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 1qpx_1_B DATA FIRST_RESID 7 DATA SEQUENCE TRAVFDGSEK SMTLDISNDN KQLPYLAQAW IENENQEKII TGPVIATPPV DATA SEQUENCE QRLDPGAKSM VRLSTTPDIS KLPQDRESLF YFNLREIPPX XXXXXXVQIA DATA SEQUENCE LCTKIKLFYR PAAIKTRPNE VWQDQLILNK VSGGYRIENP TPYYVTVIGL DATA SEQUENCE GGSEKQAEEG EFETVMLSPR SEQTVKSANY NTPYLSYIND YGGRPVLSFI DATA SEQUENCE cNGSRcSVK 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.751 174.700 0.085 0.000 1.109 7 T CA 0.000 62.149 62.100 0.082 0.000 1.349 7 T CB 0.000 68.921 68.868 0.087 0.000 0.612 8 R N 0.710 121.271 120.500 0.101 0.000 2.536 8 R HA 0.838 5.178 4.340 0.000 0.000 0.269 8 R C -1.836 174.557 176.300 0.154 0.000 1.113 8 R CA -0.897 55.283 56.100 0.134 0.000 0.948 8 R CB 1.517 32.003 30.300 0.310 0.000 1.237 8 R HN 0.256 nan 8.270 nan 0.000 0.441 9 A N 2.639 125.552 122.820 0.154 0.000 2.356 9 A HA 0.626 4.946 4.320 0.000 0.000 0.310 9 A C -0.699 177.075 177.584 0.316 0.000 1.075 9 A CA -0.790 51.353 52.037 0.177 0.000 0.746 9 A CB 1.943 20.994 19.000 0.086 0.000 1.221 9 A HN 0.409 nan 8.150 nan 0.000 0.443 10 V N 3.064 123.158 119.914 0.299 0.000 2.394 10 V HA 0.662 4.783 4.120 0.000 0.000 0.282 10 V C -0.386 175.908 176.094 0.333 0.000 1.031 10 V CA -0.232 62.257 62.300 0.314 0.000 0.881 10 V CB 0.254 32.179 31.823 0.169 0.000 0.982 10 V HN 0.836 nan 8.190 nan 0.000 0.451 11 F N 1.856 121.879 119.950 0.122 0.000 2.603 11 F HA 0.788 5.315 4.527 0.000 0.000 0.317 11 F C 0.201 176.048 175.800 0.079 0.000 1.066 11 F CA -1.007 57.054 58.000 0.101 0.000 0.941 11 F CB 2.080 41.147 39.000 0.112 0.000 1.291 11 F HN 0.471 nan 8.300 nan 0.000 0.472 12 D N -0.506 119.915 120.400 0.035 0.000 2.503 12 D HA 0.226 4.867 4.640 0.000 0.000 0.218 12 D C 1.340 177.738 176.300 0.163 0.000 1.183 12 D CA 0.284 54.213 54.000 -0.118 0.000 0.827 12 D CB 0.460 41.204 40.800 -0.094 0.000 1.034 12 D HN 1.296 nan 8.370 nan 0.000 0.510 13 G N 0.969 110.000 108.800 0.385 0.000 2.162 13 G HA2 -0.380 3.580 3.960 0.000 0.000 0.260 13 G HA3 -0.380 3.580 3.960 0.000 0.000 0.260 13 G C 1.154 176.178 174.900 0.208 0.000 0.976 13 G CA 0.913 46.236 45.100 0.373 0.000 0.655 13 G HN 0.613 nan 8.290 nan 0.000 0.533 14 S N -1.252 114.543 115.700 0.158 0.000 2.436 14 S HA 0.472 4.942 4.470 0.000 0.000 0.228 14 S C 0.991 175.643 174.600 0.087 0.000 1.014 14 S CA 1.567 59.827 58.200 0.100 0.000 0.950 14 S CB 0.004 63.248 63.200 0.073 0.000 0.784 14 S HN 1.819 nan 8.310 nan 0.000 0.504 15 E N 0.855 121.117 120.200 0.103 0.000 2.156 15 E HA 0.650 5.000 4.350 0.000 0.000 0.279 15 E C 0.554 177.189 176.600 0.058 0.000 0.965 15 E CA -0.351 56.089 56.400 0.066 0.000 0.789 15 E CB 0.484 30.214 29.700 0.051 0.000 1.098 15 E HN 0.527 nan 8.360 nan 0.000 0.397 16 K N 0.552 120.969 120.400 0.028 0.000 2.366 16 K HA 0.298 4.618 4.320 0.000 0.000 0.198 16 K C 0.890 177.472 176.600 -0.029 0.000 1.044 16 K CA 1.155 57.447 56.287 0.009 0.000 0.973 16 K CB 0.291 32.794 32.500 0.005 0.000 0.767 16 K HN 0.478 nan 8.250 nan 0.000 0.475 17 S N -1.206 114.472 115.700 -0.037 0.000 2.564 17 S HA 0.780 5.250 4.470 0.000 0.000 0.274 17 S C -1.141 173.411 174.600 -0.079 0.000 1.124 17 S CA -0.593 57.566 58.200 -0.068 0.000 0.869 17 S CB 1.519 64.689 63.200 -0.051 0.000 1.105 17 S HN 0.512 nan 8.310 nan 0.000 0.472 18 M N 2.406 121.937 119.600 -0.115 0.000 2.421 18 M HA 0.514 4.994 4.480 0.000 0.000 0.287 18 M C -1.459 174.760 176.300 -0.135 0.000 1.183 18 M CA -0.298 54.928 55.300 -0.123 0.000 0.916 18 M CB 2.157 34.657 32.600 -0.167 0.000 1.701 18 M HN 0.763 nan 8.290 nan 0.000 0.470 19 T N 2.219 116.708 114.554 -0.108 0.000 2.856 19 T HA 0.756 5.106 4.350 0.000 0.000 0.283 19 T C -0.782 173.847 174.700 -0.119 0.000 1.008 19 T CA -0.814 61.222 62.100 -0.107 0.000 0.997 19 T CB 1.312 70.141 68.868 -0.065 0.000 0.992 19 T HN 0.630 nan 8.240 nan 0.000 0.454 20 L N 2.029 123.168 121.223 -0.139 0.000 2.334 20 L HA 0.526 4.866 4.340 0.000 0.000 0.276 20 L C -0.510 176.326 176.870 -0.056 0.000 1.014 20 L CA -1.177 53.588 54.840 -0.126 0.000 0.815 20 L CB 1.664 43.589 42.059 -0.222 0.000 1.268 20 L HN 0.658 nan 8.230 nan 0.000 0.428 21 D N 3.739 124.123 120.400 -0.027 0.000 2.249 21 D HA 0.479 5.119 4.640 0.000 0.000 0.246 21 D C -0.248 176.065 176.300 0.021 0.000 1.114 21 D CA -0.027 53.972 54.000 -0.001 0.000 0.854 21 D CB 1.988 42.790 40.800 0.002 0.000 1.132 21 D HN 0.373 nan 8.370 nan 0.000 0.461 22 I N -1.283 119.308 120.570 0.035 0.000 2.797 22 I HA 0.730 4.900 4.170 0.000 0.000 0.307 22 I C -0.364 175.785 176.117 0.053 0.000 1.033 22 I CA -0.781 60.553 61.300 0.056 0.000 1.071 22 I CB 2.259 40.305 38.000 0.078 0.000 1.255 22 I HN 0.253 nan 8.210 nan 0.000 0.445 23 S N 1.889 117.626 115.700 0.062 0.000 2.537 23 S HA 0.403 4.873 4.470 0.000 0.000 0.270 23 S C -1.146 173.510 174.600 0.093 0.000 1.142 23 S CA -0.909 57.330 58.200 0.064 0.000 0.870 23 S CB 1.467 64.697 63.200 0.049 0.000 1.112 23 S HN 0.790 nan 8.310 nan 0.000 0.466 24 N N 1.224 119.983 118.700 0.099 0.000 2.439 24 N HA 0.245 4.985 4.740 0.000 0.000 0.243 24 N C -0.247 175.316 175.510 0.087 0.000 1.088 24 N CA -0.223 52.912 53.050 0.142 0.000 0.940 24 N CB 0.556 39.097 38.487 0.089 0.000 1.180 24 N HN 0.603 nan 8.380 nan 0.000 0.505 25 D N 1.010 121.480 120.400 0.116 0.000 2.363 25 D HA -0.070 4.570 4.640 0.000 0.000 0.220 25 D C 0.170 176.501 176.300 0.052 0.000 0.994 25 D CA 0.441 54.486 54.000 0.075 0.000 0.890 25 D CB -0.130 40.716 40.800 0.078 0.000 0.906 25 D HN 0.561 nan 8.370 nan 0.000 0.530 26 N N 0.854 119.576 118.700 0.036 0.000 2.452 26 N HA 0.007 4.747 4.740 0.000 0.000 0.266 26 N C 1.010 176.470 175.510 -0.083 0.000 1.175 26 N CA 0.130 53.149 53.050 -0.051 0.000 0.945 26 N CB 0.745 39.093 38.487 -0.232 0.000 1.063 26 N HN -0.028 nan 8.380 nan 0.000 0.472 27 K N 3.004 123.375 120.400 -0.049 0.000 2.525 27 K HA -0.049 4.271 4.320 0.000 0.000 0.192 27 K C 1.265 177.831 176.600 -0.057 0.000 1.029 27 K CA 1.083 57.345 56.287 -0.042 0.000 1.029 27 K CB -0.012 32.476 32.500 -0.020 0.000 0.814 27 K HN 0.739 nan 8.250 nan 0.000 0.503 28 Q N -1.586 118.163 119.800 -0.085 0.000 2.445 28 Q HA 0.409 4.750 4.340 0.000 0.000 0.257 28 Q C -0.107 175.824 176.000 -0.115 0.000 0.806 28 Q CA -0.094 55.660 55.803 -0.081 0.000 0.987 28 Q CB 0.853 29.558 28.738 -0.057 0.000 1.248 28 Q HN 0.412 nan 8.270 nan 0.000 0.542 29 L N 2.353 123.458 121.223 -0.197 0.000 2.334 29 L HA 0.564 4.904 4.340 0.000 0.000 0.273 29 L C -2.393 174.265 176.870 -0.353 0.000 1.013 29 L CA -2.430 52.264 54.840 -0.242 0.000 0.816 29 L CB 1.368 43.269 42.059 -0.263 0.000 1.278 29 L HN -0.096 nan 8.230 nan 0.000 0.431 30 P HA 0.209 nan 4.420 nan 0.000 0.277 30 P C -1.622 175.607 177.300 -0.119 0.000 1.240 30 P CA -0.072 62.935 63.100 -0.155 0.000 0.798 30 P CB 