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 1td9_1_B DATA FIRST_RESID 0 DATA SEQUENCE GMADLFSTVQ EKVAGKDVKI VFPEGLDERI LEAVSKLAGN KVLNPIVIGN DATA SEQUENCE ENEIQAKAKE LNLTLGGVKI YDPHTYEGME DLVQAFVERR KGKATEEQAR DATA SEQUENCE KALLDENYFG TMLVYKGLAD GLVSGAAHST ADTVRPALQI IKTKEGVKKT DATA SEQUENCE SGVFIMARGE EQYVFADCAI NIAPDSQDLA EIAIESANTA KMFDIEPRVA DATA SEQUENCE MLSFSTKGSA KSDETEKVAD AVKIAKEKAP ELTLDGEFQF DAAFVPSVAE DATA SEQUENCE KKAPDSEIKG DANVFVFPSL EAGNIGYKIA QRLGNFEAVG PILQGLNMPV DATA SEQUENCE NDLSRGCNAE DVYNLALITA AQAL 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.854 174.900 -0.076 0.000 0.946 0 G CA 0.000 45.066 45.100 -0.057 0.000 0.502 1 M N 2.007 121.560 119.600 -0.078 0.000 2.466 1 M HA 0.618 5.098 4.480 -0.000 0.000 0.265 1 M C 2.427 178.631 176.300 -0.160 0.000 1.122 1 M CA 2.013 57.219 55.300 -0.157 0.000 1.157 1 M CB -0.069 32.455 32.600 -0.126 0.000 1.352 1 M HN 0.437 nan 8.290 nan 0.000 0.464 2 A N 0.884 123.708 122.820 0.007 0.000 1.908 2 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 2 A C 1.553 179.204 177.584 0.111 0.000 1.181 2 A CA 2.181 54.297 52.037 0.131 0.000 0.627 2 A CB -1.301 17.759 19.000 0.100 0.000 0.818 2 A HN 0.711 nan 8.150 nan 0.000 0.445 3 D N -0.665 119.758 120.400 0.039 0.000 2.347 3 D HA -0.014 4.626 4.640 -0.000 0.000 0.215 3 D C 1.392 177.713 176.300 0.035 0.000 0.976 3 D CA 0.410 54.436 54.000 0.044 0.000 0.884 3 D CB -0.344 40.468 40.800 0.020 0.000 0.915 3 D HN 0.334 nan 8.370 nan 0.000 0.526 4 L N -0.953 120.252 121.223 -0.029 0.000 2.240 4 L HA 0.203 4.543 4.340 -0.000 0.000 0.211 4 L C 1.625 178.503 176.870 0.012 0.000 1.106 4 L CA 1.288 56.099 54.840 -0.049 0.000 0.793 4 L CB -0.478 41.471 42.059 -0.183 0.000 0.927 4 L HN -0.007 nan 8.230 nan 0.000 0.446 5 F N -1.283 118.739 119.950 0.119 0.000 2.335 5 F HA -0.075 4.452 4.527 -0.000 0.000 0.296 5 F C 2.340 178.185 175.800 0.076 0.000 1.091 5 F CA 0.688 58.755 58.000 0.112 0.000 1.399 5 F CB -0.083 38.988 39.000 0.119 0.000 1.067 5 F HN -0.023 nan 8.300 nan 0.000 0.520 6 S N -0.651 115.199 115.700 0.250 0.000 2.447 6 S HA -0.141 4.329 4.470 -0.000 0.000 0.233 6 S C 1.864 176.527 174.600 0.105 0.000 1.006 6 S CA 1.560 59.852 58.200 0.154 0.000 0.957 6 S CB -0.456 62.809 63.200 0.108 0.000 0.773 6 S HN 0.333 nan 8.310 nan 0.000 0.507 7 T N 1.540 116.152 114.554 0.097 0.000 2.942 7 T HA 0.056 4.406 4.350 -0.000 0.000 0.265 7 T C 1.884 176.599 174.700 0.025 0.000 1.062 7 T CA 0.666 62.797 62.100 0.052 0.000 1.139 7 T CB -0.131 68.765 68.868 0.048 0.000 0.883 7 T HN 0.227 nan 8.240 nan 0.000 0.468 8 V N 1.342 121.283 119.914 0.046 0.000 2.407 8 V HA -0.094 4.026 4.120 -0.000 0.000 0.245 8 V C 2.593 178.695 176.094 0.013 0.000 1.041 8 V CA 1.365 63.656 62.300 -0.015 0.000 1.040 8 V CB -0.593 31.239 31.823 0.015 0.000 0.671 8 V HN 0.402 nan 8.190 nan 0.000 0.455 9 Q N 0.169 120.011 119.800 0.070 0.000 2.226 9 Q HA -0.289 4.051 4.340 -0.000 0.000 0.204 9 Q C 2.153 178.170 176.000 0.029 0.000 0.975 9 Q CA 1.997 57.832 55.803 0.053 0.000 0.866 9 Q CB -0.024 28.778 28.738 0.106 0.000 0.915 9 Q HN 0.728 nan 8.270 nan 0.000 0.440 10 E N 0.979 121.197 120.200 0.030 0.000 2.038 10 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 10 E C 1.523 178.123 176.600 -0.000 0.000 1.000 10 E CA 2.101 58.511 56.400 0.017 0.000 0.803 10 E CB -0.052 29.659 29.700 0.018 0.000 0.750 10 E HN 0.344 nan 8.360 nan 0.000 0.448 11 K N -0.098 120.294 120.400 -0.014 0.000 2.097 11 K HA -0.077 4.243 4.320 -0.000 0.000 0.206 11 K C 2.250 178.833 176.600 -0.030 0.000 1.049 11 K CA 1.420 57.691 56.287 -0.027 0.000 0.933 11 K CB -0.151 32.321 32.500 -0.048 0.000 0.717 11 K HN 0.047 nan 8.250 nan 0.000 0.442 12 V N 1.950 121.845 119.914 -0.032 0.000 2.249 12 V HA -0.063 4.057 4.120 -0.000 0.000 0.239 12 V C 1.105 177.181 176.094 -0.029 0.000 1.038 12 V CA 0.842 63.120 62.300 -0.038 0.000 1.005 12 V CB -0.701 31.090 31.823 -0.052 0.000 0.646 12 V HN 0.374 nan 8.190 nan 0.000 0.455 13 A N 0.414 123.221 122.820 -0.022 0.000 2.610 13 A HA 0.258 4.578 4.320 -0.000 0.000 0.250 13 A C 1.618 179.194 177.584 -0.012 0.000 0.978 13 A CA 1.039 53.068 52.037 -0.014 0.000 0.827 13 A CB -1.097 17.905 19.000 0.002 0.000 0.867 13 A HN 1.830 nan 8.150 nan 0.000 0.495 14 G N 1.825 110.617 108.800 -0.013 0.000 2.179 14 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.260 14 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.260 14 G C 0.602 175.494 174.900 -0.013 0.000 0.977 14 G CA 0.950 46.043 45.100 -0.011 0.000 0.641 14 G HN 0.875 nan 8.290 nan 0.000 0.533 15 K N 0.813 121.202 120.400 -0.018 0.000 2.372 15 K HA 0.285 4.605 4.320 -0.000 0.000 0.200 15 K C 0.964 177.552 176.600 -0.020 0.000 1.022 15 K CA 0.265 56.541 56.287 -0.019 0.000 1.125 15 K CB 0.251 32.738 32.500 -0.023 0.000 0.855 15 K HN 0.345 nan 8.250 nan 0.000 0.524 16 D N 0.270 120.658 120.400 -0.020 0.000 2.723 16 D HA -0.156 4.484 4.640 -0.000 0.000 0.236 16 D C -0.746 175.540 176.300 -0.022 0.000 1.138 16 D CA 0.532 54.520 54.000 -0.019 0.000 0.676 16 D CB -1.563 39.230 40.800 -0.013 0.000 1.069 16 D HN -0.046 nan 8.370 nan 0.000 0.430 17 V N 0.356 120.252 119.914 -0.029 0.000 2.555 17 V HA 0.053 4.173 4.120 -0.000 0.000 0.286 17 V C 0.939 177.014 176.094 -0.032 0.000 1.044 17 V CA 0.177 62.456 62.300 -0.035 0.000 1.026 17 V CB 1.105 32.901 31.823 -0.045 0.000 0.981 17 V HN 0.012 nan 8.190 nan 0.000 0.480 18 K N 5.245 125.624 120.400 -0.034 0.000 2.240 18 K HA 0.657 4.977 4.320 -0.000 0.000 0.271 18 K C -1.054 175.514 176.600 -0.053 0.000 1.018 18 K CA -0.239 56.029 56.287 -0.031 0.000 0.874 18 K CB 1.281 33.764 32.500 -0.030 0.000 1.098 18 K HN 0.443 nan 8.250 nan 0.000 0.458 19 I N 2.800 123.348 120.570 -0.035 0.000 2.465 19 I HA 0.199 4.369 4.170 -0.000 0.000 0.291 19 I C -0.719 175.315 176.117 -0.137 0.000 1.014 19 I CA -0.809 60.403 61.300 -0.147 0.000 1.093 19 I CB 2.056 39.913 38.000 -0.238 0.000 1.267 19 I HN 0.281 nan 8.210 nan 0.000 0.431 20 V N 6.124 125.888 119.914 -0.250 0.000 2.567 20 V HA 0.375 4.495 4.120 -0.000 0.000 0.289 20 V C -0.706 175.209 176.094 -0.299 0.000 1.049 20 V CA -0.440 61.776 62.300 -0.140 0.000 0.969 20 V CB 0.927 32.667 31.823 -0.139 0.000 0.995 20 V HN 0.391 nan 8.190 nan 0.000 0.471 21 F N 4.275 124.188 119.950 -0.061 0.000 2.532 21 F HA 0.419 4.946 4.527 -0.000 0.000 0.365 21 F C -1.860 173.937 175.800 -0.005 0.000 1.112 21 F CA -2.149 55.830 58.000 -0.034 0.000 1.082 21 F CB 1.528 40.508 39.000 -0.033 0.000 1.319 21 F HN 0.351 nan 8.300 nan 0.000 0.457 22 P HA -0.157 nan 4.420 nan 0.000 0.219 22 P C 0.070 177.465 177.300 0.158 0.000 1.146 22 P CA 1.296 64.463 63.100 0.112 0.000 0.808 22 P CB 0.196 31.912 31.700 0.026 0.000 0.779 23 E N -0.591 119.718 120.200 0.182 0.000 2.392 23 E HA 0.175 4.525 4.350 -0.000 0.000 0.307 23 E C 1.654 178.326 176.600 0.121 0.000 1.505 23 E CA -0.215 56.289 56.400 0.173 0.000 1.716 23 E CB -0.864 28.941 29.700 0.177 0.000 1.450 23 E HN 0.134 nan 8.360 nan 0.000 0.484 24 G N 0.654 109.520 108.800 0.110 0.000 2.485 24 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.221 24 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.221 24 G C 1.152 176.077 174.900 0.042 0.000 1.115 24 G CA 0.458 45.601 45.100 0.070 0.000 0.751 24 G HN 0.313 nan 8.290 nan 0.000 0.567 25 L N 0.105 121.357 121.223 0.047 0.000 2.592 25 L HA 0.321 4.661 4.340 -0.000 0.000 0.227 25 L C 0.397 177.278 176.870 0.019 0.000 1.127 25 L CA -0.379 54.478 54.840 0.029 0.000 0.884 25 L CB -0.058 42.019 42.059 0.030 0.000 1.065 25 L HN 0.089 nan 8.230 nan 0.000 0.457 26 D N -0.425 119.991 120.400 0.026 0.000 2.343 26 D HA 0.003 4.643 4.640 -0.000 0.000 0.255 26 D C 1.447 177.751 176.300 0.007 0.000 1.187 26 D CA 0.085 54.097 54.000 0.020 0.000 0.875 26 D CB 0.869 41.692 40.800 0.038 0.000 1.136 26 D HN 0.315 nan 8.370 nan 0.000 0.469 27 E N 3.119 123.320 120.200 0.001 0.000 2.204 27 E HA -0.266 4.084 4.350 -0.000 0.000 0.195 27 E C 1.452 178.046 176.600 -0.010 0.000 0.990 27 E CA 0.661 57.057 56.400 -0.008 0.000 0.821 27 E CB 0.072 29.768 29.700 -0.006 0.000 0.750 27 E HN 0.327 nan 8.360 nan 0.000 0.477 28 R N 0.685 121.186 120.500 0.003 0.000 2.073 28 R HA -0.010 4.330 4.340 -0.000 0.000 0.234 28 R C 2.416 178.715 176.300 -0.002 0.000 1.134 28 R CA 1.237 57.343 56.100 0.009 0.000 0.952 28 R CB -0.305 30.011 30.300 0.027 0.000 0.850 28 R HN 0.249 nan 8.270 nan 0.000 0.433 29 I N 0.441 121.011 120.570 -0.001 0.000 2.252 29 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 29 I C 2.073 178.101 176.117 -0.149 0.000 1.102 29 I CA 1.314 62.584 61.300 -0.050 0.000 1.385 29 I CB -0.766 37.245 38.000 0.018 0.000 1.064 29 I HN 0.187 nan 8.210 nan 0.000 0.414 30 L N 0.281 121.450 121.223 -0.090 0.000 2.046 30 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 30 L C 2.499 179.312 176.870 -0.095 0.000 1.077 30 L CA 1.414 56.194 54.840 -0.100 0.000 0.747 30 L CB -0.586 41.440 42.059 -0.055 0.000 0.896 30 L HN 0.263 nan 8.230 nan 0.000 0.432 31 E N 0.146 120.309 120.200 -0.062 0.000 2.077 31 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 31 E C 2.288 178.864 176.600 -0.040 0.000 0.989 31 E CA 1.212 57.586 56.400 -0.043 0.000 0.800 31 E CB -0.124 29.562 29.700 -0.024 0.000 0.746 31 E HN 0.494 nan 8.360 nan 0.000 0.452 32 A N 0.748 123.537 122.820 -0.051 0.000 1.898 32 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 32 A C 2.465 179.969 177.584 -0.133 0.000 1.181 32 A CA 0.940 52.969 52.037 -0.013 0.000 0.620 32 A CB -0.617 18.379 19.000 -0.007 0.000 0.819 32 A HN 0.119 nan 8.150 nan 0.000 0.442 33 V N -0.350 119.378 119.914 -0.309 0.000 2.261 33 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 33 V C 2.879 178.852 176.094 -0.201 0.000 1.047 33 V CA 2.432 64.486 62.300 -0.409 0.000 1.015 33 V CB -0.584 30.926 31.823 -0.522 0.000 0.642 33 V HN 0.697 nan 8.190 nan 0.000 0.446 34 S N -0.702 114.916 115.700 -0.136 0.000 2.365 34 S HA -0.336 4.134 4.470 -0.000 0.000 0.225 34 S C 2.142 176.718 174.600 -0.041 0.000 1.039 34 S CA 2.523 60.677 58.200 -0.077 0.000 1.033 34 S CB -0.336 62.830 63.200 -0.056 0.000 0.887 34 S HN 0.612 nan 8.310 nan 0.000 0.447 35 K N 0.025 120.420 120.400 -0.009 0.000 2.116 35 K HA 0.111 4.431 4.320 -0.000 0.000 0.203 35 K C 2.246 178.896 176.600 0.084 0.000 1.052 35 K CA 0.916 57.235 56.287 0.052 0.000 0.952 35 K CB -0.234 32.323 32.500 0.095 0.000 0.729 35 K HN 0.404 nan 8.250 nan 0.000 0.446 36 L N 0.635 121.875 121.223 0.028 0.000 2.042 36 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 36 L C 2.574 179.414 176.870 -0.049 0.000 1.076 36 L CA 1.417 56.218 54.840 -0.065 0.000 0.749 36 L CB -0.451 41.486 42.059 -0.203 0.000 0.893 36 L HN 0.300 nan 8.230 nan 0.000 0.432 37 A N -0.057 122.728 122.820 -0.058 0.000 1.873 37 A HA -0.085 4.235 4.320 -0.000 0.000 0.215 37 A C 2.399 179.971 177.584 -0.021 0.000 1.186 37 A CA 1.474 53.484 52.037 -0.045 0.000 0.616 37 A CB -1.289 17.677 19.000 -0.057 0.000 0.823 37 A HN 0.432 nan 8.150 nan 0.000 0.442 38 G N 0.443 109.236 108.800 -0.011 0.000 2.476 38 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.218 38 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.218 38 G C 1.137 176.043 174.900 0.010 0.000 1.164 38 G CA 1.213 46.312 45.100 -0.000 0.000 0.768 38 G HN 0.566 nan 8.290 nan 0.000 0.560 39 N N 0.629 119.345 118.700 0.026 0.000 2.398 39 N HA 0.046 4.786 4.740 -0.000 0.000 0.188 39 N C 0.311 175.832 175.510 0.018 0.000 1.122 39 N CA 0.262 53.332 53.050 