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_B 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 0.104 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 3.170 123.107 119.950 -0.022 0.000 2.095 2 F HA 0.015 4.541 4.527 -0.001 0.000 0.298 2 F C 0.446 176.248 175.800 0.004 0.000 1.104 2 F CA 1.645 59.642 58.000 -0.004 0.000 1.232 2 F CB 0.315 39.318 39.000 0.005 0.000 0.987 2 F HN 0.510 nan 8.300 nan 0.000 0.475 3 L N 1.363 122.536 121.223 -0.083 0.000 2.349 3 L HA 0.405 4.743 4.340 -0.003 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 -0.155 0.000 0.825 3 L CB 1.437 43.455 42.059 -0.068 0.000 1.243 3 L HN -0.099 nan 8.230 nan 0.000 0.412 4 K N 4.392 124.770 120.400 -0.036 0.000 2.270 4 K HA 0.800 5.118 4.320 -0.003 0.000 0.255 4 K C -1.579 175.065 176.600 0.073 0.000 0.936 4 K CA -0.884 55.409 56.287 0.010 0.000 0.809 4 K CB 2.669 35.162 32.500 -0.011 0.000 1.131 4 K HN 0.409 nan 8.250 nan 0.000 0.427 5 V N 3.168 123.183 119.914 0.170 0.000 2.532 5 V HA 0.347 4.464 4.120 -0.003 0.000 0.294 5 V C -0.875 175.335 176.094 0.193 0.000 1.036 5 V CA -0.791 61.620 62.300 0.185 0.000 0.876 5 V CB 1.560 33.543 31.823 0.267 0.000 1.012 5 V HN 0.713 nan 8.190 nan 0.000 0.432 6 R N 3.832 124.398 120.500 0.110 0.000 2.435 6 R HA 0.853 5.191 4.340 -0.003 0.000 0.308 6 R C -0.854 175.485 176.300 0.064 0.000 0.975 6 R CA -0.033 56.121 56.100 0.090 0.000 0.867 6 R CB 1.621 31.955 30.300 0.056 0.000 1.171 6 R HN 0.886 nan 8.270 nan 0.000 0.470 7 A N 3.635 126.498 122.820 0.072 0.000 2.597 7 A HA 0.425 4.743 4.320 -0.003 0.000 0.292 7 A C -1.623 175.984 177.584 0.038 0.000 1.057 7 A CA -0.907 51.157 52.037 0.045 0.000 0.674 7 A CB 1.637 20.659 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 5.007 4.350 -0.003 0.000 0.268 8 E C -1.068 175.531 176.600 -0.003 0.000 0.907 8 E CA -0.880 55.518 56.400 -0.004 0.000 0.786 8 E CB 2.246 31.936 29.700 -0.017 0.000 1.191 8 E HN 0.429 nan 8.360 nan 0.000 0.411 9 K N 1.677 122.068 120.400 -0.014 0.000 2.550 9 K HA 0.300 4.618 4.320 -0.003 0.000 0.252 9 K C -1.741 174.852 176.600 -0.012 0.000 0.943 9 K CA -0.558 55.732 56.287 0.005 0.000 0.806 9 K CB 1.652 34.178 32.500 0.043 0.000 1.289 9 K HN 0.402 nan 8.250 nan 0.000 0.435 10 R N 4.745 125.248 120.500 0.005 0.000 2.393 10 R HA 0.610 4.948 4.340 -0.003 0.000 0.310 10 R C -1.094 175.242 176.300 0.060 0.000 0.968 10 R CA -0.609 55.496 56.100 0.009 0.000 0.867 10 R CB 0.721 31.020 30.300 -0.003 0.000 1.124 10 R HN 0.644 nan 8.270 nan 0.000 0.450 11 L N 5.499 126.789 121.223 0.112 0.000 2.563 11 L HA 0.331 4.669 4.340 -0.003 0.000 0.259 11 L C 0.451 177.407 176.870 0.142 0.000 1.034 11 L CA -0.308 54.612 54.840 0.133 0.000 0.899 11 L CB 1.574 43.744 42.059 0.185 0.000 1.159 11 L HN 1.116 nan 8.230 nan 0.000 0.456 12 G N 2.457 111.307 108.800 0.084 0.000 2.531 12 G HA2 -0.313 3.645 3.960 -0.003 0.000 0.274 12 G HA3 -0.313 3.645 3.960 -0.003 0.000 0.274 12 G C 0.441 175.389 174.900 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 0.601 119.357 118.700 0.095 0.000 2.370 13 N HA 0.192 4.930 4.740 -0.003 0.000 0.198 13 N C -0.068 175.523 175.510 0.136 0.000 1.156 13 N CA 0.393 53.493 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 0.307 nan 8.380 nan 0.000 0.468 14 F N 1.568 121.515 119.950 -0.005 0.000 2.420 14 F HA 0.398 4.918 4.527 -0.011 0.000 0.342 14 F C -0.103 175.695 175.800 -0.003 0.000 1.113 14 F CA -0.981 57.016 58.000 -0.006 0.000 1.059 14 F CB 0.860 39.857 39.000 -0.005 0.000 1.128 14 F HN -0.283 nan 8.300 nan 0.000 0.475 15 R N 6.567 126.593 120.500 -0.790 0.000 2.513 15 R HA 0.478 4.816 4.340 -0.003 0.000 0.301 15 R C -1.560 174.265 176.300 -0.790 0.000 0.968 15 R CA -0.912 54.850 56.100 -0.564 0.000 0.872 15 R CB 2.112 32.235 30.300 -0.296 0.000 1.177 15 R HN 0.699 nan 8.270 nan 0.000 0.444 16 L N 4.541 125.493 121.223 -0.450 0.000 2.313 16 L HA 0.403 4.741 4.340 -0.003 0.000 0.273 16 L C -1.051 175.758 176.870 -0.102 0.000 1.028 16 L CA -0.497 54.192 54.840 -0.253 0.000 0.871 16 L CB 0.595 42.655 42.059 0.001 0.000 1.242 16 L HN 0.788 nan 8.230 nan 0.000 0.434 17 N N 4.445 123.084 118.700 -0.102 0.000 2.524 17 N HA 0.520 5.258 4.740 -0.003 0.000 0.261 17 N C -0.988 174.515 175.510 -0.012 0.000 0.998 17 N CA -0.794 52.231 53.050 -0.041 0.000 0.915 17 N CB 2.024 40.478 38.487 -0.055 0.000 1.187 17 N HN 0.231 nan 8.380 nan 0.000 0.507 18 V N -0.847 119.097 119.914 0.049 0.000 2.815 18 V HA 0.640 4.758 4.120 -0.003 0.000 0.314 18 V C -0.803 175.363 176.094 0.120 0.000 1.064 18 V CA -0.721 61.626 62.300 0.079 0.000 0.952 18 V CB 2.026 33.939 31.823 0.150 0.000 1.020 18 V HN 0.744 nan 8.190 nan 0.000 0.439 19 D N 2.159 122.636 120.400 0.129 0.000 2.402 19 D HA 0.396 5.034 4.640 -0.003 0.000 0.252 19 D C -2.031 174.401 176.300 0.221 0.000 1.294 19 D CA -0.111 53.970 54.000 0.136 0.000 0.948 19 D CB 1.669 42.511 40.800 0.071 0.000 1.202 19 D HN 0.610 nan 8.370 nan 0.000 0.561 20 F N 2.886 122.887 119.950 0.085 0.000 2.562 20 F HA 0.385 4.911 4.527 -0.002 0.000 0.319 20 F C -0.823 175.036 175.800 0.100 0.000 1.154 20 F CA -0.542 57.520 58.000 0.103 0.000 0.931 20 F CB 1.516 40.644 39.000 0.213 0.000 1.198 20 F HN 0.057 nan 8.300 nan 0.000 0.444 21 E N 6.338 126.230 120.200 -0.513 0.000 2.212 21 E HA 0.573 4.921 4.350 -0.003 0.000 0.270 21 E C -1.205 174.886 176.600 -0.848 0.000 0.956 21 E CA -1.178 54.951 56.400 -0.452 0.000 0.825 21 E CB 2.806 32.373 29.700 -0.222 0.000 1.167 21 E HN 0.742 nan 8.360 nan 0.000 0.400 22 M N 0.513 119.827 119.600 -0.477 0.000 2.421 22 M HA 0.488 4.966 4.480 -0.003 0.000 0.287 22 M C -0.464 175.822 176.300 -0.024 0.000 1.183 22 M CA -0.384 54.725 55.300 -0.319 0.000 0.916 22 M CB 1.933 34.440 32.600 -0.155 0.000 1.701 22 M HN 0.560 nan 8.290 nan 0.000 0.470 23 G N 1.753 110.570 108.800 0.028 0.000 2.468 23 G HA2 0.285 4.243 3.960 -0.003 0.000 0.264 23 G HA3 0.285 4.243 3.960 -0.003 0.000 0.264 23 G C -0.202 174.779 174.900 0.136 0.000 1.460 23 G CA -0.424 44.720 45.100 0.073 0.000 1.060 23 G HN 0.825 nan 8.290 nan 0.000 0.543 24 R N -0.557 119.964 120.500 0.035 0.000 2.629 24 R HA 0.249 4.587 4.340 -0.003 0.000 0.386 24 R C -0.424 175.841 176.300 -0.058 0.000 1.071 24 R CA 0.125 56.158 56.100 -0.111 0.000 1.104 24 R CB 0.026 30.177 30.300 -0.249 0.000 1.370 24 R HN 0.672 nan 8.270 nan 0.000 0.574 25 D N -1.900 118.520 120.400 0.034 0.000 2.602 25 D HA 0.012 4.650 4.640 -0.003 0.000 0.228 25 D C -0.877 175.499 176.300 0.127 0.000 1.202 25 D CA -0.506 53.539 54.000 0.076 0.000 1.084 25 D CB 0.081 40.935 40.800 0.091 0.000 1.204 25 D HN -0.005 nan 8.370 nan 0.000 0.629 26 Y N -0.046 120.296 120.300 0.069 0.000 2.676 26 Y HA 0.353 4.902 4.550 -0.003 0.000 0.338 26 Y C -0.376 175.589 175.900 0.109 0.000 1.057 26 Y CA -1.126 57.029 58.100 0.091 0.000 1.314 26 Y CB 0.491 38.990 38.460 0.066 0.000 1.164 26 Y HN 0.456 nan 8.280 nan 0.000 0.509 27 C N 4.552 124.037 119.300 0.309 0.000 2.443 27 C HA 0.811 5.269 4.460 -0.003 0.000 0.369 27 C C -0.518 174.701 174.990 0.381 0.000 1.241 27 C CA -0.197 59.015 59.018 0.323 0.000 2.413 27 C CB 0.339 28.289 27.740 0.351 0.000 2.451 27 C HN 0.587 nan 8.230 nan 0.000 0.595 28 V N 5.488 125.591 119.914 0.316 0.000 2.653 28 V HA 0.297 4.414 4.120 -0.003 0.000 0.298 28 V C -0.502 175.714 176.094 0.203 0.000 1.097 28 V CA -0.299 62.176 62.300 0.292 0.000 0.908 28 V CB 1.476 33.434 31.823 0.226 0.000 1.024 28 V HN 0.878 nan 8.190 nan 0.000 0.435 29 L N 3.789 125.109 121.223 0.162 0.000 2.272 29 L HA 0.808 5.146 4.340 -0.003 0.000 0.289 29 L C -0.690 176.220 176.870 0.066 0.000 1.032 29 L CA -0.392 54.487 54.840 0.065 0.000 0.810 29 L CB 1.258 43.267 42.059 -0.084 0.000 1.205 29 L HN 0.402 nan 8.230 nan 0.000 0.422 30 L N 3.812 125.074 121.223 0.065 0.000 2.375 30 L HA 0.885 5.223 4.340 -0.003 0.000 0.271 30 L C 0.571 177.377 176.870 -0.107 0.000 1.107 30 L CA -0.085 54.822 54.840 0.113 0.000 0.806 30 L CB 1.524 43.769 42.059 0.310 0.000 1.146 30 L HN 0.975 nan 8.230 nan 0.000 0.447 31 G N 2.380 111.118 108.800 -0.103 0.000 2.498 31 G HA2 0.370 4.328 3.960 -0.003 0.000 0.301 31 G HA3 0.370 4.328 3.960 -0.003 0.000 0.301 31 G C -3.208 171.654 174.900 -0.062 0.000 1.577 31 G CA -0.741 44.175 