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 2onk_1_F DATA FIRST_RESID 1 DATA SEQUENCE MFLKVRAEKR LGNFRLNVDF EMGRDYCVLL GPTGAGKSVF LELIAGIVKP DATA SEQUENCE DRGEVRLNGA DITPLPPERR GIGFVPQDYA LFPHLSVYRN IAYGLRNVER DATA SEQUENCE VERDRRVREM AEKLGIAHLL DRKPARLSGG ERQRVALARA LVIQPRLLLL DATA SEQUENCE DEPLSAVDLK TKGVLMEELR FVQREFDVPI LHVTHDLIEA AMLADEVAVM DATA SEQUENCE LNGRIVEKGK LKELFSAKNG EVAEFLSARN LLLKVSKILD 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.363 176.300 0.105 0.000 1.140 1 M CA 0.000 55.327 55.300 0.044 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 F N 3.166 123.103 119.950 -0.022 0.000 2.095 2 F HA 0.017 4.544 4.527 -0.000 0.000 0.298 2 F C 0.442 176.244 175.800 0.004 0.000 1.104 2 F CA 1.637 59.635 58.000 -0.005 0.000 1.232 2 F CB 0.317 39.320 39.000 0.004 0.000 0.987 2 F HN 0.509 nan 8.300 nan 0.000 0.475 3 L N 1.369 122.544 121.223 -0.081 0.000 2.349 3 L HA 0.405 4.745 4.340 -0.000 0.000 0.278 3 L C -1.149 175.692 176.870 -0.049 0.000 0.996 3 L CA -0.485 54.262 54.840 -0.155 0.000 0.825 3 L CB 1.436 43.453 42.059 -0.069 0.000 1.243 3 L HN -0.100 nan 8.230 nan 0.000 0.412 4 K N 4.391 124.770 120.400 -0.035 0.000 2.270 4 K HA 0.799 5.119 4.320 -0.000 0.000 0.255 4 K C -1.577 175.067 176.600 0.073 0.000 0.936 4 K CA -0.882 55.411 56.287 0.011 0.000 0.809 4 K CB 2.669 35.163 32.500 -0.010 0.000 1.131 4 K HN 0.408 nan 8.250 nan 0.000 0.427 5 V N 3.188 123.204 119.914 0.170 0.000 2.532 5 V HA 0.345 4.465 4.120 -0.000 0.000 0.294 5 V C -0.872 175.337 176.094 0.193 0.000 1.036 5 V CA -0.788 61.622 62.300 0.184 0.000 0.876 5 V CB 1.554 33.536 31.823 0.265 0.000 1.012 5 V HN 0.712 nan 8.190 nan 0.000 0.432 6 R N 3.839 124.405 120.500 0.109 0.000 2.422 6 R HA 0.852 5.192 4.340 -0.000 0.000 0.307 6 R C -0.852 175.486 176.300 0.064 0.000 1.004 6 R CA -0.034 56.119 56.100 0.089 0.000 0.882 6 R CB 1.612 31.946 30.300 0.056 0.000 1.164 6 R HN 0.882 nan 8.270 nan 0.000 0.489 7 A N 3.638 126.500 122.820 0.071 0.000 2.597 7 A HA 0.426 4.746 4.320 -0.000 0.000 0.292 7 A C -1.621 175.986 177.584 0.037 0.000 1.057 7 A CA -0.905 51.158 52.037 0.044 0.000 0.674 7 A CB 1.641 20.662 19.000 0.036 0.000 1.278 7 A HN 0.734 nan 8.150 nan 0.000 0.416 8 E N 0.150 120.358 120.200 0.014 0.000 2.227 8 E HA 0.658 5.008 4.350 -0.000 0.000 0.268 8 E C -1.071 175.527 176.600 -0.004 0.000 0.907 8 E CA -0.880 55.517 56.400 -0.005 0.000 0.786 8 E CB 2.253 31.942 29.700 -0.018 0.000 1.191 8 E HN 0.428 nan 8.360 nan 0.000 0.411 9 K N 1.693 122.084 120.400 -0.015 0.000 2.550 9 K HA 0.299 4.619 4.320 -0.000 0.000 0.252 9 K C -1.739 174.853 176.600 -0.013 0.000 0.943 9 K CA -0.557 55.732 56.287 0.004 0.000 0.806 9 K CB 1.649 34.174 32.500 0.042 0.000 1.289 9 K HN 0.402 nan 8.250 nan 0.000 0.435 10 R N 4.753 125.255 120.500 0.004 0.000 2.393 10 R HA 0.609 4.949 4.340 -0.000 0.000 0.310 10 R C -1.091 175.244 176.300 0.059 0.000 0.968 10 R CA -0.608 55.497 56.100 0.008 0.000 0.867 10 R CB 0.719 31.017 30.300 -0.003 0.000 1.124 10 R HN 0.644 nan 8.270 nan 0.000 0.450 11 L N 5.504 126.795 121.223 0.112 0.000 2.563 11 L HA 0.330 4.670 4.340 -0.000 0.000 0.259 11 L C 0.451 177.407 176.870 0.143 0.000 1.034 11 L CA -0.306 54.614 54.840 0.133 0.000 0.899 11 L CB 1.571 43.742 42.059 0.186 0.000 1.159 11 L HN 1.117 nan 8.230 nan 0.000 0.456 12 G N 2.450 111.300 108.800 0.084 0.000 2.531 12 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.274 12 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.274 12 G C 0.443 175.391 174.900 0.080 0.000 1.159 12 G CA 0.295 45.438 45.100 0.072 0.000 0.969 12 G HN 0.603 nan 8.290 nan 0.000 0.554 13 N N 0.597 119.354 118.700 0.095 0.000 2.370 13 N HA 0.190 4.930 4.740 -0.000 0.000 0.198 13 N C -0.065 175.527 175.510 0.136 0.000 1.156 13 N CA 0.395 53.495 53.050 0.084 0.000 0.839 13 N CB 0.203 38.731 38.487 0.069 0.000 0.989 13 N HN 0.306 nan 8.380 nan 0.000 0.468 14 F N 1.581 121.528 119.950 -0.005 0.000 2.420 14 F HA 0.397 4.924 4.527 -0.000 0.000 0.342 14 F C -0.102 175.696 175.800 -0.004 0.000 1.113 14 F CA -0.982 57.015 58.000 -0.006 0.000 1.059 14 F CB 0.851 39.848 39.000 -0.006 0.000 1.128 14 F HN -0.283 nan 8.300 nan 0.000 0.475 15 R N 6.583 126.605 120.500 -0.797 0.000 2.513 15 R HA 0.477 4.817 4.340 -0.000 0.000 0.301 15 R C -1.554 174.268 176.300 -0.797 0.000 0.968 15 R CA -0.909 54.849 56.100 -0.569 0.000 0.872 15 R CB 2.108 32.230 30.300 -0.298 0.000 1.177 15 R HN 0.699 nan 8.270 nan 0.000 0.444 16 L N 4.468 125.417 121.223 -0.457 0.000 2.313 16 L HA 0.404 4.744 4.340 -0.000 0.000 0.273 16 L C -1.090 175.718 176.870 -0.104 0.000 1.028 16 L CA -0.543 54.144 54.840 -0.256 0.000 0.871 16 L CB 0.600 42.658 42.059 -0.002 0.000 1.242 16 L HN 0.777 nan 8.230 nan 0.000 0.434 17 N N 4.364 123.002 118.700 -0.103 0.000 2.524 17 N HA 0.515 5.255 4.740 -0.000 0.000 0.261 17 N C -0.986 174.517 175.510 -0.012 0.000 0.998 17 N CA -0.771 52.255 53.050 -0.042 0.000 0.915 17 N CB 2.023 40.477 38.487 -0.055 0.000 1.187 17 N HN 0.222 nan 8.380 nan 0.000 0.507 18 V N -0.883 119.060 119.914 0.048 0.000 2.815 18 V HA 0.649 4.769 4.120 -0.000 0.000 0.314 18 V C -0.807 175.359 176.094 0.120 0.000 1.064 18 V CA -0.727 61.620 62.300 0.078 0.000 0.952 18 V CB 2.039 33.951 31.823 0.149 0.000 1.020 18 V HN 0.746 nan 8.190 nan 0.000 0.439 19 D N 2.162 122.640 120.400 0.129 0.000 2.402 19 D HA 0.396 5.036 4.640 -0.000 0.000 0.252 19 D C -2.028 174.406 176.300 0.223 0.000 1.294 19 D CA -0.111 53.971 54.000 0.137 0.000 0.948 19 D CB 1.663 42.506 40.800 0.071 0.000 1.202 19 D HN 0.612 nan 8.370 nan 0.000 0.561 20 F N 2.887 122.888 119.950 0.086 0.000 2.562 20 F HA 0.385 4.912 4.527 -0.000 0.000 0.319 20 F C -0.822 175.039 175.800 0.100 0.000 1.154 20 F CA -0.542 57.520 58.000 0.103 0.000 0.931 20 F CB 1.512 40.639 39.000 0.212 0.000 1.198 20 F HN 0.055 nan 8.300 nan 0.000 0.444 21 E N 6.324 126.221 120.200 -0.504 0.000 2.212 21 E HA 0.575 4.925 4.350 -0.000 0.000 0.270 21 E C -1.202 174.892 176.600 -0.844 0.000 0.956 21 E CA -1.180 54.952 56.400 -0.447 0.000 0.825 21 E CB 2.800 32.368 29.700 -0.219 0.000 1.167 21 E HN 0.743 nan 8.360 nan 0.000 0.400 22 M N 0.484 119.798 119.600 -0.476 0.000 2.421 22 M HA 0.488 4.968 4.480 -0.000 0.000 0.287 22 M C -0.474 175.810 176.300 -0.027 0.000 1.183 22 M CA -0.385 54.722 55.300 -0.322 0.000 0.916 22 M CB 1.934 34.435 32.600 -0.165 0.000 1.701 22 M HN 0.559 nan 8.290 nan 0.000 0.470 23 G N 1.743 110.558 108.800 0.026 0.000 2.468 23 G HA2 0.287 4.247 3.960 -0.000 0.000 0.264 23 G HA3 0.287 4.247 3.960 -0.000 0.000 0.264 23 G C -0.207 174.773 174.900 0.134 0.000 1.460 23 G CA -0.432 44.711 45.100 0.071 0.000 1.060 23 G HN 0.826 nan 8.290 nan 0.000 0.543 24 R N -0.557 119.963 120.500 0.034 0.000 2.629 24 R HA 0.249 4.589 4.340 -0.000 0.000 0.386 24 R C -0.425 175.840 176.300 -0.059 0.000 1.071 24 R CA 0.121 56.153 56.100 -0.113 0.000 1.104 24 R CB 0.020 30.170 30.300 -0.250 0.000 1.370 24 R HN 0.674 nan 8.270 nan 0.000 0.574 25 D N -1.927 118.493 120.400 0.033 0.000 2.602 25 D HA 0.012 4.652 4.640 -0.000 0.000 0.228 25 D C -0.881 175.495 176.300 0.126 0.000 1.202 25 D CA -0.515 53.531 54.000 0.075 0.000 1.084 25 D CB 0.078 40.933 40.800 0.091 0.000 1.204 25 D HN -0.008 nan 8.370 nan 0.000 0.629 26 Y N -0.047 120.294 120.300 0.069 0.000 2.676 26 Y HA 0.351 4.901 4.550 -0.000 0.000 0.338 26 Y C -0.362 175.603 175.900 0.108 0.000 1.057 26 Y CA -1.111 57.043 58.100 0.090 0.000 1.314 26 Y CB 0.479 38.978 38.460 0.066 0.000 1.164 26 Y HN 0.451 nan 8.280 nan 0.000 0.509 27 C N 4.548 124.032 119.300 0.306 0.000 2.443 27 C HA 0.810 5.270 4.460 -0.000 0.000 0.369 27 C C -0.516 174.702 174.990 0.380 0.000 1.241 27 C CA -0.201 59.011 59.018 0.322 0.000 2.413 27 C CB 0.325 28.275 27.740 0.350 0.000 2.451 27 C HN 0.587 nan 8.230 nan 0.000 0.595 28 V N 5.494 125.597 119.914 0.316 0.000 2.653 28 V HA 0.296 4.416 4.120 -0.000 0.000 0.298 28 V C -0.512 175.705 176.094 0.204 0.000 1.097 28 V CA -0.302 62.173 62.300 0.291 0.000 0.908 28 V CB 1.483 33.441 31.823 0.226 0.000 1.024 28 V HN 0.878 nan 8.190 nan 0.000 0.435 29 L N 3.799 125.120 121.223 0.163 0.000 2.272 29 L HA 0.811 5.151 4.340 -0.000 0.000 0.289 29 L C -0.707 176.203 176.870 0.067 0.000 1.032 29 L CA -0.392 54.487 54.840 0.066 0.000 0.810 29 L CB 1.269 43.279 42.059 -0.082 0.000 1.205 29 L HN 0.405 nan 8.230 nan 0.000 0.422 30 L N 3.834 125.096 121.223 0.064 0.000 2.375 30 L HA 0.887 5.227 4.340 -0.000 