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_G 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 0.045 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 F N 3.171 123.109 119.950 -0.021 0.000 2.095 2 F HA 0.015 4.542 4.527 -0.000 0.000 0.298 2 F C 0.447 176.249 175.800 0.004 0.000 1.104 2 F CA 1.643 59.641 58.000 -0.004 0.000 1.232 2 F CB 0.316 39.319 39.000 0.005 0.000 0.987 2 F HN 0.510 nan 8.300 nan 0.000 0.475 3 L N 1.357 122.530 121.223 -0.084 0.000 2.349 3 L HA 0.406 4.746 4.340 -0.000 0.000 0.278 3 L C -1.145 175.696 176.870 -0.049 0.000 0.996 3 L CA -0.485 54.262 54.840 -0.156 0.000 0.825 3 L CB 1.439 43.457 42.059 -0.069 0.000 1.243 3 L HN -0.100 nan 8.230 nan 0.000 0.412 4 K N 4.383 124.761 120.400 -0.036 0.000 2.270 4 K HA 0.803 5.123 4.320 -0.000 0.000 0.255 4 K C -1.581 175.063 176.600 0.073 0.000 0.936 4 K CA -0.887 55.406 56.287 0.010 0.000 0.809 4 K CB 2.673 35.167 32.500 -0.011 0.000 1.131 4 K HN 0.409 nan 8.250 nan 0.000 0.427 5 V N 3.147 123.163 119.914 0.170 0.000 2.532 5 V HA 0.345 4.465 4.120 -0.000 0.000 0.294 5 V C -0.880 175.330 176.094 0.194 0.000 1.036 5 V CA -0.791 61.620 62.300 0.185 0.000 0.876 5 V CB 1.560 33.542 31.823 0.265 0.000 1.012 5 V HN 0.714 nan 8.190 nan 0.000 0.432 6 R N 3.824 124.390 120.500 0.110 0.000 2.435 6 R HA 0.853 5.193 4.340 -0.000 0.000 0.308 6 R C -0.850 175.489 176.300 0.065 0.000 0.975 6 R CA -0.031 56.123 56.100 0.090 0.000 0.867 6 R CB 1.618 31.951 30.300 0.056 0.000 1.171 6 R HN 0.887 nan 8.270 nan 0.000 0.470 7 A N 3.635 126.499 122.820 0.072 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 0.038 0.000 1.057 7 A CA -0.907 51.157 52.037 0.045 0.000 0.674 7 A CB 1.639 20.661 19.000 0.037 0.000 1.278 7 A HN 0.734 nan 8.150 nan 0.000 0.416 8 E N 0.141 120.350 120.200 0.015 0.000 2.227 8 E HA 0.659 5.009 4.350 -0.000 0.000 0.268 8 E C -1.070 175.528 176.600 -0.003 0.000 0.907 8 E CA -0.881 55.516 56.400 -0.004 0.000 0.786 8 E CB 2.248 31.938 29.700 -0.017 0.000 1.191 8 E HN 0.428 nan 8.360 nan 0.000 0.411 9 K N 1.685 122.076 120.400 -0.014 0.000 2.550 9 K HA 0.298 4.618 4.320 -0.000 0.000 0.252 9 K C -1.741 174.852 176.600 -0.013 0.000 0.943 9 K CA -0.555 55.735 56.287 0.005 0.000 0.806 9 K CB 1.647 34.173 32.500 0.043 0.000 1.289 9 K HN 0.403 nan 8.250 nan 0.000 0.435 10 R N 4.747 125.250 120.500 0.005 0.000 2.393 10 R HA 0.610 4.950 4.340 -0.000 0.000 0.310 10 R C -1.089 175.247 176.300 0.060 0.000 0.968 10 R CA -0.609 55.496 56.100 0.008 0.000 0.867 10 R CB 0.720 31.018 30.300 -0.003 0.000 1.124 10 R HN 0.645 nan 8.270 nan 0.000 0.450 11 L N 5.501 126.791 121.223 0.112 0.000 2.563 11 L HA 0.330 4.670 4.340 -0.000 0.000 0.259 11 L C 0.453 177.409 176.870 0.143 0.000 1.034 11 L CA -0.306 54.614 54.840 0.134 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 2.450 111.301 108.800 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 0.445 175.393 174.900 0.080 0.000 1.159 12 G CA 0.301 45.444 45.100 0.072 0.000 0.969 12 G HN 0.602 nan 8.290 nan 0.000 0.554 13 N N 0.602 119.358 118.700 0.095 0.000 2.370 13 N HA 0.190 4.930 4.740 -0.000 0.000 0.198 13 N C -0.061 175.530 175.510 0.135 0.000 1.156 13 N CA 0.389 53.489 53.050 0.084 0.000 0.839 13 N CB 0.208 38.736 38.487 0.069 0.000 0.989 13 N HN 0.306 nan 8.380 nan 0.000 0.468 14 F N 1.592 121.539 119.950 -0.005 0.000 2.420 14 F HA 0.396 4.923 4.527 -0.000 0.000 0.342 14 F C -0.097 175.701 175.800 -0.003 0.000 1.113 14 F CA -0.980 57.017 58.000 -0.006 0.000 1.059 14 F CB 0.848 39.844 39.000 -0.005 0.000 1.128 14 F HN -0.283 nan 8.300 nan 0.000 0.475 15 R N 6.589 126.613 120.500 -0.794 0.000 2.513 15 R HA 0.474 4.814 4.340 -0.000 0.000 0.301 15 R C -1.549 174.275 176.300 -0.793 0.000 0.968 15 R CA -0.908 54.852 56.100 -0.567 0.000 0.872 15 R CB 2.101 32.223 30.300 -0.297 0.000 1.177 15 R HN 0.699 nan 8.270 nan 0.000 0.444 16 L N 4.476 125.425 121.223 -0.456 0.000 2.313 16 L HA 0.403 4.743 4.340 -0.000 0.000 0.273 16 L C -1.083 175.726 176.870 -0.102 0.000 1.028 16 L CA -0.542 54.145 54.840 -0.254 0.000 0.871 16 L CB 0.585 42.644 42.059 -0.000 0.000 1.242 16 L HN 0.776 nan 8.230 nan 0.000 0.434 17 N N 4.359 122.998 118.700 -0.102 0.000 2.524 17 N HA 0.513 5.253 4.740 -0.000 0.000 0.261 17 N C -0.983 174.521 175.510 -0.011 0.000 0.998 17 N CA -0.771 52.254 53.050 -0.041 0.000 0.915 17 N CB 2.020 40.474 38.487 -0.054 0.000 1.187 17 N HN 0.221 nan 8.380 nan 0.000 0.507 18 V N -0.881 119.063 119.914 0.049 0.000 2.815 18 V HA 0.649 4.769 4.120 -0.000 0.000 0.314 18 V C -0.805 175.362 176.094 0.121 0.000 1.064 18 V CA -0.727 61.620 62.300 0.080 0.000 0.952 18 V CB 2.037 33.951 31.823 0.152 0.000 1.020 18 V HN 0.745 nan 8.190 nan 0.000 0.439 19 D N 2.165 122.643 120.400 0.130 0.000 2.402 19 D HA 0.396 5.036 4.640 -0.000 0.000 0.252 19 D C -2.030 174.404 176.300 0.223 0.000 1.294 19 D CA -0.112 53.970 54.000 0.137 0.000 0.948 19 D CB 1.667 42.509 40.800 0.071 0.000 1.202 19 D HN 0.610 nan 8.370 nan 0.000 0.561 20 F N 2.885 122.887 119.950 0.087 0.000 2.562 20 F HA 0.385 4.912 4.527 -0.000 0.000 0.319 20 F C -0.817 175.043 175.800 0.101 0.000 1.154 20 F CA -0.543 57.520 58.000 0.104 0.000 0.931 20 F CB 1.517 40.646 39.000 0.216 0.000 1.198 20 F HN 0.058 nan 8.300 nan 0.000 0.444 21 E N 6.322 126.216 120.200 -0.511 0.000 2.212 21 E HA 0.573 4.923 4.350 -0.000 0.000 0.270 21 E C -1.203 174.888 176.600 -0.848 0.000 0.956 21 E CA -1.179 54.950 56.400 -0.451 0.000 0.825 21 E CB 2.804 32.372 29.700 -0.221 0.000 1.167 21 E HN 0.742 nan 8.360 nan 0.000 0.400 22 M N 0.492 119.806 119.600 -0.478 0.000 2.421 22 M HA 0.489 4.969 4.480 -0.000 0.000 0.287 22 M C -0.471 175.814 176.300 -0.024 0.000 1.183 22 M CA -0.385 54.724 55.300 -0.320 0.000 0.916 22 M CB 1.936 34.443 32.600 -0.156 0.000 1.701 22 M HN 0.560 nan 8.290 nan 0.000 0.470 23 G N 1.741 110.558 108.800 0.029 0.000 2.468 23 G HA2 0.289 4.249 3.960 -0.000 0.000 0.264 23 G HA3 0.289 4.249 3.960 -0.000 0.000 0.264 23 G C -0.210 174.772 174.900 0.136 0.000 1.460 23 G CA -0.430 44.714 45.100 0.073 0.000 1.060 23 G HN 0.825 nan 8.290 nan 0.000 0.543 24 R N -0.553 119.968 120.500 0.036 0.000 2.629 24 R HA 0.250 4.590 4.340 -0.000 0.000 0.386 24 R C -0.430 175.836 176.300 -0.057 0.000 1.071 24 R CA 0.122 56.155 56.100 -0.111 0.000 1.104 24 R CB 0.022 30.173 30.300 -0.248 0.000 1.370 24 R HN 0.673 nan 8.270 nan 0.000 0.574 25 D N -1.909 118.512 120.400 0.034 0.000 2.602 25 D HA 0.013 4.653 4.640 -0.000 0.000 0.228 25 D C -0.880 175.497 176.300 0.129 0.000 1.202 25 D CA -0.507 53.539 54.000 0.076 0.000 1.084 25 D CB 0.084 40.939 40.800 0.092 0.000 1.204 25 D HN -0.004 nan 8.370 nan 0.000 0.629 26 Y N -0.042 120.300 120.300 0.070 0.000 2.676 26 Y HA 0.355 4.905 4.550 -0.000 0.000 0.338 26 Y C -0.378 175.587 175.900 0.109 0.000 1.057 26 Y CA -1.128 57.027 58.100 0.091 0.000 1.314 26 Y CB 0.495 38.995 38.460 0.067 0.000 1.164 26 Y HN 0.458 nan 8.280 nan 0.000 0.509 27 C N 4.547 124.035 119.300 0.313 0.000 2.443 27 C HA 0.813 5.273 4.460 -0.000 0.000 0.369 27 C C -0.521 174.699 174.990 0.384 0.000 1.241 27 C CA -0.194 59.019 59.018 0.326 0.000 2.413 27 C CB 0.349 28.300 27.740 0.352 0.000 2.451 27 C HN 0.587 nan 8.230 nan 0.000 0.595 28 V N 5.450 125.554 119.914 0.317 0.000 2.653 28 V HA 0.297 4.417 4.120 -0.000 0.000 0.298 28 V C -0.509 175.708 176.094 0.204 0.000 1.097 28 V CA -0.299 62.176 62.300 0.292 0.000 0.908 28 V CB 1.478 33.434 31.823 0.222 0.000 1.024 28 V HN 0.880 nan 8.190 nan 0.000 0.435 29 L N 3.792 125.113 121.223 0.164 0.000 2.272 29 L HA 0.811 5.151 4.340 -0.000 0.000 0.289 29 L C -0.699 176.212 176.870 0.068 0.000 1.032 29 L CA -0.395 54.485 54.840 0.066 0.000 0.810 29 L CB 1.268 43.277 42.059 -0.082 0.000 1.205 29 L HN 0.404 nan 8.230 nan 0.000 0.422 30 L N 3.818 125.080 121.223 0.066 0.000 2.375 30 L HA 0.886 5.226 4.340 -0.000 0.000 0.271 30 L C 0.567 177.379 176.870 -0.097 0.000 1.107 30 L CA -0.092 54.816 54.840 0.113 0.000 0.806 30 L CB 1.526 43.764 42.059 0.298 0.000 1.146 30 L HN 0.974 nan 8.230 nan 0.000 0.447 31 G N 2.405 111.144 108.800 -0.101 0.000 2.503 31 G HA2 0.372 4.332 3.960 -0.000 0.000 0.305 31 G HA3 0.372 4.332 3.960 -0.000 0.000 0.305 31 G C -3.208 171.645 174.900 -0.079 0.000 1.575 