45.100 -0.306 0.000 0.868 31 G HN 0.230 nan 8.290 nan 0.000 0.599 32 P HA 0.266 nan 4.420 nan 0.000 0.272 32 P C 0.533 177.843 177.300 0.016 0.000 1.254 32 P CA 0.041 63.203 63.100 0.102 0.000 0.795 32 P CB 0.445 32.194 31.700 0.083 0.000 1.022 33 T N 0.713 115.251 114.554 -0.027 0.000 2.870 33 T HA 0.380 4.728 4.350 -0.003 0.000 0.300 33 T C 1.041 175.698 174.700 -0.071 0.000 0.989 33 T CA 1.398 63.446 62.100 -0.087 0.000 1.139 33 T CB -0.640 68.147 68.868 -0.135 0.000 0.920 33 T HN 0.797 nan 8.240 nan 0.000 0.537 34 G N 2.105 110.847 108.800 -0.097 0.000 2.142 34 G HA2 -0.113 3.845 3.960 -0.003 0.000 0.225 34 G HA3 -0.113 3.845 3.960 -0.003 0.000 0.225 34 G C 0.673 175.513 174.900 -0.101 0.000 1.015 34 G CA 0.093 45.111 45.100 -0.138 0.000 0.716 34 G HN 0.996 nan 8.290 nan 0.000 0.508 35 A N -0.728 122.058 122.820 -0.056 0.000 2.220 35 A HA 0.632 4.950 4.320 -0.003 0.000 0.211 35 A C 2.359 180.025 177.584 0.136 0.000 1.176 35 A CA 1.812 53.864 52.037 0.025 0.000 0.834 35 A CB -0.068 18.902 19.000 -0.051 0.000 0.868 35 A HN 2.421 nan 8.150 nan 0.000 0.488 36 G N -0.528 108.285 108.800 0.022 0.000 2.168 36 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.197 36 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.197 36 G C 0.845 175.818 174.900 0.121 0.000 0.997 36 G CA 0.559 45.745 45.100 0.144 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 -0.034 4.284 4.320 -0.003 0.000 0.209 37 K C 2.669 179.353 176.600 0.139 0.000 1.048 37 K CA 1.903 58.232 56.287 0.070 0.000 0.927 37 K CB -0.269 32.246 32.500 0.026 0.000 0.712 37 K HN 0.320 nan 8.250 nan 0.000 0.441 38 S N 0.541 116.286 115.700 0.076 0.000 2.383 38 S HA -0.119 4.349 4.470 -0.003 0.000 0.227 38 S C 2.196 176.864 174.600 0.113 0.000 1.026 38 S CA 1.427 59.680 58.200 0.089 0.000 0.981 38 S CB -0.358 62.864 63.200 0.037 0.000 0.818 38 S HN 0.306 nan 8.310 nan 0.000 0.472 39 V N -0.317 119.657 119.914 0.100 0.000 2.453 39 V HA -0.060 4.058 4.120 -0.003 0.000 0.247 39 V C 1.882 178.053 176.094 0.128 0.000 1.048 39 V CA 1.441 63.802 62.300 0.101 0.000 1.049 39 V CB -1.271 30.631 31.823 0.132 0.000 0.672 39 V HN 0.368 nan 8.190 nan 0.000 0.457 40 F N 1.270 121.238 119.950 0.029 0.000 2.063 40 F HA -0.183 4.341 4.527 -0.005 0.000 0.298 40 F C 2.090 177.885 175.800 -0.009 0.000 1.109 40 F CA 2.094 60.089 58.000 -0.009 0.000 1.212 40 F CB -0.409 38.555 39.000 -0.059 0.000 0.973 40 F HN 0.075 nan 8.300 nan 0.000 0.480 41 L N -0.118 121.115 121.223 0.017 0.000 2.083 41 L HA -0.201 4.137 4.340 -0.003 0.000 0.209 41 L C 2.339 179.202 176.870 -0.012 0.000 1.083 41 L CA 1.735 56.571 54.840 -0.007 0.000 0.752 41 L CB -0.852 41.334 42.059 0.211 0.000 0.899 41 L HN 0.248 nan 8.230 nan 0.000 0.433 42 E N -0.025 120.166 120.200 -0.015 0.000 2.204 42 E HA -0.204 4.144 4.350 -0.003 0.000 0.194 42 E C 2.278 178.778 176.600 -0.167 0.000 0.989 42 E CA 0.663 56.970 56.400 -0.155 0.000 0.824 42 E CB 0.045 29.680 29.700 -0.109 0.000 0.756 42 E HN 0.472 nan 8.360 nan 0.000 0.477 43 L N 0.833 121.965 121.223 -0.153 0.000 1.988 43 L HA -0.183 4.155 4.340 -0.003 0.000 0.207 43 L C 2.289 179.036 176.870 -0.205 0.000 1.071 43 L CA 0.735 55.476 54.840 -0.164 0.000 0.744 43 L CB -0.145 41.810 42.059 -0.174 0.000 0.893 43 L HN 0.156 nan 8.230 nan 0.000 0.433 44 I N 0.295 120.685 120.570 -0.300 0.000 2.118 44 I HA -0.317 3.851 4.170 -0.003 0.000 0.241 44 I C 2.869 178.893 176.117 -0.156 0.000 1.070 44 I CA 1.720 62.871 61.300 -0.248 0.000 1.327 44 I CB -1.840 35.995 38.000 -0.275 0.000 1.034 44 I HN 0.268 nan 8.210 nan 0.000 0.405 45 A N 0.276 123.007 122.820 -0.148 0.000 1.958 45 A HA -0.089 4.229 4.320 -0.003 0.000 0.221 45 A C 2.011 179.494 177.584 -0.168 0.000 1.178 45 A CA 2.196 54.134 52.037 -0.166 0.000 0.642 45 A CB -1.086 17.689 19.000 -0.374 0.000 0.816 45 A HN 0.809 nan 8.150 nan 0.000 0.453 46 G N -2.092 106.611 108.800 -0.162 0.000 2.165 46 G HA2 -0.182 3.776 3.960 -0.003 0.000 0.226 46 G HA3 -0.182 3.776 3.960 -0.003 0.000 0.226 46 G C 0.354 175.173 174.900 -0.135 0.000 1.035 46 G CA 0.230 45.255 45.100 -0.125 0.000 0.744 46 G HN 0.573 nan 8.290 nan 0.000 0.501 47 I N -0.199 120.266 120.570 -0.175 0.000 3.974 47 I HA 0.323 4.491 4.170 -0.003 0.000 0.334 47 I C 0.054 176.098 176.117 -0.121 0.000 1.437 47 I CA 0.034 61.230 61.300 -0.173 0.000 1.113 47 I CB 0.928 38.756 38.000 -0.286 0.000 1.063 47 I HN 0.020 nan 8.210 nan 0.000 0.400 48 V N 0.994 120.848 119.914 -0.099 0.000 2.739 48 V HA 0.166 4.284 4.120 -0.003 0.000 0.293 48 V C -0.538 175.523 176.094 -0.054 0.000 1.199 48 V CA -1.038 61.224 62.300 -0.064 0.000 0.931 48 V CB 2.130 33.923 31.823 -0.050 0.000 1.052 48 V HN 0.081 nan 8.190 nan 0.000 0.441 49 K N 5.970 126.346 120.400 -0.040 0.000 2.218 49 K HA 0.488 4.806 4.320 -0.003 0.000 0.276 49 K C -2.422 174.165 176.600 -0.021 0.000 1.022 49 K CA -1.444 54.823 56.287 -0.034 0.000 0.946 49 K CB 1.365 33.848 32.500 -0.028 0.000 1.000 49 K HN 0.395 nan 8.250 nan 0.000 0.468 50 P HA 0.070 nan 4.420 nan 0.000 0.279 50 P C -0.530 176.767 177.300 -0.006 0.000 1.252 50 P CA -0.327 62.769 63.100 -0.007 0.000 0.811 50 P CB 0.923 32.619 31.700 -0.006 0.000 1.035 51 D N 0.471 120.870 120.400 -0.002 0.000 2.084 51 D HA -0.076 4.562 4.640 -0.003 0.000 0.196 51 D C 1.062 177.359 176.300 -0.005 0.000 0.985 51 D CA 1.597 55.595 54.000 -0.004 0.000 0.826 51 D CB 0.278 41.076 40.800 -0.004 0.000 0.978 51 D HN 0.391 nan 8.370 nan 0.000 0.456 52 R N -0.562 119.936 120.500 -0.004 0.000 2.795 52 R HA 0.477 4.815 4.340 -0.003 0.000 0.275 52 R C -0.234 176.067 176.300 0.001 0.000 0.981 52 R CA 0.105 56.203 56.100 -0.003 0.000 0.917 52 R CB 2.075 32.372 30.300 -0.005 0.000 1.202 52 R HN 0.240 nan 8.270 nan 0.000 0.469 53 G N 1.568 110.369 108.800 0.001 0.000 2.631 53 G HA2 -0.153 3.805 3.960 -0.003 0.000 0.504 53 G HA3 -0.153 3.805 3.960 -0.003 0.000 0.504 53 G C -1.290 173.610 174.900 0.000 0.000 1.306 53 G CA -0.102 45.001 45.100 0.005 0.000 0.897 53 G HN 0.794 nan 8.290 nan 0.000 0.520 54 E N -2.623 117.579 120.200 0.003 0.000 2.449 54 E HA 0.682 5.029 4.350 -0.003 0.000 0.278 54 E C -1.525 175.070 176.600 -0.008 0.000 0.992 54 E CA -1.166 55.229 56.400 -0.008 0.000 0.807 54 E CB 2.286 31.979 29.700 -0.011 0.000 1.350 54 E HN 0.887 nan 8.360 nan 0.000 0.462 55 V N 1.463 121.361 119.914 -0.027 0.000 2.325 55 V HA 0.367 4.485 4.120 -0.003 0.000 0.280 55 V C -0.483 175.580 176.094 -0.052 0.000 1.016 55 V CA -0.579 61.697 62.300 -0.040 0.000 0.818 55 V CB 0.943 32.724 31.823 -0.070 0.000 1.019 55 V HN 0.523 nan 8.190 nan 0.000 0.434 56 R N 3.839 124.310 120.500 -0.048 0.000 2.297 56 R HA 0.648 4.986 4.340 -0.003 0.000 0.308 56 R C -0.982 175.243 176.300 -0.126 0.000 1.029 56 R CA -0.663 55.396 56.100 -0.068 0.000 0.929 56 R CB 1.635 31.907 30.300 -0.046 0.000 1.046 56 R HN 0.498 nan 8.270 nan 0.000 0.461 57 L N 3.247 124.372 121.223 -0.163 0.000 2.415 57 L HA 0.267 4.605 4.340 -0.003 0.000 0.268 57 L C -0.258 176.457 176.870 -0.258 0.000 0.984 57 L CA 0.164 54.819 54.840 -0.308 0.000 0.853 57 L CB 0.938 42.820 42.059 -0.295 0.000 1.215 57 L HN 0.883 nan 8.230 nan 0.000 0.419 58 N N 3.685 122.218 118.700 -0.278 0.000 2.862 58 N HA -0.169 4.569 4.740 -0.003 0.000 0.248 58 N C 0.938 176.444 175.510 -0.007 0.000 1.116 58 N CA 0.852 53.877 53.050 -0.041 0.000 0.727 58 N CB -0.794 37.715 38.487 0.037 0.000 1.083 58 N HN 1.309 nan 8.380 nan 0.000 0.555 59 G N -1.496 107.285 108.800 -0.033 0.000 2.304 59 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.252 59 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.252 59 G C 0.244 175.131 174.900 -0.022 0.000 1.014 59 G CA 0.539 45.631 45.100 -0.014 0.000 0.619 59 G HN 1.152 nan 8.290 nan 0.000 0.525 60 A N 0.518 123.320 122.820 -0.031 0.000 2.363 60 A HA 0.533 4.851 4.320 -0.003 0.000 0.270 60 A C 0.202 177.762 177.584 -0.040 0.000 1.121 60 A CA 0.380 52.400 52.037 -0.028 0.000 0.800 60 A CB 0.526 19.512 19.000 -0.023 0.000 1.052 60 A HN 0.387 nan 8.150 nan 0.000 0.493 61 D N 2.186 122.568 120.400 -0.030 0.000 2.371 61 D HA 0.126 4.764 4.640 -0.003 0.000 0.256 61 D C 0.538 176.816 176.300 -0.037 0.000 1.193 61 D CA 0.241 54.222 54.000 -0.032 0.000 0.881 61 D CB 0.555 41.341 40.800 -0.023 0.000 1.143 61 D HN 0.455 nan 8.370 nan 0.000 0.473 62 I N 2.489 123.031 120.570 -0.047 0.000 3.939 62 I HA -0.151 4.017 4.170 -0.003 0.000 0.313 62 I C 1.889 177.979 176.117 -0.046 0.000 1.274 62 I CA 0.093 61.363 61.300 -0.050 0.000 1.301 62 I CB 0.217 38.176 38.000 -0.068 0.000 1.105 62 I HN 0.395 nan 8.210 nan 0.000 0.427 63 T N 2.653 117.181 114.554 -0.043 0.000 2.624 63 T HA -0.180 4.168 4.350 -0.003 0.000 0.266 63 T C -0.419 174.260 174.700 -0.035 0.000 1.050 63 T CA 1.899 63.975 62.100 -0.040 0.000 1.163 63 T CB -1.872 66.977 68.868 -0.031 0.000 0.861 63 T HN 0.323 nan 8.240 nan 0.000 0.443 64 P HA 0.070 nan 4.420 nan 0.000 0.225 64 P C 0.499 177.783 177.300 -0.026 0.000 1.148 64 P CA 0.565 63.650 63.100 -0.025 0.000 0.779 64 P CB -0.235 31.453 31.700 -0.020 0.000 0.780 65 L N 0.648 121.853 121.223 -0.030 0.000 2.436 65 L HA 0.255 4.593 4.340 -0.003 0.000 0.265 65 L C -2.077 174.772 176.870 -0.034 0.000 1.168 65 L CA -2.050 52.773 54.840 -0.029 0.000 0.815 65 L CB -0.055 41.986 42.059 -0.030 0.000 1.109 65 L HN -0.159 nan 8.230 nan 0.000 0.462 66 P HA 0.212 nan 4.420 nan 0.000 0.284 66 P C -2.122 175.156 177.300 -0.036 0.000 1.258 66 P CA -1.684 61.397 63.100 -0.032 0.000 0.824 66 P CB 0.463 32.150 31.700 -0.021 0.000 1.038 67 P HA -0.222 nan 4.420 nan 0.000 0.218 67 P C 0.897 178.184 177.300 -0.022 0.000 1.146 67 P CA 1.720 64.786 63.100 -0.056 0.000 0.813 67 P CB 0.019 31.667 31.700 -0.087 0.000 0.778 68 E N 0.668 120.864 120.200 -0.008 0.000 2.152 68 E HA -0.116 4.232 4.350 -0.003 0.000 0.192 68 E C 1.918 178.524 176.600 0.009 0.000 0.983 68 E CA 0.622 57.030 56.400 0.014 0.000 0.818 68 E CB -0.529 29.183 29.700 0.019 0.000 0.758 68 E HN 0.298 nan 8.360 nan 0.000 0.467 69 R N 0.623 121.122 120.500 -0.002 0.000 2.300 69 R HA 0.180 4.517 4.340 -0.003 0.000 0.199 69 R C 0.676 176.973 176.300 -0.005 0.000 0.920 69 R CA -0.131 55.967 56.100 -0.002 0.000 1.046 69 R CB 0.308 30.604 30.300 -0.006 0.000 0.984 69 R HN 0.017 nan 8.270 nan 0.000 0.493 70 R N -0.782 119.712 120.500 -0.010 0.000 2.528 70 R HA 0.176 4.514 4.340 -0.003 0.000 0.271 70 R C 1.120 177.421 176.300 0.003 0.000 1.056 70 R CA -0.031 56.060 56.100 -0.014 0.000 1.117 70 R CB 0.744 31.026 30.300 -0.030 0.000 1.085 70 R HN 0.067 nan 8.270 nan 0.000 0.530 71 G N 1.868 110.674 108.800 0.010 0.000 2.777 71 G HA2 0.053 4.011 3.960 -0.003 0.000 0.211 71 G HA3 0.053 4.011 3.960 -0.003 0.000 0.211 71 G C 0.697 175.619 174.900 0.036 0.000 1.149 71 G CA -0.303 44.814 45.100 0.028 0.000 0.785 71 G HN 0.449 nan 8.290 nan 0.000 0.536 72 I N 1.642 122.231 120.570 0.031 0.000 3.017 72 I HA 0.085 4.253 4.170 -0.003 0.000 0.310 72 I C 1.085 177.240 176.117 0.064 0.000 1.220 72 I CA 0.330 61.659 61.300 0.047 0.000 1.450 72 I CB 0.307 38.330 38.000 0.039 0.000 1.317 72 I HN 0.047 nan 8.210 nan 0.000 0.570 73 G N 6.271 115.107 108.800 0.060 0.000 2.347 73 G HA2 0.486 4.444 3.960 -0.003 0.000 0.314 73 G HA3 0.486 4.444 3.960 -0.003 0.000 0.314 73 G C -1.109 173.845 174.900 0.090 0.000 1.126 73 G CA -0.308 44.821 45.100 0.049 0.000 0.929 73 G HN 0.415 nan 8.290 nan 0.000 0.441 74 F N 3.452 123.374 119.950 -0.046 0.000 2.422 74 F HA 0.700 5.229 4.527 0.003 0.000 0.333 74 F C -0.514 175.256 175.800 -0.051 0.000 1.095 74 F CA -0.856 57.116 58.000 -0.048 0.000 1.038 74 F CB 2.237 41.213 39.000 -0.040 0.000 1.156 74 F HN 0.280 nan 8.300 nan 0.000 0.483 75 V N 7.265 126.634 119.914 -0.907 0.000 2.577 75 V HA 0.336 4.454 4.120 -0.003 0.000 0.294 75 V C -2.439 173.150 176.094 -0.843 0.000 1.052 75 V CA -1.253 60.674 62.300 -0.621 0.000 0.891 75 V CB 1.935 33.601 31.823 -0.262 0.000 1.017 75 V HN 0.630 nan 8.190 nan 0.000 0.436 76 P HA 0.233 nan 4.420 nan 0.000 0.288 76 P C -0.515 176.656 177.300 -0.214 0.000 1.267 76 P CA -0.535 62.382 63.100 -0.306 0.000 0.815 76 P CB 1.179 32.920 31.700 0.068 0.000 0.989 77 Q N 2.231 121.915 119.800 -0.193 0.000 3.130 77 Q HA -0.171 4.167 4.340 -0.003 0.000 0.382 77 Q C -0.551 175.271 176.000 -0.298 0.000 1.060 77 Q CA 1.170 56.844 55.803 -0.216 0.000 1.211 77 Q CB -0.841 27.820 28.738 -0.128 0.000 1.041 77 Q HN 0.395 nan 8.270 nan 0.000 0.440 78 D N 2.722 122.802 120.400 -0.532 0.000 3.620 78 D HA -0.206 4.432 4.640 -0.003 0.000 0.237 78 D C -1.124 174.867 176.300 -0.516 0.000 1.111 78 D CA 0.960 54.593 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 -1.132 119.122 120.300 -0.078 0.000 3.149 79 Y HA 0.067 4.615 4.550 -0.003 0.000 0.347 79 Y C 1.528 177.375 175.900 -0.088 0.000 1.272 79 Y CA -0.002 58.035 58.100 -0.105 0.000 1.539 79 Y CB 0.320 38.709 38.460 -0.119 0.000 1.244 79 Y HN 0.373 nan 8.280 nan 0.000 0.636 80 A N 5.376 128.218 122.820 0.036 0.000 3.118 80 A HA 0.363 4.681 4.320 -0.003 0.000 0.256 80 A C -0.110 177.396 177.584 -0.129 0.000 1.667 80 A CA -0.542 51.489 52.037 -0.009 0.000 1.338 80 A CB -1.160 17.852 19.000 0.019 0.000 1.127 80 A HN 0.718 nan 8.150 nan 0.000 0.634 81 L N 0.922 122.104 121.223 -0.067 0.000 2.360 81 L HA 0.210 4.548 4.340 -0.003 0.000 0.276 81 L C -0.098 176.760 176.870 -0.021 0.000 1.121 81 L CA -0.182 54.564 54.840 -0.156 0.000 0.845 81 L CB 0.440 42.467 42.059 -0.054 0.000 1.143 81 L HN 0.534 nan 8.230 nan 0.000 0.452 82 F N 5.395 125.325 119.950 -0.034 0.000 2.504 82 F HA 0.036 4.559 4.527 -0.005 0.000 0.365 82 F C -0.804 174.994 175.800 -0.005 0.000 1.140 82 F CA -1.516 56.473 58.000 -0.017 0.000 1.077 82 F CB 0.270 39.164 39.000 -0.177 0.000 1.106 82 F HN 0.479 nan 8.300 nan 0.000 0.578 83 P HA -0.222 nan 4.420 nan 0.000 0.222 83 P C 0.831 178.247 177.300 0.192 0.000 1.147 83 P CA 1.570 64.784 63.100 0.191 0.000 0.790 83 P CB -0.141 31.661 31.700 0.171 0.000 0.780 84 H N -1.638 117.491 119.070 0.099 0.000 2.524 84 H HA 0.374 4.928 4.556 -0.003 0.000 0.280 84 H C 0.221 175.602 175.328 0.089 0.000 1.018 84 H CA -0.356 55.734 56.048 0.069 0.000 1.165 84 H CB -0.611 29.174 29.762 0.037 0.000 1.411 84 H HN 0.143 nan 8.280 nan 0.000 0.569 85 L N 1.644 122.753 121.223 -0.190 0.000 2.401 85 L HA 0.282 4.620 4.340 -0.003 0.000 0.266 85 L C 0.223 177.094 176.870 0.002 0.000 0.991 85 L CA -1.118 53.648 54.840 -0.124 0.000 0.818 85 L CB 2.393 44.355 42.059 -0.161 0.000 1.321 85 L HN 0.160 nan 8.230 nan 0.000 0.413 86 S N 0.811 116.533 115.700 0.037 0.000 2.584 86 S HA 0.164 4.632 4.470 -0.003 0.000 0.270 86 S C 1.242 175.885 174.600 0.072 0.000 1.346 86 S CA -0.795 57.438 58.200 0.056 0.000 1.018 86 S CB 1.458 64.698 63.200 0.067 0.000 0.899 86 S HN 0.355 nan 8.310 nan 0.000 0.542 87 V N 1.824 121.767 119.914 0.049 0.000 2.250 87 V HA -0.263 3.855 4.120 -0.003 0.000 0.253 87 V C 1.951 178.081 176.094 0.060 0.000 1.065 87 V CA 2.696 65.009 62.300 0.022 0.000 1.039 87 V CB -1.541 30.277 31.823 -0.009 0.000 0.647 87 V HN 0.959 nan 8.190 nan 0.000 0.446 88 Y N 1.124 121.411 120.300 -0.020 0.000 2.030 88 Y HA -0.306 4.242 4.550 -0.003 0.000 0.274 88 Y C 2.832 178.743 175.900 0.017 0.000 1.153 88 Y CA 2.181 60.278 58.100 -0.006 0.000 1.115 88 Y CB -0.257 38.201 38.460 -0.003 0.000 0.969 88 Y HN 0.066 nan 8.280 nan 0.000 0.488 89 R N 0.267 120.990 120.500 0.372 0.000 2.159 89 R HA -0.190 4.148 4.340 -0.003 0.000 0.237 89 R C 1.990 178.402 176.300 0.186 0.000 1.131 89 R CA 1.182 57.444 56.100 0.271 0.000 0.982 89 R CB -0.495 29.930 30.300 0.209 0.000 0.868 89 R HN 0.511 nan 8.270 nan 0.000 0.453 90 N N 1.043 119.817 118.700 0.123 0.000 2.062 90 N HA -0.096 4.642 4.740 -0.003 0.000 0.191 90 N C 1.939 177.469 175.510 0.034 0.000 1.042 90 N CA 1.240 54.343 53.050 0.088 0.000 0.845 90 N CB -0.105 38.365 38.487 -0.030 0.000 1.024 90 N HN 0.150 nan 8.380 nan 0.000 0.424 91 I N 1.385 121.924 120.570 -0.052 0.000 2.208 91 I HA -0.248 3.920 4.170 -0.003 0.000 0.245 91 I C 2.375 178.443 176.117 -0.082 0.000 1.097 91 I CA 1.069 62.306 61.300 -0.104 0.000 1.363 91 I CB -0.315 37.580 38.000 -0.175 0.000 1.051 91 I HN 0.071 nan 8.210 nan 0.000 0.413 92 A N -0.062 122.685 122.820 -0.122 0.000 1.972 92 A HA -0.218 4.100 4.320 -0.003 0.000 0.219 92 A C 1.244 178.856 177.584 0.047 0.000 1.169 92 A CA 0.581 52.560 52.037 -0.097 0.000 0.635 92 A CB -0.850 18.077 19.000 -0.122 0.000 0.810 92 A HN 0.451 nan 8.150 nan 0.000 0.446 93 Y N 0.127 120.450 120.300 