0.000 0.271 30 L C 0.567 177.375 176.870 -0.104 0.000 1.107 30 L CA -0.092 54.815 54.840 0.112 0.000 0.806 30 L CB 1.531 43.773 42.059 0.304 0.000 1.146 30 L HN 0.974 nan 8.230 nan 0.000 0.447 31 G N 2.398 111.137 108.800 -0.102 0.000 2.498 31 G HA2 0.373 4.333 3.960 -0.000 0.000 0.301 31 G HA3 0.373 4.333 3.960 -0.000 0.000 0.301 31 G C -3.209 171.652 174.900 -0.066 0.000 1.577 31 G CA -0.740 44.176 45.100 -0.306 0.000 0.868 31 G HN 0.230 nan 8.290 nan 0.000 0.599 32 P HA 0.265 nan 4.420 nan 0.000 0.272 32 P C 0.534 177.845 177.300 0.019 0.000 1.254 32 P CA 0.039 63.202 63.100 0.104 0.000 0.795 32 P CB 0.443 32.193 31.700 0.083 0.000 1.022 33 T N 0.705 115.244 114.554 -0.025 0.000 2.870 33 T HA 0.380 4.730 4.350 -0.000 0.000 0.300 33 T C 1.036 175.693 174.700 -0.072 0.000 0.989 33 T CA 1.399 63.447 62.100 -0.087 0.000 1.139 33 T CB -0.652 68.133 68.868 -0.138 0.000 0.920 33 T HN 0.797 nan 8.240 nan 0.000 0.537 34 G N 2.112 110.854 108.800 -0.098 0.000 2.142 34 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.225 34 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.225 34 G C 0.668 175.506 174.900 -0.103 0.000 1.015 34 G CA 0.090 45.107 45.100 -0.139 0.000 0.716 34 G HN 0.996 nan 8.290 nan 0.000 0.508 35 A N -0.751 122.035 122.820 -0.057 0.000 2.220 35 A HA 0.634 4.954 4.320 -0.000 0.000 0.211 35 A C 2.357 180.021 177.584 0.134 0.000 1.176 35 A CA 1.815 53.865 52.037 0.023 0.000 0.834 35 A CB -0.058 18.911 19.000 -0.051 0.000 0.868 35 A HN 2.419 nan 8.150 nan 0.000 0.488 36 G N -0.532 108.281 108.800 0.020 0.000 2.168 36 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.197 36 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.197 36 G C 0.852 175.825 174.900 0.122 0.000 0.997 36 G CA 0.555 45.742 45.100 0.145 0.000 0.658 36 G HN 0.434 nan 8.290 nan 0.000 0.513 37 K N 0.896 121.323 120.400 0.045 0.000 2.044 37 K HA -0.037 4.283 4.320 -0.000 0.000 0.210 37 K C 2.667 179.352 176.600 0.141 0.000 1.049 37 K CA 1.914 58.244 56.287 0.071 0.000 0.927 37 K CB -0.274 32.242 32.500 0.027 0.000 0.713 37 K HN 0.319 nan 8.250 nan 0.000 0.443 38 S N 0.542 116.288 115.700 0.078 0.000 2.383 38 S HA -0.119 4.351 4.470 -0.000 0.000 0.227 38 S C 2.195 176.863 174.600 0.113 0.000 1.026 38 S CA 1.430 59.685 58.200 0.090 0.000 0.981 38 S CB -0.359 62.864 63.200 0.038 0.000 0.818 38 S HN 0.306 nan 8.310 nan 0.000 0.472 39 V N -0.360 119.613 119.914 0.100 0.000 2.453 39 V HA -0.051 4.069 4.120 -0.000 0.000 0.247 39 V C 1.881 178.051 176.094 0.126 0.000 1.048 39 V CA 1.403 63.763 62.300 0.100 0.000 1.049 39 V CB -1.271 30.631 31.823 0.132 0.000 0.672 39 V HN 0.367 nan 8.190 nan 0.000 0.457 40 F N 1.296 121.263 119.950 0.028 0.000 2.063 40 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 40 F C 2.086 177.880 175.800 -0.010 0.000 1.109 40 F CA 2.093 60.087 58.000 -0.010 0.000 1.212 40 F CB -0.412 38.552 39.000 -0.059 0.000 0.973 40 F HN 0.074 nan 8.300 nan 0.000 0.480 41 L N -0.124 121.109 121.223 0.015 0.000 2.083 41 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 41 L C 2.336 179.193 176.870 -0.022 0.000 1.083 41 L CA 1.731 56.568 54.840 -0.005 0.000 0.752 41 L CB -0.846 41.347 42.059 0.223 0.000 0.899 41 L HN 0.250 nan 8.230 nan 0.000 0.433 42 E N -0.030 120.153 120.200 -0.029 0.000 2.204 42 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 42 E C 2.279 178.773 176.600 -0.176 0.000 0.989 42 E CA 0.645 56.942 56.400 -0.171 0.000 0.824 42 E CB 0.051 29.681 29.700 -0.117 0.000 0.756 42 E HN 0.471 nan 8.360 nan 0.000 0.477 43 L N 0.848 121.976 121.223 -0.159 0.000 1.988 43 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 43 L C 2.289 179.034 176.870 -0.209 0.000 1.071 43 L CA 0.750 55.489 54.840 -0.168 0.000 0.744 43 L CB -0.149 41.803 42.059 -0.177 0.000 0.893 43 L HN 0.156 nan 8.230 nan 0.000 0.433 44 I N 0.295 120.683 120.570 -0.303 0.000 2.118 44 I HA -0.318 3.852 4.170 -0.000 0.000 0.241 44 I C 2.868 178.888 176.117 -0.162 0.000 1.070 44 I CA 1.727 62.877 61.300 -0.250 0.000 1.327 44 I CB -1.848 35.986 38.000 -0.276 0.000 1.034 44 I HN 0.269 nan 8.210 nan 0.000 0.405 45 A N 0.268 122.992 122.820 -0.160 0.000 1.958 45 A HA -0.085 4.235 4.320 -0.000 0.000 0.221 45 A C 2.007 179.486 177.584 -0.176 0.000 1.178 45 A CA 2.170 54.098 52.037 -0.181 0.000 0.642 45 A CB -1.083 17.673 19.000 -0.408 0.000 0.816 45 A HN 0.812 nan 8.150 nan 0.000 0.453 46 G N -2.076 106.624 108.800 -0.167 0.000 2.165 46 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.226 46 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.226 46 G C 0.354 175.172 174.900 -0.136 0.000 1.035 46 G CA 0.228 45.252 45.100 -0.127 0.000 0.744 46 G HN 0.570 nan 8.290 nan 0.000 0.501 47 I N -0.225 120.239 120.570 -0.176 0.000 3.974 47 I HA 0.319 4.489 4.170 -0.000 0.000 0.334 47 I C 0.058 176.102 176.117 -0.120 0.000 1.437 47 I CA 0.039 61.235 61.300 -0.172 0.000 1.113 47 I CB 0.932 38.763 38.000 -0.282 0.000 1.063 47 I HN 0.021 nan 8.210 nan 0.000 0.400 48 V N 0.998 120.852 119.914 -0.099 0.000 2.739 48 V HA 0.166 4.286 4.120 -0.000 0.000 0.293 48 V C -0.541 175.520 176.094 -0.055 0.000 1.199 48 V CA -1.038 61.224 62.300 -0.064 0.000 0.931 48 V CB 2.138 33.931 31.823 -0.049 0.000 1.052 48 V HN 0.081 nan 8.190 nan 0.000 0.441 49 K N 5.959 126.335 120.400 -0.040 0.000 2.218 49 K HA 0.490 4.810 4.320 -0.000 0.000 0.276 49 K C -2.421 174.165 176.600 -0.022 0.000 1.022 49 K CA -1.443 54.824 56.287 -0.034 0.000 0.946 49 K CB 1.369 33.852 32.500 -0.028 0.000 1.000 49 K HN 0.396 nan 8.250 nan 0.000 0.468 50 P HA 0.072 nan 4.420 nan 0.000 0.279 50 P C -0.530 176.766 177.300 -0.006 0.000 1.252 50 P CA -0.328 62.767 63.100 -0.008 0.000 0.811 50 P CB 0.923 32.618 31.700 -0.007 0.000 1.035 51 D N 0.459 120.857 120.400 -0.002 0.000 2.084 51 D HA -0.075 4.565 4.640 -0.000 0.000 0.196 51 D C 1.061 177.357 176.300 -0.006 0.000 0.985 51 D CA 1.592 55.590 54.000 -0.004 0.000 0.826 51 D CB 0.279 41.076 40.800 -0.005 0.000 0.978 51 D HN 0.390 nan 8.370 nan 0.000 0.456 52 R N -0.558 119.940 120.500 -0.004 0.000 2.795 52 R HA 0.477 4.817 4.340 -0.000 0.000 0.275 52 R C -0.231 176.069 176.300 0.000 0.000 0.981 52 R CA 0.102 56.200 56.100 -0.004 0.000 0.917 52 R CB 2.073 32.370 30.300 -0.005 0.000 1.202 52 R HN 0.240 nan 8.270 nan 0.000 0.469 53 G N 1.567 110.367 108.800 0.000 0.000 2.631 53 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.504 53 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.504 53 G C -1.284 173.616 174.900 -0.000 0.000 1.306 53 G CA -0.102 45.000 45.100 0.005 0.000 0.897 53 G HN 0.792 nan 8.290 nan 0.000 0.520 54 E N -2.614 117.587 120.200 0.002 0.000 2.449 54 E HA 0.685 5.035 4.350 -0.000 0.000 0.278 54 E C -1.520 175.075 176.600 -0.009 0.000 0.992 54 E CA -1.167 55.228 56.400 -0.008 0.000 0.807 54 E CB 2.300 31.994 29.700 -0.011 0.000 1.350 54 E HN 0.883 nan 8.360 nan 0.000 0.462 55 V N 1.454 121.352 119.914 -0.028 0.000 2.325 55 V HA 0.366 4.486 4.120 -0.000 0.000 0.280 55 V C -0.490 175.572 176.094 -0.054 0.000 1.016 55 V CA -0.578 61.697 62.300 -0.041 0.000 0.818 55 V CB 0.954 32.734 31.823 -0.071 0.000 1.019 55 V HN 0.523 nan 8.190 nan 0.000 0.434 56 R N 3.850 124.321 120.500 -0.049 0.000 2.297 56 R HA 0.650 4.990 4.340 -0.000 0.000 0.308 56 R C -0.984 175.239 176.300 -0.129 0.000 1.029 56 R CA -0.662 55.396 56.100 -0.070 0.000 0.929 56 R CB 1.636 31.907 30.300 -0.047 0.000 1.046 56 R HN 0.498 nan 8.270 nan 0.000 0.461 57 L N 3.236 124.359 121.223 -0.167 0.000 2.415 57 L HA 0.268 4.608 4.340 -0.000 0.000 0.268 57 L C -0.263 176.449 176.870 -0.262 0.000 0.984 57 L CA 0.161 54.811 54.840 -0.316 0.000 0.853 57 L CB 0.953 42.829 42.059 -0.306 0.000 1.215 57 L HN 0.884 nan 8.230 nan 0.000 0.419 58 N N 3.690 122.222 118.700 -0.279 0.000 2.862 58 N HA -0.169 4.571 4.740 -0.000 0.000 0.248 58 N C 0.939 176.448 175.510 -0.002 0.000 1.116 58 N CA 0.857 53.888 53.050 -0.030 0.000 0.727 58 N CB -0.794 37.723 38.487 0.051 0.000 1.083 58 N HN 1.314 nan 8.380 nan 0.000 0.555 59 G N -1.494 107.289 108.800 -0.030 0.000 2.304 59 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.252 59 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.252 59 G C 0.245 175.133 174.900 -0.021 0.000 1.014 59 G CA 0.542 45.635 45.100 -0.012 0.000 0.619 59 G HN 1.153 nan 8.290 nan 0.000 0.525 60 A N 0.518 123.320 122.820 -0.030 0.000 2.363 60 A HA 0.532 4.852 4.320 -0.000 0.000 0.270 60 A C 0.206 177.765 177.584 -0.040 0.000 1.121 60 