31 G CA -0.739 44.174 45.100 -0.311 0.000 0.890 31 G HN 0.229 nan 8.290 nan 0.000 0.612 32 P HA 0.264 nan 4.420 nan 0.000 0.272 32 P C 0.538 177.849 177.300 0.018 0.000 1.254 32 P CA 0.042 63.201 63.100 0.098 0.000 0.795 32 P CB 0.443 32.189 31.700 0.077 0.000 1.022 33 T N 0.704 115.246 114.554 -0.021 0.000 2.870 33 T HA 0.380 4.730 4.350 -0.000 0.000 0.300 33 T C 1.041 175.698 174.700 -0.071 0.000 0.989 33 T CA 1.399 63.448 62.100 -0.085 0.000 1.139 33 T CB -0.646 68.142 68.868 -0.134 0.000 0.920 33 T HN 0.797 nan 8.240 nan 0.000 0.537 34 G N 2.104 110.846 108.800 -0.098 0.000 2.142 34 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.225 34 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.225 34 G C 0.672 175.510 174.900 -0.103 0.000 1.015 34 G CA 0.093 45.109 45.100 -0.139 0.000 0.716 34 G HN 0.996 nan 8.290 nan 0.000 0.508 35 A N -0.733 122.052 122.820 -0.058 0.000 2.220 35 A HA 0.632 4.952 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 1.811 53.861 52.037 0.022 0.000 0.834 35 A CB -0.064 18.903 19.000 -0.054 0.000 0.868 35 A HN 2.420 nan 8.150 nan 0.000 0.488 36 G N -0.531 108.281 108.800 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 0.844 175.816 174.900 0.121 0.000 0.997 36 G CA 0.556 45.742 45.100 0.143 0.000 0.658 36 G HN 0.436 nan 8.290 nan 0.000 0.513 37 K N 0.874 121.300 120.400 0.044 0.000 2.032 37 K HA -0.029 4.291 4.320 -0.000 0.000 0.209 37 K C 2.667 179.350 176.600 0.138 0.000 1.048 37 K CA 1.894 58.223 56.287 0.069 0.000 0.927 37 K CB -0.266 32.249 32.500 0.025 0.000 0.712 37 K HN 0.318 nan 8.250 nan 0.000 0.441 38 S N 0.544 116.289 115.700 0.076 0.000 2.383 38 S HA -0.118 4.352 4.470 -0.000 0.000 0.227 38 S C 2.196 176.864 174.600 0.114 0.000 1.026 38 S CA 1.421 59.674 58.200 0.088 0.000 0.981 38 S CB -0.356 62.866 63.200 0.036 0.000 0.818 38 S HN 0.305 nan 8.310 nan 0.000 0.472 39 V N -0.319 119.656 119.914 0.101 0.000 2.453 39 V HA -0.059 4.061 4.120 -0.000 0.000 0.247 39 V C 1.883 178.056 176.094 0.131 0.000 1.048 39 V CA 1.436 63.798 62.300 0.103 0.000 1.049 39 V CB -1.276 30.628 31.823 0.134 0.000 0.672 39 V HN 0.368 nan 8.190 nan 0.000 0.457 40 F N 1.266 121.235 119.950 0.030 0.000 2.063 40 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 40 F C 2.090 177.887 175.800 -0.006 0.000 1.109 40 F CA 2.103 60.099 58.000 -0.007 0.000 1.212 40 F CB -0.409 38.557 39.000 -0.058 0.000 0.973 40 F HN 0.075 nan 8.300 nan 0.000 0.480 41 L N -0.127 121.109 121.223 0.022 0.000 2.083 41 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 41 L C 2.339 179.212 176.870 0.004 0.000 1.083 41 L CA 1.721 56.561 54.840 -0.001 0.000 0.752 41 L CB -0.841 41.342 42.059 0.206 0.000 0.899 41 L HN 0.247 nan 8.230 nan 0.000 0.433 42 E N -0.026 120.174 120.200 -0.001 0.000 2.204 42 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 42 E C 2.278 178.780 176.600 -0.162 0.000 0.989 42 E CA 0.664 56.977 56.400 -0.145 0.000 0.824 42 E CB 0.047 29.685 29.700 -0.103 0.000 0.756 42 E HN 0.472 nan 8.360 nan 0.000 0.477 43 L N 0.839 121.973 121.223 -0.148 0.000 1.988 43 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 43 L C 2.291 179.039 176.870 -0.202 0.000 1.071 43 L CA 0.739 55.482 54.840 -0.161 0.000 0.744 43 L CB -0.147 41.809 42.059 -0.171 0.000 0.893 43 L HN 0.156 nan 8.230 nan 0.000 0.433 44 I N 0.292 120.685 120.570 -0.296 0.000 2.118 44 I HA -0.317 3.853 4.170 -0.000 0.000 0.241 44 I C 2.869 178.895 176.117 -0.152 0.000 1.070 44 I CA 1.723 62.877 61.300 -0.244 0.000 1.327 44 I CB -1.841 35.997 38.000 -0.271 0.000 1.034 44 I HN 0.268 nan 8.210 nan 0.000 0.405 45 A N 0.269 123.004 122.820 -0.141 0.000 1.958 45 A HA -0.083 4.237 4.320 -0.000 0.000 0.221 45 A C 1.997 179.481 177.584 -0.167 0.000 1.178 45 A CA 2.170 54.112 52.037 -0.159 0.000 0.642 45 A CB -1.079 17.699 19.000 -0.370 0.000 0.816 45 A HN 0.812 nan 8.150 nan 0.000 0.453 46 G N -1.991 106.713 108.800 -0.161 0.000 2.164 46 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.212 46 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.212 46 G C 0.383 175.201 174.900 -0.137 0.000 1.031 46 G CA 0.235 45.259 45.100 -0.126 0.000 0.730 46 G HN 0.547 nan 8.290 nan 0.000 0.501 47 I N -0.624 119.840 120.570 -0.177 0.000 4.018 47 I HA 0.275 4.445 4.170 -0.000 0.000 0.337 47 I C 0.210 176.258 176.117 -0.116 0.000 1.327 47 I CA 0.176 61.372 61.300 -0.173 0.000 1.100 47 I CB 0.962 38.794 38.000 -0.280 0.000 1.025 47 I HN 0.040 nan 8.210 nan 0.000 0.396 48 V N 1.213 121.069 119.914 -0.096 0.000 2.697 48 V HA 0.172 4.292 4.120 -0.000 0.000 0.296 48 V C -0.453 175.611 176.094 -0.050 0.000 1.140 48 V CA -0.975 61.289 62.300 -0.059 0.000 0.921 48 V CB 2.342 34.140 31.823 -0.043 0.000 1.036 48 V HN 0.072 nan 8.190 nan 0.000 0.438 49 K N 6.748 127.125 120.400 -0.038 0.000 2.349 49 K HA 0.352 4.672 4.320 -0.000 0.000 0.288 49 K C -2.274 174.314 176.600 -0.020 0.000 1.058 49 K CA -1.406 54.862 56.287 -0.032 0.000 0.953 49 K CB 1.119 33.602 32.500 -0.028 0.000 0.997 49 K HN 0.398 nan 8.250 nan 0.000 0.477 50 P HA -0.050 nan 4.420 nan 0.000 0.269 50 P C -0.636 176.660 177.300 -0.007 0.000 1.217 50 P CA 0.066 63.161 63.100 -0.008 0.000 0.783 50 P CB 0.738 32.433 31.700 -0.009 0.000 0.898 51 D N 0.689 121.087 120.400 -0.003 0.000 2.389 51 D HA 0.087 4.727 4.640 -0.000 0.000 0.206 51 D C 0.495 176.792 176.300 -0.005 0.000 1.055 51 D CA 0.743 54.740 54.000 -0.004 0.000 0.856 51 D CB 0.458 41.256 40.800 -0.003 0.000 0.957 51 D HN 0.374 nan 8.370 nan 0.000 0.509 52 R N -0.094 120.404 120.500 -0.004 0.000 2.518 52 R HA 0.535 4.875 4.340 -0.000 0.000 0.287 52 R C -0.076 176.224 176.300 0.001 0.000 1.135 52 R CA -0.417 55.681 56.100 -0.003 0.000 0.967 52 R CB 2.348 32.645 30.300 -0.005 0.000 1.212 52 R HN 0.084 nan 8.270 nan 0.000 0.422 53 G N 2.067 110.867 108.800 0.000 0.000 2.566 53 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.599 53 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.599 53 G C -0.854 174.046 174.900 -0.000 0.000 1.292 53 G CA -0.719 44.383 45.100 0.004 0.000 0.922 53 G HN 0.541 nan 8.290 nan 0.000 0.514 54 E N -2.293 117.908 120.200 0.001 0.000 2.431 54 E HA 0.781 5.131 4.350 -0.000 0.000 0.240 54 E C -1.103 175.492 176.600 -0.008 0.000 0.867 54 E CA -0.920 55.475 56.400 -0.008 0.000 0.888 54 E CB 2.261 31.953 29.700 -0.012 0.000 1.739 54 E HN 0.735 nan 8.360 nan 0.000 0.413 55 V N 0.610 120.511 119.914 -0.023 0.000 2.851 55 V HA 0.448 4.568 4.120 -0.000 0.000 0.307 55 V C -1.282 174.785 176.094 -0.045 0.000 1.129 55 V CA -0.732 61.549 62.300 -0.031 0.000 0.932 55 V CB 2.057 33.845 31.823 -0.058 0.000 1.024 55 V HN 0.473 nan 8.190 nan 0.000 0.426 56 R N 3.330 123.800 120.500 -0.050 0.000 2.502 56 R HA 0.667 5.007 4.340 -0.000 0.000 0.300 56 R C -1.705 174.519 176.300 -0.128 0.000 0.984 56 R CA -0.782 55.276 56.100 -0.071 0.000 0.882 56 R CB 2.381 32.653 30.300 -0.046 0.000 1.180 56 R HN 0.480 nan 8.270 nan 0.000 0.444 57 L N 3.137 124.258 121.223 -0.170 0.000 2.319 57 L HA 0.371 4.711 4.340 -0.000 0.000 0.281 57 L C -0.338 176.411 176.870 -0.202 0.000 1.005 57 L CA 0.154 54.803 54.840 -0.318 0.000 0.828 57 L CB 0.996 42.833 42.059 -0.370 0.000 1.227 57 L HN 0.803 nan 8.230 nan 0.000 0.415 58 N N 3.486 122.092 118.700 -0.157 0.000 2.882 58 N HA -0.164 4.576 4.740 -0.000 0.000 0.249 58 N C 0.801 176.313 175.510 0.003 0.000 1.079 58 N CA 0.817 53.871 53.050 0.006 0.000 0.800 58 N CB -1.196 37.316 38.487 0.042 0.000 1.124 58 N HN 1.244 nan 8.380 nan 0.000 0.557 59 G N -1.422 107.366 108.800 -0.021 0.000 2.155 59 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.257 59 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.257 59 G C 0.044 174.935 174.900 -0.015 0.000 0.983 59 G CA 0.574 45.667 45.100 -0.011 0.000 0.676 59 G HN 1.099 nan 8.290 nan 0.000 0.528 60 A N -0.024 122.780 122.820 -0.026 0.000 2.319 60 A HA 0.622 4.942 4.320 -0.000 0.000 0.310 60 A C 0.111 177.675 177.584 -0.034 0.000 1.152 60 A CA 0.178 52.201 52.037 -0.023 0.000 0.783 60 A CB 1.098 20.089 19.000 -0.016 0.000 1.184 60 A HN 0.394 nan 8.150 nan 0.000 0.474 61 D N 1.247 121.630 120.400 -0.028 0.000 2.515 61 D HA 0.050 4.689 4.640 -0.000 0.000 0.230 61 D C 0.628 176.906 176.300 -0.037 0.000 1.181 61 D CA 0.724 