0.033 0.000 0.866 39 N CB 0.140 38.670 38.487 0.072 0.000 0.970 39 N HN 0.399 nan 8.380 nan 0.000 0.462 40 K N -0.267 120.134 120.400 0.003 0.000 3.148 40 K HA -0.135 4.185 4.320 -0.000 0.000 0.267 40 K C 0.471 177.065 176.600 -0.011 0.000 0.996 40 K CA 0.014 56.297 56.287 -0.008 0.000 0.737 40 K CB -1.859 30.639 32.500 -0.004 0.000 1.308 40 K HN 0.003 nan 8.250 nan 0.000 0.470 41 V N -0.829 119.072 119.914 -0.022 0.000 2.446 41 V HA -0.052 4.068 4.120 -0.000 0.000 0.244 41 V C 0.945 177.007 176.094 -0.053 0.000 1.039 41 V CA 1.816 64.094 62.300 -0.037 0.000 1.045 41 V CB -0.396 31.384 31.823 -0.071 0.000 0.681 41 V HN 0.465 nan 8.190 nan 0.000 0.459 42 L N -3.252 117.935 121.223 -0.061 0.000 2.600 42 L HA 0.650 4.990 4.340 -0.000 0.000 0.257 42 L C -1.174 175.675 176.870 -0.034 0.000 1.048 42 L CA -0.905 53.907 54.840 -0.048 0.000 0.869 42 L CB 1.207 43.232 42.059 -0.057 0.000 1.482 42 L HN -0.249 nan 8.230 nan 0.000 0.408 43 N N 1.646 120.333 118.700 -0.021 0.000 2.500 43 N HA 0.420 5.159 4.740 -0.000 0.000 0.236 43 N C -2.621 172.891 175.510 0.003 0.000 1.022 43 N CA -1.208 51.831 53.050 -0.019 0.000 0.935 43 N CB 0.997 39.471 38.487 -0.021 0.000 1.147 43 N HN 0.557 nan 8.380 nan 0.000 0.512 44 P HA 0.330 nan 4.420 nan 0.000 0.285 44 P C -0.292 177.008 177.300 -0.000 0.000 1.259 44 P CA -0.242 62.895 63.100 0.062 0.000 0.794 44 P CB 1.417 33.053 31.700 -0.107 0.000 0.940 45 I N 2.665 123.275 120.570 0.068 0.000 2.433 45 I HA 0.384 4.554 4.170 -0.000 0.000 0.292 45 I C 0.082 176.222 176.117 0.038 0.000 1.001 45 I CA -1.071 60.178 61.300 -0.085 0.000 1.119 45 I CB 2.260 40.141 38.000 -0.198 0.000 1.289 45 I HN 0.028 nan 8.210 nan 0.000 0.438 46 V N 7.070 126.962 119.914 -0.037 0.000 2.769 46 V HA 0.519 4.639 4.120 -0.000 0.000 0.312 46 V C -0.216 175.920 176.094 0.070 0.000 1.061 46 V CA -0.573 61.753 62.300 0.044 0.000 0.931 46 V CB 2.610 34.427 31.823 -0.011 0.000 1.010 46 V HN 0.461 nan 8.190 nan 0.000 0.433 47 I N 3.383 124.032 120.570 0.132 0.000 2.441 47 I HA 0.873 5.043 4.170 -0.000 0.000 0.295 47 I C 0.516 176.717 176.117 0.141 0.000 0.994 47 I CA 0.040 61.455 61.300 0.192 0.000 1.144 47 I CB 1.824 39.984 38.000 0.267 0.000 1.314 47 I HN 0.843 nan 8.210 nan 0.000 0.445 48 G N 4.200 113.077 108.800 0.128 0.000 2.369 48 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.293 48 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.293 48 G C -1.718 173.236 174.900 0.089 0.000 1.301 48 G CA -1.016 44.139 45.100 0.091 0.000 0.913 48 G HN 0.605 nan 8.290 nan 0.000 0.540 49 N N -0.119 118.629 118.700 0.079 0.000 2.442 49 N HA 0.278 5.018 4.740 -0.000 0.000 0.265 49 N C 1.230 176.779 175.510 0.064 0.000 1.138 49 N CA 0.631 53.726 53.050 0.075 0.000 0.956 49 N CB 1.378 39.902 38.487 0.062 0.000 1.067 49 N HN 0.707 nan 8.380 nan 0.000 0.474 50 E N 3.076 123.318 120.200 0.070 0.000 2.097 50 E HA -0.314 4.036 4.350 -0.000 0.000 0.196 50 E C 0.763 177.387 176.600 0.040 0.000 1.000 50 E CA 1.555 57.991 56.400 0.059 0.000 0.804 50 E CB 0.070 29.811 29.700 0.068 0.000 0.740 50 E HN 0.645 nan 8.360 nan 0.000 0.454 51 N N 0.420 119.141 118.700 0.035 0.000 2.142 51 N HA -0.155 4.585 4.740 -0.000 0.000 0.186 51 N C 1.593 177.115 175.510 0.021 0.000 1.023 51 N CA 1.205 54.270 53.050 0.024 0.000 0.852 51 N CB -0.265 38.234 38.487 0.020 0.000 0.998 51 N HN 0.288 nan 8.380 nan 0.000 0.424 52 E N 0.318 120.533 120.200 0.024 0.000 2.077 52 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 52 E C 1.872 178.484 176.600 0.019 0.000 0.989 52 E CA 0.788 57.200 56.400 0.022 0.000 0.800 52 E CB -0.036 29.680 29.700 0.027 0.000 0.746 52 E HN 0.295 nan 8.360 nan 0.000 0.452 53 I N 0.372 120.956 120.570 0.024 0.000 2.252 53 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 53 I C 2.578 178.700 176.117 0.008 0.000 1.102 53 I CA 0.930 62.240 61.300 0.017 0.000 1.385 53 I CB -0.126 37.886 38.000 0.021 0.000 1.064 53 I HN 0.140 nan 8.210 nan 0.000 0.414 54 Q N 0.744 120.550 119.800 0.011 0.000 2.096 54 Q HA -0.197 4.143 4.340 -0.000 0.000 0.204 54 Q C 2.217 178.219 176.000 0.003 0.000 0.982 54 Q CA 2.320 58.126 55.803 0.006 0.000 0.850 54 Q CB -0.277 28.467 28.738 0.010 0.000 0.901 54 Q HN 0.554 nan 8.270 nan 0.000 0.422 55 A N -0.214 122.610 122.820 0.006 0.000 1.929 55 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 55 A C 1.957 179.542 177.584 0.001 0.000 1.176 55 A CA 1.655 53.694 52.037 0.004 0.000 0.628 55 A CB -0.414 18.590 19.000 0.005 0.000 0.816 55 A HN 0.202 nan 8.150 nan 0.000 0.444 56 K N 0.495 120.897 120.400 0.002 0.000 2.026 56 K HA 0.032 4.352 4.320 -0.000 0.000 0.208 56 K C 2.010 178.607 176.600 -0.005 0.000 1.048 56 K CA 1.685 57.972 56.287 -0.000 0.000 0.929 56 K CB -0.733 31.768 32.500 0.002 0.000 0.713 56 K HN 0.293 nan 8.250 nan 0.000 0.439 57 A N 1.174 123.990 122.820 -0.008 0.000 1.948 57 A HA -0.238 4.082 4.320 -0.000 0.000 0.220 57 A C 2.159 179.736 177.584 -0.011 0.000 1.177 57 A CA 2.094 54.123 52.037 -0.014 0.000 0.636 57 A CB -0.607 18.382 19.000 -0.018 0.000 0.815 57 A HN 0.437 nan 8.150 nan 0.000 0.449 58 K N 0.376 120.772 120.400 -0.007 0.000 2.097 58 K HA -0.188 4.132 4.320 -0.000 0.000 0.205 58 K C 1.849 178.445 176.600 -0.006 0.000 1.050 58 K CA 1.615 57.898 56.287 -0.006 0.000 0.938 58 K CB -0.200 32.298 32.500 -0.004 0.000 0.718 58 K HN 0.764 nan 8.250 nan 0.000 0.442 59 E N 0.391 120.588 120.200 -0.005 0.000 2.478 59 E HA -0.109 4.241 4.350 -0.000 0.000 0.198 59 E C 1.226 177.822 176.600 -0.006 0.000 1.046 59 E CA 0.485 56.882 56.400 -0.004 0.000 0.870 59 E CB -0.030 29.668 29.700 -0.003 0.000 0.818 59 E HN 0.333 nan 8.360 nan 0.000 0.527 60 L N 0.478 121.696 121.223 -0.008 0.000 2.728 60 L HA 0.219 4.559 4.340 -0.000 0.000 0.238 60 L C -0.041 176.822 176.870 -0.012 0.000 1.143 60 L CA -0.467 54.367 54.840 -0.010 0.000 0.937 60 L CB -0.202 41.849 42.059 -0.013 0.000 1.225 60 L HN 0.029 nan 8.230 nan 0.000 0.507 61 N N 1.123 119.817 118.700 -0.010 0.000 2.735 61 N HA -0.166 4.574 4.740 -0.000 0.000 0.248 61 N C -0.525 174.977 175.510 -0.013 0.000 1.083 61 N CA 0.925 53.969 53.050 -0.010 0.000 0.703 61 N CB -1.224 37.257 38.487 -0.010 0.000 1.005 61 N HN 0.314 nan 8.380 nan 0.000 0.550 62 L N -1.026 120.188 121.223 -0.015 0.000 2.298 62 L HA 0.628 4.968 4.340 -0.000 0.000 0.268 62 L C 0.827 177.686 176.870 -0.018 0.000 1.010 62 L CA -0.563 54.266 54.840 -0.019 0.000 0.812 62 L CB 1.923 43.967 42.059 -0.025 0.000 1.331 62 L HN -0.113 nan 8.230 nan 0.000 0.450 63 T N 0.767 115.308 114.554 -0.021 0.000 2.900 63 T HA 0.490 4.840 4.350 -0.000 0.000 0.295 63 T C -0.205 174.479 174.700 -0.028 0.000 1.044 63 T CA -0.436 61.652 62.100 -0.020 0.000 0.995 63 T CB 1.541 70.400 68.868 -0.016 0.000 1.072 63 T HN 0.323 nan 8.240 nan 0.000 0.473 64 L N 2.866 124.073 121.223 -0.026 0.000 3.084 64 L HA 0.329 4.669 4.340 -0.000 0.000 0.238 64 L C 1.873 178.723 176.870 -0.033 0.000 1.327 64 L CA -0.594 54.224 54.840 -0.036 0.000 1.094 64 L CB -0.572 41.466 42.059 -0.034 0.000 1.477 64 L HN 0.942 nan 8.230 nan 0.000 0.514 65 G N 0.996 109.778 108.800 -0.029 0.000 3.449 65 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.212 65 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.212 65 G C 1.046 175.931 174.900 -0.026 0.000 1.072 65 G CA 0.592 45.678 45.100 -0.023 0.000 0.753 65 G HN 0.560 nan 8.290 nan 0.000 1.155 66 G N -0.657 108.126 108.800 -0.029 0.000 3.471 66 G HA2 0.415 4.375 3.960 -0.000 0.000 0.254 66 G HA3 0.415 4.375 3.960 -0.000 0.000 0.254 66 G C -0.376 174.497 174.900 -0.045 0.000 1.199 66 G CA -0.062 45.020 45.100 -0.030 0.000 1.683 66 G HN 0.493 nan 8.290 nan 0.000 0.625 67 V N 0.358 120.241 119.914 -0.051 0.000 2.357 67 V HA 0.330 4.450 4.120 -0.000 0.000 0.284 67 V C 0.241 176.291 176.094 -0.072 0.000 1.018 67 V CA -1.241 61.015 62.300 -0.073 0.000 0.841 67 V CB 1.544 33.315 31.823 -0.087 0.000 0.991 67 V HN 0.344 nan 8.190 nan 0.000 0.437 68 K N 4.778 125.113 120.400 -0.108 0.000 2.205 68 K HA 0.542 4.862 4.320 -0.000 0.000 0.279 68 K C -0.979 175.503 176.600 -0.197 0.000 1.027 68 K CA -0.570 55.627 56.287 -0.150 0.000 0.932 68 K CB 0.793 33.150 32.500 -0.239 0.000 1.032 68 K HN 0.488 nan 8.250 nan 0.000 0.466 69 I N 5.056 125.568 120.570 -0.096 0.000 2.406 69 I HA 0.247 4.417 4.170 -0.000 0.000 0.290 69 I C -0.714 175.521 176.117 0.197 0.000 0.999 69 I CA -0.526 60.773 61.300 -0.002 0.000 1.124 69 I CB 1.016 39.051 38.000 0.058 0.000 1.289 69 I HN 0.650 nan 8.210 nan 0.000 0.441 70 Y N 3.324 123.719 120.300 0.159 0.000 2.364 70 Y HA 0.312 4.862 4.550 -0.000 0.000 0.340 70 Y C 0.007 176.025 175.900 0.197 0.000 0.975 70 Y CA -1.060 57.189 58.100 0.248 0.000 1.089 70 Y CB 2.703 41.353 38.460 0.316 0.000 1.192 70 Y HN 0.443 nan 8.280 nan 0.000 0.454 71 D N 5.325 125.890 120.400 0.274 0.000 2.344 71 D HA 0.261 4.901 4.640 -0.000 0.000 0.239 71 D C -2.195 173.977 176.300 -0.213 0.000 1.064 71 D CA -2.527 51.505 54.000 0.053 0.000 0.829 71 D CB 2.322 43.178 40.800 0.094 0.000 1.129 71 D HN 0.209 nan 8.370 nan 0.000 0.506 72 P HA -0.075 nan 4.420 nan 0.000 0.221 72 P C 0.165 177.144 177.300 -0.536 0.000 1.145 72 P CA 1.128 63.585 63.100 -1.072 0.000 0.795 72 P CB 0.108 31.125 31.700 -1.138 0.000 0.775 73 H N -3.212 115.741 119.070 -0.196 0.000 2.524 73 H HA 0.216 4.772 4.556 0.000 0.000 0.280 73 H C 0.897 176.195 175.328 -0.051 0.000 1.018 73 H CA 0.618 56.606 56.048 -0.099 0.000 1.165 73 H CB 0.179 29.901 29.762 -0.067 0.000 1.411 73 H HN 0.003 nan 8.280 nan 0.000 0.569 74 T N -1.754 112.832 114.554 0.053 0.000 3.154 74 T HA -0.022 4.328 4.350 -0.000 0.000 0.258 74 T C -0.066 174.669 174.700 0.058 0.000 0.899 74 T CA -0.469 61.668 62.100 0.062 0.000 0.908 74 T CB -0.149 68.768 68.868 0.082 0.000 1.260 74 T HN 0.249 nan 8.240 nan 0.000 0.521 75 Y N 3.535 123.799 120.300 -0.061 0.000 2.969 75 Y HA -0.114 4.436 4.550 -0.000 0.000 0.339 75 Y C 1.729 177.611 175.900 -0.031 0.000 1.272 75 Y CA 0.262 58.335 58.100 -0.045 0.000 1.577 75 Y CB 0.621 39.106 38.460 0.042 0.000 1.234 75 Y HN 0.006 nan 8.280 nan 0.000 0.590 76 E N 3.876 123.682 120.200 -0.657 0.000 2.015 76 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 76 E C 2.002 178.365 176.600 -0.394 0.000 0.991 76 E CA 1.365 57.495 56.400 -0.448 0.000 0.802 76 E CB -0.594 28.848 29.700 -0.430 0.000 0.759 76 E HN 0.956 nan 8.360 nan 0.000 0.447 77 G N 0.935 109.309 108.800 -0.709 0.000 2.916 77 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.205 77 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.205 77 G C 1.306 176.330 174.900 0.206 0.000 1.163 77 G CA 0.068 45.085 45.100 -0.138 0.000 0.821 77 G HN 0.082 nan 8.290 nan 0.000 0.515 78 M N 0.939 120.687 119.600 0.247 0.000 2.082 78 M HA -0.125 4.355 4.480 -0.000 0.000 0.258 78 M C 2.424 178.818 176.300 0.158 0.000 1.071 78 M CA 1.882 57.343 55.300 0.269 0.000 1.103 78 M CB -0.952 31.746 32.600 0.164 0.000 1.307 78 M HN 0.628 nan 8.290 nan 0.000 0.409 79 E N -0.446 119.809 120.200 0.093 0.000 2.130 79 E HA -0.265 4.085 4.350 -0.000 0.000 0.196 79 E C 1.282 177.934 176.600 0.086 0.000 0.998 79 E CA 1.907 58.351 56.400 0.073 0.000 0.806 79 E CB -0.144 29.581 29.700 0.041 0.000 0.738 79 E HN 0.439 nan 8.360 nan 0.000 0.459 80 D N 0.476 120.928 120.400 0.087 0.000 2.149 80 D HA -0.074 4.566 4.640 -0.000 0.000 0.201 80 D C 2.156 178.531 176.300 0.125 0.000 0.972 80 D CA 0.689 54.742 54.000 0.088 0.000 0.835 80 D CB -0.121 40.721 40.800 0.069 0.000 0.966 80 D HN 0.281 nan 8.370 nan 0.000 