340 0.004 0.000 0.232 289 L C 0.195 177.204 176.870 0.232 0.000 1.150 289 L CA -0.216 54.679 54.840 0.091 0.000 0.917 289 L CB 0.108 42.091 42.059 -0.127 0.000 1.104 289 L HN 0.081 nan 8.230 nan 0.000 0.445 290 E N 1.578 121.910 120.200 0.220 0.000 2.376 290 E HA 0.118 4.470 4.350 0.004 0.000 0.266 290 E C 0.003 176.765 176.600 0.271 0.000 1.009 290 E CA -0.067 56.510 56.400 0.295 0.000 0.902 290 E CB 1.117 31.006 29.700 0.314 0.000 0.972 290 E HN 0.222 nan 8.360 nan 0.000 0.439 291 L N 3.700 125.078 121.223 0.258 0.000 2.601 291 L HA -0.061 4.281 4.340 0.004 0.000 0.277 291 L C 1.247 178.094 176.870 -0.038 0.000 1.219 291 L CA 0.274 55.169 54.840 0.091 0.000 0.915 291 L CB 0.074 42.158 42.059 0.042 0.000 1.160 291 L HN 0.119 nan 8.230 nan 0.000 0.494 292 R N 3.687 124.156 120.500 -0.052 0.000 3.688 292 R HA 0.020 4.362 4.340 0.004 0.000 0.194 292 R C 0.708 176.905 176.300 -0.173 0.000 1.677 292 R CA -0.169 55.877 56.100 -0.090 0.000 1.351 292 R CB -0.049 30.235 30.300 -0.026 0.000 1.338 292 R HN 0.663 nan 8.270 nan 0.000 0.731 293 M N 1.505 120.859 119.600 -0.410 0.000 2.064 293 M HA -0.169 4.313 4.480 0.004 0.000 0.260 293 M C 2.035 178.239 176.300 -0.160 0.000 1.073 293 M CA 1.677 56.766 55.300 -0.352 0.000 1.124 293 M CB -0.338 31.820 32.600 -0.736 0.000 1.326 293 M HN 0.260 nan 8.290 nan 0.000 0.410 294 V N -1.141 118.548 119.914 -0.376 0.000 2.490 294 V HA -0.236 3.886 4.120 0.004 0.000 0.250 294 V C 1.681 177.760 176.094 -0.025 0.000 1.061 294 V CA 1.808 63.901 62.300 -0.345 0.000 1.064 294 V CB -1.359 30.211 31.823 -0.422 0.000 0.670 294 V HN 0.562 nan 8.190 nan 0.000 0.461 295 Q N 1.157 120.934 119.800 -0.038 0.000 2.436 295 Q HA 0.108 4.450 4.340 0.004 0.000 0.209 295 Q C 2.017 178.042 176.000 0.041 0.000 0.965 295 Q CA 1.270 57.078 55.803 0.009 0.000 0.910 295 Q CB -0.184 28.551 28.738 -0.006 0.000 0.980 295 Q HN 0.697 nan 8.270 nan 0.000 0.491 296 S N -0.093 115.646 115.700 0.065 0.000 2.582 296 S HA 0.100 4.572 4.470 0.004 0.000 0.234 296 S C 1.186 175.853 174.600 0.112 0.000 0.961 296 S CA -0.336 57.908 58.200 0.074 0.000 0.953 296 S CB 0.166 63.402 63.200 0.060 0.000 0.800 296 S HN 0.274 nan 8.310 nan 0.000 0.471 297 K N 2.118 122.621 120.400 0.171 0.000 2.034 297 K HA -0.200 4.123 4.320 0.004 0.000 0.214 297 K C 1.877 178.513 176.600 0.060 0.000 1.051 297 K CA 1.291 57.666 56.287 0.148 0.000 0.931 297 K CB -0.021 32.604 32.500 0.207 0.000 0.715 297 K HN 0.126 nan 8.250 nan 0.000 0.446 298 R N 1.032 121.562 120.500 0.051 0.000 2.081 298 R HA -0.106 4.236 4.340 0.004 0.000 0.235 298 R C 1.889 178.199 176.300 0.017 0.000 1.131 298 R CA 1.430 57.545 56.100 0.025 0.000 0.960 298 R CB -0.926 29.379 30.300 0.008 0.000 0.856 298 R HN 0.441 nan 8.270 nan 0.000 0.436 299 D N 0.522 120.926 120.400 0.006 0.000 2.178 299 D HA -0.072 4.571 4.640 0.004 0.000 0.202 299 D C 2.049 178.414 176.300 0.109 0.000 0.974 299 D CA 0.792 54.790 54.000 -0.003 0.000 0.841 299 D CB -0.090 40.701 40.800 -0.015 0.000 0.953 299 D HN 0.223 nan 8.370 nan 0.000 0.478 300 I N 1.149 121.783 120.570 0.107 0.000 2.252 300 I HA -0.208 3.964 4.170 0.004 0.000 0.245 300 I C 2.252 178.482 176.117 0.189 0.000 1.102 300 I CA 1.005 62.388 61.300 0.138 0.000 1.385 300 I CB -0.108 37.911 38.000 0.030 0.000 1.064 300 I HN -0.057 nan 8.210 nan 0.000 0.414 301 E N 0.003 120.272 120.200 0.116 0.000 2.051 301 E HA -0.211 4.141 4.350 0.004 0.000 0.192 301 E C 0.351 177.087 176.600 0.227 0.000 0.991 301 E CA 1.086 57.567 56.400 0.134 0.000 0.799 301 E CB 0.072 29.810 29.700 0.062 0.000 0.748 301 E HN 0.243 nan 8.360 nan 0.000 0.449 302 D N -0.060 120.434 120.400 0.157 0.000 2.472 302 D HA 0.120 4.762 4.640 0.004 0.000 0.248 302 D C -2.729 173.602 176.300 0.052 0.000 1.271 302 D CA -1.960 52.109 54.000 0.116 0.000 0.888 302 D CB 0.858 41.700 40.800 0.070 0.000 1.337 302 D HN -0.164 nan 8.370 nan 0.000 0.526 303 P HA 0.141 nan 4.420 nan 0.000 0.276 303 P C -0.101 177.233 177.300 0.058 0.000 1.235 303 P CA -0.273 62.877 63.100 0.084 0.000 0.772 303 P CB 1.044 32.832 31.700 0.147 0.000 0.871 304 E N 3.830 124.095 120.200 0.108 0.000 2.324 304 E HA 0.087 4.439 4.350 0.004 0.000 0.271 304 E C -0.022 176.682 176.600 0.172 0.000 1.028 304 E CA -0.598 55.866 56.400 0.107 0.000 0.890 304 E CB 0.387 30.131 29.700 0.073 0.000 1.004 304 E HN 0.296 nan 8.360 nan 0.000 0.431 305 I N 6.593 127.175 120.570 0.020 0.000 2.505 305 I HA -0.079 4.093 4.170 0.004 0.000 0.287 305 I C 1.162 177.252 176.117 -0.044 0.000 1.104 305 I CA 0.317 61.591 61.300 -0.043 0.000 1.387 305 I CB 0.366 38.315 38.000 -0.086 0.000 1.404 305 I HN 0.446 nan 8.210 nan 0.000 0.528 306 V N 5.054 124.904 119.914 -0.106 0.000 3.427 306 V HA 0.382 4.504 4.120 0.004 0.000 0.305 306 V C 0.216 176.202 176.094 -0.180 0.000 1.412 306 V CA -0.165 62.037 62.300 -0.163 0.000 1.086 306 V CB 0.587 32.211 31.823 -0.331 0.000 0.964 306 V HN 0.469 nan 8.190 nan 0.000 0.439 307 V N 0.380 120.211 119.914 -0.138 0.000 3.012 307 V HA 0.623 4.745 4.120 0.004 0.000 0.307 307 V C -1.641 174.408 176.094 -0.074 0.000 1.166 307 V CA -0.297 61.944 62.300 -0.099 0.000 0.974 307 V CB 2.412 34.178 31.823 -0.094 0.000 1.040 307 V HN 0.584 nan 8.190 nan 0.000 0.428 308 Q N 3.364 123.131 119.800 -0.054 0.000 2.340 308 Q HA 0.827 5.169 4.340 0.004 0.000 0.268 308 Q C -0.484 175.495 176.000 -0.035 0.000 1.031 308 Q CA -0.314 55.460 55.803 -0.050 0.000 0.804 308 Q CB 2.059 30.769 28.738 -0.047 0.000 1.286 308 Q HN 1.198 nan 8.270 nan 0.000 0.448 309 A N 2.077 124.877 122.820 -0.033 0.000 2.340 309 A HA 0.531 4.853 4.320 0.004 0.000 0.268 309 A C -0.117 177.455 177.584 -0.019 0.000 1.100 309 A CA -0.181 51.845 52.037 -0.019 0.000 0.803 309 A CB 0.454 19.446 19.000 -0.013 0.000 1.043 309 A HN 0.760 nan 8.150 nan 0.000 0.488 310 T N -0.381 114.164 114.554 -0.013 0.000 2.875 310 T HA 0.539 4.892 4.350 0.004 0.000 0.284 310 T C -0.129 174.565 174.700 -0.009 0.000 0.995 310 T CA -0.714 61.377 62.100 -0.015 0.000 1.060 310 T CB 1.047 69.905 68.868 -0.017 0.000 0.967 310 T HN 0.439 nan 8.240 nan 0.000 0.476 311 V N 3.975 123.883 119.914 -0.009 0.000 2.530 311 V HA 0.370 4.492 4.120 0.004 0.000 0.282 311 V C 0.319 176.412 176.094 -0.002 0.000 1.048 311 V CA -0.416 61.881 62.300 -0.005 0.000 0.997 311 V CB 0.418 32.237 31.823 -0.007 0.000 0.987 311 V HN 0.773 nan 8.190 nan 0.000 0.477 312 L N 0.000 121.225 121.223 0.003 0.000 2.949 312 L HA 0.000 4.342 4.340 0.004 0.000 0.249 312 L CA 0.000 54.843 54.840 0.004 0.000 0.813 312 L CB 0.000 42.064 42.059 0.009 0.000 0.961 312 L HN 0.000 nan 8.230 nan 0.000 0.502