A CA 0.379 52.399 52.037 -0.028 0.000 0.800 60 A CB 0.522 19.509 19.000 -0.023 0.000 1.052 60 A HN 0.386 nan 8.150 nan 0.000 0.493 61 D N 2.190 122.572 120.400 -0.030 0.000 2.401 61 D HA 0.123 4.763 4.640 -0.000 0.000 0.254 61 D C 0.541 176.819 176.300 -0.037 0.000 1.192 61 D CA 0.248 54.229 54.000 -0.033 0.000 0.885 61 D CB 0.548 41.335 40.800 -0.023 0.000 1.147 61 D HN 0.456 nan 8.370 nan 0.000 0.478 62 I N 2.489 123.030 120.570 -0.048 0.000 3.939 62 I HA -0.152 4.018 4.170 -0.000 0.000 0.313 62 I C 1.888 177.977 176.117 -0.047 0.000 1.274 62 I CA 0.094 61.363 61.300 -0.051 0.000 1.301 62 I CB 0.214 38.173 38.000 -0.070 0.000 1.105 62 I HN 0.395 nan 8.210 nan 0.000 0.427 63 T N 2.661 117.188 114.554 -0.044 0.000 2.624 63 T HA -0.182 4.168 4.350 -0.000 0.000 0.266 63 T C -0.418 174.260 174.700 -0.036 0.000 1.050 63 T CA 1.911 63.986 62.100 -0.041 0.000 1.163 63 T CB -1.880 66.968 68.868 -0.032 0.000 0.861 63 T HN 0.323 nan 8.240 nan 0.000 0.443 64 P HA 0.068 nan 4.420 nan 0.000 0.225 64 P C 0.507 177.791 177.300 -0.027 0.000 1.148 64 P CA 0.571 63.656 63.100 -0.025 0.000 0.779 64 P CB -0.236 31.452 31.700 -0.020 0.000 0.780 65 L N 0.619 121.824 121.223 -0.030 0.000 2.453 65 L HA 0.254 4.594 4.340 -0.000 0.000 0.261 65 L C -2.079 174.771 176.870 -0.035 0.000 1.179 65 L CA -2.043 52.779 54.840 -0.030 0.000 0.813 65 L CB -0.068 41.972 42.059 -0.030 0.000 1.110 65 L HN -0.159 nan 8.230 nan 0.000 0.466 66 P HA 0.212 nan 4.420 nan 0.000 0.284 66 P C -2.122 175.156 177.300 -0.037 0.000 1.258 66 P CA -1.691 61.389 63.100 -0.033 0.000 0.824 66 P CB 0.463 32.150 31.700 -0.021 0.000 1.038 67 P HA -0.220 nan 4.420 nan 0.000 0.218 67 P C 0.846 178.132 177.300 -0.023 0.000 1.146 67 P CA 1.676 64.742 63.100 -0.058 0.000 0.813 67 P CB 0.032 31.679 31.700 -0.088 0.000 0.778 68 E N 0.621 120.816 120.200 -0.008 0.000 2.158 68 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 68 E C 1.911 178.516 176.600 0.009 0.000 0.982 68 E CA 0.532 56.940 56.400 0.013 0.000 0.823 68 E CB -0.495 29.216 29.700 0.019 0.000 0.766 68 E HN 0.290 nan 8.360 nan 0.000 0.468 69 R N 0.643 121.141 120.500 -0.003 0.000 2.300 69 R HA 0.181 4.521 4.340 -0.000 0.000 0.199 69 R C 0.678 176.974 176.300 -0.005 0.000 0.920 69 R CA -0.128 55.971 56.100 -0.003 0.000 1.046 69 R CB 0.308 30.604 30.300 -0.007 0.000 0.984 69 R HN 0.013 nan 8.270 nan 0.000 0.493 70 R N -0.775 119.719 120.500 -0.011 0.000 2.528 70 R HA 0.174 4.514 4.340 -0.000 0.000 0.271 70 R C 1.116 177.417 176.300 0.002 0.000 1.056 70 R CA -0.027 56.064 56.100 -0.015 0.000 1.117 70 R CB 0.753 31.033 30.300 -0.032 0.000 1.085 70 R HN 0.069 nan 8.270 nan 0.000 0.530 71 G N 1.878 110.684 108.800 0.010 0.000 2.777 71 G HA2 0.056 4.016 3.960 -0.000 0.000 0.211 71 G HA3 0.056 4.016 3.960 -0.000 0.000 0.211 71 G C 0.698 175.620 174.900 0.036 0.000 1.149 71 G CA -0.305 44.812 45.100 0.028 0.000 0.785 71 G HN 0.448 nan 8.290 nan 0.000 0.536 72 I N 1.637 122.226 120.570 0.031 0.000 3.017 72 I HA 0.088 4.258 4.170 -0.000 0.000 0.310 72 I C 1.079 177.234 176.117 0.063 0.000 1.220 72 I CA 0.335 61.663 61.300 0.047 0.000 1.450 72 I CB 0.310 38.333 38.000 0.039 0.000 1.317 72 I HN 0.048 nan 8.210 nan 0.000 0.570 73 G N 6.249 115.085 108.800 0.059 0.000 2.347 73 G HA2 0.488 4.448 3.960 -0.000 0.000 0.314 73 G HA3 0.488 4.448 3.960 -0.000 0.000 0.314 73 G C -1.118 173.837 174.900 0.091 0.000 1.126 73 G CA -0.308 44.820 45.100 0.048 0.000 0.929 73 G HN 0.413 nan 8.290 nan 0.000 0.441 74 F N 3.474 123.396 119.950 -0.047 0.000 2.450 74 F HA 0.695 5.222 4.527 -0.000 0.000 0.332 74 F C -0.516 175.253 175.800 -0.052 0.000 1.093 74 F CA -0.863 57.108 58.000 -0.048 0.000 1.003 74 F CB 2.230 41.206 39.000 -0.040 0.000 1.151 74 F HN 0.277 nan 8.300 nan 0.000 0.474 75 V N 7.391 126.773 119.914 -0.886 0.000 2.532 75 V HA 0.340 4.460 4.120 -0.000 0.000 0.294 75 V C -2.430 173.162 176.094 -0.837 0.000 1.036 75 V CA -1.271 60.660 62.300 -0.614 0.000 0.876 75 V CB 1.916 33.582 31.823 -0.262 0.000 1.012 75 V HN 0.628 nan 8.190 nan 0.000 0.432 76 P HA 0.233 nan 4.420 nan 0.000 0.288 76 P C -0.521 176.649 177.300 -0.217 0.000 1.267 76 P CA -0.546 62.364 63.100 -0.316 0.000 0.815 76 P CB 1.171 32.904 31.700 0.055 0.000 0.989 77 Q N 2.184 121.868 119.800 -0.193 0.000 3.130 77 Q HA -0.170 4.170 4.340 -0.000 0.000 0.382 77 Q C -0.553 175.269 176.000 -0.297 0.000 1.060 77 Q CA 1.171 56.845 55.803 -0.215 0.000 1.211 77 Q CB -0.844 27.818 28.738 -0.127 0.000 1.041 77 Q HN 0.394 nan 8.270 nan 0.000 0.440 78 D N 2.723 122.805 120.400 -0.529 0.000 3.620 78 D HA -0.206 4.434 4.640 -0.000 0.000 0.237 78 D C -1.126 174.866 176.300 -0.513 0.000 1.111 78 D CA 0.958 54.593 54.000 -0.607 0.000 1.070 78 D CB -1.015 39.619 40.800 -0.276 0.000 0.891 78 D HN 0.493 nan 8.370 nan 0.000 0.412 79 Y N -1.133 119.120 120.300 -0.079 0.000 3.142 79 Y HA 0.067 4.617 4.550 -0.000 0.000 0.347 79 Y C 1.529 177.376 175.900 -0.089 0.000 1.269 79 Y CA -0.003 58.033 58.100 -0.106 0.000 1.560 79 Y CB 0.319 38.707 38.460 -0.120 0.000 1.220 79 Y HN 0.373 nan 8.280 nan 0.000 0.626 80 A N 5.403 128.244 122.820 0.035 0.000 3.118 80 A HA 0.362 4.682 4.320 -0.000 0.000 0.256 80 A C -0.105 177.401 177.584 -0.129 0.000 1.667 80 A CA -0.542 51.489 52.037 -0.010 0.000 1.338 80 A CB -1.157 17.854 19.000 0.018 0.000 1.127 80 A HN 0.719 nan 8.150 nan 0.000 0.634 81 L N 0.911 122.094 121.223 -0.068 0.000 2.360 81 L HA 0.208 4.548 4.340 -0.000 0.000 0.276 81 L C -0.104 176.755 176.870 -0.019 0.000 1.121 81 L CA -0.180 54.567 54.840 -0.155 0.000 0.845 81 L CB 0.424 42.451 42.059 -0.054 0.000 1.143 81 L HN 0.533 nan 8.230 nan 0.000 0.452 82 F N 5.420 125.348 119.950 -0.035 0.000 2.504 82 F HA 0.035 4.562 4.527 -0.000 0.000 0.365 82 F C -0.801 174.995 175.800 -0.005 0.000 1.140 82 F CA -1.519 56.469 58.000 -0.020 0.000 1.077 82 F CB 0.259 39.149 39.000 -0.184 0.000 1.106 82 F HN 0.480 nan 8.300 nan 0.000 0.578 83 P HA -0.224 nan 4.420 nan 0.000 0.222 83 P C 0.843 178.260 177.300 0.195 0.000 1.147 83 P CA 1.575 64.791 63.100 0.192 0.000 0.790 83 P CB -0.143 31.659 31.700 0.171 0.000 0.780 84 H N -1.630 117.499 119.070 0.098 0.000 2.524 84 H HA 0.371 4.927 4.556 -0.000 0.000 0.280 84 H C 0.225 175.606 175.328 0.088 0.000 1.018 84 H CA -0.346 55.743 56.048 0.069 0.000 1.165 84 H CB -0.609 29.175 29.762 0.037 0.000 1.411 84 H HN 0.145 nan 8.280 nan 0.000 0.569 85 L N 1.661 122.773 121.223 -0.184 0.000 2.401 85 L HA 0.279 4.619 4.340 -0.000 0.000 0.266 85 L C 0.221 177.092 176.870 0.002 0.000 0.991 85 L CA -1.116 53.651 54.840 -0.123 0.000 0.818 85 L CB 2.391 44.353 42.059 -0.161 0.000 1.321 85 L HN 0.160 nan 8.230 nan 0.000 0.413 86 S N 0.835 116.558 115.700 0.037 0.000 2.584 86 S HA 0.161 4.631 4.470 -0.000 0.000 0.270 86 S C 1.246 175.890 174.600 0.073 0.000 1.346 86 S CA -0.796 57.438 58.200 0.057 0.000 1.018 86 S CB 1.450 64.690 63.200 0.067 0.000 0.899 86 S HN 0.356 nan 8.310 nan 0.000 0.542 87 V N 1.838 121.782 119.914 0.050 0.000 2.250 87 V HA -0.266 3.854 4.120 -0.000 0.000 0.253 87 V C 1.952 178.083 176.094 0.060 0.000 1.065 87 V CA 2.703 65.016 62.300 0.022 0.000 1.039 87 V CB -1.546 30.272 31.823 -0.009 0.000 0.647 87 V HN 0.961 nan 8.190 nan 0.000 0.446 88 Y N 1.119 121.406 120.300 -0.021 0.000 2.030 88 Y HA -0.309 4.241 4.550 -0.000 0.000 0.274 88 Y C 2.831 178.741 175.900 0.017 0.000 1.153 88 Y CA 2.193 60.288 58.100 -0.007 0.000 1.115 88 Y CB -0.254 38.204 38.460 -0.003 0.000 0.969 88 Y HN 0.069 nan 8.280 nan 0.000 0.488 89 R N 0.259 120.984 120.500 0.374 0.000 2.159 89 R HA -0.187 4.153 4.340 -0.000 0.000 0.237 89 R C 1.989 178.402 176.300 0.188 0.000 1.131 89 R CA 1.166 57.429 56.100 0.273 0.000 0.982 89 R CB -0.487 29.938 30.300 0.209 0.000 0.868 89 R HN 0.510 nan 8.270 nan 0.000 0.453 90 N N 1.051 119.825 118.700 0.124 0.000 2.062 90 N HA -0.095 4.645 4.740 -0.000 0.000 0.191 90 N C 1.937 177.468 175.510 0.034 0.000 1.042 90 N CA 1.237 54.340 53.050 0.088 0.000 0.845 90 N CB -0.103 38.366 38.487 -0.029 0.000 1.024 90 N HN 0.148 nan 8.380 nan 0.000 0.424 91 I N 1.388 121.927 120.570 -0.052 0.000 2.208 91 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 91 I C 2.372 178.440 176.117 -0.082 0.000 1.097 91 I CA 1.068 62.306 61.300 -0.104 0.000 1.363 91 I CB -0.311 37.585 38.000 -0.174 0.000 1.051 91 I HN 0.072 nan 8.210 nan 0.000 0.413 92 A N -0.069 122.678 122.820 -0.120 0.000 1.972 92 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 