0.476 81 L N 0.162 121.482 121.223 0.161 0.000 2.005 81 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 81 L C 2.537 179.525 176.870 0.198 0.000 1.072 81 L CA 0.537 55.485 54.840 0.181 0.000 0.744 81 L CB -0.385 41.792 42.059 0.198 0.000 0.895 81 L HN -0.081 nan 8.230 nan 0.000 0.433 82 V N -0.270 119.748 119.914 0.173 0.000 2.278 82 V HA -0.375 3.745 4.120 -0.000 0.000 0.251 82 V C 2.528 178.747 176.094 0.208 0.000 1.062 82 V CA 2.065 64.476 62.300 0.185 0.000 1.038 82 V CB -0.463 31.437 31.823 0.129 0.000 0.646 82 V HN 0.459 nan 8.190 nan 0.000 0.447 83 Q N -0.402 119.488 119.800 0.151 0.000 2.167 83 Q HA -0.071 4.269 4.340 -0.000 0.000 0.202 83 Q C 2.140 178.223 176.000 0.139 0.000 0.970 83 Q CA 1.839 57.715 55.803 0.122 0.000 0.855 83 Q CB -0.583 28.206 28.738 0.086 0.000 0.911 83 Q HN 0.660 nan 8.270 nan 0.000 0.438 84 A N -0.697 122.229 122.820 0.176 0.000 1.930 84 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 84 A C 1.901 179.643 177.584 0.262 0.000 1.175 84 A CA 1.171 53.333 52.037 0.208 0.000 0.627 84 A CB -0.813 18.326 19.000 0.231 0.000 0.815 84 A HN 0.489 nan 8.150 nan 0.000 0.443 85 F N 1.186 121.203 119.950 0.111 0.000 2.075 85 F HA -0.186 4.341 4.527 -0.000 0.000 0.297 85 F C 2.461 178.294 175.800 0.055 0.000 1.113 85 F CA 2.134 60.182 58.000 0.080 0.000 1.218 85 F CB -0.647 38.405 39.000 0.087 0.000 0.984 85 F HN 0.146 nan 8.300 nan 0.000 0.472 86 V N -0.896 119.025 119.914 0.012 0.000 2.392 86 V HA -0.283 3.837 4.120 -0.000 0.000 0.249 86 V C 2.031 178.061 176.094 -0.106 0.000 1.059 86 V CA 2.439 64.667 62.300 -0.120 0.000 1.051 86 V CB -1.033 30.790 31.823 -0.001 0.000 0.658 86 V HN 0.513 nan 8.190 nan 0.000 0.455 87 E N -0.084 120.105 120.200 -0.019 0.000 2.150 87 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 87 E C 2.337 178.922 176.600 -0.025 0.000 0.985 87 E CA 1.188 57.587 56.400 -0.003 0.000 0.814 87 E CB -0.088 29.641 29.700 0.048 0.000 0.752 87 E HN 0.531 nan 8.360 nan 0.000 0.466 88 R N 0.837 121.311 120.500 -0.043 0.000 2.119 88 R HA 0.013 4.352 4.340 -0.000 0.000 0.222 88 R C 1.498 177.695 176.300 -0.173 0.000 1.088 88 R CA 0.995 57.048 56.100 -0.078 0.000 0.984 88 R CB 0.096 30.340 30.300 -0.093 0.000 0.884 88 R HN -0.089 nan 8.270 nan 0.000 0.447 89 R N 1.423 121.742 120.500 -0.301 0.000 2.319 89 R HA 0.077 4.417 4.340 -0.000 0.000 0.204 89 R C -0.089 176.105 176.300 -0.176 0.000 0.954 89 R CA 0.123 56.035 56.100 -0.313 0.000 1.066 89 R CB -0.300 29.680 30.300 -0.533 0.000 0.991 89 R HN 0.233 nan 8.270 nan 0.000 0.486 90 K N 0.125 120.451 120.400 -0.124 0.000 3.177 90 K HA -0.267 4.053 4.320 -0.000 0.000 0.266 90 K C 0.730 177.290 176.600 -0.068 0.000 0.937 90 K CA 0.513 56.756 56.287 -0.074 0.000 0.702 90 K CB -1.659 30.808 32.500 -0.055 0.000 1.365 90 K HN 0.586 nan 8.250 nan 0.000 0.466 91 G N -0.302 108.451 108.800 -0.078 0.000 2.199 91 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.254 91 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.254 91 G C 0.688 175.551 174.900 -0.063 0.000 0.982 91 G CA 0.563 45.629 45.100 -0.058 0.000 0.632 91 G HN 0.423 nan 8.290 nan 0.000 0.529 92 K N 0.337 120.684 120.400 -0.087 0.000 2.439 92 K HA 0.444 4.764 4.320 -0.000 0.000 0.197 92 K C 1.086 177.640 176.600 -0.077 0.000 1.041 92 K CA 0.931 57.173 56.287 -0.075 0.000 0.970 92 K CB 0.258 32.709 32.500 -0.082 0.000 0.773 92 K HN 0.701 nan 8.250 nan 0.000 0.479 93 A N 1.436 124.191 122.820 -0.108 0.000 2.356 93 A HA 0.351 4.671 4.320 -0.000 0.000 0.310 93 A C 0.106 177.672 177.584 -0.031 0.000 1.075 93 A CA -0.831 51.162 52.037 -0.072 0.000 0.746 93 A CB 0.821 19.733 19.000 -0.146 0.000 1.221 93 A HN 0.166 nan 8.150 nan 0.000 0.443 94 T N -0.685 113.872 114.554 0.005 0.000 2.729 94 T HA 0.261 4.611 4.350 -0.000 0.000 0.298 94 T C 0.953 175.677 174.700 0.040 0.000 1.013 94 T CA 0.527 62.636 62.100 0.015 0.000 0.957 94 T CB 0.605 69.483 68.868 0.017 0.000 1.130 94 T HN 0.680 nan 8.240 nan 0.000 0.526 95 E N 0.186 120.411 120.200 0.041 0.000 2.076 95 E HA -0.144 4.206 4.350 -0.000 0.000 0.190 95 E C 2.120 178.757 176.600 0.061 0.000 0.979 95 E CA 0.822 57.256 56.400 0.058 0.000 0.807 95 E CB 0.019 29.745 29.700 0.044 0.000 0.761 95 E HN 0.744 nan 8.360 nan 0.000 0.454 96 E N 0.675 120.900 120.200 0.043 0.000 2.150 96 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 96 E C 1.944 178.568 176.600 0.040 0.000 0.985 96 E CA 0.924 57.345 56.400 0.035 0.000 0.814 96 E CB -0.370 29.344 29.700 0.023 0.000 0.752 96 E HN 0.449 nan 8.360 nan 0.000 0.466 97 Q N 0.928 120.759 119.800 0.051 0.000 2.016 97 Q HA -0.032 4.308 4.340 -0.000 0.000 0.200 97 Q C 2.404 178.469 176.000 0.109 0.000 0.978 97 Q CA 1.486 57.326 55.803 0.061 0.000 0.833 97 Q CB -0.308 28.468 28.738 0.062 0.000 0.895 97 Q HN 0.355 nan 8.270 nan 0.000 0.427 98 A N 1.609 124.546 122.820 0.195 0.000 1.873 98 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 98 A C 2.086 179.734 177.584 0.106 0.000 1.193 98 A CA 1.820 54.062 52.037 0.343 0.000 0.629 98 A CB -0.690 18.558 19.000 0.412 0.000 0.826 98 A HN 0.244 nan 8.150 nan 0.000 0.447 99 R N -0.350 120.195 120.500 0.076 0.000 2.096 99 R HA -0.217 4.123 4.340 -0.000 0.000 0.240 99 R C 2.408 178.692 176.300 -0.027 0.000 1.139 99 R CA 2.170 58.285 56.100 0.025 0.000 0.952 99 R CB -0.272 30.047 30.300 0.032 0.000 0.854 99 R HN 0.626 nan 8.270 nan 0.000 0.436 100 K N -0.291 120.093 120.400 -0.025 0.000 2.026 100 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 100 K C 1.947 178.468 176.600 -0.131 0.000 1.048 100 K CA 1.433 57.686 56.287 -0.057 0.000 0.929 100 K CB -0.174 32.304 32.500 -0.037 0.000 0.713 100 K HN 0.235 nan 8.250 nan 0.000 0.439 101 A N 1.721 124.431 122.820 -0.183 0.000 1.865 101 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 101 A C 2.038 179.393 177.584 -0.383 0.000 1.191 101 A CA 1.497 53.289 52.037 -0.409 0.000 0.623 101 A CB -0.750 17.942 19.000 -0.514 0.000 0.826 101 A HN 0.373 nan 8.150 nan 0.000 0.444 102 L N -0.260 120.791 121.223 -0.286 0.000 2.633 102 L HA -0.012 4.328 4.340 -0.000 0.000 0.235 102 L C 1.607 178.410 176.870 -0.113 0.000 1.163 102 L CA 0.139 54.896 54.840 -0.139 0.000 0.859 102 L CB -0.443 41.571 42.059 -0.074 0.000 0.973 102 L HN 0.379 nan 8.230 nan 0.000 0.451 103 L N -0.499 120.624 121.223 -0.167 0.000 2.599 103 L HA 0.009 4.349 4.340 -0.000 0.000 0.230 103 L C 0.505 177.265 176.870 -0.184 0.000 1.141 103 L CA 0.119 54.809 54.840 -0.251 0.000 0.877 103 L CB -0.189 41.749 42.059 -0.203 0.000 1.009 103 L HN 0.227 nan 8.230 nan 0.000 0.447 104 D N -0.263 120.088 120.400 -0.081 0.000 2.277 104 D HA 0.039 4.679 4.640 -0.000 0.000 0.249 104 D C 1.122 177.474 176.300 0.085 0.000 1.134 104 D CA -0.206 53.799 54.000 0.009 0.000 0.863 104 D CB 1.116 41.937 40.800 0.035 0.000 1.143 104 D HN 0.053 nan 8.370 nan 0.000 0.458 105 E N 2.192 122.438 120.200 0.076 0.000 2.068 105 E HA -0.302 4.048 4.350 -0.000 0.000 0.207 105 E C 1.359 178.007 176.600 0.079 0.000 1.032 105 E CA 1.328 57.793 56.400 0.110 0.000 0.839 105 E CB -0.057 29.707 29.700 0.107 0.000 0.758 105 E HN 0.521 nan 8.360 nan 0.000 0.457 106 N N -0.313 118.374 118.700 -0.022 0.000 2.120 106 N HA -0.144 4.596 4.740 -0.000 0.000 0.188 106 N C 1.808 177.250 175.510 -0.114 0.000 1.024 106 N CA 1.136 54.114 53.050 -0.120 0.000 0.852 106 N CB -0.248 38.096 38.487 -0.238 0.000 1.003 106 N HN 0.216 nan 8.380 nan 0.000 0.424 107 Y N 0.364 120.606 120.300 -0.097 0.000 2.163 107 Y HA -0.097 4.453 4.550 0.000 0.000 0.288 107 Y C 2.290 178.133 175.900 -0.094 0.000 1.136 107 Y CA 0.935 58.954 58.100 -0.134 0.000 1.147 107 Y CB -0.736 37.599 38.460 -0.209 0.000 0.987 107 Y HN 0.001 nan 8.280 nan 0.000 0.509 108 F N 0.095 120.021 119.950 -0.041 0.000 2.091 108 F HA -0.217 4.310 4.527 0.000 0.000 0.299 108 F C 2.376 178.114 175.800 -0.102 0.000 1.103 108 F CA 1.612 59.553 58.000 -0.097 0.000 1.228 108 F CB -0.522 38.417 39.000 -0.101 0.000 0.984 108 F HN 0.028 nan 8.300 nan 0.000 0.477 109 G N -1.242 107.468 108.800 -0.151 0.000 2.443 109 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.219 109 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.219 109 G C 1.477 176.242 174.900 -0.226 0.000 1.131 109 G CA 1.229 46.182 45.100 -0.245 0.000 0.775 109 G HN 0.400 nan 8.290 nan 0.000 0.547 110 T N 1.142 115.578 114.554 -0.197 0.000 2.896 110 T HA 0.008 4.358 4.350 -0.000 0.000 0.263 110 T C 2.455 177.091 174.700 -0.107 0.000 1.050 110 T CA 0.677 62.671 62.100 -0.177 0.000 1.140 110 T CB -0.086 68.629 68.868 -0.255 0.000 0.877 110 T HN 0.018 nan 8.240 nan 0.000 0.457 111 M N 0.988 120.518 119.600 -0.116 0.000 2.175 111 M HA 0.122 4.602 4.480 -0.000 0.000 0.264 111 M C 2.202 178.472 176.300 -0.049 0.000 1.063 111 M CA 1.140 56.432 55.300 -0.013 0.000 1.119 111 M CB -1.259 31.321 32.600 -0.033 0.000 1.377 111 M HN 0.259 nan 8.290 nan 0.000 0.415 112 L N -0.963 120.116 121.223 -0.239 0.000 2.042 112 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 112 L C 2.399 179.207 176.870 -0.103 0.000 1.076 112 L CA 0.894 55.590 54.840 -0.240 0.000 0.749 112 L CB -0.733 41.106 42.059 -0.367 0.000 0.893 112 L HN 0.061 nan 8.230 nan 0.000 0.432 113 V N -1.219 118.644 119.914 -0.086 0.000 2.427 113 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 113 V C 2.194 178.305 176.094 0.028 0.000 1.051 113 V CA 1.612 63.886 62.300 -0.043 0.000 1.048 113 V CB -0.679 31.107 31.823 -0.061 0.000 0.666 113 V HN 0.396 nan 8.190 nan 0.000 0.456 114 Y N 1.647 121.900 120.300 -0.079 0.000 2.181 114 Y HA -0.126 4.424 4.550 -0.000 0.000 0.288 114 Y C 2.033 177.916 175.900 -0.028 0.000 1.146 114 Y CA 1.348 59.422 58.100 -0.044 0.000 1.164 114 Y CB 0.029 38.475 38.460 -0.023 0.000 0.982 114 Y HN 0.094 nan 8.280 nan 0.000 0.515 115 K N 0.131 120.473 120.400 -0.097 0.000 2.520 115 K HA 0.262 4.582 4.320 -0.000 0.000 0.205 115 K C 1.340 177.875 176.600 -0.107 0.000 1.035 115 K CA 0.574 56.757 56.287 -0.174 0.000 1.188 115 K CB -0.457 32.001 32.500 -0.070 0.000 0.894 115 K HN 0.516 nan 8.250 nan 0.000 0.497 116 G N 1.160 109.907 108.800 -0.088 0.000 2.184 116 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.264 116 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.264 116 G C 0.823 175.708 174.900 -0.025 0.000 0.975 116 G CA 0.377 45.444 45.100 -0.056 0.000 0.642 116 G HN 0.396 nan 8.290 nan 0.000 0.536 117 L N 0.327 121.541 121.223 -0.015 0.000 2.622 117 L HA 0.518 4.858 4.340 -0.000 0.000 0.233 117 L C 1.407 178.288 176.870 0.019 0.000 1.156 117 L CA 1.001 55.858 54.840 0.029 0.000 0.866 117 L CB -0.151 41.937 42.059 0.049 0.000 0.980 117 L HN 0.713 nan 8.230 nan 0.000 0.448 118 A N -1.581 121.225 122.820 -0.024 0.000 2.612 118 A HA 0.410 4.730 4.320 -0.000 0.000 0.293 118 A C -0.614 176.938 177.584 -0.053 0.000 1.075 118 A CA -0.641 51.370 52.037 -0.044 0.000 0.680 118 A CB 0.925 19.880 19.000 -0.074 0.000 1.279 118 A HN -0.005 nan 8.150 nan 0.000 0.411 119 D N 0.102 120.465 120.400 -0.061 0.000 2.388 119 D HA 0.332 4.972 4.640 -0.000 0.000 0.208 119 D C 0.765 177.019 176.300 -0.077 0.000 1.035 119 D CA 1.510 55.474 54.000 -0.060 0.000 0.875 119 D CB 1.053 41.821 40.800 -0.054 0.000 0.984 119 D HN 0.938 nan 8.370 nan 0.000 0.508 120 G N 0.476 109.210 108.800 -0.109 0.000 2.667 120 G HA2 0.491 4.451 3.960 -0.000 0.000 0.294 120 G HA3 0.491 4.451 3.960 -0.000 0.000 0.294 120 G C -1.991 172.788 174.900 -0.201 0.000 1.467 120 G CA -0.678 44.341 45.100 -0.136 0.000 0.852 120 G HN 0.082 nan 8.290 