0.038 0.000 2.717 93 Y HA 0.265 4.812 4.550 -0.004 0.000 0.330 93 Y C 1.450 177.394 175.900 0.073 0.000 1.217 93 Y CA 0.984 59.150 58.100 0.111 0.000 1.506 93 Y CB 0.293 38.931 38.460 0.296 0.000 1.268 93 Y HN 0.491 nan 8.280 nan 0.000 0.561 94 G N 4.054 112.921 108.800 0.112 0.000 2.201 94 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.212 94 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.212 94 G C 0.309 175.224 174.900 0.025 0.000 0.994 94 G CA 0.196 45.377 45.100 0.134 0.000 0.644 94 G HN 0.651 nan 8.290 nan 0.000 0.508 95 L N 0.009 121.222 121.223 -0.016 0.000 2.906 95 L HA 0.337 4.675 4.340 -0.003 0.000 0.255 95 L C 2.206 179.051 176.870 -0.043 0.000 1.166 95 L CA -0.140 54.684 54.840 -0.026 0.000 0.977 95 L CB 0.387 42.427 42.059 -0.031 0.000 1.313 95 L HN 0.115 nan 8.230 nan 0.000 0.549 96 R N 1.184 121.637 120.500 -0.079 0.000 2.316 96 R HA -0.190 4.147 4.340 -0.003 0.000 0.232 96 R C 1.338 177.607 176.300 -0.052 0.000 1.137 96 R CA 1.318 57.367 56.100 -0.084 0.000 1.012 96 R CB -0.648 29.564 30.300 -0.147 0.000 0.859 96 R HN 0.346 nan 8.270 nan 0.000 0.474 97 N N -1.305 117.372 118.700 -0.038 0.000 2.322 97 N HA 0.087 4.824 4.740 -0.003 0.000 0.194 97 N C -1.070 174.432 175.510 -0.014 0.000 1.126 97 N CA -0.216 52.820 53.050 -0.023 0.000 0.845 97 N CB 0.541 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 0.451 120.357 119.914 -0.014 0.000 2.815 98 V HA 0.199 4.317 4.120 -0.003 0.000 0.314 98 V C 0.267 176.359 176.094 -0.003 0.000 1.064 98 V CA -1.103 61.193 62.300 -0.007 0.000 0.952 98 V CB 1.753 33.572 31.823 -0.007 0.000 1.020 98 V HN 0.139 nan 8.190 nan 0.000 0.439 99 E N 2.741 122.942 120.200 0.002 0.000 2.467 99 E HA -0.041 4.307 4.350 -0.003 0.000 0.264 99 E C 1.115 177.722 176.600 0.012 0.000 1.020 99 E CA 0.213 56.616 56.400 0.006 0.000 0.945 99 E CB 0.617 30.321 29.700 0.007 0.000 0.942 99 E HN 0.646 nan 8.360 nan 0.000 0.449 100 R N 2.847 123.357 120.500 0.017 0.000 2.127 100 R HA -0.175 4.163 4.340 -0.003 0.000 0.228 100 R C 2.047 178.371 176.300 0.040 0.000 1.125 100 R CA 2.250 58.368 56.100 0.030 0.000 0.904 100 R CB -0.617 29.701 30.300 0.029 0.000 0.831 100 R HN 0.478 nan 8.270 nan 0.000 0.431 101 V N 1.339 121.273 119.914 0.034 0.000 2.380 101 V HA -0.237 3.881 4.120 -0.003 0.000 0.251 101 V C 2.386 178.500 176.094 0.034 0.000 1.063 101 V CA 2.239 64.562 62.300 0.038 0.000 1.055 101 V CB -0.741 31.099 31.823 0.028 0.000 0.657 101 V HN 0.487 nan 8.190 nan 0.000 0.455 102 E N 0.657 120.872 120.200 0.024 0.000 2.077 102 E HA -0.204 4.144 4.350 -0.003 0.000 0.193 102 E C 2.340 178.949 176.600 0.013 0.000 0.989 102 E CA 1.496 57.906 56.400 0.017 0.000 0.800 102 E CB -0.297 29.410 29.700 0.012 0.000 0.746 102 E HN 0.447 nan 8.360 nan 0.000 0.452 103 R N 0.279 120.787 120.500 0.013 0.000 2.080 103 R HA -0.153 4.184 4.340 -0.003 0.000 0.236 103 R C 2.155 178.450 176.300 -0.009 0.000 1.137 103 R CA 1.657 57.755 56.100 -0.003 0.000 0.943 103 R CB -0.562 29.740 30.300 0.003 0.000 0.846 103 R HN 0.357 nan 8.270 nan 0.000 0.431 104 D N 0.299 120.727 120.400 0.047 0.000 2.149 104 D HA -0.198 4.440 4.640 -0.003 0.000 0.198 104 D C 1.881 178.213 176.300 0.052 0.000 0.990 104 D CA 1.093 55.151 54.000 0.097 0.000 0.839 104 D CB 0.046 40.944 40.800 0.164 0.000 0.948 104 D HN 0.142 nan 8.370 nan 0.000 0.460 105 R N 0.367 120.890 120.500 0.037 0.000 2.082 105 R HA -0.107 4.231 4.340 -0.003 0.000 0.228 105 R C 2.587 178.894 176.300 0.012 0.000 1.140 105 R CA 1.233 57.351 56.100 0.029 0.000 0.920 105 R CB -0.118 30.197 30.300 0.025 0.000 0.828 105 R HN 0.133 nan 8.270 nan 0.000 0.430 106 R N -0.059 120.441 120.500 -0.000 0.000 2.140 106 R HA -0.176 4.162 4.340 -0.003 0.000 0.250 106 R C 2.325 178.603 176.300 -0.035 0.000 1.150 106 R CA 1.936 58.030 56.100 -0.010 0.000 0.966 106 R CB -0.701 29.589 30.300 -0.016 0.000 0.869 106 R HN 0.172 nan 8.270 nan 0.000 0.445 107 V N 1.009 120.874 119.914 -0.081 0.000 2.223 107 V HA -0.269 3.849 4.120 -0.003 0.000 0.244 107 V C 2.371 178.414 176.094 -0.085 0.000 1.045 107 V CA 1.902 64.109 62.300 -0.154 0.000 1.000 107 V CB -0.519 31.082 31.823 -0.369 0.000 0.635 107 V HN 0.316 nan 8.190 nan 0.000 0.445 108 R N -0.368 120.115 120.500 -0.028 0.000 2.127 108 R HA -0.203 4.135 4.340 -0.003 0.000 0.238 108 R C 2.373 178.689 176.300 0.027 0.000 1.134 108 R CA 1.610 57.725 56.100 0.025 0.000 0.975 108 R CB -0.337 30.004 30.300 0.068 0.000 0.865 108 R HN 0.655 nan 8.270 nan 0.000 0.447 109 E N 0.357 120.571 120.200 0.024 0.000 2.085 109 E HA -0.211 4.137 4.350 -0.003 0.000 0.194 109 E C 1.882 178.513 176.600 0.052 0.000 0.994 109 E CA 1.121 57.544 56.400 0.039 0.000 0.801 109 E CB 0.133 29.855 29.700 0.036 0.000 0.743 109 E HN 0.205 nan 8.360 nan 0.000 0.453 110 M N -0.220 119.399 119.600 0.032 0.000 2.288 110 M HA -0.006 4.472 4.480 -0.003 0.000 0.266 110 M C 2.302 178.614 176.300 0.020 0.000 1.072 110 M CA 0.941 56.263 55.300 0.037 0.000 1.132 110 M CB -0.308 32.281 32.600 -0.019 0.000 1.386 110 M HN 0.187 nan 8.290 nan 0.000 0.432 111 A N -0.321 122.498 122.820 -0.002 0.000 1.972 111 A HA -0.189 4.129 4.320 -0.003 0.000 0.219 111 A C 2.009 179.611 177.584 0.029 0.000 1.169 111 A CA 1.862 53.894 52.037 -0.008 0.000 0.635 111 A CB -0.504 18.490 19.000 -0.011 0.000 0.810 111 A HN 0.532 nan 8.150 nan 0.000 0.446 112 E N -0.208 120.023 120.200 0.052 0.000 2.086 112 E HA -0.023 4.325 4.350 -0.003 0.000 0.190 112 E C 1.694 178.350 176.600 0.094 0.000 0.975 112 E CA 0.636 57.080 56.400 0.073 0.000 0.813 112 E CB -0.020 29.720 29.700 0.067 0.000 0.768 112 E HN 0.504 nan 8.360 nan 0.000 0.457 113 K N -0.066 120.399 120.400 0.108 0.000 2.519 113 K HA -0.075 4.243 4.320 -0.003 0.000 0.196 113 K C 0.953 177.667 176.600 0.190 0.000 1.041 113 K CA 0.616 56.999 56.287 0.161 0.000 0.954 113 K CB 0.176 32.814 32.500 0.229 0.000 0.774 113 K HN 0.242 nan 8.250 nan 0.000 0.480 114 L N -0.863 120.438 121.223 0.129 0.000 3.135 114 L HA 0.200 4.538 4.340 -0.003 0.000 0.279 114 L C 0.430 177.356 176.870 0.094 0.000 1.200 114 L CA -0.317 54.591 54.840 0.112 0.000 1.016 114 L CB 1.116 43.205 42.059 0.050 0.000 1.391 114 L HN 0.178 nan 8.230 nan 0.000 0.588 115 G N 2.227 111.090 108.800 0.105 0.000 2.350 115 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.298 115 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.298 115 G C 0.533 175.525 174.900 0.152 0.000 1.037 115 G CA 0.866 46.047 45.100 0.135 0.000 1.074 115 G HN 0.636 nan 8.290 nan 0.000 0.511 116 I N -4.464 116.122 120.570 0.027 0.000 4.541 116 I HA 0.555 4.723 4.170 -0.003 0.000 0.337 116 I C 1.867 177.790 176.117 -0.324 0.000 1.338 116 I CA 0.381 61.541 61.300 -0.233 0.000 1.244 116 I CB -0.116 37.791 38.000 -0.155 0.000 1.417 116 I HN 0.240 nan 8.210 nan 0.000 0.501 117 A N 2.443 125.222 122.820 -0.068 0.000 2.255 117 A HA -0.224 4.094 4.320 -0.003 0.000 0.218 117 A C 2.116 179.702 177.584 0.004 0.000 1.175 117 A CA 2.092 54.127 52.037 -0.004 0.000 0.682 117 A CB -1.279 17.762 19.000 0.067 0.000 0.784 117 A HN 0.830 nan 8.150 nan 0.000 0.482 118 H N -2.228 116.864 119.070 0.038 0.000 2.582 118 H HA 0.244 4.799 4.556 -0.003 0.000 0.269 118 H C 1.354 176.702 175.328 0.033 0.000 0.962 118 H CA 0.585 56.652 56.048 0.033 0.000 1.230 118 H CB -0.412 29.366 29.762 0.025 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 -0.482 0.000 2.592 119 L HA 0.115 4.453 4.340 -0.003 0.000 0.227 119 L C 2.194 179.010 176.870 -0.090 0.000 1.127 119 L CA -0.091 54.611 54.840 -0.230 0.000 0.884 119 L CB -0.099 41.777 42.059 -0.305 0.000 1.065 119 L HN 0.103 nan 8.230 nan 0.000 0.457 120 L N 0.123 121.313 121.223 -0.055 0.000 2.211 120 L HA -0.303 4.035 4.340 -0.003 0.000 0.216 120 L C 1.690 178.598 176.870 0.062 0.000 1.092 120 L CA 1.272 56.141 54.840 0.048 0.000 0.767 120 L CB -0.340 41.784 42.059 0.109 0.000 0.894 120 L HN 0.422 nan 8.230 nan 0.000 0.437 121 D N -1.284 119.131 120.400 0.025 0.000 2.355 121 D HA 0.059 4.697 4.640 -0.003 0.000 0.206 121 D C 1.072 177.384 176.300 0.020 0.000 1.010 121 D CA 0.168 54.178 54.000 0.017 0.000 0.875 121 D CB 0.336 41.140 40.800 0.006 0.000 0.966 121 D HN 0.261 nan 8.370 nan 0.000 0.512 122 R N 0.922 121.433 120.500 0.017 0.000 