0.495 32.166 31.700 -0.048 0.000 0.979 31 Y N -0.032 120.277 120.300 0.016 0.000 2.512 31 Y HA 0.426 4.976 4.550 0.000 0.000 0.348 31 Y C 0.228 176.141 175.900 0.022 0.000 0.990 31 Y CA -1.419 56.692 58.100 0.019 0.000 1.033 31 Y CB 2.139 40.611 38.460 0.020 0.000 1.259 31 Y HN 0.024 nan 8.280 nan 0.000 0.461 32 L N 2.757 124.106 121.223 0.211 0.000 2.312 32 L HA 0.656 4.997 4.340 0.000 0.000 0.281 32 L C -0.274 176.646 176.870 0.084 0.000 1.070 32 L CA -0.750 54.158 54.840 0.114 0.000 0.805 32 L CB 1.333 43.440 42.059 0.079 0.000 1.174 32 L HN 0.669 nan 8.230 nan 0.000 0.434 33 A N 3.938 126.805 122.820 0.078 0.000 2.293 33 A HA 0.545 4.865 4.320 0.000 0.000 0.312 33 A C -0.631 176.998 177.584 0.075 0.000 1.309 33 A CA -0.570 51.502 52.037 0.057 0.000 0.839 33 A CB 0.581 19.623 19.000 0.069 0.000 1.155 33 A HN 0.748 nan 8.150 nan 0.000 0.501 34 Q N 1.205 121.061 119.800 0.094 0.000 2.256 34 Q HA 0.647 4.987 4.340 0.000 0.000 0.254 34 Q C -0.174 175.931 176.000 0.176 0.000 0.916 34 Q CA -0.288 55.621 55.803 0.177 0.000 0.932 34 Q CB 1.971 30.859 28.738 0.250 0.000 1.207 34 Q HN 0.799 nan 8.270 nan 0.000 0.426 35 A N 2.812 125.752 122.820 0.200 0.000 2.386 35 A HA 0.847 5.167 4.320 0.000 0.000 0.311 35 A C -1.643 176.096 177.584 0.258 0.000 1.068 35 A CA -0.564 51.506 52.037 0.056 0.000 0.743 35 A CB 0.733 19.828 19.000 0.159 0.000 1.258 35 A HN 0.813 nan 8.150 nan 0.000 0.429 36 W N 1.512 122.746 121.300 -0.109 0.000 3.059 36 W HA 0.712 5.372 4.660 0.000 0.000 0.329 36 W C -2.125 174.398 176.519 0.008 0.000 1.246 36 W CA -0.919 56.413 57.345 -0.022 0.000 1.190 36 W CB 0.543 29.982 29.460 -0.035 0.000 1.423 36 W HN 0.448 nan 8.180 nan 0.000 0.571 37 I N 2.141 122.868 120.570 0.262 0.000 2.525 37 I HA 0.472 4.642 4.170 0.000 0.000 0.301 37 I C -0.150 176.168 176.117 0.334 0.000 0.992 37 I CA -1.207 60.217 61.300 0.206 0.000 1.162 37 I CB 1.301 39.399 38.000 0.163 0.000 1.332 37 I HN 0.652 nan 8.210 nan 0.000 0.458 38 E N 2.719 123.111 120.200 0.321 0.000 2.336 38 E HA 0.314 4.664 4.350 0.000 0.000 0.267 38 E C -0.752 176.079 176.600 0.385 0.000 0.906 38 E CA -0.840 55.770 56.400 0.348 0.000 0.781 38 E CB 1.896 31.781 29.700 0.308 0.000 1.261 38 E HN 0.626 nan 8.360 nan 0.000 0.436 39 N N 0.082 118.960 118.700 0.298 0.000 2.374 39 N HA -0.071 4.669 4.740 0.000 0.000 0.284 39 N C 0.781 176.374 175.510 0.139 0.000 1.280 39 N CA -0.166 52.996 53.050 0.186 0.000 0.963 39 N CB 0.154 38.719 38.487 0.130 0.000 1.141 39 N HN 0.681 nan 8.380 nan 0.000 0.565 40 E N -1.448 118.733 120.200 -0.032 0.000 2.265 40 E HA -0.180 4.170 4.350 0.000 0.000 0.196 40 E C 0.162 176.876 176.600 0.190 0.000 0.996 40 E CA 0.924 57.350 56.400 0.044 0.000 0.832 40 E CB -0.400 29.276 29.700 -0.041 0.000 0.756 40 E HN 0.440 nan 8.360 nan 0.000 0.491 41 N N 0.912 119.690 118.700 0.131 0.000 2.461 41 N HA -0.026 4.714 4.740 0.000 0.000 0.188 41 N C -0.338 175.226 175.510 0.090 0.000 1.134 41 N CA 0.447 53.560 53.050 0.105 0.000 0.878 41 N CB 0.314 38.845 38.487 0.073 0.000 0.972 41 N HN 0.275 nan 8.380 nan 0.000 0.456 42 Q N -0.312 119.564 119.800 0.127 0.000 2.493 42 Q HA -0.182 4.158 4.340 0.000 0.000 0.278 42 Q C -1.148 174.900 176.000 0.080 0.000 1.216 42 Q CA 0.733 56.564 55.803 0.045 0.000 0.875 42 Q CB -1.756 26.905 28.738 -0.128 0.000 1.262 42 Q HN 0.524 nan 8.270 nan 0.000 0.468 43 E N 0.920 121.188 120.200 0.115 0.000 2.191 43 E HA 0.363 4.713 4.350 0.000 0.000 0.278 43 E C -0.236 176.456 176.600 0.154 0.000 0.972 43 E CA -0.879 55.582 56.400 0.101 0.000 0.804 43 E CB 1.311 31.055 29.700 0.074 0.000 1.110 43 E HN 0.093 nan 8.360 nan 0.000 0.394 44 K N 3.601 124.079 120.400 0.131 0.000 2.451 44 K HA 0.117 4.437 4.320 0.000 0.000 0.280 44 K C -0.608 176.068 176.600 0.127 0.000 1.020 44 K CA 0.050 56.431 56.287 0.156 0.000 1.008 44 K CB 0.146 32.623 32.500 -0.039 0.000 0.917 44 K HN 0.546 nan 8.250 nan 0.000 0.478 45 I N 3.662 124.334 120.570 0.170 0.000 2.498 45 I HA 0.317 4.487 4.170 0.000 0.000 0.290 45 I C 0.289 176.472 176.117 0.109 0.000 1.032 45 I CA -0.904 60.473 61.300 0.129 0.000 1.073 45 I CB 1.793 39.889 38.000 0.160 0.000 1.251 45 I HN 0.648 nan 8.210 nan 0.000 0.426 46 I N 1.283 121.894 120.570 0.068 0.000 3.936 46 I HA 0.212 4.382 4.170 0.000 0.000 0.330 46 I C 0.456 176.595 176.117 0.037 0.000 1.509 46 I CA 0.193 61.526 61.300 0.054 0.000 1.126 46 I CB 0.254 38.274 38.000 0.034 0.000 1.115 46 I HN 0.784 nan 8.210 nan 0.000 0.424 47 T N 0.602 115.179 114.554 0.039 0.000 3.044 47 T HA 0.559 4.909 4.350 0.000 0.000 0.260 47 T C 0.784 175.494 174.700 0.016 0.000 1.019 47 T CA 0.716 62.832 62.100 0.026 0.000 0.921 47 T CB -0.242 68.645 68.868 0.033 0.000 1.053 47 T HN 0.876 nan 8.240 nan 0.000 0.533 48 G N 2.132 110.937 108.800 0.008 0.000 2.631 48 G HA2 -0.098 3.862 3.960 0.000 0.000 0.504 48 G HA3 -0.098 3.862 3.960 0.000 0.000 0.504 48 G C -2.399 172.490 174.900 -0.019 0.000 1.306 48 G CA -0.250 44.831 45.100 -0.032 0.000 0.897 48 G HN 0.068 nan 8.290 nan 0.000 0.520 49 P HA 0.325 nan 4.420 nan 0.000 0.257 49 P C 0.076 177.224 177.300 -0.254 0.000 1.281 49 P CA 0.335 63.347 63.100 -0.146 0.000 0.826 49 P CB 0.423 32.050 31.700 -0.122 0.000 1.237 50 V N 2.343 122.038 119.914 -0.365 0.000 2.540 50 V HA 0.434 4.554 4.120 0.000 0.000 0.302 50 V C 0.486 176.466 176.094 -0.189 0.000 1.035 50 V CA -0.930 61.156 62.300 -0.356 0.000 0.873 50 V CB 2.089 33.561 31.823 -0.585 0.000 0.992 50 V HN -0.023 nan 8.190 nan 0.000 0.428 51 I N 1.407 121.900 120.570 -0.129 0.000 2.957 51 I HA 1.062 5.232 4.170 0.000 0.000 0.310 51 I C -0.287 175.814 176.117 -0.028 0.000 1.063 51 I CA -1.066 60.206 61.300 -0.047 0.000 1.033 51 I CB 2.425 40.410 38.000 -0.025 0.000 1.230 51 I HN 0.618 nan 8.210 nan 0.000 0.447 52 A N 2.057 124.902 122.820 0.042 0.000 2.359 52 A HA 0.818 5.138 4.320 0.000 0.000 0.303 52 A C -0.417 177.212 177.584 0.075 0.000 1.066 52 A CA -0.404 51.675 52.037 0.071 0.000 0.730 52 A CB 1.333 20.463 19.000 0.216 0.000 1.211 52 A HN 0.890 nan 8.150 nan 0.000 0.439 53 T N 0.622 115.201 114.554 0.043 0.000 2.907 53 T HA 0.866 5.216 4.350 0.000 0.000 0.292 53 T C -3.068 171.660 174.700 0.046 0.000 1.043 53 T CA -2.029 60.098 62.100 0.045 0.000 1.003 53 T CB 2.047 70.927 68.868 0.020 0.000 1.084 53 T HN 0.419 nan 8.240 nan 0.000 0.483 54 P HA 0.369 nan 4.420 nan 0.000 0.278 54 P C -2.142 175.207 177.300 0.082 0.000 1.258 54 P CA -1.695 61.438 63.100 0.055 0.000 0.811 54 P CB 0.487 32.214 31.700 0.045 0.000 1.063 55 P HA -0.076 nan 4.420 nan 0.000 0.215 55 P C -0.005 177.359 177.300 0.106 0.000 1.153 55 P CA 1.370 64.533 63.100 0.105 0.000 0.853 55 P CB 0.060 31.806 31.700 0.077 0.000 0.788 56 V N -0.795 119.165 119.914 0.076 0.000 2.925 56 V HA 0.542 4.662 4.120 0.000 0.000 0.311 56 V C -0.641 175.488 176.094 