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 3h1i_1_O DATA FIRST_RESID 18 DATA SEQUENCE CPGAEDLEIT KLPNGLIIAS LENFSPASRI GVFIKAGSRY ETTANLGTAH DATA SEQUENCE LLRLASPLTT KGASSFRITR GIEAVGGSLS VYSTREKMTY CVECLRDHVD DATA SEQUENCE TVMEYLLNVT TAPEFRPWEV TDLQPQLKVD KAVAFQSPQV GVLENLHAAA DATA SEQUENCE YKTALANPLY CPDYRIGKIT SEQLHHFVQN NFTSARMALV GIGVKHSDLK DATA SEQUENCE QVAEQFLNIR SGAGTSSAKA TYWGGEIREQ NGHSLVHAAV VTEGAAVGSA DATA SEQUENCE EANAFSVLQH VLGAGPLIKR GSSVTSKLYQ GVAKATTQPF DASAFNVNYS DATA SEQUENCE DSGLFGFYTI SQAAHAGEVI RAAMNQLKAA AQGGVTEEDV TKAKNQLKAT DATA SEQUENCE YLMSVETAQG LLNEIGSEAL LSGTHTAPSV VAQKIDSVTS ADVVNAAKKF DATA SEQUENCE VSGKKSMAAS GDLGSTPFLD EL 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 18 C HA 0.000 nan 4.460 nan 0.000 0.325 18 C C 0.000 174.845 174.990 -0.242 0.000 1.270 18 C CA 0.000 58.931 59.018 -0.145 0.000 1.963 18 C CB 0.000 27.669 27.740 -0.119 0.000 2.134 19 P HA 0.248 nan 4.420 nan 0.000 0.264 19 P C 0.403 177.386 177.300 -0.530 0.000 1.139 19 P CA 1.276 63.853 63.100 -0.872 0.000 0.754 19 P CB 0.176 31.053 31.700 -1.372 0.000 0.737 20 G N 0.195 108.746 108.800 -0.414 0.000 2.667 20 G HA2 0.667 4.628 3.960 0.000 0.000 0.209 20 G HA3 0.667 4.628 3.960 0.000 0.000 0.209 20 G C -0.902 174.016 174.900 0.029 0.000 1.963 20 G CA 0.289 45.312 45.100 -0.130 0.000 0.728 20 G HN 0.831 nan 8.290 nan 0.000 0.807 21 A N -0.747 122.134 122.820 0.101 0.000 2.515 21 A HA 0.766 5.086 4.320 0.000 0.000 0.298 21 A C -1.166 176.505 177.584 0.145 0.000 1.059 21 A CA -0.493 51.631 52.037 0.145 0.000 0.698 21 A CB 1.970 21.016 19.000 0.077 0.000 1.289 21 A HN 0.273 nan 8.150 nan 0.000 0.404 22 E N 0.471 120.744 120.200 0.120 0.000 2.316 22 E HA 0.372 4.722 4.350 0.000 0.000 0.258 22 E C -1.331 175.272 176.600 0.005 0.000 0.952 22 E CA -0.688 55.749 56.400 0.061 0.000 0.818 22 E CB 1.409 31.125 29.700 0.027 0.000 1.260 22 E HN 0.645 nan 8.360 nan 0.000 0.416 23 D N 1.616 122.005 120.400 -0.020 0.000 2.280 23 D HA 0.134 4.774 4.640 0.000 0.000 0.243 23 D C -0.170 176.066 176.300 -0.107 0.000 1.129 23 D CA -0.531 53.439 54.000 -0.049 0.000 0.848 23 D CB 1.145 41.920 40.800 -0.042 0.000 1.107 23 D HN 0.091 nan 8.370 nan 0.000 0.471 24 L N 3.907 125.045 121.223 -0.142 0.000 2.617 24 L HA 0.044 4.384 4.340 0.000 0.000 0.282 24 L C 0.318 177.038 176.870 -0.251 0.000 1.174 24 L CA 0.220 54.926 54.840 -0.224 0.000 1.016 24 L CB -0.539 41.308 42.059 -0.353 0.000 1.337 24 L HN 0.212 nan 8.230 nan 0.000 0.460 25 E N 4.802 124.804 120.200 -0.330 0.000 2.391 25 E HA 0.365 4.715 4.350 0.000 0.000 0.255 25 E C -0.268 176.004 176.600 -0.546 0.000 1.187 25 E CA -0.295 55.825 56.400 -0.468 0.000 0.941 25 E CB 1.553 30.843 29.700 -0.683 0.000 1.010 25 E HN 0.642 nan 8.360 nan 0.000 0.458 26 I N 1.399 121.742 120.570 -0.380 0.000 2.605 26 I HA 0.087 4.257 4.170 0.000 0.000 0.268 26 I C -0.798 175.335 176.117 0.027 0.000 1.265 26 I CA -0.070 61.154 61.300 -0.125 0.000 1.049 26 I CB 0.596 38.554 38.000 -0.069 0.000 1.329 26 I HN 0.462 nan 8.210 nan 0.000 0.494 27 T N 4.484 119.169 114.554 0.218 0.000 2.715 27 T HA 0.285 4.635 4.350 0.000 0.000 0.320 27 T C -0.277 174.474 174.700 0.085 0.000 1.046 27 T CA -0.439 61.755 62.100 0.157 0.000 0.983 27 T CB 0.713 69.698 68.868 0.195 0.000 1.183 27 T HN 0.549 nan 8.240 nan 0.000 0.522 28 K N 0.555 120.985 120.400 0.051 0.000 2.606 28 K HA 0.330 4.650 4.320 0.000 0.000 0.259 28 K C -1.293 175.318 176.600 0.019 0.000 1.001 28 K CA -0.426 55.879 56.287 0.030 0.000 0.881 28 K CB 0.837 33.352 32.500 0.025 0.000 1.288 28 K HN 0.452 nan 8.250 nan 0.000 0.452 29 L N 5.190 126.420 121.223 0.012 0.000 2.476 29 L HA 0.227 4.567 4.340 0.000 0.000 0.264 29 L C -0.951 175.923 176.870 0.008 0.000 1.224 29 L CA -1.413 53.430 54.840 0.006 0.000 0.821 29 L CB 0.542 42.602 42.059 0.002 0.000 1.101 29 L HN 0.645 nan 8.230 nan 0.000 0.488 30 P HA -0.158 nan 4.420 nan 0.000 0.222 30 P C 0.382 177.687 177.300 0.009 0.000 1.147 30 P CA 1.476 64.580 63.100 0.007 0.000 0.790 30 P CB -0.144 31.560 31.700 0.005 0.000 0.780 31 N N -1.647 117.058 118.700 0.009 0.000 2.336 31 N HA 0.154 4.894 4.740 0.000 0.000 0.189 31 N C 1.149 176.666 175.510 0.012 0.000 1.113 31 N CA 0.474 53.530 53.050 0.010 0.000 0.858 31 N CB 0.077 38.570 38.487 0.010 0.000 0.970 31 N HN 0.094 nan 8.380 nan 0.000 0.471 32 G N 0.547 109.354 108.800 0.012 0.000 2.184 32 G HA2 -0.211 3.749 3.960 0.000 0.000 0.206 32 G HA3 -0.211 3.749 3.960 0.000 0.000 0.206 32 G C -0.317 174.591 174.900 0.013 0.000 0.995 32 G CA -0.121 44.987 45.100 0.013 0.000 0.651 32 G HN 0.291 nan 8.290 nan 0.000 0.511 33 L N 1.792 123.022 121.223 0.011 0.000 2.349 33 L HA 0.766 5.106 4.340 0.000 0.000 0.275 33 L C 0.357 177.235 176.870 0.013 0.000 1.115 33 L CA -0.569 54.278 54.840 0.011 0.000 0.820 33 L CB 0.606 42.671 42.059 0.010 0.000 1.135 33 L HN 0.182 nan 8.230 nan 0.000 0.445 34 I N 5.593 126.173 120.570 0.016 0.000 2.562 34 I HA 0.432 4.602 4.170 0.000 0.000 0.301 34 I C -0.612 175.520 176.117 0.025 0.000 1.003 34 I CA -0.565 60.747 61.300 0.019 0.000 1.127 34 I CB 1.717 39.723 38.000 0.010 0.000 1.304 34 I HN 0.471 nan 8.210 nan 0.000 0.446 35 I N 4.529 125.128 120.570 0.048 0.000 2.497 35 I HA 0.449 4.619 4.170 0.000 0.000 0.284 35 I C -0.384 175.842 176.117 0.182 0.000 1.060 35 I CA -0.476 60.864 61.300 0.066 0.000 1.071 35 I CB 1.897 39.882 38.000 -0.025 0.000 1.216 35 I HN 0.579 nan 8.210 nan 0.000 0.442 36 A N 4.605 127.488 122.820 0.105 0.000 2.786 36 A HA 0.616 4.936 4.320 0.000 0.000 0.346 36 A C 0.109 177.733 177.584 0.067 0.000 1.265 36 A CA -0.437 51.637 52.037 0.062 0.000 0.858 36 A CB 0.440 19.411 19.000 -0.047 0.000 1.118 36 A HN 0.687 nan 8.150 nan 0.000 0.482 37 S N 1.686 117.504 115.700 0.196 0.000 2.617 37 S HA 0.782 5.252 4.470 0.000 0.000 0.283 37 S C -0.646 173.951 174.600 -0.004 0.000 1.189 37 S CA -0.509 57.780 58.200 0.149 0.000 1.036 37 S CB 1.425 64.815 63.200 0.315 0.000 1.014 37 S HN 1.626 nan 8.310 nan 0.000 0.522 38 L N 1.600 122.798 121.223 -0.041 0.000 2.661 38 L HA 0.608 4.948 4.340 0.000 0.000 0.263 38 L C -0.987 175.817 176.870 -0.109 0.000 0.956 38 L CA -0.373 54.411 54.840 -0.094 0.000 0.918 38 L CB 1.751 43.744 42.059 -0.110 0.000 1.280 38 L HN 0.877 nan 8.230 nan 0.000 0.416 39 E N 3.367 123.470 120.200 -0.161 0.000 2.290 39 E HA 0.353 4.703 4.350 0.000 0.000 0.277 39 E C 0.059 176.514 176.600 -0.243 0.000 1.035 39 E CA 0.359 56.580 56.400 -0.299 0.000 0.873 39 E CB 0.711 30.122 29.700 -0.480 0.000 1.029 39 E HN 0.658 nan 8.360 nan 0.000 0.419 40 N N 4.690 123.275 118.700 -0.192 0.000 2.240 40 N HA -0.005 4.735 4.740 0.000 0.000 0.240 40 N C -0.508 175.073 175.510 0.119 0.000 1.277 40 N CA -0.366 52.684 53.050 -0.001 0.000 0.873 40 N CB -0.533 37.959 38.487 0.009 0.000 1.222 40 N HN 0.525 nan 8.380 nan 0.000 0.507 41 F N 0.363 120.314 119.950 0.001 0.000 3.097 41 F HA -0.263 4.264 4.527 0.000 0.000 0.278 41 F C 0.724 176.526 175.800 0.003 0.000 0.917 41 F CA 0.645 58.646 58.000 0.001 0.000 0.962 41 F CB -2.111 36.889 39.000 -0.000 0.000 0.964 41 F HN 0.118 nan 8.300 nan 0.000 0.668 42 S N 0.935 116.695 115.700 0.100 0.000 2.610 42 S HA 0.351 4.821 4.470 0.000 0.000 0.273 42 S C -0.386 174.250 174.600 0.060 0.000 1.274 42 S CA -1.053 57.192 58.200 0.076 0.000 1.023 42 S CB 1.164 64.392 63.200 0.045 0.000 0.962 42 S HN 0.050 nan 8.310 nan 0.000 0.523 43 P HA 0.064 nan 4.420 nan 0.000 0.223 43 P C -0.161 177.161 177.300 0.036 0.000 1.151 43 P CA 0.519 63.645 63.100 0.045 0.000 0.787 43 P CB 0.002 31.727 31.700 0.042 0.000 0.788 44 A N 0.163 123.005 122.820 0.035 0.000 2.256 44 A HA 0.511 4.831 4.320 0.000 0.000 0.317 44 A C 0.384 177.986 177.584 0.030 0.000 1.318 44 A CA -0.309 51.749 52.037 0.036 0.000 0.894 44 A CB 0.431 19.453 19.000 0.037 0.000 1.165 44 A HN 0.008 nan 8.150 nan 0.000 0.525 45 S N 1.250 116.969 115.700 0.031 0.000 2.645 45 S HA 0.687 5.157 4.470 0.000 0.000 0.266 45 S C 0.353 174.979 174.600 0.043 0.000 1.258 45 S CA -0.577 57.638 58.200 0.026 0.000 0.990 45 S CB 0.819 64.034 63.200 0.024 0.000 0.967 45 S HN 0.719 nan 8.310 nan 0.000 0.556 46 R N 1.068 121.596 120.500 0.048 0.000 3.130 46 R HA 0.262 4.602 4.340 0.000 0.000 0.261 46 R C -1.805 174.545 176.300 0.082 0.000 1.683 46 R CA -0.273 55.866 56.100 0.064 0.000 1.095 46 R CB -0.109 30.226 30.300 0.059 0.000 1.421 46 R HN 0.464 nan 8.270 nan 0.000 0.454 47 I N 1.422 122.044 120.570 0.088 0.000 2.945 47 I HA 0.586 4.756 4.170 0.000 0.000 0.292 47 I C 0.929 177.121 176.117 0.125 0.000 1.093 47 I CA 0.066 61.429 61.300 0.106 0.000 1.336 47 I CB 1.618 39.674 38.000 0.093 0.000 1.435 47 I HN 0.641 nan 8.210 nan 0.000 0.593 48 G N 2.323 111.223 108.800 0.168 0.000 2.768 48 G HA2 0.527 4.487 3.960 0.000 0.000 0.297 48 G HA3 0.527 4.487 3.960 0.000 0.000 0.297 48 G C -1.964 173.054 174.900 0.196 0.000 1.430 48 G CA -0.451 44.724 45.100 0.125 0.000 1.030 48 G HN 0.322 nan 8.290 nan 0.000 0.553 49 V N 2.748 122.700 119.914 0.063 0.000 2.277 49 V HA 0.395 4.515 4.120 0.000 0.000 0.269 49 V C -0.664 175.448 176.094 0.029 0.000 1.036 49 V CA -0.623 61.739 62.300 0.102 0.000 0.821 49 V CB -0.016 31.819 31.823 0.020 0.000 1.052 49 V HN 0.505 nan 8.190 nan 0.000 0.462 50 F N 5.247 125.203 119.950 0.010 0.000 2.410 50 F HA 0.589 5.116 4.527 0.000 0.000 0.348 50 F C 0.374 176.130 175.800 -0.074 0.000 1.106 50 F CA -0.656 57.346 58.000 0.004 0.000 1.163 50 F CB 0.711 39.721 39.000 0.017 0.000 1.129 50 F HN 0.226 nan 8.300 nan 0.000 0.516 51 I N 2.522 123.100 120.570 0.014 0.000 2.689 51 I HA 0.272 4.442 4.170 0.000 0.000 0.299 51 I C 0.361 176.433 176.117 -0.076 0.000 1.059 51 I CA -0.976 60.228 61.300 -0.160 0.000 1.055 51 I CB 2.372 40.023 38.000 -0.580 0.000 1.243 51 I HN 0.483 nan 8.210 nan 0.000 0.425 52 K N 3.583 123.936 120.400 -0.077 0.000 2.836 52 K HA 0.289 4.609 4.320 0.000 0.000 0.236 52 K C 0.326 176.842 176.600 -0.141 0.000 1.015 52 K CA -0.131 56.149 56.287 -0.011 0.000 1.194 52 K CB 0.046 32.568 32.500 0.035 0.000 1.002 52 K HN 0.662 nan 8.250 nan 0.000 0.479 53 A N 0.240 122.965 122.820 -0.158 0.000 2.257 53 A HA 0.832 5.152 4.320 0.000 0.000 0.290 53 A C 0.558 178.186 177.584 0.073 0.000 1.201 53 A CA 0.138 52.061 52.037 -0.189 0.000 0.863 53 A CB 0.667 19.809 19.000 0.235 0.000 1.256 53 A HN 0.376 nan 8.150 nan 0.000 0.506 54 G N -2.313 106.671 108.800 0.307 0.000 2.343 54 G HA2 0.433 4.393 3.960 0.000 0.000 0.289 54 G HA3 0.433 4.393 3.960 0.000 0.000 0.289 54 G C 0.135 175.294 174.900 0.432 0.000 1.295 54 G CA 0.483 45.800 45.100 0.361 0.000 0.869 54 G HN 1.760 nan 8.290 nan 0.000 0.522 55 S N -1.126 114.712 115.700 0.231 0.000 2.660 55 S HA 0.139 4.609 4.470 0.000 0.000 0.227 55 S C 1.544 176.219 174.600 0.126 0.000 0.948 55 S CA 0.703 58.990 58.200 0.146 0.000 0.948 55 S CB -0.122 63.086 63.200 0.012 0.000 0.779 55 S HN 0.949 nan 8.310 nan 0.000 0.487 56 R N -0.776 119.832 120.500 0.181 0.000 2.279 56 R HA 0.235 4.575 4.340 0.000 0.000 0.195 56 R C 0.484 176.772 176.300 -0.020 0.000 0.905 56 R CA 0.022 56.110 56.100 -0.021 0.000 1.044 56 R CB -0.648 29.530 30.300 -0.204 0.000 1.056 56 R HN 0.428 nan 8.270 nan 0.000 0.535 57 Y N 2.163 122.547 120.300 0.141 0.000 2.477 57 Y HA 0.250 4.800 4.550 0.000 0.000 0.303 57 Y C -0.040 175.998 175.900 0.230 0.000 1.202 57 Y CA -0.218 57.973 58.100 0.152 0.000 1.282 57 Y CB -0.171 38.354 38.460 0.108 0.000 1.071 57 Y HN 0.102 nan 8.280 nan 0.000 0.510 58 E N 0.156 120.549 120.200 0.322 0.000 2.249 58 E HA 0.248 4.598 4.350 0.000 0.000 0.280 58 E C -0.154 176.530 176.600 0.139 0.000 1.016 58 E CA -0.222 56.320 56.400 0.236 0.000 0.830 58 E CB 1.013 30.800 29.700 0.146 0.000 1.081 58 E HN 0.075 nan 8.360 nan 0.000 0.395 59 T N 1.176 115.807 114.554 0.129 0.000 2.944 59 T HA 0.038 4.388 4.350 0.000 0.000 0.284 59 T C 1.219 175.967 174.700 0.080 0.000 1.010 59 T CA -0.605 61.549 62.100 0.090 0.000 1.025 59 T CB 1.471 70.391 68.868 0.086 0.000 1.079 59 T HN 0.434 nan 8.240 nan 0.000 0.516 60 T N 0.651 115.248 114.554 0.072 0.000 3.077 60 T HA -0.014 4.336 4.350 0.000 0.000 0.269 60 T C 1.724 176.487 174.700 0.105 0.000 1.146 60 T CA 1.142 63.294 62.100 0.087 0.000 1.091 60 T CB -0.510 68.402 68.868 0.073 0.000 0.892 60 T HN 0.621 nan 8.240 nan 0.000 0.533 61 A N 1.791 124.663 122.820 0.087 0.000 2.044 61 A HA 0.143 4.463 4.320 0.000 0.000 0.213 61 A C 1.604 179.237 177.584 0.082 0.000 1.169 61 A CA 0.773 52.862 52.037 0.087 0.000 0.724 61 A CB 0.011 19.055 19.000 0.073 0.000 0.840 61 A HN 0.638 nan 8.150 nan 0.000 0.463 62 N N 0.231 118.978 118.700 0.078 0.000 2.497 62 N HA 0.217 4.957 4.740 0.000 0.000 0.284 62 N C -0.375 175.143 175.510 0.013 0.000 1.459 62 N CA -0.309 52.776 53.050 0.057 0.000 0.899 62 N CB -0.549 38.003 38.487 0.107 0.000 1.316 62 N HN 0.293 nan 8.380 nan 0.000 0.500 63 L N 0.064 121.285 121.223 -0.003 0.000 2.477 63 L HA 0.064 4.404 4.340 0.000 0.000 0.289 63 L C 1.915 178.724 176.870 -0.101 0.000 1.279 63 L CA 1.281 56.096 54.840 -0.041 0.000 0.825 63 L CB -0.042 41.979 42.059 -0.064 0.000 1.085 63 L HN 0.446 nan 8.230 nan 0.000 0.548 64 G N -0.400 108.349 108.800 -0.085 0.000 2.418 64 G HA2 -0.458 3.502 3.960 0.000 0.000 0.259 64 G HA3 -0.458 3.502 3.960 0.000 0.000 0.259 64 G C 1.182 176.000 174.900 -0.137 0.000 0.989 64 G CA 1.353 46.405 45.100 -0.079 0.000 0.646 64 G HN 0.774 nan 8.290 nan 0.000 0.570 65 T N 0.323 114.756 114.554 -0.202 0.000 2.848 65 T HA 0.035 4.385 4.350 0.000 0.000 0.269 65 T C 2.610 177.039 174.700 -0.451 0.000 1.081 65 T CA 2.582 64.502 62.100 -0.299 0.000 1.125 65 T CB -0.472 68.231 68.868 -0.275 0.000 0.848 65 T HN 1.279 nan 8.240 nan 0.000 0.503 66 A N 0.549 123.086 122.820 -0.472 0.000 1.828 66 A HA -0.108 4.212 4.320 0.000 0.000 0.215 66 A C 1.978 179.480 177.584 -0.137 0.000 1.203 66 A CA 2.219 53.990 52.037 -0.445 0.000 0.614 66 A CB -1.608 17.270 19.000 -0.204 0.000 0.844 66 A HN 0.829 nan 8.150 nan 0.000 0.445 67 H N -1.036 117.944 119.070 -0.150 0.000 2.278 67 H HA -0.270 4.286 4.556 0.000 0.000 0.287 67 H C 2.023 177.282 175.328 -0.115 0.000 1.107 67 H CA 1.939 57.944 56.048 -0.071 0.000 1.192 67 H CB -0.175 29.575 29.762 -0.020 0.000 1.346 67 H HN 0.346 nan 8.280 nan 0.000 0.478 68 L N 0.637 121.789 121.223 -0.118 0.000 1.970 68 L HA -0.177 4.163 4.340 0.000 0.000 0.212 68 L C 2.564 179.307 176.870 -0.212 0.000 1.071 68 L CA 1.835 56.531 54.840 -0.241 0.000 0.751 68 L CB -1.109 40.774 42.059 -0.294 0.000 0.889 68 L HN 0.480 nan 8.230 nan 0.000 0.432 69 L N -0.005 121.077 121.223 -0.236 0.000 2.103 69 L HA -0.285 4.055 4.340 0.000 0.000 0.215 69 L C 2.701 179.538 176.870 -0.055 0.000 1.080 69 L CA 2.320 57.036 54.840 -0.206 0.000 0.764 69 L CB -0.788 41.189 42.059 -0.138 0.000 0.890 69 L HN 0.441 nan 8.230 nan 0.000 0.435 70 R N -0.821 119.662 120.500 -0.028 0.000 2.096 70 