2.801 122 R HA 0.311 4.649 4.340 -0.003 0.000 0.273 122 R C 0.490 176.802 176.300 0.021 0.000 1.080 122 R CA 0.173 56.285 56.100 0.020 0.000 1.197 122 R CB 0.866 31.177 30.300 0.019 0.000 1.109 122 R HN -0.164 nan 8.270 nan 0.000 0.535 123 K N 1.296 121.711 120.400 0.025 0.000 2.259 123 K HA 0.223 4.541 4.320 -0.003 0.000 0.249 123 K C -1.752 174.865 176.600 0.028 0.000 0.942 123 K CA -1.994 54.311 56.287 0.029 0.000 0.816 123 K CB 1.893 34.415 32.500 0.037 0.000 1.155 123 K HN 0.323 nan 8.250 nan 0.000 0.428 124 P HA -0.389 nan 4.420 nan 0.000 0.233 124 P C 1.015 178.337 177.300 0.036 0.000 1.141 124 P CA 2.251 65.369 63.100 0.030 0.000 0.951 124 P CB 0.066 31.791 31.700 0.043 0.000 0.778 125 A N 0.031 122.875 122.820 0.040 0.000 1.908 125 A HA -0.199 4.119 4.320 -0.003 0.000 0.218 125 A C 2.342 179.947 177.584 0.035 0.000 1.181 125 A CA 1.915 53.975 52.037 0.038 0.000 0.627 125 A CB -1.164 17.859 19.000 0.038 0.000 0.818 125 A HN 0.173 nan 8.150 nan 0.000 0.445 126 R N -0.603 119.917 120.500 0.033 0.000 2.293 126 R HA 0.058 4.396 4.340 -0.003 0.000 0.219 126 R C -0.194 176.127 176.300 0.034 0.000 1.091 126 R CA 0.145 56.265 56.100 0.033 0.000 1.004 126 R CB -0.540 29.779 30.300 0.032 0.000 0.865 126 R HN 0.449 nan 8.270 nan 0.000 0.469 127 L N 1.266 122.507 121.223 0.031 0.000 2.350 127 L HA 0.150 4.488 4.340 -0.003 0.000 0.275 127 L C 0.806 177.699 176.870 0.038 0.000 1.099 127 L CA -0.552 54.306 54.840 0.030 0.000 0.808 127 L CB 1.293 43.361 42.059 0.015 0.000 1.149 127 L HN 0.049 nan 8.230 nan 0.000 0.442 128 S N 0.915 116.639 115.700 0.040 0.000 2.632 128 S HA 0.281 4.749 4.470 -0.003 0.000 0.267 128 S C 1.237 175.867 174.600 0.051 0.000 1.276 128 S CA -0.242 57.984 58.200 0.044 0.000 0.998 128 S CB 1.478 64.705 63.200 0.044 0.000 0.953 128 S HN 0.788 nan 8.310 nan 0.000 0.547 129 G N 1.236 110.072 108.800 0.061 0.000 2.599 129 G HA2 -0.176 3.782 3.960 -0.003 0.000 0.219 129 G HA3 -0.176 3.782 3.960 -0.003 0.000 0.219 129 G C 1.413 176.359 174.900 0.077 0.000 1.193 129 G CA 0.911 46.064 45.100 0.089 0.000 0.778 129 G HN 1.101 nan 8.290 nan 0.000 0.589 130 G N 0.410 109.242 108.800 0.052 0.000 2.440 130 G HA2 -0.163 3.795 3.960 -0.003 0.000 0.218 130 G HA3 -0.163 3.795 3.960 -0.003 0.000 0.218 130 G C 1.655 176.553 174.900 -0.004 0.000 1.154 130 G CA 1.229 46.347 45.100 0.030 0.000 0.767 130 G HN 0.559 nan 8.290 nan 0.000 0.552 131 E N 0.079 120.284 120.200 0.007 0.000 2.110 131 E HA -0.102 4.246 4.350 -0.003 0.000 0.193 131 E C 2.760 179.320 176.600 -0.068 0.000 0.988 131 E CA 0.606 56.997 56.400 -0.014 0.000 0.804 131 E CB -0.088 29.619 29.700 0.012 0.000 0.745 131 E HN 0.379 nan 8.360 nan 0.000 0.458 132 R N 0.823 121.287 120.500 -0.061 0.000 2.070 132 R HA -0.182 4.156 4.340 -0.003 0.000 0.232 132 R C 2.507 178.584 176.300 -0.372 0.000 1.138 132 R CA 1.780 57.804 56.100 -0.126 0.000 0.936 132 R CB -0.377 29.942 30.300 0.031 0.000 0.839 132 R HN 0.245 nan 8.270 nan 0.000 0.429 133 Q N 0.297 119.830 119.800 -0.444 0.000 2.156 133 Q HA -0.250 4.087 4.340 -0.003 0.000 0.211 133 Q C 2.175 177.947 176.000 -0.379 0.000 0.995 133 Q CA 1.717 57.158 55.803 -0.604 0.000 0.877 133 Q CB -0.331 28.271 28.738 -0.226 0.000 0.920 133 Q HN 0.367 nan 8.270 nan 0.000 0.416 134 R N 0.217 120.588 120.500 -0.214 0.000 2.062 134 R HA -0.089 4.248 4.340 -0.003 0.000 0.231 134 R C 2.499 178.693 176.300 -0.176 0.000 1.136 134 R CA 1.548 57.561 56.100 -0.146 0.000 0.948 134 R CB -0.616 29.641 30.300 -0.072 0.000 0.845 134 R HN 0.119 nan 8.270 nan 0.000 0.430 135 V N 1.640 121.447 119.914 -0.179 0.000 2.282 135 V HA -0.302 3.816 4.120 -0.003 0.000 0.249 135 V C 2.590 178.554 176.094 -0.215 0.000 1.057 135 V CA 2.021 64.219 62.300 -0.171 0.000 1.032 135 V CB -1.058 30.677 31.823 -0.146 0.000 0.645 135 V HN 0.416 nan 8.190 nan 0.000 0.447 136 A N -0.060 122.581 122.820 -0.299 0.000 1.849 136 A HA -0.248 4.070 4.320 -0.003 0.000 0.217 136 A C 2.303 179.729 177.584 -0.265 0.000 1.202 136 A CA 2.404 54.243 52.037 -0.331 0.000 0.629 136 A CB -0.780 17.868 19.000 -0.587 0.000 0.834 136 A HN 0.471 nan 8.150 nan 0.000 0.447 137 L N -1.021 120.042 121.223 -0.266 0.000 2.012 137 L HA -0.258 4.080 4.340 -0.003 0.000 0.210 137 L C 3.156 179.888 176.870 -0.230 0.000 1.073 137 L CA 1.268 55.971 54.840 -0.228 0.000 0.748 137 L CB -0.610 41.330 42.059 -0.199 0.000 0.891 137 L HN 0.513 nan 8.230 nan 0.000 0.431 138 A N 0.513 123.213 122.820 -0.201 0.000 1.859 138 A HA -0.337 3.981 4.320 -0.003 0.000 0.218 138 A C 2.335 179.815 177.584 -0.173 0.000 1.209 138 A CA 2.500 54.430 52.037 -0.179 0.000 0.639 138 A CB -0.873 18.044 19.000 -0.139 0.000 0.835 138 A HN 0.530 nan 8.150 nan 0.000 0.450 139 R N -0.269 120.132 120.500 -0.164 0.000 2.127 139 R HA -0.050 4.288 4.340 -0.003 0.000 0.238 139 R C 2.046 178.272 176.300 -0.124 0.000 1.134 139 R CA 1.645 57.662 56.100 -0.138 0.000 0.975 139 R CB -0.452 29.751 30.300 -0.162 0.000 0.865 139 R HN 0.416 nan 8.270 nan 0.000 0.447 140 A N 0.944 123.673 122.820 -0.152 0.000 2.016 140 A HA 0.046 4.364 4.320 -0.003 0.000 0.217 140 A C 2.110 179.610 177.584 -0.140 0.000 1.162 140 A CA 0.747 52.707 52.037 -0.129 0.000 0.662 140 A CB -0.143 18.770 19.000 -0.146 0.000 0.812 140 A HN 0.344 nan 8.150 nan 0.000 0.450 141 L N -0.625 120.475 121.223 -0.206 0.000 2.202 141 L HA -0.039 4.299 4.340 -0.003 0.000 0.205 141 L C 2.185 178.959 176.870 -0.160 0.000 1.083 141 L CA 0.455 55.142 54.840 -0.256 0.000 0.790 141 L CB -0.460 41.292 42.059 -0.511 0.000 0.942 141 L HN 0.169 nan 8.230 nan 0.000 0.452 142 V N 0.467 120.305 119.914 -0.127 0.000 2.944 142 V HA -0.272 3.846 4.120 -0.003 0.000 0.265 142 V C 2.070 178.141 176.094 -0.040 0.000 1.125 142 V CA 1.485 63.743 62.300 -0.071 0.000 1.145 142 V CB -0.727 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 -0.685 119.862 120.570 -0.038 0.000 3.684 143 I HA -0.022 4.146 4.170 -0.003 0.000 0.304 143 I C 0.822 176.938 176.117 -0.003 0.000 1.278 143 I CA 0.262 61.556 61.300 -0.011 0.000 1.272 143 I CB -0.298 37.703 38.000 0.002 0.000 1.029 143 I HN 0.392 nan 8.210 nan 0.000 0.458 144 Q N 0.833 120.626 119.800 -0.012 0.000 2.454 144 Q HA -0.140 4.198 4.340 -0.003 0.000 0.341 144 Q C -2.101 173.909 176.000 0.016 0.000 1.437 144 Q CA -0.335 55.473 55.803 0.009 0.000 0.935 144 Q CB -1.374 27.377 28.738 0.022 0.000 1.164 144 Q HN 0.350 nan 8.270 nan 0.000 0.373 145 P HA -0.092 nan 4.420 nan 0.000 0.265 145 P C 0.107 177.445 177.300 0.063 0.000 1.193 145 P CA 0.365 63.479 63.100 0.024 0.000 0.765 145 P CB 0.772 32.471 31.700 -0.003 0.000 0.823 146 R N 0.746 121.305 120.500 0.099 0.000 2.115 146 R HA -0.035 4.303 4.340 -0.003 0.000 0.230 146 R C 0.896 177.369 176.300 0.289 0.000 1.111 146 R CA 1.093 57.312 56.100 0.197 0.000 0.976 146 R CB -0.152 30.259 30.300 0.185 0.000 0.870 146 R HN 0.414 nan 8.270 nan 0.000 0.445 147 L N -1.352 119.982 121.223 0.184 0.000 2.389 147 L HA 0.540 4.878 4.340 -0.003 0.000 0.249 147 L C -2.009 174.905 176.870 0.073 0.000 1.083 147 L CA -1.091 53.860 54.840 0.186 0.000 0.876 147 L CB 1.877 44.034 42.059 0.163 0.000 1.489 147 L HN -0.161 nan 8.230 nan 0.000 0.412 148 L N 1.763 123.008 121.223 0.038 0.000 2.555 148 L HA 0.555 4.893 4.340 -0.003 0.000 0.264 148 L C -1.813 175.031 176.870 -0.044 0.000 0.972 148 L CA -0.029 54.795 54.840 -0.025 0.000 0.876 148 L CB 1.360 43.373 42.059 -0.077 0.000 1.216 148 L HN 0.480 nan 8.230 nan 0.000 0.415 149 L N 5.575 126.776 121.223 -0.037 0.000 2.325 149 L HA 0.676 5.014 4.340 -0.003 0.000 0.279 149 L C -0.750 175.992 176.870 -0.213 0.000 1.054 149 L CA -0.601 54.198 54.840 -0.069 0.000 0.804 149 L CB 1.401 43.486 42.059 0.043 0.000 1.200 149 L HN 0.516 nan 8.230 nan 0.000 0.436 150 L N 2.649 123.736 121.223 -0.227 0.000 2.466 150 L HA 0.591 4.929 4.340 -0.003 0.000 0.258 150 L C -1.582 175.104 176.870 -0.308 0.000 0.973 150 L CA -0.844 53.812 54.840 -0.308 0.000 0.826 150 L CB 2.579 44.449 42.059 -0.314 0.000 1.372 150 L HN 0.589 nan 8.230 nan 0.000 0.409 151 D N 0.773 121.003 120.400 -0.284 0.000 2.990 151 D HA 0.184 4.822 4.640 -0.003 0.000 0.227 151 D C -0.298 175.915 176.300 -0.145 0.000 1.249 151 D CA -0.452 53.434 54.000 -0.190 0.000 0.891 151 D