92 A C 1.243 178.855 177.584 0.047 0.000 1.169 92 A CA 0.579 52.559 52.037 -0.095 0.000 0.635 92 A CB -0.843 18.085 19.000 -0.120 0.000 0.810 92 A HN 0.450 nan 8.150 nan 0.000 0.446 93 Y N 0.150 120.473 120.300 0.038 0.000 2.717 93 Y HA 0.269 4.819 4.550 -0.000 0.000 0.330 93 Y C 1.400 177.343 175.900 0.072 0.000 1.217 93 Y CA 0.998 59.164 58.100 0.111 0.000 1.506 93 Y CB 0.288 38.926 38.460 0.296 0.000 1.268 93 Y HN 0.484 nan 8.280 nan 0.000 0.561 94 G N 4.343 113.209 108.800 0.111 0.000 2.184 94 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.206 94 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.206 94 G C 0.025 174.938 174.900 0.022 0.000 0.995 94 G CA 0.106 45.287 45.100 0.134 0.000 0.651 94 G HN 0.657 nan 8.290 nan 0.000 0.511 95 L N 0.255 121.462 121.223 -0.028 0.000 3.267 95 L HA 0.393 4.733 4.340 -0.000 0.000 0.289 95 L C 1.991 178.828 176.870 -0.053 0.000 1.260 95 L CA -0.249 54.571 54.840 -0.033 0.000 1.034 95 L CB 0.433 42.473 42.059 -0.032 0.000 1.413 95 L HN 0.192 nan 8.230 nan 0.000 0.594 96 R N 0.689 121.134 120.500 -0.092 0.000 2.285 96 R HA -0.049 4.291 4.340 -0.000 0.000 0.213 96 R C 1.227 177.494 176.300 -0.054 0.000 1.068 96 R CA 0.776 56.820 56.100 -0.093 0.000 1.004 96 R CB 0.138 30.351 30.300 -0.145 0.000 0.873 96 R HN 0.426 nan 8.270 nan 0.000 0.467 97 N N 0.211 118.887 118.700 -0.039 0.000 2.521 97 N HA -0.031 4.709 4.740 -0.000 0.000 0.188 97 N C 0.312 175.812 175.510 -0.016 0.000 1.146 97 N CA 0.345 53.381 53.050 -0.023 0.000 0.893 97 N CB 0.449 38.928 38.487 -0.014 0.000 0.975 97 N HN 0.006 nan 8.380 nan 0.000 0.451 98 V N 0.545 120.448 119.914 -0.018 0.000 3.842 98 V HA 0.316 4.436 4.120 -0.000 0.000 0.281 98 V C 0.222 176.312 176.094 -0.007 0.000 1.228 98 V CA -0.591 61.703 62.300 -0.010 0.000 0.897 98 V CB 1.042 32.860 31.823 -0.009 0.000 1.257 98 V HN 0.019 nan 8.190 nan 0.000 0.451 99 E N -0.529 119.671 120.200 0.000 0.000 2.356 99 E HA 0.384 4.734 4.350 -0.000 0.000 0.275 99 E C 0.112 176.720 176.600 0.014 0.000 0.904 99 E CA -0.787 55.616 56.400 0.005 0.000 0.757 99 E CB 2.807 32.510 29.700 0.005 0.000 1.232 99 E HN 0.509 nan 8.360 nan 0.000 0.442 100 R N 1.166 121.677 120.500 0.019 0.000 2.317 100 R HA -0.320 4.020 4.340 -0.000 0.000 0.222 100 R C 1.957 178.280 176.300 0.038 0.000 1.087 100 R CA 3.591 59.711 56.100 0.033 0.000 0.840 100 R CB -1.266 29.051 30.300 0.028 0.000 0.874 100 R HN 0.496 nan 8.270 nan 0.000 0.418 101 V N -0.651 119.282 119.914 0.030 0.000 2.251 101 V HA -0.386 3.734 4.120 -0.000 0.000 0.259 101 V C 2.298 178.410 176.094 0.031 0.000 1.078 101 V CA 2.748 65.066 62.300 0.030 0.000 1.072 101 V CB -1.293 30.543 31.823 0.021 0.000 0.681 101 V HN 0.668 nan 8.190 nan 0.000 0.454 102 E N 0.122 120.335 120.200 0.022 0.000 2.023 102 E HA -0.249 4.101 4.350 -0.000 0.000 0.196 102 E C 2.520 179.129 176.600 0.015 0.000 1.003 102 E CA 1.787 58.197 56.400 0.016 0.000 0.809 102 E CB -0.140 29.565 29.700 0.009 0.000 0.755 102 E HN 0.600 nan 8.360 nan 0.000 0.449 103 R N 0.347 120.856 120.500 0.015 0.000 2.094 103 R HA -0.203 4.137 4.340 -0.000 0.000 0.239 103 R C 2.311 178.615 176.300 0.006 0.000 1.137 103 R CA 1.777 57.878 56.100 0.002 0.000 0.943 103 R CB -0.512 29.798 30.300 0.016 0.000 0.850 103 R HN 0.281 nan 8.270 nan 0.000 0.433 104 D N 0.195 120.643 120.400 0.080 0.000 2.133 104 D HA -0.200 4.440 4.640 -0.000 0.000 0.195 104 D C 1.942 178.293 176.300 0.085 0.000 0.997 104 D CA 1.451 55.546 54.000 0.158 0.000 0.840 104 D CB 0.015 40.917 40.800 0.169 0.000 0.947 104 D HN 0.081 nan 8.370 nan 0.000 0.452 105 R N -0.217 120.313 120.500 0.050 0.000 2.070 105 R HA -0.018 4.322 4.340 -0.000 0.000 0.227 105 R C 2.544 178.851 176.300 0.011 0.000 1.147 105 R CA 1.033 57.154 56.100 0.034 0.000 0.924 105 R CB -0.140 30.177 30.300 0.028 0.000 0.827 105 R HN 0.108 nan 8.270 nan 0.000 0.431 106 R N 0.027 120.526 120.500 -0.002 0.000 2.178 106 R HA -0.195 4.145 4.340 -0.000 0.000 0.257 106 R C 2.192 178.468 176.300 -0.041 0.000 1.163 106 R CA 1.975 58.066 56.100 -0.015 0.000 0.981 106 R CB -0.570 29.717 30.300 -0.021 0.000 0.878 106 R HN 0.220 nan 8.270 nan 0.000 0.454 107 V N 0.675 120.537 119.914 -0.087 0.000 2.283 107 V HA -0.195 3.925 4.120 -0.000 0.000 0.243 107 V C 2.302 178.338 176.094 -0.096 0.000 1.039 107 V CA 1.617 63.821 62.300 -0.161 0.000 1.016 107 V CB -0.442 31.145 31.823 -0.393 0.000 0.650 107 V HN 0.332 nan 8.190 nan 0.000 0.449 108 R N 0.164 120.644 120.500 -0.034 0.000 2.193 108 R HA -0.136 4.204 4.340 -0.000 0.000 0.229 108 R C 2.131 178.446 176.300 0.025 0.000 1.110 108 R CA 1.278 57.391 56.100 0.022 0.000 0.988 108 R CB -0.309 30.032 30.300 0.069 0.000 0.871 108 R HN 0.663 nan 8.270 nan 0.000 0.458 109 E N 0.520 120.732 120.200 0.020 0.000 2.047 109 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 109 E C 2.045 178.674 176.600 0.049 0.000 0.987 109 E CA 0.872 57.294 56.400 0.036 0.000 0.799 109 E CB -0.035 29.686 29.700 0.035 0.000 0.752 109 E HN 0.194 nan 8.360 nan 0.000 0.449 110 M N 0.343 119.961 119.600 0.030 0.000 2.254 110 M HA -0.017 4.463 4.480 -0.000 0.000 0.265 110 M C 2.369 178.680 176.300 0.018 0.000 1.066 110 M CA 0.762 56.084 55.300 0.036 0.000 1.123 110 M CB -0.436 32.153 32.600 -0.019 0.000 1.388 110 M HN 0.100 nan 8.290 nan 0.000 0.425 111 A N -0.406 122.411 122.820 -0.005 0.000 1.972 111 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 111 A C 2.014 179.614 177.584 0.027 0.000 1.169 111 A CA 1.865 53.896 52.037 -0.011 0.000 0.635 111 A CB -0.506 18.485 19.000 -0.015 0.000 0.810 111 A HN 0.535 nan 8.150 nan 0.000 0.446 112 E N -0.206 120.024 120.200 0.050 0.000 2.086 112 E HA -0.024 4.326 4.350 -0.000 0.000 0.190 112 E C 1.694 178.350 176.600 0.093 0.000 0.975 112 E CA 0.640 57.083 56.400 0.072 0.000 0.813 112 E CB -0.020 29.720 29.700 0.066 0.000 0.768 112 E HN 0.505 nan 8.360 nan 0.000 0.457 113 K N -0.065 120.400 120.400 0.108 0.000 2.519 113 K HA -0.076 4.244 4.320 -0.000 0.000 0.196 113 K C 0.957 177.671 176.600 0.190 0.000 1.041 113 K CA 0.616 56.999 56.287 0.161 0.000 0.954 113 K CB 0.175 32.813 32.500 0.230 0.000 0.774 113 K HN 0.242 nan 8.250 nan 0.000 0.480 114 L N -0.862 120.439 121.223 0.129 0.000 3.135 114 L HA 0.200 4.540 4.340 -0.000 0.000 0.279 114 L C 0.430 177.355 176.870 0.093 0.000 1.200 114 L CA -0.317 54.590 54.840 0.112 0.000 1.016 114 L CB 1.113 43.201 42.059 0.049 0.000 1.391 114 L HN 0.178 nan 8.230 nan 0.000 0.588 115 G N 2.231 111.093 108.800 0.104 0.000 2.350 115 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.298 115 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.298 115 G C 0.531 175.522 174.900 0.151 0.000 1.037 115 G CA 0.863 46.044 45.100 0.135 0.000 1.074 115 G HN 0.636 nan 8.290 nan 0.000 0.511 116 I N -4.451 116.135 120.570 0.026 0.000 4.541 116 I HA 0.555 4.725 4.170 -0.000 0.000 0.337 116 I C 1.864 177.788 176.117 -0.323 0.000 1.338 116 I CA 0.380 61.541 61.300 -0.233 0.000 1.244 116 I CB -0.115 37.791 38.000 -0.156 0.000 1.417 116 I HN 0.241 nan 8.210 nan 0.000 0.501 117 A N 2.440 125.220 122.820 -0.067 0.000 2.255 117 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 117 A C 2.118 179.706 177.584 0.007 0.000 1.175 117 A CA 2.091 54.126 52.037 -0.003 0.000 0.682 117 A CB -1.277 17.763 19.000 0.067 0.000 0.784 117 A HN 0.830 nan 8.150 nan 0.000 0.482 118 H N -2.213 116.880 119.070 0.039 0.000 2.582 118 H HA 0.243 4.799 4.556 -0.000 0.000 0.269 118 H C 1.355 176.703 175.328 0.034 0.000 0.962 118 H CA 0.590 56.659 56.048 0.034 0.000 1.230 118 H CB -0.413 29.365 29.762 0.026 0.000 1.445 118 H HN 0.464 nan 8.280 nan 0.000 0.528 119 L N 1.157 122.093 121.223 -0.477 0.000 2.592 119 L HA 0.114 4.454 4.340 -0.000 0.000 0.227 119 L C 2.200 179.018 176.870 -0.087 0.000 1.127 119 L CA -0.092 54.611 54.840 -0.228 0.000 0.884 119 L CB -0.099 41.777 42.059 -0.304 0.000 1.065 119 L HN 0.103 nan 8.230 nan 0.000 0.457 120 L N 0.128 121.321 121.223 -0.050 0.000 2.211 120 L HA -0.305 4.035 4.340 -0.000 0.000 0.216 120 L C 1.695 178.609 176.870 0.073 0.000 1.092 120 L CA 1.284 56.159 54.840 0.058 0.000 0.767 120 L CB -0.340 41.794 42.059 0.125 0.000 0.894 120 L HN 0.424 nan 8.230 nan 0.000 0.437 121 D N -1.290 119.128 120.400 0.030 0.000 2.355 121 D HA 0.058 4.698 4.640 -0.000 0.000 0.206 121 D C 1.073 177.386 176.300 0.021 0.000 1.010 121 D CA 0.170 54.181 54.000 0.019 0.000 0.875 121 D CB 0.333 41.136 40.800 0.005 0.000 0.966 121 D HN 0.261 nan 