0.058 0.000 1.104 56 V CA -0.784 61.557 62.300 0.067 0.000 0.954 56 V CB 1.883 33.736 31.823 0.050 0.000 1.022 56 V HN 0.152 nan 8.190 nan 0.000 0.427 57 Q N 1.740 121.577 119.800 0.061 0.000 2.545 57 Q HA 0.554 4.894 4.340 0.000 0.000 0.273 57 Q C -1.243 174.795 176.000 0.063 0.000 0.975 57 Q CA -0.991 54.845 55.803 0.055 0.000 0.876 57 Q CB 2.317 31.087 28.738 0.054 0.000 1.472 57 Q HN 0.699 nan 8.270 nan 0.000 0.389 58 R N 2.481 123.015 120.500 0.056 0.000 2.254 58 R HA 0.560 4.900 4.340 0.000 0.000 0.318 58 R C -1.212 175.125 176.300 0.061 0.000 1.031 58 R CA -0.376 55.761 56.100 0.061 0.000 0.905 58 R CB 0.679 31.006 30.300 0.045 0.000 1.050 58 R HN 0.722 nan 8.270 nan 0.000 0.456 59 L N 4.296 125.566 121.223 0.078 0.000 2.343 59 L HA 0.382 4.722 4.340 0.000 0.000 0.278 59 L C -0.374 176.519 176.870 0.038 0.000 0.996 59 L CA -1.060 53.820 54.840 0.066 0.000 0.831 59 L CB 1.776 43.890 42.059 0.091 0.000 1.232 59 L HN 0.566 nan 8.230 nan 0.000 0.413 60 D N 3.924 124.331 120.400 0.013 0.000 2.344 60 D HA 0.216 4.856 4.640 0.000 0.000 0.244 60 D C -2.286 173.993 176.300 -0.035 0.000 1.134 60 D CA -1.080 52.909 54.000 -0.017 0.000 0.930 60 D CB 1.210 42.004 40.800 -0.011 0.000 1.175 60 D HN 0.209 nan 8.370 nan 0.000 0.437 61 P HA 0.016 nan 4.420 nan 0.000 0.260 61 P C 0.795 178.072 177.300 -0.039 0.000 1.172 61 P CA 0.571 63.622 63.100 -0.081 0.000 0.760 61 P CB 0.248 31.893 31.700 -0.092 0.000 0.773 62 G N 2.010 110.795 108.800 -0.025 0.000 2.189 62 G HA2 -0.239 3.721 3.960 0.000 0.000 0.267 62 G HA3 -0.239 3.721 3.960 0.000 0.000 0.267 62 G C 0.438 175.342 174.900 0.006 0.000 0.975 62 G CA 0.180 45.277 45.100 -0.005 0.000 0.644 62 G HN 0.890 nan 8.290 nan 0.000 0.537 63 A N 0.124 122.949 122.820 0.008 0.000 2.354 63 A HA 0.661 4.981 4.320 0.000 0.000 0.269 63 A C 0.530 178.130 177.584 0.027 0.000 1.109 63 A CA -0.007 52.038 52.037 0.015 0.000 0.800 63 A CB 0.604 19.612 19.000 0.013 0.000 1.045 63 A HN 0.253 nan 8.150 nan 0.000 0.489 64 K N 0.832 121.247 120.400 0.024 0.000 2.123 64 K HA 0.776 5.096 4.320 0.000 0.000 0.248 64 K C -0.246 176.370 176.600 0.027 0.000 0.969 64 K CA -0.409 55.894 56.287 0.027 0.000 0.882 64 K CB 1.711 34.224 32.500 0.020 0.000 1.080 64 K HN 0.666 nan 8.250 nan 0.000 0.441 65 S N 0.114 115.832 115.700 0.030 0.000 2.724 65 S HA 0.677 5.147 4.470 0.000 0.000 0.278 65 S C -1.772 172.843 174.600 0.024 0.000 1.190 65 S CA -0.791 57.426 58.200 0.028 0.000 0.860 65 S CB 0.945 64.167 63.200 0.036 0.000 1.206 65 S HN 0.626 nan 8.310 nan 0.000 0.507 66 M N 0.893 120.506 119.600 0.021 0.000 2.618 66 M HA 0.764 5.244 4.480 0.000 0.000 0.281 66 M C -1.863 174.445 176.300 0.013 0.000 1.267 66 M CA -0.815 54.491 55.300 0.009 0.000 0.845 66 M CB 1.422 34.017 32.600 -0.009 0.000 1.732 66 M HN 0.319 nan 8.290 nan 0.000 0.461 67 V N 1.542 121.451 119.914 -0.008 0.000 2.555 67 V HA 0.573 4.693 4.120 0.000 0.000 0.302 67 V C -0.476 175.567 176.094 -0.085 0.000 1.038 67 V CA -0.603 61.691 62.300 -0.010 0.000 0.887 67 V CB 1.917 33.765 31.823 0.042 0.000 0.991 67 V HN 0.899 nan 8.190 nan 0.000 0.434 68 R N 4.325 124.786 120.500 -0.064 0.000 2.255 68 R HA 0.619 4.959 4.340 0.000 0.000 0.326 68 R C -1.308 174.919 176.300 -0.123 0.000 0.986 68 R CA -0.511 55.534 56.100 -0.093 0.000 0.847 68 R CB 0.768 31.037 30.300 -0.052 0.000 1.111 68 R HN 0.695 nan 8.270 nan 0.000 0.452 69 L N 3.567 124.676 121.223 -0.191 0.000 2.264 69 L HA 0.426 4.767 4.340 0.000 0.000 0.289 69 L C -0.433 176.320 176.870 -0.194 0.000 1.044 69 L CA -0.383 54.321 54.840 -0.228 0.000 0.807 69 L CB 1.842 43.688 42.059 -0.354 0.000 1.192 69 L HN 0.698 nan 8.230 nan 0.000 0.425 70 S N 0.333 115.935 115.700 -0.163 0.000 2.570 70 S HA 0.638 5.108 4.470 0.000 0.000 0.286 70 S C -0.213 174.299 174.600 -0.147 0.000 1.099 70 S CA -0.815 57.306 58.200 -0.133 0.000 0.913 70 S CB 2.205 65.357 63.200 -0.080 0.000 1.085 70 S HN 0.674 nan 8.310 nan 0.000 0.480 71 T N -0.457 114.034 114.554 -0.106 0.000 2.929 71 T HA 0.742 5.092 4.350 0.000 0.000 0.284 71 T C 0.180 174.844 174.700 -0.060 0.000 1.014 71 T CA -0.661 61.388 62.100 -0.084 0.000 1.051 71 T CB 1.185 70.051 68.868 -0.004 0.000 1.028 71 T HN 0.684 nan 8.240 nan 0.000 0.485 72 T N -1.327 113.187 114.554 -0.066 0.000 2.949 72 T HA 0.545 4.895 4.350 0.000 0.000 0.287 72 T C -2.017 172.663 174.700 -0.033 0.000 1.034 72 T CA -2.095 59.978 62.100 -0.043 0.000 1.018 72 T CB 1.069 69.911 68.868 -0.044 0.000 1.135 72 T HN 0.299 nan 8.240 nan 0.000 0.532 73 P HA -0.036 nan 4.420 nan 0.000 0.218 73 P C 0.751 178.042 177.300 -0.016 0.000 1.146 73 P CA 0.864 63.958 63.100 -0.011 0.000 0.813 73 P CB -0.042 31.656 31.700 -0.005 0.000 0.778 74 D N -1.294 119.092 120.400 -0.023 0.000 2.392 74 D HA -0.073 4.567 4.640 0.000 0.000 0.228 74 D C 1.619 177.892 176.300 -0.045 0.000 1.003 74 D CA 0.312 54.299 54.000 -0.021 0.000 0.917 74 D CB -0.501 40.292 40.800 -0.011 0.000 0.890 74 D HN 0.135 nan 8.370 nan 0.000 0.532 75 I N 0.975 121.496 120.570 -0.082 0.000 2.423 75 I HA -0.234 3.936 4.170 0.000 0.000 0.254 75 I C 2.011 178.042 176.117 -0.143 0.000 1.151 75 I CA 1.080 62.273 61.300 -0.179 0.000 1.421 75 I CB -0.212 37.668 38.000 -0.200 0.000 1.079 75 I HN -0.080 nan 8.210 nan 0.000 0.431 76 S N -1.122 114.552 115.700 -0.043 0.000 2.562 76 S HA -0.007 4.463 4.470 0.000 0.000 0.221 76 S C 1.751 176.362 174.600 0.017 0.000 0.975 76 S CA 0.177 58.384 58.200 0.010 0.000 0.918 76 S CB -0.456 62.757 63.200 0.023 0.000 0.772 76 S HN 0.459 nan 8.310 nan 0.000 0.531 77 K N 0.540 120.943 120.400 0.005 0.000 2.426 77 K HA 0.321 4.641 4.320 0.000 0.000 0.193 77 K C 0.078 176.696 176.600 0.030 0.000 1.028 77 K CA -0.052 56.246 56.287 0.018 0.000 1.047 77 K CB -0.069 32.440 32.500 0.016 0.000 0.821 77 K HN 0.414 nan 8.250 nan 0.000 0.513 78 L N 2.225 123.467 121.223 0.032 0.000 2.436 78 L HA 0.167 4.507 4.340 0.000 0.000 0.265 78 L C -2.061 174.868 176.870 0.098 0.000 1.168 78 L CA -2.274 52.608 54.840 0.071 0.000 0.815 78 L CB -0.082 42.022 42.059 0.074 0.000 1.109 78 L HN -0.125 nan 8.230 nan 0.000 0.462 79 P HA -0.028 nan 4.420 nan 0.000 0.266 79 P C -0.501 176.843 177.300 0.072 0.000 1.193 79 P CA -0.036 63.094 63.100 0.051 0.000 0.770 79 P CB 0.427 32.136 31.700 0.015 0.000 0.836 80 Q N 1.250 121.065 119.800 0.024 0.000 2.194 80 Q HA 0.052 4.393 4.340 0.000 0.000 0.214 80 Q C -0.019 175.940 176.000 -0.069 0.000 0.838 80 Q CA 0.394 56.199 55.803 0.002 0.000 0.972 80 Q CB 0.302 29.048 28.738 0.013 0.000 1.131 80 Q HN 0.578 nan 8.270 nan 0.000 0.498 81 D N -0.470 119.876 120.400 -0.091 0.000 2.535 81 D HA 0.122 4.762 4.640 0.000 0.000 0.229 81 D C 0.114 176.280 176.300 -0.223 0.000 1.238 81 D CA -0.283 53.629 54.000 -0.146 0.000 0.824 81 D CB 0.372 41.103 40.800 -0.116 0.000 1.045 81 D HN 0.053 