R HA -0.121 4.219 4.340 0.000 0.000 0.235 70 R C 2.160 178.406 176.300 -0.090 0.000 1.127 70 R CA 1.816 57.885 56.100 -0.052 0.000 0.968 70 R CB -0.238 30.055 30.300 -0.012 0.000 0.861 70 R HN 0.536 nan 8.270 nan 0.000 0.440 71 L N -0.355 120.824 121.223 -0.074 0.000 2.179 71 L HA 0.112 4.452 4.340 0.000 0.000 0.208 71 L C 2.324 179.129 176.870 -0.109 0.000 1.096 71 L CA 0.723 55.507 54.840 -0.094 0.000 0.779 71 L CB -0.482 41.515 42.059 -0.103 0.000 0.922 71 L HN 0.205 nan 8.230 nan 0.000 0.443 72 A N 0.633 123.365 122.820 -0.146 0.000 2.264 72 A HA -0.081 4.239 4.320 0.000 0.000 0.207 72 A C 2.343 179.908 177.584 -0.032 0.000 1.196 72 A CA 1.122 53.058 52.037 -0.168 0.000 0.778 72 A CB -0.547 18.216 19.000 -0.396 0.000 0.779 72 A HN 0.522 nan 8.150 nan 0.000 0.483 73 S N 1.752 117.458 115.700 0.011 0.000 2.359 73 S HA -0.154 4.316 4.470 0.000 0.000 0.223 73 S C -0.138 174.516 174.600 0.090 0.000 1.039 73 S CA 1.492 59.757 58.200 0.107 0.000 1.042 73 S CB -1.910 61.296 63.200 0.009 0.000 0.915 73 S HN 0.641 nan 8.310 nan 0.000 0.439 74 P HA 0.089 nan 4.420 nan 0.000 0.231 74 P C 0.102 177.420 177.300 0.029 0.000 1.158 74 P CA 0.385 63.493 63.100 0.014 0.000 0.763 74 P CB -0.279 31.409 31.700 -0.022 0.000 0.805 75 L N 1.384 122.630 121.223 0.038 0.000 2.453 75 L HA 0.074 4.414 4.340 0.000 0.000 0.272 75 L C 1.130 178.040 176.870 0.065 0.000 1.182 75 L CA -0.372 54.491 54.840 0.038 0.000 0.858 75 L CB -0.054 42.022 42.059 0.028 0.000 1.120 75 L HN -0.004 nan 8.230 nan 0.000 0.474 76 T N -0.136 114.442 114.554 0.039 0.000 2.902 76 T HA 0.046 4.396 4.350 0.000 0.000 0.317 76 T C 0.336 175.049 174.700 0.023 0.000 1.064 76 T CA -0.115 62.010 62.100 0.042 0.000 1.130 76 T CB 0.151 69.037 68.868 0.029 0.000 1.073 76 T HN 0.819 nan 8.240 nan 0.000 0.524 77 T N -0.971 113.598 114.554 0.024 0.000 2.762 77 T HA 0.489 4.839 4.350 0.000 0.000 0.272 77 T C 0.814 175.503 174.700 -0.020 0.000 0.982 77 T CA -1.197 60.895 62.100 -0.014 0.000 1.013 77 T CB 1.534 70.402 68.868 0.001 0.000 1.309 77 T HN 0.521 nan 8.240 nan 0.000 0.572 78 K N -0.489 119.886 120.400 -0.042 0.000 2.432 78 K HA 0.185 4.505 4.320 0.000 0.000 0.196 78 K C 1.579 178.160 176.600 -0.032 0.000 1.038 78 K CA 0.764 57.029 56.287 -0.037 0.000 0.986 78 K CB -0.083 32.385 32.500 -0.052 0.000 0.782 78 K HN 0.767 nan 8.250 nan 0.000 0.485 79 G N -0.277 108.501 108.800 -0.035 0.000 3.215 79 G HA2 0.321 4.281 3.960 0.000 0.000 0.236 79 G HA3 0.321 4.281 3.960 0.000 0.000 0.236 79 G C -0.369 174.525 174.900 -0.011 0.000 1.029 79 G CA -0.014 45.060 45.100 -0.044 0.000 0.909 79 G HN 0.176 nan 8.290 nan 0.000 0.543 80 A N 0.850 123.691 122.820 0.036 0.000 2.381 80 A HA 0.672 4.992 4.320 0.000 0.000 0.299 80 A C 0.030 177.695 177.584 0.135 0.000 1.049 80 A CA -0.270 51.840 52.037 0.121 0.000 0.715 80 A CB 1.078 20.204 19.000 0.210 0.000 1.222 80 A HN 0.744 nan 8.150 nan 0.000 0.428 81 S N 1.974 117.770 115.700 0.159 0.000 2.531 81 S HA 0.258 4.728 4.470 0.000 0.000 0.279 81 S C 1.296 175.995 174.600 0.166 0.000 1.305 81 S CA 0.288 58.587 58.200 0.164 0.000 1.058 81 S CB 1.378 64.703 63.200 0.208 0.000 0.899 81 S HN 1.480 nan 8.310 nan 0.000 0.493 82 S N 2.420 118.201 115.700 0.136 0.000 2.421 82 S HA -0.232 4.239 4.470 0.000 0.000 0.239 82 S C 1.163 175.833 174.600 0.117 0.000 1.054 82 S CA 1.817 60.080 58.200 0.105 0.000 1.035 82 S CB -0.793 62.464 63.200 0.095 0.000 0.840 82 S HN 0.769 nan 8.310 nan 0.000 0.475 83 F N 2.114 122.074 119.950 0.018 0.000 2.025 83 F HA 0.122 4.649 4.527 0.000 0.000 0.291 83 F C 2.436 178.225 175.800 -0.018 0.000 1.150 83 F CA 1.912 59.913 58.000 0.002 0.000 1.166 83 F CB -1.038 37.972 39.000 0.017 0.000 0.995 83 F HN 0.127 nan 8.300 nan 0.000 0.474 84 R N 0.623 121.144 120.500 0.035 0.000 2.185 84 R HA -0.207 4.133 4.340 0.000 0.000 0.247 84 R C 2.076 178.228 176.300 -0.246 0.000 1.159 84 R CA 2.021 58.070 56.100 -0.086 0.000 0.988 84 R CB -0.638 29.777 30.300 0.192 0.000 0.871 84 R HN 0.548 nan 8.270 nan 0.000 0.458 85 I N -0.581 119.872 120.570 -0.196 0.000 2.086 85 I HA -0.267 3.903 4.170 0.000 0.000 0.233 85 I C 2.091 177.892 176.117 -0.526 0.000 1.060 85 I CA 1.840 62.874 61.300 -0.443 0.000 1.326 85 I CB -0.748 37.184 38.000 -0.115 0.000 1.067 85 I HN 0.205 nan 8.210 nan 0.000 0.398 86 T N 0.859 115.221 114.554 -0.319 0.000 2.653 86 T HA -0.209 4.141 4.350 0.000 0.000 0.268 86 T C 2.023 176.503 174.700 -0.366 0.000 1.035 86 T CA 1.346 63.271 62.100 -0.291 0.000 1.154 86 T CB -0.276 68.472 68.868 -0.200 0.000 0.862 86 T HN 0.173 nan 8.240 nan 0.000 0.441 87 R N 0.623 120.825 120.500 -0.496 0.000 2.148 87 R HA 0.071 4.411 4.340 0.000 0.000 0.227 87 R C 2.739 178.811 176.300 -0.380 0.000 1.103 87 R CA 1.161 56.962 56.100 -0.498 0.000 0.983 87 R CB -1.221 28.584 30.300 -0.825 0.000 0.874 87 R HN 0.540 nan 8.270 nan 0.000 0.451 88 G N 0.565 109.091 108.800 -0.456 0.000 2.394 88 G HA2 -0.141 3.819 3.960 0.000 0.000 0.215 88 G HA3 -0.141 3.819 3.960 0.000 0.000 0.215 88 G C 1.584 176.279 174.900 -0.341 0.000 1.165 88 G CA 0.148 45.015 45.100 -0.388 0.000 0.784 88 G HN 0.216 nan 8.290 nan 0.000 0.535 89 I N 0.493 120.792 120.570 -0.452 0.000 2.353 89 I HA -0.067 4.103 4.170 0.000 0.000 0.248 89 I C 2.651 178.662 176.117 -0.177 0.000 1.119 89 I CA 0.809 61.957 61.300 -0.254 0.000 1.417 89 I CB -0.151 37.707 38.000 -0.236 0.000 1.078 89 I HN 0.176 nan 8.210 nan 0.000 0.421 90 E N 1.220 121.301 120.200 -0.198 0.000 2.150 90 E HA -0.170 4.180 4.350 0.000 0.000 0.193 90 E C 2.270 178.791 176.600 -0.131 0.000 0.985 90 E CA 1.222 57.534 56.400 -0.146 0.000 0.814 90 E CB -0.125 29.485 29.700 -0.151 0.000 0.752 90 E HN 0.479 nan 8.360 nan 0.000 0.466 91 A N 1.275 124.004 122.820 -0.151 0.000 2.225 91 A HA -0.093 4.227 4.320 0.000 0.000 0.215 91 A C 2.009 179.503 177.584 -0.150 0.000 1.164 91 A CA 1.348 53.307 52.037 -0.130 0.000 0.710 91 A CB -0.248 18.678 19.000 -0.122 0.000 0.780 91 A HN 0.203 nan 8.150 nan 0.000 0.473 92 V N -5.711 114.103 119.914 -0.167 0.000 3.199 92 V HA 0.596 4.716 4.120 0.000 0.000 0.331 92 V C 0.845 176.871 176.094 -0.113 0.000 1.446 92 V CA 0.396 62.553 62.300 -0.237 0.000 1.120 92 V CB -0.698 30.884 31.823 -0.403 0.000 1.051 92 V HN 1.417 nan 8.190 nan 0.000 0.495 93 G N 0.223 108.977 108.800 -0.076 0.000 2.221 93 G HA2 -0.117 3.843 3.960 0.000 0.000 0.265 93 G HA3 -0.117 3.843 3.960 0.000 0.000 0.265 93 G C 0.613 175.501 174.900 -0.019 0.000 1.041 93 G CA 0.501 45.579 45.100 -0.036 0.000 0.807 93 G HN 1.477 nan 8.290 nan 0.000 0.502 94 G N -0.816 107.963 108.800 -0.036 0.000 2.535 94 G HA2 0.863 4.823 3.960 0.000 0.000 0.282 94 G HA3 0.863 4.823 3.960 0.000 0.000 0.282 94 G C 0.275 175.164 174.900 -0.018 0.000 1.350 94 G CA 0.640 45.733 45.100 -0.012 0.000 1.039 94 G HN 1.938 nan 8.290 nan 0.000 0.509 95 S N -1.949 113.749 115.700 -0.004 0.000 2.543 95 S HA 0.554 5.025 4.470 0.000 0.000 0.274 95 S C -1.719 172.882 174.600 0.003 0.000 1.149 95 S CA -0.737 57.458 58.200 -0.009 0.000 0.866 95 S CB 1.794 65.000 63.200 0.010 0.000 1.111 95 S HN 1.220 nan 8.310 nan 0.000 0.457 96 L N 1.892 123.104 121.223 -0.019 0.000 2.439 96 L HA 0.866 5.206 4.340 0.000 0.000 0.270 96 L C -1.075 175.757 176.870 -0.063 0.000 0.972 96 L CA 0.262 55.096 54.840 -0.010 0.000 0.836 96 L CB 1.903 43.958 42.059 -0.007 0.000 1.255 96 L HN 0.935 nan 8.230 nan 0.000 0.404 97 S N 3.024 118.677 115.700 -0.079 0.000 2.599 97 S HA 0.880 5.350 4.470 0.000 0.000 0.287 97 S C -1.264 173.121 174.600 -0.359 0.000 1.105 97 S CA -0.715 57.326 58.200 -0.265 0.000 0.899 97 S CB 2.277 65.280 63.200 -0.328 0.000 1.100 97 S HN 0.384 nan 8.310 nan 0.000 0.482 98 V N 2.483 122.049 119.914 -0.580 0.000 2.531 98 V HA 0.521 4.642 4.120 0.000 0.000 0.301 98 V C -1.822 173.935 176.094 -0.562 0.000 1.034 98 V CA -0.586 61.385 62.300 -0.549 0.000 0.865 98 V CB 1.014 32.442 31.823 -0.657 0.000 0.995 98 V HN 0.874 nan 8.190 nan 0.000 0.424 99 Y N 2.243 122.434 120.300 -0.182 0.000 2.425 99 Y HA 0.779 5.329 4.550 0.000 0.000 0.344 99 Y C 0.337 176.188 175.900 -0.081 0.000 0.969 99 Y CA -0.730 57.306 58.100 -0.105 0.000 1.052 99 Y CB 2.451 40.863 38.460 -0.081 0.000 1.215 99 Y HN 0.680 nan 8.280 nan 0.000 0.451 100 S N -0.058 115.700 115.700 0.097 0.000 2.537 100 S HA 0.813 5.283 4.470 0.000 0.000 0.270 100 S C -0.875 173.753 174.600 0.047 0.000 1.142 100 S CA -0.908 57.336 58.200 0.073 0.000 0.870 100 S CB 1.666 64.904 63.200 0.063 0.000 1.112 100 S HN 0.616 nan 8.310 nan 0.000 0.466 101 T N -0.046 114.548 114.554 0.066 0.000 2.949 101 T HA 0.558 4.908 4.350 0.000 0.000 0.287 101 T C 0.918 175.627 174.700 0.016 0.000 1.034 101 T CA -1.108 61.021 62.100 0.048 0.000 1.018 101 T CB 1.021 69.963 68.868 0.123 0.000 1.135 101 T HN 0.586 nan 8.240 nan 0.000 0.532 102 R N 0.789 121.251 120.500 -0.063 0.000 2.226 102 R HA -0.120 4.220 4.340 0.000 0.000 0.246 102 R C 1.756 178.051 176.300 -0.007 0.000 1.161 102 R CA 1.821 57.856 56.100 -0.107 0.000 0.997 102 R CB -0.221 29.911 30.300 -0.280 0.000 0.870 102 R HN 0.894 nan 8.270 nan 0.000 0.465 103 E N -0.649 119.570 120.200 0.033 0.000 2.810 103 E HA 0.109 4.459 4.350 0.000 0.000 0.214 103 E C -0.580 176.141 176.600 0.200 0.000 0.980 103 E CA -0.372 56.132 56.400 0.173 0.000 1.159 103 E CB 0.544 30.295 29.700 0.085 0.000 1.047 103 E HN -0.021 nan 8.360 nan 0.000 0.484 104 K N 1.341 121.836 120.400 0.158 0.000 2.571 104 K HA 0.342 4.662 4.320 0.000 0.000 0.252 104 K C -1.586 175.090 176.600 0.125 0.000 0.956 104 K CA -0.479 55.894 56.287 0.143 0.000 0.822 104 K CB 1.805 34.401 32.500 0.160 0.000 1.286 104 K HN 0.049 nan 8.250 nan 0.000 0.439 105 M N 2.698 122.363 119.600 0.108 0.000 2.364 105 M HA 0.338 4.818 4.480 0.000 0.000 0.334 105 M C -0.835 175.510 176.300 0.076 0.000 1.107 105 M CA -0.757 54.617 55.300 0.124 0.000 0.988 105 M CB 2.308 35.055 32.600 0.245 0.000 1.673 105 M HN 0.565 nan 8.290 nan 0.000 0.441 106 T N 1.762 116.335 114.554 0.033 0.000 3.068 106 T HA 0.379 4.729 4.350 0.000 0.000 0.364 106 T C -1.108 173.571 174.700 -0.034 0.000 1.161 106 T CA -0.503 61.515 62.100 -0.136 0.000 1.155 106 T CB -0.255 68.419 68.868 -0.322 0.000 1.060 106 T HN 0.286 nan 8.240 nan 0.000 0.513 107 Y N 2.753 122.974 120.300 -0.132 0.000 2.539 107 Y HA 0.420 4.970 4.550 0.000 0.000 0.352 107 Y C 1.124 176.988 175.900 -0.060 0.000 1.004 107 Y CA -1.475 56.599 58.100 -0.042 0.000 1.278 107 Y CB -0.016 38.454 38.460 0.017 0.000 1.136 107 Y HN 0.766 nan 8.280 nan 0.000 0.528 108 C N 3.551 122.906 119.300 0.091 0.000 2.431 108 C HA 0.876 5.336 4.460 0.000 0.000 0.321 108 C C 0.327 175.376 174.990 0.100 0.000 1.202 108 C CA -1.172 57.891 59.018 0.075 0.000 1.398 108 C CB -0.379 27.368 27.740 0.012 0.000 2.047 108 C HN 0.743 nan 8.230 nan 0.000 0.465 109 V N 0.343 120.318 119.914 0.101 0.000 3.709 109 V HA 0.775 4.895 4.120 0.000 0.000 0.276 109 V C -0.036 176.109 176.094 0.085 0.000 0.967 109 V CA -0.069 62.286 62.300 0.093 0.000 0.944 109 V CB 1.158 33.045 31.823 0.106 0.000 1.243 109 V HN 1.256 nan 8.190 nan 0.000 0.413 110 E N -0.801 119.444 120.200 0.076 0.000 3.140 110 E HA 0.368 4.718 4.350 0.000 0.000 0.381 110 E C -1.006 175.633 176.600 0.065 0.000 0.989 110 E CA -0.287 56.155 56.400 0.069 0.000 0.728 110 E CB 0.880 30.619 29.700 0.066 0.000 1.403 110 E HN 1.272 nan 8.360 nan 0.000 0.435 111 C N 1.892 121.237 119.300 0.074 0.000 3.327 111 C HA 0.757 5.217 4.460 0.000 0.000 0.366 111 C C -0.453 174.592 174.990 0.092 0.000 2.438 111 C CA -0.981 58.089 59.018 0.087 0.000 1.438 111 C CB 0.090 27.902 27.740 0.119 0.000 2.876 111 C HN 0.657 nan 8.230 nan 0.000 0.483 112 L N 1.871 123.175 121.223 0.134 0.000 2.350 112 L HA 0.430 4.770 4.340 0.000 0.000 0.275 112 L C 1.745 178.653 176.870 0.063 0.000 1.099 112 L CA -0.463 54.444 54.840 0.112 0.000 0.808 112 L CB 0.643 42.805 42.059 0.172 0.000 1.149 112 L HN 0.797 nan 8.230 nan 0.000 0.442 113 R N 0.984 121.493 120.500 0.013 0.000 2.191 113 R HA -0.218 4.122 4.340 0.000 0.000 0.248 113 R C 0.750 176.997 176.300 -0.088 0.000 1.127 113 R CA 2.160 58.247 56.100 -0.023 0.000 0.943 113 R CB -0.333 29.956 30.300 -0.019 0.000 0.891 113 R HN 0.704 nan 8.270 nan 0.000 0.439 114 D N -0.164 120.104 120.400 -0.220 0.000 2.368 114 D HA -0.072 4.568 4.640 0.000 0.000 0.250 114 D C 0.571 176.528 176.300 -0.571 0.000 1.142 114 D CA 0.879 54.650 54.000 -0.382 0.000 0.925 114 D CB 0.006 40.531 40.800 -0.458 0.000 0.896 114 D HN 0.489 nan 8.370 nan 0.000 0.525 115 H N -1.294 117.798 119.070 0.036 0.000 3.367 115 H HA 0.127 4.683 4.556 0.000 0.000 0.257 115 H C 1.973 177.334 175.328 0.055 0.000 1.201 115 H CA -0.105 55.971 56.048 0.046 0.000 1.102 115 H CB 0.416 30.206 29.762 0.047 0.000 1.656 115 H HN -0.052 nan 8.280 nan 0.000 0.662 116 V N 1.310 121.290 119.914 0.111 0.000 2.324 116 V HA -0.285 3.835 4.120 0.000 0.000 0.250 116 V C 2.014 178.169 176.094 0.101 0.000 1.060 116 V CA 2.236 64.592 62.300 0.094 0.000 1.042 116 V CB -0.184 31.668 31.823 0.049 0.000 0.650 116 V HN 0.406 nan 8.190 nan 0.000 0.450 117 D N 0.238 120.691 120.400 0.088 0.000 2.133 117 D HA -0.198 4.442 4.640 0.000 0.000 0.192 117 D C 2.127 178.489 176.300 0.103 0.000 1.001 117 D CA 2.315 56.370 54.000 0.091 0.000 0.844 117 D CB -0.421 40.427 40.800 0.079 0.000 0.944 117 D HN 0.507 nan 8.370 nan 0.000 0.447 118 T N 1.676 116.308 114.554 0.129 0.000 2.612 118 T HA -0.111 4.239 4.350 0.000 0.000 0.259 118 T C 2.355 177.163 174.700 0.180 0.000 1.065 118 T CA 1.954 64.137 62.100 0.138 0.000 1.167 118 T CB -0.737 68.239 68.868 0.179 0.000 0.863 118 T HN 0.181 nan 8.240 nan 0.000 0.407 119 V N -0.016 120.027 119.914 0.216 0.000 2.944 119 V HA -0.176 3.944 4.120 0.000 0.000 0.265 119 V C 2.218 178.436 176.094 0.207 0.000 1.125 119 V CA 1.642 64.090 62.300 0.247 0.000 1.145 119 V CB -1.180 30.742 31.823 0.165 0.000 0.725 119 V HN 0.234 nan 8.190 nan 0.000 0.510 120 M N 1.282 120.963 119.600 0.135 0.000 2.098 120 M HA 0.010 4.490 4.480 0.000 0.000 0.262 120 M C 2.167 178.494 176.300 0.045 0.000 1.072 120 M CA 2.284 57.647 55.300 0.104 0.000 1.133 120 M CB -0.801 31.866 32.600 0.111 0.000 1.344 120 M HN 0.578 nan 8.290 nan 0.000 0.414 121 E N -0.876 119.283 120.200 -0.069 0.000 2.113 121 E HA -0.319 4.032 4.350 0.000 0.000 0.210 121 E C 1.855 178.284 176.600 -0.284 0.000 1.040 121 E CA 2.640 58.877 56.400 -0.272 0.000 0.847 121 E CB -0.538 28.852 29.700 -0.518 0.000 0.755 121 E HN 0.699 nan 8.360 nan 0.000 0.459 122 Y N -0.124 120.185 120.300 0.015 0.000 2.163 122 Y HA -0.163 4.387 4.550 0.000 0.000 0.288 122 Y C 2.359 178.282 175.900 0.038 0.000 1.136 122 Y CA 0.891 59.001 58.100 0.018 0.000 1.147 122 Y CB -0.528 37.941 38.460 0.015 0.000 0.987 122 Y HN 0.201 nan 8.280 nan 0.000 0.509 123 L N 0.366 121.705 121.223 0.195 0.000 2.079 123 L HA -0.185 4.155 4.340 0.000 0.000 0.210 123 L C 