8.370 nan 0.000 0.512 122 R N 0.924 121.435 120.500 0.019 0.000 2.801 122 R HA 0.310 4.650 4.340 -0.000 0.000 0.273 122 R C 0.490 176.804 176.300 0.022 0.000 1.080 122 R CA 0.172 56.284 56.100 0.021 0.000 1.197 122 R CB 0.864 31.176 30.300 0.020 0.000 1.109 122 R HN -0.163 nan 8.270 nan 0.000 0.535 123 K N 1.306 121.721 120.400 0.026 0.000 2.259 123 K HA 0.222 4.542 4.320 -0.000 0.000 0.249 123 K C -1.754 174.863 176.600 0.029 0.000 0.942 123 K CA -1.996 54.308 56.287 0.030 0.000 0.816 123 K CB 1.891 34.414 32.500 0.038 0.000 1.155 123 K HN 0.322 nan 8.250 nan 0.000 0.428 124 P HA -0.390 nan 4.420 nan 0.000 0.233 124 P C 1.021 178.343 177.300 0.036 0.000 1.141 124 P CA 2.262 65.380 63.100 0.030 0.000 0.951 124 P CB 0.063 31.789 31.700 0.044 0.000 0.778 125 A N 0.040 122.885 122.820 0.041 0.000 1.908 125 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 125 A C 2.342 179.947 177.584 0.035 0.000 1.181 125 A CA 1.957 54.017 52.037 0.039 0.000 0.627 125 A CB -1.179 17.844 19.000 0.038 0.000 0.818 125 A HN 0.175 nan 8.150 nan 0.000 0.445 126 R N -0.612 119.908 120.500 0.033 0.000 2.341 126 R HA 0.059 4.399 4.340 -0.000 0.000 0.213 126 R C -0.194 176.127 176.300 0.034 0.000 1.082 126 R CA 0.142 56.262 56.100 0.033 0.000 1.017 126 R CB -0.541 29.778 30.300 0.032 0.000 0.860 126 R HN 0.451 nan 8.270 nan 0.000 0.473 127 L N 1.244 122.486 121.223 0.031 0.000 2.375 127 L HA 0.151 4.491 4.340 -0.000 0.000 0.271 127 L C 0.803 177.696 176.870 0.038 0.000 1.107 127 L CA -0.555 54.303 54.840 0.030 0.000 0.806 127 L CB 1.298 43.366 42.059 0.015 0.000 1.146 127 L HN 0.048 nan 8.230 nan 0.000 0.447 128 S N 0.889 116.613 115.700 0.040 0.000 2.632 128 S HA 0.283 4.753 4.470 -0.000 0.000 0.267 128 S C 1.234 175.864 174.600 0.051 0.000 1.276 128 S CA -0.243 57.983 58.200 0.044 0.000 0.998 128 S CB 1.477 64.703 63.200 0.044 0.000 0.953 128 S HN 0.788 nan 8.310 nan 0.000 0.547 129 G N 1.225 110.063 108.800 0.063 0.000 2.599 129 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.219 129 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.219 129 G C 1.413 176.360 174.900 0.079 0.000 1.193 129 G CA 0.909 46.064 45.100 0.093 0.000 0.778 129 G HN 1.100 nan 8.290 nan 0.000 0.589 130 G N 0.417 109.249 108.800 0.053 0.000 2.440 130 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.218 130 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.218 130 G C 1.654 176.550 174.900 -0.007 0.000 1.154 130 G CA 1.229 46.346 45.100 0.029 0.000 0.767 130 G HN 0.559 nan 8.290 nan 0.000 0.552 131 E N 0.075 120.278 120.200 0.005 0.000 2.110 131 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 131 E C 2.760 179.316 176.600 -0.072 0.000 0.988 131 E CA 0.606 56.996 56.400 -0.017 0.000 0.804 131 E CB -0.087 29.619 29.700 0.010 0.000 0.745 131 E HN 0.381 nan 8.360 nan 0.000 0.458 132 R N 0.818 121.278 120.500 -0.066 0.000 2.070 132 R HA -0.180 4.160 4.340 -0.000 0.000 0.232 132 R C 2.507 178.573 176.300 -0.391 0.000 1.138 132 R CA 1.770 57.790 56.100 -0.134 0.000 0.936 132 R CB -0.373 29.944 30.300 0.030 0.000 0.839 132 R HN 0.243 nan 8.270 nan 0.000 0.429 133 Q N 0.301 119.811 119.800 -0.484 0.000 2.156 133 Q HA -0.251 4.089 4.340 -0.000 0.000 0.211 133 Q C 2.174 177.938 176.000 -0.395 0.000 0.995 133 Q CA 1.716 57.127 55.803 -0.652 0.000 0.877 133 Q CB -0.331 28.255 28.738 -0.253 0.000 0.920 133 Q HN 0.365 nan 8.270 nan 0.000 0.416 134 R N 0.221 120.587 120.500 -0.223 0.000 2.062 134 R HA -0.090 4.250 4.340 -0.000 0.000 0.231 134 R C 2.499 178.692 176.300 -0.179 0.000 1.136 134 R CA 1.556 57.566 56.100 -0.150 0.000 0.948 134 R CB -0.623 29.631 30.300 -0.076 0.000 0.845 134 R HN 0.120 nan 8.270 nan 0.000 0.430 135 V N 1.641 121.446 119.914 -0.182 0.000 2.282 135 V HA -0.302 3.818 4.120 -0.000 0.000 0.249 135 V C 2.588 178.553 176.094 -0.216 0.000 1.057 135 V CA 2.018 64.215 62.300 -0.173 0.000 1.032 135 V CB -1.059 30.674 31.823 -0.149 0.000 0.645 135 V HN 0.416 nan 8.190 nan 0.000 0.447 136 A N -0.054 122.587 122.820 -0.298 0.000 1.849 136 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 136 A C 2.304 179.731 177.584 -0.260 0.000 1.202 136 A CA 2.392 54.235 52.037 -0.323 0.000 0.629 136 A CB -0.773 17.894 19.000 -0.556 0.000 0.834 136 A HN 0.470 nan 8.150 nan 0.000 0.447 137 L N -1.017 120.048 121.223 -0.263 0.000 2.012 137 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 137 L C 3.156 179.889 176.870 -0.229 0.000 1.073 137 L CA 1.258 55.962 54.840 -0.227 0.000 0.748 137 L CB -0.611 41.329 42.059 -0.199 0.000 0.891 137 L HN 0.513 nan 8.230 nan 0.000 0.431 138 A N 0.523 123.223 122.820 -0.201 0.000 1.859 138 A HA -0.337 3.983 4.320 -0.000 0.000 0.218 138 A C 2.335 179.816 177.584 -0.173 0.000 1.209 138 A CA 2.505 54.434 52.037 -0.179 0.000 0.639 138 A CB -0.874 18.042 19.000 -0.139 0.000 0.835 138 A HN 0.530 nan 8.150 nan 0.000 0.450 139 R N -0.271 120.132 120.500 -0.163 0.000 2.127 139 R HA -0.049 4.291 4.340 -0.000 0.000 0.238 139 R C 2.049 178.277 176.300 -0.121 0.000 1.134 139 R CA 1.646 57.664 56.100 -0.136 0.000 0.975 139 R CB -0.453 29.751 30.300 -0.160 0.000 0.865 139 R HN 0.416 nan 8.270 nan 0.000 0.447 140 A N 0.948 123.679 122.820 -0.149 0.000 2.016 140 A HA 0.044 4.364 4.320 -0.000 0.000 0.217 140 A C 2.111 179.613 177.584 -0.137 0.000 1.162 140 A CA 0.755 52.717 52.037 -0.126 0.000 0.662 140 A CB -0.145 18.769 19.000 -0.143 0.000 0.812 140 A HN 0.345 nan 8.150 nan 0.000 0.450 141 L N -0.630 120.471 121.223 -0.203 0.000 2.202 141 L HA -0.039 4.301 4.340 -0.000 0.000 0.205 141 L C 2.183 178.958 176.870 -0.159 0.000 1.083 141 L CA 0.454 55.142 54.840 -0.254 0.000 0.790 141 L CB -0.457 41.296 42.059 -0.511 0.000 0.942 141 L HN 0.169 nan 8.230 nan 0.000 0.452 142 V N 0.463 120.302 119.914 -0.126 0.000 2.944 142 V HA -0.271 3.849 4.120 -0.000 0.000 0.265 142 V C 2.067 178.138 176.094 -0.038 0.000 1.125 142 V CA 1.481 63.740 62.300 -0.069 0.000 1.145 142 V CB -0.726 31.054 31.823 -0.071 0.000 0.725 142 V HN 0.409 nan 8.190 nan 0.000 0.510 143 I N -0.696 119.852 120.570 -0.037 0.000 3.684 143 I HA -0.019 4.151 4.170 -0.000 0.000 0.304 143 I C 0.818 176.933 176.117 -0.002 0.000 1.278 143 I CA 0.259 61.553 61.300 -0.010 0.000 1.272 143 I CB -0.287 37.715 38.000 0.003 0.000 1.029 143 I HN 0.391 nan 8.210 nan 0.000 0.458 144 Q N 0.834 120.628 119.800 -0.011 0.000 2.454 144 Q HA -0.140 4.200 4.340 -0.000 0.000 0.341 144 Q C -2.111 173.900 176.000 0.017 0.000 1.437 144 Q CA -0.337 55.472 55.803 0.010 0.000 0.935 144 Q CB -1.368 27.384 28.738 0.023 0.000 1.164 144 Q HN 0.345 nan 8.270 nan 0.000 0.373 145 P HA -0.091 nan 4.420 nan 0.000 0.264 145 P C 0.111 177.450 177.300 0.066 0.000 1.193 145 P CA 0.366 63.481 63.100 0.026 0.000 0.763 145 P CB 0.771 32.470 31.700 -0.000 0.000 0.810 146 R N 0.756 121.317 120.500 0.102 0.000 2.115 146 R HA -0.038 4.302 4.340 -0.000 0.000 0.230 146 R C 0.895 177.373 176.300 0.298 0.000 1.111 146 R CA 1.103 57.325 56.100 0.203 0.000 0.976 146 R CB -0.154 30.256 30.300 0.185 0.000 0.870 146 R HN 0.413 nan 8.270 nan 0.000 0.445 147 L N -1.346 119.989 121.223 0.187 0.000 2.389 147 L HA 0.541 4.881 4.340 -0.000 0.000 0.249 147 L C -2.010 174.906 176.870 0.077 0.000 1.083 147 L CA -1.096 53.856 54.840 0.188 0.000 0.876 147 L CB 1.881 44.036 42.059 0.159 0.000 1.489 147 L HN -0.160 nan 8.230 nan 0.000 0.412 148 L N 1.765 123.014 121.223 0.043 0.000 2.555 148 L HA 0.556 4.896 4.340 -0.000 0.000 0.264 148 L C -1.819 175.029 176.870 -0.036 0.000 0.972 148 L CA -0.033 54.795 54.840 -0.020 0.000 0.876 148 L CB 1.373 43.389 42.059 -0.072 0.000 1.216 148 L HN 0.481 nan 8.230 nan 0.000 0.415 149 L N 5.622 126.829 121.223 -0.027 0.000 2.307 149 L HA 0.675 5.015 4.340 -0.000 0.000 0.282 149 L C -0.761 175.985 176.870 -0.207 0.000 1.051 149 L CA -0.598 54.209 54.840 -0.055 0.000 0.804 149 L CB 1.398 43.502 42.059 0.075 0.000 1.197 149 L HN 0.519 nan 8.230 nan 0.000 0.431 150 L N 2.701 123.790 121.223 -0.224 0.000 2.466 150 L HA 0.592 4.932 4.340 -0.000 0.000 0.258 150 L C -1.567 175.118 176.870 -0.309 0.000 0.973 150 L CA -0.843 53.810 54.840 -0.311 0.000 0.826 150 L CB 2.575 44.446 42.059 -0.313 0.000 1.372 150 L HN 0.586 nan 8.230 nan 0.000 0.409 151 D N 0.789 121.016 120.400 -0.288 0.000 2.990 151 D HA 0.186 4.826 4.640 -0.000 0.000 0.227 151 D C -0.292 175.919 176.300 -0.147 0.000 1.249 151 D CA -0.452 53.433 54.000 -0.191 0.000 0.891 151 D CB 1.926 42.666 40.800 -0.100 0.000 1.647 151 D