54.706 54.000 -0.031 0.000 0.875 61 D CB 0.441 41.228 40.800 -0.022 0.000 1.213 61 D HN 0.447 nan 8.370 nan 0.000 0.478 62 I N 0.148 120.693 120.570 -0.042 0.000 4.866 62 I HA -0.109 4.061 4.170 -0.000 0.000 0.325 62 I C 2.167 178.257 176.117 -0.043 0.000 1.240 62 I CA -0.281 60.991 61.300 -0.047 0.000 1.355 62 I CB -0.334 37.628 38.000 -0.064 0.000 1.395 62 I HN 0.296 nan 8.210 nan 0.000 0.479 63 T N 3.192 117.720 114.554 -0.042 0.000 2.656 63 T HA -0.203 4.147 4.350 -0.000 0.000 0.262 63 T C -0.329 174.350 174.700 -0.036 0.000 1.070 63 T CA 2.537 64.613 62.100 -0.040 0.000 1.160 63 T CB -1.845 67.005 68.868 -0.031 0.000 0.855 63 T HN 0.334 nan 8.240 nan 0.000 0.456 64 P HA -0.018 nan 4.420 nan 0.000 0.213 64 P C 1.042 178.326 177.300 -0.028 0.000 1.170 64 P CA 0.738 63.823 63.100 -0.025 0.000 0.898 64 P CB -0.392 31.295 31.700 -0.020 0.000 0.787 65 L N 0.337 121.544 121.223 -0.028 0.000 2.587 65 L HA -0.086 4.254 4.340 -0.000 0.000 0.315 65 L C -1.952 174.899 176.870 -0.033 0.000 1.288 65 L CA -0.497 54.326 54.840 -0.028 0.000 0.849 65 L CB -1.073 40.969 42.059 -0.029 0.000 1.080 65 L HN 0.082 nan 8.230 nan 0.000 0.541 66 P HA 0.235 nan 4.420 nan 0.000 0.290 66 P C -2.150 175.128 177.300 -0.036 0.000 1.283 66 P CA -1.779 61.302 63.100 -0.032 0.000 0.869 66 P CB 0.717 32.405 31.700 -0.021 0.000 1.100 67 P HA -0.199 nan 4.420 nan 0.000 0.231 67 P C 0.538 177.824 177.300 -0.023 0.000 1.154 67 P CA 1.439 64.503 63.100 -0.060 0.000 0.762 67 P CB 0.036 31.678 31.700 -0.096 0.000 0.790 68 E N 0.118 120.313 120.200 -0.008 0.000 2.251 68 E HA 0.016 4.366 4.350 -0.000 0.000 0.194 68 E C 1.841 178.446 176.600 0.009 0.000 0.964 68 E CA 0.016 56.424 56.400 0.013 0.000 0.868 68 E CB -0.291 29.420 29.700 0.019 0.000 0.828 68 E HN 0.238 nan 8.360 nan 0.000 0.481 69 R N 0.789 121.288 120.500 -0.002 0.000 2.300 69 R HA 0.198 4.537 4.340 -0.000 0.000 0.199 69 R C 0.665 176.962 176.300 -0.006 0.000 0.920 69 R CA -0.105 55.993 56.100 -0.003 0.000 1.046 69 R CB 0.333 30.629 30.300 -0.007 0.000 0.984 69 R HN -0.006 nan 8.270 nan 0.000 0.493 70 R N -0.784 119.710 120.500 -0.011 0.000 2.528 70 R HA 0.176 4.516 4.340 -0.000 0.000 0.271 70 R C 1.119 177.419 176.300 0.001 0.000 1.056 70 R CA -0.033 56.058 56.100 -0.015 0.000 1.117 70 R CB 0.748 31.030 30.300 -0.031 0.000 1.085 70 R HN 0.067 nan 8.270 nan 0.000 0.530 71 G N 1.875 110.680 108.800 0.008 0.000 2.777 71 G HA2 0.053 4.013 3.960 -0.000 0.000 0.211 71 G HA3 0.053 4.013 3.960 -0.000 0.000 0.211 71 G C 0.699 175.619 174.900 0.035 0.000 1.149 71 G CA -0.302 44.814 45.100 0.026 0.000 0.785 71 G HN 0.449 nan 8.290 nan 0.000 0.536 72 I N 1.642 122.230 120.570 0.029 0.000 3.017 72 I HA 0.083 4.253 4.170 -0.000 0.000 0.310 72 I C 1.085 177.240 176.117 0.063 0.000 1.220 72 I CA 0.331 61.658 61.300 0.045 0.000 1.450 72 I CB 0.311 38.333 38.000 0.037 0.000 1.317 72 I HN 0.048 nan 8.210 nan 0.000 0.570 73 G N 6.286 115.122 108.800 0.060 0.000 2.347 73 G HA2 0.483 4.443 3.960 -0.000 0.000 0.314 73 G HA3 0.483 4.443 3.960 -0.000 0.000 0.314 73 G C -1.101 173.853 174.900 0.090 0.000 1.126 73 G CA -0.307 44.822 45.100 0.048 0.000 0.929 73 G HN 0.413 nan 8.290 nan 0.000 0.441 74 F N 3.456 123.378 119.950 -0.047 0.000 2.422 74 F HA 0.699 5.226 4.527 -0.000 0.000 0.333 74 F C -0.505 175.264 175.800 -0.052 0.000 1.095 74 F CA -0.857 57.114 58.000 -0.048 0.000 1.038 74 F CB 2.235 41.211 39.000 -0.040 0.000 1.156 74 F HN 0.278 nan 8.300 nan 0.000 0.483 75 V N 7.286 126.661 119.914 -0.899 0.000 2.577 75 V HA 0.335 4.455 4.120 -0.000 0.000 0.294 75 V C -2.436 173.156 176.094 -0.838 0.000 1.052 75 V CA -1.249 60.683 62.300 -0.614 0.000 0.891 75 V CB 1.926 33.592 31.823 -0.262 0.000 1.017 75 V HN 0.630 nan 8.190 nan 0.000 0.436 76 P HA 0.234 nan 4.420 nan 0.000 0.288 76 P C -0.516 176.656 177.300 -0.214 0.000 1.267 76 P CA -0.538 62.376 63.100 -0.311 0.000 0.815 76 P CB 1.183 32.922 31.700 0.065 0.000 0.989 77 Q N 2.196 121.881 119.800 -0.192 0.000 3.130 77 Q HA -0.171 4.169 4.340 -0.000 0.000 0.382 77 Q C -0.550 175.272 176.000 -0.297 0.000 1.060 77 Q CA 1.169 56.843 55.803 -0.215 0.000 1.211 77 Q CB -0.843 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 2.725 122.808 120.400 -0.529 0.000 3.620 78 D HA -0.207 4.433 4.640 -0.000 0.000 0.237 78 D C -1.122 174.870 176.300 -0.514 0.000 1.111 78 D CA 0.967 54.600 54.000 -0.611 0.000 1.070 78 D CB -1.016 39.618 40.800 -0.277 0.000 0.891 78 D HN 0.493 nan 8.370 nan 0.000 0.412 79 Y N -1.141 119.112 120.300 -0.079 0.000 3.142 79 Y HA 0.064 4.614 4.550 -0.000 0.000 0.347 79 Y C 1.532 177.379 175.900 -0.088 0.000 1.269 79 Y CA -0.005 58.031 58.100 -0.106 0.000 1.560 79 Y CB 0.318 38.706 38.460 -0.119 0.000 1.220 79 Y HN 0.373 nan 8.280 nan 0.000 0.626 80 A N 5.401 128.243 122.820 0.036 0.000 3.118 80 A HA 0.358 4.678 4.320 -0.000 0.000 0.256 80 A C -0.096 177.410 177.584 -0.130 0.000 1.667 80 A CA -0.538 51.493 52.037 -0.010 0.000 1.338 80 A CB -1.164 17.846 19.000 0.018 0.000 1.127 80 A HN 0.718 nan 8.150 nan 0.000 0.634 81 L N 0.895 122.076 121.223 -0.069 0.000 2.360 81 L HA 0.205 4.545 4.340 -0.000 0.000 0.276 81 L C -0.102 176.755 176.870 -0.023 0.000 1.121 81 L CA -0.176 54.569 54.840 -0.157 0.000 0.845 81 L CB 0.415 42.441 42.059 -0.055 0.000 1.143 81 L HN 0.531 nan 8.230 nan 0.000 0.452 82 F N 5.430 125.359 119.950 -0.036 0.000 2.504 82 F HA 0.035 4.562 4.527 -0.000 0.000 0.365 82 F C -0.805 174.990 175.800 -0.008 0.000 1.140 82 F CA -1.517 56.471 58.000 -0.021 0.000 1.077 82 F CB 0.262 39.153 39.000 -0.183 0.000 1.106 82 F HN 0.480 nan 8.300 nan 0.000 0.578 83 P HA -0.223 nan 4.420 nan 0.000 0.222 83 P C 0.842 178.256 177.300 0.191 0.000 1.147 83 P CA 1.577 64.791 63.100 0.190 0.000 0.790 83 P CB -0.143 31.659 31.700 0.171 0.000 0.780 84 H N -1.628 117.501 119.070 0.098 0.000 2.524 84 H HA 0.371 4.927 4.556 -0.000 0.000 0.280 84 H C 0.224 175.605 175.328 0.089 0.000 1.018 84 H CA -0.346 55.744 56.048 0.069 0.000 1.165 84 H CB -0.615 29.169 29.762 0.037 0.000 1.411 84 H HN 0.144 nan 8.280 nan 0.000 0.569 85 L N 1.645 122.755 121.223 -0.189 0.000 2.401 85 L HA 0.280 4.620 4.340 -0.000 0.000 0.266 85 L C 0.221 177.092 176.870 0.001 0.000 0.991 85 L CA -1.117 53.649 54.840 -0.124 0.000 0.818 85 L CB 2.393 44.357 42.059 -0.160 0.000 1.321 85 L HN 0.160 nan 8.230 nan 0.000 0.413 86 S N 0.821 116.543 115.700 0.036 0.000 2.584 86 S HA 0.162 4.632 4.470 -0.000 0.000 0.270 86 S C 1.242 175.884 174.600 0.071 0.000 1.346 86 S CA -0.794 57.440 58.200 0.055 0.000 1.018 86 S CB 1.454 64.694 63.200 0.067 0.000 0.899 86 S HN 0.355 nan 8.310 nan 0.000 0.542 87 V N 1.833 121.776 119.914 0.048 0.000 2.250 87 V HA -0.263 3.857 4.120 -0.000 0.000 0.253 87 V C 1.952 178.080 176.094 0.058 0.000 1.065 87 V CA 2.695 65.007 62.300 0.020 0.000 1.039 87 V CB -1.539 30.276 31.823 -0.013 0.000 0.647 87 V HN 0.959 nan 8.190 nan 0.000 0.446 88 Y N 1.125 121.412 120.300 -0.022 0.000 2.030 88 Y HA -0.308 4.242 4.550 -0.000 0.000 0.274 88 Y C 2.833 178.742 175.900 0.017 0.000 1.153 88 Y CA 2.189 60.284 58.100 -0.008 0.000 1.115 88 Y CB -0.259 38.199 38.460 -0.004 0.000 0.969 88 Y HN 0.067 nan 8.280 nan 0.000 0.488 89 R N 0.265 120.988 120.500 0.373 0.000 2.159 89 R HA -0.191 4.149 4.340 -0.000 0.000 0.237 89 R C 1.991 178.403 176.300 0.186 0.000 1.131 89 R CA 1.188 57.450 56.100 0.271 0.000 0.982 89 R CB -0.499 29.927 30.300 0.209 0.000 0.868 89 R HN 0.511 nan 8.270 nan 0.000 0.453 90 N N 1.040 119.813 118.700 0.123 0.000 2.062 90 N HA -0.095 4.644 4.740 -0.000 0.000 0.191 90 N C 1.939 177.469 175.510 0.034 0.000 1.042 90 N CA 1.238 54.341 53.050 0.087 0.000 0.845 90 N CB -0.104 38.365 38.487 -0.030 0.000 1.024 90 N HN 0.151 nan 8.380 nan 0.000 0.424 91 I N 1.381 121.920 120.570 -0.052 0.000 2.208 91 I HA -0.247 3.923 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 1.064 62.301 61.300 -0.104 0.000 1.363 91 I CB -0.312 37.583 38.000 -0.175 0.000 1.051 91 I HN 0.071 nan 8.210 nan 0.000 0.413 92 A N -0.065 122.682 122.820 -0.122 0.000 1.972 92 A HA -0.218 4.102 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 0.578 52.558 52.037 -0.096 0.000 0.635 92 A CB -0.846 18.081 19.000 -0.122 0.000 0.810 92 A HN 0.451 nan 8.150 nan 0.000 0.446 