2.118 179.043 176.870 0.092 0.000 1.081 123 L CA 1.450 56.383 54.840 0.154 0.000 0.752 123 L CB -1.044 41.099 42.059 0.141 0.000 0.896 123 L HN 0.338 nan 8.230 nan 0.000 0.433 124 L N 0.020 121.274 121.223 0.052 0.000 1.948 124 L HA -0.176 4.164 4.340 0.000 0.000 0.212 124 L C 2.209 179.071 176.870 -0.013 0.000 1.074 124 L CA 2.037 56.885 54.840 0.013 0.000 0.753 124 L CB -1.613 40.436 42.059 -0.016 0.000 0.888 124 L HN 0.339 nan 8.230 nan 0.000 0.432 125 N N -0.249 118.428 118.700 -0.038 0.000 2.258 125 N HA -0.176 4.564 4.740 0.000 0.000 0.187 125 N C 1.784 177.296 175.510 0.004 0.000 1.012 125 N CA 1.795 54.823 53.050 -0.037 0.000 0.870 125 N CB -0.178 38.279 38.487 -0.050 0.000 0.977 125 N HN 0.379 nan 8.380 nan 0.000 0.434 126 V N 0.609 120.558 119.914 0.058 0.000 2.591 126 V HA -0.116 4.004 4.120 0.000 0.000 0.249 126 V C 2.333 178.445 176.094 0.030 0.000 1.053 126 V CA 1.970 64.328 62.300 0.096 0.000 1.068 126 V CB -0.504 31.437 31.823 0.197 0.000 0.689 126 V HN 0.486 nan 8.190 nan 0.000 0.462 127 T N -3.003 111.524 114.554 -0.046 0.000 3.065 127 T HA -0.038 4.312 4.350 0.000 0.000 0.252 127 T C 1.441 176.136 174.700 -0.009 0.000 1.099 127 T CA 1.148 63.166 62.100 -0.137 0.000 1.063 127 T CB 0.046 68.782 68.868 -0.219 0.000 0.948 127 T HN 0.567 nan 8.240 nan 0.000 0.506 128 T N -2.346 112.188 114.554 -0.033 0.000 3.016 128 T HA 0.633 4.984 4.350 0.000 0.000 0.271 128 T C 0.925 175.579 174.700 -0.077 0.000 0.968 128 T CA 0.170 62.251 62.100 -0.032 0.000 0.891 128 T CB 0.277 69.136 68.868 -0.015 0.000 1.149 128 T HN 0.393 nan 8.240 nan 0.000 0.524 129 A N 2.514 125.273 122.820 -0.101 0.000 2.806 129 A HA 0.560 4.881 4.320 0.000 0.000 0.266 129 A C -2.882 174.595 177.584 -0.177 0.000 0.926 129 A CA -1.071 50.892 52.037 -0.123 0.000 1.068 129 A CB 0.463 19.410 19.000 -0.089 0.000 1.189 129 A HN 0.397 nan 8.150 nan 0.000 0.481 130 P HA 0.164 nan 4.420 nan 0.000 0.276 130 P C -0.084 176.854 177.300 -0.603 0.000 1.230 130 P CA 0.344 63.167 63.100 -0.462 0.000 0.776 130 P CB 1.333 32.556 31.700 -0.795 0.000 0.888 131 E N 1.785 121.777 120.200 -0.346 0.000 2.460 131 E HA 0.124 4.474 4.350 0.000 0.000 0.200 131 E C 0.143 176.634 176.600 -0.182 0.000 1.011 131 E CA -0.358 55.910 56.400 -0.220 0.000 0.912 131 E CB -0.229 29.413 29.700 -0.097 0.000 0.953 131 E HN 0.491 nan 8.360 nan 0.000 0.494 132 F N 2.279 122.050 119.950 -0.298 0.000 2.805 132 F HA -0.291 4.236 4.527 0.000 0.000 0.217 132 F C 0.139 175.735 175.800 -0.340 0.000 1.035 132 F CA -0.270 57.529 58.000 -0.335 0.000 0.835 132 F CB -1.356 37.381 39.000 -0.439 0.000 0.687 132 F HN -0.008 nan 8.300 nan 0.000 0.844 133 R N 1.012 121.337 120.500 -0.292 0.000 2.486 133 R HA -0.072 4.268 4.340 0.000 0.000 0.303 133 R C -1.331 174.515 176.300 -0.757 0.000 0.958 133 R CA -0.933 54.726 56.100 -0.734 0.000 1.077 133 R CB -0.071 29.474 30.300 -1.259 0.000 0.921 133 R HN 0.045 nan 8.270 nan 0.000 0.406 134 P HA -0.257 nan 4.420 nan 0.000 0.225 134 P C 0.587 177.896 177.300 0.016 0.000 1.154 134 P CA 1.805 64.860 63.100 -0.076 0.000 0.885 134 P CB -0.010 31.791 31.700 0.168 0.000 0.785 135 W N -0.699 120.607 121.300 0.009 0.000 2.560 135 W HA 0.172 4.832 4.660 0.000 0.000 0.303 135 W C 2.013 178.525 176.519 -0.011 0.000 1.151 135 W CA 0.403 57.746 57.345 -0.003 0.000 1.426 135 W CB -1.405 28.054 29.460 -0.001 0.000 1.135 135 W HN -0.162 nan 8.180 nan 0.000 0.522 136 E N 1.135 121.094 120.200 -0.402 0.000 2.136 136 E HA -0.297 4.053 4.350 0.000 0.000 0.208 136 E C 2.124 178.636 176.600 -0.148 0.000 1.035 136 E CA 2.656 58.935 56.400 -0.202 0.000 0.838 136 E CB -0.558 28.947 29.700 -0.326 0.000 0.748 136 E HN 0.197 nan 8.360 nan 0.000 0.459 137 V N 1.134 120.921 119.914 -0.211 0.000 2.255 137 V HA -0.287 3.833 4.120 0.000 0.000 0.247 137 V C 2.593 178.618 176.094 -0.115 0.000 1.051 137 V CA 2.346 64.536 62.300 -0.183 0.000 1.018 137 V CB -1.055 30.649 31.823 -0.200 0.000 0.641 137 V HN 0.511 nan 8.190 nan 0.000 0.445 138 T N -2.700 111.822 114.554 -0.053 0.000 3.035 138 T HA -0.138 4.212 4.350 0.000 0.000 0.268 138 T C 1.411 176.105 174.700 -0.011 0.000 1.109 138 T CA 1.214 63.301 62.100 -0.022 0.000 1.119 138 T CB -0.311 68.571 68.868 0.024 0.000 0.900 138 T HN 0.414 nan 8.240 nan 0.000 0.503 139 D N 0.800 121.204 120.400 0.007 0.000 2.234 139 D HA 0.076 4.716 4.640 0.000 0.000 0.205 139 D C 1.875 178.159 176.300 -0.027 0.000 0.962 139 D CA 0.393 54.401 54.000 0.013 0.000 0.855 139 D CB -0.008 40.824 40.800 0.054 0.000 0.951 139 D HN 0.347 nan 8.370 nan 0.000 0.500 140 L N 0.766 121.954 121.223 -0.058 0.000 2.162 140 L HA -0.004 4.336 4.340 0.000 0.000 0.205 140 L C 2.004 178.806 176.870 -0.113 0.000 1.086 140 L CA 1.299 56.086 54.840 -0.088 0.000 0.778 140 L CB -0.457 41.533 42.059 -0.115 0.000 0.928 140 L HN -0.156 nan 8.230 nan 0.000 0.446 141 Q N 0.340 120.066 119.800 -0.123 0.000 2.197 141 Q HA -0.224 4.116 4.340 0.000 0.000 0.211 141 Q C -0.507 175.410 176.000 -0.138 0.000 0.993 141 Q CA 2.344 58.059 55.803 -0.146 0.000 0.883 141 Q CB -1.547 27.113 28.738 -0.130 0.000 0.916 141 Q HN 0.487 nan 8.270 nan 0.000 0.418 142 P HA -0.144 nan 4.420 nan 0.000 0.236 142 P C 0.812 178.051 177.300 -0.102 0.000 1.172 142 P CA 1.025 64.069 63.100 -0.093 0.000 0.759 142 P CB 0.013 31.674 31.700 -0.065 0.000 0.843 143 Q N -0.398 119.333 119.800 -0.116 0.000 2.137 143 Q HA -0.032 4.308 4.340 0.000 0.000 0.198 143 Q C 1.869 177.781 176.000 -0.146 0.000 0.960 143 Q CA 1.099 56.834 55.803 -0.114 0.000 0.847 143 Q CB -1.002 27.671 28.738 -0.110 0.000 0.915 143 Q HN 0.169 nan 8.270 nan 0.000 0.448 144 L N 0.268 121.367 121.223 -0.207 0.000 2.043 144 L HA -0.237 4.103 4.340 0.000 0.000 0.212 144 L C 2.242 178.989 176.870 -0.205 0.000 1.075 144 L CA 1.536 56.196 54.840 -0.301 0.000 0.752 144 L CB -0.403 41.415 42.059 -0.400 0.000 0.891 144 L HN 0.165 nan 8.230 nan 0.000 0.432 145 K N -0.623 119.678 120.400 -0.165 0.000 2.280 145 K HA -0.111 4.209 4.320 0.000 0.000 0.202 145 K C 1.693 178.220 176.600 -0.123 0.000 1.047 145 K CA 0.880 57.084 56.287 -0.137 0.000 0.942 145 K CB 0.029 32.464 32.500 -0.110 0.000 0.739 145 K HN 0.069 nan 8.250 nan 0.000 0.457 146 V N -0.217 119.630 119.914 -0.112 0.000 2.490 146 V HA -0.105 4.015 4.120 0.000 0.000 0.238 146 V C 1.642 177.675 176.094 -0.101 0.000 1.056 146 V CA 1.557 63.802 62.300 -0.093 0.000 1.075 146 V CB -0.147 31.631 31.823 -0.076 0.000 0.746 146 V HN 0.373 nan 8.190 nan 0.000 0.479 147 D N 0.235 120.574 120.400 -0.101 0.000 2.172 147 D HA -0.272 4.369 4.640 0.000 0.000 0.196 147 D C 2.104 178.288 176.300 -0.193 0.000 0.999 147 D CA 1.941 55.877 54.000 -0.106 0.000 0.856 147 D CB -0.067 40.709 40.800 -0.039 0.000 0.934 147 D HN 0.364 nan 8.370 nan 0.000 0.453 148 K N -0.342 119.948 120.400 -0.182 0.000 1.973 148 K HA -0.080 4.240 4.320 0.000 0.000 0.210 148 K C 2.173 178.677 176.600 -0.161 0.000 1.045 148 K CA 1.175 57.302 56.287 -0.266 0.000 0.937 148 K CB -0.400 31.987 32.500 -0.189 0.000 0.721 148 K HN 0.115 nan 8.250 nan 0.000 0.438 149 A N 1.094 123.834 122.820 -0.133 0.000 2.054 149 A HA -0.196 4.124 4.320 0.000 0.000 0.223 149 A C 2.187 179.773 177.584 0.004 0.000 1.169 149 A CA 2.261 54.261 52.037 -0.062 0.000 0.655 149 A CB -1.021 17.937 19.000 -0.071 0.000 0.812 149 A HN 0.373 nan 8.150 nan 0.000 0.462 150 V N -2.617 117.279 119.914 -0.030 0.000 2.231 150 V HA 0.067 4.187 4.120 0.000 0.000 0.240 150 V C 2.562 178.661 176.094 0.010 0.000 1.039 150 V CA 1.616 63.907 62.300 -0.015 0.000 0.998 150 V CB -1.729 30.070 31.823 -0.040 0.000 0.639 150 V HN 0.581 nan 8.190 nan 0.000 0.451 151 A N -0.001 122.799 122.820 -0.032 0.000 1.915 151 A HA -0.257 4.063 4.320 0.000 0.000 0.220 151 A C 1.964 179.586 177.584 0.064 0.000 1.198 151 A CA 2.516 54.552 52.037 -0.002 0.000 0.647 151 A CB -1.375 17.562 19.000 -0.104 0.000 0.825 151 A HN 0.647 nan 8.150 nan 0.000 0.456 152 F N 0.455 120.364 119.950 -0.068 0.000 2.724 152 F HA -0.069 4.458 4.527 0.000 0.000 0.297 152 F C 2.296 178.084 175.800 -0.020 0.000 1.200 152 F CA 1.130 59.118 58.000 -0.021 0.000 1.468 152 F CB -0.221 38.763 39.000 -0.026 0.000 1.116 152 F HN 0.397 nan 8.300 nan 0.000 0.599 153 Q N -1.109 118.745 119.800 0.091 0.000 2.389 153 Q HA 0.017 4.357 4.340 0.000 0.000 0.204 153 Q C 0.445 176.450 176.000 0.009 0.000 0.944 153 Q CA 0.438 56.275 55.803 0.056 0.000 0.908 153 Q CB 0.156 28.919 28.738 0.041 0.000 1.002 153 Q HN 0.129 nan 8.270 nan 0.000 0.493 154 S N 2.077 117.753 115.700 -0.041 0.000 2.409 154 S HA 0.155 4.626 4.470 0.000 0.000 0.308 154 S C -2.065 172.420 174.600 -0.192 0.000 1.080 154 S CA -1.112 57.039 58.200 -0.082 0.000 1.081 154 S CB 1.099 64.260 63.200 -0.065 0.000 1.009 154 S HN 0.077 nan 8.310 nan 0.000 0.502 155 P HA -0.244 nan 4.420 nan 0.000 0.217 155 P C 1.691 178.731 177.300 -0.434 0.000 1.148 155 P CA 0.856 63.697 63.100 -0.433 0.000 0.834 155 P CB 0.108 31.372 31.700 -0.728 0.000 0.783 156 Q N -0.105 119.500 119.800 -0.325 0.000 2.242 156 Q HA -0.211 4.129 4.340 0.000 0.000 0.211 156 Q C 1.812 177.746 176.000 -0.110 0.000 0.992 156 Q CA 1.726 57.464 55.803 -0.109 0.000 0.889 156 Q CB -0.616 28.068 28.738 -0.089 0.000 0.913 156 Q HN 0.175 nan 8.270 nan 0.000 0.422 157 V N -0.119 119.664 119.914 -0.220 0.000 3.052 157 V HA 0.054 4.174 4.120 0.000 0.000 0.254 157 V C 1.858 177.694 176.094 -0.430 0.000 1.100 157 V CA 1.389 63.526 62.300 -0.272 0.000 1.112 157 V CB -0.110 31.554 31.823 -0.264 0.000 0.738 157 V HN 0.523 nan 8.190 nan 0.000 0.469 158 G N 0.668 109.161 108.800 -0.510 0.000 2.637 158 G HA2 -0.230 3.731 3.960 0.000 0.000 0.215 158 G HA3 -0.230 3.731 3.960 0.000 0.000 0.215 158 G C 1.726 176.493 174.900 -0.222 0.000 1.289 158 G CA 1.879 46.696 45.100 -0.470 0.000 0.816 158 G HN 0.760 nan 8.290 nan 0.000 0.580 159 V N 0.055 119.860 119.914 -0.182 0.000 2.363 159 V HA -0.265 3.855 4.120 0.000 0.000 0.254 159 V C 2.746 178.766 176.094 -0.123 0.000 1.074 159 V CA 2.178 64.385 62.300 -0.154 0.000 1.069 159 V CB -0.809 30.883 31.823 -0.219 0.000 0.659 159 V HN 0.359 nan 8.190 nan 0.000 0.455 160 L N -0.657 120.500 121.223 -0.109 0.000 2.093 160 L HA -0.073 4.267 4.340 0.000 0.000 0.208 160 L C 3.067 179.914 176.870 -0.038 0.000 1.085 160 L CA 1.835 56.639 54.840 -0.060 0.000 0.755 160 L CB -0.812 41.200 42.059 -0.079 0.000 0.904 160 L HN 0.350 nan 8.230 nan 0.000 0.435 161 E N 0.457 120.605 120.200 -0.087 0.000 2.077 161 E HA -0.176 4.174 4.350 0.000 0.000 0.193 161 E C 1.923 178.558 176.600 0.058 0.000 0.989 161 E CA 1.034 57.414 56.400 -0.032 0.000 0.800 161 E CB -0.253 29.476 29.700 0.048 0.000 0.746 161 E HN 0.533 nan 8.360 nan 0.000 0.452 162 N N 0.716 119.445 118.700 0.047 0.000 2.216 162 N HA -0.118 4.622 4.740 0.000 0.000 0.183 162 N C 2.013 177.563 175.510 0.067 0.000 1.017 162 N CA 0.389 53.476 53.050 0.062 0.000 0.861 162 N CB -0.371 38.127 38.487 0.019 0.000 0.986 162 N HN 0.082 nan 8.380 nan 0.000 0.428 163 L N 1.433 122.685 121.223 0.047 0.000 1.955 163 L HA -0.166 4.174 4.340 0.000 0.000 0.213 163 L C 1.991 178.956 176.870 0.158 0.000 1.072 163 L CA 1.915 56.784 54.840 0.048 0.000 0.755 163 L CB -1.080 40.994 42.059 0.025 0.000 0.888 163 L HN 0.139 nan 8.230 nan 0.000 0.432 164 H N -0.578 118.535 119.070 0.072 0.000 2.400 164 H HA -0.192 4.364 4.556 0.000 0.000 0.295 164 H C 2.089 177.508 175.328 0.152 0.000 1.118 164 H CA 1.781 57.888 56.048 0.099 0.000 1.256 164 H CB -0.561 29.195 29.762 -0.011 0.000 1.365 164 H HN 0.540 nan 8.280 nan 0.000 0.502 165 A N 0.163 123.134 122.820 0.253 0.000 1.897 165 A HA 0.047 4.367 4.320 0.000 0.000 0.215 165 A C 2.476 180.295 177.584 0.391 0.000 1.181 165 A CA 1.378 53.575 52.037 0.267 0.000 0.620 165 A CB -0.799 18.331 19.000 0.216 0.000 0.821 165 A HN 0.456 nan 8.150 nan 0.000 0.443 166 A N -0.805 122.157 122.820 0.237 0.000 2.119 166 A HA 0.411 4.731 4.320 0.000 0.000 0.216 166 A C 2.059 179.604 177.584 -0.065 0.000 1.152 166 A CA 1.401 53.454 52.037 0.027 0.000 0.708 166 A CB -0.451 18.457 19.000 -0.154 0.000 0.805 166 A HN 0.953 nan 8.150 nan 0.000 0.460 167 A N -2.160 120.689 122.820 0.049 0.000 2.267 167 A HA 0.542 4.862 4.320 0.000 0.000 0.213 167 A C 0.299 177.649 177.584 -0.391 0.000 1.192 167 A CA 0.163 52.047 52.037 -0.255 0.000 0.851 167 A CB 0.052 18.938 19.000 -0.190 0.000 0.881 167 A HN 0.392 nan 8.150 nan 0.000 0.494 168 Y N -1.924 118.387 120.300 0.018 0.000 2.705 168 Y HA 0.483 5.033 4.550 0.000 0.000 0.332 168 Y C 0.927 176.929 175.900 0.169 0.000 1.157 168 Y CA -1.047 57.087 58.100 0.057 0.000 1.091 168 Y CB 1.290 39.744 38.460 -0.011 0.000 1.301 168 Y HN -0.121 nan 8.280 nan 0.000 0.488 169 K N -0.499 120.044 120.400 0.238 0.000 2.435 169 K HA 0.270 4.590 4.320 0.000 0.000 0.199 169 K C -0.438 176.190 176.600 0.047 0.000 1.153 169 K CA 0.724 57.038 56.287 0.046 0.000 0.974 169 K CB 1.114 33.609 32.500 -0.009 0.000 0.997 169 K HN 0.840 nan 8.250 nan 0.000 0.547 170 T N -4.407 110.214 114.554 0.111 0.000 2.653 170 T HA 0.562 4.912 4.350 0.000 0.000 0.306 170 T C 0.711 175.425 174.700 0.024 0.000 1.426 170 T CA -0.350 61.782 62.100 0.054 0.000 1.008 170 T CB 1.137 70.022 68.868 0.030 0.000 1.692 170 T HN -0.038 nan 8.240 nan 0.000 0.483 171 A N 0.559 123.367 122.820 -0.021 0.000 1.745 171 A HA -0.278 4.042 4.320 0.000 0.000 0.372 171 A C 1.953 179.449 177.584 -0.146 0.000 3.357 171 A CA 2.825 54.812 52.037 -0.085 0.000 1.070 171 A CB -2.299 16.626 19.000 -0.125 0.000 1.452 171 A HN 1.111 nan 8.150 nan 0.000 0.705 172 L N -0.996 120.075 121.223 -0.253 0.000 2.201 172 L HA -0.048 4.292 4.340 0.000 0.000 0.212 172 L C 2.957 179.592 176.870 -0.393 0.000 1.105 172 L CA 1.182 55.724 54.840 -0.496 0.000 0.775 172 L CB -0.617 40.835 42.059 -1.011 0.000 0.913 172 L HN 0.738 nan 8.230 nan 0.000 0.440 173 A N -0.685 122.019 122.820 -0.192 0.000 2.172 173 A HA -0.072 4.248 4.320 0.000 0.000 0.216 173 A C 0.868 178.468 177.584 0.027 0.000 1.154 173 A CA 0.463 52.509 52.037 0.014 0.000 0.701 173 A CB -0.488 18.607 19.000 0.159 0.000 0.789 173 A HN 0.341 nan 8.150 nan 0.000 0.465 174 N N 1.752 120.439 118.700 -0.020 0.000 2.452 174 N HA 0.193 4.933 4.740 0.000 0.000 0.266 174 N C -2.689 172.808 175.510 -0.021 0.000 1.175 174 N CA -1.342 51.707 53.050 -0.001 0.000 0.945 174 N CB 0.536 39.024 38.487 0.001 0.000 1.063 174 N HN 0.279 nan 8.380 nan 0.000 0.472 175 P HA -0.100 nan 4.420 nan 0.000 0.266 175 P C 0.825 178.082 177.300 -0.071 0.000 1.193 175 P CA -0.353 62.737 63.100 -0.018 0.000 0.770 175 P CB 0.976 32.705 31.700 0.049 0.000 0.836 176 L N 2.563 123.676 121.223 -0.183 0.000 2.341 176 L HA 0.119 4.459 4.340 0.000 0.000 0.214 176 L C 0.497 177.155 176.870 -0.354 0.000 1.115 176 L CA 0.671 55.312 54.840 -0.332 0.000 0.820 176 L CB -0.918 40.803 42.059 -0.564 0.000 0.944 176 L HN 0.308 nan 8.230 nan 0.000 0.452 177 Y N -0.777 