CB 1.922 42.660 40.800 -0.103 0.000 1.647 151 D HN 0.570 nan 8.370 nan 0.000 0.530 152 E N 0.500 120.659 120.200 -0.068 0.000 2.403 152 E HA -0.158 4.190 4.350 -0.003 0.000 0.241 152 E C -1.520 175.060 176.600 -0.032 0.000 1.201 152 E CA 0.560 56.968 56.400 0.013 0.000 0.721 152 E CB -1.278 28.434 29.700 0.019 0.000 1.245 152 E HN 0.584 nan 8.360 nan 0.000 0.392 153 P HA -0.089 nan 4.420 nan 0.000 0.234 153 P C 1.161 178.554 177.300 0.154 0.000 1.167 153 P CA 0.785 63.922 63.100 0.060 0.000 0.763 153 P CB 0.146 31.871 31.700 0.042 0.000 0.835 154 L N -0.852 120.455 121.223 0.141 0.000 2.906 154 L HA 0.154 4.492 4.340 -0.003 0.000 0.255 154 L C 1.193 178.122 176.870 0.099 0.000 1.166 154 L CA -0.157 54.769 54.840 0.143 0.000 0.977 154 L CB 0.157 42.317 42.059 0.170 0.000 1.313 154 L HN -0.061 nan 8.230 nan 0.000 0.549 155 S N 0.486 116.235 115.700 0.081 0.000 2.600 155 S HA 0.474 4.942 4.470 -0.003 0.000 0.265 155 S C 1.104 175.733 174.600 0.048 0.000 1.325 155 S CA 0.057 58.308 58.200 0.085 0.000 1.002 155 S CB 1.426 64.680 63.200 0.090 0.000 0.921 155 S HN 0.406 nan 8.310 nan 0.000 0.554 156 A N -0.170 122.680 122.820 0.050 0.000 2.739 156 A HA 0.030 4.348 4.320 -0.003 0.000 0.296 156 A C 0.054 177.661 177.584 0.039 0.000 1.488 156 A CA 0.524 52.580 52.037 0.032 0.000 0.746 156 A CB -2.368 16.636 19.000 0.007 0.000 1.047 156 A HN 1.522 nan 8.150 nan 0.000 0.477 157 V N 0.446 120.388 119.914 0.046 0.000 2.711 157 V HA 0.418 4.536 4.120 -0.003 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 2.033 33.893 31.823 0.062 0.000 1.015 157 V HN 0.835 nan 8.190 nan 0.000 0.427 158 D N 3.429 123.849 120.400 0.032 0.000 2.488 158 D HA 0.080 4.718 4.640 -0.003 0.000 0.238 158 D C 1.199 177.512 176.300 0.021 0.000 1.138 158 D CA 0.281 54.295 54.000 0.024 0.000 0.873 158 D CB 0.912 41.724 40.800 0.021 0.000 1.183 158 D HN 0.429 nan 8.370 nan 0.000 0.458 159 L N 2.452 123.684 121.223 0.015 0.000 1.991 159 L HA -0.321 4.017 4.340 -0.003 0.000 0.221 159 L C 2.437 179.312 176.870 0.008 0.000 1.079 159 L CA 2.196 57.041 54.840 0.008 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 0.170 120.574 120.400 0.008 0.000 2.032 160 K HA -0.229 4.089 4.320 -0.003 0.000 0.218 160 K C 1.817 178.424 176.600 0.012 0.000 1.054 160 K CA 2.746 59.038 56.287 0.007 0.000 0.941 160 K CB -1.006 31.499 32.500 0.008 0.000 0.720 160 K HN 0.302 nan 8.250 nan 0.000 0.449 161 T N 0.764 115.329 114.554 0.019 0.000 2.746 161 T HA -0.128 4.220 4.350 -0.003 0.000 0.267 161 T C 1.733 176.451 174.700 0.030 0.000 1.039 161 T CA 1.539 63.654 62.100 0.026 0.000 1.142 161 T CB -0.273 68.615 68.868 0.033 0.000 0.866 161 T HN 0.350 nan 8.240 nan 0.000 0.444 162 K N 0.740 121.158 120.400 0.029 0.000 2.015 162 K HA -0.198 4.120 4.320 -0.003 0.000 0.220 162 K C 2.586 179.199 176.600 0.022 0.000 1.055 162 K CA 1.842 58.148 56.287 0.032 0.000 0.951 162 K CB -0.889 31.624 32.500 0.022 0.000 0.725 162 K HN 0.377 nan 8.250 nan 0.000 0.449 163 G N 0.881 109.686 108.800 0.009 0.000 2.599 163 G HA2 -0.349 3.609 3.960 -0.003 0.000 0.219 163 G HA3 -0.349 3.609 3.960 -0.003 0.000 0.219 163 G C 1.536 176.441 174.900 0.008 0.000 1.193 163 G CA 2.102 47.203 45.100 0.001 0.000 0.778 163 G HN 0.381 nan 8.290 nan 0.000 0.589 164 V N -0.264 119.657 119.914 0.013 0.000 2.282 164 V HA -0.183 3.935 4.120 -0.003 0.000 0.249 164 V C 2.776 178.890 176.094 0.033 0.000 1.057 164 V CA 2.154 64.464 62.300 0.017 0.000 1.032 164 V CB -0.756 31.077 31.823 0.016 0.000 0.645 164 V HN 0.356 nan 8.190 nan 0.000 0.447 165 L N -0.866 120.383 121.223 0.044 0.000 2.046 165 L HA -0.168 4.170 4.340 -0.003 0.000 0.208 165 L C 2.941 179.856 176.870 0.074 0.000 1.077 165 L CA 2.464 57.344 54.840 0.065 0.000 0.747 165 L CB -0.505 41.599 42.059 0.075 0.000 0.896 165 L HN 0.334 nan 8.230 nan 0.000 0.432 166 M N -0.710 118.918 119.600 0.046 0.000 2.080 166 M HA -0.246 4.232 4.480 -0.003 0.000 0.260 166 M C 2.068 178.385 176.300 0.028 0.000 1.068 166 M CA 1.793 57.104 55.300 0.019 0.000 1.109 166 M CB -0.660 31.920 32.600 -0.034 0.000 1.342 166 M HN 0.206 nan 8.290 nan 0.000 0.405 167 E N 0.481 120.699 120.200 0.029 0.000 2.118 167 E HA -0.205 4.143 4.350 -0.003 0.000 0.195 167 E C 1.891 178.561 176.600 0.116 0.000 0.992 167 E CA 1.241 57.668 56.400 0.044 0.000 0.804 167 E CB -0.136 29.575 29.700 0.017 0.000 0.741 167 E HN 0.566 nan 8.360 nan 0.000 0.458 168 E N 0.396 120.674 120.200 0.129 0.000 2.106 168 E HA -0.150 4.198 4.350 -0.003 0.000 0.192 168 E C 2.158 178.911 176.600 0.255 0.000 0.984 168 E CA 0.574 57.102 56.400 0.213 0.000 0.806 168 E CB 0.011 29.807 29.700 0.160 0.000 0.750 168 E HN 0.264 nan 8.360 nan 0.000 0.458 169 L N 0.531 121.876 121.223 0.203 0.000 2.027 169 L HA -0.180 4.158 4.340 -0.003 0.000 0.206 169 L C 2.567 179.612 176.870 0.293 0.000 1.074 169 L CA 1.190 56.186 54.840 0.261 0.000 0.745 169 L CB -0.344 41.898 42.059 0.305 0.000 0.898 169 L HN 0.049 nan 8.230 nan 0.000 0.433 170 R N -0.633 119.980 120.500 0.189 0.000 2.115 170 R HA -0.259 4.079 4.340 -0.003 0.000 0.239 170 R C 2.268 178.708 176.300 0.233 0.000 1.133 170 R CA 2.154 58.348 56.100 0.156 0.000 0.935 170 R CB -0.900 29.445 30.300 0.075 0.000 0.853 170 R HN 0.161 nan 8.270 nan 0.000 0.433 171 F N 1.629 121.636 119.950 0.094 0.000 2.043 171 F HA -0.260 4.266 4.527 -0.003 0.000 0.297 171 F C 2.146 178.035 175.800 0.148 0.000 1.121 171 F CA 1.574 59.628 58.000 0.090 0.000 1.199 171 F CB -0.722 38.321 39.000 0.071 0.000 0.968 171 F HN -0.241 nan 8.300 nan 0.000 0.478 172 V N 0.775 120.707 119.914 0.031 0.000 2.380 172 V HA -0.364 3.754 4.120 -0.003 0.000 0.251 172 V C 2.515 178.717 176.094 0.179 0.000 1.063 172 V CA 2.372 64.725 62.300 0.089 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 -0.102 119.790 119.800 0.152 0.000 2.083 173 Q HA -0.172 4.166 4.340 -0.003 0.000 0.198 173 Q C 2.519 178.566 176.000 0.077 0.000 0.969 173 Q CA 1.387 57.277 55.803 0.145 0.000 0.838 173 Q CB 0.028 28.909 28.738 0.237 0.000 0.900 173 Q HN 0.590 nan 8.270 nan 0.000 0.436 174 R N 0.107 120.631 120.500 0.040 0.000 2.115 174 R HA -0.140 4.198 4.340 -0.003 0.000 0.230 174 R C 2.152 178.378 176.300 -0.123 0.000 1.111 174 R CA 1.340 57.437 56.100 -0.005 0.000 0.976 174 R CB -0.079 30.250 30.300 0.049 0.000 0.870 174 R HN 0.185 nan 8.270 nan 0.000 0.445 175 E N 0.308 120.322 120.200 -0.311 0.000 2.107 175 E HA -0.111 4.237 4.350 -0.003 0.000 0.191 175 E C 0.711 176.939 176.600 -0.620 0.000 0.982 175 E CA 1.317 57.354 56.400 -0.606 0.000 0.809 175 E CB 0.062 29.047 29.700 -1.193 0.000 0.756 175 E HN 0.262 nan 8.360 nan 0.000 0.459 176 F N 0.605 120.445 119.950 -0.183 0.000 2.653 176 F HA 0.243 4.769 4.527 -0.002 0.000 0.304 176 F C -0.014 175.731 175.800 -0.091 0.000 1.092 176 F CA -0.189 57.738 58.000 -0.121 0.000 1.279 176 F CB 0.396 39.327 39.000 -0.114 0.000 1.044 176 F HN -0.217 nan 8.300 nan 0.000 0.564 177 D N 1.609 122.033 120.400 0.040 0.000 2.755 177 D HA -0.161 4.477 4.640 -0.003 0.000 0.227 177 D C -0.575 175.730 176.300 0.008 0.000 1.211 177 D CA 0.498 54.501 54.000 0.004 0.000 0.663 177 D CB -0.883 39.899 40.800 -0.031 0.000 0.983 177 D HN 0.007 nan 8.370 nan 0.000 0.407 178 V N 2.019 121.955 119.914 0.036 0.000 2.334 178 V HA 0.277 4.395 4.120 -0.003 0.000 0.281 178 V C -1.655 174.424 176.094 -0.026 0.000 1.016 178 V CA -1.433 60.869 62.300 0.003 0.000 0.832 178 V CB 1.939 33.764 31.823 0.003 0.000 0.999 178 V HN 0.034 nan 8.190 nan 0.000 0.439 179 P HA 0.177 nan 4.420 nan 0.000 0.266 179 P C -0.708 176.568 177.300 -0.039 0.000 1.193 179 P CA 0.326 63.415 63.100 -0.018 0.000 0.770 179 P CB 1.142 32.860 31.700 0.031 0.000 0.836 180 I N 2.173 122.661 120.570 -0.137 0.000 2.533 180 I HA 0.235 4.403 4.170 -0.003 0.000 0.290 180 I C -0.455 175.564 176.117 -0.163 0.000 1.056 180 I CA -1.066 60.072 61.300 -0.270 0.000 1.057 180 I CB 2.231 39.802 38.000 -0.716 0.000 1.240 180 I HN 0.128 nan 8.210 nan 0.000 0.423 181 L N 7.049 128.253 121.223 -0.032 0.000 2.301 181 L HA 0.423 4.761 4.340 -0.003 0.000 0.278 181 L C -0.821 176.088 176.870 0.064 0.000 1.022 181 L CA -0.178 54.719 54.840 0.095 0.000 0.854 181 L CB 0.394 42.543 42.059 0.151 0.000 1.226 181 L HN 0.503 nan 8.230 nan 