93 Y N 0.148 120.471 120.300 0.037 0.000 2.717 93 Y HA 0.267 4.817 4.550 -0.000 0.000 0.330 93 Y C 1.422 177.366 175.900 0.073 0.000 1.217 93 Y CA 0.990 59.156 58.100 0.111 0.000 1.506 93 Y CB 0.287 38.925 38.460 0.296 0.000 1.268 93 Y HN 0.487 nan 8.280 nan 0.000 0.561 94 G N 4.184 113.052 108.800 0.112 0.000 2.184 94 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.206 94 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.206 94 G C 0.208 175.123 174.900 0.025 0.000 0.995 94 G CA 0.164 45.346 45.100 0.136 0.000 0.651 94 G HN 0.658 nan 8.290 nan 0.000 0.511 95 L N -0.185 121.025 121.223 -0.021 0.000 3.016 95 L HA 0.337 4.677 4.340 -0.000 0.000 0.267 95 L C 2.152 178.995 176.870 -0.046 0.000 1.182 95 L CA -0.215 54.608 54.840 -0.028 0.000 0.997 95 L CB 0.432 42.473 42.059 -0.030 0.000 1.354 95 L HN 0.106 nan 8.230 nan 0.000 0.569 96 R N 1.214 121.663 120.500 -0.084 0.000 2.316 96 R HA -0.184 4.156 4.340 -0.000 0.000 0.232 96 R C 1.322 177.591 176.300 -0.053 0.000 1.137 96 R CA 1.346 57.394 56.100 -0.087 0.000 1.012 96 R CB -0.637 29.576 30.300 -0.147 0.000 0.859 96 R HN 0.349 nan 8.270 nan 0.000 0.474 97 N N -1.304 117.373 118.700 -0.039 0.000 2.322 97 N HA 0.087 4.827 4.740 -0.000 0.000 0.194 97 N C -1.071 174.430 175.510 -0.015 0.000 1.126 97 N CA -0.216 52.820 53.050 -0.023 0.000 0.845 97 N CB 0.542 39.019 38.487 -0.016 0.000 0.976 97 N HN -0.084 nan 8.380 nan 0.000 0.475 98 V N 0.456 120.361 119.914 -0.015 0.000 2.815 98 V HA 0.198 4.318 4.120 -0.000 0.000 0.314 98 V C 0.268 176.359 176.094 -0.004 0.000 1.064 98 V CA -1.103 61.192 62.300 -0.008 0.000 0.952 98 V CB 1.752 33.570 31.823 -0.008 0.000 1.020 98 V HN 0.140 nan 8.190 nan 0.000 0.439 99 E N 2.755 122.955 120.200 0.001 0.000 2.467 99 E HA -0.042 4.308 4.350 -0.000 0.000 0.264 99 E C 1.116 177.722 176.600 0.010 0.000 1.020 99 E CA 0.215 56.618 56.400 0.005 0.000 0.945 99 E CB 0.615 30.319 29.700 0.006 0.000 0.942 99 E HN 0.647 nan 8.360 nan 0.000 0.449 100 R N 2.846 123.355 120.500 0.014 0.000 2.127 100 R HA -0.175 4.165 4.340 -0.000 0.000 0.228 100 R C 2.048 178.370 176.300 0.036 0.000 1.125 100 R CA 2.250 58.365 56.100 0.026 0.000 0.904 100 R CB -0.616 29.700 30.300 0.026 0.000 0.831 100 R HN 0.478 nan 8.270 nan 0.000 0.431 101 V N 1.337 121.270 119.914 0.032 0.000 2.380 101 V HA -0.237 3.883 4.120 -0.000 0.000 0.251 101 V C 2.386 178.499 176.094 0.033 0.000 1.063 101 V CA 2.239 64.561 62.300 0.036 0.000 1.055 101 V CB -0.741 31.099 31.823 0.027 0.000 0.657 101 V HN 0.487 nan 8.190 nan 0.000 0.455 102 E N 0.658 120.872 120.200 0.022 0.000 2.077 102 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 102 E C 2.341 178.948 176.600 0.012 0.000 0.989 102 E CA 1.496 57.906 56.400 0.016 0.000 0.800 102 E CB -0.298 29.408 29.700 0.011 0.000 0.746 102 E HN 0.446 nan 8.360 nan 0.000 0.452 103 R N 0.280 120.787 120.500 0.012 0.000 2.080 103 R HA -0.153 4.186 4.340 -0.000 0.000 0.236 103 R C 2.154 178.450 176.300 -0.008 0.000 1.137 103 R CA 1.655 57.753 56.100 -0.003 0.000 0.943 103 R CB -0.560 29.742 30.300 0.003 0.000 0.846 103 R HN 0.357 nan 8.270 nan 0.000 0.431 104 D N 0.302 120.729 120.400 0.046 0.000 2.149 104 D HA -0.197 4.443 4.640 -0.000 0.000 0.198 104 D C 1.881 178.213 176.300 0.053 0.000 0.990 104 D CA 1.092 55.150 54.000 0.097 0.000 0.839 104 D CB 0.046 40.941 40.800 0.158 0.000 0.948 104 D HN 0.141 nan 8.370 nan 0.000 0.460 105 R N 0.371 120.893 120.500 0.037 0.000 2.082 105 R HA -0.108 4.232 4.340 -0.000 0.000 0.228 105 R C 2.587 178.894 176.300 0.010 0.000 1.140 105 R CA 1.244 57.362 56.100 0.029 0.000 0.920 105 R CB -0.120 30.194 30.300 0.024 0.000 0.828 105 R HN 0.133 nan 8.270 nan 0.000 0.430 106 R N -0.062 120.437 120.500 -0.002 0.000 2.140 106 R HA -0.176 4.164 4.340 -0.000 0.000 0.250 106 R C 2.325 178.600 176.300 -0.042 0.000 1.150 106 R CA 1.936 58.028 56.100 -0.013 0.000 0.966 106 R CB -0.699 29.590 30.300 -0.019 0.000 0.869 106 R HN 0.172 nan 8.270 nan 0.000 0.445 107 V N 1.006 120.866 119.914 -0.090 0.000 2.223 107 V HA -0.268 3.852 4.120 -0.000 0.000 0.244 107 V C 2.369 178.401 176.094 -0.103 0.000 1.045 107 V CA 1.899 64.094 62.300 -0.175 0.000 1.000 107 V CB -0.518 31.056 31.823 -0.415 0.000 0.635 107 V HN 0.315 nan 8.190 nan 0.000 0.445 108 R N -0.383 120.095 120.500 -0.038 0.000 2.127 108 R HA -0.201 4.139 4.340 -0.000 0.000 0.238 108 R C 2.372 178.687 176.300 0.025 0.000 1.134 108 R CA 1.610 57.725 56.100 0.024 0.000 0.975 108 R CB -0.332 30.013 30.300 0.075 0.000 0.865 108 R HN 0.660 nan 8.270 nan 0.000 0.447 109 E N 0.435 120.647 120.200 0.021 0.000 2.058 109 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 109 E C 1.909 178.538 176.600 0.049 0.000 0.997 109 E CA 1.162 57.584 56.400 0.036 0.000 0.801 109 E CB 0.110 29.831 29.700 0.034 0.000 0.746 109 E HN 0.195 nan 8.360 nan 0.000 0.450 110 M N -0.100 119.518 119.600 0.029 0.000 2.254 110 M HA -0.035 4.445 4.480 -0.000 0.000 0.265 110 M C 2.297 178.608 176.300 0.017 0.000 1.066 110 M CA 0.995 56.315 55.300 0.034 0.000 1.123 110 M CB -0.372 32.215 32.600 -0.023 0.000 1.388 110 M HN 0.200 nan 8.290 nan 0.000 0.425 111 A N -0.374 122.442 122.820 -0.005 0.000 1.972 111 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 111 A C 2.013 179.614 177.584 0.028 0.000 1.169 111 A CA 1.864 53.895 52.037 -0.010 0.000 0.635 111 A CB -0.503 18.489 19.000 -0.013 0.000 0.810 111 A HN 0.534 nan 8.150 nan 0.000 0.446 112 E N -0.209 120.022 120.200 0.052 0.000 2.086 112 E HA -0.024 4.326 4.350 -0.000 0.000 0.190 112 E C 1.696 178.353 176.600 0.094 0.000 0.975 112 E CA 0.640 57.084 56.400 0.073 0.000 0.813 112 E CB -0.020 29.721 29.700 0.067 0.000 0.768 112 E HN 0.506 nan 8.360 nan 0.000 0.457 113 K N -0.067 120.398 120.400 0.109 0.000 2.519 113 K HA -0.075 4.245 4.320 -0.000 0.000 0.196 113 K C 0.956 177.671 176.600 0.191 0.000 1.041 113 K CA 0.616 57.001 56.287 0.163 0.000 0.954 113 K CB 0.177 32.818 32.500 0.234 0.000 0.774 113 K HN 0.241 nan 8.250 nan 0.000 0.480 114 L N -0.856 120.445 121.223 0.129 0.000 3.135 114 L HA 0.200 4.540 4.340 -0.000 0.000 0.279 114 L C 0.428 177.354 176.870 0.093 0.000 1.200 114 L CA -0.317 54.590 54.840 0.111 0.000 1.016 114 L CB 1.114 43.201 42.059 0.047 0.000 1.391 114 L HN 0.178 nan 8.230 nan 0.000 0.588 115 G N 2.228 111.091 108.800 0.105 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 0.533 175.525 174.900 0.153 0.000 1.037 115 G CA 0.866 46.047 45.100 0.136 0.000 1.074 115 G HN 0.636 nan 8.290 nan 0.000 0.511 116 I N -4.457 116.129 120.570 0.027 0.000 4.541 116 I HA 0.555 4.725 4.170 -0.000 0.000 0.337 116 I C 1.864 177.787 176.117 -0.323 0.000 1.338 116 I CA 0.379 61.540 61.300 -0.232 0.000 1.244 116 I CB -0.114 37.793 38.000 -0.155 0.000 1.417 116 I HN 0.240 nan 8.210 nan 0.000 0.501 117 A N 2.439 125.219 122.820 -0.067 0.000 2.255 117 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 117 A C 2.117 179.704 177.584 0.006 0.000 1.175 117 A CA 2.089 54.124 52.037 -0.002 0.000 0.682 117 A CB -1.276 17.765 19.000 0.069 0.000 0.784 117 A HN 0.830 nan 8.150 nan 0.000 0.482 118 H N -2.214 116.880 119.070 0.040 0.000 2.582 118 H HA 0.243 4.799 4.556 -0.000 0.000 0.269 118 H C 1.353 176.702 175.328 0.035 0.000 0.962 118 H CA 0.588 56.657 56.048 0.035 0.000 1.230 118 H CB -0.413 29.365 29.762 0.027 0.000 1.445 118 H HN 0.464 nan 8.280 nan 0.000 0.528 119 L N 1.162 122.096 121.223 -0.481 0.000 2.592 119 L HA 0.115 4.455 4.340 -0.000 0.000 0.227 119 L C 2.194 179.013 176.870 -0.086 0.000 1.127 119 L CA -0.092 54.612 54.840 -0.228 0.000 0.884 119 L CB -0.099 41.779 42.059 -0.302 0.000 1.065 119 L HN 0.103 nan 8.230 nan 0.000 0.457 120 L N 0.122 121.316 121.223 -0.049 0.000 2.211 120 L HA -0.302 4.037 4.340 -0.000 0.000 0.216 120 L C 1.692 178.605 176.870 0.071 0.000 1.092 120 L CA 1.273 56.149 54.840 0.060 0.000 0.767 120 L CB -0.341 41.795 42.059 0.128 0.000 0.894 120 L HN 0.422 nan 8.230 nan 0.000 0.437 121 D N -1.280 119.136 120.400 0.027 0.000 2.355 121 D HA 0.059 4.698 4.640 -0.000 0.000 0.206 121 D C 1.074 177.386 176.300 0.021 0.000 1.010 121 D CA 0.170 54.180 54.000 0.017 0.000 0.875 121 D CB 0.334 41.136 40.800 0.003 0.000 0.966 121 D HN 0.260 nan 8.370 nan 0.000 0.512 122 R N 0.926 121.437 