119.477 120.300 -0.076 0.000 2.575 177 Y HA 0.240 4.790 4.550 0.000 0.000 0.326 177 Y C 0.668 176.706 175.900 0.230 0.000 0.979 177 Y CA -1.329 56.737 58.100 -0.055 0.000 1.286 177 Y CB 0.784 39.266 38.460 0.037 0.000 1.093 177 Y HN -0.063 nan 8.280 nan 0.000 0.501 178 C N 7.348 126.985 119.300 0.561 0.000 1.353 178 C HA -0.106 4.354 4.460 0.000 0.000 0.468 178 C C -1.524 173.480 174.990 0.024 0.000 1.448 178 C CA -1.251 57.851 59.018 0.140 0.000 1.697 178 C CB -0.425 27.281 27.740 -0.055 0.000 3.088 178 C HN 0.560 nan 8.230 nan 0.000 0.567 179 P HA 0.114 nan 4.420 nan 0.000 0.271 179 P C 0.725 177.933 177.300 -0.155 0.000 1.233 179 P CA 0.234 63.282 63.100 -0.088 0.000 0.789 179 P CB 0.558 32.213 31.700 -0.076 0.000 0.951 180 D N 0.934 121.277 120.400 -0.094 0.000 2.212 180 D HA -0.245 4.395 4.640 0.000 0.000 0.197 180 D C 1.926 178.191 176.300 -0.058 0.000 1.004 180 D CA 1.945 55.898 54.000 -0.077 0.000 0.864 180 D CB -1.403 39.379 40.800 -0.030 0.000 1.027 180 D HN 0.582 nan 8.370 nan 0.000 0.455 181 Y N 1.615 121.892 120.300 -0.039 0.000 2.144 181 Y HA -0.276 4.274 4.550 0.000 0.000 0.277 181 Y C 1.964 177.844 175.900 -0.034 0.000 1.229 181 Y CA 1.861 59.942 58.100 -0.031 0.000 1.144 181 Y CB -0.860 37.589 38.460 -0.019 0.000 0.953 181 Y HN -0.102 nan 8.280 nan 0.000 0.515 182 R N 0.540 120.628 120.500 -0.687 0.000 2.323 182 R HA 0.070 4.410 4.340 0.000 0.000 0.198 182 R C 0.004 176.158 176.300 -0.244 0.000 0.988 182 R CA -0.020 55.762 56.100 -0.530 0.000 1.041 182 R CB -0.196 29.676 30.300 -0.713 0.000 0.926 182 R HN 0.266 nan 8.270 nan 0.000 0.476 183 I N 1.291 121.751 120.570 -0.183 0.000 2.664 183 I HA -0.062 4.108 4.170 0.000 0.000 0.284 183 I C 1.481 177.534 176.117 -0.106 0.000 1.154 183 I CA 1.184 62.393 61.300 -0.151 0.000 1.402 183 I CB 0.086 38.008 38.000 -0.131 0.000 1.395 183 I HN 0.511 nan 8.210 nan 0.000 0.545 184 G N 6.458 115.189 108.800 -0.115 0.000 2.241 184 G HA2 -0.305 3.655 3.960 0.000 0.000 0.244 184 G HA3 -0.305 3.655 3.960 0.000 0.000 0.244 184 G C 1.095 175.961 174.900 -0.057 0.000 0.998 184 G CA 0.035 45.087 45.100 -0.080 0.000 0.621 184 G HN 0.565 nan 8.290 nan 0.000 0.519 185 K N 0.195 120.564 120.400 -0.052 0.000 2.444 185 K HA 0.351 4.671 4.320 0.000 0.000 0.193 185 K C 0.965 177.548 176.600 -0.029 0.000 1.024 185 K CA -0.071 56.205 56.287 -0.019 0.000 1.077 185 K CB 0.320 32.833 32.500 0.022 0.000 0.833 185 K HN 0.507 nan 8.250 nan 0.000 0.517 186 I N 2.166 122.695 120.570 -0.069 0.000 2.634 186 I HA -0.039 4.131 4.170 0.000 0.000 0.284 186 I C 1.006 177.089 176.117 -0.055 0.000 1.124 186 I CA -0.162 61.093 61.300 -0.075 0.000 1.417 186 I CB 0.815 38.736 38.000 -0.131 0.000 1.396 186 I HN 0.063 nan 8.210 nan 0.000 0.571 187 T N 0.488 115.026 114.554 -0.025 0.000 2.936 187 T HA 0.248 4.598 4.350 0.000 0.000 0.282 187 T C 0.827 175.521 174.700 -0.009 0.000 1.003 187 T CA -0.804 61.294 62.100 -0.003 0.000 1.005 187 T CB 1.591 70.481 68.868 0.038 0.000 1.097 187 T HN 0.513 nan 8.240 nan 0.000 0.532 188 S N 0.296 116.006 115.700 0.016 0.000 2.515 188 S HA -0.007 4.463 4.470 0.000 0.000 0.231 188 S C 1.423 176.115 174.600 0.154 0.000 0.987 188 S CA 0.616 58.851 58.200 0.058 0.000 0.936 188 S CB -0.373 62.871 63.200 0.074 0.000 0.766 188 S HN 0.755 nan 8.310 nan 0.000 0.528 189 E N 1.883 122.139 120.200 0.094 0.000 2.022 189 E HA 0.021 4.371 4.350 0.000 0.000 0.190 189 E C 2.171 178.830 176.600 0.098 0.000 0.973 189 E CA 0.717 57.145 56.400 0.047 0.000 0.816 189 E CB -0.448 29.300 29.700 0.080 0.000 0.781 189 E HN 0.393 nan 8.360 nan 0.000 0.456 190 Q N 0.243 120.126 119.800 0.137 0.000 2.268 190 Q HA -0.237 4.104 4.340 0.000 0.000 0.213 190 Q C 2.135 178.233 176.000 0.164 0.000 0.995 190 Q CA 1.159 57.059 55.803 0.162 0.000 0.901 190 Q CB -0.299 28.488 28.738 0.080 0.000 0.921 190 Q HN 0.288 nan 8.270 nan 0.000 0.421 191 L N -1.166 120.117 121.223 0.100 0.000 2.013 191 L HA -0.165 4.175 4.340 0.000 0.000 0.204 191 L C 2.202 179.267 176.870 0.326 0.000 1.081 191 L CA 1.293 56.201 54.840 0.114 0.000 0.751 191 L CB -0.711 41.261 42.059 -0.145 0.000 0.901 191 L HN 0.263 nan 8.230 nan 0.000 0.440 192 H N -0.749 118.473 119.070 0.253 0.000 2.255 192 H HA -0.259 4.297 4.556 0.000 0.000 0.290 192 H C 2.430 177.743 175.328 -0.025 0.000 1.087 192 H CA 2.196 58.232 56.048 -0.020 0.000 1.213 192 H CB -0.033 29.591 29.762 -0.230 0.000 1.349 192 H HN 0.307 nan 8.280 nan 0.000 0.487 193 H N -1.077 118.131 119.070 0.230 0.000 2.460 193 H HA -0.162 4.394 4.556 0.000 0.000 0.297 193 H C 2.087 177.482 175.328 0.111 0.000 1.103 193 H CA 1.381 57.505 56.048 0.127 0.000 1.292 193 H CB -0.645 29.183 29.762 0.111 0.000 1.376 193 H HN 0.382 nan 8.280 nan 0.000 0.531 194 F N 0.480 120.510 119.950 0.133 0.000 2.407 194 F HA -0.087 4.440 4.527 0.000 0.000 0.299 194 F C 2.045 177.811 175.800 -0.057 0.000 1.097 194 F CA 0.373 58.405 58.000 0.054 0.000 1.422 194 F CB 0.127 39.148 39.000 0.035 0.000 1.067 194 F HN -0.128 nan 8.300 nan 0.000 0.539 195 V N -0.262 119.629 119.914 -0.037 0.000 2.492 195 V HA -0.173 3.947 4.120 0.000 0.000 0.241 195 V C 2.017 178.028 176.094 -0.138 0.000 1.041 195 V CA 1.477 63.580 62.300 -0.329 0.000 1.057 195 V CB -0.353 31.215 31.823 -0.425 0.000 0.711 195 V HN 0.232 nan 8.190 nan 0.000 0.468 196 Q N 0.339 120.116 119.800 -0.037 0.000 2.226 196 Q HA -0.144 4.196 4.340 0.000 0.000 0.204 196 Q C 1.521 177.524 176.000 0.004 0.000 0.975 196 Q CA 1.275 57.082 55.803 0.007 0.000 0.866 196 Q CB -0.173 28.595 28.738 0.050 0.000 0.915 196 Q HN 0.560 nan 8.270 nan 0.000 0.440 197 N N -0.295 118.389 118.700 -0.028 0.000 2.336 197 N HA 0.060 4.800 4.740 0.000 0.000 0.189 197 N C 0.558 175.995 175.510 -0.122 0.000 1.113 197 N CA 0.355 53.371 53.050 -0.057 0.000 0.858 197 N CB 0.440 38.896 38.487 -0.051 0.000 0.970 197 N HN 0.314 nan 8.380 nan 0.000 0.471 198 N N -0.668 117.949 118.700 -0.139 0.000 2.372 198 N HA 0.076 4.816 4.740 0.000 0.000 0.242 198 N C -0.506 175.077 175.510 0.122 0.000 1.124 198 N CA 0.001 52.963 53.050 -0.146 0.000 0.824 198 N CB 0.347 38.550 38.487 -0.473 0.000 1.468 198 N HN -0.037 nan 8.380 nan 0.000 0.470 199 F N 3.240 123.096 119.950 -0.156 0.000 2.669 199 F HA 0.191 4.718 4.527 0.000 0.000 0.353 199 F C 0.782 176.539 175.800 -0.072 0.000 1.192 199 F CA -0.598 57.343 58.000 -0.098 0.000 1.317 199 F CB -0.767 38.181 39.000 -0.088 0.000 1.652 199 F HN -0.191 nan 8.300 nan 0.000 0.608 200 T N -3.143 111.454 114.554 0.073 0.000 2.771 200 T HA 0.251 4.601 4.350 0.000 0.000 0.281 200 T C 1.334 176.043 174.700 0.014 0.000 0.982 200 T CA -0.137 61.985 62.100 0.037 0.000 0.978 200 T CB 1.537 70.418 68.868 0.021 0.000 0.930 200 T HN 0.362 nan 8.240 nan 0.000 0.447 201 S N 3.152 118.862 115.700 0.017 0.000 2.448 201 S HA -0.331 4.139 4.470 0.000 0.000 0.250 201 S C 2.178 176.782 174.600 0.007 0.000 1.088 201 S CA 1.471 59.677 58.200 0.010 0.000 1.058 201 S CB -1.123 62.085 63.200 0.014 0.000 0.873 201 S HN 1.186 nan 8.310 nan 0.000 0.473 202 A N 1.534 124.359 122.820 0.009 0.000 2.016 202 A HA 0.189 4.509 4.320 0.000 0.000 0.217 202 A C 2.297 179.887 177.584 0.010 0.000 1.162 202 A CA 0.902 52.946 52.037 0.012 0.000 0.662 202 A CB -0.307 18.703 19.000 0.017 0.000 0.812 202 A HN 0.663 nan 8.150 nan 0.000 0.450 203 R N -1.419 119.081 120.500 -0.000 0.000 2.312 203 R HA 0.347 4.687 4.340 0.000 0.000 0.205 203 R C -0.001 176.282 176.300 -0.028 0.000 0.904 203 R CA -0.018 56.076 56.100 -0.010 0.000 1.052 203 R CB 0.091 30.372 30.300 -0.031 0.000 1.014 203 R HN 0.422 nan 8.270 nan 0.000 0.503 204 M N 0.271 119.853 119.600 -0.029 0.000 2.367 204 M HA 0.435 4.915 4.480 0.000 0.000 0.339 204 M C -0.690 175.622 176.300 0.019 0.000 1.177 204 M CA -0.556 54.726 55.300 -0.029 0.000 1.068 204 M CB 2.147 34.715 32.600 -0.053 0.000 1.602 204 M HN -0.039 nan 8.290 nan 0.000 0.457 205 A N 3.148 126.008 122.820 0.066 0.000 2.522 205 A HA 0.513 4.833 4.320 0.000 0.000 0.285 205 A C -1.134 176.538 177.584 0.146 0.000 1.198 205 A CA -0.608 51.471 52.037 0.071 0.000 0.742 205 A CB 0.604 19.616 19.000 0.020 0.000 1.176 205 A HN 0.748 nan 8.150 nan 0.000 0.444 206 L N 4.842 126.124 121.223 0.099 0.000 2.391 206 L HA 0.326 4.666 4.340 0.000 0.000 0.249 206 L C 0.189 177.128 176.870 0.116 0.000 1.308 206 L CA 0.409 55.320 54.840 0.119 0.000 1.209 206 L CB -0.807 41.289 42.059 0.063 0.000 1.401 206 L HN 0.466 nan 8.230 nan 0.000 0.416 207 V N 2.033 122.054 119.914 0.180 0.000 3.816 207 V HA 0.757 4.877 4.120 0.000 0.000 0.281 207 V C 1.021 177.199 176.094 0.140 0.000 1.027 207 V CA 0.079 62.444 62.300 0.110 0.000 1.032 207 V CB 0.455 32.277 31.823 -0.002 0.000 1.226 207 V HN 0.841 nan 8.190 nan 0.000 0.448 208 G N -0.712 108.150 108.800 0.104 0.000 2.386 208 G HA2 0.455 4.415 3.960 0.000 0.000 0.302 208 G HA3 0.455 4.415 3.960 0.000 0.000 0.302 208 G C -1.633 173.291 174.900 0.040 0.000 1.629 208 G CA -0.721 44.429 45.100 0.084 0.000 0.917 208 G HN 0.511 nan 8.290 nan 0.000 0.676 209 I N -0.025 120.564 120.570 0.032 0.000 3.206 209 I HA 0.650 4.820 4.170 0.000 0.000 0.313 209 I C 1.356 177.463 176.117 -0.017 0.000 1.103 209 I CA -0.207 61.092 61.300 -0.001 0.000 0.985 209 I CB 2.167 40.173 38.000 0.010 0.000 1.240 209 I HN 1.584 nan 8.210 nan 0.000 0.464 210 G N 2.272 111.043 108.800 -0.049 0.000 2.321 210 G HA2 -0.138 3.822 3.960 0.000 0.000 0.287 210 G HA3 -0.138 3.822 3.960 0.000 0.000 0.287 210 G C -0.275 174.572 174.900 -0.088 0.000 1.018 210 G CA 0.588 45.647 45.100 -0.069 0.000 0.855 210 G HN 0.835 nan 8.290 nan 0.000 0.507 211 V N -5.200 114.652 119.914 -0.103 0.000 3.147 211 V HA 0.765 4.885 4.120 0.000 0.000 0.306 211 V C -0.239 175.792 176.094 -0.105 0.000 1.209 211 V CA -2.051 60.193 62.300 -0.093 0.000 1.023 211 V CB 1.864 33.662 31.823 -0.042 0.000 1.059 211 V HN 0.174 nan 8.190 nan 0.000 0.435 212 K N 0.658 121.004 120.400 -0.089 0.000 2.211 212 K HA 0.353 4.673 4.320 0.000 0.000 0.275 212 K C 0.639 177.241 176.600 0.004 0.000 1.024 212 K CA -0.696 55.555 56.287 -0.059 0.000 0.887 212 K CB 1.220 33.683 32.500 -0.062 0.000 1.084 212 K HN 0.927 nan 8.250 nan 0.000 0.463 213 H N 1.983 121.008 119.070 -0.076 0.000 2.437 213 H HA -0.213 4.343 4.556 0.000 0.000 0.296 213 H C 1.841 177.136 175.328 -0.054 0.000 1.121 213 H CA 2.663 58.675 56.048 -0.060 0.000 1.255 213 H CB 0.202 29.931 29.762 -0.055 0.000 1.366 213 H HN 0.698 nan 8.280 nan 0.000 0.512 214 S N -0.898 114.794 115.700 -0.014 0.000 2.442 214 S HA -0.126 4.344 4.470 0.000 0.000 0.236 214 S C 1.501 176.036 174.600 -0.110 0.000 1.007 214 S CA 1.229 59.389 58.200 -0.067 0.000 0.965 214 S CB 0.152 63.336 63.200 -0.028 0.000 0.773 214 S HN 0.452 nan 8.310 nan 0.000 0.504 215 D N 1.607 121.945 120.400 -0.104 0.000 2.278 215 D HA 0.072 4.712 4.640 0.000 0.000 0.228 215 D C 1.943 178.158 176.300 -0.142 0.000 1.020 215 D CA 0.597 54.531 54.000 -0.111 0.000 0.922 215 D CB -0.860 39.894 40.800 -0.076 0.000 1.051 215 D HN 0.321 nan 8.370 nan 0.000 0.452 216 L N 1.728 122.878 121.223 -0.121 0.000 2.211 216 L HA -0.224 4.116 4.340 0.000 0.000 0.216 216 L C 1.957 178.721 176.870 -0.176 0.000 1.092 216 L CA 1.746 56.517 54.840 -0.115 0.000 0.767 216 L CB -0.530 41.484 42.059 -0.075 0.000 0.894 216 L HN -0.000 nan 8.230 nan 0.000 0.437 217 K N -1.045 119.191 120.400 -0.274 0.000 1.995 217 K HA -0.212 4.108 4.320 0.000 0.000 0.207 217 K C 2.120 178.599 176.600 -0.202 0.000 1.041 217 K CA 1.285 57.398 56.287 -0.290 0.000 0.942 217 K CB -0.375 31.888 32.500 -0.395 0.000 0.731 217 K HN 0.513 nan 8.250 nan 0.000 0.439 218 Q N 0.684 120.363 119.800 -0.202 0.000 2.118 218 Q HA -0.216 4.124 4.340 0.000 0.000 0.211 218 Q C 1.966 177.785 176.000 -0.301 0.000 0.998 218 Q CA 2.562 58.234 55.803 -0.218 0.000 0.872 218 Q CB -0.171 28.438 28.738 -0.216 0.000 0.925 218 Q HN 0.270 nan 8.270 nan 0.000 0.414 219 V N 0.978 120.698 119.914 -0.324 0.000 2.261 219 V HA -0.324 3.796 4.120 0.000 0.000 0.246 219 V C 2.484 178.490 176.094 -0.147 0.000 1.047 219 V CA 1.881 63.940 62.300 -0.401 0.000 1.015 219 V CB -1.415 30.304 31.823 -0.173 0.000 0.642 219 V HN 0.601 nan 8.190 nan 0.000 0.446 220 A N 0.744 123.516 122.820 -0.081 0.000 1.909 220 A HA -0.368 3.952 4.320 0.000 0.000 0.221 220 A C 2.099 179.681 177.584 -0.003 0.000 1.223 220 A CA 2.839 54.863 52.037 -0.021 0.000 0.658 220 A CB -0.648 18.323 19.000 -0.048 0.000 0.831 220 A HN 0.847 nan 8.150 nan 0.000 0.462 221 E N -1.229 118.945 120.200 -0.044 0.000 2.013 221 E HA -0.197 4.153 4.350 0.000 0.000 0.194 221 E C 2.116 178.726 176.600 0.017 0.000 0.973 221 E CA 0.577 56.966 56.400 -0.018 0.000 0.842 221 E CB -0.815 28.860 29.700 -0.040 0.000 0.801 221 E HN 0.581 nan 8.360 nan 0.000 0.476 222 Q N -0.283 119.502 119.800 -0.026 0.000 2.468 222 Q HA -0.191 4.149 4.340 0.000 0.000 0.216 222 Q C 1.208 177.387 176.000 0.297 0.000 0.991 222 Q CA 1.443 57.269 55.803 0.039 0.000 0.900 222 Q CB -0.105 28.585 28.738 -0.080 0.000 0.930 222 Q HN 0.490 nan 8.270 nan 0.000 0.473 223 F N -0.907 119.028 119.950 -0.025 0.000 2.534 223 F HA 0.181 4.709 4.527 0.000 0.000 0.274 223 F C 0.884 176.670 175.800 -0.024 0.000 0.917 223 F CA -0.903 57.081 58.000 -0.026 0.000 1.145 223 F CB 0.234 39.216 39.000 -0.030 0.000 1.145 223 F HN -0.102 nan 8.300 nan 0.000 0.746 224 L N 1.488 122.826 121.223 0.192 0.000 2.517 224 L HA -0.133 4.207 4.340 0.000 0.000 0.294 224 L C -0.077 176.827 176.870 0.057 0.000 1.264 224 L CA 0.550 55.443 54.840 0.088 0.000 0.839 224 L CB 0.070 42.167 42.059 0.063 0.000 1.098 224 L HN 0.356 nan 8.230 nan 0.000 0.525 225 N N 0.009 118.728 118.700 0.031 0.000 2.829 225 N HA 0.508 5.248 4.740 0.000 0.000 0.198 225 N C -0.590 174.929 175.510 0.015 0.000 1.697 225 N CA -0.364 52.698 53.050 0.019 0.000 1.137 225 N CB 0.334 38.824 38.487 0.005 0.000 2.368 225 N HN 0.464 nan 8.380 nan 0.000 0.325 226 I N 0.107 120.682 120.570 0.007 0.000 8.641 226 I HA -0.333 3.837 4.170 0.000 0.000 0.126 226 I C 0.282 176.407 176.117 0.014 0.000 1.749 226 I CA 0.339 61.645 61.300 0.010 0.000 2.183 226 I CB -0.324 37.692 38.000 0.026 0.000 3.671 226 I HN 0.602 nan 8.210 nan 0.000 0.212 227 R N 2.131 122.640 120.500 0.015 0.000 2.905 227 R HA 0.314 4.654 4.340 0.000 0.000 0.273 227 R C -0.625 175.685 176.300 0.017 0.000 1.033 227 R CA 0.617 56.726 56.100 0.014 0.000 1.182 227 R CB 0.549 30.857 30.300 0.014 0.000 1.097 227 R HN 0.567 nan 8.270 nan 0.000 0.504 228 S N 0.156 115.865 115.700 0.014 0.000 2.566 228 S HA 0.803 5.273 4.470 0.000 0.000 0.298 228 S C -0.711 173.898 174.600 0.014 0.000 1.083 228 S CA -0.366 57.842 58.200 0.014 0.000 0.978 228 S CB 1.850 65.057 63.200 0.012 0.000 1.073 228 S HN 1.042 nan 8.310 nan 0.000 0.491 229 G N 0.300 109.109 108.800 0.015 0.000 3.039 229 G HA2 0.257 4.217 3.960 0.000 0.000 0.686 229 G HA3 0.257 4.217 3.960 0.000 0.000 0.686 229 G C 0.407 