HN 0.571 nan 8.370 nan 0.000 0.530 152 E N 0.504 120.661 120.200 -0.071 0.000 2.403 152 E HA -0.157 4.193 4.350 -0.000 0.000 0.241 152 E C -1.524 175.053 176.600 -0.039 0.000 1.201 152 E CA 0.551 56.956 56.400 0.009 0.000 0.721 152 E CB -1.277 28.433 29.700 0.017 0.000 1.245 152 E HN 0.582 nan 8.360 nan 0.000 0.392 153 P HA -0.087 nan 4.420 nan 0.000 0.234 153 P C 1.158 178.547 177.300 0.148 0.000 1.167 153 P CA 0.781 63.911 63.100 0.050 0.000 0.763 153 P CB 0.147 31.869 31.700 0.036 0.000 0.835 154 L N -0.881 120.423 121.223 0.135 0.000 2.906 154 L HA 0.153 4.493 4.340 -0.000 0.000 0.255 154 L C 1.185 178.112 176.870 0.096 0.000 1.166 154 L CA -0.149 54.776 54.840 0.141 0.000 0.977 154 L CB 0.174 42.336 42.059 0.170 0.000 1.313 154 L HN -0.060 nan 8.230 nan 0.000 0.549 155 S N 0.478 116.224 115.700 0.077 0.000 2.600 155 S HA 0.473 4.943 4.470 -0.000 0.000 0.265 155 S C 1.105 175.732 174.600 0.045 0.000 1.325 155 S CA 0.062 58.311 58.200 0.082 0.000 1.002 155 S CB 1.426 64.678 63.200 0.087 0.000 0.921 155 S HN 0.405 nan 8.310 nan 0.000 0.554 156 A N -0.184 122.664 122.820 0.048 0.000 2.739 156 A HA 0.029 4.349 4.320 -0.000 0.000 0.296 156 A C 0.054 177.661 177.584 0.038 0.000 1.488 156 A CA 0.527 52.582 52.037 0.030 0.000 0.746 156 A CB -2.368 16.634 19.000 0.004 0.000 1.047 156 A HN 1.518 nan 8.150 nan 0.000 0.477 157 V N 0.441 120.382 119.914 0.046 0.000 2.711 157 V HA 0.420 4.540 4.120 -0.000 0.000 0.304 157 V C -0.063 176.054 176.094 0.038 0.000 1.097 157 V CA -0.293 62.035 62.300 0.047 0.000 0.906 157 V CB 2.037 33.897 31.823 0.062 0.000 1.015 157 V HN 0.832 nan 8.190 nan 0.000 0.427 158 D N 3.421 123.840 120.400 0.032 0.000 2.488 158 D HA 0.085 4.725 4.640 -0.000 0.000 0.238 158 D C 1.199 177.512 176.300 0.021 0.000 1.138 158 D CA 0.270 54.285 54.000 0.024 0.000 0.873 158 D CB 0.916 41.729 40.800 0.021 0.000 1.183 158 D HN 0.429 nan 8.370 nan 0.000 0.458 159 L N 2.454 123.686 121.223 0.015 0.000 1.991 159 L HA -0.320 4.020 4.340 -0.000 0.000 0.221 159 L C 2.435 179.311 176.870 0.009 0.000 1.079 159 L CA 2.190 57.035 54.840 0.009 0.000 0.778 159 L CB -0.768 41.292 42.059 0.002 0.000 0.893 159 L HN 0.583 nan 8.230 nan 0.000 0.437 160 K N 0.168 120.573 120.400 0.009 0.000 2.032 160 K HA -0.228 4.092 4.320 -0.000 0.000 0.218 160 K C 1.818 178.425 176.600 0.012 0.000 1.054 160 K CA 2.739 59.031 56.287 0.008 0.000 0.941 160 K CB -0.996 31.509 32.500 0.008 0.000 0.720 160 K HN 0.301 nan 8.250 nan 0.000 0.449 161 T N 0.758 115.324 114.554 0.019 0.000 2.746 161 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 161 T C 1.728 176.447 174.700 0.031 0.000 1.039 161 T CA 1.525 63.641 62.100 0.026 0.000 1.142 161 T CB -0.271 68.618 68.868 0.034 0.000 0.866 161 T HN 0.349 nan 8.240 nan 0.000 0.444 162 K N 0.745 121.163 120.400 0.030 0.000 2.015 162 K HA -0.200 4.120 4.320 -0.000 0.000 0.220 162 K C 2.582 179.196 176.600 0.024 0.000 1.055 162 K CA 1.849 58.156 56.287 0.033 0.000 0.951 162 K CB -0.891 31.623 32.500 0.023 0.000 0.725 162 K HN 0.376 nan 8.250 nan 0.000 0.449 163 G N 0.870 109.676 108.800 0.010 0.000 2.599 163 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.219 163 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.219 163 G C 1.536 176.441 174.900 0.009 0.000 1.193 163 G CA 2.109 47.210 45.100 0.002 0.000 0.778 163 G HN 0.382 nan 8.290 nan 0.000 0.589 164 V N -0.292 119.630 119.914 0.014 0.000 2.282 164 V HA -0.178 3.942 4.120 -0.000 0.000 0.249 164 V C 2.774 178.888 176.094 0.034 0.000 1.057 164 V CA 2.145 64.455 62.300 0.017 0.000 1.032 164 V CB -0.743 31.090 31.823 0.017 0.000 0.645 164 V HN 0.356 nan 8.190 nan 0.000 0.447 165 L N -0.873 120.377 121.223 0.045 0.000 2.046 165 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 165 L C 2.940 179.856 176.870 0.077 0.000 1.077 165 L CA 2.442 57.322 54.840 0.067 0.000 0.747 165 L CB -0.498 41.607 42.059 0.077 0.000 0.896 165 L HN 0.332 nan 8.230 nan 0.000 0.432 166 M N -0.693 118.936 119.600 0.049 0.000 2.080 166 M HA -0.249 4.231 4.480 -0.000 0.000 0.260 166 M C 2.068 178.387 176.300 0.032 0.000 1.068 166 M CA 1.803 57.117 55.300 0.023 0.000 1.109 166 M CB -0.668 31.914 32.600 -0.030 0.000 1.342 166 M HN 0.207 nan 8.290 nan 0.000 0.405 167 E N 0.470 120.689 120.200 0.032 0.000 2.118 167 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 167 E C 1.890 178.561 176.600 0.118 0.000 0.992 167 E CA 1.246 57.673 56.400 0.046 0.000 0.804 167 E CB -0.137 29.574 29.700 0.019 0.000 0.741 167 E HN 0.567 nan 8.360 nan 0.000 0.458 168 E N 0.386 120.665 120.200 0.131 0.000 2.150 168 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 168 E C 2.154 178.907 176.600 0.256 0.000 0.985 168 E CA 0.561 57.089 56.400 0.214 0.000 0.814 168 E CB 0.017 29.813 29.700 0.160 0.000 0.752 168 E HN 0.264 nan 8.360 nan 0.000 0.466 169 L N 0.526 121.872 121.223 0.205 0.000 2.027 169 L HA -0.177 4.163 4.340 -0.000 0.000 0.206 169 L C 2.564 179.612 176.870 0.297 0.000 1.074 169 L CA 1.180 56.178 54.840 0.262 0.000 0.745 169 L CB -0.337 41.906 42.059 0.307 0.000 0.898 169 L HN 0.048 nan 8.230 nan 0.000 0.433 170 R N -0.628 119.989 120.500 0.195 0.000 2.115 170 R HA -0.259 4.081 4.340 -0.000 0.000 0.239 170 R C 2.267 178.709 176.300 0.236 0.000 1.133 170 R CA 2.157 58.354 56.100 0.160 0.000 0.935 170 R CB -0.906 29.440 30.300 0.077 0.000 0.853 170 R HN 0.159 nan 8.270 nan 0.000 0.433 171 F N 1.636 121.643 119.950 0.095 0.000 2.043 171 F HA -0.262 4.265 4.527 -0.000 0.000 0.297 171 F C 2.147 178.037 175.800 0.148 0.000 1.121 171 F CA 1.585 59.639 58.000 0.091 0.000 1.199 171 F CB -0.722 38.321 39.000 0.072 0.000 0.968 171 F HN -0.239 nan 8.300 nan 0.000 0.478 172 V N 0.773 120.704 119.914 0.028 0.000 2.380 172 V HA -0.364 3.756 4.120 -0.000 0.000 0.251 172 V C 2.516 178.717 176.094 0.178 0.000 1.063 172 V CA 2.372 64.724 62.300 0.088 0.000 1.055 172 V CB -0.945 30.969 31.823 0.152 0.000 0.657 172 V HN 0.544 nan 8.190 nan 0.000 0.455 173 Q N -0.090 119.801 119.800 0.151 0.000 2.083 173 Q HA -0.175 4.165 4.340 -0.000 0.000 0.198 173 Q C 2.520 178.566 176.000 0.077 0.000 0.969 173 Q CA 1.412 57.301 55.803 0.144 0.000 0.838 173 Q CB 0.023 28.903 28.738 0.238 0.000 0.900 173 Q HN 0.589 nan 8.270 nan 0.000 0.436 174 R N 0.104 120.628 120.500 0.040 0.000 2.115 174 R HA -0.141 4.199 4.340 -0.000 0.000 0.230 174 R C 2.148 178.374 176.300 -0.124 0.000 1.111 174 R CA 1.339 57.435 56.100 -0.005 0.000 0.976 174 R CB -0.078 30.251 30.300 0.049 0.000 0.870 174 R HN 0.187 nan 8.270 nan 0.000 0.445 175 E N 0.285 120.296 120.200 -0.314 0.000 2.107 175 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 175 E C 0.700 176.926 176.600 -0.622 0.000 0.982 175 E CA 1.307 57.342 56.400 -0.609 0.000 0.809 175 E CB 0.070 29.053 29.700 -1.196 0.000 0.756 175 E HN 0.262 nan 8.360 nan 0.000 0.459 176 F N 0.572 120.413 119.950 -0.182 0.000 2.653 176 F HA 0.245 4.772 4.527 -0.000 0.000 0.304 176 F C -0.023 175.722 175.800 -0.091 0.000 1.092 176 F CA -0.195 57.733 58.000 -0.121 0.000 1.279 176 F CB 0.419 39.351 39.000 -0.113 0.000 1.044 176 F HN -0.219 nan 8.300 nan 0.000 0.564 177 D N 1.624 122.049 120.400 0.041 0.000 2.755 177 D HA -0.159 4.481 4.640 -0.000 0.000 0.227 177 D C -0.589 175.717 176.300 0.009 0.000 1.211 177 D CA 0.492 54.495 54.000 0.005 0.000 0.663 177 D CB -0.889 39.893 40.800 -0.031 0.000 0.983 177 D HN 0.006 nan 8.370 nan 0.000 0.407 178 V N 2.017 121.953 119.914 0.038 0.000 2.334 178 V HA 0.278 4.398 4.120 -0.000 0.000 0.281 178 V C -1.654 174.426 176.094 -0.023 0.000 1.016 178 V CA -1.429 60.874 62.300 0.005 0.000 0.832 178 V CB 1.942 33.768 31.823 0.005 0.000 0.999 178 V HN 0.033 nan 8.190 nan 0.000 0.439 179 P HA 0.172 nan 4.420 nan 0.000 0.266 179 P C -0.706 176.571 177.300 -0.038 0.000 1.193 179 P CA 0.336 63.427 63.100 -0.014 0.000 0.770 179 P CB 1.132 32.854 31.700 0.038 0.000 0.836 180 I N 2.136 122.624 120.570 -0.137 0.000 2.533 180 I HA 0.241 4.411 4.170 -0.000 0.000 0.290 180 I C -0.451 175.575 176.117 -0.153 0.000 1.056 180 I CA -1.070 60.072 61.300 -0.264 0.000 1.057 180 I CB 2.231 39.807 38.000 -0.707 0.000 1.240 180 I HN 0.129 nan 8.210 nan 0.000 0.423 181 L N 6.990 128.198 121.223 -0.024 0.000 2.301 181 L HA 0.424 4.764 4.340 -0.000 0.000 0.278 181 L C -0.835 176.078 176.870 0.072 0.000 1.022 181 L CA -0.182 54.719 54.840 0.102 0.000 0.854 181 L CB 0.413 42.567 42.059 0.158 0.000 1.226 181 L HN 0.504 nan 8.230 nan 0.000 0.429 182 H N 3.548 