120.500 0.019 0.000 2.801 122 R HA 0.311 4.650 4.340 -0.000 0.000 0.273 122 R C 0.491 176.804 176.300 0.023 0.000 1.080 122 R CA 0.173 56.286 56.100 0.021 0.000 1.197 122 R CB 0.866 31.178 30.300 0.020 0.000 1.109 122 R HN -0.163 nan 8.270 nan 0.000 0.535 123 K N 1.297 121.712 120.400 0.026 0.000 2.259 123 K HA 0.223 4.543 4.320 -0.000 0.000 0.249 123 K C -1.754 174.863 176.600 0.030 0.000 0.942 123 K CA -1.999 54.306 56.287 0.030 0.000 0.816 123 K CB 1.888 34.411 32.500 0.039 0.000 1.155 123 K HN 0.321 nan 8.250 nan 0.000 0.428 124 P HA -0.390 nan 4.420 nan 0.000 0.233 124 P C 1.018 178.341 177.300 0.038 0.000 1.141 124 P CA 2.258 65.377 63.100 0.032 0.000 0.951 124 P CB 0.063 31.790 31.700 0.046 0.000 0.778 125 A N 0.042 122.887 122.820 0.042 0.000 1.908 125 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 125 A C 2.341 179.947 177.584 0.036 0.000 1.181 125 A CA 1.949 54.010 52.037 0.040 0.000 0.627 125 A CB -1.177 17.846 19.000 0.039 0.000 0.818 125 A HN 0.174 nan 8.150 nan 0.000 0.445 126 R N -0.607 119.913 120.500 0.034 0.000 2.293 126 R HA 0.058 4.398 4.340 -0.000 0.000 0.219 126 R C -0.194 176.127 176.300 0.035 0.000 1.091 126 R CA 0.144 56.264 56.100 0.034 0.000 1.004 126 R CB -0.543 29.776 30.300 0.033 0.000 0.865 126 R HN 0.450 nan 8.270 nan 0.000 0.469 127 L N 1.264 122.506 121.223 0.032 0.000 2.350 127 L HA 0.150 4.490 4.340 -0.000 0.000 0.275 127 L C 0.807 177.700 176.870 0.039 0.000 1.099 127 L CA -0.552 54.306 54.840 0.031 0.000 0.808 127 L CB 1.293 43.362 42.059 0.017 0.000 1.149 127 L HN 0.049 nan 8.230 nan 0.000 0.442 128 S N 0.919 116.644 115.700 0.041 0.000 2.632 128 S HA 0.282 4.751 4.470 -0.000 0.000 0.267 128 S C 1.236 175.868 174.600 0.052 0.000 1.276 128 S CA -0.242 57.985 58.200 0.045 0.000 0.998 128 S CB 1.478 64.705 63.200 0.045 0.000 0.953 128 S HN 0.788 nan 8.310 nan 0.000 0.547 129 G N 1.234 110.072 108.800 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 1.414 176.363 174.900 0.081 0.000 1.193 129 G CA 0.909 46.065 45.100 0.093 0.000 0.778 129 G HN 1.102 nan 8.290 nan 0.000 0.589 130 G N 0.416 109.248 108.800 0.055 0.000 2.440 130 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.218 130 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.218 130 G C 1.655 176.553 174.900 -0.004 0.000 1.154 130 G CA 1.231 46.349 45.100 0.031 0.000 0.767 130 G HN 0.559 nan 8.290 nan 0.000 0.552 131 E N 0.074 120.278 120.200 0.007 0.000 2.110 131 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 131 E C 2.759 179.319 176.600 -0.067 0.000 0.988 131 E CA 0.598 56.990 56.400 -0.013 0.000 0.804 131 E CB -0.086 29.621 29.700 0.013 0.000 0.745 131 E HN 0.380 nan 8.360 nan 0.000 0.458 132 R N 0.822 121.287 120.500 -0.059 0.000 2.070 132 R HA -0.181 4.159 4.340 -0.000 0.000 0.232 132 R C 2.506 178.582 176.300 -0.373 0.000 1.138 132 R CA 1.774 57.801 56.100 -0.121 0.000 0.936 132 R CB -0.376 29.950 30.300 0.042 0.000 0.839 132 R HN 0.244 nan 8.270 nan 0.000 0.429 133 Q N 0.302 119.824 119.800 -0.463 0.000 2.156 133 Q HA -0.251 4.089 4.340 -0.000 0.000 0.211 133 Q C 2.175 177.939 176.000 -0.394 0.000 0.995 133 Q CA 1.718 57.135 55.803 -0.643 0.000 0.877 133 Q CB -0.331 28.256 28.738 -0.250 0.000 0.920 133 Q HN 0.367 nan 8.270 nan 0.000 0.416 134 R N 0.220 120.587 120.500 -0.221 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 1.553 57.563 56.100 -0.149 0.000 0.948 134 R CB -0.622 29.634 30.300 -0.074 0.000 0.845 134 R HN 0.118 nan 8.270 nan 0.000 0.430 135 V N 1.641 121.447 119.914 -0.180 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 2.021 64.218 62.300 -0.171 0.000 1.032 135 V CB -1.055 30.680 31.823 -0.146 0.000 0.645 135 V HN 0.417 nan 8.190 nan 0.000 0.447 136 A N -0.065 122.577 122.820 -0.297 0.000 1.859 136 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 136 A C 2.303 179.729 177.584 -0.264 0.000 1.198 136 A CA 2.387 54.229 52.037 -0.325 0.000 0.629 136 A CB -0.770 17.890 19.000 -0.566 0.000 0.830 136 A HN 0.470 nan 8.150 nan 0.000 0.446 137 L N -1.014 120.048 121.223 -0.268 0.000 2.012 137 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 137 L C 3.156 179.887 176.870 -0.232 0.000 1.073 137 L CA 1.262 55.963 54.840 -0.230 0.000 0.748 137 L CB -0.614 41.324 42.059 -0.203 0.000 0.891 137 L HN 0.513 nan 8.230 nan 0.000 0.431 138 A N 0.523 123.220 122.820 -0.204 0.000 1.859 138 A HA -0.339 3.981 4.320 -0.000 0.000 0.218 138 A C 2.334 179.813 177.584 -0.175 0.000 1.209 138 A CA 2.517 54.445 52.037 -0.181 0.000 0.639 138 A CB -0.881 18.034 19.000 -0.141 0.000 0.835 138 A HN 0.530 nan 8.150 nan 0.000 0.450 139 R N -0.269 120.132 120.500 -0.164 0.000 2.127 139 R HA -0.053 4.287 4.340 -0.000 0.000 0.238 139 R C 2.050 178.276 176.300 -0.122 0.000 1.134 139 R CA 1.657 57.675 56.100 -0.137 0.000 0.975 139 R CB -0.455 29.749 30.300 -0.160 0.000 0.865 139 R HN 0.418 nan 8.270 nan 0.000 0.447 140 A N 0.935 123.664 122.820 -0.151 0.000 2.016 140 A HA 0.045 4.365 4.320 -0.000 0.000 0.217 140 A C 2.110 179.611 177.584 -0.139 0.000 1.162 140 A CA 0.753 52.713 52.037 -0.128 0.000 0.662 140 A CB -0.143 18.770 19.000 -0.145 0.000 0.812 140 A HN 0.345 nan 8.150 nan 0.000 0.450 141 L N -0.631 120.469 121.223 -0.205 0.000 2.202 141 L HA -0.039 4.301 4.340 -0.000 0.000 0.205 141 L C 2.185 178.959 176.870 -0.160 0.000 1.083 141 L CA 0.456 55.142 54.840 -0.256 0.000 0.790 141 L CB -0.457 41.294 42.059 -0.513 0.000 0.942 141 L HN 0.169 nan 8.230 nan 0.000 0.452 142 V N 0.464 120.301 119.914 -0.128 0.000 2.944 142 V HA -0.272 3.848 4.120 -0.000 0.000 0.265 142 V C 2.069 178.139 176.094 -0.039 0.000 1.125 142 V CA 1.483 63.740 62.300 -0.071 0.000 1.145 142 V CB -0.728 31.052 31.823 -0.073 0.000 0.725 142 V HN 0.409 nan 8.190 nan 0.000 0.510 143 I N -0.682 119.865 120.570 -0.038 0.000 3.684 143 I HA -0.022 4.148 4.170 -0.000 0.000 0.304 143 I C 0.822 176.938 176.117 -0.002 0.000 1.278 143 I CA 0.261 61.555 61.300 -0.010 0.000 1.272 143 I CB -0.299 37.703 38.000 0.003 0.000 1.029 143 I HN 0.392 nan 8.210 nan 0.000 0.458 144 Q N 0.833 120.627 119.800 -0.011 0.000 2.454 144 Q HA -0.141 4.199 4.340 -0.000 0.000 0.341 144 Q C -2.102 173.909 176.000 0.018 0.000 1.437 144 Q CA -0.333 55.476 55.803 0.010 0.000 0.935 144 Q CB -1.373 27.379 28.738 0.023 0.000 1.164 144 Q HN 0.350 nan 8.270 nan 0.000 0.373 145 P HA -0.091 nan 4.420 nan 0.000 0.265 145 P C 0.104 177.447 177.300 0.071 0.000 1.193 145 P CA 0.361 63.478 63.100 0.028 0.000 0.765 145 P CB 0.775 32.476 31.700 0.000 0.000 0.823 146 R N 0.745 121.311 120.500 0.110 0.000 2.115 146 R HA -0.035 4.305 4.340 -0.000 0.000 0.230 146 R C 0.894 177.394 176.300 0.334 0.000 1.111 146 R CA 1.090 57.325 56.100 0.225 0.000 0.976 146 R CB -0.152 30.266 30.300 0.197 0.000 0.870 146 R HN 0.414 nan 8.270 nan 0.000 0.445 147 L N -1.342 120.004 121.223 0.204 0.000 2.389 147 L HA 0.540 4.879 4.340 -0.000 0.000 0.249 147 L C -2.006 174.913 176.870 0.081 0.000 1.083 147 L CA -1.092 53.870 54.840 0.204 0.000 0.876 147 L CB 1.878 44.034 42.059 0.162 0.000 1.489 147 L HN -0.162 nan 8.230 nan 0.000 0.412 148 L N 1.778 123.027 121.223 0.044 0.000 2.555 148 L HA 0.553 4.893 4.340 -0.000 0.000 0.264 148 L C -1.806 175.039 176.870 -0.041 0.000 0.972 148 L CA -0.030 54.797 54.840 -0.022 0.000 0.876 148 L CB 1.351 43.365 42.059 -0.075 0.000 1.216 148 L HN 0.479 nan 8.230 nan 0.000 0.415 149 L N 5.578 126.780 121.223 -0.035 0.000 2.325 149 L HA 0.670 5.010 4.340 -0.000 0.000 0.279 149 L C -0.746 176.000 176.870 -0.207 0.000 1.054 149 L CA -0.588 54.212 54.840 -0.066 0.000 0.804 149 L CB 1.387 43.470 42.059 0.040 0.000 1.200 149 L HN 0.518 nan 8.230 nan 0.000 0.436 150 L N 2.682 123.771 121.223 -0.223 0.000 2.466 150 L HA 0.590 4.930 4.340 -0.000 0.000 0.258 150 L C -1.568 175.119 176.870 -0.305 0.000 0.973 150 L CA -0.846 53.810 54.840 -0.306 0.000 0.826 150 L CB 2.583 44.454 42.059 -0.314 0.000 1.372 150 L HN 0.588 nan 8.230 nan 0.000 0.409 151 D N 0.753 120.983 120.400 -0.283 0.000 2.990 151 D HA 0.186 4.826 4.640 -0.000 0.000 0.227 151 D C -0.293 175.920 176.300 -0.144 0.000 1.249 151 D CA -0.452 53.435 54.000 -0.188 0.000 0.891 151 D CB 1.929 42.669 40.800 -0.101 0.000 1.647 151 D HN 0.571 nan 8.370 nan 0.000 0.530 152 E N 0.472 