nan 8.370 nan 0.000 0.500 82 R N -1.538 118.830 120.500 -0.219 0.000 2.728 82 R HA 0.516 4.856 4.340 0.000 0.000 0.274 82 R C -1.013 175.163 176.300 -0.207 0.000 1.030 82 R CA -0.869 55.056 56.100 -0.292 0.000 0.876 82 R CB 0.806 30.962 30.300 -0.242 0.000 1.259 82 R HN -0.211 nan 8.270 nan 0.000 0.468 83 E N 0.631 120.712 120.200 -0.198 0.000 2.373 83 E HA 0.375 4.725 4.350 0.000 0.000 0.263 83 E C -0.584 176.156 176.600 0.234 0.000 1.073 83 E CA -0.343 56.074 56.400 0.027 0.000 0.894 83 E CB 1.407 31.217 29.700 0.183 0.000 1.008 83 E HN 0.426 nan 8.360 nan 0.000 0.420 84 S N 1.359 117.257 115.700 0.329 0.000 2.532 84 S HA 0.475 4.945 4.470 0.000 0.000 0.301 84 S C -1.121 173.535 174.600 0.093 0.000 1.083 84 S CA -0.729 57.617 58.200 0.245 0.000 1.025 84 S CB 1.132 64.444 63.200 0.187 0.000 1.056 84 S HN 0.350 nan 8.310 nan 0.000 0.494 85 L N 2.786 123.847 121.223 -0.271 0.000 2.346 85 L HA 0.803 5.143 4.340 0.000 0.000 0.276 85 L C -1.806 174.542 176.870 -0.871 0.000 1.006 85 L CA -0.151 54.345 54.840 -0.573 0.000 0.817 85 L CB 0.642 42.167 42.059 -0.890 0.000 1.272 85 L HN 0.588 nan 8.230 nan 0.000 0.421 86 F N 3.216 122.993 119.950 -0.289 0.000 2.593 86 F HA 0.589 5.116 4.527 0.000 0.000 0.320 86 F C -1.060 174.516 175.800 -0.374 0.000 1.060 86 F CA -0.429 57.461 58.000 -0.184 0.000 0.940 86 F CB 1.838 40.842 39.000 0.008 0.000 1.268 86 F HN 0.276 nan 8.300 nan 0.000 0.475 87 Y N 1.106 121.488 120.300 0.137 0.000 2.376 87 Y HA 0.421 4.971 4.550 0.000 0.000 0.340 87 Y C -0.768 175.145 175.900 0.020 0.000 0.965 87 Y CA -1.050 57.057 58.100 0.012 0.000 1.078 87 Y CB 1.715 40.141 38.460 -0.055 0.000 1.193 87 Y HN 0.432 nan 8.280 nan 0.000 0.452 88 F N 3.813 123.758 119.950 -0.009 0.000 2.410 88 F HA 0.532 5.060 4.527 0.000 0.000 0.349 88 F C -0.981 174.663 175.800 -0.260 0.000 1.117 88 F CA -0.849 57.070 58.000 -0.135 0.000 1.104 88 F CB 0.525 39.449 39.000 -0.127 0.000 1.122 88 F HN 0.486 nan 8.300 nan 0.000 0.483 89 N N 5.360 123.268 118.700 -1.320 0.000 2.284 89 N HA 0.584 5.324 4.740 0.000 0.000 0.300 89 N C -1.984 172.568 175.510 -1.597 0.000 1.047 89 N CA -0.604 51.572 53.050 -1.457 0.000 0.821 89 N CB 2.016 39.252 38.487 -2.083 0.000 1.337 89 N HN 0.589 nan 8.380 nan 0.000 0.482 90 L N 1.566 122.163 121.223 -1.044 0.000 2.381 90 L HA 0.556 4.897 4.340 0.000 0.000 0.274 90 L C -0.913 175.745 176.870 -0.353 0.000 0.988 90 L CA -0.460 54.009 54.840 -0.618 0.000 0.824 90 L CB 1.211 43.057 42.059 -0.354 0.000 1.263 90 L HN 0.510 nan 8.230 nan 0.000 0.410 91 R N 3.456 123.861 120.500 -0.159 0.000 2.513 91 R HA 0.549 4.889 4.340 0.000 0.000 0.301 91 R C -1.242 175.020 176.300 -0.063 0.000 0.968 91 R CA -0.481 55.596 56.100 -0.039 0.000 0.872 91 R CB 1.406 31.815 30.300 0.181 0.000 1.177 91 R HN 0.684 nan 8.270 nan 0.000 0.444 92 E N 4.908 125.007 120.200 -0.168 0.000 2.165 92 E HA 0.332 4.682 4.350 0.000 0.000 0.266 92 E C -1.040 175.305 176.600 -0.425 0.000 0.889 92 E CA -0.760 55.455 56.400 -0.310 0.000 0.756 92 E CB 1.710 31.122 29.700 -0.480 0.000 1.131 92 E HN 0.353 nan 8.360 nan 0.000 0.411 93 I N 1.999 122.419 120.570 -0.250 0.000 2.582 93 I HA 0.364 4.534 4.170 0.000 0.000 0.292 93 I C -2.625 173.552 176.117 0.100 0.000 1.066 93 I CA -3.064 58.167 61.300 -0.115 0.000 1.053 93 I CB 1.191 39.178 38.000 -0.021 0.000 1.241 93 I HN 0.231 nan 8.210 nan 0.000 0.421 94 P HA 0.191 nan 4.420 nan 0.000 0.268 94 P C -2.305 175.081 177.300 0.142 0.000 1.204 94 P CA -0.610 62.670 63.100 0.299 0.000 0.768 94 P CB -0.417 31.425 31.700 0.236 0.000 0.842 104 Q N 5.402 125.202 119.800 0.000 0.000 2.337 104 Q HA 0.759 5.100 4.340 0.000 0.000 0.255 104 Q C -0.617 175.383 176.000 -0.001 0.000 0.997 104 Q CA 0.065 55.868 55.803 0.001 0.000 0.925 104 Q CB 1.385 30.120 28.738 -0.005 0.000 1.212 104 Q HN 0.760 nan 8.270 nan 0.000 0.436 105 I N 1.957 122.529 120.570 0.003 0.000 2.362 105 I HA 0.758 4.928 4.170 0.000 0.000 0.289 105 I C 0.202 176.308 176.117 -0.019 0.000 0.994 105 I CA -0.871 60.428 61.300 -0.002 0.000 1.158 105 I CB 1.779 39.784 38.000 0.009 0.000 1.315 105 I HN 0.765 nan 8.210 nan 0.000 0.451 106 A N 6.921 129.716 122.820 -0.041 0.000 2.479 106 A HA 0.863 5.183 4.320 0.000 0.000 0.296 106 A C -1.023 176.500 177.584 -0.102 0.000 1.121 106 A CA -0.652 51.330 52.037 -0.093 0.000 0.743 106 A CB 1.458 20.416 19.000 -0.071 0.000 1.323 106 A HN 0.642 nan 8.150 nan 0.000 0.415 107 L N 0.793 121.912 121.223 -0.174 0.000 2.276 107 L HA 0.514 4.854 4.340 0.000 0.000 0.286 107 L C -0.361 176.441 176.870 -0.114 0.000 1.061 107 L CA -0.519 54.241 54.840 -0.133 0.000 0.807 107 L CB 0.837 42.801 42.059 -0.158 0.000 1.177 107 L HN 0.771 nan 8.230 nan 0.000 0.429 108 C N 0.073 119.323 119.300 -0.084 0.000 2.482 108 C HA 0.849 5.309 4.460 0.000 0.000 0.317 108 C C 0.045 174.966 174.990 -0.114 0.000 1.197 108 C CA -0.564 58.394 59.018 -0.100 0.000 1.432 108 C CB 0.825 28.533 27.740 -0.053 0.000 2.062 108 C HN 0.777 nan 8.230 nan 0.000 0.471 109 T N 3.098 117.547 114.554 -0.175 0.000 2.887 109 T HA 0.722 5.072 4.350 0.000 0.000 0.288 109 T C -0.829 173.730 174.700 -0.235 0.000 1.021 109 T CA -0.571 61.440 62.100 -0.149 0.000 1.000 109 T CB 1.430 70.235 68.868 -0.105 0.000 1.034 109 T HN 0.950 nan 8.240 nan 0.000 0.467 110 K N 2.787 123.107 120.400 -0.133 0.000 2.565 110 K HA 0.594 4.914 4.320 0.000 0.000 0.249 110 K C -1.530 175.088 176.600 0.029 0.000 0.958 110 K CA -0.726 55.486 56.287 -0.124 0.000 0.806 110 K CB 1.455 33.854 32.500 -0.169 0.000 1.194 110 K HN 0.494 nan 8.250 nan 0.000 0.434 111 I N 2.814 123.436 120.570 0.087 0.000 2.460 111 I HA 0.283 4.453 4.170 0.000 0.000 0.298 111 I C -0.287 175.866 176.117 0.060 0.000 0.989 111 I CA -1.133 60.234 61.300 0.111 0.000 1.173 111 I CB 1.885 39.988 38.000 0.170 0.000 1.338 111 I HN 0.510 nan 8.210 nan 0.000 0.456 112 K N 6.413 126.764 120.400 -0.082 0.000 2.227 112 K HA 0.556 4.876 4.320 0.000 0.000 0.280 112 K C -1.104 175.215 176.600 -0.468 0.000 1.041 112 K CA -0.324 55.700 56.287 -0.439 0.000 0.905 112 K CB 1.123 33.230 32.500 -0.655 0.000 1.068 112 K HN 0.425 nan 8.250 nan 0.000 0.470 113 L N 4.602 125.572 121.223 -0.423 0.000 2.298 113 L HA 0.424 4.764 4.340 0.000 0.000 0.284 113 L C -0.847 175.996 176.870 -0.045 0.000 1.013 113 L CA -0.660 54.138 54.840 -0.070 0.000 0.824 113 L CB 0.609 42.742 42.059 0.124 0.000 1.221 113 L HN 0.510 nan 8.230 nan 0.000 0.418 114 F N 2.721 122.827 119.950 0.260 0.000 2.361 114 F HA 0.217 4.744 4.527 0.000 0.000 0.364 114 F C 0.034 175.870 175.800 0.060 0.000 1.120 114 F CA -0.675 57.407 58.000 0.137 0.000 1.102 114 F CB 0.835 39.877 39.000 0.070 0.000 1.183 114 F HN 0.348 nan 8.300 nan 0.000 0.476 115 Y N 5.490 125.806 120.300 0.026 0.000 2.531 115 Y HA 0.264 4.814 4.550 0.000 0.000 0.347 115 Y C -0.013 