175.319 174.900 0.020 0.000 1.066 229 G CA -0.428 44.683 45.100 0.017 0.000 0.774 229 G HN 1.503 nan 8.290 nan 0.000 0.591 230 A N 1.821 124.657 122.820 0.026 0.000 2.330 230 A HA 0.398 4.718 4.320 0.000 0.000 0.207 230 A C 3.056 180.661 177.584 0.035 0.000 1.261 230 A CA 2.089 54.147 52.037 0.035 0.000 0.753 230 A CB -1.053 17.978 19.000 0.051 0.000 0.754 230 A HN 2.947 nan 8.150 nan 0.000 0.512 231 G N -0.543 108.270 108.800 0.022 0.000 2.767 231 G HA2 -0.395 3.565 3.960 0.000 0.000 0.360 231 G HA3 -0.395 3.565 3.960 0.000 0.000 0.360 231 G C 0.643 175.560 174.900 0.029 0.000 1.050 231 G CA 1.350 46.460 45.100 0.017 0.000 0.914 231 G HN 0.878 nan 8.290 nan 0.000 0.805 232 T N 1.411 115.987 114.554 0.037 0.000 2.767 232 T HA 0.608 4.958 4.350 0.000 0.000 0.284 232 T C 0.115 174.898 174.700 0.139 0.000 0.973 232 T CA 0.049 62.190 62.100 0.070 0.000 0.996 232 T CB 1.586 70.494 68.868 0.067 0.000 0.927 232 T HN 0.494 nan 8.240 nan 0.000 0.456 233 S N 1.899 117.663 115.700 0.106 0.000 2.646 233 S HA 0.478 4.948 4.470 0.000 0.000 0.276 233 S C 0.379 174.996 174.600 0.029 0.000 1.222 233 S CA -0.753 57.509 58.200 0.103 0.000 1.014 233 S CB 1.390 64.623 63.200 0.055 0.000 0.991 233 S HN 0.682 nan 8.310 nan 0.000 0.533 234 S N 1.442 117.075 115.700 -0.112 0.000 2.489 234 S HA 0.451 4.921 4.470 0.000 0.000 0.277 234 S C 0.165 174.679 174.600 -0.144 0.000 1.230 234 S CA -0.902 57.112 58.200 -0.310 0.000 1.053 234 S CB 0.145 62.936 63.200 -0.683 0.000 0.955 234 S HN 0.825 nan 8.310 nan 0.000 0.488 235 A N 6.368 129.129 122.820 -0.099 0.000 2.618 235 A HA 0.203 4.523 4.320 0.000 0.000 0.293 235 A C 0.600 178.164 177.584 -0.032 0.000 1.413 235 A CA -0.115 51.896 52.037 -0.042 0.000 1.074 235 A CB -0.722 18.266 19.000 -0.020 0.000 1.087 235 A HN 0.911 nan 8.150 nan 0.000 0.553 236 K N 0.974 121.363 120.400 -0.018 0.000 2.538 236 K HA -0.067 4.253 4.320 0.000 0.000 0.264 236 K C 0.671 177.299 176.600 0.047 0.000 1.010 236 K CA 0.798 57.093 56.287 0.013 0.000 1.107 236 K CB 0.076 32.594 32.500 0.029 0.000 0.780 236 K HN 0.801 nan 8.250 nan 0.000 0.466 237 A N 3.720 126.596 122.820 0.093 0.000 2.451 237 A HA 0.130 4.450 4.320 0.000 0.000 0.266 237 A C 0.126 177.809 177.584 0.166 0.000 1.119 237 A CA -0.099 52.053 52.037 0.191 0.000 0.786 237 A CB 0.164 19.388 19.000 0.374 0.000 1.061 237 A HN 0.598 nan 8.150 nan 0.000 0.503 238 T N 2.302 116.942 114.554 0.144 0.000 2.909 238 T HA 0.367 4.717 4.350 0.000 0.000 0.286 238 T C -0.347 174.404 174.700 0.085 0.000 1.002 238 T CA 0.156 62.319 62.100 0.105 0.000 1.074 238 T CB 0.600 69.517 68.868 0.081 0.000 0.984 238 T HN 0.503 nan 8.240 nan 0.000 0.495 239 Y N 1.437 121.694 120.300 -0.072 0.000 2.308 239 Y HA 0.335 4.885 4.550 0.000 0.000 0.329 239 Y C 0.080 176.001 175.900 0.035 0.000 1.111 239 Y CA -0.882 57.117 58.100 -0.169 0.000 1.179 239 Y CB 0.787 39.130 38.460 -0.194 0.000 1.201 239 Y HN 0.820 nan 8.280 nan 0.000 0.483 240 W N 4.273 125.650 121.300 0.129 0.000 3.185 240 W HA 0.345 5.005 4.660 0.000 0.000 0.269 240 W C 0.706 177.419 176.519 0.325 0.000 0.966 240 W CA 1.265 58.711 57.345 0.169 0.000 2.064 240 W CB -0.347 29.134 29.460 0.034 0.000 1.203 240 W HN 0.765 nan 8.180 nan 0.000 0.555 241 G N 1.191 110.065 108.800 0.124 0.000 2.580 241 G HA2 0.145 4.105 3.960 0.000 0.000 0.204 241 G HA3 0.145 4.105 3.960 0.000 0.000 0.204 241 G C 0.003 174.495 174.900 -0.680 0.000 1.107 241 G CA -0.128 44.972 45.100 0.001 0.000 0.881 241 G HN 0.693 nan 8.290 nan 0.000 0.497 242 G N -0.829 107.265 108.800 -1.176 0.000 2.437 242 G HA2 0.658 4.618 3.960 0.000 0.000 0.319 242 G HA3 0.658 4.618 3.960 0.000 0.000 0.319 242 G C -0.507 173.967 174.900 -0.710 0.000 1.158 242 G CA -0.431 43.711 45.100 -1.596 0.000 0.899 242 G HN 0.337 nan 8.290 nan 0.000 0.502 243 E N 0.179 120.074 120.200 -0.509 0.000 2.165 243 E HA 0.443 4.793 4.350 0.000 0.000 0.266 243 E C -0.843 175.650 176.600 -0.178 0.000 0.889 243 E CA -0.425 55.820 56.400 -0.258 0.000 0.756 243 E CB 1.433 31.044 29.700 -0.148 0.000 1.131 243 E HN 0.295 nan 8.360 nan 0.000 0.411 244 I N 4.459 124.944 120.570 -0.141 0.000 2.439 244 I HA 0.383 4.553 4.170 0.000 0.000 0.283 244 I C -0.463 175.602 176.117 -0.086 0.000 1.023 244 I CA -0.613 60.646 61.300 -0.068 0.000 1.100 244 I CB 1.530 39.519 38.000 -0.018 0.000 1.238 244 I HN 0.274 nan 8.210 nan 0.000 0.445 245 R N 4.567 125.018 120.500 -0.082 0.000 2.437 245 R HA 0.359 4.699 4.340 0.000 0.000 0.310 245 R C -0.394 175.872 176.300 -0.056 0.000 0.955 245 R CA -0.597 55.439 56.100 -0.107 0.000 0.851 245 R CB 2.146 32.336 30.300 -0.184 0.000 1.161 245 R HN 0.494 nan 8.270 nan 0.000 0.446 246 E N 3.274 123.445 120.200 -0.048 0.000 2.751 246 E HA 0.029 4.379 4.350 0.000 0.000 0.219 246 E C -0.888 175.705 176.600 -0.012 0.000 1.060 246 E CA -0.696 55.696 56.400 -0.014 0.000 0.893 246 E CB 0.791 30.493 29.700 0.003 0.000 1.300 246 E HN 0.329 nan 8.360 nan 0.000 0.433 247 Q N 2.567 122.359 119.800 -0.012 0.000 2.283 247 Q HA -0.130 4.210 4.340 0.000 0.000 0.301 247 Q C -0.176 175.837 176.000 0.021 0.000 1.063 247 Q CA 1.223 57.026 55.803 -0.000 0.000 0.952 247 Q CB 0.125 28.865 28.738 0.004 0.000 1.166 247 Q HN 0.714 nan 8.270 nan 0.000 0.381 248 N N 2.018 120.740 118.700 0.036 0.000 2.261 248 N HA 0.169 4.909 4.740 0.000 0.000 0.241 248 N C 0.672 176.232 175.510 0.083 0.000 1.374 248 N CA -0.025 53.061 53.050 0.059 0.000 0.802 248 N CB 0.215 38.742 38.487 0.068 0.000 1.339 248 N HN 0.740 nan 8.380 nan 0.000 0.498 249 G N 1.387 110.229 108.800 0.070 0.000 2.216 249 G HA2 -0.394 3.566 3.960 0.000 0.000 0.269 249 G HA3 -0.394 3.566 3.960 0.000 0.000 0.269 249 G C 0.019 174.979 174.900 0.100 0.000 0.981 249 G CA 1.086 46.226 45.100 0.068 0.000 0.658 249 G HN 0.753 nan 8.290 nan 0.000 0.539 250 H N 1.727 120.812 119.070 0.026 0.000 2.955 250 H HA 0.345 4.901 4.556 0.000 0.000 0.290 250 H C 2.018 177.372 175.328 0.043 0.000 1.047 250 H CA 0.721 56.790 56.048 0.035 0.000 1.484 250 H CB 0.650 30.436 29.762 0.040 0.000 1.501 250 H HN 0.332 nan 8.280 nan 0.000 0.521 251 S N 4.721 120.518 115.700 0.162 0.000 2.421 251 S HA -0.185 4.285 4.470 0.000 0.000 0.239 251 S C 1.002 175.733 174.600 0.219 0.000 1.054 251 S CA 0.962 59.251 58.200 0.149 0.000 1.035 251 S CB -0.246 62.984 63.200 0.052 0.000 0.840 251 S HN 0.538 nan 8.310 nan 0.000 0.475 252 L N 2.373 123.835 121.223 0.399 0.000 2.265 252 L HA 0.482 4.822 4.340 0.000 0.000 0.289 252 L C -0.691 176.271 176.870 0.152 0.000 1.033 252 L CA -0.848 54.130 54.840 0.230 0.000 0.814 252 L CB 1.613 43.815 42.059 0.238 0.000 1.203 252 L HN -0.028 nan 8.230 nan 0.000 0.423 253 V N 3.617 123.580 119.914 0.081 0.000 2.415 253 V HA 0.116 4.236 4.120 0.000 0.000 0.267 253 V C 0.559 176.664 176.094 0.019 0.000 1.042 253 V CA -0.219 62.109 62.300 0.046 0.000 1.000 253 V CB -0.085 31.748 31.823 0.017 0.000 1.015 253 V HN 0.594 nan 8.190 nan 0.000 0.478 254 H N 2.945 121.970 119.070 -0.075 0.000 2.508 254 H HA 0.796 5.353 4.556 0.000 0.000 0.358 254 H C 0.094 175.300 175.328 -0.203 0.000 1.212 254 H CA 0.064 56.075 56.048 -0.063 0.000 1.356 254 H CB 2.034 31.770 29.762 -0.044 0.000 1.525 254 H HN 0.759 nan 8.280 nan 0.000 0.578 255 A N 0.351 122.982 122.820 -0.316 0.000 2.590 255 A HA 0.594 4.914 4.320 0.000 0.000 0.296 255 A C -1.736 175.416 177.584 -0.720 0.000 1.050 255 A CA -0.010 51.784 52.037 -0.405 0.000 0.697 255 A CB 1.232 20.127 19.000 -0.173 0.000 1.277 255 A HN 0.768 nan 8.150 nan 0.000 0.411 256 A N 0.686 123.131 122.820 -0.625 0.000 2.437 256 A HA 0.703 5.023 4.320 0.000 0.000 0.293 256 A C -1.440 175.828 177.584 -0.526 0.000 1.038 256 A CA -0.407 51.228 52.037 -0.671 0.000 0.708 256 A CB 1.459 19.999 19.000 -0.766 0.000 1.251 256 A HN 1.718 nan 8.150 nan 0.000 0.409 257 V N 3.479 122.958 119.914 -0.725 0.000 2.443 257 V HA 0.674 4.794 4.120 0.000 0.000 0.293 257 V C 0.086 176.002 176.094 -0.296 0.000 1.021 257 V CA -0.236 61.768 62.300 -0.494 0.000 0.848 257 V CB 1.164 32.704 31.823 -0.473 0.000 0.998 257 V HN 1.453 nan 8.190 nan 0.000 0.424 258 V N 2.649 122.521 119.914 -0.069 0.000 3.156 258 V HA 0.933 5.053 4.120 0.000 0.000 0.310 258 V C -0.494 175.618 176.094 0.029 0.000 1.234 258 V CA -0.387 62.001 62.300 0.146 0.000 1.065 258 V CB 2.646 34.599 31.823 0.218 0.000 1.088 258 V HN 0.701 nan 8.190 nan 0.000 0.451 259 T N 0.438 115.049 114.554 0.095 0.000 2.868 259 T HA 0.402 4.752 4.350 0.000 0.000 0.306 259 T C -0.816 173.992 174.700 0.179 0.000 1.224 259 T CA -0.340 61.789 62.100 0.048 0.000 1.012 259 T CB 1.762 70.478 68.868 -0.252 0.000 1.221 259 T HN 1.153 nan 8.240 nan 0.000 0.499 260 E N 0.370 120.776 120.200 0.343 0.000 2.604 260 E HA 0.246 4.596 4.350 0.000 0.000 0.267 260 E C 0.536 177.153 176.600 0.029 0.000 0.970 260 E CA 0.391 56.937 56.400 0.244 0.000 0.956 260 E CB 0.175 30.012 29.700 0.229 0.000 0.939 260 E HN 0.723 nan 8.360 nan 0.000 0.465 261 G N 2.237 110.993 108.800 -0.074 0.000 3.135 261 G HA2 0.658 4.618 3.960 0.000 0.000 0.159 261 G HA3 0.658 4.618 3.960 0.000 0.000 0.159 261 G C -1.128 173.618 174.900 -0.257 0.000 1.244 261 G CA -0.147 44.725 45.100 -0.380 0.000 0.965 261 G HN 0.728 nan 8.290 nan 0.000 0.599 262 A N -0.928 121.702 122.820 -0.317 0.000 2.312 262 A HA 0.808 5.128 4.320 0.000 0.000 0.326 262 A C 0.506 178.087 177.584 -0.004 0.000 1.172 262 A CA 0.283 52.319 52.037 -0.002 0.000 0.821 262 A CB 0.870 19.998 19.000 0.213 0.000 1.166 262 A HN 1.575 nan 8.150 nan 0.000 0.493 263 A N 1.266 124.114 122.820 0.047 0.000 2.267 263 A HA 0.564 4.885 4.320 0.000 0.000 0.271 263 A C 0.350 177.966 177.584 0.053 0.000 1.131 263 A CA -0.287 51.785 52.037 0.059 0.000 0.818 263 A CB -0.160 18.888 19.000 0.081 0.000 1.118 263 A HN 1.118 nan 8.150 nan 0.000 0.501 264 V N 0.190 120.143 119.914 0.064 0.000 2.715 264 V HA 0.441 4.561 4.120 0.000 0.000 0.299 264 V C 1.747 177.873 176.094 0.053 0.000 1.054 264 V CA 1.277 63.612 62.300 0.058 0.000 1.077 264 V CB 0.177 32.045 31.823 0.075 0.000 0.972 264 V HN 1.901 nan 8.190 nan 0.000 0.484 265 G N 3.685 112.511 108.800 0.044 0.000 2.353 265 G HA2 -0.316 3.644 3.960 0.000 0.000 0.258 265 G HA3 -0.316 3.644 3.960 0.000 0.000 0.258 265 G C 0.588 175.508 174.900 0.033 0.000 1.013 265 G CA 0.540 45.660 45.100 0.034 0.000 0.622 265 G HN 1.430 nan 8.290 nan 0.000 0.535 266 S N 0.783 116.509 115.700 0.044 0.000 2.537 266 S HA 0.600 5.071 4.470 0.000 0.000 0.286 266 S C 1.761 176.386 174.600 0.042 0.000 1.299 266 S CA 0.591 58.817 58.200 0.044 0.000 1.067 266 S CB 1.580 64.815 63.200 0.059 0.000 0.864 266 S HN 1.837 nan 8.310 nan 0.000 0.494 267 A N 2.677 125.512 122.820 0.025 0.000 1.940 267 A HA -0.235 4.085 4.320 0.000 0.000 0.221 267 A C 2.013 179.607 177.584 0.017 0.000 1.190 267 A CA 1.990 54.034 52.037 0.011 0.000 0.647 267 A CB -1.211 17.788 19.000 -0.002 0.000 0.821 267 A HN 1.020 nan 8.150 nan 0.000 0.457 268 E N -0.435 119.786 120.200 0.035 0.000 2.448 268 E HA -0.096 4.254 4.350 0.000 0.000 0.203 268 E C 1.799 178.489 176.600 0.150 0.000 1.046 268 E CA 0.653 57.084 56.400 0.052 0.000 0.871 268 E CB -0.220 29.541 29.700 0.101 0.000 0.790 268 E HN 0.655 nan 8.360 nan 0.000 0.545 269 A N 1.350 124.259 122.820 0.148 0.000 1.831 269 A HA -0.155 4.166 4.320 0.000 0.000 0.213 269 A C 1.845 179.526 177.584 0.162 0.000 1.223 269 A CA 1.017 53.180 52.037 0.210 0.000 0.604 269 A CB -0.570 18.498 19.000 0.115 0.000 0.878 269 A HN 0.259 nan 8.150 nan 0.000 0.450 270 N N 0.825 119.570 118.700 0.074 0.000 2.139 270 N HA -0.322 4.418 4.740 0.000 0.000 0.199 270 N C 1.849 177.378 175.510 0.032 0.000 1.003 270 N CA 1.958 55.035 53.050 0.044 0.000 0.892 270 N CB -0.691 37.798 38.487 0.004 0.000 1.039 270 N HN 0.529 nan 8.380 nan 0.000 0.461 271 A N 0.847 123.645 122.820 -0.038 0.000 1.859 271 A HA -0.153 4.167 4.320 0.000 0.000 0.217 271 A C 2.190 179.678 177.584 -0.160 0.000 1.198 271 A CA 1.544 53.486 52.037 -0.158 0.000 0.629 271 A CB -1.163 17.641 19.000 -0.327 0.000 0.830 271 A HN 0.244 nan 8.150 nan 0.000 0.446 272 F N 0.803 120.705 119.950 -0.079 0.000 2.069 272 F HA -0.214 4.313 4.527 0.000 0.000 0.298 272 F C 2.907 178.778 175.800 0.119 0.000 1.113 272 F CA 1.740 59.685 58.000 -0.091 0.000 1.214 272 F CB -0.702 38.189 39.000 -0.182 0.000 0.978 272 F HN 0.150 nan 8.300 nan 0.000 0.474 273 S N 0.075 115.953 115.700 0.296 0.000 2.399 273 S HA -0.229 4.241 4.470 0.000 0.000 0.235 273 S C 2.165 176.860 174.600 0.159 0.000 1.063 273 S CA 1.595 59.896 58.200 0.169 0.000 1.070 273 S CB -0.784 62.502 63.200 0.142 0.000 0.904 273 S HN 0.167 nan 8.310 nan 0.000 0.456 274 V N 1.298 121.313 119.914 0.169 0.000 2.379 274 V HA -0.053 4.067 4.120 0.000 0.000 0.245 274 V C 2.131 178.321 176.094 0.161 0.000 1.044 274 V CA 1.372 63.779 62.300 0.178 0.000 1.036 274 V CB -0.591 31.285 31.823 0.090 0.000 0.664 274 V HN 0.404 nan 8.190 nan 0.000 0.453 275 L N 0.144 121.450 121.223 0.138 0.000 2.265 275 L HA -0.155 4.185 4.340 0.000 0.000 0.215 275 L C 2.242 179.273 176.870 0.268 0.000 1.117 275 L CA 1.883 56.825 54.840 0.169 0.000 0.782 275 L CB -0.854 41.278 42.059 0.122 0.000 0.914 275 L HN 0.426 nan 8.230 nan 0.000 0.441 276 Q N -1.207 118.753 119.800 0.268 0.000 1.917 276 Q HA -0.233 4.107 4.340 0.000 0.000 0.205 276 Q C 2.155 178.174 176.000 0.033 0.000 0.988 276 Q CA 1.784 57.651 55.803 0.107 0.000 0.851 276 Q CB -0.291 28.402 28.738 -0.075 0.000 0.916 276 Q HN 0.590 nan 8.270 nan 0.000 0.424 277 H N -0.490 118.651 119.070 0.117 0.000 2.431 277 H HA -0.124 4.432 4.556 0.000 0.000 0.297 277 H C 2.166 177.540 175.328 0.077 0.000 1.115 277 H CA 1.544 57.643 56.048 0.085 0.000 1.277 277 H CB -0.215 29.590 29.762 0.072 0.000 1.372 277 H HN 0.175 nan 8.280 nan 0.000 0.516 278 V N 0.848 120.877 119.914 0.191 0.000 2.626 278 V HA -0.178 3.942 4.120 0.000 0.000 0.252 278 V C 2.471 178.628 176.094 0.104 0.000 1.067 278 V CA 1.132 63.508 62.300 0.127 0.000 1.081 278 V CB -0.362 31.521 31.823 0.101 0.000 0.686 278 V HN 0.237 nan 8.190 nan 0.000 0.468 279 L N -0.084 121.204 121.223 0.108 0.000 2.529 279 L HA 0.469 4.809 4.340 0.000 0.000 0.223 279 L C 0.994 177.923 176.870 0.098 0.000 1.113 279 L CA 0.761 55.651 54.840 0.083 0.000 0.861 279 L CB -0.032 42.067 42.059 0.067 0.000 1.012 279 L HN 0.470 nan 8.230 nan 0.000 0.461 280 G N 0.548 109.419 108.800 0.119 0.000 3.434 280 G HA2 0.160 4.120 3.960 0.000 0.000 0.686 280 G HA3 0.160 4.120 3.960 0.000 0.000 0.686 280 G C -0.562 174.413 174.900 0.126 0.000 1.099 280 G CA -0.501 44.685 45.100 0.145 0.000 0.931 280 G HN 0.252 nan 8.290 nan 0.000 0.520 281 A N 2.017 124.924 122.820 0.144 0.000 2.893 281 A HA 0.935 5.255 4.320 0.000 0.000 0.333 281 A C 1.147 178.800 177.584 0.114 0.000 1.152 281 A CA 0.739 52.838 52.037 0.104 0.000 0.782 281 A CB 0.385 19.413 19.000 0.047 0.000 1.108 281 A HN 2.833 nan 8.150 nan 0.000 