nan 0.000 0.521 121 L N 0.669 121.766 121.223 -0.209 0.000 2.333 121 L HA 0.912 5.252 4.340 -0.000 0.000 0.269 121 L C -1.022 175.663 176.870 -0.309 0.000 1.010 121 L CA -1.036 53.642 54.840 -0.269 0.000 0.818 121 L CB 2.216 44.152 42.059 -0.205 0.000 1.306 121 L HN 0.366 nan 8.230 nan 0.000 0.430 122 V N 3.621 123.288 119.914 -0.412 0.000 2.498 122 V HA 0.460 4.580 4.120 -0.000 0.000 0.283 122 V C -0.473 175.496 176.094 -0.208 0.000 1.015 122 V CA -0.169 61.920 62.300 -0.352 0.000 0.867 122 V CB 1.334 32.843 31.823 -0.524 0.000 1.025 122 V HN 0.856 nan 8.190 nan 0.000 0.441 123 S N 2.733 118.371 115.700 -0.103 0.000 2.811 123 S HA 0.930 5.400 4.470 -0.000 0.000 0.311 123 S C 0.773 175.392 174.600 0.032 0.000 1.152 123 S CA 0.624 58.818 58.200 -0.010 0.000 0.864 123 S CB 1.993 65.159 63.200 -0.056 0.000 1.226 123 S HN 1.647 nan 8.310 nan 0.000 0.541 124 G N 0.224 109.091 108.800 0.111 0.000 2.545 124 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.195 124 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.195 124 G C 1.090 176.055 174.900 0.107 0.000 1.009 124 G CA 0.417 45.580 45.100 0.106 0.000 0.703 124 G HN 1.341 nan 8.290 nan 0.000 0.479 125 A N 0.217 123.099 122.820 0.103 0.000 2.186 125 A HA 0.558 4.878 4.320 -0.000 0.000 0.219 125 A C 1.801 179.407 177.584 0.037 0.000 1.159 125 A CA 2.372 54.452 52.037 0.071 0.000 0.680 125 A CB -0.304 18.741 19.000 0.076 0.000 0.787 125 A HN 2.038 nan 8.150 nan 0.000 0.467 126 A N -1.140 121.693 122.820 0.021 0.000 2.639 126 A HA 0.490 4.810 4.320 -0.000 0.000 0.221 126 A C -0.211 177.135 177.584 -0.397 0.000 0.879 126 A CA -0.428 51.526 52.037 -0.139 0.000 1.189 126 A CB 0.220 19.120 19.000 -0.167 0.000 1.231 126 A HN 0.428 nan 8.150 nan 0.000 0.457 127 H N -0.138 118.950 119.070 0.030 0.000 3.016 127 H HA 0.438 4.994 4.556 -0.000 0.000 0.362 127 H C -0.056 175.289 175.328 0.028 0.000 1.233 127 H CA 0.076 56.142 56.048 0.031 0.000 1.124 127 H CB 2.019 31.799 29.762 0.030 0.000 1.850 127 H HN 0.421 nan 8.280 nan 0.000 0.549 128 S N 0.002 115.798 115.700 0.160 0.000 2.593 128 S HA 0.019 4.489 4.470 -0.000 0.000 0.269 128 S C 0.950 175.605 174.600 0.091 0.000 1.334 128 S CA -0.046 58.214 58.200 0.100 0.000 1.015 128 S CB 0.859 64.109 63.200 0.083 0.000 0.912 128 S HN 0.616 nan 8.310 nan 0.000 0.541 129 T N 1.775 116.369 114.554 0.066 0.000 2.962 129 T HA 0.009 4.359 4.350 -0.000 0.000 0.270 129 T C 1.973 176.694 174.700 0.035 0.000 1.088 129 T CA 1.210 63.339 62.100 0.048 0.000 1.127 129 T CB -0.622 68.275 68.868 0.048 0.000 0.883 129 T HN 0.797 nan 8.240 nan 0.000 0.493 130 A N 1.810 124.656 122.820 0.043 0.000 1.898 130 A HA -0.049 4.271 4.320 -0.000 0.000 0.214 130 A C 2.007 179.609 177.584 0.029 0.000 1.183 130 A CA 1.152 53.211 52.037 0.035 0.000 0.622 130 A CB -0.496 18.531 19.000 0.045 0.000 0.824 130 A HN 0.271 nan 8.150 nan 0.000 0.444 131 D N -0.638 119.791 120.400 0.049 0.000 2.354 131 D HA -0.065 4.575 4.640 -0.000 0.000 0.216 131 D C 1.628 177.896 176.300 -0.053 0.000 0.970 131 D CA 1.583 55.606 54.000 0.038 0.000 0.905 131 D CB -0.089 40.768 40.800 0.096 0.000 0.903 131 D HN 0.434 nan 8.370 nan 0.000 0.508 132 T N -1.023 113.498 114.554 -0.055 0.000 2.988 132 T HA -0.012 4.338 4.350 -0.000 0.000 0.240 132 T C 1.906 176.538 174.700 -0.114 0.000 1.014 132 T CA 0.186 62.221 62.100 -0.109 0.000 1.155 132 T CB -0.171 68.653 68.868 -0.072 0.000 0.872 132 T HN -0.039 nan 8.240 nan 0.000 0.440 133 V N 2.227 122.101 119.914 -0.067 0.000 2.759 133 V HA -0.090 4.030 4.120 -0.000 0.000 0.256 133 V C 2.465 178.518 176.094 -0.069 0.000 1.080 133 V CA 1.910 64.173 62.300 -0.061 0.000 1.101 133 V CB -0.462 31.345 31.823 -0.026 0.000 0.698 133 V HN 0.297 nan 8.190 nan 0.000 0.477 134 R N 1.697 122.161 120.500 -0.059 0.000 2.109 134 R HA -0.068 4.272 4.340 -0.000 0.000 0.227 134 R C 0.006 176.238 176.300 -0.113 0.000 1.132 134 R CA 2.546 58.625 56.100 -0.035 0.000 0.907 134 R CB -1.731 28.592 30.300 0.038 0.000 0.825 134 R HN 0.467 nan 8.270 nan 0.000 0.432 135 P HA -0.179 nan 4.420 nan 0.000 0.216 135 P C 0.860 177.983 177.300 -0.296 0.000 1.150 135 P CA 2.117 64.891 63.100 -0.543 0.000 0.843 135 P CB -0.235 30.730 31.700 -1.225 0.000 0.787 136 A N -0.034 122.647 122.820 -0.232 0.000 1.986 136 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 136 A C 2.364 179.879 177.584 -0.116 0.000 1.171 136 A CA 1.575 53.517 52.037 -0.158 0.000 0.640 136 A CB -1.495 17.432 19.000 -0.121 0.000 0.811 136 A HN 0.207 nan 8.150 nan 0.000 0.451 137 L N -1.856 119.311 121.223 -0.093 0.000 2.416 137 L HA -0.027 4.313 4.340 -0.000 0.000 0.216 137 L C 2.640 179.475 176.870 -0.058 0.000 1.098 137 L CA 0.483 55.287 54.840 -0.061 0.000 0.840 137 L CB -0.258 41.780 42.059 -0.035 0.000 0.981 137 L HN 0.449 nan 8.230 nan 0.000 0.462 138 Q N -0.230 119.538 119.800 -0.053 0.000 2.123 138 Q HA -0.053 4.287 4.340 -0.000 0.000 0.196 138 Q C 1.900 177.857 176.000 -0.071 0.000 0.958 138 Q CA 0.987 56.781 55.803 -0.016 0.000 0.841 138 Q CB 0.424 29.224 28.738 0.103 0.000 0.915 138 Q HN 0.375 nan 8.270 nan 0.000 0.455 139 I N 0.546 121.044 120.570 -0.120 0.000 2.883 139 I HA -0.002 4.168 4.170 -0.000 0.000 0.230 139 I C 1.390 177.238 176.117 -0.449 0.000 1.052 139 I CA 0.369 61.494 61.300 -0.292 0.000 1.434 139 I CB -0.965 36.880 38.000 -0.258 0.000 1.269 139 I HN 0.038 nan 8.210 nan 0.000 0.436 140 I N 1.586 121.979 120.570 -0.295 0.000 2.938 140 I HA 0.093 4.263 4.170 -0.000 0.000 0.285 140 I C 0.477 176.534 176.117 -0.100 0.000 1.182 140 I CA 0.373 61.590 61.300 -0.138 0.000 1.388 140 I CB 0.160 38.127 38.000 -0.055 0.000 1.390 140 I HN 0.337 nan 8.210 nan 0.000 0.600 141 K N 1.636 122.013 120.400 -0.038 0.000 2.126 141 K HA 0.448 4.768 4.320 -0.000 0.000 0.245 141 K C -0.487 176.107 176.600 -0.010 0.000 1.068 141 K CA -0.694 55.574 56.287 -0.031 0.000 0.877 141 K CB 1.326 33.811 32.500 -0.025 0.000 1.406 141 K HN 0.689 nan 8.250 nan 0.000 0.490 142 T N -0.243 114.307 114.554 -0.006 0.000 2.909 142 T HA 0.318 4.668 4.350 -0.000 0.000 0.289 142 T C 0.236 174.940 174.700 0.007 0.000 1.005 142 T CA -0.781 61.319 62.100 0.000 0.000 1.084 142 T CB 1.059 69.928 68.868 0.001 0.000 0.975 142 T HN 0.269 nan 8.240 nan 0.000 0.509 143 K N 0.773 121.178 120.400 0.009 0.000 2.185 143 K HA 0.010 4.330 4.320 -0.000 0.000 0.245 143 K C 1.550 178.156 176.600 0.010 0.000 1.035 143 K CA -0.258 56.036 56.287 0.011 0.000 0.847 143 K CB 0.162 32.668 32.500 0.010 0.000 1.056 143 K HN 0.866 nan 8.250 nan 0.000 0.518 144 E N 0.547 120.752 120.200 0.010 0.000 2.237 144 E HA -0.250 4.100 4.350 -0.000 0.000 0.249 144 E C 1.035 177.639 176.600 0.007 0.000 1.035 144 E CA 2.450 58.855 56.400 0.008 0.000 0.992 144 E CB -0.658 29.046 29.700 0.007 0.000 0.899 144 E HN 0.751 nan 8.360 nan 0.000 0.525 145 G N -0.506 108.298 108.800 0.006 0.000 3.702 145 G HA2 0.407 4.367 3.960 -0.000 0.000 0.288 145 G HA3 0.407 4.367 3.960 -0.000 0.000 0.288 145 G C -0.813 174.090 174.900 0.006 0.000 1.193 145 G CA 0.032 45.135 45.100 0.005 0.000 0.952 145 G HN 0.165 nan 8.290 nan 0.000 0.544 146 V N 0.073 119.991 119.914 0.007 0.000 2.483 146 V HA 0.348 4.468 4.120 -0.000 0.000 0.295 146 V C 0.493 176.591 176.094 0.007 0.000 1.035 146 V CA -0.645 61.660 62.300 0.008 0.000 0.896 146 V CB 1.902 33.731 31.823 0.010 0.000 0.986 146 V HN 0.355 nan 8.190 nan 0.000 0.447 147 K N 1.981 122.385 120.400 0.007 0.000 2.370 147 K HA 0.353 4.673 4.320 -0.000 0.000 0.194 147 K C 0.076 176.679 176.600 0.006 0.000 1.070 147 K CA 0.229 56.520 56.287 0.006 0.000 0.998 147 K CB 0.585 33.089 32.500 0.006 0.000 0.911 147 K HN 0.521 nan 8.250 nan 0.000 0.533 148 K N 0.698 121.103 120.400 0.010 0.000 2.512 148 K HA 0.301 4.621 4.320 -0.000 0.000 0.263 148 K C -0.988 175.621 176.600 0.015 0.000 0.966 148 K CA -0.707 55.587 56.287 0.011 0.000 0.851 148 K CB 2.282 34.791 32.500 0.015 0.000 1.395 148 K HN -0.152 nan 8.250 nan 0.000 0.440 149 T N 0.237 114.799 114.554 0.014 0.000 2.902 149 T HA 0.502 4.852 4.350 -0.000 0.000 0.280 149 T C -0.165 174.553 174.700 0.029 0.000 0.992 149 T CA -0.848 61.262 62.100 0.017 0.000 1.015 149 T CB 1.085 69.958 68.868 0.008 0.000 1.044 149 T HN 0.611 nan 8.240 nan 0.000 0.520 150 S N -0.770 114.953 115.700 0.038 0.000 2.588 150 S HA 0.746 5.216 4.470 -0.000 0.000 0.275 150 S C -0.430 174.208 174.600 0.064 0.000 1.130 150 S CA -1.258 56.976 58.200 0.056 0.000 0.855 150 S CB 1.857 65.097 63.200 0.066 0.000 1.116 150 S HN 1.076 nan 8.310 nan 0.000 0.472 151 G N 0.907 109.763 108.800 0.092 0.000 2.468 151 G HA2 0.581 4.541 3.960 -0.000 0.000 0.315 151 G HA3 0.581 4.541 3.960 -0.000 0.000 0.315 151 G C -0.192 174.819 174.900 0.186 0.000 1.203 151 G CA -0.704 44.461 45.100 0.108 0.000 0.962 151 G HN 1.120 nan 8.290 nan 0.000 0.476 152 V N 0.767 120.760 119.914 0.132 0.000 3.109 152 V HA 0.903 5.023 4.120 -0.000 0.000 0.317 152 V C -0.992 175.198 176.094 0.161 0.000 1.074 152 V CA -1.271 61.152 62.300 0.205 0.000 1.033 152 V CB 1.627 33.533 31.823 0.138 0.000 1.111 152 V HN 0.375 nan 8.190 nan 0.000 0.458 153 F N 1.714 121.611 119.950 -0.088 0.000 2.556 153 F HA 0.665 5.192 4.527 -0.000 0.000 0.314 153 F C -0.264 175.404 175.800 -0.220 0.000 1.106 153 F CA -1.111 56.761 58.000 -0.212 0.000 0.911 153 F CB 2.013 40.781 39.000 -0.386 0.000 1.190 153 F HN 0.325 nan 8.300 nan 0.000 0.448 154 I N 4.954 125.421 120.570 -0.170 0.000 2.342 154 I HA 0.314 4.484 4.170 -0.000 0.000 0.291 154 I C -0.255 175.748 176.117 -0.191 0.000 1.010 154 I CA -0.592 60.535 61.300 -0.289 0.000 1.308 154 I CB 0.818 38.465 38.000 -0.589 0.000 1.400 154 I HN 0.382 nan 8.210 nan 0.000 0.488 155 M N 5.628 125.116 119.600 -0.187 0.000 2.268 155 M HA 0.683 5.163 4.480 -0.000 0.000 0.344 155 M C -0.174 176.134 176.300 0.014 0.000 1.106 155 M CA -0.611 54.611 55.300 -0.129 0.000 1.010 155 M CB 1.552 33.890 32.600 -0.436 0.000 1.649 155 M HN 0.674 nan 8.290 nan 0.000 0.443 156 A N 3.556 126.457 122.820 0.136 0.000 2.488 156 A HA 0.826 5.146 4.320 -0.000 0.000 0.298 156 A C -0.820 176.701 177.584 -0.104 0.000 1.044 156 A CA -0.773 51.272 52.037 0.014 0.000 0.693 156 A CB 2.068 21.002 19.000 -0.110 0.000 1.272 156 A HN 0.816 nan 8.150 nan 0.000 0.402 157 R N 2.327 122.630 120.500 -0.329 0.000 2.631 157 R HA 0.488 4.828 4.340 -0.000 0.000 0.289 157 R C 0.636 176.747 176.300 -0.315 0.000 1.303 157 R CA 0.700 56.469 56.100 -0.551 0.000 0.989 157 R CB 0.730 30.200 30.300 -1.383 0.000 1.208 157 R HN 2.370 nan 8.270 nan 0.000 0.461 158 G N 3.586 112.269 108.800 -0.196 0.000 2.565 158 G HA2 -0.434 3.526 3.960 -0.000 0.000 0.295 158 G HA3 -0.434 3.526 3.960 -0.000 0.000 0.295 158 G C 0.587 175.427 174.900 -0.100 0.000 1.165 158 G CA 0.665 45.691 45.100 -0.123 0.000 0.977 158 G HN 0.589 nan 8.290 nan 0.000 0.546 159 E N 1.363 121.520 120.200 -0.073 0.000 2.216 159 E HA 0.163 4.513 4.350 -0.000 0.000 0.192 159 E C 1.293 177.853 176.600 -0.068 0.000 0.988 159 E CA 0.999 57.369 56.400 -0.049 0.000 0.834 159 E CB -0.076 29.613 29.700 -0.018 0.000 0.772 159 E HN 0.604 nan 8.360 nan 0.000 0.479 160 E N 1.026 121.170 120.200 -0.093 0.000 2.417 160 E HA 0.037 4.387 4.350 -0.000 0.000 0.261 160 E C -0.559 175.849 176.600 -0.320 0.000 1.000 160 E CA 0.439 56.733 56.400 -0.177 0.000 0.919 160 E CB 0.574 30.252 29.700 -0.037 0.000 0.955 160 E HN 0.146 nan 8.360 nan 0.000 0.455 161 Q N 2.811 122.321 119.800 -0.482 0.000 2.275 161 Q HA 0.367 4.707 4.340 -0.000 0.000 0.266 161 Q C -1.382 174.441 176.000 -0.296 0.000 1.002 161 Q CA -0.426 55.173 55.803 -0.339 0.000 0.761 161 Q CB 1.497 30.159 28.738 -0.127 0.000 1.255 161 Q HN 0.512 nan 8.270 nan 0.000 0.446 162 Y N -0.213 120.182 120.300 0.158 0.000 2.605 162 Y HA 0.729 5.279 4.550 -0.000 0.000 0.343 162 Y C -0.284 175.706 175.900 0.149 0.000 1.036 162 Y CA -1.456 56.798 58.100 0.258 0.000 1.065 162 Y CB 1.749 40.471 38.460 0.437 0.000 1.288 162 Y HN 0.223 nan 8.280 nan 0.000 0.481 163 V N 2.034 122.259 119.914 0.518 0.000 2.555 163 V HA 0.380 4.500 4.120 -0.000 0.000 0.302 163 V C -0.948 175.612 176.094 0.777 0.000 1.038 163 V CA -0.952 61.582 62.300 0.390 0.000 0.887 163 V CB 1.625 33.601 31.823 0.255 0.000 0.991 163 V HN 0.590 nan 8.190 nan 0.000 0.434 164 F N 2.672 122.787 119.950 0.275 0.000 2.402 164 F HA 0.637 5.164 4.527 -0.000 0.000 0.355 164 F C 0.695 176.642 175.800 0.245 0.000 1.123 164 F CA -1.029 57.167 58.000 0.327 0.000 1.021 164 F CB 1.672 40.753 39.000 0.135 0.000 1.160 164 F HN 0.585 nan 8.300 nan 0.000 0.451 165 A N 3.364 126.452 122.820 0.447 0.000 2.444 165 A HA 0.135 4.455 4.320 -0.000 0.000 0.273 165 A C 0.107 177.815 177.584 0.208 0.000 1.136 165 A CA -0.251 51.960 52.037 0.290 0.000 0.799 165 A CB -0.216 18.929 19.000 0.242 0.000 1.081 165 A HN 0.828 nan 8.150 nan 0.000 0.509 166 D N 1.296 121.790 120.400 0.157 0.000 3.218 166 D HA -0.170 4.470 4.640 -0.000 0.000 0.213 166 D C 0.272 176.595 176.300 0.039 0.000 1.192 166 D CA 1.015 55.081 54.000 0.109 0.000 0.940 166 D CB -0.967 39.888 40.800 0.092 0.000 0.841 166 D HN 0.561 nan 8.370 nan 0.000 0.391 167 C N 1.913 121.217 119.300 0.007 0.000 2.760 167 C HA 0.734 5.194 4.460 -0.000 0.000 0.293 167 C C 1.563 176.554 174.990 0.001 0.000 1.383 167 C CA 0.165 59.101 59.018 -0.136 0.000 1.771 167 C CB -0.744 26.746 27.740 -0.416 0.000 2.353 167 C HN 0.658 nan 8.230 nan 0.000 0.578 168 A N -0.193 122.688 122.820 0.101 0.000 1.704 168 A HA 0.313 4.633 4.320 -0.000 0.000 0.205 168 A C 1.366 179.005 177.584 0.092 0.000 1.837 168 A CA 0.334 52.454 52.037 0.138 0.000 1.364 168 A CB -0.063 19.088 19.000 0.251 0.000 1.377 168 A HN 0.154 nan 8.150 nan 0.000 0.390 169 I N 0.621 121.238 120.570 0.079 0.000 3.233 169 I HA 0.033 4.203 4.170 -0.000 0.000 0.228 169 I C 0.776 176.921 176.117 0.046 0.000 1.039 169 I CA 0.573 61.907 61.300 0.056 0.000 1.455 169 I CB -1.558 36.471 38.000 0.049 0.000 1.311 169 I HN 0.303 nan 8.210 nan 0.000 0.437 170 N N 2.237 120.963 118.700 0.044 0.000 2.414 170 N HA -0.053 4.687 4.740 -0.000 0.000 0.268 170 N C 0.697 176.229 175.510 0.037 0.000 1.286 170 N CA 0.219 53.292 53.050 0.038 0.000 0.896 170 N CB 0.935 39.446 38.487 0.038 0.000 1.093 170 N HN 0.104 nan 8.380 nan 0.000 0.480 171 I N 3.360 123.949 120.570 0.032 0.000 2.094 171 I HA -0.104 4.066 4.170 -0.000 0.000 0.234 171 I C 1.281 177.417 176.117 0.031 0.000 1.063 171 I CA 1.270 62.587 61.300 0.030 0.000 1.328 171 I CB -0.348 37.667 38.000 0.026 0.000 1.058 171 I HN 0.659 nan 8.210 nan 0.000 0.400 172 A N 1.984 124.822 122.820 0.030 0.000 3.047 172 A HA 0.452 4.772 4.320 -0.000 0.000 0.337 172 A C -2.310 175.292 177.584 0.029 0.000 1.143 172 A CA -1.282 50.773 52.037 0.031 0.000 0.905 172 A CB -0.918 18.099 19.000 0.028 0.000 1.088 172 A HN 0.091 nan 8.150 nan 0.000 0.488 173 P HA 0.201 nan 4.420 nan 0.000 0.269 173 P C -0.804 176.509 177.300 0.022 0.000 1.209 173 P CA 0.291 63.408 63.100 0.028 0.000 0.776 173 P CB 1.065 32.786 31.700 0.035 0.000 0.876 174 D N -0.235 120.175 120.400 0.016 0.000 2.569 174 D HA 0.207 4.847 4.640 -0.000 0.000 0.266 174 D C 1.205 177.507 176.300 0.004 0.000 1.164 174 D CA -0.784 53.223 54.000 0.010 0.000 1.071 174 D CB -0.082 40.724 40.800 0.009 0.000 1.183 174 D HN 0.088 nan 8.370 nan 0.000 0.613 175 S N -0.844 114.855 115.700 -0.001 0.000 2.378 175 S HA -0.247 4.223 4.470 -0.000 0.000 0.229 175 S C 1.728 176.324 174.600 -0.006 0.000 1.052 175 S CA 1.427 59.622 58.200 -0.008 0.000 1.084 175 S CB -0.436 62.759 63.200 -0.010 0.000 0.950 175 S HN 0.490 nan 8.310 nan 0.000 0.440 176 Q N 0.909 120.708 119.800 -0.002 0.000 2.096 176 Q HA -0.127 4.213 4.340 -0.000 0.000 0.204 176 Q C 1.822 177.824 176.000 0.003 0.000 0.982 176 Q CA 1.345 57.148 55.803 -0.000 0.000 0.850 176 Q CB -0.696 28.043 28.738 0.002 0.000 0.901 176 Q HN 0.531 nan 8.270 nan 0.000 0.422 177 D N 0.051 120.455 120.400 0.007 0.000 2.084 177 D HA -0.138 4.502 4.640 -0.000 0.000 0.194 177 D C 2.042 178.350 176.300 0.015 0.000 0.990 177 D CA 0.553 54.561 54.000 0.013 0.000 0.826 177 D CB -0.151 40.660 40.800 0.018 0.000 0.971 177 D HN 0.125 nan 8.370 nan 0.000 0.453 178 L N 1.131 122.361 121.223 0.012 0.000 1.990 178 L HA -0.181 4.159 4.340 -0.000 0.000 0.213 178 L C 2.600 179.471 176.870 0.001 0.000 1.072 178 L CA 1.563 56.409 54.840 0.010 0.000 0.755 178 L CB -1.614 40.444 42.059 -0.002 0.000 0.889 178 L HN -0.024 nan 8.230 nan 0.000 0.432 179 A N -0.446 122.369 122.820 -0.009 0.000 1.948 179 A HA -0.285 4.035 4.320 -0.000 0.000 0.220 179 A C 2.348 179.929 177.584 -0.005 0.000 1.177 179 A CA 2.107 54.135 52.037 -0.015 0.000 0.636 179 A CB -0.566 18.424 19.000 -0.016 0.000 0.815 179 A HN 0.564 nan 8.150 nan 0.000 0.449 180 E N -0.244 119.958 120.200 0.004 0.000 2.046 180 E HA -0.122 4.227 4.350 -0.000 0.000 0.190 180 E C 1.882 178.494 176.600 0.020 0.000 0.982 180 E CA 1.057 57.463 56.400 0.010 0.000 0.800 180 E CB -0.241 29.466 29.700 0.012 0.000 0.756 180 E HN 0.655 nan 8.360 nan 0.000 0.449 181 I N 1.187 121.773 120.570 0.027 0.000 2.248 181 I HA -0.299 3.871 4.170 -0.000 0.000 0.248 181 I C 2.577 178.720 176.117 0.045 0.000 1.107 181 I CA 1.110 62.437 61.300 0.045 0.000 1.373 181 I CB -0.429 37.605 38.000 0.057 0.000 1.055 181 I HN 0.216 nan 8.210 nan 0.000 0.418 182 A N 0.883 123.717 122.820 0.023 0.000 1.873 182 A HA -0.153 4.167 4.320 -0.000 0.000 0.215 182 A C 2.171 179.761 177.584 0.009 0.000 1.186 182 A CA 1.468 53.510 52.037 0.008 0.000 0.616 182 A CB -0.636 18.348 19.000 -0.026 0.000 0.823 182 A HN 0.263 nan 8.150 nan 0.000 0.442 183 I N -0.249 120.325 120.570 0.006 0.000 2.179 183 I HA -0.176 3.994 4.170 -0.000 0.000 0.242 183 I C 2.367 178.497 176.117 0.023 0.000 1.088 183 I CA 1.723 63.028 61.300 0.008 0.000 1.357 183 I CB -0.412 37.590 38.000 0.004 0.000 1.051 183 I HN 0.277 nan 8.210 nan 0.000 0.409 184 E N 0.058 120.276 120.200 0.030 0.000 2.072 184 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 184 E C 2.409 179.044 176.600 0.058 0.000 0.985 184 E CA 1.312 57.736 56.400 0.040 0.000 0.801 184 E CB -0.188 29.536 29.700 0.040 0.000 0.750 184 E HN 0.315 nan 8.360 nan 0.000 0.452 185 S N -0.059 115.682 115.700 0.068 0.000 2.382 185 S HA -0.145 4.325 4.470 -0.000 0.000 0.228 185 S C 1.991 176.645 174.600 0.090 0.000 1.027 185 S CA 0.927 59.183 58.200 0.093 0.000 0.991 185 S CB -0.324 62.942 63.200 0.111 0.000 0.823 185 S HN 0.449 nan 8.310 nan 0.000 0.469 186 A N 2.315 125.173 122.820 0.062 0.000 1.933 186 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 186 A C 1.995 179.617 177.584 0.063 0.000 1.175 186 A CA 1.608 53.677 52.037 0.053 0.000 0.628 186 A CB -0.726 18.288 19.000 0.023 0.000 0.814 186 A HN 0.590 nan 8.150 nan 0.000 0.444 187 N N -0.743 117.992 118.700 0.058 0.000 2.216 187 N HA -0.116 4.624 4.740 -0.000 0.000 0.183 187 N C 1.465 177.025 175.510 0.083 0.000 1.017 187 N CA 1.752 54.836 53.050 0.057 0.000 0.861 187 N CB -0.121 38.391 38.487 0.041 0.000 0.986 187 N HN 0.384 nan 8.380 nan 0.000 0.428 188 T N 0.603 115.220 114.554 0.105 0.000 2.881 188 T HA 0.000 4.350 4.350 -0.000 0.000 0.270 188 T C 1.838 176.685 174.700 0.245 0.000 1.068 188 T CA 1.095 63.288 62.100 0.155 0.000 1.131 188 T CB -0.237 68.724 68.868 0.155 0.000 0.871 188 T HN 0.402 nan 8.240 nan 0.000 0.479 189 A N 1.482 124.422 122.820 0.200 0.000 2.066 189 A HA -0.029 4.291 4.320 -0.000 0.000 0.218 189 A C 2.257 179.975 177.584 0.224 0.000 1.157 189 A CA 0.902 53.077 52.037 0.230 0.000 0.670 189 A CB -0.217 18.875 19.000 0.153 0.000 0.804 189 A HN 0.233 nan 8.150 nan 0.000 0.453 190 K N -0.692 119.796 120.400 0.147 0.000 2.147 190 K HA -0.102 4.218 4.320 -0.000 0.000 0.205 190 K C 1.888 178.536 176.600 0.080 0.000 1.049 190 K CA 1.380 57.725 56.287 0.097 0.000 0.936 190 K CB -0.384 32.151 32.500 0.060 0.000 0.722 190 K HN 0.656 nan 8.250 nan 0.000 0.446 191 M N -0.244 119.401 119.600 0.075 0.000 2.358 191 M HA -0.097 4.383 4.480 -0.000 0.000 0.264 191 M C 0.437 176.605 176.300 -0.219 0.000 1.064 191 M CA 1.480 56.729 55.300 -0.086 0.000 1.093 191 M CB 0.130 32.636 32.600 -0.156 0.000 1.401 191 M HN -0.067 nan 8.290 nan 0.000 0.440 192 F N 0.675 120.640 119.950 0.025 0.000 2.639 192 F HA 0.170 4.697 4.527 -0.000 0.000 0.300 192 F C 0.118 175.928 175.800 0.016 0.000 1.109 192 F CA -0.478 57.532 58.000 0.016 0.000 1.335 192 F CB -0.067 38.936 39.000 0.005 0.000 1.014 192 F HN 0.115 nan 8.300 nan 0.000 0.537 193 D N 1.192 121.671 120.400 0.131 0.000 2.723 193 D HA -0.217 4.423 4.640 -0.000 0.000 0.236 193 D C -0.107 176.257 176.300 0.106 0.000 1.138 193 D CA 0.747 54.802 54.000 0.092 0.000 0.676 193 D CB -1.281 39.557 40.800 0.063 0.000 1.069 193 D HN 0.277 nan 8.370 nan 0.000 0.430 194 I N 0.184 120.833 120.570 0.132 0.000 2.412 194 I HA 0.177 4.347 4.170 -0.000 0.000 0.296 194 I C 0.793 176.966 176.117 0.094 0.000 0.987 194 I CA -0.830 60.541 61.300 0.118 0.000 1.180 194 I CB 1.640 39.725 38.000 0.142 0.000 1.340 194 I HN -0.267 nan 8.210 nan 0.000 0.455 195 E N 8.137 128.384 120.200 0.078 0.000 2.001 195 E HA 0.283 4.633 4.350 -0.000 0.000 0.279 195 E C -2.385 174.246 176.600 0.052 0.000 1.045 195 E CA -2.202 54.232 56.400 0.057 0.000 0.833 195 E CB 0.493 30.220 29.700 0.045 0.000 1.077 195 E HN 0.133 nan 8.360 nan 0.000 0.397 196 P HA -0.073 nan 4.420 nan 0.000 0.257 196 P C -0.909 176.387 177.300 -0.007 0.000 1.162 196 P CA 0.673 63.788 63.100 0.025 0.000 0.762 196 P CB 0.385 32.098 31.700 0.022 0.000 0.753 197 R N 2.624 123.103 120.500 -0.035 0.000 2.850 197 R HA 0.270 4.610 4.340 -0.000 0.000 0.266 197 R C -1.067 175.127 176.300 -0.176 0.000 1.782 197 R CA -0.658 55.390 56.100 -0.087 0.000 1.310 197 R CB 1.049 31.311 30.300 -0.064 0.000 1.337 197 R HN 0.219 nan 8.270 nan 0.000 0.546 198 V N 1.556 121.366 119.914 -0.174 0.000 2.649 198 V HA 0.570 4.690 4.120 -0.000 0.000 0.292 198 V C 0.417 176.307 176.094 -0.339 0.000 1.055 198 V CA -0.457 61.705 62.300 -0.230 0.000 1.023 198 V CB 1.513 33.246 31.823 -0.151 0.000 0.992 198 V HN 0.712 nan 8.190 nan 0.000 0.480 199 A N 6.254 128.823 122.820 -0.418 0.000 2.357 199 A HA 0.749 5.069 4.320 -0.000 0.000 0.295 199 A C -0.517 176.850 177.584 -0.361 0.000 1.121 199 A CA -0.696 51.041 52.037 -0.500 0.000 0.742 199 A CB 1.099 19.788 19.000 -0.518 0.000 1.181 199 A HN 0.671 nan 8.150 nan 0.000 0.454 200 M N 4.183 123.571 119.600 -0.353 0.000 2.193 200 M HA 0.262 4.742 4.480 -0.000 0.000 0.342 200 M C -0.388 175.801 176.300 -0.184 0.000 1.413 200 M CA 0.297 55.463 55.300 -0.224 0.000 1.191 200 M CB -0.518 31.968 32.600 -0.190 0.000 1.633 200 M HN 0.541 nan 8.290 nan 0.000 0.458 201 L N 1.518 122.632 121.223 -0.181 0.000 2.453 201 L HA 0.562 4.902 4.340 -0.000 0.000 0.261 201 L C 0.823 177.613 176.870 -0.132 0.000 1.179 201 L CA -0.050 54.699 54.840 -0.153 0.000 0.813 201 L CB 1.126 43.001 42.059 -0.306 0.000 1.110 201 L HN 0.824 nan 8.230 nan 0.000 0.466 202 S N -0.342 115.295 115.700 -0.104 0.000 2.714 202 S HA 0.411 4.881 4.470 -0.000 0.000 0.280 202 S C -0.571 173.973 174.600 -0.094 