120.632 120.200 -0.067 0.000 2.403 152 E HA -0.158 4.192 4.350 -0.000 0.000 0.241 152 E C -1.517 175.062 176.600 -0.034 0.000 1.201 152 E CA 0.562 56.969 56.400 0.012 0.000 0.721 152 E CB -1.294 28.417 29.700 0.018 0.000 1.245 152 E HN 0.583 nan 8.360 nan 0.000 0.392 153 P HA -0.090 nan 4.420 nan 0.000 0.234 153 P C 1.168 178.562 177.300 0.156 0.000 1.167 153 P CA 0.792 63.929 63.100 0.061 0.000 0.763 153 P CB 0.139 31.867 31.700 0.045 0.000 0.835 154 L N -0.890 120.417 121.223 0.140 0.000 2.858 154 L HA 0.151 4.491 4.340 -0.000 0.000 0.251 154 L C 1.206 178.135 176.870 0.098 0.000 1.149 154 L CA -0.145 54.782 54.840 0.144 0.000 0.955 154 L CB 0.154 42.316 42.059 0.172 0.000 1.289 154 L HN -0.059 nan 8.230 nan 0.000 0.542 155 S N 0.504 116.251 115.700 0.079 0.000 2.600 155 S HA 0.462 4.932 4.470 -0.000 0.000 0.265 155 S C 1.109 175.736 174.600 0.046 0.000 1.325 155 S CA 0.053 58.303 58.200 0.083 0.000 1.002 155 S CB 1.398 64.651 63.200 0.088 0.000 0.921 155 S HN 0.405 nan 8.310 nan 0.000 0.554 156 A N -0.197 122.652 122.820 0.048 0.000 2.739 156 A HA 0.029 4.349 4.320 -0.000 0.000 0.296 156 A C 0.057 177.663 177.584 0.038 0.000 1.488 156 A CA 0.530 52.585 52.037 0.030 0.000 0.746 156 A CB -2.368 16.635 19.000 0.004 0.000 1.047 156 A HN 1.522 nan 8.150 nan 0.000 0.477 157 V N 0.447 120.388 119.914 0.046 0.000 2.711 157 V HA 0.418 4.538 4.120 -0.000 0.000 0.304 157 V C -0.062 176.055 176.094 0.038 0.000 1.097 157 V CA -0.294 62.034 62.300 0.048 0.000 0.906 157 V CB 2.034 33.895 31.823 0.062 0.000 1.015 157 V HN 0.833 nan 8.190 nan 0.000 0.427 158 D N 3.431 123.850 120.400 0.032 0.000 2.488 158 D HA 0.082 4.722 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 0.276 54.290 54.000 0.024 0.000 0.873 158 D CB 0.913 41.726 40.800 0.021 0.000 1.183 158 D HN 0.429 nan 8.370 nan 0.000 0.458 159 L N 2.450 123.682 121.223 0.015 0.000 1.991 159 L HA -0.321 4.019 4.340 -0.000 0.000 0.221 159 L C 2.436 179.312 176.870 0.009 0.000 1.079 159 L CA 2.195 57.040 54.840 0.009 0.000 0.778 159 L CB -0.769 41.291 42.059 0.002 0.000 0.893 159 L HN 0.584 nan 8.230 nan 0.000 0.437 160 K N 0.167 120.572 120.400 0.008 0.000 2.032 160 K HA -0.229 4.091 4.320 -0.000 0.000 0.218 160 K C 1.816 178.424 176.600 0.012 0.000 1.054 160 K CA 2.743 59.034 56.287 0.008 0.000 0.941 160 K CB -1.000 31.505 32.500 0.008 0.000 0.720 160 K HN 0.301 nan 8.250 nan 0.000 0.449 161 T N 0.757 115.323 114.554 0.019 0.000 2.746 161 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 161 T C 1.732 176.450 174.700 0.031 0.000 1.039 161 T CA 1.533 63.649 62.100 0.026 0.000 1.142 161 T CB -0.271 68.617 68.868 0.034 0.000 0.866 161 T HN 0.349 nan 8.240 nan 0.000 0.444 162 K N 0.738 121.157 120.400 0.030 0.000 2.015 162 K HA -0.198 4.122 4.320 -0.000 0.000 0.220 162 K C 2.584 179.198 176.600 0.023 0.000 1.055 162 K CA 1.841 58.148 56.287 0.033 0.000 0.951 162 K CB -0.885 31.628 32.500 0.023 0.000 0.725 162 K HN 0.376 nan 8.250 nan 0.000 0.449 163 G N 0.876 109.681 108.800 0.010 0.000 2.599 163 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.219 163 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.219 163 G C 1.536 176.441 174.900 0.008 0.000 1.193 163 G CA 2.099 47.200 45.100 0.001 0.000 0.778 163 G HN 0.380 nan 8.290 nan 0.000 0.589 164 V N -0.266 119.656 119.914 0.013 0.000 2.282 164 V HA -0.183 3.937 4.120 -0.000 0.000 0.249 164 V C 2.776 178.891 176.094 0.034 0.000 1.057 164 V CA 2.152 64.462 62.300 0.017 0.000 1.032 164 V CB -0.756 31.077 31.823 0.017 0.000 0.645 164 V HN 0.356 nan 8.190 nan 0.000 0.447 165 L N -0.868 120.382 121.223 0.045 0.000 2.046 165 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 165 L C 2.942 179.859 176.870 0.077 0.000 1.077 165 L CA 2.461 57.341 54.840 0.067 0.000 0.747 165 L CB -0.504 41.601 42.059 0.077 0.000 0.896 165 L HN 0.334 nan 8.230 nan 0.000 0.432 166 M N -0.705 118.924 119.600 0.049 0.000 2.080 166 M HA -0.247 4.232 4.480 -0.000 0.000 0.260 166 M C 2.067 178.385 176.300 0.030 0.000 1.068 166 M CA 1.797 57.110 55.300 0.021 0.000 1.109 166 M CB -0.661 31.919 32.600 -0.032 0.000 1.342 166 M HN 0.208 nan 8.290 nan 0.000 0.405 167 E N 0.467 120.685 120.200 0.030 0.000 2.160 167 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 167 E C 1.889 178.560 176.600 0.117 0.000 0.991 167 E CA 1.219 57.646 56.400 0.045 0.000 0.810 167 E CB -0.130 29.581 29.700 0.018 0.000 0.742 167 E HN 0.566 nan 8.360 nan 0.000 0.466 168 E N 0.395 120.674 120.200 0.131 0.000 2.106 168 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 168 E C 2.154 178.909 176.600 0.259 0.000 0.984 168 E CA 0.566 57.094 56.400 0.214 0.000 0.806 168 E CB 0.016 29.813 29.700 0.161 0.000 0.750 168 E HN 0.262 nan 8.360 nan 0.000 0.458 169 L N 0.536 121.884 121.223 0.209 0.000 2.027 169 L HA -0.180 4.160 4.340 -0.000 0.000 0.206 169 L C 2.566 179.621 176.870 0.310 0.000 1.074 169 L CA 1.192 56.196 54.840 0.274 0.000 0.745 169 L CB -0.347 41.909 42.059 0.328 0.000 0.898 169 L HN 0.048 nan 8.230 nan 0.000 0.433 170 R N -0.627 119.992 120.500 0.198 0.000 2.115 170 R HA -0.260 4.080 4.340 -0.000 0.000 0.239 170 R C 2.268 178.711 176.300 0.239 0.000 1.133 170 R CA 2.164 58.360 56.100 0.161 0.000 0.935 170 R CB -0.910 29.435 30.300 0.075 0.000 0.853 170 R HN 0.160 nan 8.270 nan 0.000 0.433 171 F N 1.630 121.638 119.950 0.097 0.000 2.043 171 F HA -0.261 4.266 4.527 -0.000 0.000 0.297 171 F C 2.150 178.039 175.800 0.149 0.000 1.121 171 F CA 1.581 59.636 58.000 0.092 0.000 1.199 171 F CB -0.724 38.319 39.000 0.072 0.000 0.968 171 F HN -0.239 nan 8.300 nan 0.000 0.478 172 V N 0.772 120.706 119.914 0.033 0.000 2.380 172 V HA -0.364 3.756 4.120 -0.000 0.000 0.251 172 V C 2.517 178.717 176.094 0.177 0.000 1.063 172 V CA 2.373 64.726 62.300 0.089 0.000 1.055 172 V CB -0.943 30.972 31.823 0.153 0.000 0.657 172 V HN 0.544 nan 8.190 nan 0.000 0.455 173 Q N -0.101 119.791 119.800 0.153 0.000 2.083 173 Q HA -0.174 4.166 4.340 -0.000 0.000 0.198 173 Q C 2.519 178.564 176.000 0.076 0.000 0.969 173 Q CA 1.400 57.289 55.803 0.145 0.000 0.838 173 Q CB 0.026 28.908 28.738 0.240 0.000 0.900 173 Q HN 0.590 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 -0.140 4.200 4.340 -0.000 0.000 0.230 174 R C 2.150 178.375 176.300 -0.126 0.000 1.111 174 R CA 1.338 57.435 56.100 -0.005 0.000 0.976 174 R CB -0.079 30.251 30.300 0.049 0.000 0.870 174 R HN 0.185 nan 8.270 nan 0.000 0.445 175 E N 0.297 120.308 120.200 -0.315 0.000 2.107 175 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 175 E C 0.717 176.937 176.600 -0.633 0.000 0.982 175 E CA 1.315 57.347 56.400 -0.612 0.000 0.809 175 E CB 0.064 29.044 29.700 -1.199 0.000 0.756 175 E HN 0.262 nan 8.360 nan 0.000 0.459 176 F N 0.580 120.420 119.950 -0.183 0.000 2.678 176 F HA 0.242 4.769 4.527 -0.000 0.000 0.305 176 F C -0.014 175.729 175.800 -0.094 0.000 1.090 176 F CA -0.177 57.749 58.000 -0.123 0.000 1.272 176 F CB 0.414 39.345 39.000 -0.115 0.000 1.060 176 F HN -0.217 nan 8.300 nan 0.000 0.576 177 D N 1.604 122.024 120.400 0.034 0.000 2.755 177 D HA -0.160 4.480 4.640 -0.000 0.000 0.227 177 D C -0.585 175.716 176.300 0.002 0.000 1.211 177 D CA 0.490 54.490 54.000 -0.001 0.000 0.663 177 D CB -0.906 39.872 40.800 -0.036 0.000 0.983 177 D HN 0.005 nan 8.370 nan 0.000 0.407 178 V N 2.000 121.934 119.914 0.032 0.000 2.334 178 V HA 0.277 4.397 4.120 -0.000 0.000 0.281 178 V C -1.650 174.427 176.094 -0.027 0.000 1.016 178 V CA -1.429 60.871 62.300 -0.001 0.000 0.832 178 V CB 1.928 33.753 31.823 0.003 0.000 0.999 178 V HN 0.032 nan 8.190 nan 0.000 0.439 179 P HA 0.175 nan 4.420 nan 0.000 0.266 179 P C -0.702 176.579 177.300 -0.031 0.000 1.193 179 P CA 0.325 63.418 63.100 -0.012 0.000 0.770 179 P CB 1.141 32.868 31.700 0.044 0.000 0.836 180 I N 2.083 122.579 120.570 -0.122 0.000 2.533 180 I HA 0.238 4.408 4.170 -0.000 0.000 0.290 180 I C -0.459 175.577 176.117 -0.135 0.000 1.056 180 I CA -1.064 60.084 61.300 -0.252 0.000 1.057 180 I CB 2.227 39.804 38.000 -0.706 0.000 1.240 180 I HN 0.127 nan 8.210 nan 0.000 0.423 181 L N 7.016 128.229 121.223 -0.016 0.000 2.301 181 L HA 0.424 4.764 4.340 -0.000 0.000 0.278 181 L C -0.831 176.083 176.870 0.074 0.000 1.022 181 L CA -0.181 54.724 54.840 0.109 0.000 