0.469 282 G N 3.315 112.175 108.800 0.099 0.000 2.694 282 G HA2 -0.080 3.880 3.960 0.000 0.000 0.247 282 G HA3 -0.080 3.880 3.960 0.000 0.000 0.247 282 G C -1.532 173.423 174.900 0.091 0.000 0.989 282 G CA -0.454 44.695 45.100 0.082 0.000 1.252 282 G HN 0.725 nan 8.290 nan 0.000 0.483 283 P HA -0.107 nan 4.420 nan 0.000 0.273 283 P C 1.126 178.451 177.300 0.042 0.000 1.177 283 P CA 0.388 63.532 63.100 0.074 0.000 0.765 283 P CB 0.360 32.106 31.700 0.076 0.000 0.780 284 L N 0.675 121.911 121.223 0.021 0.000 2.766 284 L HA 0.319 4.659 4.340 0.000 0.000 0.242 284 L C 0.875 177.745 176.870 -0.000 0.000 1.136 284 L CA -0.004 54.843 54.840 0.012 0.000 0.933 284 L CB -0.263 41.801 42.059 0.009 0.000 1.241 284 L HN 0.327 nan 8.230 nan 0.000 0.522 285 I N -2.275 118.290 120.570 -0.008 0.000 2.478 285 I HA 0.374 4.544 4.170 0.000 0.000 0.287 285 I C -0.177 175.931 176.117 -0.015 0.000 1.042 285 I CA -0.855 60.435 61.300 -0.016 0.000 1.067 285 I CB 1.751 39.734 38.000 -0.028 0.000 1.233 285 I HN -0.044 nan 8.210 nan 0.000 0.431 286 K N 6.562 126.956 120.400 -0.010 0.000 2.440 286 K HA 0.050 4.370 4.320 0.000 0.000 0.275 286 K C 0.269 176.860 176.600 -0.015 0.000 1.082 286 K CA 0.515 56.797 56.287 -0.009 0.000 1.135 286 K CB 0.202 32.699 32.500 -0.006 0.000 0.864 286 K HN 0.811 nan 8.250 nan 0.000 0.479 287 R N 0.957 121.449 120.500 -0.014 0.000 3.951 287 R HA -0.177 4.163 4.340 0.000 0.000 0.352 287 R C 0.776 177.054 176.300 -0.038 0.000 1.178 287 R CA 0.489 56.577 56.100 -0.021 0.000 0.949 287 R CB -2.349 27.940 30.300 -0.018 0.000 1.452 287 R HN 0.908 nan 8.270 nan 0.000 0.540 288 G N -0.266 108.506 108.800 -0.048 0.000 2.418 288 G HA2 0.133 4.093 3.960 0.000 0.000 0.276 288 G HA3 0.133 4.093 3.960 0.000 0.000 0.276 288 G C 0.647 175.456 174.900 -0.152 0.000 1.442 288 G CA 0.567 45.616 45.100 -0.085 0.000 1.066 288 G HN 0.188 nan 8.290 nan 0.000 0.553 289 S N -2.515 113.044 115.700 -0.234 0.000 2.820 289 S HA 0.229 4.699 4.470 0.000 0.000 0.265 289 S C 0.491 174.750 174.600 -0.569 0.000 1.043 289 S CA 0.948 58.910 58.200 -0.398 0.000 1.245 289 S CB -0.184 62.878 63.200 -0.229 0.000 1.187 289 S HN 1.091 nan 8.310 nan 0.000 0.673 290 S N 1.256 116.737 115.700 -0.365 0.000 3.755 290 S HA -0.118 4.352 4.470 0.000 0.000 0.308 290 S C 0.878 175.345 174.600 -0.221 0.000 0.816 290 S CA 0.532 58.577 58.200 -0.258 0.000 1.342 290 S CB -1.015 62.053 63.200 -0.220 0.000 1.606 290 S HN 0.496 nan 8.310 nan 0.000 0.476 291 V N 2.469 122.310 119.914 -0.122 0.000 2.878 291 V HA -0.071 4.049 4.120 0.000 0.000 0.250 291 V C 2.179 178.257 176.094 -0.026 0.000 1.075 291 V CA 1.736 63.991 62.300 -0.074 0.000 1.096 291 V CB -0.514 31.276 31.823 -0.055 0.000 0.724 291 V HN 0.836 nan 8.190 nan 0.000 0.467 292 T N -0.294 114.251 114.554 -0.015 0.000 3.155 292 T HA -0.064 4.286 4.350 0.000 0.000 0.264 292 T C 1.090 175.818 174.700 0.046 0.000 1.160 292 T CA 0.952 63.062 62.100 0.016 0.000 1.075 292 T CB -0.151 68.728 68.868 0.019 0.000 0.921 292 T HN 0.351 nan 8.240 nan 0.000 0.533 293 S N 1.547 117.279 115.700 0.053 0.000 2.464 293 S HA 0.206 4.676 4.470 0.000 0.000 0.313 293 S C 1.414 176.081 174.600 0.113 0.000 1.078 293 S CA -0.849 57.419 58.200 0.113 0.000 1.096 293 S CB 0.075 63.395 63.200 0.200 0.000 1.032 293 S HN 0.104 nan 8.310 nan 0.000 0.498 294 K N 3.140 123.590 120.400 0.083 0.000 2.001 294 K HA -0.141 4.179 4.320 0.000 0.000 0.214 294 K C 1.811 178.453 176.600 0.071 0.000 1.050 294 K CA 1.103 57.426 56.287 0.060 0.000 0.934 294 K CB -0.767 31.758 32.500 0.041 0.000 0.718 294 K HN 0.561 nan 8.250 nan 0.000 0.443 295 L N 0.741 122.005 121.223 0.067 0.000 1.963 295 L HA -0.261 4.079 4.340 0.000 0.000 0.220 295 L C 2.385 179.330 176.870 0.125 0.000 1.076 295 L CA 1.794 56.657 54.840 0.038 0.000 0.772 295 L CB -1.066 41.002 42.059 0.015 0.000 0.892 295 L HN 0.173 nan 8.230 nan 0.000 0.435 296 Y N 0.297 120.640 120.300 0.071 0.000 1.940 296 Y HA -0.398 4.152 4.550 0.000 0.000 0.250 296 Y C 2.782 178.777 175.900 0.159 0.000 1.132 296 Y CA 2.374 60.570 58.100 0.159 0.000 1.079 296 Y CB -0.949 37.575 38.460 0.107 0.000 0.940 296 Y HN 0.363 nan 8.280 nan 0.000 0.490 297 Q N -0.298 119.723 119.800 0.368 0.000 2.103 297 Q HA -0.267 4.073 4.340 0.000 0.000 0.213 297 Q C 2.491 178.580 176.000 0.148 0.000 1.008 297 Q CA 1.857 57.776 55.803 0.194 0.000 0.879 297 Q CB -1.501 27.285 28.738 0.080 0.000 0.946 297 Q HN 0.719 nan 8.270 nan 0.000 0.413 298 G N 0.421 109.275 108.800 0.091 0.000 2.513 298 G HA2 -0.266 3.694 3.960 0.000 0.000 0.219 298 G HA3 -0.266 3.694 3.960 0.000 0.000 0.219 298 G C 1.642 176.518 174.900 -0.040 0.000 1.160 298 G CA 1.612 46.719 45.100 0.012 0.000 0.767 298 G HN 0.318 nan 8.290 nan 0.000 0.571 299 V N 1.559 121.432 119.914 -0.069 0.000 2.343 299 V HA -0.112 4.008 4.120 0.000 0.000 0.247 299 V C 3.332 179.209 176.094 -0.362 0.000 1.051 299 V CA 1.966 64.085 62.300 -0.302 0.000 1.036 299 V CB -1.055 30.444 31.823 -0.541 0.000 0.654 299 V HN 0.515 nan 8.190 nan 0.000 0.451 300 A N 0.225 123.017 122.820 -0.047 0.000 1.917 300 A HA -0.282 4.038 4.320 0.000 0.000 0.219 300 A C 2.221 179.810 177.584 0.008 0.000 1.182 300 A CA 2.130 54.244 52.037 0.128 0.000 0.633 300 A CB -0.537 18.690 19.000 0.379 0.000 0.819 300 A HN 0.580 nan 8.150 nan 0.000 0.448 301 K N -0.564 119.834 120.400 -0.002 0.000 2.442 301 K HA -0.015 4.305 4.320 0.000 0.000 0.199 301 K C 1.772 178.338 176.600 -0.056 0.000 1.044 301 K CA 0.868 57.143 56.287 -0.020 0.000 0.941 301 K CB -0.198 32.294 32.500 -0.014 0.000 0.759 301 K HN 0.516 nan 8.250 nan 0.000 0.472 302 A N 0.368 123.124 122.820 -0.108 0.000 1.984 302 A HA 0.038 4.359 4.320 0.000 0.000 0.203 302 A C 1.131 178.621 177.584 -0.157 0.000 1.292 302 A CA 0.300 52.264 52.037 -0.122 0.000 0.782 302 A CB 0.416 19.334 19.000 -0.137 0.000 0.924 302 A HN 0.160 nan 8.150 nan 0.000 0.475 303 T N -0.281 114.134 114.554 -0.233 0.000 2.875 303 T HA 0.406 4.756 4.350 0.000 0.000 0.284 303 T C 1.378 175.954 174.700 -0.208 0.000 0.995 303 T CA 0.397 62.324 62.100 -0.289 0.000 1.060 303 T CB 1.294 69.944 68.868 -0.364 0.000 0.967 303 T HN 0.427 nan 8.240 nan 0.000 0.476 304 T N 2.052 116.431 114.554 -0.292 0.000 2.939 304 T HA 0.160 4.510 4.350 0.000 0.000 0.254 304 T C 0.933 175.596 174.700 -0.063 0.000 1.041 304 T CA 0.106 62.119 62.100 -0.145 0.000 1.142 304 T CB 0.050 68.840 68.868 -0.130 0.000 0.874 304 T HN 0.476 nan 8.240 nan 0.000 0.452 305 Q N 1.964 121.688 119.800 -0.126 0.000 2.414 305 Q HA 0.420 4.761 4.340 0.000 0.000 0.206 305 Q C -2.337 173.773 176.000 0.184 0.000 1.058 305 Q CA -1.943 53.902 55.803 0.069 0.000 1.025 305 Q CB -0.194 28.670 28.738 0.210 0.000 1.196 305 Q HN 0.247 nan 8.270 nan 0.000 0.586 306 P HA 0.102 nan 4.420 nan 0.000 0.270 306 P C -0.839 176.623 177.300 0.270 0.000 1.223 306 P CA 0.271 63.463 63.100 0.154 0.000 0.785 306 P CB 0.343 32.085 31.700 0.069 0.000 0.923 307 F N -1.854 118.093 119.950 -0.005 0.000 3.708 307 F HA 0.656 5.183 4.527 0.000 0.000 0.323 307 F C -2.290 173.433 175.800 -0.130 0.000 1.006 307 F CA -0.923 57.043 58.000 -0.056 0.000 0.809 307 F CB 0.801 39.765 39.000 -0.061 0.000 1.652 307 F HN 0.296 nan 8.300 nan 0.000 0.461 308 D N 0.373 120.739 120.400 -0.056 0.000 2.738 308 D HA 0.655 5.295 4.640 0.000 0.000 0.229 308 D C -1.858 174.426 176.300 -0.027 0.000 1.200 308 D CA 0.314 54.118 54.000 -0.327 0.000 0.746 308 D CB 2.074 42.700 40.800 -0.291 0.000 1.597 308 D HN 1.325 nan 8.370 nan 0.000 0.471 309 A N 1.502 124.234 122.820 -0.148 0.000 2.517 309 A HA 0.779 5.099 4.320 0.000 0.000 0.297 309 A C -1.094 176.480 177.584 -0.018 0.000 1.050 309 A CA -0.495 51.547 52.037 0.010 0.000 0.694 309 A CB 1.776 20.805 19.000 0.048 0.000 1.277 309 A HN 0.386 nan 8.150 nan 0.000 0.400 310 S N -0.312 115.433 115.700 0.075 0.000 2.732 310 S HA 0.835 5.305 4.470 0.000 0.000 0.293 310 S C -0.221 174.448 174.600 0.115 0.000 1.159 310 S CA -0.052 58.191 58.200 0.070 0.000 0.847 310 S CB 1.819 65.039 63.200 0.032 0.000 1.169 310 S HN 1.866 nan 8.310 nan 0.000 0.501 311 A N 1.293 124.145 122.820 0.053 0.000 2.310 311 A HA 0.624 4.945 4.320 0.000 0.000 0.300 311 A C -0.834 176.714 177.584 -0.059 0.000 1.269 311 A CA -0.181 51.835 52.037 -0.035 0.000 0.909 311 A CB -0.572 18.378 19.000 -0.083 0.000 1.144 311 A HN 0.559 nan 8.150 nan 0.000 0.540 312 F N 3.299 123.086 119.950 -0.272 0.000 2.396 312 F HA 0.562 5.089 4.527 0.000 0.000 0.343 312 F C 0.040 175.573 175.800 -0.444 0.000 1.104 312 F CA -0.594 57.257 58.000 -0.248 0.000 1.161 312 F CB 1.029 39.952 39.000 -0.129 0.000 1.146 312 F HN 0.621 nan 8.300 nan 0.000 0.522 313 N N 4.435 122.611 118.700 -0.874 0.000 2.537 313 N HA 0.514 5.255 4.740 0.000 0.000 0.281 313 N C -2.342 172.761 175.510 -0.678 0.000 1.097 313 N CA -0.431 52.220 53.050 -0.665 0.000 0.964 313 N CB 1.603 39.949 38.487 -0.234 0.000 1.588 313 N HN 0.306 nan 8.380 nan 0.000 0.511 314 V N 2.730 122.243 119.914 -0.667 0.000 2.735 314 V HA 0.610 4.730 4.120 0.000 0.000 0.310 314 V C -0.838 174.953 176.094 -0.506 0.000 1.061 314 V CA -0.951 60.984 62.300 -0.608 0.000 0.913 314 V CB 2.052 33.431 31.823 -0.741 0.000 1.005 314 V HN 0.672 nan 8.190 nan 0.000 0.428 315 N N 3.290 121.720 118.700 -0.449 0.000 2.479 315 N HA 0.523 5.263 4.740 0.000 0.000 0.261 315 N C -1.349 174.039 175.510 -0.203 0.000 0.979 315 N CA -0.248 52.645 53.050 -0.260 0.000 0.930 315 N CB 1.704 40.136 38.487 -0.092 0.000 1.172 315 N HN 0.658 nan 8.380 nan 0.000 0.499 316 Y N -0.229 120.093 120.300 0.036 0.000 2.587 316 Y HA 0.132 4.682 4.550 0.000 0.000 0.337 316 Y C 1.987 177.920 175.900 0.054 0.000 1.065 316 Y CA -0.968 57.162 58.100 0.049 0.000 1.126 316 Y CB 1.567 40.054 38.460 0.046 0.000 1.279 316 Y HN 0.503 nan 8.280 nan 0.000 0.489 317 S N 0.438 116.282 115.700 0.241 0.000 2.380 317 S HA -0.309 4.161 4.470 0.000 0.000 0.229 317 S C 0.760 175.435 174.600 0.125 0.000 1.050 317 S CA 2.335 60.623 58.200 0.146 0.000 1.100 317 S CB -0.679 62.589 63.200 0.113 0.000 0.984 317 S HN 0.854 nan 8.310 nan 0.000 0.434 318 D N -0.308 120.170 120.400 0.130 0.000 2.643 318 D HA 0.604 5.245 4.640 0.000 0.000 0.244 318 D C 0.225 176.617 176.300 0.153 0.000 1.257 318 D CA 0.025 54.094 54.000 0.116 0.000 0.831 318 D CB 0.612 41.463 40.800 0.084 0.000 1.043 318 D HN 0.351 nan 8.370 nan 0.000 0.488 319 S N -2.009 113.803 115.700 0.188 0.000 2.640 319 S HA 0.662 5.132 4.470 0.000 0.000 0.276 319 S C -1.294 173.415 174.600 0.182 0.000 1.170 319 S CA -0.370 57.949 58.200 0.200 0.000 1.046 319 S CB 0.587 63.964 63.200 0.295 0.000 1.229 319 S HN 0.873 nan 8.310 nan 0.000 0.464 320 G N 0.026 108.918 108.800 0.153 0.000 2.328 320 G HA2 0.513 4.473 3.960 0.000 0.000 0.295 320 G HA3 0.513 4.473 3.960 0.000 0.000 0.295 320 G C -2.404 172.474 174.900 -0.037 0.000 1.413 320 G CA -0.482 44.596 45.100 -0.037 0.000 0.817 320 G HN 0.790 nan 8.290 nan 0.000 0.546 321 L N -0.615 120.508 121.223 -0.167 0.000 2.309 321 L HA 0.923 5.264 4.340 0.000 0.000 0.261 321 L C -1.123 175.681 176.870 -0.110 0.000 1.021 321 L CA -1.020 53.771 54.840 -0.082 0.000 0.823 321 L CB 2.563 44.622 42.059 -0.000 0.000 1.366 321 L HN 0.635 nan 8.230 nan 0.000 0.423 322 F N -0.191 119.686 119.950 -0.122 0.000 2.672 322 F HA 0.699 5.226 4.527 0.000 0.000 0.311 322 F C -0.163 175.805 175.800 0.280 0.000 1.113 322 F CA 0.309 58.267 58.000 -0.070 0.000 0.996 322 F CB 2.024 40.853 39.000 -0.286 0.000 1.286 322 F HN 0.567 nan 8.300 nan 0.000 0.441 323 G N 2.834 111.483 108.800 -0.251 0.000 2.398 323 G HA2 0.339 4.299 3.960 0.000 0.000 0.251 323 G HA3 0.339 4.299 3.960 0.000 0.000 0.251 323 G C -1.933 172.934 174.900 -0.056 0.000 1.277 323 G CA -0.134 45.030 45.100 0.106 0.000 0.927 323 G HN 1.107 nan 8.290 nan 0.000 0.477 324 F N -1.317 118.646 119.950 0.022 0.000 2.654 324 F HA 0.909 5.436 4.527 0.000 0.000 0.334 324 F C -0.916 174.931 175.800 0.078 0.000 1.078 324 F CA -1.853 56.157 58.000 0.017 0.000 0.986 324 F CB 1.949 40.928 39.000 -0.036 0.000 1.362 324 F HN 0.671 nan 8.300 nan 0.000 0.498 325 Y N 0.907 121.300 120.300 0.156 0.000 2.386 325 Y HA 0.529 5.079 4.550 0.000 0.000 0.334 325 Y C -1.077 174.881 175.900 0.095 0.000 1.002 325 Y CA -0.744 57.354 58.100 -0.003 0.000 1.068 325 Y CB 1.854 40.235 38.460 -0.131 0.000 1.203 325 Y HN 1.000 nan 8.280 nan 0.000 0.443 326 T N 5.168 119.950 114.554 0.381 0.000 2.824 326 T HA 0.666 5.016 4.350 0.000 0.000 0.282 326 T C -0.981 173.805 174.700 0.142 0.000 0.993 326 T CA -0.631 61.625 62.100 0.261 0.000 0.967 326 T CB 1.099 70.073 68.868 0.178 0.000 0.960 326 T HN 0.516 nan 8.240 nan 0.000 0.441 327 I N 3.685 124.289 120.570 0.057 0.000 2.389 327 I HA 0.579 4.749 4.170 0.000 0.000 0.288 327 I C 0.251 176.359 176.117 -0.015 0.000 0.999 327 I CA -0.595 60.611 61.300 -0.157 0.000 1.129 327 I CB 1.740 39.551 38.000 -0.315 0.000 1.288 327 I HN 0.989 nan 8.210 nan 0.000 0.444 328 S N 4.125 119.823 115.700 -0.004 0.000 2.705 328 S HA 0.521 4.991 4.470 0.000 0.000 0.280 328 S C -0.912 173.739 174.600 0.084 0.000 1.174 328 S CA -1.121 57.132 58.200 0.088 0.000 0.823 328 S CB 1.610 64.864 63.200 0.090 0.000 1.162 328 S HN 0.553 nan 8.310 nan 0.000 0.487 329 Q N -0.225 119.650 119.800 0.125 0.000 2.317 329 Q HA 0.545 4.885 4.340 0.000 0.000 0.229 329 Q C 1.556 177.581 176.000 0.042 0.000 0.984 329 Q CA -0.139 55.719 55.803 0.091 0.000 0.911 329 Q CB 0.731 29.532 28.738 0.105 0.000 1.217 329 Q HN 0.858 nan 8.270 nan 0.000 0.501 330 A N 1.157 123.987 122.820 0.016 0.000 1.873 330 A HA -0.264 4.056 4.320 0.000 0.000 0.218 330 A C 1.998 179.554 177.584 -0.046 0.000 1.193 330 A CA 2.394 54.429 52.037 -0.003 0.000 0.629 330 A CB -1.062 17.938 19.000 0.000 0.000 0.826 330 A HN 0.832 nan 8.150 nan 0.000 0.447 331 A N -2.037 120.701 122.820 -0.136 0.000 1.970 331 A HA -0.045 4.276 4.320 0.000 0.000 0.216 331 A C 1.766 179.247 177.584 -0.171 0.000 1.170 331 A CA 1.189 53.108 52.037 -0.196 0.000 0.645 331 A CB -0.620 18.191 19.000 -0.315 0.000 0.816 331 A HN 0.628 nan 8.150 nan 0.000 0.447 332 H N -0.397 118.680 119.070 0.012 0.000 2.536 332 H HA 0.385 4.941 4.556 0.000 0.000 0.276 332 H C 1.960 177.277 175.328 -0.018 0.000 1.019 332 H CA 0.419 56.464 56.048 -0.005 0.000 1.159 332 H CB -0.304 29.458 29.762 -0.001 0.000 1.373 332 H HN 0.528 nan 8.280 nan 0.000 0.584 333 A N 0.618 123.479 122.820 0.068 0.000 1.968 333 A HA 0.008 4.328 4.320 0.000 0.000 0.217 333 A C 2.582 180.184 177.584 0.029 0.000 1.169 333 A CA 1.064 53.124 52.037 0.038 0.000 0.638 333 A CB -0.727 18.284 19.000 0.019 0.000 0.812 333 A HN 0.436 nan 8.150 nan 0.000 0.446 334 G N 0.964 109.785 108.800 0.035 0.000 2.808 334 G HA2 -0.279 3.681 3.960 0.000 0.000 0.211 334 G HA3 -0.279 3.681 3.960 0.000 0.000 0.211 334 G C 1.318 176.230 174.900 0.020 0.000 1.364 334 G CA 1.148 46.269 45.100 0.034 0.000 0.824 