175.760 175.900 -0.211 0.000 1.024 115 Y CA -0.725 57.058 58.100 -0.527 0.000 1.306 115 Y CB 0.199 38.505 38.460 -0.257 0.000 1.149 115 Y HN 0.489 nan 8.280 nan 0.000 0.527 116 R N 8.980 129.029 120.500 -0.752 0.000 2.310 116 R HA 0.421 4.761 4.340 0.000 0.000 0.316 116 R C -2.903 172.973 176.300 -0.707 0.000 1.004 116 R CA -2.214 53.563 56.100 -0.538 0.000 0.900 116 R CB 0.748 30.916 30.300 -0.220 0.000 1.152 116 R HN 0.428 nan 8.270 nan 0.000 0.513 117 P HA -0.004 nan 4.420 nan 0.000 0.266 117 P C 0.117 177.264 177.300 -0.255 0.000 1.195 117 P CA 0.211 63.012 63.100 -0.497 0.000 0.768 117 P CB 1.009 32.542 31.700 -0.278 0.000 0.838 118 A N 3.486 126.215 122.820 -0.153 0.000 2.019 118 A HA -0.142 4.178 4.320 0.000 0.000 0.219 118 A C 2.138 179.680 177.584 -0.070 0.000 1.164 118 A CA 1.908 53.893 52.037 -0.086 0.000 0.644 118 A CB -1.474 17.502 19.000 -0.041 0.000 0.805 118 A HN 0.565 nan 8.150 nan 0.000 0.449 119 A N 0.562 123.336 122.820 -0.076 0.000 1.978 119 A HA -0.086 4.234 4.320 0.000 0.000 0.220 119 A C 1.762 179.297 177.584 -0.081 0.000 1.170 119 A CA 1.510 53.507 52.037 -0.068 0.000 0.636 119 A CB -0.678 18.278 19.000 -0.073 0.000 0.810 119 A HN 1.122 nan 8.150 nan 0.000 0.448 120 I N -3.516 116.987 120.570 -0.112 0.000 3.816 120 I HA 0.320 4.490 4.170 0.000 0.000 0.334 120 I C 0.282 176.390 176.117 -0.015 0.000 1.551 120 I CA -0.591 60.647 61.300 -0.104 0.000 1.153 120 I CB -0.053 37.792 38.000 -0.257 0.000 1.197 120 I HN 0.033 nan 8.210 nan 0.000 0.439 121 K N 2.653 123.033 120.400 -0.033 0.000 2.436 121 K HA 0.142 4.462 4.320 0.000 0.000 0.275 121 K C 0.320 176.923 176.600 0.004 0.000 0.999 121 K CA 0.404 56.679 56.287 -0.020 0.000 0.980 121 K CB 0.707 33.192 32.500 -0.024 0.000 0.919 121 K HN 0.509 nan 8.250 nan 0.000 0.484 122 T N -0.272 114.273 114.554 -0.014 0.000 2.923 122 T HA 0.598 4.948 4.350 0.000 0.000 0.281 122 T C 0.071 174.793 174.700 0.037 0.000 0.995 122 T CA -1.019 61.085 62.100 0.006 0.000 0.985 122 T CB 1.255 70.103 68.868 -0.033 0.000 1.114 122 T HN 0.690 nan 8.240 nan 0.000 0.548 123 R N 0.610 121.145 120.500 0.058 0.000 2.540 123 R HA 0.649 4.989 4.340 0.000 0.000 0.287 123 R C -2.015 174.340 176.300 0.091 0.000 0.980 123 R CA -1.955 54.183 56.100 0.063 0.000 0.966 123 R CB -1.117 29.213 30.300 0.051 0.000 1.106 123 R HN 0.717 nan 8.270 nan 0.000 0.480 124 P HA -0.107 nan 4.420 nan 0.000 0.218 124 P C 0.696 178.067 177.300 0.117 0.000 1.148 124 P CA 1.919 65.111 63.100 0.153 0.000 0.822 124 P CB 0.193 31.967 31.700 0.123 0.000 0.784 125 N N 0.076 118.817 118.700 0.067 0.000 2.758 125 N HA 0.108 4.848 4.740 0.000 0.000 0.293 125 N C -0.102 175.432 175.510 0.041 0.000 1.273 125 N CA -0.261 52.814 53.050 0.041 0.000 1.022 125 N CB -0.602 37.897 38.487 0.019 0.000 1.334 125 N HN 0.244 nan 8.380 nan 0.000 0.519 126 E N 0.401 120.637 120.200 0.059 0.000 2.241 126 E HA 0.412 4.762 4.350 0.000 0.000 0.263 126 E C -1.781 174.835 176.600 0.026 0.000 0.882 126 E CA -0.415 56.023 56.400 0.063 0.000 0.769 126 E CB 1.823 31.586 29.700 0.104 0.000 1.185 126 E HN 0.095 nan 8.360 nan 0.000 0.415 127 V N 6.714 126.605 119.914 -0.037 0.000 2.275 127 V HA 0.109 4.229 4.120 0.000 0.000 0.272 127 V C 0.416 176.407 176.094 -0.172 0.000 1.028 127 V CA -0.555 61.621 62.300 -0.206 0.000 0.810 127 V CB -0.075 31.650 31.823 -0.163 0.000 1.043 127 V HN 0.806 nan 8.190 nan 0.000 0.453 128 W N 3.229 124.447 121.300 -0.136 0.000 2.678 128 W HA 0.013 4.674 4.660 0.000 0.000 0.256 128 W C 1.220 177.656 176.519 -0.138 0.000 1.280 128 W CA 0.188 57.471 57.345 -0.104 0.000 1.345 128 W CB -0.401 29.022 29.460 -0.061 0.000 1.118 128 W HN 0.467 nan 8.180 nan 0.000 0.629 129 Q N 1.463 120.849 119.800 -0.690 0.000 2.488 129 Q HA -0.113 4.227 4.340 0.000 0.000 0.211 129 Q C 1.228 176.992 176.000 -0.393 0.000 0.967 129 Q CA 1.570 56.981 55.803 -0.653 0.000 0.926 129 Q CB -0.564 27.368 28.738 -1.343 0.000 0.992 129 Q HN 0.543 nan 8.270 nan 0.000 0.506 130 D N -0.831 119.406 120.400 -0.272 0.000 2.319 130 D HA -0.102 4.538 4.640 0.000 0.000 0.230 130 D C 0.671 176.898 176.300 -0.123 0.000 1.094 130 D CA 0.238 54.115 54.000 -0.206 0.000 0.856 130 D CB 0.029 40.722 40.800 -0.178 0.000 0.915 130 D HN 0.233 nan 8.370 nan 0.000 0.517 131 Q N -0.134 119.636 119.800 -0.050 0.000 2.247 131 Q HA 0.256 4.596 4.340 0.000 0.000 0.204 131 Q C 0.372 176.397 176.000 0.042 0.000 0.872 131 Q CA -0.284 55.524 55.803 0.008 0.000 0.951 131 Q CB 0.920 29.690 28.738 0.053 0.000 1.099 131 Q HN 0.344 nan 8.270 nan 0.000 0.501 132 L N 1.569 122.826 121.223 0.056 0.000 2.456 132 L HA 0.121 4.461 4.340 0.000 0.000 0.272 132 L C -0.140 176.875 176.870 0.240 0.000 1.189 132 L CA 0.111 55.036 54.840 0.142 0.000 0.846 132 L CB 0.468 42.647 42.059 0.201 0.000 1.111 132 L HN 0.092 nan 8.230 nan 0.000 0.475 133 I N 4.257 124.926 120.570 0.165 0.000 2.509 133 I HA 0.387 4.558 4.170 0.000 0.000 0.293 133 I C -0.129 176.007 176.117 0.033 0.000 1.020 133 I CA -0.469 60.919 61.300 0.146 0.000 1.088 133 I CB 1.870 39.921 38.000 0.085 0.000 1.267 133 I HN 0.423 nan 8.210 nan 0.000 0.430 134 L N 5.907 127.100 121.223 -0.051 0.000 2.296 134 L HA 0.449 4.789 4.340 0.000 0.000 0.286 134 L C -0.053 176.840 176.870 0.037 0.000 1.023 134 L CA -0.538 54.205 54.840 -0.161 0.000 0.812 134 L CB 1.171 42.905 42.059 -0.543 0.000 1.223 134 L HN 0.499 nan 8.230 nan 0.000 0.421 135 N N 3.188 121.952 118.700 0.107 0.000 2.424 135 N HA 0.251 4.991 4.740 0.000 0.000 0.271 135 N C -0.786 174.819 175.510 0.158 0.000 0.985 135 N CA -0.660 52.458 53.050 0.113 0.000 0.921 135 N CB 2.118 40.644 38.487 0.066 0.000 1.149 135 N HN 0.432 nan 8.380 nan 0.000 0.492 136 K N 1.311 121.775 120.400 0.107 0.000 2.349 136 K HA 0.246 4.566 4.320 0.000 0.000 0.289 136 K C 0.195 176.756 176.600 -0.065 0.000 1.064 136 K CA -0.355 55.916 56.287 -0.026 0.000 0.947 136 K CB 0.604 33.078 32.500 -0.045 0.000 1.007 136 K HN 0.347 nan 8.250 nan 0.000 0.478 137 V N -0.846 118.998 119.914 -0.117 0.000 3.074 137 V HA 0.431 4.551 4.120 0.000 0.000 0.314 137 V C 0.134 176.155 176.094 -0.122 0.000 1.117 137 V CA -1.199 61.051 62.300 -0.083 0.000 1.014 137 V CB 1.968 33.767 31.823 -0.040 0.000 1.057 137 V HN 0.602 nan 8.190 nan 0.000 0.438 138 S N 1.326 116.974 115.700 -0.085 0.000 2.596 138 S HA 0.398 4.868 4.470 0.000 0.000 0.298 138 S C 1.385 175.929 174.600 -0.094 0.000 1.255 138 S CA 1.318 59.467 58.200 -0.085 0.000 1.083 138 S CB -0.478 62.689 63.200 -0.054 0.000 0.837 138 S HN 2.671 nan 8.310 nan 0.000 0.499 139 G N 2.761 111.492 108.800 -0.114 0.000 2.148 139 G HA2 -0.052 3.909 3.960 0.000 0.000 0.254 139 G HA3 -0.052 3.909 3.960 0.000 0.000 0.254 139 G C 0.687 175.507 174.900 -0.134 0.000 0.981 139 G CA 0.289 45.325 45.100 -0.106 0.000 0.670 139 G HN 1.558 nan 8.290 nan 0.000 