0.854 181 L CB 0.403 42.559 42.059 0.161 0.000 1.226 181 L HN 0.504 nan 8.230 nan 0.000 0.429 182 H N 3.553 122.659 119.070 0.060 0.000 2.488 182 H HA 0.693 5.249 4.556 -0.000 0.000 0.322 182 H C -1.212 174.187 175.328 0.120 0.000 1.078 182 H CA -0.634 55.476 56.048 0.104 0.000 1.260 182 H CB 1.258 31.183 29.762 0.273 0.000 1.425 182 H HN 0.420 nan 8.280 nan 0.000 0.471 183 V N 5.968 125.907 119.914 0.042 0.000 2.417 183 V HA 0.460 4.580 4.120 -0.000 0.000 0.291 183 V C -0.130 176.056 176.094 0.153 0.000 1.024 183 V CA -0.449 61.921 62.300 0.117 0.000 0.861 183 V CB 1.337 33.194 31.823 0.057 0.000 0.985 183 V HN 0.985 nan 8.190 nan 0.000 0.436 184 T N 1.955 116.637 114.554 0.215 0.000 2.731 184 T HA 0.444 4.794 4.350 -0.000 0.000 0.300 184 T C 0.091 174.940 174.700 0.248 0.000 1.283 184 T CA -0.412 61.826 62.100 0.230 0.000 1.005 184 T CB 1.622 70.608 68.868 0.198 0.000 1.420 184 T HN 0.844 nan 8.240 nan 0.000 0.503 185 H N -0.755 118.411 119.070 0.160 0.000 3.058 185 H HA 0.378 4.934 4.556 -0.000 0.000 0.266 185 H C -0.765 174.694 175.328 0.219 0.000 1.135 185 H CA -0.251 55.936 56.048 0.231 0.000 1.174 185 H CB 0.348 30.214 29.762 0.174 0.000 1.581 185 H HN 0.484 nan 8.280 nan 0.000 0.553 186 D N 1.302 121.528 120.400 -0.291 0.000 2.329 186 D HA 0.209 4.849 4.640 -0.000 0.000 0.232 186 D C 1.295 177.553 176.300 -0.070 0.000 1.088 186 D CA -0.508 53.345 54.000 -0.245 0.000 0.835 186 D CB 1.323 41.931 40.800 -0.320 0.000 1.078 186 D HN 0.052 nan 8.370 nan 0.000 0.495 187 L N 3.680 124.868 121.223 -0.059 0.000 1.989 187 L HA -0.194 4.146 4.340 -0.000 0.000 0.211 187 L C 2.260 179.121 176.870 -0.015 0.000 1.071 187 L CA 0.979 55.811 54.840 -0.013 0.000 0.749 187 L CB -0.489 41.551 42.059 -0.031 0.000 0.890 187 L HN 0.651 nan 8.230 nan 0.000 0.431 188 I N -0.146 120.401 120.570 -0.039 0.000 2.229 188 I HA -0.375 3.795 4.170 -0.000 0.000 0.250 188 I C 2.454 178.540 176.117 -0.052 0.000 1.096 188 I CA 1.582 62.858 61.300 -0.040 0.000 1.358 188 I CB -0.360 37.614 38.000 -0.045 0.000 1.047 188 I HN 0.392 nan 8.210 nan 0.000 0.422 189 E N 0.500 120.662 120.200 -0.063 0.000 2.076 189 E HA -0.110 4.240 4.350 -0.000 0.000 0.190 189 E C 2.385 178.910 176.600 -0.126 0.000 0.979 189 E CA 0.995 57.332 56.400 -0.105 0.000 0.807 189 E CB -0.127 29.519 29.700 -0.090 0.000 0.761 189 E HN 0.526 nan 8.360 nan 0.000 0.454 190 A N 1.892 124.681 122.820 -0.052 0.000 1.845 190 A HA -0.155 4.165 4.320 -0.000 0.000 0.215 190 A C 2.461 180.023 177.584 -0.036 0.000 1.195 190 A CA 1.872 53.897 52.037 -0.021 0.000 0.616 190 A CB -0.870 18.157 19.000 0.044 0.000 0.832 190 A HN 0.285 nan 8.150 nan 0.000 0.443 191 A N -1.394 121.422 122.820 -0.007 0.000 1.978 191 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 191 A C 2.104 179.664 177.584 -0.040 0.000 1.170 191 A CA 2.092 54.132 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 0.447 nan 8.150 nan 0.000 0.448 192 M N -1.563 117.989 119.600 -0.079 0.000 2.514 192 M HA 0.224 4.704 4.480 -0.000 0.000 0.258 192 M C 1.472 177.664 176.300 -0.181 0.000 1.119 192 M CA 1.000 56.236 55.300 -0.106 0.000 1.111 192 M CB -0.558 31.983 32.600 -0.099 0.000 1.390 192 M HN 0.422 nan 8.290 nan 0.000 0.475 193 L N -1.523 119.539 121.223 -0.268 0.000 2.663 193 L HA 0.378 4.718 4.340 -0.000 0.000 0.218 193 L C 1.073 177.674 176.870 -0.449 0.000 1.043 193 L CA -0.211 54.326 54.840 -0.505 0.000 0.876 193 L CB -0.425 41.096 42.059 -0.898 0.000 1.263 193 L HN -0.026 nan 8.230 nan 0.000 0.486 194 A N 0.673 123.358 122.820 -0.224 0.000 2.531 194 A HA 0.027 4.347 4.320 -0.000 0.000 0.236 194 A C 0.279 177.870 177.584 0.012 0.000 1.062 194 A CA 0.278 52.303 52.037 -0.021 0.000 0.760 194 A CB 0.058 19.084 19.000 0.044 0.000 0.995 194 A HN 0.272 nan 8.150 nan 0.000 0.501 195 D N 0.499 120.950 120.400 0.086 0.000 2.388 195 D HA 0.128 4.768 4.640 -0.000 0.000 0.208 195 D C 0.257 176.596 176.300 0.066 0.000 1.035 195 D CA 0.921 54.962 54.000 0.069 0.000 0.875 195 D CB 0.460 41.318 40.800 0.096 0.000 0.984 195 D HN 0.752 nan 8.370 nan 0.000 0.508 196 E N -0.200 120.056 120.200 0.093 0.000 2.408 196 E HA 0.543 4.893 4.350 -0.000 0.000 0.275 196 E C -1.280 175.383 176.600 0.104 0.000 0.935 196 E CA -0.768 55.681 56.400 0.081 0.000 0.775 196 E CB 3.491 33.240 29.700 0.082 0.000 1.277 196 E HN -0.300 nan 8.360 nan 0.000 0.455 197 V N 1.132 121.094 119.914 0.079 0.000 2.623 197 V HA 0.607 4.726 4.120 -0.000 0.000 0.304 197 V C -0.549 175.597 176.094 0.088 0.000 1.054 197 V CA -0.591 61.761 62.300 0.086 0.000 0.882 197 V CB 1.582 33.425 31.823 0.032 0.000 1.002 197 V HN 0.822 nan 8.190 nan 0.000 0.424 198 A N 4.198 127.092 122.820 0.124 0.000 2.269 198 A HA 0.973 5.293 4.320 -0.000 0.000 0.327 198 A C -0.897 176.694 177.584 0.011 0.000 1.112 198 A CA -0.671 51.425 52.037 0.099 0.000 0.865 198 A CB 1.827 20.929 19.000 0.170 0.000 1.227 198 A HN 0.855 nan 8.150 nan 0.000 0.498 199 V N 1.324 121.209 119.914 -0.047 0.000 2.577 199 V HA 0.308 4.428 4.120 -0.000 0.000 0.294 199 V C -0.486 175.501 176.094 -0.178 0.000 1.052 199 V CA -0.051 62.178 62.300 -0.117 0.000 0.891 199 V CB 1.252 33.024 31.823 -0.085 0.000 1.017 199 V HN 0.940 nan 8.190 nan 0.000 0.436 200 M N 5.322 124.782 119.600 -0.234 0.000 2.318 200 M HA 0.686 5.166 4.480 -0.000 0.000 0.347 200 M C -1.345 174.823 176.300 -0.221 0.000 1.175 200 M CA -0.430 54.737 55.300 -0.222 0.000 1.075 200 M CB 1.363 33.824 32.600 -0.232 0.000 1.614 200 M HN 0.516 nan 8.290 nan 0.000 0.456 201 L N 4.805 125.940 121.223 -0.146 0.000 2.611 201 L HA 0.319 4.659 4.340 -0.000 0.000 0.263 201 L C -0.410 176.437 176.870 -0.038 0.000 0.969 201 L CA -0.558 54.216 54.840 -0.110 0.000 0.894 201 L CB 1.448 43.436 42.059 -0.119 0.000 1.229 201 L HN 0.849 nan 8.230 nan 0.000 0.416 202 N N 2.749 121.472 118.700 0.039 0.000 2.780 202 N HA -0.177 4.563 4.740 -0.000 0.000 0.247 202 N C 0.970 176.483 175.510 0.006 0.000 1.076 202 N CA 1.150 54.264 53.050 0.107 0.000 0.688 202 N CB -0.369 38.133 38.487 0.026 0.000 0.957 202 N HN 1.172 nan 8.380 nan 0.000 0.551 203 G N -0.168 108.703 108.800 0.118 0.000 2.284 203 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.261 203 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.261 203 G C 0.122 174.952 174.900 -0.116 0.000 0.997 203 G CA 0.950 46.010 45.100 -0.068 0.000 0.621 203 G HN 0.658 nan 8.290 nan 0.000 0.534 204 R N 0.270 120.705 120.500 -0.108 0.000 2.407 204 R HA 0.647 4.987 4.340 -0.000 0.000 0.303 204 R C 0.074 176.304 176.300 -0.117 0.000 0.981 204 R CA -0.992 55.046 56.100 -0.103 0.000 0.905 204 R CB 0.441 30.689 30.300 -0.085 0.000 1.099 204 R HN 0.178 nan 8.270 nan 0.000 0.459 205 I N 6.246 126.740 120.570 -0.126 0.000 2.243 205 I HA 0.001 4.171 4.170 -0.000 0.000 0.297 205 I C 1.468 177.546 176.117 -0.065 0.000 1.161 205 I CA -0.320 60.899 61.300 -0.136 0.000 1.298 205 I CB 1.025 38.931 38.000 -0.157 0.000 1.475 205 I HN 0.626 nan 8.210 nan 0.000 0.561 206 V N 4.840 124.711 119.914 -0.071 0.000 2.220 206 V HA -0.243 3.877 4.120 -0.000 0.000 0.250 206 V C 0.867 176.947 176.094 -0.023 0.000 1.056 206 V CA 1.847 64.121 62.300 -0.044 0.000 1.016 206 V CB -0.530 31.263 31.823 -0.050 0.000 0.639 206 V HN 0.724 nan 8.190 nan 0.000 0.446 207 E N -1.802 118.385 120.200 -0.021 0.000 2.372 207 E HA 0.543 4.892 4.350 -0.000 0.000 0.279 207 E C -0.740 175.865 176.600 0.008 0.000 0.946 207 E CA -0.654 55.743 56.400 -0.005 0.000 0.769 207 E CB 2.766 32.459 29.700 -0.011 0.000 1.230 207 E HN 0.245 nan 8.360 nan 0.000 0.442 208 K N 0.731 121.143 120.400 0.021 0.000 2.395 208 K HA 0.823 5.143 4.320 -0.000 0.000 0.247 208 K C -0.393 176.211 176.600 0.007 0.000 0.973 208 K CA -0.303 56.006 56.287 0.037 0.000 0.828 208 K CB 1.966 34.510 32.500 0.073 0.000 1.272 208 K HN 0.653 nan 8.250 nan 0.000 0.439 209 G N 1.788 110.593 108.800 0.008 0.000 2.534 209 G HA2 0.086 4.046 3.960 -0.000 0.000 0.142 209 G HA3 0.086 4.046 3.960 -0.000 0.000 0.142 209 G C -1.641 173.253 174.900 -0.009 0.000 1.178 209 G CA -0.718 44.378 45.100 -0.007 0.000 1.037 209 G HN 0.446 nan 8.290 nan 0.000 0.474 210 K N 0.475 120.859 120.400 -0.027 0.000 2.259 210 K HA 0.598 4.918 4.320 -0.000 0.000 0.252 210 K C 1.200 177.747 176.600 -0.088 0.000 0.936 