122.652 119.070 0.056 0.000 2.488 182 H HA 0.695 5.251 4.556 -0.000 0.000 0.322 182 H C -1.221 174.179 175.328 0.120 0.000 1.078 182 H CA -0.637 55.472 56.048 0.102 0.000 1.260 182 H CB 1.268 31.190 29.762 0.266 0.000 1.425 182 H HN 0.418 nan 8.280 nan 0.000 0.471 183 V N 5.985 125.921 119.914 0.037 0.000 2.417 183 V HA 0.459 4.579 4.120 -0.000 0.000 0.291 183 V C -0.136 176.048 176.094 0.150 0.000 1.024 183 V CA -0.445 61.924 62.300 0.115 0.000 0.861 183 V CB 1.327 33.184 31.823 0.058 0.000 0.985 183 V HN 0.985 nan 8.190 nan 0.000 0.436 184 T N 1.979 116.661 114.554 0.214 0.000 2.731 184 T HA 0.445 4.795 4.350 -0.000 0.000 0.300 184 T C 0.094 174.941 174.700 0.246 0.000 1.283 184 T CA -0.415 61.822 62.100 0.228 0.000 1.005 184 T CB 1.627 70.612 68.868 0.196 0.000 1.420 184 T HN 0.843 nan 8.240 nan 0.000 0.503 185 H N -0.760 118.406 119.070 0.161 0.000 3.058 185 H HA 0.376 4.932 4.556 -0.000 0.000 0.266 185 H C -0.762 174.697 175.328 0.219 0.000 1.135 185 H CA -0.252 55.935 56.048 0.232 0.000 1.174 185 H CB 0.351 30.218 29.762 0.174 0.000 1.581 185 H HN 0.485 nan 8.280 nan 0.000 0.553 186 D N 1.311 121.535 120.400 -0.293 0.000 2.329 186 D HA 0.208 4.848 4.640 -0.000 0.000 0.232 186 D C 1.297 177.555 176.300 -0.070 0.000 1.088 186 D CA -0.507 53.345 54.000 -0.246 0.000 0.835 186 D CB 1.315 41.922 40.800 -0.321 0.000 1.078 186 D HN 0.053 nan 8.370 nan 0.000 0.495 187 L N 3.689 124.877 121.223 -0.058 0.000 1.990 187 L HA -0.196 4.144 4.340 -0.000 0.000 0.213 187 L C 2.263 179.124 176.870 -0.014 0.000 1.072 187 L CA 0.979 55.812 54.840 -0.012 0.000 0.755 187 L CB -0.492 41.548 42.059 -0.030 0.000 0.889 187 L HN 0.651 nan 8.230 nan 0.000 0.432 188 I N -0.141 120.405 120.570 -0.039 0.000 2.227 188 I HA -0.378 3.792 4.170 -0.000 0.000 0.250 188 I C 2.458 178.544 176.117 -0.051 0.000 1.087 188 I CA 1.594 62.871 61.300 -0.039 0.000 1.352 188 I CB -0.362 37.611 38.000 -0.044 0.000 1.043 188 I HN 0.394 nan 8.210 nan 0.000 0.425 189 E N 0.490 120.653 120.200 -0.062 0.000 2.076 189 E HA -0.110 4.240 4.350 -0.000 0.000 0.190 189 E C 2.383 178.908 176.600 -0.124 0.000 0.979 189 E CA 0.996 57.334 56.400 -0.103 0.000 0.807 189 E CB -0.125 29.522 29.700 -0.088 0.000 0.761 189 E HN 0.527 nan 8.360 nan 0.000 0.454 190 A N 1.889 124.679 122.820 -0.051 0.000 1.845 190 A HA -0.152 4.168 4.320 -0.000 0.000 0.215 190 A C 2.460 180.022 177.584 -0.037 0.000 1.195 190 A CA 1.865 53.890 52.037 -0.020 0.000 0.616 190 A CB -0.863 18.164 19.000 0.045 0.000 0.832 190 A HN 0.285 nan 8.150 nan 0.000 0.443 191 A N -1.388 121.428 122.820 -0.007 0.000 1.978 191 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 191 A C 2.106 179.666 177.584 -0.040 0.000 1.170 191 A CA 2.086 54.126 52.037 0.005 0.000 0.636 191 A CB -0.433 18.587 19.000 0.033 0.000 0.810 191 A HN 0.446 nan 8.150 nan 0.000 0.448 192 M N -1.555 117.997 119.600 -0.079 0.000 2.514 192 M HA 0.221 4.701 4.480 -0.000 0.000 0.258 192 M C 1.478 177.669 176.300 -0.181 0.000 1.119 192 M CA 1.014 56.251 55.300 -0.105 0.000 1.111 192 M CB -0.567 31.975 32.600 -0.097 0.000 1.390 192 M HN 0.422 nan 8.290 nan 0.000 0.475 193 L N -1.543 119.518 121.223 -0.271 0.000 2.694 193 L HA 0.377 4.717 4.340 -0.000 0.000 0.228 193 L C 1.067 177.651 176.870 -0.477 0.000 1.048 193 L CA -0.217 54.316 54.840 -0.513 0.000 0.887 193 L CB -0.402 41.123 42.059 -0.889 0.000 1.265 193 L HN -0.027 nan 8.230 nan 0.000 0.492 194 A N 0.656 123.332 122.820 -0.240 0.000 2.531 194 A HA 0.037 4.357 4.320 -0.000 0.000 0.236 194 A C 0.274 177.863 177.584 0.008 0.000 1.062 194 A CA 0.249 52.268 52.037 -0.030 0.000 0.760 194 A CB 0.068 19.093 19.000 0.043 0.000 0.995 194 A HN 0.265 nan 8.150 nan 0.000 0.501 195 D N 0.500 120.952 120.400 0.087 0.000 2.388 195 D HA 0.126 4.766 4.640 -0.000 0.000 0.208 195 D C 0.250 176.590 176.300 0.067 0.000 1.035 195 D CA 0.932 54.974 54.000 0.071 0.000 0.875 195 D CB 0.456 41.315 40.800 0.099 0.000 0.984 195 D HN 0.751 nan 8.370 nan 0.000 0.508 196 E N -0.186 120.072 120.200 0.095 0.000 2.408 196 E HA 0.542 4.892 4.350 -0.000 0.000 0.275 196 E C -1.277 175.387 176.600 0.106 0.000 0.935 196 E CA -0.762 55.687 56.400 0.082 0.000 0.775 196 E CB 3.493 33.244 29.700 0.084 0.000 1.277 196 E HN -0.298 nan 8.360 nan 0.000 0.455 197 V N 1.156 121.119 119.914 0.080 0.000 2.623 197 V HA 0.608 4.728 4.120 -0.000 0.000 0.304 197 V C -0.538 175.611 176.094 0.090 0.000 1.054 197 V CA -0.585 61.768 62.300 0.088 0.000 0.882 197 V CB 1.582 33.426 31.823 0.034 0.000 1.002 197 V HN 0.821 nan 8.190 nan 0.000 0.424 198 A N 4.215 127.111 122.820 0.128 0.000 2.269 198 A HA 0.971 5.291 4.320 -0.000 0.000 0.327 198 A C -0.899 176.695 177.584 0.015 0.000 1.112 198 A CA -0.667 51.434 52.037 0.106 0.000 0.865 198 A CB 1.823 20.934 19.000 0.184 0.000 1.227 198 A HN 0.845 nan 8.150 nan 0.000 0.498 199 V N 1.346 121.234 119.914 -0.044 0.000 2.532 199 V HA 0.310 4.430 4.120 -0.000 0.000 0.294 199 V C -0.479 175.508 176.094 -0.178 0.000 1.036 199 V CA -0.049 62.182 62.300 -0.116 0.000 0.876 199 V CB 1.245 33.017 31.823 -0.084 0.000 1.012 199 V HN 0.940 nan 8.190 nan 0.000 0.432 200 M N 5.325 124.784 119.600 -0.235 0.000 2.318 200 M HA 0.683 5.163 4.480 -0.000 0.000 0.347 200 M C -1.340 174.826 176.300 -0.224 0.000 1.175 200 M CA -0.425 54.740 55.300 -0.225 0.000 1.075 200 M CB 1.358 33.816 32.600 -0.237 0.000 1.614 200 M HN 0.514 nan 8.290 nan 0.000 0.456 201 L N 4.816 125.950 121.223 -0.150 0.000 2.611 201 L HA 0.322 4.662 4.340 -0.000 0.000 0.263 201 L C -0.407 176.438 176.870 -0.042 0.000 0.969 201 L CA -0.558 54.214 54.840 -0.113 0.000 0.894 201 L CB 1.449 43.436 42.059 -0.120 0.000 1.229 201 L HN 0.849 nan 8.230 nan 0.000 0.416 202 N N 2.761 121.481 118.700 0.033 0.000 2.780 202 N HA -0.177 4.563 4.740 -0.000 0.000 0.247 202 N C 0.968 176.473 175.510 -0.008 0.000 1.076 202 N CA 1.148 54.255 53.050 0.095 0.000 0.688 202 N CB -0.371 38.127 38.487 0.019 0.000 0.957 202 N HN 1.171 nan 8.380 nan 0.000 0.551 203 G N -0.176 108.683 108.800 0.098 0.000 2.284 203 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.261 203 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.261 203 G C 0.121 174.952 174.900 -0.115 0.000 0.997 203 G CA 0.946 46.002 45.100 -0.073 0.000 0.621 203 G HN 0.659 nan 8.290 nan 0.000 0.534 204 R N 0.270 120.705 120.500 -0.109 0.000 2.460 204 R HA 0.648 4.988 4.340 -0.000 0.000 0.303 204 R C 0.075 176.304 176.300 -0.119 0.000 0.968 204 R CA -0.994 55.043 56.100 -0.104 0.000 0.889 204 R CB 0.445 30.694 30.300 -0.084 0.000 1.123 204 R HN 0.177 nan 8.270 nan 0.000 0.455 205 I N 6.234 126.727 120.570 -0.128 0.000 2.243 205 I HA 0.001 4.171 4.170 -0.000 0.000 0.297 205 I C 1.466 177.545 176.117 -0.064 0.000 1.161 205 I CA -0.316 60.901 61.300 -0.137 0.000 1.298 205 I CB 1.020 38.927 38.000 -0.154 0.000 1.475 205 I HN 0.626 nan 8.210 nan 0.000 0.561 206 V N 4.854 124.726 119.914 -0.070 0.000 2.220 206 V HA -0.242 3.878 4.120 -0.000 0.000 0.250 206 V C 0.868 176.949 176.094 -0.021 0.000 1.056 206 V CA 1.846 64.120 62.300 -0.043 0.000 1.016 206 V CB -0.526 31.268 31.823 -0.049 0.000 0.639 206 V HN 0.723 nan 8.190 nan 0.000 0.446 207 E N -1.800 118.388 120.200 -0.020 0.000 2.372 207 E HA 0.543 4.893 4.350 -0.000 0.000 0.279 207 E C -0.743 175.864 176.600 0.010 0.000 0.946 207 E CA -0.654 55.744 56.400 -0.003 0.000 0.769 207 E CB 2.767 32.461 29.700 -0.010 0.000 1.230 207 E HN 0.244 nan 8.360 nan 0.000 0.442 208 K N 0.727 121.140 120.400 0.022 0.000 2.395 208 K HA 0.823 5.143 4.320 -0.000 0.000 0.247 208 K C -0.396 176.208 176.600 0.007 0.000 0.973 208 K CA -0.305 56.005 56.287 0.038 0.000 0.828 208 K CB 1.965 34.508 32.500 0.072 0.000 1.272 208 K HN 0.654 nan 8.250 nan 0.000 0.439 209 G N 1.798 110.603 108.800 0.008 0.000 2.534 209 G HA2 0.085 4.045 3.960 -0.000 0.000 0.142 209 G HA3 0.085 4.045 3.960 -0.000 0.000 0.142 209 G C -1.641 173.254 174.900 -0.008 0.000 1.178 209 G CA -0.718 44.378 45.100 -0.007 0.000 1.037 209 G HN 0.445 nan 8.290 nan 0.000 0.474 210 K N 0.489 120.873 120.400 -0.026 0.000 2.259 210 K HA 0.596 4.916 4.320 -0.000 0.000 0.252 210 K C 1.202 177.750 176.600 -0.087 0.000 0.936 210 K CA -0.870 55.400 56.287 -0.028 0.000 0.810 210 K CB 2.741 35.238 32.500 -0.004 0.000 1.143 210 K HN 0.331 nan 8.250 nan 0.000 0.427 211 L N 2.057 123.217 121.223 -0.104 0.000 1.976 211 L HA -0.346 3.994 4.340 -0.000 0.000 0.223 211 L C 2.225 178.900 176.870 -0.326 0.000 1.081 211 L CA 