0.000 1.200 202 S CA -0.567 57.520 58.200 -0.188 0.000 0.900 202 S CB 0.789 63.796 63.200 -0.322 0.000 1.235 202 S HN 0.438 nan 8.310 nan 0.000 0.512 203 F N 1.939 121.897 119.950 0.013 0.000 2.639 203 F HA 0.704 5.230 4.527 -0.000 0.000 0.300 203 F C 0.238 176.045 175.800 0.012 0.000 1.109 203 F CA -0.100 57.907 58.000 0.012 0.000 1.335 203 F CB -0.361 38.644 39.000 0.007 0.000 1.014 203 F HN 0.482 nan 8.300 nan 0.000 0.537 204 S N -1.027 114.692 115.700 0.032 0.000 2.570 204 S HA 0.691 5.161 4.470 -0.000 0.000 0.270 204 S C -0.874 173.724 174.600 -0.004 0.000 1.149 204 S CA -0.545 57.691 58.200 0.060 0.000 0.837 204 S CB 1.678 64.917 63.200 0.065 0.000 1.124 204 S HN 0.069 nan 8.310 nan 0.000 0.465 205 T N 2.589 117.137 114.554 -0.010 0.000 2.770 205 T HA 0.474 4.824 4.350 -0.000 0.000 0.283 205 T C -0.488 174.196 174.700 -0.027 0.000 0.988 205 T CA -0.872 61.201 62.100 -0.044 0.000 0.957 205 T CB 0.945 69.711 68.868 -0.171 0.000 0.930 205 T HN 0.768 nan 8.240 nan 0.000 0.443 206 K N 2.260 122.680 120.400 0.032 0.000 3.491 206 K HA -0.282 4.038 4.320 -0.000 0.000 0.271 206 K C 1.141 177.745 176.600 0.007 0.000 0.852 206 K CA 0.794 57.103 56.287 0.037 0.000 0.651 206 K CB -1.566 30.965 32.500 0.052 0.000 1.568 206 K HN 1.157 nan 8.250 nan 0.000 0.452 207 G N -1.740 107.062 108.800 0.003 0.000 2.545 207 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.195 207 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.195 207 G C 0.994 175.903 174.900 0.015 0.000 1.009 207 G CA 0.123 45.226 45.100 0.006 0.000 0.703 207 G HN 0.264 nan 8.290 nan 0.000 0.479 208 S N 0.500 116.209 115.700 0.015 0.000 2.412 208 S HA 0.028 4.498 4.470 -0.000 0.000 0.246 208 S C 1.410 176.047 174.600 0.061 0.000 1.073 208 S CA 2.357 60.577 58.200 0.034 0.000 1.186 208 S CB -0.293 62.934 63.200 0.044 0.000 1.084 208 S HN 1.929 nan 8.310 nan 0.000 0.434 209 A N 0.258 123.137 122.820 0.097 0.000 2.374 209 A HA 0.705 5.025 4.320 -0.000 0.000 0.317 209 A C -0.425 177.224 177.584 0.108 0.000 1.094 209 A CA -0.617 51.505 52.037 0.141 0.000 0.765 209 A CB 1.253 20.432 19.000 0.298 0.000 1.268 209 A HN 0.138 nan 8.150 nan 0.000 0.438 210 K N 1.679 122.136 120.400 0.095 0.000 2.572 210 K HA 0.511 4.831 4.320 -0.000 0.000 0.244 210 K C -0.727 175.921 176.600 0.080 0.000 0.965 210 K CA -0.026 56.298 56.287 0.063 0.000 0.943 210 K CB 1.456 33.978 32.500 0.037 0.000 1.154 210 K HN 0.964 nan 8.250 nan 0.000 0.447 211 S N 0.774 116.531 115.700 0.095 0.000 2.851 211 S HA 0.367 4.837 4.470 -0.000 0.000 0.313 211 S C 0.487 175.127 174.600 0.066 0.000 1.163 211 S CA -0.745 57.519 58.200 0.106 0.000 0.850 211 S CB 1.113 64.432 63.200 0.198 0.000 1.245 211 S HN 0.367 nan 8.310 nan 0.000 0.558 212 D N 0.881 121.321 120.400 0.068 0.000 2.097 212 D HA -0.043 4.597 4.640 -0.000 0.000 0.197 212 D C 1.581 177.896 176.300 0.026 0.000 0.984 212 D CA 1.435 55.459 54.000 0.040 0.000 0.826 212 D CB -0.355 40.470 40.800 0.042 0.000 0.973 212 D HN 0.603 nan 8.370 nan 0.000 0.460 213 E N 0.127 120.363 120.200 0.059 0.000 2.130 213 E HA -0.163 4.187 4.350 -0.000 0.000 0.196 213 E C 2.213 178.732 176.600 -0.135 0.000 0.998 213 E CA 1.855 58.263 56.400 0.014 0.000 0.806 213 E CB -0.404 29.389 29.700 0.155 0.000 0.738 213 E HN 0.427 nan 8.360 nan 0.000 0.459 214 T N -1.692 112.756 114.554 -0.176 0.000 2.896 214 T HA -0.051 4.299 4.350 -0.000 0.000 0.263 214 T C 1.811 176.441 174.700 -0.118 0.000 1.050 214 T CA 0.954 62.908 62.100 -0.243 0.000 1.140 214 T CB -0.100 68.638 68.868 -0.217 0.000 0.877 214 T HN -0.101 nan 8.240 nan 0.000 0.457 215 E N 1.512 121.676 120.200 -0.060 0.000 2.150 215 E HA -0.001 4.349 4.350 -0.000 0.000 0.193 215 E C 2.119 178.697 176.600 -0.037 0.000 0.985 215 E CA 0.867 57.245 56.400 -0.036 0.000 0.814 215 E CB -0.290 29.402 29.700 -0.014 0.000 0.752 215 E HN 0.681 nan 8.360 nan 0.000 0.466 216 K N 0.031 120.408 120.400 -0.038 0.000 2.020 216 K HA -0.166 4.154 4.320 -0.000 0.000 0.212 216 K C 1.858 178.433 176.600 -0.042 0.000 1.050 216 K CA 1.784 58.052 56.287 -0.030 0.000 0.929 216 K CB -0.154 32.332 32.500 -0.023 0.000 0.714 216 K HN 0.040 nan 8.250 nan 0.000 0.443 217 V N 1.199 121.073 119.914 -0.066 0.000 2.379 217 V HA -0.186 3.934 4.120 -0.000 0.000 0.245 217 V C 2.510 178.564 176.094 -0.068 0.000 1.044 217 V CA 1.793 64.049 62.300 -0.074 0.000 1.036 217 V CB -0.672 31.087 31.823 -0.106 0.000 0.664 217 V HN 0.530 nan 8.190 nan 0.000 0.453 218 A N 0.112 122.894 122.820 -0.063 0.000 1.883 218 A HA -0.285 4.035 4.320 -0.000 0.000 0.217 218 A C 2.001 179.561 177.584 -0.040 0.000 1.186 218 A CA 2.225 54.233 52.037 -0.047 0.000 0.624 218 A CB -0.684 18.294 19.000 -0.037 0.000 0.822 218 A HN 0.532 nan 8.150 nan 0.000 0.444 219 D N -0.064 120.316 120.400 -0.034 0.000 2.117 219 D HA -0.047 4.593 4.640 -0.000 0.000 0.197 219 D C 2.250 178.532 176.300 -0.030 0.000 0.987 219 D CA 1.476 55.460 54.000 -0.026 0.000 0.829 219 D CB -0.504 40.284 40.800 -0.020 0.000 0.961 219 D HN 0.424 nan 8.370 nan 0.000 0.460 220 A N 0.629 123.428 122.820 -0.035 0.000 1.948 220 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 220 A C 2.505 180.062 177.584 -0.046 0.000 1.177 220 A CA 1.467 53.483 52.037 -0.036 0.000 0.636 220 A CB -0.718 18.258 19.000 -0.040 0.000 0.815 220 A HN 0.176 nan 8.150 nan 0.000 0.449 221 V N 0.193 120.072 119.914 -0.058 0.000 2.427 221 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 221 V C 2.492 178.555 176.094 -0.051 0.000 1.051 221 V CA 1.991 64.249 62.300 -0.070 0.000 1.048 221 V CB -0.628 31.144 31.823 -0.084 0.000 0.666 221 V HN 0.424 nan 8.190 nan 0.000 0.456 222 K N 0.289 120.666 120.400 -0.039 0.000 1.978 222 K HA -0.120 4.200 4.320 -0.000 0.000 0.214 222 K C 2.160 178.744 176.600 -0.026 0.000 1.049 222 K CA 1.615 57.885 56.287 -0.029 0.000 0.939 222 K CB -0.684 31.803 32.500 -0.022 0.000 0.721 222 K HN 0.329 nan 8.250 nan 0.000 0.441 223 I N 1.301 121.857 120.570 -0.024 0.000 2.113 223 I HA -0.308 3.862 4.170 -0.000 0.000 0.242 223 I C 2.540 178.645 176.117 -0.021 0.000 1.064 223 I CA 1.800 63.089 61.300 -0.019 0.000 1.320 223 I CB -1.613 36.377 38.000 -0.017 0.000 1.028 223 I HN 0.085 nan 8.210 nan 0.000 0.406 224 A N 0.905 123.708 122.820 -0.028 0.000 1.865 224 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 224 A C 2.421 179.986 177.584 -0.031 0.000 1.191 224 A CA 1.889 53.908 52.037 -0.031 0.000 0.623 224 A CB -0.635 18.339 19.000 -0.043 0.000 0.826 224 A HN 0.390 nan 8.150 nan 0.000 0.444 225 K N -0.876 119.502 120.400 -0.037 0.000 2.097 225 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 225 K C 2.169 178.755 176.600 -0.024 0.000 1.049 225 K CA 1.281 57.547 56.287 -0.034 0.000 0.933 225 K CB -0.067 32.410 32.500 -0.038 0.000 0.717 225 K HN 0.479 nan 8.250 nan 0.000 0.442 226 E N 1.092 121.279 120.200 -0.021 0.000 2.046 226 E HA -0.161 4.189 4.350 -0.000 0.000 0.190 226 E C 1.945 178.537 176.600 -0.013 0.000 0.982 226 E CA 1.101 57.492 56.400 -0.015 0.000 0.800 226 E CB 0.163 29.855 29.700 -0.013 0.000 0.756 226 E HN 0.017 nan 8.360 nan 0.000 0.449 227 K N 0.164 120.556 120.400 -0.013 0.000 2.148 227 K HA -0.039 4.281 4.320 -0.000 0.000 0.204 227 K C 0.106 176.700 176.600 -0.010 0.000 1.050 227 K CA 0.977 57.258 56.287 -0.010 0.000 0.942 227 K CB 0.129 32.624 32.500 -0.009 0.000 0.724 227 K HN 0.049 nan 8.250 nan 0.000 0.446 228 A N 1.055 123.867 122.820 -0.014 0.000 3.216 228 A HA 0.353 4.673 4.320 -0.000 0.000 0.321 228 A C -2.251 175.323 177.584 -0.017 0.000 1.042 228 A CA -1.088 50.941 52.037 -0.013 0.000 0.838 228 A CB 0.933 19.926 19.000 -0.012 0.000 1.136 228 A HN -0.066 nan 8.150 nan 0.000 0.483 229 P HA -0.281 nan 4.420 nan 0.000 0.216 229 P C 1.124 178.414 177.300 -0.017 0.000 1.167 229 P CA 2.243 65.334 63.100 -0.016 0.000 0.914 229 P CB 0.273 31.966 31.700 -0.012 0.000 0.793 230 E N -0.514 119.678 120.200 -0.013 0.000 2.204 230 E HA -0.094 4.256 4.350 -0.000 0.000 0.195 230 E C 1.056 177.647 176.600 -0.015 0.000 0.990 230 E CA 0.345 56.738 56.400 -0.012 0.000 0.821 230 E CB -1.308 28.388 29.700 -0.007 0.000 0.750 230 E HN 0.189 nan 8.360 nan 0.000 0.477 231 L N 2.652 123.864 121.223 -0.018 0.000 2.513 231 L HA 0.059 4.399 4.340 -0.000 0.000 0.272 231 L C -0.667 176.180 176.870 -0.038 0.000 1.187 231 L CA 0.683 55.509 54.840 -0.024 0.000 0.895 231 L CB 0.274 42.319 42.059 -0.024 0.000 1.147 231 L HN 0.049 nan 8.230 nan 0.000 0.483 232 T N 7.657 122.187 114.554 -0.040 0.000 2.775 232 T HA 0.412 4.762 4.350 -0.000 0.000 0.287 232 T C -0.107 174.540 174.700 -0.089 0.000 0.909 232 T CA -0.230 61.838 62.100 -0.055 0.000 1.081 232 T CB -0.276 68.566 68.868 -0.044 0.000 0.891 232 T HN 0.477 nan 8.240 nan 0.000 0.544 233 L N 1.300 122.457 121.223 -0.109 0.000 2.565 233 L HA 0.752 5.092 4.340 -0.000 0.000 0.261 233 L C -1.717 175.037 176.870 -0.193 0.000 0.932 233 L CA -0.680 54.059 54.840 -0.170 0.000 0.878 233 L CB 2.181 44.150 42.059 -0.150 0.000 1.333 233 L HN 0.252 nan 8.230 nan 0.000 0.409 234 D N 1.480 121.693 120.400 -0.311 0.000 2.423 234 D HA 0.841 5.481 4.640 -0.000 0.000 0.235 234 D C -0.870 175.109 176.300 -0.535 0.000 1.011 234 D CA 0.050 53.859 54.000 -0.318 0.000 0.963 234 D CB 2.861 43.528 40.800 -0.221 0.000 1.349 234 D HN 1.028 nan 8.370 nan 0.000 0.508 235 G N 0.020 108.610 108.800 -0.350 0.000 2.642 235 G HA2 0.501 4.461 3.960 -0.000 0.000 0.293 235 G HA3 0.501 4.461 3.960 -0.000 0.000 0.293 235 G C -0.855 174.001 174.900 -0.073 0.000 1.341 235 G CA -0.513 44.394 45.100 -0.321 0.000 0.916 235 G HN 0.557 nan 8.290 nan 0.000 0.474 236 E N -0.129 120.039 120.200 -0.053 0.000 2.432 236 E HA -0.162 4.188 4.350 -0.000 0.000 0.212 236 E C -1.397 175.388 176.600 0.307 0.000 1.268 236 E CA -0.041 56.388 56.400 0.048 0.000 0.692 236 E CB -1.268 28.440 29.700 0.012 0.000 1.169 236 E HN 0.401 nan 8.360 nan 0.000 0.411 237 F N 0.463 120.351 119.950 -0.103 0.000 2.541 237 F HA 0.458 4.985 4.527 -0.000 0.000 0.331 237 F C 1.207 176.969 175.800 -0.064 0.000 1.057 237 F CA -1.186 56.766 58.000 -0.080 0.000 0.975 237 F CB 1.616 40.563 39.000 -0.088 0.000 1.246 237 F HN 0.122 nan 8.300 nan 0.000 0.484 238 Q N 0.429 120.297 119.800 0.115 0.000 2.204 238 Q HA 0.187 4.527 4.340 -0.000 0.000 0.254 238 Q C 0.395 176.475 176.000 0.132 0.000 0.981 238 Q CA -0.804 55.057 55.803 0.096 0.000 0.897 238 Q CB 1.531 30.306 28.738 0.063 0.000 1.273 238 Q HN 0.645 nan 8.270 nan 0.000 0.464 239 F N 1.599 121.545 119.950 -0.006 0.000 2.154 239 F HA -0.296 4.231 4.527 0.000 0.000 0.301 239 F C 1.308 177.163 175.800 0.093 0.000 1.087 239 F CA 1.856 59.854 58.000 -0.003 0.000 1.274 239 F CB 0.043 38.973 39.000 -0.117 0.000 1.009 239 F HN 0.675 nan 8.300 nan 0.000 0.485 240 D N 0.444 120.882 120.400 0.064 0.000 2.182 240 D HA -0.297 4.343 4.640 -0.000 0.000 0.193 240 D C 2.374 178.639 176.300 -0.058 0.000 0.999 240 D CA 1.936 55.945 54.000 0.016 0.000 0.850 240 D CB -1.016 39.791 40.800 0.012 0.000 0.994 240 D HN 0.338 nan 8.370 nan 0.000 0.450 241 A N 1.085 123.840 122.820 -0.109 0.000 1.997 241 A HA -0.161 4.159 4.320 -0.000 0.000 0.221 241 A C 2.282 179.813 177.584 -0.089 0.000 1.172 241 A CA 2.830 54.730 52.037 -0.230 0.000 0.645 241 A CB -0.656 18.015 19.000 -0.549 0.000 0.813 241 A HN 0.332 nan 8.150 nan 0.000 0.454 242 A N -2.517 120.347 122.820 0.074 0.000 1.975 242 A HA 0.236 4.556 4.320 -0.000 0.000 0.215 242 A C 1.890 179.514 177.584 0.068 0.000 1.170 242 A CA 1.346 53.495 52.037 0.187 0.000 0.656 242 A CB -0.376 18.723 