210 K CA -0.872 55.397 56.287 -0.029 0.000 0.810 210 K CB 2.745 35.242 32.500 -0.005 0.000 1.143 210 K HN 0.330 nan 8.250 nan 0.000 0.427 211 L N 2.042 123.202 121.223 -0.105 0.000 1.976 211 L HA -0.345 3.995 4.340 -0.000 0.000 0.223 211 L C 2.225 178.899 176.870 -0.327 0.000 1.081 211 L CA 1.918 56.591 54.840 -0.278 0.000 0.784 211 L CB -0.408 41.610 42.059 -0.069 0.000 0.896 211 L HN 0.690 nan 8.230 nan 0.000 0.438 212 K N -0.249 120.180 120.400 0.049 0.000 2.052 212 K HA -0.280 4.040 4.320 -0.000 0.000 0.215 212 K C 1.916 178.574 176.600 0.096 0.000 1.053 212 K CA 2.216 58.632 56.287 0.216 0.000 0.934 212 K CB -0.315 32.273 32.500 0.147 0.000 0.717 212 K HN 0.437 nan 8.250 nan 0.000 0.450 213 E N 0.759 120.960 120.200 0.002 0.000 2.058 213 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 213 E C 2.111 178.678 176.600 -0.055 0.000 0.997 213 E CA 1.109 57.504 56.400 -0.009 0.000 0.801 213 E CB -0.176 29.513 29.700 -0.018 0.000 0.746 213 E HN 0.249 nan 8.360 nan 0.000 0.450 214 L N -0.003 121.111 121.223 -0.183 0.000 2.127 214 L HA -0.184 4.156 4.340 -0.000 0.000 0.211 214 L C 2.089 178.831 176.870 -0.214 0.000 1.089 214 L CA 1.012 55.707 54.840 -0.241 0.000 0.757 214 L CB -0.404 41.439 42.059 -0.360 0.000 0.899 214 L HN 0.117 nan 8.230 nan 0.000 0.434 215 F N -0.048 119.921 119.950 0.032 0.000 2.025 215 F HA -0.220 4.307 4.527 -0.000 0.000 0.291 215 F C 2.971 178.784 175.800 0.022 0.000 1.150 215 F CA 1.158 59.173 58.000 0.025 0.000 1.166 215 F CB -0.972 38.037 39.000 0.015 0.000 0.995 215 F HN 0.078 nan 8.300 nan 0.000 0.474 216 S N 1.330 117.173 115.700 0.239 0.000 2.393 216 S HA -0.332 4.138 4.470 -0.000 0.000 0.235 216 S C 1.636 176.287 174.600 0.085 0.000 1.061 216 S CA 1.015 59.292 58.200 0.129 0.000 1.129 216 S CB -1.541 61.717 63.200 0.097 0.000 1.011 216 S HN 0.322 nan 8.310 nan 0.000 0.436 217 A N 2.447 125.304 122.820 0.062 0.000 3.046 217 A HA 0.272 4.592 4.320 -0.000 0.000 0.259 217 A C 0.313 177.923 177.584 0.044 0.000 1.843 217 A CA -0.313 51.748 52.037 0.040 0.000 1.451 217 A CB -0.709 18.303 19.000 0.020 0.000 1.025 217 A HN 0.547 nan 8.150 nan 0.000 0.625 218 K N 1.515 121.951 120.400 0.060 0.000 2.402 218 K HA 0.070 4.390 4.320 -0.000 0.000 0.285 218 K C -0.092 176.536 176.600 0.046 0.000 1.054 218 K CA -0.104 56.221 56.287 0.064 0.000 1.001 218 K CB 0.351 32.894 32.500 0.072 0.000 0.946 218 K HN 0.510 nan 8.250 nan 0.000 0.473 219 N N 2.258 120.984 118.700 0.043 0.000 2.273 219 N HA 0.038 4.778 4.740 -0.000 0.000 0.231 219 N C 0.860 176.392 175.510 0.037 0.000 1.134 219 N CA 0.343 53.413 53.050 0.033 0.000 0.856 219 N CB 1.270 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 1.491 110.319 108.800 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 1.306 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 -1.424 118.811 120.200 0.058 0.000 2.629 221 E HA 0.240 4.590 4.350 -0.000 0.000 0.197 221 E C 2.373 179.030 176.600 0.096 0.000 0.955 221 E CA 0.439 56.876 56.400 0.061 0.000 1.191 221 E CB 0.117 29.836 29.700 0.031 0.000 1.175 221 E HN 0.249 nan 8.360 nan 0.000 0.501 222 V N 1.736 121.698 119.914 0.081 0.000 2.667 222 V HA -0.104 4.016 4.120 -0.000 0.000 0.252 222 V C 2.316 178.509 176.094 0.166 0.000 1.065 222 V CA 1.582 63.952 62.300 0.116 0.000 1.083 222 V CB -0.333 31.522 31.823 0.054 0.000 0.692 222 V HN 0.391 nan 8.190 nan 0.000 0.468 223 A N -0.028 122.867 122.820 0.124 0.000 1.877 223 A HA -0.263 4.057 4.320 -0.000 0.000 0.216 223 A C 2.281 179.951 177.584 0.145 0.000 1.186 223 A CA 1.982 54.100 52.037 0.135 0.000 0.620 223 A CB -0.495 18.564 19.000 0.098 0.000 0.822 223 A HN 0.577 nan 8.150 nan 0.000 0.443 224 E N -1.271 119.007 120.200 0.131 0.000 2.038 224 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 224 E C 1.821 178.513 176.600 0.154 0.000 1.000 224 E CA 1.569 58.042 56.400 0.122 0.000 0.803 224 E CB -0.303 29.464 29.700 0.113 0.000 0.750 224 E HN 0.556 nan 8.360 nan 0.000 0.448 225 F N 1.310 121.294 119.950 0.057 0.000 2.069 225 F HA -0.159 4.368 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 1.447 59.484 58.000 0.062 0.000 1.214 225 F CB -0.155 38.874 39.000 0.048 0.000 0.978 225 F HN 0.012 nan 8.300 nan 0.000 0.474 226 L N 0.390 121.691 121.223 0.130 0.000 2.610 226 L HA -0.051 4.289 4.340 -0.000 0.000 0.232 226 L C 2.244 179.207 176.870 0.155 0.000 1.149 226 L CA 0.822 55.752 54.840 0.150 0.000 0.872 226 L CB -1.039 41.217 42.059 0.329 0.000 0.992 226 L HN 0.317 nan 8.230 nan 0.000 0.447 227 S N 0.001 115.733 115.700 0.054 0.000 2.555 227 S HA -0.055 4.415 4.470 -0.000 0.000 0.230 227 S C 2.000 176.569 174.600 -0.053 0.000 0.978 227 S CA 0.570 58.778 58.200 0.013 0.000 0.934 227 S CB -0.045 63.166 63.200 0.019 0.000 0.766 227 S HN 0.365 nan 8.310 nan 0.000 0.533 228 A N 2.100 124.861 122.820 -0.098 0.000 2.225 228 A HA 0.009 4.329 4.320 -0.000 0.000 0.215 228 A C 2.170 179.694 177.584 -0.100 0.000 1.164 228 A CA 0.582 52.550 52.037 -0.115 0.000 0.710 228 A CB -0.458 18.433 19.000 -0.181 0.000 0.780 228 A HN 0.414 nan 8.150 nan 0.000 0.473 229 R N 1.045 121.477 120.500 -0.113 0.000 2.105 229 R HA -0.138 4.202 4.340 -0.000 0.000 0.239 229 R C 1.466 177.686 176.300 -0.135 0.000 1.135 229 R CA 1.444 57.446 56.100 -0.162 0.000 0.967 229 R CB -1.008 29.087 30.300 -0.342 0.000 0.861 229 R HN 0.661 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 -0.153 4.587 4.740 -0.000 0.000 0.191 230 N C 2.058 177.528 175.510 -0.068 0.000 1.031 230 N CA 1.265 54.264 53.050 -0.086 0.000 0.852 230 N CB -0.526 37.922 38.487 -0.065 0.000 1.018 230 N HN 0.246 nan 8.380 nan 0.000 0.423 231 L N 0.699 121.885 121.223 -0.062 0.000 2.083 231 L HA -0.089 4.251 4.340 -0.000 0.000 0.209 231 L C 2.380 179.220 176.870 -0.050 0.000 1.083 231 L CA 0.812 55.623 54.840 -0.049 0.000 0.752 231 L CB -0.555 41.477 42.059 -0.045 0.000 0.899 231 L HN 0.094 nan 8.230 nan 0.000 0.433 232 L N -0.484 120.703 121.223 -0.061 0.000 2.141 232 L HA -0.181 4.158 4.340 -0.000 0.000 0.209 232 L C 2.478 179.314 176.870 -0.057 0.000 1.094 232 L CA 1.025 55.830 54.840 -0.057 0.000 0.763 232 L CB -0.261 41.759 42.059 -0.065 0.000 0.908 232 L HN 0.289 nan 8.230 nan 0.000 0.437 233 L N -0.686 120.497 121.223 -0.068 0.000 2.095 233 L HA -0.158 4.182 4.340 -0.000 0.000 0.204 233 L C 2.560 179.401 176.870 -0.048 0.000 1.080 233 L CA 1.121 55.922 54.840 -0.064 0.000 0.759 233 L CB -0.461 41.551 42.059 -0.079 0.000 0.914 233 L HN 0.167 nan 8.230 nan 0.000 0.439 234 K N -0.077 120.296 120.400 -0.045 0.000 2.103 234 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 234 K C 2.054 178.637 176.600 -0.030 0.000 1.048 234 K CA 1.162 57.428 56.287 -0.035 0.000 0.930 234 K CB -0.274 32.207 32.500 -0.032 0.000 0.716 234 K HN 0.098 nan 8.250 nan 0.000 0.444 235 V N 1.775 121.671 119.914 -0.031 0.000 2.358 235 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 235 V C 2.484 178.563 176.094 -0.025 0.000 1.047 235 V CA 2.210 64.495 62.300 -0.026 0.000 1.035 235 V CB -0.513 31.294 31.823 -0.026 0.000 0.658 235 V HN 0.439 nan 8.190 nan 0.000 0.452 236 S N 0.060 115.742 115.700 -0.029 0.000 2.399 236 S HA -0.237 4.233 4.470 -0.000 0.000 0.231 236 S C 1.881 176.466 174.600 -0.024 0.000 1.022 236 S CA 1.406 59.590 58.200 -0.027 0.000 0.983 236 S CB -0.386 62.795 63.200 -0.032 0.000 0.803 236 S HN 0.638 nan 8.310 nan 0.000 0.480 237 K N 1.276 121.660 120.400 -0.026 0.000 2.001 237 K HA 0.150 4.470 4.320 -0.000 0.000 0.208 237 K C 2.066 178.655 176.600 -0.019 0.000 1.048 237 K CA 1.552 57.825 56.287 -0.022 0.000 0.932 237 K CB -0.485 32.001 32.500 -0.024 0.000 0.715 237 K HN 0.377 nan 8.250 nan 0.000 0.437 238 I N 1.534 122.093 120.570 -0.018 0.000 2.657 238 I HA -0.171 3.999 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 0.785 62.076 61.300 -0.015 0.000 1.453 238 I CB -0.320 37.671 38.000 -0.014 0.000 1.092 238 I HN 0.065 nan 8.210 nan 0.000 0.452 239 L N 0.295 121.509 121.223 -0.015 0.000 2.346 239 L HA 0.387 4.727 4.340 -0.000 0.000 0.274 239 L C -0.253 176.609 176.870 -0.013 0.000 1.007 239 L CA -1.004 53.829 54.840 -0.013 0.000 0.818 239 L CB 1.214 43.265 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 -0.012 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