1.919 56.593 54.840 -0.277 0.000 0.784 211 L CB -0.407 41.611 42.059 -0.069 0.000 0.896 211 L HN 0.690 nan 8.230 nan 0.000 0.438 212 K N -0.253 120.177 120.400 0.050 0.000 2.052 212 K HA -0.280 4.040 4.320 -0.000 0.000 0.215 212 K C 1.917 178.574 176.600 0.096 0.000 1.053 212 K CA 2.214 58.631 56.287 0.217 0.000 0.934 212 K CB -0.313 32.275 32.500 0.147 0.000 0.717 212 K HN 0.437 nan 8.250 nan 0.000 0.450 213 E N 0.756 120.958 120.200 0.003 0.000 2.085 213 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 213 E C 2.111 178.678 176.600 -0.055 0.000 0.994 213 E CA 1.099 57.494 56.400 -0.009 0.000 0.801 213 E CB -0.173 29.517 29.700 -0.017 0.000 0.743 213 E HN 0.249 nan 8.360 nan 0.000 0.453 214 L N -0.002 121.112 121.223 -0.182 0.000 2.127 214 L HA -0.183 4.157 4.340 -0.000 0.000 0.211 214 L C 2.089 178.831 176.870 -0.213 0.000 1.089 214 L CA 1.011 55.708 54.840 -0.239 0.000 0.757 214 L CB -0.403 41.441 42.059 -0.358 0.000 0.899 214 L HN 0.117 nan 8.230 nan 0.000 0.434 215 F N -0.042 119.928 119.950 0.032 0.000 2.025 215 F HA -0.222 4.305 4.527 -0.000 0.000 0.291 215 F C 2.972 178.785 175.800 0.022 0.000 1.150 215 F CA 1.164 59.180 58.000 0.026 0.000 1.166 215 F CB -0.974 38.035 39.000 0.015 0.000 0.995 215 F HN 0.080 nan 8.300 nan 0.000 0.474 216 S N 1.333 117.176 115.700 0.239 0.000 2.393 216 S HA -0.333 4.137 4.470 -0.000 0.000 0.235 216 S C 1.638 176.289 174.600 0.085 0.000 1.061 216 S CA 1.018 59.295 58.200 0.128 0.000 1.129 216 S CB -1.544 61.714 63.200 0.097 0.000 1.011 216 S HN 0.324 nan 8.310 nan 0.000 0.436 217 A N 2.448 125.305 122.820 0.062 0.000 3.046 217 A HA 0.271 4.591 4.320 -0.000 0.000 0.259 217 A C 0.315 177.926 177.584 0.044 0.000 1.843 217 A CA -0.307 51.753 52.037 0.040 0.000 1.451 217 A CB -0.715 18.297 19.000 0.020 0.000 1.025 217 A HN 0.549 nan 8.150 nan 0.000 0.625 218 K N 1.512 121.948 120.400 0.060 0.000 2.402 218 K HA 0.069 4.389 4.320 -0.000 0.000 0.285 218 K C -0.090 176.538 176.600 0.046 0.000 1.054 218 K CA -0.102 56.224 56.287 0.064 0.000 1.001 218 K CB 0.348 32.891 32.500 0.073 0.000 0.946 218 K HN 0.510 nan 8.250 nan 0.000 0.473 219 N N 2.261 120.987 118.700 0.043 0.000 2.273 219 N HA 0.038 4.778 4.740 -0.000 0.000 0.231 219 N C 0.858 176.390 175.510 0.037 0.000 1.134 219 N CA 0.343 53.413 53.050 0.033 0.000 0.856 219 N CB 1.269 39.771 38.487 0.024 0.000 1.068 219 N HN 0.913 nan 8.380 nan 0.000 0.510 220 G N 1.492 110.320 108.800 0.047 0.000 2.205 220 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.269 220 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.269 220 G C 0.745 175.678 174.900 0.055 0.000 0.977 220 G CA 1.307 46.436 45.100 0.049 0.000 0.652 220 G HN 0.507 nan 8.290 nan 0.000 0.539 221 E N -1.422 118.813 120.200 0.058 0.000 2.629 221 E HA 0.240 4.590 4.350 -0.000 0.000 0.197 221 E C 2.374 179.032 176.600 0.096 0.000 0.955 221 E CA 0.439 56.875 56.400 0.061 0.000 1.191 221 E CB 0.115 29.833 29.700 0.031 0.000 1.175 221 E HN 0.249 nan 8.360 nan 0.000 0.501 222 V N 1.740 121.703 119.914 0.081 0.000 2.667 222 V HA -0.106 4.014 4.120 -0.000 0.000 0.252 222 V C 2.320 178.513 176.094 0.166 0.000 1.065 222 V CA 1.586 63.956 62.300 0.117 0.000 1.083 222 V CB -0.341 31.514 31.823 0.054 0.000 0.692 222 V HN 0.393 nan 8.190 nan 0.000 0.468 223 A N -0.032 122.862 122.820 0.124 0.000 1.877 223 A HA -0.264 4.056 4.320 -0.000 0.000 0.216 223 A C 2.281 179.952 177.584 0.145 0.000 1.186 223 A CA 1.988 54.106 52.037 0.135 0.000 0.620 223 A CB -0.494 18.565 19.000 0.098 0.000 0.822 223 A HN 0.579 nan 8.150 nan 0.000 0.443 224 E N -1.271 119.008 120.200 0.131 0.000 2.038 224 E HA -0.233 4.117 4.350 -0.000 0.000 0.195 224 E C 1.821 178.514 176.600 0.154 0.000 1.000 224 E CA 1.560 58.033 56.400 0.122 0.000 0.803 224 E CB -0.304 29.464 29.700 0.113 0.000 0.750 224 E HN 0.555 nan 8.360 nan 0.000 0.448 225 F N 1.322 121.306 119.950 0.057 0.000 2.069 225 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 225 F C 1.853 177.707 175.800 0.091 0.000 1.113 225 F CA 1.455 59.492 58.000 0.062 0.000 1.214 225 F CB -0.157 38.872 39.000 0.048 0.000 0.978 225 F HN 0.013 nan 8.300 nan 0.000 0.474 226 L N 0.388 121.689 121.223 0.131 0.000 2.610 226 L HA -0.051 4.289 4.340 -0.000 0.000 0.232 226 L C 2.246 179.210 176.870 0.156 0.000 1.149 226 L CA 0.821 55.751 54.840 0.150 0.000 0.872 226 L CB -1.041 41.215 42.059 0.328 0.000 0.992 226 L HN 0.317 nan 8.230 nan 0.000 0.447 227 S N 0.009 115.742 115.700 0.054 0.000 2.555 227 S HA -0.056 4.414 4.470 -0.000 0.000 0.230 227 S C 2.001 176.569 174.600 -0.052 0.000 0.978 227 S CA 0.571 58.779 58.200 0.013 0.000 0.934 227 S CB -0.048 63.163 63.200 0.019 0.000 0.766 227 S HN 0.365 nan 8.310 nan 0.000 0.533 228 A N 2.091 124.852 122.820 -0.097 0.000 2.225 228 A HA 0.010 4.330 4.320 -0.000 0.000 0.215 228 A C 2.168 179.692 177.584 -0.100 0.000 1.164 228 A CA 0.577 52.546 52.037 -0.114 0.000 0.710 228 A CB -0.459 18.433 19.000 -0.180 0.000 0.780 228 A HN 0.413 nan 8.150 nan 0.000 0.473 229 R N 1.049 121.482 120.500 -0.112 0.000 2.105 229 R HA -0.138 4.202 4.340 -0.000 0.000 0.239 229 R C 1.468 177.687 176.300 -0.134 0.000 1.135 229 R CA 1.449 57.452 56.100 -0.162 0.000 0.967 229 R CB -1.009 29.086 30.300 -0.342 0.000 0.861 229 R HN 0.662 nan 8.270 nan 0.000 0.442 230 N N 1.206 119.838 118.700 -0.113 0.000 2.069 230 N HA -0.152 4.588 4.740 -0.000 0.000 0.191 230 N C 2.060 177.530 175.510 -0.067 0.000 1.031 230 N CA 1.266 54.265 53.050 -0.085 0.000 0.852 230 N CB -0.528 37.920 38.487 -0.065 0.000 1.018 230 N HN 0.246 nan 8.380 nan 0.000 0.423 231 L N 0.709 121.896 121.223 -0.061 0.000 2.083 231 L HA -0.091 4.249 4.340 -0.000 0.000 0.209 231 L C 2.385 179.225 176.870 -0.050 0.000 1.083 231 L CA 0.823 55.634 54.840 -0.049 0.000 0.752 231 L CB -0.563 41.469 42.059 -0.045 0.000 0.899 231 L HN 0.094 nan 8.230 nan 0.000 0.433 232 L N -0.478 120.709 121.223 -0.061 0.000 2.141 232 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 232 L C 2.483 179.319 176.870 -0.057 0.000 1.094 232 L CA 1.033 55.839 54.840 -0.057 0.000 0.763 232 L CB -0.269 41.751 42.059 -0.064 0.000 0.908 232 L HN 0.290 nan 8.230 nan 0.000 0.437 233 L N -0.680 120.503 121.223 -0.068 0.000 2.095 233 L HA -0.159 4.181 4.340 -0.000 0.000 0.204 233 L C 2.563 179.404 176.870 -0.048 0.000 1.080 233 L CA 1.126 55.928 54.840 -0.063 0.000 0.759 233 L CB -0.463 41.549 42.059 -0.079 0.000 0.914 233 L HN 0.170 nan 8.230 nan 0.000 0.439 234 K N -0.080 120.293 120.400 -0.045 0.000 2.103 234 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 234 K C 2.055 178.638 176.600 -0.029 0.000 1.048 234 K CA 1.163 57.430 56.287 -0.035 0.000 0.930 234 K CB -0.273 32.208 32.500 -0.032 0.000 0.716 234 K HN 0.099 nan 8.250 nan 0.000 0.444 235 V N 1.774 121.669 119.914 -0.031 0.000 2.358 235 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 235 V C 2.488 178.567 176.094 -0.024 0.000 1.047 235 V CA 2.216 64.501 62.300 -0.025 0.000 1.035 235 V CB -0.522 31.285 31.823 -0.026 0.000 0.658 235 V HN 0.440 nan 8.190 nan 0.000 0.452 236 S N 0.064 115.746 115.700 -0.029 0.000 2.399 236 S HA -0.242 4.228 4.470 -0.000 0.000 0.231 236 S C 1.881 176.467 174.600 -0.024 0.000 1.022 236 S CA 1.433 59.617 58.200 -0.027 0.000 0.983 236 S CB -0.392 62.789 63.200 -0.032 0.000 0.803 236 S HN 0.639 nan 8.310 nan 0.000 0.480 237 K N 1.263 121.648 120.400 -0.025 0.000 2.001 237 K HA 0.151 4.471 4.320 -0.000 0.000 0.208 237 K C 2.069 178.658 176.600 -0.018 0.000 1.048 237 K CA 1.550 57.824 56.287 -0.022 0.000 0.932 237 K CB -0.480 32.006 32.500 -0.024 0.000 0.715 237 K HN 0.378 nan 8.250 nan 0.000 0.437 238 I N 1.535 122.094 120.570 -0.018 0.000 2.657 238 I HA -0.169 4.001 4.170 -0.000 0.000 0.261 238 I C 0.579 176.688 176.117 -0.013 0.000 1.212 238 I CA 0.781 62.072 61.300 -0.015 0.000 1.453 238 I CB -0.316 37.676 38.000 -0.014 0.000 1.092 238 I HN 0.065 nan 8.210 nan 0.000 0.452 239 L N 0.297 121.511 121.223 -0.014 0.000 2.346 239 L HA 0.387 4.727 4.340 -0.000 0.000 0.274 239 L C -0.247 176.615 176.870 -0.013 0.000 1.007 239 L CA -1.001 53.832 54.840 -0.013 0.000 0.818 239 L CB 1.207 43.258 42.059 -0.013 0.000 1.284 239 L HN -0.015 nan 8.230 nan 0.000 0.424 240 D N 0.000 120.393 120.400 -0.011 0.000 6.856 240 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 240 D CA 0.000 53.993 54.000 -0.011 0.000 0.868 240 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 240 D HN 0.000 nan 8.370 nan 0.000 0.683