19.000 0.166 0.000 0.821 242 A HN 0.569 nan 8.150 nan 0.000 0.449 243 F N -0.607 119.169 119.950 -0.290 0.000 2.437 243 F HA 0.271 4.798 4.527 0.000 0.000 0.288 243 F C 0.702 176.427 175.800 -0.126 0.000 1.085 243 F CA 0.632 58.457 58.000 -0.291 0.000 1.430 243 F CB 0.676 39.246 39.000 -0.717 0.000 1.120 243 F HN 0.014 nan 8.300 nan 0.000 0.556 244 V N 1.335 121.175 119.914 -0.123 0.000 2.378 244 V HA 0.408 4.528 4.120 -0.000 0.000 0.288 244 V C -1.959 174.075 176.094 -0.100 0.000 1.016 244 V CA -2.066 60.145 62.300 -0.148 0.000 0.840 244 V CB 1.651 33.441 31.823 -0.055 0.000 0.994 244 V HN -0.074 nan 8.190 nan 0.000 0.431 245 P HA -0.142 nan 4.420 nan 0.000 0.217 245 P C 1.852 179.116 177.300 -0.061 0.000 1.151 245 P CA 2.160 65.217 63.100 -0.071 0.000 0.849 245 P CB 0.249 31.910 31.700 -0.064 0.000 0.787 246 S N -0.619 115.049 115.700 -0.053 0.000 2.359 246 S HA -0.143 4.327 4.470 -0.000 0.000 0.223 246 S C 1.967 176.536 174.600 -0.052 0.000 1.039 246 S CA 1.701 59.876 58.200 -0.042 0.000 1.042 246 S CB -1.429 61.753 63.200 -0.030 0.000 0.915 246 S HN -0.001 nan 8.310 nan 0.000 0.439 247 V N 2.020 121.899 119.914 -0.058 0.000 2.626 247 V HA -0.124 3.996 4.120 -0.000 0.000 0.252 247 V C 2.556 178.578 176.094 -0.120 0.000 1.067 247 V CA 1.320 63.575 62.300 -0.075 0.000 1.081 247 V CB -1.418 30.366 31.823 -0.065 0.000 0.686 247 V HN 0.530 nan 8.190 nan 0.000 0.468 248 A N 1.463 124.210 122.820 -0.121 0.000 1.845 248 A HA -0.253 4.067 4.320 -0.000 0.000 0.215 248 A C 2.279 179.785 177.584 -0.130 0.000 1.195 248 A CA 1.834 53.777 52.037 -0.157 0.000 0.616 248 A CB -0.553 18.390 19.000 -0.096 0.000 0.832 248 A HN 0.743 nan 8.150 nan 0.000 0.443 249 E N -1.068 119.083 120.200 -0.082 0.000 2.265 249 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 249 E C 1.842 178.402 176.600 -0.066 0.000 0.996 249 E CA 1.146 57.509 56.400 -0.062 0.000 0.832 249 E CB -0.079 29.595 29.700 -0.043 0.000 0.756 249 E HN 0.352 nan 8.360 nan 0.000 0.491 250 K N 1.347 121.703 120.400 -0.074 0.000 2.019 250 K HA -0.004 4.316 4.320 -0.000 0.000 0.209 250 K C 2.047 178.597 176.600 -0.083 0.000 1.032 250 K CA 1.069 57.317 56.287 -0.065 0.000 0.947 250 K CB -0.212 32.255 32.500 -0.056 0.000 0.757 250 K HN -0.074 nan 8.250 nan 0.000 0.444 251 K N 0.124 120.456 120.400 -0.113 0.000 2.160 251 K HA -0.087 4.233 4.320 -0.000 0.000 0.206 251 K C -0.046 176.455 176.600 -0.164 0.000 1.047 251 K CA 1.291 57.493 56.287 -0.141 0.000 0.930 251 K CB 0.049 32.434 32.500 -0.191 0.000 0.720 251 K HN 0.296 nan 8.250 nan 0.000 0.450 252 A N 0.326 123.034 122.820 -0.186 0.000 2.517 252 A HA 0.257 4.577 4.320 -0.000 0.000 0.300 252 A C -2.800 174.722 177.584 -0.103 0.000 1.225 252 A CA -1.185 50.758 52.037 -0.156 0.000 0.883 252 A CB 0.380 19.243 19.000 -0.228 0.000 1.459 252 A HN -0.068 nan 8.150 nan 0.000 0.437 253 P HA 0.497 nan 4.420 nan 0.000 0.297 253 P C -0.170 177.126 177.300 -0.008 0.000 1.303 253 P CA 0.500 63.580 63.100 -0.032 0.000 0.753 253 P CB 0.581 32.263 31.700 -0.030 0.000 1.281 254 D N -3.721 116.679 120.400 0.000 0.000 2.880 254 D HA -0.161 4.479 4.640 -0.000 0.000 0.198 254 D C 0.256 176.571 176.300 0.024 0.000 1.059 254 D CA 1.758 55.763 54.000 0.009 0.000 1.019 254 D CB -1.810 38.993 40.800 0.005 0.000 1.112 254 D HN 0.393 nan 8.370 nan 0.000 0.424 255 S N -0.628 115.100 115.700 0.046 0.000 2.586 255 S HA 0.253 4.723 4.470 -0.000 0.000 0.274 255 S C 1.264 175.905 174.600 0.069 0.000 1.281 255 S CA -0.404 57.850 58.200 0.090 0.000 1.035 255 S CB 1.444 64.774 63.200 0.218 0.000 0.962 255 S HN 0.181 nan 8.310 nan 0.000 0.512 256 E N 2.567 122.791 120.200 0.040 0.000 2.049 256 E HA -0.124 4.226 4.350 -0.000 0.000 0.198 256 E C 0.083 176.695 176.600 0.020 0.000 1.007 256 E CA 1.124 57.529 56.400 0.010 0.000 0.809 256 E CB -0.134 29.551 29.700 -0.025 0.000 0.749 256 E HN 0.667 nan 8.360 nan 0.000 0.450 257 I N 1.919 122.512 120.570 0.038 0.000 2.587 257 I HA -0.064 4.106 4.170 -0.000 0.000 0.284 257 I C 0.430 176.617 176.117 0.118 0.000 1.134 257 I CA 0.705 62.045 61.300 0.066 0.000 1.410 257 I CB 0.427 38.471 38.000 0.074 0.000 1.392 257 I HN -0.057 nan 8.210 nan 0.000 0.545 258 K N 5.617 126.046 120.400 0.048 0.000 3.082 258 K HA 0.255 4.575 4.320 -0.000 0.000 0.203 258 K C 0.727 177.325 176.600 -0.004 0.000 1.177 258 K CA -0.114 56.185 56.287 0.020 0.000 1.041 258 K CB 0.925 33.425 32.500 0.001 0.000 1.312 258 K HN 0.985 nan 8.250 nan 0.000 0.526 259 G N 2.805 111.612 108.800 0.012 0.000 2.203 259 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.263 259 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.263 259 G C -0.120 174.742 174.900 -0.064 0.000 1.012 259 G CA 0.799 45.879 45.100 -0.034 0.000 0.749 259 G HN 0.667 nan 8.290 nan 0.000 0.512 260 D N -0.868 119.513 120.400 -0.032 0.000 2.980 260 D HA 0.578 5.218 4.640 -0.000 0.000 0.333 260 D C 0.659 176.940 176.300 -0.032 0.000 1.356 260 D CA 0.129 54.116 54.000 -0.021 0.000 0.847 260 D CB 0.167 40.963 40.800 -0.007 0.000 1.122 260 D HN 0.755 nan 8.370 nan 0.000 0.475 261 A N 0.995 123.753 122.820 -0.103 0.000 2.354 261 A HA 0.448 4.768 4.320 -0.000 0.000 0.269 261 A C 0.813 178.215 177.584 -0.304 0.000 1.109 261 A CA -0.630 51.197 52.037 -0.350 0.000 0.800 261 A CB 0.140 18.705 19.000 -0.726 0.000 1.045 261 A HN 0.541 nan 8.150 nan 0.000 0.489 262 N N 0.391 118.968 118.700 -0.206 0.000 2.194 262 N HA 0.304 5.044 4.740 -0.000 0.000 0.231 262 N C -1.173 174.455 175.510 0.196 0.000 1.247 262 N CA -0.254 52.926 53.050 0.216 0.000 0.884 262 N CB 1.025 39.705 38.487 0.321 0.000 1.146 262 N HN 0.223 nan 8.380 nan 0.000 0.516 263 V N 1.702 121.501 119.914 -0.192 0.000 2.559 263 V HA 0.369 4.489 4.120 -0.000 0.000 0.289 263 V C -1.609 174.328 176.094 -0.262 0.000 1.036 263 V CA -0.603 61.700 62.300 0.005 0.000 0.887 263 V CB 0.783 32.606 31.823 0.000 0.000 1.022 263 V HN 0.108 nan 8.190 nan 0.000 0.442 264 F N 3.809 123.825 119.950 0.110 0.000 2.332 264 F HA 0.528 5.055 4.527 -0.000 0.000 0.368 264 F C 0.257 176.012 175.800 -0.074 0.000 1.110 264 F CA -0.955 56.980 58.000 -0.109 0.000 1.087 264 F CB 1.645 40.442 39.000 -0.338 0.000 1.235 264 F HN 0.186 nan 8.300 nan 0.000 0.470 265 V N 5.031 124.948 119.914 0.004 0.000 2.389 265 V HA 0.157 4.277 4.120 -0.000 0.000 0.264 265 V C 0.059 176.146 176.094 -0.013 0.000 1.049 265 V CA -0.522 61.820 62.300 0.070 0.000 0.932 265 V CB -0.293 31.533 31.823 0.005 0.000 1.011 265 V HN 0.380 nan 8.190 nan 0.000 0.475 266 F N 7.520 127.450 119.950 -0.034 0.000 2.389 266 F HA 0.351 4.878 4.527 0.000 0.000 0.337 266 F C -0.562 175.222 175.800 -0.028 0.000 1.112 266 F CA -1.981 55.990 58.000 -0.049 0.000 1.192 266 F CB 0.643 39.599 39.000 -0.074 0.000 1.185 266 F HN 0.341 nan 8.300 nan 0.000 0.552 267 P HA -0.028 nan 4.420 nan 0.000 0.225 267 P C -0.273 177.074 177.300 0.078 0.000 1.156 267 P CA 0.825 63.959 63.100 0.056 0.000 0.787 267 P CB 0.477 32.183 31.700 0.009 0.000 0.802 268 S N -1.938 113.830 115.700 0.114 0.000 2.596 268 S HA 0.270 4.740 4.470 -0.000 0.000 0.270 268 S C 0.382 175.024 174.600 0.070 0.000 1.155 268 S CA -0.788 57.460 58.200 0.081 0.000 0.827 268 S CB 0.993 64.234 63.200 0.069 0.000 1.130 268 S HN -0.105 nan 8.310 nan 0.000 0.467 269 L N 1.420 122.667 121.223 0.041 0.000 2.191 269 L HA 0.089 4.429 4.340 -0.000 0.000 0.212 269 L C 2.236 179.100 176.870 -0.010 0.000 1.103 269 L CA 1.922 56.769 54.840 0.012 0.000 0.769 269 L CB -0.919 41.151 42.059 0.018 0.000 0.908 269 L HN 0.890 nan 8.230 nan 0.000 0.438 270 E N -0.451 119.755 120.200 0.010 0.000 2.072 270 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 270 E C 2.169 178.763 176.600 -0.010 0.000 0.985 270 E CA 1.134 57.532 56.400 -0.002 0.000 0.801 270 E CB -0.279 29.430 29.700 0.014 0.000 0.750 270 E HN 0.666 nan 8.360 nan 0.000 0.452 271 A N 1.316 124.163 122.820 0.045 0.000 1.873 271 A HA -0.060 4.260 4.320 -0.000 0.000 0.215 271 A C 2.461 180.032 177.584 -0.023 0.000 1.186 271 A CA 1.625 53.731 52.037 0.115 0.000 0.616 271 A CB -1.185 17.970 19.000 0.259 0.000 0.823 271 A HN 0.346 nan 8.150 nan 0.000 0.442 272 G N -0.044 108.649 108.800 -0.178 0.000 2.446 272 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.217 272 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.217 272 G C 1.615 176.184 174.900 -0.551 0.000 1.168 272 G CA 1.170 45.803 45.100 -0.780 0.000 0.771 272 G HN 0.578 nan 8.290 nan 0.000 0.551 273 N N 0.565 119.110 118.700 -0.260 0.000 2.080 273 N HA -0.053 4.687 4.740 -0.000 0.000 0.189 273 N C 2.420 177.744 175.510 -0.309 0.000 1.036 273 N CA 1.162 54.101 53.050 -0.185 0.000 0.846 273 N CB -0.155 38.276 38.487 -0.094 0.000 1.015 273 N HN 0.352 nan 8.380 nan 0.000 0.423 274 I N 0.819 121.247 120.570 -0.237 0.000 2.361 274 I HA -0.153 4.017 4.170 -0.000 0.000 0.251 274 I C 2.481 178.437 176.117 -0.269 0.000 1.133 274 I CA 0.930 62.090 61.300 -0.233 0.000 1.413 274 I CB -0.686 37.233 38.000 -0.136 0.000 1.073 274 I HN 0.189 nan 8.210 nan 0.000 0.424 275 G N 1.537 110.173 108.800 -0.274 0.000 2.552 275 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.216 275 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.216 275 G C 1.589 176.397 174.900 -0.154 0.000 1.240 275 G CA 1.220 46.189 45.100 -0.218 0.000 0.796 275 G HN 0.528 nan 8.290 nan 0.000 0.568 276 Y N 1.376 121.533 120.300 -0.238 0.000 2.207 276 Y HA -0.011 4.539 4.550 -0.000 0.000 0.287 276 Y C 2.545 178.321 175.900 -0.207 0.000 1.156 276 Y CA 1.918 59.910 58.100 -0.180 0.000 1.182 276 Y CB -0.346 37.837 38.460 -0.463 0.000 0.979 276 Y HN 0.168 nan 8.280 nan 0.000 0.521 277 K N 0.578 120.376 120.400 -1.003 0.000 2.057 277 K HA -0.066 4.254 4.320 -0.000 0.000 0.206 277 K C 2.118 178.516 176.600 -0.336 0.000 1.050 277 K CA 1.789 57.609 56.287 -0.777 0.000 0.935 277 K CB -0.245 31.802 32.500 -0.755 0.000 0.715 277 K HN 0.408 nan 8.250 nan 0.000 0.439 278 I N 0.970 121.381 120.570 -0.264 0.000 2.315 278 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 278 I C 2.446 178.491 176.117 -0.120 0.000 1.117 278 I CA 0.858 62.060 61.300 -0.163 0.000 1.404 278 I CB -0.259 37.648 38.000 -0.155 0.000 1.071 278 I HN 0.141 nan 8.210 nan 0.000 0.419 279 A N 0.083 122.821 122.820 -0.136 0.000 1.933 279 A HA -0.281 4.039 4.320 -0.000 0.000 0.218 279 A C 2.272 179.858 177.584 0.004 0.000 1.175 279 A CA 1.913 53.870 52.037 -0.133 0.000 0.628 279 A CB -0.627 18.229 19.000 -0.240 0.000 0.814 279 A HN 0.543 nan 8.150 nan 0.000 0.444 280 Q N -1.007 118.792 119.800 -0.003 0.000 1.946 280 Q HA -0.188 4.152 4.340 -0.000 0.000 0.199 280 Q C 2.235 178.270 176.000 0.058 0.000 0.979 280 Q CA 1.494 57.346 55.803 0.081 0.000 0.834 280 Q CB -0.145 28.639 28.738 0.078 0.000 0.899 280 Q HN 0.410 nan 8.270 nan 0.000 0.431 281 R N 0.169 120.665 120.500 -0.006 0.000 2.092 281 R HA 0.023 4.363 4.340 -0.000 0.000 0.231 281 R C 2.162 178.468 176.300 0.010 0.000 1.119 281 R CA 1.247 57.344 56.100 -0.004 0.000 0.970 281 R CB -0.324 29.954 30.300 -0.037 0.000 0.864 281 R HN 0.364 nan 8.270 nan 0.000 0.440 282 L N -2.008 119.218 121.223 0.005 0.000 2.200 282 L HA 0.163 4.503 4.340 -0.000 0.000 0.200 282 L C 2.056 178.967 176.870 0.068 0.000 1.072 282 L CA 1.164 56.016 54.840 0.020 0.000 0.787 282 L CB -0.549 41.507 42.059 -0.005 0.000 0.957 282 L HN 0.326 nan 8.230 nan 0.000 0.459 283 G N -0.903 107.968 108.800 0.118 0.000 2.744 283 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.211 283 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.211 