0.000 0.429 182 H N 3.541 122.642 119.070 0.051 0.000 2.488 182 H HA 0.690 5.245 4.556 -0.002 0.000 0.322 182 H C -1.208 174.192 175.328 0.121 0.000 1.078 182 H CA -0.634 55.476 56.048 0.103 0.000 1.260 182 H CB 1.256 31.186 29.762 0.280 0.000 1.425 182 H HN 0.419 nan 8.280 nan 0.000 0.471 183 V N 6.002 125.939 119.914 0.038 0.000 2.384 183 V HA 0.453 4.571 4.120 -0.003 0.000 0.287 183 V C -0.131 176.054 176.094 0.152 0.000 1.020 183 V CA -0.448 61.921 62.300 0.115 0.000 0.850 183 V CB 1.309 33.165 31.823 0.056 0.000 0.987 183 V HN 0.982 nan 8.190 nan 0.000 0.436 184 T N 1.991 116.674 114.554 0.215 0.000 2.731 184 T HA 0.448 4.796 4.350 -0.003 0.000 0.300 184 T C 0.103 174.951 174.700 0.247 0.000 1.283 184 T CA -0.414 61.823 62.100 0.229 0.000 1.005 184 T CB 1.633 70.619 68.868 0.197 0.000 1.420 184 T HN 0.842 nan 8.240 nan 0.000 0.503 185 H N -0.762 118.405 119.070 0.161 0.000 3.058 185 H HA 0.377 4.931 4.556 -0.003 0.000 0.266 185 H C -0.768 174.692 175.328 0.219 0.000 1.135 185 H CA -0.254 55.932 56.048 0.232 0.000 1.174 185 H CB 0.349 30.215 29.762 0.174 0.000 1.581 185 H HN 0.486 nan 8.280 nan 0.000 0.553 186 D N 1.297 121.523 120.400 -0.290 0.000 2.329 186 D HA 0.209 4.847 4.640 -0.003 0.000 0.232 186 D C 1.290 177.548 176.300 -0.070 0.000 1.088 186 D CA -0.510 53.343 54.000 -0.245 0.000 0.835 186 D CB 1.327 41.935 40.800 -0.321 0.000 1.078 186 D HN 0.052 nan 8.370 nan 0.000 0.495 187 L N 3.681 124.868 121.223 -0.059 0.000 1.989 187 L HA -0.192 4.146 4.340 -0.003 0.000 0.211 187 L C 2.260 179.121 176.870 -0.015 0.000 1.071 187 L CA 0.974 55.806 54.840 -0.013 0.000 0.749 187 L CB -0.486 41.555 42.059 -0.031 0.000 0.890 187 L HN 0.651 nan 8.230 nan 0.000 0.431 188 I N -0.147 120.400 120.570 -0.039 0.000 2.229 188 I HA -0.373 3.795 4.170 -0.003 0.000 0.250 188 I C 2.447 178.532 176.117 -0.053 0.000 1.096 188 I CA 1.573 62.849 61.300 -0.040 0.000 1.358 188 I CB -0.357 37.615 38.000 -0.045 0.000 1.047 188 I HN 0.393 nan 8.210 nan 0.000 0.422 189 E N 0.502 120.663 120.200 -0.064 0.000 2.076 189 E HA -0.107 4.241 4.350 -0.003 0.000 0.190 189 E C 2.386 178.910 176.600 -0.127 0.000 0.979 189 E CA 0.989 57.325 56.400 -0.106 0.000 0.807 189 E CB -0.123 29.521 29.700 -0.093 0.000 0.761 189 E HN 0.524 nan 8.360 nan 0.000 0.454 190 A N 1.896 124.685 122.820 -0.052 0.000 1.845 190 A HA -0.154 4.164 4.320 -0.003 0.000 0.215 190 A C 2.461 180.023 177.584 -0.037 0.000 1.195 190 A CA 1.871 53.895 52.037 -0.021 0.000 0.616 190 A CB -0.872 18.154 19.000 0.044 0.000 0.832 190 A HN 0.285 nan 8.150 nan 0.000 0.443 191 A N -1.390 121.425 122.820 -0.008 0.000 1.986 191 A HA -0.154 4.164 4.320 -0.003 0.000 0.220 191 A C 2.105 179.665 177.584 -0.040 0.000 1.171 191 A CA 2.100 54.140 52.037 0.005 0.000 0.640 191 A CB -0.435 18.585 19.000 0.033 0.000 0.811 191 A HN 0.447 nan 8.150 nan 0.000 0.451 192 M N -1.567 117.986 119.600 -0.079 0.000 2.514 192 M HA 0.223 4.701 4.480 -0.003 0.000 0.258 192 M C 1.471 177.664 176.300 -0.179 0.000 1.119 192 M CA 1.004 56.241 55.300 -0.105 0.000 1.111 192 M CB -0.561 31.980 32.600 -0.098 0.000 1.390 192 M HN 0.423 nan 8.290 nan 0.000 0.475 193 L N -1.543 119.519 121.223 -0.268 0.000 2.694 193 L HA 0.378 4.716 4.340 -0.003 0.000 0.228 193 L C 1.069 177.665 176.870 -0.457 0.000 1.048 193 L CA -0.213 54.326 54.840 -0.502 0.000 0.887 193 L CB -0.415 41.110 42.059 -0.889 0.000 1.265 193 L HN -0.027 nan 8.230 nan 0.000 0.492 194 A N 0.660 123.341 122.820 -0.233 0.000 2.531 194 A HA 0.033 4.350 4.320 -0.003 0.000 0.236 194 A C 0.277 177.868 177.584 0.012 0.000 1.062 194 A CA 0.267 52.289 52.037 -0.025 0.000 0.760 194 A CB 0.063 19.090 19.000 0.044 0.000 0.995 194 A HN 0.269 nan 8.150 nan 0.000 0.501 195 D N 0.488 120.941 120.400 0.088 0.000 2.388 195 D HA 0.128 4.766 4.640 -0.003 0.000 0.208 195 D C 0.253 176.593 176.300 0.067 0.000 1.035 195 D CA 0.923 54.965 54.000 0.071 0.000 0.875 195 D CB 0.461 41.319 40.800 0.098 0.000 0.984 195 D HN 0.752 nan 8.370 nan 0.000 0.508 196 E N -0.199 120.058 120.200 0.095 0.000 2.408 196 E HA 0.542 4.890 4.350 -0.003 0.000 0.275 196 E C -1.283 175.381 176.600 0.106 0.000 0.935 196 E CA -0.766 55.684 56.400 0.082 0.000 0.775 196 E CB 3.493 33.242 29.700 0.083 0.000 1.277 196 E HN -0.300 nan 8.360 nan 0.000 0.455 197 V N 1.142 121.104 119.914 0.081 0.000 2.623 197 V HA 0.604 4.722 4.120 -0.003 0.000 0.304 197 V C -0.542 175.607 176.094 0.092 0.000 1.054 197 V CA -0.591 61.762 62.300 0.089 0.000 0.882 197 V CB 1.575 33.419 31.823 0.035 0.000 1.002 197 V HN 0.822 nan 8.190 nan 0.000 0.424 198 A N 4.212 127.111 122.820 0.131 0.000 2.269 198 A HA 0.973 5.290 4.320 -0.003 0.000 0.327 198 A C -0.887 176.707 177.584 0.017 0.000 1.112 198 A CA -0.669 51.434 52.037 0.110 0.000 0.865 198 A CB 1.818 20.935 19.000 0.196 0.000 1.227 198 A HN 0.856 nan 8.150 nan 0.000 0.498 199 V N 1.323 121.211 119.914 -0.044 0.000 2.577 199 V HA 0.307 4.425 4.120 -0.003 0.000 0.294 199 V C -0.488 175.498 176.094 -0.180 0.000 1.052 199 V CA -0.050 62.180 62.300 -0.116 0.000 0.891 199 V CB 1.250 33.022 31.823 -0.085 0.000 1.017 199 V HN 0.940 nan 8.190 nan 0.000 0.436 200 M N 5.317 124.775 119.600 -0.237 0.000 2.318 200 M HA 0.689 5.167 4.480 -0.003 0.000 0.347 200 M C -1.351 174.814 176.300 -0.225 0.000 1.175 200 M CA -0.435 54.728 55.300 -0.228 0.000 1.075 200 M CB 1.374 33.829 32.600 -0.242 0.000 1.614 200 M HN 0.516 nan 8.290 nan 0.000 0.456 201 L N 4.792 125.925 121.223 -0.150 0.000 2.611 201 L HA 0.319 4.657 4.340 -0.003 0.000 0.263 201 L C -0.412 176.433 176.870 -0.042 0.000 0.969 201 L CA -0.561 54.211 54.840 -0.113 0.000 0.894 201 L CB 1.458 43.445 42.059 -0.121 0.000 1.229 201 L HN 0.849 nan 8.230 nan 0.000 0.416 202 N N 2.756 121.477 118.700 0.035 0.000 2.780 202 N HA -0.178 4.560 4.740 -0.003 0.000 0.247 202 N C 0.967 176.471 175.510 -0.010 0.000 1.076 202 N CA 1.155 54.264 53.050 0.098 0.000 0.688 202 N CB -0.369 38.130 38.487 0.019 0.000 0.957 202 N HN 1.174 nan 8.380 nan 0.000 0.551 203 G N -0.178 108.684 108.800 0.103 0.000 2.284 203 G HA2 -0.373 3.585 3.960 -0.003 0.000 0.261 203 G HA3 -0.373 3.585 3.960 -0.003 0.000 0.261 203 G C 0.119 174.951 174.900 -0.114 0.000 0.997 203 G CA 0.940 46.001 45.100 -0.065 0.000 0.621 203 G HN 0.658 nan 8.290 nan 0.000 0.534 204 R N 0.272 120.706 120.500 -0.110 0.000 2.460 204 R HA 0.648 4.986 4.340 -0.003 0.000 0.303 204 R C 0.069 176.296 176.300 -0.121 0.000 0.968 204 R CA -0.995 55.042 56.100 -0.105 0.000 0.889 204 R CB 0.447 30.695 30.300 -0.086 0.000 1.123 204 R HN 0.178 nan 8.270 nan 0.000 0.455 205 I N 6.243 126.736 120.570 -0.130 0.000 2.243 205 I HA 0.001 4.169 4.170 -0.003 0.000 0.297 205 I C 1.471 177.550 176.117 -0.064 0.000 1.161 205 I CA -0.319 60.898 61.300 -0.140 0.000 1.298 205 I CB 1.022 38.927 38.000 -0.158 0.000 1.475 205 I HN 0.626 nan 8.210 nan 0.000 0.561 206 V N 4.841 124.712 119.914 -0.070 0.000 2.220 206 V HA -0.243 3.875 4.120 -0.003 0.000 0.250 206 V C 0.867 176.949 176.094 -0.021 0.000 1.056 206 V CA 1.848 64.122 62.300 -0.043 0.000 1.016 206 V CB -0.529 31.264 31.823 -0.049 0.000 0.639 206 V HN 0.723 nan 8.190 nan 0.000 0.446 207 E N -1.789 118.400 120.200 -0.019 0.000 2.372 207 E HA 0.541 4.889 4.350 -0.003 0.000 0.279 207 E C -0.737 175.870 176.600 0.011 0.000 0.946 207 E CA -0.652 55.746 56.400 -0.003 0.000 0.769 207 E CB 2.764 32.458 29.700 -0.010 0.000 1.230 207 E HN 0.245 nan 8.360 nan 0.000 0.442 208 K N 0.745 121.159 120.400 0.023 0.000 2.395 208 K HA 0.824 5.142 4.320 -0.003 0.000 0.247 208 K C -0.385 176.219 176.600 0.007 0.000 0.973 208 K CA -0.304 56.006 56.287 0.038 0.000 0.828 208 K CB 1.957 34.499 32.500 0.070 0.000 1.272 208 K HN 0.654 nan 8.250 nan 0.000 0.439 209 G N 1.786 110.590 108.800 0.007 0.000 2.534 209 G HA2 0.085 4.043 3.960 -0.003 0.000 0.142 209 G HA3 0.085 4.043 3.960 -0.003 0.000 0.142 209 G C -1.642 173.253 174.900 -0.009 0.000 1.178 209 G CA -0.720 44.376 45.100 -0.007 0.000 1.037 209 G HN 0.447 nan 8.290 nan 0.000 0.474 210 K N 0.476 120.860 120.400 -0.027 0.000 2.259 210 K HA 0.598 4.916 4.320 -0.003 0.000 0.252 210 K C 1.200 177.747 176.600 -0.088 0.000 0.936 210 K CA -0.873 55.397 56.287 -0.028 0.000 0.810 210 K CB 2.746 