334 G HN 0.687 nan 8.290 nan 0.000 0.630 335 E N 0.299 120.509 120.200 0.017 0.000 2.136 335 E HA -0.225 4.125 4.350 0.000 0.000 0.202 335 E C 2.512 179.069 176.600 -0.072 0.000 1.019 335 E CA 1.722 58.109 56.400 -0.021 0.000 0.819 335 E CB -0.852 28.836 29.700 -0.021 0.000 0.739 335 E HN 0.245 nan 8.360 nan 0.000 0.458 336 V N 2.074 121.937 119.914 -0.084 0.000 2.250 336 V HA -0.299 3.821 4.120 0.000 0.000 0.250 336 V C 2.538 178.553 176.094 -0.132 0.000 1.060 336 V CA 2.322 64.525 62.300 -0.161 0.000 1.030 336 V CB -0.509 31.237 31.823 -0.128 0.000 0.643 336 V HN 0.296 nan 8.190 nan 0.000 0.445 337 I N -1.045 119.501 120.570 -0.040 0.000 2.252 337 I HA -0.195 3.975 4.170 0.000 0.000 0.245 337 I C 2.720 178.816 176.117 -0.035 0.000 1.102 337 I CA 1.422 62.735 61.300 0.021 0.000 1.385 337 I CB -0.596 37.480 38.000 0.126 0.000 1.064 337 I HN 0.170 nan 8.210 nan 0.000 0.414 338 R N 1.122 121.611 120.500 -0.017 0.000 2.083 338 R HA -0.157 4.183 4.340 0.000 0.000 0.237 338 R C 2.417 178.673 176.300 -0.073 0.000 1.137 338 R CA 1.771 57.862 56.100 -0.015 0.000 0.951 338 R CB -0.518 29.781 30.300 -0.002 0.000 0.851 338 R HN 0.396 nan 8.270 nan 0.000 0.434 339 A N 0.665 123.418 122.820 -0.111 0.000 2.121 339 A HA 0.012 4.332 4.320 0.000 0.000 0.218 339 A C 2.159 179.618 177.584 -0.208 0.000 1.154 339 A CA 1.325 53.279 52.037 -0.137 0.000 0.679 339 A CB -0.264 18.648 19.000 -0.147 0.000 0.795 339 A HN 0.408 nan 8.150 nan 0.000 0.458 340 A N -1.277 121.359 122.820 -0.307 0.000 2.066 340 A HA 0.073 4.393 4.320 0.000 0.000 0.218 340 A C 2.080 179.297 177.584 -0.612 0.000 1.157 340 A CA 1.353 53.063 52.037 -0.544 0.000 0.670 340 A CB -0.319 18.177 19.000 -0.840 0.000 0.804 340 A HN 0.420 nan 8.150 nan 0.000 0.453 341 M N 0.137 119.526 119.600 -0.351 0.000 2.155 341 M HA -0.034 4.446 4.480 0.000 0.000 0.258 341 M C 1.675 177.932 176.300 -0.073 0.000 1.092 341 M CA 1.008 56.224 55.300 -0.140 0.000 1.153 341 M CB -1.455 31.169 32.600 0.041 0.000 1.316 341 M HN 0.422 nan 8.290 nan 0.000 0.431 342 N N 0.672 119.340 118.700 -0.053 0.000 2.133 342 N HA -0.269 4.471 4.740 0.000 0.000 0.193 342 N C 1.635 177.120 175.510 -0.043 0.000 1.012 342 N CA 1.550 54.583 53.050 -0.029 0.000 0.871 342 N CB -0.630 37.837 38.487 -0.033 0.000 1.011 342 N HN 0.401 nan 8.380 nan 0.000 0.435 343 Q N 0.443 120.193 119.800 -0.084 0.000 2.291 343 Q HA 0.038 4.378 4.340 0.000 0.000 0.205 343 Q C 1.678 177.632 176.000 -0.076 0.000 0.970 343 Q CA 0.691 56.446 55.803 -0.080 0.000 0.876 343 Q CB -0.096 28.576 28.738 -0.110 0.000 0.935 343 Q HN 0.286 nan 8.270 nan 0.000 0.455 344 L N -0.677 120.485 121.223 -0.102 0.000 2.416 344 L HA 0.160 4.500 4.340 0.000 0.000 0.216 344 L C 1.466 178.333 176.870 -0.006 0.000 1.098 344 L CA 1.124 55.907 54.840 -0.094 0.000 0.840 344 L CB 0.011 41.940 42.059 -0.217 0.000 0.981 344 L HN 0.008 nan 8.230 nan 0.000 0.462 345 K N -0.539 119.873 120.400 0.020 0.000 2.020 345 K HA 0.144 4.465 4.320 0.000 0.000 0.206 345 K C 1.678 178.297 176.600 0.031 0.000 1.038 345 K CA 0.956 57.276 56.287 0.055 0.000 0.947 345 K CB -0.279 32.256 32.500 0.059 0.000 0.744 345 K HN 0.246 nan 8.250 nan 0.000 0.442 346 A N 0.918 123.745 122.820 0.013 0.000 2.276 346 A HA 0.020 4.340 4.320 0.000 0.000 0.205 346 A C 1.602 179.190 177.584 0.007 0.000 1.234 346 A CA 1.306 53.347 52.037 0.008 0.000 0.797 346 A CB -0.562 18.437 19.000 -0.001 0.000 0.769 346 A HN 0.374 nan 8.150 nan 0.000 0.491 347 A N -1.748 121.079 122.820 0.011 0.000 2.192 347 A HA 0.599 4.919 4.320 0.000 0.000 0.208 347 A C 1.900 179.495 177.584 0.018 0.000 1.220 347 A CA 0.893 52.937 52.037 0.012 0.000 0.900 347 A CB -0.138 18.867 19.000 0.008 0.000 0.937 347 A HN 0.891 nan 8.150 nan 0.000 0.487 348 A N -0.636 122.202 122.820 0.030 0.000 2.238 348 A HA 0.216 4.536 4.320 0.000 0.000 0.210 348 A C 1.030 178.628 177.584 0.023 0.000 1.179 348 A CA 0.259 52.318 52.037 0.036 0.000 0.827 348 A CB -0.075 18.968 19.000 0.073 0.000 0.856 348 A HN 0.461 nan 8.150 nan 0.000 0.488 349 Q N -0.800 119.011 119.800 0.019 0.000 2.647 349 Q HA 0.409 4.749 4.340 0.000 0.000 0.400 349 Q C 0.799 176.802 176.000 0.006 0.000 0.959 349 Q CA 0.044 55.855 55.803 0.012 0.000 1.079 349 Q CB 0.490 29.238 28.738 0.015 0.000 1.351 349 Q HN 0.662 nan 8.270 nan 0.000 0.411 350 G N 0.377 109.178 108.800 0.002 0.000 2.304 350 G HA2 -0.338 3.622 3.960 0.000 0.000 0.252 350 G HA3 -0.338 3.622 3.960 0.000 0.000 0.252 350 G C 0.820 175.721 174.900 0.001 0.000 1.014 350 G CA -0.097 45.003 45.100 -0.000 0.000 0.619 350 G HN 0.619 nan 8.290 nan 0.000 0.525 351 G N -0.007 108.795 108.800 0.003 0.000 3.318 351 G HA2 0.358 4.318 3.960 0.000 0.000 0.212 351 G HA3 0.358 4.318 3.960 0.000 0.000 0.212 351 G C 0.231 175.135 174.900 0.006 0.000 1.227 351 G CA 0.895 45.997 45.100 0.004 0.000 1.438 351 G HN 1.229 nan 8.290 nan 0.000 0.525 352 V N 0.881 120.797 119.914 0.004 0.000 2.305 352 V HA 0.200 4.320 4.120 0.000 0.000 0.275 352 V C 0.359 176.454 176.094 0.002 0.000 1.020 352 V CA -0.790 61.513 62.300 0.005 0.000 0.811 352 V CB 1.035 32.859 31.823 0.001 0.000 1.031 352 V HN 0.166 nan 8.190 nan 0.000 0.439 353 T N 2.765 117.321 114.554 0.004 0.000 2.930 353 T HA 0.032 4.382 4.350 0.000 0.000 0.306 353 T C 1.260 175.960 174.700 0.001 0.000 1.045 353 T CA 0.119 62.220 62.100 0.002 0.000 1.134 353 T CB 1.058 69.927 68.868 0.003 0.000 0.961 353 T HN 0.829 nan 8.240 nan 0.000 0.545 354 E N 1.588 121.786 120.200 -0.002 0.000 2.455 354 E HA -0.157 4.193 4.350 0.000 0.000 0.202 354 E C 1.801 178.400 176.600 -0.002 0.000 1.045 354 E CA 1.214 57.611 56.400 -0.004 0.000 0.872 354 E CB 0.075 29.771 29.700 -0.006 0.000 0.792 354 E HN 0.789 nan 8.360 nan 0.000 0.542 355 E N -0.593 119.607 120.200 0.000 0.000 2.127 355 E HA -0.102 4.248 4.350 0.000 0.000 0.191 355 E C 1.057 177.660 176.600 0.005 0.000 0.964 355 E CA 0.749 57.150 56.400 0.001 0.000 0.832 355 E CB 0.115 29.815 29.700 0.000 0.000 0.790 355 E HN 0.235 nan 8.360 nan 0.000 0.465 356 D N 0.551 120.957 120.400 0.010 0.000 2.190 356 D HA -0.167 4.474 4.640 0.000 0.000 0.200 356 D C 1.962 178.276 176.300 0.023 0.000 0.992 356 D CA 0.856 54.867 54.000 0.019 0.000 0.854 356 D CB -0.150 40.663 40.800 0.023 0.000 0.936 356 D HN 0.128 nan 8.370 nan 0.000 0.462 357 V N 1.205 121.129 119.914 0.015 0.000 2.358 357 V HA -0.190 3.930 4.120 0.000 0.000 0.246 357 V C 2.595 178.695 176.094 0.010 0.000 1.047 357 V CA 2.100 64.409 62.300 0.015 0.000 1.035 357 V CB -0.882 30.943 31.823 0.003 0.000 0.658 357 V HN 0.358 nan 8.190 nan 0.000 0.452 358 T N -2.232 112.324 114.554 0.003 0.000 3.023 358 T HA -0.081 4.269 4.350 0.000 0.000 0.266 358 T C 1.753 176.450 174.700 -0.006 0.000 1.093 358 T CA 0.834 62.932 62.100 -0.003 0.000 1.129 358 T CB -0.085 68.780 68.868 -0.005 0.000 0.899 358 T HN 0.414 nan 8.240 nan 0.000 0.491 359 K N 1.415 121.814 120.400 -0.001 0.000 2.005 359 K HA 0.268 4.588 4.320 0.000 0.000 0.206 359 K C 2.860 179.450 176.600 -0.016 0.000 1.044 359 K CA 0.980 57.263 56.287 -0.006 0.000 0.942 359 K CB -0.463 32.039 32.500 0.002 0.000 0.727 359 K HN 0.332 nan 8.250 nan 0.000 0.439 360 A N 2.041 124.867 122.820 0.011 0.000 1.986 360 A HA -0.229 4.091 4.320 0.000 0.000 0.220 360 A C 1.872 179.439 177.584 -0.029 0.000 1.171 360 A CA 1.631 53.683 52.037 0.026 0.000 0.640 360 A CB -0.373 18.699 19.000 0.120 0.000 0.811 360 A HN 0.225 nan 8.150 nan 0.000 0.451 361 K N -0.207 120.187 120.400 -0.009 0.000 2.097 361 K HA -0.142 4.179 4.320 0.000 0.000 0.206 361 K C 1.674 178.245 176.600 -0.049 0.000 1.049 361 K CA 1.435 57.712 56.287 -0.017 0.000 0.933 361 K CB -0.208 32.286 32.500 -0.010 0.000 0.717 361 K HN 0.572 nan 8.250 nan 0.000 0.442 362 N N 1.206 119.873 118.700 -0.054 0.000 2.092 362 N HA -0.156 4.585 4.740 0.000 0.000 0.189 362 N C 1.816 177.269 175.510 -0.095 0.000 1.040 362 N CA 1.178 54.196 53.050 -0.053 0.000 0.845 362 N CB -0.506 37.958 38.487 -0.037 0.000 1.017 362 N HN 0.255 nan 8.380 nan 0.000 0.426 363 Q N 0.383 120.092 119.800 -0.152 0.000 2.156 363 Q HA -0.169 4.171 4.340 0.000 0.000 0.211 363 Q C 2.050 177.830 176.000 -0.365 0.000 0.995 363 Q CA 1.254 56.909 55.803 -0.246 0.000 0.877 363 Q CB -0.246 28.305 28.738 -0.311 0.000 0.920 363 Q HN 0.207 nan 8.270 nan 0.000 0.416 364 L N 0.940 121.888 121.223 -0.459 0.000 2.072 364 L HA -0.136 4.204 4.340 0.000 0.000 0.205 364 L C 1.786 178.657 176.870 0.002 0.000 1.079 364 L CA 1.782 56.484 54.840 -0.229 0.000 0.752 364 L CB -0.226 41.829 42.059 -0.007 0.000 0.906 364 L HN -0.000 nan 8.230 nan 0.000 0.436 365 K N -0.317 120.074 120.400 -0.016 0.000 2.002 365 K HA -0.131 4.189 4.320 0.000 0.000 0.209 365 K C 2.055 178.725 176.600 0.116 0.000 1.048 365 K CA 1.430 57.746 56.287 0.048 0.000 0.930 365 K CB -0.551 31.956 32.500 0.013 0.000 0.714 365 K HN 0.454 nan 8.250 nan 0.000 0.438 366 A N 1.336 124.177 122.820 0.036 0.000 1.836 366 A HA -0.248 4.072 4.320 0.000 0.000 0.215 366 A C 2.317 179.931 177.584 0.050 0.000 1.214 366 A CA 2.617 54.672 52.037 0.030 0.000 0.636 366 A CB -1.534 17.459 19.000 -0.012 0.000 0.847 366 A HN 0.325 nan 8.150 nan 0.000 0.451 367 T N -1.231 113.342 114.554 0.032 0.000 2.653 367 T HA -0.318 4.032 4.350 0.000 0.000 0.267 367 T C 1.702 176.450 174.700 0.080 0.000 1.037 367 T CA 2.385 64.520 62.100 0.058 0.000 1.159 367 T CB -0.702 68.222 68.868 0.093 0.000 0.859 367 T HN 0.578 nan 8.240 nan 0.000 0.449 368 Y N 1.501 121.816 120.300 0.025 0.000 2.053 368 Y HA -0.164 4.386 4.550 0.000 0.000 0.277 368 Y C 2.179 178.091 175.900 0.020 0.000 1.159 368 Y CA 1.371 59.488 58.100 0.030 0.000 1.125 368 Y CB -0.723 37.753 38.460 0.027 0.000 0.969 368 Y HN 0.151 nan 8.280 nan 0.000 0.492 369 L N -0.299 120.915 121.223 -0.016 0.000 2.187 369 L HA -0.279 4.061 4.340 0.000 0.000 0.213 369 L C 2.471 179.267 176.870 -0.122 0.000 1.100 369 L CA 1.611 56.388 54.840 -0.105 0.000 0.765 369 L CB -0.353 41.755 42.059 0.082 0.000 0.904 369 L HN 0.455 nan 8.230 nan 0.000 0.437 370 M N -1.325 118.232 119.600 -0.072 0.000 2.160 370 M HA -0.121 4.359 4.480 0.000 0.000 0.264 370 M C 2.491 178.745 176.300 -0.077 0.000 1.073 370 M CA 1.627 56.895 55.300 -0.054 0.000 1.142 370 M CB -0.371 32.216 32.600 -0.021 0.000 1.358 370 M HN 0.310 nan 8.290 nan 0.000 0.422 371 S N 0.731 116.376 115.700 -0.092 0.000 2.493 371 S HA -0.071 4.399 4.470 0.000 0.000 0.243 371 S C 1.478 176.007 174.600 -0.117 0.000 0.991 371 S CA 1.117 59.265 58.200 -0.087 0.000 0.957 371 S CB -1.191 61.967 63.200 -0.071 0.000 0.756 371 S HN 0.485 nan 8.310 nan 0.000 0.521 372 V N -1.866 117.945 119.914 -0.172 0.000 3.596 372 V HA 0.341 4.461 4.120 0.000 0.000 0.289 372 V C 1.547 177.589 176.094 -0.087 0.000 1.336 372 V CA 0.108 62.316 62.300 -0.153 0.000 1.137 372 V CB -0.674 31.004 31.823 -0.241 0.000 0.966 372 V HN 0.341 nan 8.190 nan 0.000 0.428 373 E N 2.083 122.243 120.200 -0.066 0.000 2.072 373 E HA -0.021 4.329 4.350 0.000 0.000 0.190 373 E C 1.250 177.835 176.600 -0.024 0.000 0.982 373 E CA 1.238 57.616 56.400 -0.037 0.000 0.803 373 E CB -0.270 29.414 29.700 -0.028 0.000 0.755 373 E HN 0.772 nan 8.360 nan 0.000 0.453 374 T N -0.997 113.542 114.554 -0.026 0.000 2.834 374 T HA 0.329 4.679 4.350 0.000 0.000 0.298 374 T C 1.194 175.885 174.700 -0.015 0.000 0.966 374 T CA -0.011 62.079 62.100 -0.017 0.000 1.141 374 T CB 1.602 70.459 68.868 -0.018 0.000 0.905 374 T HN 0.132 nan 8.240 nan 0.000 0.535 375 A N 2.459 125.277 122.820 -0.003 0.000 2.054 375 A HA -0.229 4.091 4.320 0.000 0.000 0.223 375 A C 2.354 179.939 177.584 0.002 0.000 1.169 375 A CA 2.117 54.157 52.037 0.005 0.000 0.655 375 A CB -0.891 18.118 19.000 0.015 0.000 0.812 375 A HN 0.967 nan 8.150 nan 0.000 0.462 376 Q N -1.249 118.541 119.800 -0.016 0.000 2.123 376 Q HA -0.036 4.304 4.340 0.000 0.000 0.196 376 Q C 2.151 178.124 176.000 -0.045 0.000 0.958 376 Q CA 1.108 56.883 55.803 -0.047 0.000 0.841 376 Q CB -0.375 28.307 28.738 -0.094 0.000 0.915 376 Q HN 0.591 nan 8.270 nan 0.000 0.455 377 G N 1.340 110.115 108.800 -0.042 0.000 2.432 377 G HA2 -0.238 3.722 3.960 0.000 0.000 0.219 377 G HA3 -0.238 3.722 3.960 0.000 0.000 0.219 377 G C 1.314 176.197 174.900 -0.029 0.000 1.135 377 G CA 0.853 45.928 45.100 -0.042 0.000 0.767 377 G HN 0.356 nan 8.290 nan 0.000 0.550 378 L N 0.095 121.305 121.223 -0.021 0.000 2.034 378 L HA 0.253 4.593 4.340 0.000 0.000 0.203 378 L C 2.439 179.322 176.870 0.021 0.000 1.074 378 L CA 1.374 56.207 54.840 -0.011 0.000 0.748 378 L CB -0.793 41.258 42.059 -0.013 0.000 0.905 378 L HN 0.131 nan 8.230 nan 0.000 0.439 379 L N 0.404 121.657 121.223 0.049 0.000 2.351 379 L HA -0.218 4.122 4.340 0.000 0.000 0.220 379 L C 2.033 179.020 176.870 0.195 0.000 1.127 379 L CA 1.961 56.870 54.840 0.115 0.000 0.786 379 L CB -0.962 41.194 42.059 0.162 0.000 0.914 379 L HN 0.588 nan 8.230 nan 0.000 0.443 380 N N -0.622 118.166 118.700 0.146 0.000 2.251 380 N HA -0.194 4.546 4.740 0.000 0.000 0.181 380 N C 1.833 177.390 175.510 0.078 0.000 1.019 380 N CA 1.083 54.250 53.050 0.195 0.000 0.862 380 N CB -0.061 38.481 38.487 0.090 0.000 0.992 380 N HN 0.332 nan 8.380 nan 0.000 0.429 381 E N -0.106 120.115 120.200 0.035 0.000 2.347 381 E HA 0.058 4.408 4.350 0.000 0.000 0.196 381 E C 1.594 178.206 176.600 0.019 0.000 1.008 381 E CA 0.600 57.021 56.400 0.035 0.000 0.852 381 E CB -0.111 29.609 29.700 0.033 0.000 0.783 381 E HN 0.502 nan 8.360 nan 0.000 0.505 382 I N -0.904 119.647 120.570 -0.033 0.000 2.270 382 I HA -0.035 4.135 4.170 0.000 0.000 0.239 382 I C 2.290 178.276 176.117 -0.218 0.000 1.080 382 I CA 0.908 62.169 61.300 -0.066 0.000 1.383 382 I CB -0.617 37.331 38.000 -0.087 0.000 1.097 382 I HN 0.242 nan 8.210 nan 0.000 0.420 383 G N 0.214 108.702 108.800 -0.520 0.000 2.459 383 G HA2 -0.266 3.694 3.960 0.000 0.000 0.217 383 G HA3 -0.266 3.694 3.960 0.000 0.000 0.217 383 G C 1.727 176.301 174.900 -0.543 0.000 1.183 383 G CA 1.050 45.540 45.100 -1.016 0.000 0.776 383 G HN 0.323 nan 8.290 nan 0.000 0.552 384 S N 0.216 115.735 115.700 -0.302 0.000 2.399 384 S HA -0.258 4.212 4.470 0.000 0.000 0.235 384 S C 2.153 176.728 174.600 -0.041 0.000 1.063 384 S CA 2.072 60.239 58.200 -0.055 0.000 1.070 384 S CB -0.258 62.961 63.200 0.031 0.000 0.904 384 S HN 0.686 nan 8.310 nan 0.000 0.456 385 E N 0.551 120.720 120.200 -0.050 0.000 2.060 385 E HA 0.151 4.501 4.350 0.000 0.000 0.189 385 E C 1.837 178.417 176.600 -0.033 0.000 0.974 385 E CA 0.645 57.036 56.400 -0.015 0.000 0.808 385 E CB -0.262 29.449 29.700 0.018 0.000 0.768 385 E HN 0.430 nan 8.360 nan 0.000 0.453 386 A N 0.335 123.109 122.820 -0.078 0.000 2.277 386 A HA -0.054 4.266 4.320 0.000 0.000 0.208 386 A C 1.647 179.188 177.584 -0.072 0.000 1.202 386 A CA 0.721 52.713 52.037 -0.076 0.000 0.762 386 A CB -0.303 18.625 19.000 -0.120 0.000 0.770 386 A HN 0.364 nan 8.150 nan 0.000 0.487 387 L N -2.536 118.652 121.223 -0.058 0.000 2.663 387 L HA 0.369 4.709 4.340 0.000 0.000 0.218 387 L C 1.629 178.507 176.870 0.015 0.000 1.043 387 L CA 0.916 55.745 54.840 -0.017 0.000 0.876 387 L CB 0.034 42.093 42.059 -0.001 0.000 1.263 387 L HN 0.255 nan 8.230 nan 0.000 0.486 388 L N -0.657 120.577 121.223 0.019 0.000 2.558 388 L HA 0.158 4.498 4.340 0.000 0.000 0.225 388 L C 1.311 178.197 176.870 0.027 0.000 1.128 388 L CA 0.996 55.857 54.840 0.035 0.000 0.868 388 L CB -0.151 41.935 42.059 0.046 0.000 1.006 388 L HN 0.505 nan 8.230 nan 0.000 0.454 389 S N -3.345 112.365 115.700 0.016 0.000 2.560 389 S HA 0.176 4.646 4.470 0.000 0.000 0.281 389 S C 1.289 175.897 174.600 0.013 0.000 1.075 389 S CA 0.387 58.596 58.200 0.015 0.000 1.295 389 S CB 0.777 63.985 63.200 0.013 0.000 1.156 389 S HN 0.268 nan 8.310 nan 0.000 0.627 390 G N 1.856 110.661 108.800 0.008 0.000 2.179 390 G HA2 -0.238 3.722 3.960 0.000 0.000 0.257 390 G HA3 -0.238 3.722 3.960 0.000 0.000 0.257 390 G C 0.248 175.158 174.900 0.015 0.000 1.010 390 G CA 1.153 46.258 45.100 0.009 0.000 0.736 390 G HN 1.492 nan 8.290 nan 0.000 0.513 391 T N -4.107 110.461 114.554 0.022 0.000 2.676 391 T HA 0.728 5.079 4.350 0.000 0.000 0.269 391 T C -0.546 174.209 174.700 0.091 0.000 0.952 391 T CA -0.068 62.056 62.100 0.040 0.000 1.040 391 T CB 2.412 71.293 68.868 0.021 0.000 1.352 391 T HN 0.942 nan 8.240 nan 0.000 0.554 392 H N 0.317 119.375 119.070 -0.021 0.000 2.895 392 H HA 0.268 4.824 4.556 0.000 0.000 0.282 392 H C -1.119 174.206 175.328 -0.005 0.000 1.338 392 H CA -0.391 55.648 56.048 -0.016 0.000 1.595 392 H CB 0.649 30.396 29.762 -0.026 0.000 1.771 392 H HN 0.727 nan 8.280 nan 0.000 0.573 393 T N 2.994 117.359 114.554 -0.315 0.000 2.871 393 T HA 0.198 4.548 4.350 0.000 0.000 0.296 393 T C 0.857 175.239 174.700 -0.529 0.000 0.998 393 T CA 0.574 62.495 62.100 -0.298 0.000 1.162 393 T CB 0.366 69.130 68.868 -0.173 0.000 0.947 393 T HN 0.632 nan 8.240 nan 0.000 0.536 394 A N 6.586 129.208 122.820 -0.329 0.000 2.425 394 A HA 0.358 4.678 4.320 0.000 0.000 0.242 394 A C -0.460 177.051 177.584 -0.122 0.000 1.077 394 A CA -1.335 50.569 52.037 -0.221 0.000 0.781 394 A CB 0.007 18.971 19.000 -0.061 0.000 1.020 394 A HN 0.603 nan 8.150 nan 0.000 0.494 395 P HA -0.120 nan 4.420 nan 0.000 0.225 395 P C 1.331 178.635 177.300 0.007 0.000 1.148 395 P CA 1.625 64.771 63.100 0.076 0.000 0.779 395 P CB 0.288 32.087 31.700 0.164 0.000 0.780 396 S N -0.485 115.208 115.700 -0.013 0.000 2.348 396 S HA -0.052 4.419 4.470 0.000 0.000 0.219 396 S C 1.954 176.521 174.600 -0.054 0.000 1.033 396 S CA 0.885 59.071 58.200 -0.023 0.000 0.974 396 S CB -0.951 62.243 63.200 -0.010 0.000 0.868 396 S HN -0.109 nan 8.310 nan 0.000 0.459 397 V N 1.779 121.652 119.914 -0.068 0.000 2.255 397 V HA -0.139 3.981 4.120 0.000 0.000 0.247 397 V C 2.461 178.491 176.094 -0.106 0.000 1.051 397 V CA 1.951 64.204 62.300 -0.078 0.000 1.018 397 V CB -1.112 30.660 31.823 -0.085 0.000 0.641 397 V HN 0.488 nan 8.190 nan 0.000 0.445 398 V N 0.228 120.051 119.914 -0.152 0.000 2.439 398 V HA -0.323 3.797 4.120 0.000 0.000 0.253 398 V C 2.565 178.529 176.094 -0.216 0.000 1.074 398 V CA 2.369 64.532 62.300 -0.229 0.000 1.076 398 V CB -0.694 30.883 31.823 -0.410 0.000 0.664 398 V HN 0.550 nan 8.190 nan 0.000 0.461 399 A N -1.140 121.582 122.820 -0.163 0.000 1.858 399 A HA -0.290 4.030 4.320 0.000 0.000 0.216 399 A C 2.030 179.563 177.584 -0.085 0.000 1.190 399 A CA 2.091 54.060 52.037 -0.115 0.000 0.617 399 A CB -0.652 18.308 19.000 -0.065 0.000 0.827 399 A HN 0.676 nan 8.150 nan 0.000 0.443 400 Q N -0.227 119.531 119.800 -0.070 0.000 1.935 400 Q HA -0.242 4.098 4.340 0.000 0.000 0.212 400 Q C 1.915 177.882 176.000 -0.055 0.000 1.008 400 Q CA 1.858 57.629 55.803 -0.053 0.000 0.868 400 Q CB -0.329 28.381 28.738 -0.047 0.000 0.946 400 Q HN 0.485 nan 8.270 nan 0.000 0.418 401 K N 0.386 120.748 120.400 -0.063 0.000 2.366 401 K HA -0.165 4.155 4.320 0.000 0.000 0.202 401 K C 1.848 178.416 176.600 -0.054 0.000 1.045 401 K CA 1.150 57.403 56.287 -0.056 0.000 0.934 401 K CB -0.439 32.024 32.500 -0.061 0.000 0.746 401 K HN 0.391 nan 8.250 nan 0.000 0.470 402 I N 1.625 122.156 120.570 -0.066 0.000 2.206 402 I HA -0.238 3.932 4.170 0.000 0.000 0.239 402 I C 1.370 177.468 176.117 -0.033 0.000 1.078 402 I CA 1.459 62.728 61.300 -0.052 0.000 1.367 402 I CB -0.415 37.543 38.000 -0.070 0.000 1.078 402 I HN 0.115 nan 8.210 nan 0.000 0.413 403 D N 0.093 120.471 120.400 -0.036 0.000 2.363 403 D HA -0.109 4.531 4.640 0.000 0.000 0.226 403 D C 1.544 177.829 176.300 -0.026 0.000 1.020 403 D CA 0.623 54.607 54.000 -0.027 0.000 0.892 403 D CB -0.422 40.363 40.800 -0.025 0.000 0.900 403 D HN 0.273 nan 8.370 nan 0.000 0.531 404 S N -0.383 115.299 115.700 -0.030 0.000 2.743 404 S HA 0.171 4.641 4.470 0.000 0.000 0.230 404 S C 0.383 174.964 174.600 -0.031 0.000 0.950 404 S CA -0.700 57.483 58.200 -0.029 0.000 0.976 404 S CB -0.398 62.783 63.200 -0.031 0.000 0.779 404 S HN 0.042 nan 8.310 nan 0.000 0.487 405 V N 3.508 123.404 119.914 -0.030 0.000 2.383 405 V HA 0.394 4.514 4.120 0.000 0.000 0.275 405 V C 0.914 176.987 176.094 -0.035 0.000 1.036 405 V CA -0.454 61.825 62.300 -0.036 0.000 0.889 405 V CB 0.877 32.681 31.823 -0.031 0.000 0.985 405 V HN 0.665 nan 8.190 nan 0.000 0.459 406 T N 1.451 115.980 114.554 -0.042 0.000 2.882 406 T HA 0.146 4.496 4.350 0.000 0.000 0.287 406 T C 1.466 176.143 174.700 -0.039 0.000 1.014 406 T CA 0.300 62.377 62.100 -0.037 0.000 1.049 406 T CB 1.429 70.274 68.868 -0.038 0.000 1.001 406 T HN 0.570 nan 8.240 nan 0.000 0.525 407 S N 1.183 116.865 115.700 -0.030 0.000 2.402 407 S HA -0.148 4.322 4.470 0.000 0.000 0.233 407 S C 2.209 176.786 174.600 -0.038 0.000 1.030 407 S CA 1.509 59.693 58.200 -0.028 0.000 1.003 407 S CB -1.177 62.011 63.200 -0.020 0.000 0.813 407 S HN 0.929 nan 8.310 nan 0.000 0.477 408 A N 1.926 124.720 122.820 -0.042 0.000 1.828 408 A HA -0.124 4.196 4.320 0.000 0.000 0.215 408 A C 1.885 179.423 177.584 -0.077 0.000 1.203 408 A CA 1.787 53.794 52.037 -0.050 0.000 0.614 408 A CB -1.290 17.683 19.000 -0.045 0.000 0.844 408 A HN 0.592 nan 8.150 nan 0.000 0.445 409 D N -0.322 120.025 120.400 -0.089 0.000 2.263 409 D HA -0.192 4.448 4.640 0.000 0.000 0.193 409 D C 1.999 178.188 176.300 -0.185 0.000 1.013 409 D CA 1.889 55.808 54.000 -0.136 0.000 0.892 409 D CB -0.441 40.285 40.800 -0.124 0.000 0.909 409 D HN 0.259 nan 8.370 nan 0.000 0.449 410 V N 0.771 120.605 119.914 -0.132 0.000 2.255 410 V HA -0.187 3.933 4.120 0.000 0.000 0.243 410 V C 2.731 178.759 176.094 -0.110 0.000 1.038 410 V CA 1.053 63.278 62.300 -0.126 0.000 1.008 410 V CB -0.594 31.194 31.823 -0.059 0.000 0.645 410 V HN 0.035 nan 8.190 nan 0.000 0.449 411 V N 1.013 120.885 119.914 -0.070 0.000 2.568 411 V HA -0.244 3.876 4.120 0.000 0.000 0.253 411 V C 2.272 178.329 176.094 -0.060 0.000 1.072 411 V CA 1.922 64.195 62.300 -0.046 0.000 1.084 411 V CB -0.966 30.838 31.823 -0.031 0.000 0.676 411 V HN 0.549 nan 8.190 nan 0.000 0.469 412 N N 0.673 119.314 118.700 -0.099 0.000 2.132 412 N HA -0.040 4.700 4.740 0.000 0.000 0.187 412 N C 2.055 177.464 175.510 -0.168 0.000 1.038 412 N CA 1.641 54.624 53.050 -0.111 0.000 0.846 412 N CB -0.618 37.795 38.487 -0.124 0.000 1.012 412 N HN 0.424 nan 8.380 nan 0.000 0.429 413 A N 1.334 123.950 122.820 -0.339 0.000 1.958 413 A HA -0.178 4.142 4.320 0.000 0.000 0.221 413 A C 2.336 179.780 177.584 -0.233 0.000 1.178 413 A CA 2.380 54.037 52.037 -0.632 0.000 0.642 413 A CB -0.954 17.369 19.000 -1.128 0.000 0.816 413 A HN 0.375 nan 8.150 nan 0.000 0.453 414 A N -0.819 121.931 122.820 -0.116 0.000 1.940 414 A HA -0.177 4.143 4.320 0.000 0.000 0.219 414 A C 2.147 179.807 177.584 0.127 0.000 1.176 414 A CA 1.892 53.950 52.037 0.036 0.000 0.631 414 A CB -0.373 18.637 19.000 0.018 0.000 0.814 414 A HN 0.577 nan 8.150 nan 0.000 0.446 415 K N -0.609 119.831 120.400 0.066 0.000 2.062 415 K HA -0.080 4.240 4.320 0.000 0.000 0.205 415 K C 2.116 178.788 176.600 0.119 0.000 1.051 415 K CA 1.274 57.614 56.287 0.088 0.000 0.941 415 K CB -0.149 32.371 32.500 0.033 0.000 0.719 415 K HN 0.456 nan 8.250 nan 0.000 0.440 416 K N 0.387 120.843 120.400 0.094 0.000 2.366 416 K HA -0.201 4.119 4.320 0.000 0.000 0.202 416 K C 1.730 178.434 176.600 0.173 0.000 1.045 416 K CA 1.186 57.542 56.287 0.115 0.000 0.934 416 K CB -0.072 32.514 32.500 0.145 0.000 0.746 416 K HN 0.100 nan 8.250 nan 0.000 0.470 417 F N -0.201 119.819 119.950 0.116 0.000 2.220 417 F HA -0.058 4.469 4.527 0.000 0.000 0.290 417 F C 1.545 177.419 175.800 0.124 0.000 1.080 417 F CA 0.605 58.703 58.000 0.164 0.000 1.318 417 F CB 0.081 39.243 39.000 0.269 0.000 1.063 417 F HN -0.224 nan 8.300 nan 0.000 0.498 418 V N 0.749 120.901 119.914 0.395 0.000 2.913 418 V HA -0.194 3.926 4.120 0.000 0.000 0.260 418 V C 2.228 178.358 176.094 0.060 0.000 1.098 418 V CA 1.516 63.965 62.300 0.249 0.000 1.121 418 V CB -1.310 30.657 31.823 0.241 0.000 0.714 418 V HN 0.559 nan 8.190 nan 0.000 0.487 419 S N 0.668 116.382 115.700 0.024 0.000 2.357 419 S HA 0.200 4.670 4.470 0.000 0.000 0.209 419 S C 1.561 176.113 174.600 -0.081 0.000 1.023 419 S CA 0.471 58.660 58.200 -0.019 0.000 0.933 419 S CB -1.012 62.186 63.200 -0.005 0.000 0.897 419 S HN 0.550 nan 8.310 nan 0.000 0.529 420 G N 1.896 110.631 108.800 -0.108 0.000 2.945 420 G HA2 0.127 4.087 3.960 0.000 0.000 0.248 420 G HA3 0.127 4.087 3.960 0.000 0.000 0.248 420 G C -0.363 174.399 174.900 -0.230 0.000 1.250 420 G CA -0.343 44.650 45.100 -0.178 0.000 0.886 420 G HN 0.657 nan 8.290 nan 0.000 0.609 421 K N 0.028 120.246 120.400 -0.305 0.000 2.298 421 K HA 0.210 4.530 4.320 0.000 0.000 0.280 421 K C -0.003 176.445 176.600 -0.252 0.000 1.032 421 K CA -0.064 56.057 56.287 -0.277 0.000 0.958 421 K CB 0.309 32.618 32.500 -0.317 0.000 0.978 421 K HN 0.368 nan 8.250 nan 0.000 0.472 422 K N 1.657 121.954 120.400 -0.172 0.000 2.159 422 K HA 0.264 4.584 4.320 0.000 0.000 0.266 422 K C -0.865 175.692 176.600 -0.071 0.000 0.975 422 K CA -0.624 55.578 56.287 -0.142 0.000 0.865 422 K CB 1.914 34.301 32.500 -0.188 0.000 1.087 422 K HN 0.385 nan 8.250 nan 0.000 0.446 423 S N 2.465 118.140 115.700 -0.042 0.000 2.549 423 S HA 0.542 5.012 4.470 0.000 0.000 0.297 423 S C -0.798 173.715 174.600 -0.145 0.000 1.115 423 S CA -0.860 57.271 58.200 -0.114 0.000 1.059 423 S CB 1.024 64.147 63.200 -0.129 0.000 1.046 423 S HN 0.584 nan 8.310 nan 0.000 0.506 424 M N 2.398 121.890 119.600 -0.180 0.000 2.501 424 M HA 0.745 5.225 4.480 0.000 0.000 0.293 424 M C -1.768 174.416 176.300 -0.194 0.000 1.192 424 M CA -0.616 54.572 55.300 -0.187 0.000 0.886 424 M CB 1.839 34.346 32.600 -0.155 0.000 1.710 424 M HN 0.782 nan 8.290 nan 0.000 0.457 425 A N 2.668 125.355 122.820 -0.220 0.000 2.469 425 A HA 1.068 5.388 4.320 0.000 0.000 0.299 425 A C -1.553 175.894 177.584 -0.228 0.000 1.098 425 A CA -0.196 51.719 52.037 -0.203 0.000 0.737 425 A CB 1.871 20.751 19.000 -0.200 0.000 1.312 425 A HN 1.377 nan 8.150 nan 0.000 0.414 426 A N -0.002 122.707 122.820 -0.185 0.000 2.590 426 A HA 0.789 5.109 4.320 0.000 0.000 0.294 426 A C -0.758 176.755 177.584 -0.119 0.000 1.046 426 A CA 0.198 52.135 52.037 -0.167 0.000 0.684 426 A CB 0.663 19.565 19.000 -0.164 0.000 1.279 426 A HN 2.450 nan 8.150 nan 0.000 0.415 427 S N 0.103 115.749 115.700 -0.089 0.000 2.616 427 S HA 0.857 5.327 4.470 0.000 0.000 0.276 427 S C -0.255 174.314 174.600 -0.052 0.000 1.159 427 S CA 0.256 58.413 58.200 -0.073 0.000 1.000 427 S CB 0.740 63.879 63.200 -0.103 0.000 1.117 427 S HN 2.825 nan 8.310 nan 0.000 0.464 428 G N 1.235 110.023 108.800 -0.020 0.000 2.341 428 G HA2 0.245 4.206 3.960 0.000 0.000 0.293 428 G HA3 0.245 4.206 3.960 0.000 0.000 0.293 428 G C -1.855 173.067 174.900 0.037 0.000 1.298 428 G CA -0.613 44.504 45.100 0.028 0.000 0.868 428 G HN 0.683 nan 8.290 nan 0.000 0.540 429 D N 1.233 121.670 120.400 0.062 0.000 2.540 429 D HA 0.083 4.723 4.640 0.000 0.000 0.237 429 D C 1.290 177.600 176.300 0.016 0.000 1.181 429 D CA -0.121 53.902 54.000 0.039 0.000 1.119 429 D CB -0.218 40.609 40.800 0.045 0.000 1.119 429 D HN 0.345 nan 8.370 nan 0.000 0.498 430 L N 2.505 123.725 121.223 -0.005 0.000 2.873 430 L HA 0.145 4.485 4.340 0.000 0.000 0.252 430 L C 2.184 179.044 176.870 -0.016 0.000 1.266 430 L CA -0.327 54.494 54.840 -0.031 0.000 1.111 430 L CB -0.421 41.589 42.059 -0.081 0.000 1.440 430 L HN 0.284 nan 8.230 nan 0.000 0.427 431 G N -0.295 108.508 108.800 0.005 0.000 2.443 431 G HA2 -0.163 3.797 3.960 0.000 0.000 0.219 431 G HA3 -0.163 3.797 3.960 0.000 0.000 0.219 431 G C 1.422 176.340 174.900 0.030 0.000 1.131 431 G CA 0.571 45.684 45.100 0.021 0.000 0.775 431 G HN 0.466 nan 8.290 nan 0.000 0.547 432 S N -0.100 115.610 115.700 0.017 0.000 2.559 432 S HA 0.178 4.648 4.470 0.000 0.000 0.226 432 S C 0.679 175.297 174.600 0.030 0.000 1.000 432 S CA -0.299 57.916 58.200 0.025 0.000 0.948 432 S CB 0.682 63.884 63.200 0.004 0.000 0.870 432 S HN 0.247 nan 8.310 nan 0.000 0.497 433 T N 5.150 119.709 114.554 0.010 0.000 2.918 433 T HA 0.316 4.666 4.350 0.000 0.000 0.302 433 T C -2.254 172.455 174.700 0.016 0.000 1.045 433 T CA -0.794 61.300 62.100 -0.009 0.000 1.114 433 T CB 0.740 69.570 68.868 -0.064 0.000 0.965 433 T HN 0.159 nan 8.240 nan 0.000 0.540 434 P HA 0.513 nan 4.420 nan 0.000 0.285 434 P C -1.130 176.226 177.300 0.094 0.000 1.280 434 P CA -0.765 62.421 63.100 0.143 0.000 0.862 434 P CB 0.856 32.632 31.700 0.125 0.000 1.153 435 F N 0.177 120.126 119.950 -0.001 0.000 2.377 435 F HA 0.204 4.731 4.527 0.000 0.000 0.328 435 F C 2.015 177.808 175.800 -0.011 0.000 1.094 435 F CA -0.568 57.425 58.000 -0.012 0.000 1.093 435 F CB 0.170 39.163 39.000 -0.011 0.000 1.214 435 F HN 0.145 nan 8.300 nan 0.000 0.518 436 L N 1.623 122.927 121.223 0.135 0.000 2.137 436 L HA -0.227 4.113 4.340 0.000 0.000 0.213 436 L C 1.669 178.585 176.870 0.077 0.000 1.085 436 L CA 1.822 56.701 54.840 0.066 0.000 0.760 436 L CB -0.646 41.412 42.059 -0.001 0.000 0.893 436 L HN 0.690 nan 8.230 nan 0.000 0.434 437 D N -1.215 119.244 120.400 0.098 0.000 3.060 437 D HA -0.034 4.606 4.640 0.000 0.000 0.245 437 D C 0.305 176.636 176.300 0.052 0.000 1.274 437 D CA 0.089 54.121 54.000 0.054 0.000 0.864 437 D CB 0.068 40.883 40.800 0.025 0.000 1.073 437 D HN 0.557 nan 8.370 nan 0.000 0.473 438 E N 0.096 120.343 120.200 0.078 0.000 2.801 438 E HA 0.205 4.555 4.350 0.000 0.000 0.212 438 E C 0.160 176.803 176.600 0.071 0.000 0.963 438 E CA -0.134 56.307 56.400 0.069 0.000 1.247 438 E CB 1.164 30.927 29.700 0.104 0.000 1.076 438 E HN 0.303 nan 8.360 nan 0.000 0.504 439 L N 0.000 121.268 121.223 0.075 0.000 2.949 439 L HA 0.000 4.340 4.340 0.000 0.000 0.249 439 L CA 0.000 54.891 54.840 0.085 0.000 0.813 439 L CB 0.000 42.131 42.059 0.120 0.000 0.961 439 L HN 0.000 nan 8.230 nan 0.000 0.502