283 G C 0.490 175.554 174.900 0.275 0.000 1.143 283 G CA -0.086 45.168 45.100 0.257 0.000 0.788 283 G HN 0.495 nan 8.290 nan 0.000 0.534 284 N N -0.911 117.892 118.700 0.171 0.000 2.740 284 N HA -0.149 4.591 4.740 -0.000 0.000 0.248 284 N C -0.762 174.772 175.510 0.040 0.000 1.062 284 N CA 0.786 53.884 53.050 0.080 0.000 0.704 284 N CB -1.553 36.942 38.487 0.013 0.000 0.968 284 N HN 0.301 nan 8.380 nan 0.000 0.547 285 F N 1.167 121.116 119.950 -0.003 0.000 2.397 285 F HA 0.264 4.790 4.527 -0.000 0.000 0.331 285 F C 1.334 177.127 175.800 -0.012 0.000 1.090 285 F CA -0.576 57.415 58.000 -0.016 0.000 1.065 285 F CB 0.901 39.879 39.000 -0.037 0.000 1.184 285 F HN -0.105 nan 8.300 nan 0.000 0.499 286 E N 1.879 122.149 120.200 0.116 0.000 2.259 286 E HA 0.506 4.856 4.350 -0.000 0.000 0.281 286 E C -0.828 175.837 176.600 0.107 0.000 1.037 286 E CA -0.488 55.961 56.400 0.081 0.000 0.854 286 E CB 1.054 30.764 29.700 0.017 0.000 1.051 286 E HN 0.551 nan 8.360 nan 0.000 0.409 287 A N 3.489 126.389 122.820 0.134 0.000 2.291 287 A HA 0.355 4.675 4.320 -0.000 0.000 0.311 287 A C -0.464 177.193 177.584 0.121 0.000 1.224 287 A CA -0.657 51.474 52.037 0.156 0.000 0.821 287 A CB 0.948 20.136 19.000 0.313 0.000 1.172 287 A HN 0.438 nan 8.150 nan 0.000 0.494 288 V N 3.371 123.298 119.914 0.021 0.000 2.432 288 V HA 0.420 4.540 4.120 -0.000 0.000 0.271 288 V C 1.462 177.371 176.094 -0.310 0.000 1.046 288 V CA 0.432 62.710 62.300 -0.036 0.000 0.945 288 V CB 0.867 32.686 31.823 -0.007 0.000 0.992 288 V HN 1.166 nan 8.190 nan 0.000 0.471 289 G N 7.675 116.296 108.800 -0.299 0.000 2.945 289 G HA2 0.043 4.003 3.960 -0.000 0.000 0.248 289 G HA3 0.043 4.003 3.960 -0.000 0.000 0.248 289 G C -2.161 172.063 174.900 -1.127 0.000 1.250 289 G CA -0.569 44.190 45.100 -0.568 0.000 0.886 289 G HN 0.634 nan 8.290 nan 0.000 0.609 290 P HA 0.060 nan 4.420 nan 0.000 0.264 290 P C -0.638 176.426 177.300 -0.393 0.000 1.183 290 P CA 0.460 63.092 63.100 -0.779 0.000 0.763 290 P CB 0.613 32.179 31.700 -0.223 0.000 0.807 291 I N 3.886 124.287 120.570 -0.282 0.000 2.410 291 I HA 0.229 4.399 4.170 -0.000 0.000 0.286 291 I C 0.650 176.742 176.117 -0.042 0.000 1.009 291 I CA -0.693 60.540 61.300 -0.112 0.000 1.111 291 I CB 1.277 39.253 38.000 -0.041 0.000 1.262 291 I HN 0.167 nan 8.210 nan 0.000 0.443 292 L N 6.392 127.597 121.223 -0.030 0.000 2.472 292 L HA 0.394 4.734 4.340 -0.000 0.000 0.260 292 L C 0.092 176.969 176.870 0.010 0.000 1.209 292 L CA -0.219 54.617 54.840 -0.008 0.000 0.817 292 L CB 0.536 42.583 42.059 -0.021 0.000 1.106 292 L HN 0.647 nan 8.230 nan 0.000 0.479 293 Q N -0.173 119.638 119.800 0.018 0.000 2.482 293 Q HA 0.520 4.860 4.340 -0.000 0.000 0.286 293 Q C 0.020 176.032 176.000 0.020 0.000 1.007 293 Q CA -0.332 55.486 55.803 0.026 0.000 0.801 293 Q CB 1.957 30.724 28.738 0.047 0.000 1.455 293 Q HN 0.741 nan 8.270 nan 0.000 0.398 294 G N 0.377 109.187 108.800 0.017 0.000 2.176 294 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.253 294 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.253 294 G C -0.150 174.754 174.900 0.006 0.000 0.979 294 G CA 0.270 45.378 45.100 0.014 0.000 0.641 294 G HN 0.436 nan 8.290 nan 0.000 0.530 295 L N 0.041 121.264 121.223 0.000 0.000 2.454 295 L HA 0.407 4.747 4.340 -0.000 0.000 0.256 295 L C 1.671 178.541 176.870 0.001 0.000 1.136 295 L CA -1.027 53.809 54.840 -0.005 0.000 0.804 295 L CB 0.303 42.351 42.059 -0.018 0.000 1.181 295 L HN -0.046 nan 8.230 nan 0.000 0.469 296 N N 0.440 119.145 118.700 0.008 0.000 2.171 296 N HA 0.001 4.741 4.740 -0.000 0.000 0.184 296 N C -0.082 175.435 175.510 0.013 0.000 1.021 296 N CA 1.376 54.438 53.050 0.020 0.000 0.854 296 N CB 0.062 38.578 38.487 0.049 0.000 0.994 296 N HN 0.422 nan 8.380 nan 0.000 0.426 297 M N -0.085 119.519 119.600 0.007 0.000 2.395 297 M HA 0.373 4.853 4.480 -0.000 0.000 0.307 297 M C -2.594 173.685 176.300 -0.034 0.000 1.091 297 M CA -1.863 53.431 55.300 -0.010 0.000 0.919 297 M CB 2.622 35.224 32.600 0.002 0.000 1.662 297 M HN -0.277 nan 8.290 nan 0.000 0.440 298 P HA 0.090 nan 4.420 nan 0.000 0.260 298 P C -1.264 175.983 177.300 -0.088 0.000 1.172 298 P CA 0.075 63.137 63.100 -0.063 0.000 0.760 298 P CB 0.279 31.936 31.700 -0.072 0.000 0.773 299 V N 4.844 124.707 119.914 -0.085 0.000 2.777 299 V HA 0.445 4.565 4.120 -0.000 0.000 0.306 299 V C -0.447 175.591 176.094 -0.094 0.000 1.112 299 V CA -0.546 61.690 62.300 -0.106 0.000 0.917 299 V CB 2.403 34.166 31.823 -0.100 0.000 1.018 299 V HN 0.492 nan 8.190 nan 0.000 0.426 300 N N 1.797 120.431 118.700 -0.109 0.000 2.277 300 N HA 0.376 5.116 4.740 -0.000 0.000 0.286 300 N C -1.716 173.746 175.510 -0.080 0.000 1.140 300 N CA -0.547 52.450 53.050 -0.088 0.000 0.799 300 N CB 2.982 41.417 38.487 -0.086 0.000 1.596 300 N HN 0.860 nan 8.380 nan 0.000 0.473 301 D N 1.497 121.861 120.400 -0.061 0.000 2.329 301 D HA 0.380 5.020 4.640 -0.000 0.000 0.232 301 D C -0.289 175.995 176.300 -0.026 0.000 1.088 301 D CA -0.330 53.648 54.000 -0.035 0.000 0.835 301 D CB 0.779 41.568 40.800 -0.018 0.000 1.078 301 D HN 0.279 nan 8.370 nan 0.000 0.495 302 L N 2.177 123.399 121.223 -0.002 0.000 2.456 302 L HA 0.286 4.626 4.340 -0.000 0.000 0.257 302 L C 0.758 177.646 176.870 0.030 0.000 1.162 302 L CA -0.609 54.239 54.840 0.013 0.000 0.808 302 L CB 1.243 43.325 42.059 0.039 0.000 1.136 302 L HN 0.371 nan 8.230 nan 0.000 0.466 303 S N 0.834 116.555 115.700 0.035 0.000 2.537 303 S HA 0.294 4.764 4.470 -0.000 0.000 0.275 303 S C 0.111 174.741 174.600 0.050 0.000 1.272 303 S CA -0.638 57.592 58.200 0.051 0.000 1.050 303 S CB 0.655 63.893 63.200 0.063 0.000 0.961 303 S HN 0.474 nan 8.310 nan 0.000 0.496 304 R N 2.521 123.051 120.500 0.050 0.000 2.905 304 R HA 0.323 4.663 4.340 -0.000 0.000 0.273 304 R C 1.375 177.697 176.300 0.037 0.000 1.033 304 R CA 1.457 57.580 56.100 0.039 0.000 1.182 304 R CB -0.201 30.118 30.300 0.032 0.000 1.097 304 R HN 1.016 nan 8.270 nan 0.000 0.504 305 G N 1.061 109.877 108.800 0.028 0.000 2.421 305 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.300 305 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.300 305 G C 0.411 175.332 174.900 0.035 0.000 0.974 305 G CA 0.509 45.626 45.100 0.028 0.000 1.062 305 G HN 0.780 nan 8.290 nan 0.000 0.514 306 C N -1.427 117.895 119.300 0.037 0.000 2.596 306 C HA 0.842 5.302 4.460 -0.000 0.000 0.372 306 C C 0.773 175.784 174.990 0.035 0.000 1.881 306 C CA -1.285 57.758 59.018 0.041 0.000 1.902 306 C CB 1.303 29.070 27.740 0.044 0.000 1.922 306 C HN 0.617 nan 8.230 nan 0.000 0.495 307 N N -0.430 118.292 118.700 0.036 0.000 2.417 307 N HA 0.425 5.165 4.740 -0.000 0.000 0.300 307 N C 0.751 176.278 175.510 0.027 0.000 1.102 307 N CA 0.254 53.321 53.050 0.028 0.000 0.886 307 N CB 2.149 40.653 38.487 0.029 0.000 1.203 307 N HN 0.896 nan 8.380 nan 0.000 0.496 308 A N 2.380 125.210 122.820 0.017 0.000 1.933 308 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 308 A C 1.735 179.335 177.584 0.027 0.000 1.175 308 A CA 1.407 53.455 52.037 0.018 0.000 0.628 308 A CB -0.435 18.565 19.000 0.001 0.000 0.814 308 A HN 0.885 nan 8.150 nan 0.000 0.444 309 E N -0.464 119.735 120.200 -0.000 0.000 2.285 309 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 309 E C 0.869 177.473 176.600 0.006 0.000 0.997 309 E CA 0.819 57.203 56.400 -0.026 0.000 0.845 309 E CB -0.070 29.585 29.700 -0.075 0.000 0.782 309 E HN 0.515 nan 8.360 nan 0.000 0.491 310 D N 0.086 120.498 120.400 0.020 0.000 2.144 310 D HA -0.123 4.517 4.640 -0.000 0.000 0.200 310 D C 2.000 178.320 176.300 0.033 0.000 0.978 310 D CA 0.785 54.798 54.000 0.022 0.000 0.833 310 D CB 0.117 40.940 40.800 0.038 0.000 0.961 310 D HN 0.111 nan 8.370 nan 0.000 0.470 311 V N 0.534 120.489 119.914 0.068 0.000 2.358 311 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 311 V C 2.217 178.391 176.094 0.133 0.000 1.047 311 V CA 1.303 63.669 62.300 0.110 0.000 1.035 311 V CB -0.752 31.141 31.823 0.118 0.000 0.658 311 V HN 0.199 nan 8.190 nan 0.000 0.452 312 Y N 1.802 122.082 120.300 -0.033 0.000 2.145 312 Y HA -0.232 4.318 4.550 -0.000 0.000 0.286 312 Y C 2.596 178.413 175.900 -0.140 0.000 1.145 312 Y CA 2.079 60.140 58.100 -0.066 0.000 1.148 312 Y CB -0.111 38.289 38.460 -0.099 0.000 0.981 312 Y HN 0.289 nan 8.280 nan 0.000 0.507 313 N N 0.361 119.061 118.700 -0.000 0.000 2.216 313 N HA -0.165 4.575 4.740 -0.000 0.000 0.183 313 N C 1.982 177.372 175.510 -0.200 0.000 1.017 313 N CA 1.166 54.000 53.050 -0.360 0.000 0.861 313 N CB -0.466 37.425 38.487 -0.993 0.000 0.986 313 N HN 0.413 nan 8.380 nan 0.000 0.428 314 L N 1.078 122.253 121.223 -0.081 0.000 2.083 314 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 314 L C 2.269 179.102 176.870 -0.062 0.000 1.083 314 L CA 1.031 55.851 54.840 -0.033 0.000 0.752 314 L CB -0.391 41.654 42.059 -0.022 0.000 0.899 314 L HN 0.108 nan 8.230 nan 0.000 0.433 315 A N -0.078 122.704 122.820 -0.064 0.000 1.908 315 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 315 A C 2.164 179.674 177.584 -0.123 0.000 1.181 315 A CA 1.421 53.407 52.037 -0.084 0.000 0.627 315 A CB -0.645 18.375 19.000 0.034 0.000 0.818 315 A HN 0.431 nan 8.150 nan 0.000 0.445 316 L N -0.930 120.199 121.223 -0.157 0.000 2.046 316 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 316 L C 2.522 179.352 176.870 -0.065 0.000 1.077 316 L CA 1.354 56.119 54.840 -0.125 0.000 0.747 316 L CB -0.468 41.526 42.059 -0.108 0.000 0.896 316 L HN 0.378 nan 8.230 nan 0.000 0.432 317 I N -0.675 119.883 120.570 -0.020 0.000 2.252 317 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 317 I C 2.471 178.562 176.117 -0.044 0.000 1.102 317 I CA 1.451 62.753 61.300 0.004 0.000 1.385 317 I CB -0.290 37.792 38.000 0.137 0.000 1.064 317 I HN 0.238 nan 8.210 nan 0.000 0.414 318 T N 0.641 115.158 114.554 -0.062 0.000 2.788 318 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 318 T C 2.002 176.646 174.700 -0.093 0.000 1.044 318 T CA 1.382 63.428 62.100 -0.089 0.000 1.139 318 T CB -0.326 68.457 68.868 -0.140 0.000 0.867 318 T HN 0.465 nan 8.240 nan 0.000 0.454 319 A N 1.442 124.205 122.820 -0.096 0.000 1.898 319 A HA 0.229 4.549 4.320 -0.000 0.000 0.216 319 A C 2.668 180.206 177.584 -0.077 0.000 1.181 319 A CA 1.676 53.661 52.037 -0.086 0.000 0.620 319 A CB -1.096 17.853 19.000 -0.085 0.000 0.819 319 A HN 0.497 nan 8.150 nan 0.000 0.442 320 A N -0.500 122.268 122.820 -0.086 0.000 1.908 320 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 320 A C 2.107 179.642 177.584 -0.082 0.000 1.181 320 A CA 1.709 53.688 52.037 -0.096 0.000 0.627 320 A CB -0.655 18.256 19.000 -0.149 0.000 0.818 320 A HN 0.651 nan 8.150 nan 0.000 0.445 321 Q N -0.777 118.980 119.800 -0.072 0.000 2.181 321 Q HA -0.147 4.193 4.340 -0.000 0.000 0.205 321 Q C 2.383 178.357 176.000 -0.044 0.000 0.980 321 Q CA 1.341 57.114 55.803 -0.049 0.000 0.862 321 Q CB -0.374 28.342 28.738 -0.037 0.000 0.905 321 Q HN 0.718 nan 8.270 nan 0.000 0.429 322 A N 0.847 123.636 122.820 -0.052 0.000 1.897 322 A HA -0.027 4.293 4.320 -0.000 0.000 0.215 322 A C 1.327 178.887 177.584 -0.040 0.000 1.181 322 A CA 0.396 52.405 52.037 -0.046 0.000 0.620 322 A CB -0.537 18.431 19.000 -0.054 0.000 0.821 322 A HN 0.201 nan 8.150 nan 0.000 0.443 323 L N 0.000 121.197 121.223 -0.044 0.000 2.949 323 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 323 L CA 0.000 54.817 54.840 -0.038 0.000 0.813 323 L CB 0.000 42.033 42.059 -0.042 0.000 0.961 323 L HN 0.000 nan 8.230 nan 0.000 0.502