0.528 140 G N -1.657 107.013 108.800 -0.217 0.000 2.534 140 G HA2 0.513 4.473 3.960 0.000 0.000 0.142 140 G HA3 0.513 4.473 3.960 0.000 0.000 0.142 140 G C -1.166 173.504 174.900 -0.383 0.000 1.178 140 G CA -0.056 44.881 45.100 -0.272 0.000 1.037 140 G HN 0.892 nan 8.290 nan 0.000 0.474 141 Y N -0.138 120.144 120.300 -0.030 0.000 2.524 141 Y HA 0.758 5.308 4.550 0.000 0.000 0.347 141 Y C 0.314 176.199 175.900 -0.024 0.000 1.005 141 Y CA -0.790 57.289 58.100 -0.036 0.000 1.025 141 Y CB 2.429 40.857 38.460 -0.054 0.000 1.275 141 Y HN 0.525 nan 8.280 nan 0.000 0.460 142 R N 3.494 124.083 120.500 0.147 0.000 2.239 142 R HA 0.542 4.882 4.340 0.000 0.000 0.332 142 R C -1.459 174.881 176.300 0.066 0.000 0.988 142 R CA -0.317 55.832 56.100 0.082 0.000 0.859 142 R CB 0.220 30.551 30.300 0.051 0.000 1.148 142 R HN 0.695 nan 8.270 nan 0.000 0.482 143 I N 4.228 124.826 120.570 0.047 0.000 2.371 143 I HA 0.121 4.291 4.170 0.000 0.000 0.290 143 I C 0.080 176.214 176.117 0.028 0.000 1.028 143 I CA -0.130 61.179 61.300 0.014 0.000 1.345 143 I CB 1.373 39.372 38.000 -0.001 0.000 1.407 143 I HN 0.464 nan 8.210 nan 0.000 0.501 144 E N 5.127 125.345 120.200 0.030 0.000 2.175 144 E HA 0.230 4.580 4.350 0.000 0.000 0.278 144 E C -0.564 176.059 176.600 0.039 0.000 0.969 144 E CA -0.687 55.732 56.400 0.031 0.000 0.796 144 E CB 1.286 31.003 29.700 0.029 0.000 1.104 144 E HN 0.350 nan 8.360 nan 0.000 0.395 145 N N 3.961 122.677 118.700 0.027 0.000 2.707 145 N HA 0.176 4.917 4.740 0.000 0.000 0.235 145 N C -2.164 173.350 175.510 0.006 0.000 1.028 145 N CA -2.501 50.569 53.050 0.033 0.000 0.906 145 N CB 0.922 39.427 38.487 0.029 0.000 1.131 145 N HN 0.200 nan 8.380 nan 0.000 0.509 146 P HA 0.022 nan 4.420 nan 0.000 0.245 146 P C 0.217 177.496 177.300 -0.035 0.000 1.212 146 P CA 0.328 63.422 63.100 -0.011 0.000 0.774 146 P CB -0.174 31.529 31.700 0.004 0.000 0.999 147 T N -3.052 111.486 114.554 -0.026 0.000 2.881 147 T HA 0.372 4.722 4.350 0.000 0.000 0.278 147 T C -2.049 172.487 174.700 -0.273 0.000 0.982 147 T CA -1.965 60.084 62.100 -0.086 0.000 0.989 147 T CB 1.136 70.057 68.868 0.088 0.000 1.058 147 T HN -0.241 nan 8.240 nan 0.000 0.529 148 P HA 0.180 nan 4.420 nan 0.000 0.245 148 P C -0.754 175.996 177.300 -0.916 0.000 1.212 148 P CA 0.310 62.963 63.100 -0.746 0.000 0.774 148 P CB -0.269 30.859 31.700 -0.953 0.000 0.999 149 Y N -2.014 118.003 120.300 -0.471 0.000 2.457 149 Y HA 0.404 4.955 4.550 0.000 0.000 0.333 149 Y C 0.759 176.492 175.900 -0.279 0.000 1.119 149 Y CA -1.467 56.342 58.100 -0.484 0.000 1.143 149 Y CB 0.371 38.254 38.460 -0.962 0.000 1.230 149 Y HN -0.218 nan 8.280 nan 0.000 0.469 150 Y N 0.651 120.953 120.300 0.003 0.000 2.597 150 Y HA 0.312 4.862 4.550 0.000 0.000 0.336 150 Y C -0.039 175.942 175.900 0.135 0.000 1.216 150 Y CA -0.019 58.120 58.100 0.066 0.000 1.463 150 Y CB 0.408 38.937 38.460 0.116 0.000 1.303 150 Y HN 0.199 nan 8.280 nan 0.000 0.576 151 V N 3.279 123.371 119.914 0.296 0.000 2.443 151 V HA 0.219 4.340 4.120 0.000 0.000 0.293 151 V C -0.375 175.860 176.094 0.235 0.000 1.021 151 V CA -0.921 61.523 62.300 0.239 0.000 0.848 151 V CB 1.845 33.763 31.823 0.157 0.000 0.998 151 V HN 0.768 nan 8.190 nan 0.000 0.424 152 T N 5.010 119.710 114.554 0.243 0.000 2.747 152 T HA 0.401 4.751 4.350 0.000 0.000 0.301 152 T C -0.061 174.776 174.700 0.229 0.000 0.952 152 T CA -0.096 62.152 62.100 0.246 0.000 0.983 152 T CB 0.927 69.953 68.868 0.263 0.000 0.930 152 T HN 0.329 nan 8.240 nan 0.000 0.494 153 V N 5.707 125.740 119.914 0.198 0.000 2.465 153 V HA 0.365 4.485 4.120 0.000 0.000 0.279 153 V C 0.905 177.095 176.094 0.161 0.000 1.045 153 V CA -0.242 62.169 62.300 0.185 0.000 0.938 153 V CB 1.311 33.224 31.823 0.149 0.000 0.986 153 V HN 0.831 nan 8.190 nan 0.000 0.467 154 I N 2.841 123.497 120.570 0.143 0.000 3.313 154 I HA 0.345 4.516 4.170 0.000 0.000 0.233 154 I C 1.310 177.490 176.117 0.105 0.000 1.050 154 I CA 0.708 62.075 61.300 0.112 0.000 1.499 154 I CB -0.051 37.988 38.000 0.065 0.000 1.373 154 I HN 0.703 nan 8.210 nan 0.000 0.458 155 G N 0.926 109.776 108.800 0.084 0.000 2.432 155 G HA2 0.597 4.558 3.960 0.000 0.000 0.331 155 G HA3 0.597 4.558 3.960 0.000 0.000 0.331 155 G C -1.777 173.172 174.900 0.082 0.000 1.170 155 G CA -0.174 44.971 45.100 0.076 0.000 0.943 155 G HN 0.041 nan 8.290 nan 0.000 0.483 156 L N 1.226 122.496 121.223 0.080 0.000 2.409 156 L HA 0.871 5.211 4.340 0.000 0.000 0.272 156 L C 0.157 177.038 176.870 0.018 0.000 0.980 156 L CA -0.129 54.753 54.840 0.070 0.000 0.826 156 L CB 1.650 43.771 42.059 0.104 0.000 1.268 156 L HN 0.928 nan 8.230 nan 0.000 0.407 157 G N 1.802 110.498 108.800 -0.173 0.000 2.721 157 G HA2 0.474 4.434 3.960 0.000 0.000 0.296 157 G HA3 0.474 4.434 3.960 0.000 0.000 0.296 157 G C -0.114 174.225 174.900 -0.934 0.000 1.383 157 G CA -0.166 44.592 45.100 -0.570 0.000 0.788 157 G HN 0.766 nan 8.290 nan 0.000 0.500 158 G N -0.816 107.377 108.800 -1.012 0.000 3.088 158 G HA2 0.444 4.404 3.960 0.000 0.000 0.217 158 G HA3 0.444 4.404 3.960 0.000 0.000 0.217 158 G C 0.516 175.385 174.900 -0.052 0.000 1.159 158 G CA 1.127 45.961 45.100 -0.442 0.000 0.760 158 G HN 1.536 nan 8.290 nan 0.000 0.550 159 S N -1.828 113.753 115.700 -0.199 0.000 2.565 159 S HA 0.351 4.821 4.470 0.000 0.000 0.269 159 S C 0.458 174.543 174.600 -0.859 0.000 1.153 159 S CA -0.267 57.635 58.200 -0.497 0.000 0.835 159 S CB 1.922 64.958 63.200 -0.274 0.000 1.122 159 S HN 0.053 nan 8.310 nan 0.000 0.462 160 E N 1.101 120.509 120.200 -1.319 0.000 2.097 160 E HA -0.218 4.132 4.350 0.000 0.000 0.196 160 E C 2.224 178.610 176.600 -0.356 0.000 1.000 160 E CA 2.019 57.946 56.400 -0.789 0.000 0.804 160 E CB -0.529 28.853 29.700 -0.530 0.000 0.740 160 E HN 0.782 nan 8.360 nan 0.000 0.454 161 K N 1.114 121.341 120.400 -0.289 0.000 2.009 161 K HA -0.268 4.053 4.320 0.000 0.000 0.210 161 K C 1.904 178.419 176.600 -0.141 0.000 1.049 161 K CA 1.956 58.140 56.287 -0.171 0.000 0.929 161 K CB -1.263 31.157 32.500 -0.133 0.000 0.714 161 K HN 0.432 nan 8.250 nan 0.000 0.440 162 Q N -0.625 119.081 119.800 -0.157 0.000 2.124 162 Q HA -0.068 4.273 4.340 0.000 0.000 0.202 162 Q C 2.325 178.271 176.000 -0.091 0.000 0.977 162 Q CA 1.590 57.325 55.803 -0.113 0.000 0.850 162 Q CB -0.323 28.338 28.738 -0.127 0.000 0.901 162 Q HN 0.595 nan 8.270 nan 0.000 0.429 163 A N 0.491 123.248 122.820 -0.104 0.000 1.930 163 A HA -0.154 4.166 4.320 0.000 0.000 0.217 163 A C 2.037 179.599 177.584 -0.038 0.000 1.175 163 A CA 1.773 53.788 52.037 -0.036 0.000 0.627 163 A CB -1.079 17.941 19.000 0.033 0.000 0.815 163 A HN 0.653 nan 8.150 nan 0.000 0.443 164 E N 0.220 120.378 120.200 -0.070 0.000 2.204 164 E HA -0.167 4.184 4.350 0.000 0.000 0.194 164 E C 1.694 178.256 176.600 -0.063 0.000 0.989 164 E CA 1.268 57.628 56.400 -0.067 0.000 0.824 164 E CB -0.710 28.942 29.700 -0.080 0.000 0.756 164 E HN 0.839 nan 8.360 nan 0.000 0.477 165 E N -0.176 119.988 120.200 -0.060 0.000 2.150 165 E HA 0.033 4.383 4.350 0.000 0.000 0.193 165 E C 1.436 178.000 176.600 -0.060 0.000 0.985 165 E CA 0.113 56.480 56.400 -0.056 0.000 0.814 165 E CB -0.211 29.463 29.700 -0.043 0.000 0.752 165 E HN 0.515 nan 8.360 nan 0.000 0.466 166 G N 1.304 110.081 108.800 -0.038 0.000 2.138 166 G HA2 -0.177 3.783 3.960 0.000 0.000 0.244 166 G HA3 -0.177 3.783 3.960 0.000 0.000 0.244 166 G C 0.019 174.853 174.900 -0.110 0.000 1.166 166 G CA 0.102 45.186 45.100 -0.027 0.000 0.902 166 G HN 0.166 nan 8.290 nan 0.000 0.460 167 E N 1.047 121.107 120.200 -0.233 0.000 2.415 167 E HA 0.200 4.550 4.350 0.000 0.000 0.197 167 E C -0.104 176.075 176.600 -0.701 0.000 1.007 167 E CA 0.257 56.328 56.400 -0.548 0.000 0.890 167 E CB 0.401 29.596 29.700 -0.841 0.000 0.891 167 E HN 0.495 nan 8.360 nan 0.000 0.496 168 F N 0.722 120.694 119.950 0.036 0.000 2.598 168 F HA 0.351 4.878 4.527 0.000 0.000 0.327 168 F C 0.142 175.977 175.800 0.058 0.000 1.057 168 F CA -1.418 56.609 58.000 0.044 0.000 0.957 168 F CB 1.045 40.070 39.000 0.041 0.000 1.278 168 F HN -0.306 nan 8.300 nan 0.000 0.484 169 E N 0.863 121.230 120.200 0.279 0.000 2.081 169 E HA 0.220 4.570 4.350 0.000 0.000 0.270 169 E C 0.929 177.640 176.600 0.185 0.000 1.180 169 E CA 0.521 57.042 56.400 0.201 0.000 0.926 169 E CB 0.563 30.375 29.700 0.187 0.000 1.035 169 E HN 0.928 nan 8.360 nan 0.000 0.418 170 T N 2.199 116.854 114.554 0.169 0.000 2.569 170 T HA -0.094 4.256 4.350 0.000 0.000 0.263 170 T C 0.796 175.572 174.700 0.126 0.000 1.074 170 T CA 1.279 63.465 62.100 0.142 0.000 1.176 170 T CB 0.126 69.075 68.868 0.135 0.000 0.863 170 T HN 0.287 nan 8.240 nan 0.000 0.410 171 V N 0.084 120.078 119.914 0.132 0.000 2.962 171 V HA 0.710 4.830 4.120 0.000 0.000 0.313 171 V C -1.518 174.672 176.094 0.160 0.000 1.099 171 V CA -0.993 61.386 62.300 0.132 0.000 0.971 171 V CB 1.984 33.876 31.823 0.115 0.000 1.028 171 V HN 0.693 nan 8.190 nan 0.000 0.430 172 M N 5.642 125.348 119.600 0.176 0.000 2.078 172 M HA 0.566 5.046 4.480 0.000 0.000 0.320 172 M C -1.834 174.604 176.300 0.230 0.000 0.969 172 M CA -0.580 54.857 55.300 0.228 0.000 0.929 172 M CB 1.194 33.953 32.600 0.264 0.000 1.504 172 M HN 0.605 nan 8.290 nan 0.000 0.419 173 L N 3.464 124.814 121.223 0.211 0.000 2.276 173 L HA 0.393 4.733 4.340 0.000 0.000 0.286 173 L C 0.407 177.348 176.870 0.119 0.000 1.061 173 L CA -0.198 54.731 54.840 0.147 0.000 0.807 173 L CB 1.593 43.712 42.059 0.101 0.000 1.177 173 L HN 0.664 nan 8.230 nan 0.000 0.429 174 S N 3.744 119.455 115.700 0.019 0.000 2.593 174 S HA 0.249 4.719 4.470 0.000 0.000 0.269 174 S C -2.246 172.141 174.600 -0.354 0.000 1.334 174 S CA -0.917 57.110 58.200 -0.288 0.000 1.015 174 S CB 0.619 63.744 63.200 -0.126 0.000 0.912 174 S HN 0.375 nan 8.310 nan 0.000 0.541 175 P HA 0.059 nan 4.420 nan 0.000 0.264 175 P C -0.469 176.694 177.300 -0.228 0.000 1.183 175 P CA 0.329 63.199 63.100 -0.384 0.000 0.763 175 P CB 0.101 31.534 31.700 -0.444 0.000 0.807 176 R N -0.227 120.174 120.500 -0.165 0.000 3.188 176 R HA -0.121 4.219 4.340 0.000 0.000 0.247 176 R C 0.032 176.286 176.300 -0.077 0.000 0.918 176 R CA 0.836 56.871 56.100 -0.108 0.000 0.629 176 R CB -2.228 28.006 30.300 -0.110 0.000 1.087 176 R HN 0.749 nan 8.270 nan 0.000 0.462 177 S N -1.332 114.335 115.700 -0.056 0.000 2.671 177 S HA 0.658 5.128 4.470 0.000 0.000 0.277 177 S C -0.853 173.744 174.600 -0.005 0.000 1.165 177 S CA -1.217 56.965 58.200 -0.031 0.000 0.822 177 S CB 2.981 66.159 63.200 -0.036 0.000 1.150 177 S HN 0.247 nan 8.310 nan 0.000 0.479 178 E N -0.092 120.112 120.200 0.007 0.000 2.288 178 E HA 0.547 4.897 4.350 0.000 0.000 0.268 178 E C -1.395 175.222 176.600 0.030 0.000 0.885 178 E CA -0.623 55.789 56.400 0.020 0.000 0.767 178 E CB 2.341 32.051 29.700 0.018 0.000 1.220 178 E HN 0.589 nan 8.360 nan 0.000 0.427 179 Q N 0.744 120.568 119.800 0.039 0.000 2.345 179 Q HA 0.332 4.672 4.340 0.000 0.000 0.275 179 Q C -1.506 174.526 176.000 0.052 0.000 1.063 179 Q CA -0.562 55.269 55.803 0.048 0.000 0.819 179 Q CB 2.515 31.289 28.738 0.060 0.000 1.356 179 Q HN 0.413 nan 8.270 nan 0.000 0.418 180 T N 2.016 116.599 114.554 0.049 0.000 2.744 180 T HA 0.436 4.786 4.350 0.000 0.000 0.291 180 T C -0.517 174.220 174.700 0.062 0.000 0.957 180 T CA -0.465 61.666 62.100 0.052 0.000 1.002 180 T CB 0.626 69.515 68.868 0.034 0.000 0.919 180 T HN 0.393 nan 8.240 nan 0.000 0.468 181 V N -0.033 119.932 119.914 0.084 0.000 2.555 181 V HA 0.942 5.062 4.120 0.000 0.000 0.302 181 V C 0.010 176.154 176.094 0.083 0.000 1.038 181 V CA -1.371 60.983 62.300 0.089 0.000 0.887 181 V CB 0.789 32.677 31.823 0.108 0.000 0.991 181 V HN 0.880 nan 8.190 nan 0.000 0.434 182 K N 2.069 122.504 120.400 0.059 0.000 2.339 182 K HA 0.716 5.037 4.320 0.000 0.000 0.286 182 K C 0.191 176.823 176.600 0.053 0.000 1.050 182 K CA 0.426 56.731 56.287 0.031 0.000 0.956 182 K CB 0.673 33.183 32.500 0.017 0.000 0.990 182 K HN 1.971 nan 8.250 nan 0.000 0.475 183 S N 0.482 116.193 115.700 0.018 0.000 2.552 183 S HA 0.699 5.169 4.470 0.000 0.000 0.272 183 S C -0.656 173.864 174.600 -0.133 0.000 1.150 183 S CA -0.038 58.186 58.200 0.040 0.000 0.849 183 S CB 1.177 64.514 63.200 0.229 0.000 1.113 183 S HN 1.713 nan 8.310 nan 0.000 0.458 184 A N 2.562 125.251 122.820 -0.218 0.000 2.445 184 A HA 0.431 4.752 4.320 0.000 0.000 0.242 184 A C 0.299 177.474 177.584 -0.681 0.000 1.075 184 A CA -0.042 51.742 52.037 -0.422 0.000 0.777 184 A CB -0.486 18.256 19.000 -0.430 0.000 1.013 184 A HN 0.931 nan 8.150 nan 0.000 0.493 185 N N 0.752 119.145 118.700 -0.511 0.000 2.420 185 N HA 0.333 5.073 4.740 0.000 0.000 0.262 185 N C -1.242 174.073 175.510 -0.326 0.000 1.144 185 N CA 0.120 52.914 53.050 -0.428 0.000 0.952 185 N CB 0.020 38.326 38.487 -0.302 0.000 1.081 185 N HN 0.500 nan 8.380 nan 0.000 0.480 186 Y N 2.227 122.630 120.300 0.172 0.000 2.361 186 Y HA 0.272 4.823 4.550 0.000 0.000 0.332 186 Y C 1.334 177.316 175.900 0.137 0.000 1.101 186 Y CA -0.817 57.377 58.100 0.156 0.000 1.137 186 Y CB 1.418 39.988 38.460 0.184 0.000 1.207 186 Y HN 0.598 nan 8.280 nan 0.000 0.463 187 N N 0.282 119.141 118.700 0.265 0.000 2.120 187 N HA -0.114 4.626 4.740 0.000 0.000 0.188 187 N C -0.051 175.559 175.510 0.167 0.000 1.024 187 N CA 1.583 54.737 53.050 0.173 0.000 0.852 187 N CB 0.138 38.706 38.487 0.134 0.000 1.003 187 N HN 0.653 nan 8.380 nan 0.000 0.424 188 T N -0.507 114.162 114.554 0.192 0.000 3.060 188 T HA 0.400 4.750 4.350 0.000 0.000 0.367 188 T C -2.989 171.777 174.700 0.109 0.000 1.229 188 T CA -2.202 59.969 62.100 0.118 0.000 1.104 188 T CB 1.654 70.605 68.868 0.138 0.000 1.083 188 T HN -0.140 nan 8.240 