35.244 32.500 -0.004 0.000 1.143 210 K HN 0.330 nan 8.250 nan 0.000 0.427 211 L N 2.046 123.206 121.223 -0.104 0.000 1.976 211 L HA -0.346 3.992 4.340 -0.003 0.000 0.223 211 L C 2.224 178.899 176.870 -0.325 0.000 1.081 211 L CA 1.919 56.593 54.840 -0.277 0.000 0.784 211 L CB -0.409 41.607 42.059 -0.071 0.000 0.896 211 L HN 0.691 nan 8.230 nan 0.000 0.438 212 K N -0.253 120.176 120.400 0.048 0.000 2.052 212 K HA -0.280 4.038 4.320 -0.003 0.000 0.215 212 K C 1.915 178.573 176.600 0.096 0.000 1.053 212 K CA 2.220 58.636 56.287 0.214 0.000 0.934 212 K CB -0.316 32.272 32.500 0.147 0.000 0.717 212 K HN 0.438 nan 8.250 nan 0.000 0.450 213 E N 0.759 120.961 120.200 0.003 0.000 2.058 213 E HA -0.188 4.160 4.350 -0.003 0.000 0.194 213 E C 2.113 178.680 176.600 -0.054 0.000 0.997 213 E CA 1.102 57.497 56.400 -0.009 0.000 0.801 213 E CB -0.175 29.515 29.700 -0.017 0.000 0.746 213 E HN 0.249 nan 8.360 nan 0.000 0.450 214 L N 0.002 121.117 121.223 -0.180 0.000 2.127 214 L HA -0.185 4.153 4.340 -0.003 0.000 0.211 214 L C 2.092 178.836 176.870 -0.209 0.000 1.089 214 L CA 1.019 55.717 54.840 -0.237 0.000 0.757 214 L CB -0.405 41.440 42.059 -0.356 0.000 0.899 214 L HN 0.118 nan 8.230 nan 0.000 0.434 215 F N -0.052 119.917 119.950 0.032 0.000 2.025 215 F HA -0.221 4.304 4.527 -0.003 0.000 0.291 215 F C 2.971 178.784 175.800 0.022 0.000 1.150 215 F CA 1.159 59.175 58.000 0.026 0.000 1.166 215 F CB -0.968 38.041 39.000 0.015 0.000 0.995 215 F HN 0.079 nan 8.300 nan 0.000 0.474 216 S N 1.331 117.174 115.700 0.239 0.000 2.393 216 S HA -0.332 4.136 4.470 -0.003 0.000 0.235 216 S C 1.637 176.289 174.600 0.086 0.000 1.061 216 S CA 1.013 59.290 58.200 0.128 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 2.450 125.308 122.820 0.062 0.000 3.046 217 A HA 0.270 4.588 4.320 -0.003 0.000 0.259 217 A C 0.315 177.925 177.584 0.044 0.000 1.843 217 A CA -0.307 51.754 52.037 0.040 0.000 1.451 217 A CB -0.714 18.298 19.000 0.020 0.000 1.025 217 A HN 0.548 nan 8.150 nan 0.000 0.625 218 K N 1.520 121.956 120.400 0.060 0.000 2.402 218 K HA 0.069 4.387 4.320 -0.003 0.000 0.285 218 K C -0.093 176.535 176.600 0.046 0.000 1.054 218 K CA -0.100 56.225 56.287 0.064 0.000 1.001 218 K CB 0.347 32.891 32.500 0.073 0.000 0.946 218 K HN 0.511 nan 8.250 nan 0.000 0.473 219 N N 2.267 120.993 118.700 0.044 0.000 2.273 219 N HA 0.038 4.776 4.740 -0.003 0.000 0.231 219 N C 0.855 176.387 175.510 0.037 0.000 1.134 219 N CA 0.338 53.408 53.050 0.033 0.000 0.856 219 N CB 1.273 39.774 38.487 0.024 0.000 1.068 219 N HN 0.913 nan 8.380 nan 0.000 0.510 220 G N 1.492 110.321 108.800 0.047 0.000 2.205 220 G HA2 -0.355 3.603 3.960 -0.003 0.000 0.269 220 G HA3 -0.355 3.603 3.960 -0.003 0.000 0.269 220 G C 0.744 175.677 174.900 0.055 0.000 0.977 220 G CA 1.312 46.441 45.100 0.049 0.000 0.652 220 G HN 0.508 nan 8.290 nan 0.000 0.539 221 E N -1.431 118.804 120.200 0.058 0.000 2.629 221 E HA 0.239 4.587 4.350 -0.003 0.000 0.197 221 E C 2.373 179.031 176.600 0.096 0.000 0.955 221 E CA 0.437 56.873 56.400 0.061 0.000 1.191 221 E CB 0.112 29.831 29.700 0.031 0.000 1.175 221 E HN 0.248 nan 8.360 nan 0.000 0.501 222 V N 1.743 121.706 119.914 0.081 0.000 2.667 222 V HA -0.107 4.011 4.120 -0.003 0.000 0.252 222 V C 2.318 178.512 176.094 0.166 0.000 1.065 222 V CA 1.593 63.963 62.300 0.117 0.000 1.083 222 V CB -0.343 31.512 31.823 0.054 0.000 0.692 222 V HN 0.393 nan 8.190 nan 0.000 0.468 223 A N -0.035 122.860 122.820 0.125 0.000 1.877 223 A HA -0.263 4.055 4.320 -0.003 0.000 0.216 223 A C 2.281 179.952 177.584 0.145 0.000 1.186 223 A CA 1.977 54.096 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 0.578 nan 8.150 nan 0.000 0.443 224 E N -1.261 119.018 120.200 0.132 0.000 2.038 224 E HA -0.235 4.113 4.350 -0.003 0.000 0.195 224 E C 1.822 178.514 176.600 0.154 0.000 1.000 224 E CA 1.574 58.047 56.400 0.122 0.000 0.803 224 E CB -0.307 29.462 29.700 0.113 0.000 0.750 224 E HN 0.555 nan 8.360 nan 0.000 0.448 225 F N 1.314 121.298 119.950 0.057 0.000 2.095 225 F HA -0.162 4.364 4.527 -0.002 0.000 0.298 225 F C 1.854 177.708 175.800 0.091 0.000 1.104 225 F CA 1.456 59.493 58.000 0.062 0.000 1.232 225 F CB -0.152 38.877 39.000 0.048 0.000 0.987 225 F HN 0.014 nan 8.300 nan 0.000 0.475 226 L N 0.382 121.684 121.223 0.132 0.000 2.610 226 L HA -0.049 4.289 4.340 -0.003 0.000 0.232 226 L C 2.244 179.208 176.870 0.156 0.000 1.149 226 L CA 0.819 55.751 54.840 0.152 0.000 0.872 226 L CB -1.036 41.221 42.059 0.330 0.000 0.992 226 L HN 0.316 nan 8.230 nan 0.000 0.447 227 S N 0.006 115.739 115.700 0.055 0.000 2.555 227 S HA -0.057 4.411 4.470 -0.003 0.000 0.230 227 S C 2.001 176.570 174.600 -0.052 0.000 0.978 227 S CA 0.571 58.779 58.200 0.013 0.000 0.934 227 S CB -0.050 63.161 63.200 0.019 0.000 0.766 227 S HN 0.364 nan 8.310 nan 0.000 0.533 228 A N 2.095 124.857 122.820 -0.097 0.000 2.225 228 A HA 0.007 4.325 4.320 -0.003 0.000 0.215 228 A C 2.170 179.694 177.584 -0.100 0.000 1.164 228 A CA 0.587 52.555 52.037 -0.114 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 1.044 121.477 120.500 -0.112 0.000 2.105 229 R HA -0.137 4.201 4.340 -0.003 0.000 0.239 229 R C 1.469 177.689 176.300 -0.134 0.000 1.135 229 R CA 1.445 57.448 56.100 -0.161 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 1.209 119.841 118.700 -0.113 0.000 2.069 230 N HA -0.153 4.585 4.740 -0.003 0.000 0.191 230 N C 2.058 177.528 175.510 -0.067 0.000 1.031 230 N CA 1.265 54.263 53.050 -0.085 0.000 0.852 230 N CB -0.525 37.923 38.487 -0.065 0.000 1.018 230 N HN 0.247 nan 8.380 nan 0.000 0.423 231 L N 0.695 121.881 121.223 -0.061 0.000 2.083 231 L HA -0.088 4.250 4.340 -0.003 0.000 0.209 231 L C 2.383 179.223 176.870 -0.050 0.000 1.083 231 L CA 0.812 55.623 54.840 -0.049 0.000 0.752 231 L CB -0.556 41.476 42.059 -0.045 0.000 0.899 231 L HN 0.092 nan 8.230 nan 0.000 0.433 232 L N -0.477 120.710 121.223 -0.061 0.000 2.093 232 L HA -0.184 4.154 4.340 -0.003 0.000 0.208 232 L C 2.483 179.319 176.870 -0.056 0.000 1.085 232 L CA 1.036 55.842 54.840 -0.057 0.000 0.755 232 L CB -0.271 41.750 42.059 -0.064 0.000 0.904 232 L HN 0.287 nan 8.230 nan 0.000 0.435 233 L N -0.677 120.506 121.223 -0.067 0.000 2.072 233 L HA -0.160 4.178 4.340 -0.003 0.000 0.205 233 L C 2.563 179.404 176.870 -0.048 0.000 1.079 233 L CA 1.134 55.936 54.840 -0.063 0.000 0.752 233 L CB -0.467 41.545 42.059 -0.079 0.000 0.906 233 L HN 0.169 nan 8.230 nan 0.000 0.436 234 K N -0.083 120.290 120.400 -0.045 0.000 2.103 234 K HA -0.135 4.183 4.320 -0.003 0.000 0.207 234 K C 2.058 178.640 176.600 -0.029 0.000 1.048 234 K CA 1.156 57.422 56.287 -0.035 0.000 0.930 234 K CB -0.270 32.211 32.500 -0.032 0.000 0.716 234 K HN 0.098 nan 8.250 nan 0.000 0.444 235 V N 1.781 121.677 119.914 -0.031 0.000 2.358 235 V HA -0.257 3.861 4.120 -0.003 0.000 0.246 235 V C 2.487 178.566 176.094 -0.024 0.000 1.047 235 V CA 2.217 64.502 62.300 -0.025 0.000 1.035 235 V CB -0.526 31.282 31.823 -0.026 0.000 0.658 235 V HN 0.439 nan 8.190 nan 0.000 0.452 236 S N 0.080 115.763 115.700 -0.029 0.000 2.399 236 S HA -0.245 4.223 4.470 -0.003 0.000 0.231 236 S C 1.881 176.467 174.600 -0.024 0.000 1.022 236 S CA 1.446 59.630 58.200 -0.027 0.000 0.983 236 S CB -0.397 62.784 63.200 -0.032 0.000 0.803 236 S HN 0.640 nan 8.310 nan 0.000 0.480 237 K N 1.264 121.649 120.400 -0.025 0.000 2.001 237 K HA 0.148 4.466 4.320 -0.003 0.000 0.208 237 K C 2.071 178.659 176.600 -0.018 0.000 1.048 237 K CA 1.558 57.831 56.287 -0.022 0.000 0.932 237 K CB -0.481 32.005 32.500 -0.024 0.000 0.715 237 K HN 0.380 nan 8.250 nan 0.000 0.437 238 I N 1.521 122.080 120.570 -0.018 0.000 2.657 238 I HA -0.167 4.000 4.170 -0.003 0.000 0.261 238 I C 0.579 176.688 176.117 -0.013 0.000 1.212 238 I CA 0.774 62.065 61.300 -0.015 0.000 1.453 238 I CB -0.309 37.683 38.000 -0.014 0.000 1.092 238 I HN 0.064 nan 8.210 nan 0.000 0.452 239 L N 0.322 121.536 121.223 -0.014 0.000 2.346 239 L HA 0.386 4.724 4.340 -0.003 0.000 0.274 239 L C -0.255 176.607 176.870 -0.013 0.000 1.007 239 L CA -0.996 53.837 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 -0.013 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 4.638 4.640 -0.003 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