nan 0.000 0.524 189 P HA 0.367 nan 4.420 nan 0.000 0.275 189 P C -1.244 176.017 177.300 -0.064 0.000 1.227 189 P CA -0.383 62.736 63.100 0.031 0.000 0.781 189 P CB 0.366 32.005 31.700 -0.100 0.000 0.906 190 Y N 2.132 122.440 120.300 0.013 0.000 2.477 190 Y HA 0.561 5.111 4.550 0.000 0.000 0.347 190 Y C 0.054 175.993 175.900 0.064 0.000 0.981 190 Y CA -0.998 57.151 58.100 0.083 0.000 1.033 190 Y CB 2.087 40.543 38.460 -0.007 0.000 1.245 190 Y HN 0.201 nan 8.280 nan 0.000 0.455 191 L N 1.350 122.765 121.223 0.321 0.000 2.455 191 L HA 0.891 5.232 4.340 0.000 0.000 0.264 191 L C -0.841 176.173 176.870 0.240 0.000 0.968 191 L CA -1.105 53.874 54.840 0.231 0.000 0.827 191 L CB 1.886 44.056 42.059 0.186 0.000 1.317 191 L HN 0.464 nan 8.230 nan 0.000 0.407 192 S N 2.222 118.020 115.700 0.163 0.000 2.549 192 S HA 0.882 5.352 4.470 0.000 0.000 0.297 192 S C -0.670 174.027 174.600 0.162 0.000 1.115 192 S CA -0.460 57.797 58.200 0.095 0.000 1.059 192 S CB 1.117 64.318 63.200 0.002 0.000 1.046 192 S HN 0.984 nan 8.310 nan 0.000 0.506 193 Y N -0.643 119.671 120.300 0.022 0.000 2.634 193 Y HA 0.803 5.353 4.550 0.000 0.000 0.340 193 Y C -1.104 174.798 175.900 0.003 0.000 1.058 193 Y CA -1.758 56.353 58.100 0.019 0.000 1.081 193 Y CB 0.810 39.268 38.460 -0.004 0.000 1.295 193 Y HN 0.584 nan 8.280 nan 0.000 0.487 194 I N 3.260 123.916 120.570 0.145 0.000 2.385 194 I HA 0.250 4.420 4.170 0.000 0.000 0.294 194 I C -0.414 175.771 176.117 0.113 0.000 0.988 194 I CA -0.664 60.664 61.300 0.046 0.000 1.265 194 I CB 1.278 39.339 38.000 0.101 0.000 1.388 194 I HN 0.829 nan 8.210 nan 0.000 0.480 195 N N 3.547 122.248 118.700 0.003 0.000 2.495 195 N HA 0.150 4.890 4.740 0.000 0.000 0.294 195 N C 0.230 175.691 175.510 -0.081 0.000 1.276 195 N CA -0.427 52.615 53.050 -0.013 0.000 0.973 195 N CB 0.372 38.845 38.487 -0.024 0.000 1.143 195 N HN 0.361 nan 8.380 nan 0.000 0.589 196 D N -1.568 118.664 120.400 -0.280 0.000 2.224 196 D HA -0.064 4.576 4.640 0.000 0.000 0.205 196 D C 0.703 176.778 176.300 -0.374 0.000 0.965 196 D CA 1.211 54.997 54.000 -0.356 0.000 0.852 196 D CB -0.255 40.232 40.800 -0.522 0.000 0.947 196 D HN 0.577 nan 8.370 nan 0.000 0.494 197 Y N -0.706 119.615 120.300 0.034 0.000 2.490 197 Y HA 0.311 4.862 4.550 0.000 0.000 0.281 197 Y C 1.901 177.813 175.900 0.020 0.000 1.174 197 Y CA 0.130 58.245 58.100 0.025 0.000 1.295 197 Y CB 0.325 38.787 38.460 0.002 0.000 1.062 197 Y HN -0.021 nan 8.280 nan 0.000 0.522 198 G N -0.193 108.666 108.800 0.097 0.000 2.176 198 G HA2 -0.239 3.721 3.960 0.000 0.000 0.253 198 G HA3 -0.239 3.721 3.960 0.000 0.000 0.253 198 G C 0.739 175.663 174.900 0.039 0.000 0.979 198 G CA -0.180 44.964 45.100 0.073 0.000 0.641 198 G HN 0.742 nan 8.290 nan 0.000 0.530 199 G N -0.379 108.442 108.800 0.035 0.000 2.616 199 G HA2 0.573 4.533 3.960 0.000 0.000 0.268 199 G HA3 0.573 4.533 3.960 0.000 0.000 0.268 199 G C 0.336 175.166 174.900 -0.116 0.000 1.213 199 G CA -0.299 44.783 45.100 -0.029 0.000 0.926 199 G HN 0.830 nan 8.290 nan 0.000 0.523 200 R N 0.848 121.250 120.500 -0.163 0.000 2.585 200 R HA 0.272 4.613 4.340 0.000 0.000 0.278 200 R C -2.904 173.205 176.300 -0.319 0.000 1.663 200 R CA -1.404 54.548 56.100 -0.246 0.000 1.592 200 R CB 1.181 31.396 30.300 -0.142 0.000 1.200 200 R HN 0.262 nan 8.270 nan 0.000 0.611 201 P HA 0.111 nan 4.420 nan 0.000 0.272 201 P C -0.229 176.884 177.300 -0.312 0.000 1.230 201 P CA -0.440 62.415 63.100 -0.408 0.000 0.788 201 P CB 0.885 32.343 31.700 -0.405 0.000 0.949 202 V N 2.495 122.358 119.914 -0.084 0.000 2.459 202 V HA 0.365 4.485 4.120 0.000 0.000 0.295 202 V C 0.217 176.385 176.094 0.124 0.000 1.029 202 V CA -0.588 61.745 62.300 0.055 0.000 0.874 202 V CB 1.177 33.047 31.823 0.078 0.000 0.985 202 V HN 0.336 nan 8.190 nan 0.000 0.438 203 L N 3.881 125.211 121.223 0.179 0.000 2.325 203 L HA 0.689 5.029 4.340 0.000 0.000 0.278 203 L C 0.227 177.091 176.870 -0.010 0.000 1.023 203 L CA -0.319 54.540 54.840 0.031 0.000 0.811 203 L CB 2.179 44.188 42.059 -0.084 0.000 1.249 203 L HN 0.772 nan 8.230 nan 0.000 0.431 204 S N 0.871 116.434 115.700 -0.228 0.000 2.472 204 S HA 0.727 5.197 4.470 0.000 0.000 0.303 204 S C -0.808 173.539 174.600 -0.422 0.000 1.099 204 S CA -0.700 57.232 58.200 -0.446 0.000 1.077 204 S CB 1.153 64.047 63.200 -0.509 0.000 1.031 204 S HN 0.245 nan 8.310 nan 0.000 0.487 205 F N 1.391 121.134 119.950 -0.344 0.000 2.432 205 F HA 0.575 5.102 4.527 0.000 0.000 0.329 205 F C 0.335 176.041 175.800 -0.157 0.000 1.076 205 F CA -1.309 56.574 58.000 -0.195 0.000 1.018 205 F CB 1.125 40.026 39.000 -0.165 0.000 1.201 205 F HN 0.396 nan 8.300 nan 0.000 0.489 206 I N 2.515 123.124 120.570 0.066 0.000 2.389 206 I HA 0.254 4.424 4.170 0.000 0.000 0.288 206 I C -0.717 175.449 176.117 0.081 0.000 0.999 206 I CA -0.428 60.897 61.300 0.041 0.000 1.129 206 I CB 1.253 39.255 38.000 0.002 0.000 1.288 206 I HN 0.519 nan 8.210 nan 0.000 0.444 207 c N 5.546 124.193 118.600 0.078 0.000 2.370 207 c HA 0.437 5.007 4.570 0.000 0.000 0.354 207 c C 0.531 174.656 174.090 0.058 0.000 1.218 207 c CA -0.706 55.672 56.329 0.081 0.000 2.154 207 c CB 0.540 43.106 42.510 0.095 0.000 2.391 207 c HN 0.641 nan 8.230 nan 0.000 0.540 208 N N 1.456 120.189 118.700 0.054 0.000 2.762 208 N HA 0.413 5.154 4.740 0.000 0.000 0.252 208 N C 0.601 176.134 175.510 0.039 0.000 1.269 208 N CA 0.722 53.796 53.050 0.040 0.000 0.799 208 N CB 1.342 39.849 38.487 0.034 0.000 1.173 208 N HN 1.137 nan 8.380 nan 0.000 0.516 209 G N 1.887 110.709 108.800 0.037 0.000 2.609 209 G HA2 -0.396 3.564 3.960 0.000 0.000 0.288 209 G HA3 -0.396 3.564 3.960 0.000 0.000 0.288 209 G C 0.946 175.868 174.900 0.036 0.000 1.211 209 G CA 0.656 45.774 45.100 0.030 0.000 0.963 209 G HN 0.550 nan 8.290 nan 0.000 0.541 210 S N 0.479 116.198 115.700 0.032 0.000 2.527 210 S HA 0.372 4.842 4.470 0.000 0.000 0.222 210 S C 1.045 175.680 174.600 0.058 0.000 0.985 210 S CA 1.166 59.388 58.200 0.037 0.000 0.921 210 S CB 0.288 63.502 63.200 0.024 0.000 0.772 210 S HN 0.690 nan 8.310 nan 0.000 0.529 211 R N 0.105 120.641 120.500 0.060 0.000 2.534 211 R HA 0.618 4.958 4.340 0.000 0.000 0.301 211 R C -1.505 174.846 176.300 0.084 0.000 0.961 211 R CA -0.612 55.529 56.100 0.069 0.000 0.871 211 R CB 1.720 32.052 30.300 0.054 0.000 1.170 211 R HN 0.255 nan 8.270 nan 0.000 0.446 212 c N 1.671 120.329 118.600 0.098 0.000 2.408 212 c HA 0.659 5.229 4.570 0.000 0.000 0.321 212 c C 0.258 174.517 174.090 0.282 0.000 1.245 212 c CA -0.936 55.483 56.329 0.150 0.000 1.523 212 c CB 1.086 43.665 42.510 0.114 0.000 2.178 212 c HN 0.905 nan 8.230 nan 0.000 0.488 213 S N 1.074 116.922 115.700 0.247 0.000 2.677 213 S HA 0.769 5.239 4.470 0.000 0.000 0.304 213 S C -0.723 173.823 174.600 -0.091 0.000 1.108 213 S CA -0.649 57.653 58.200 0.170 0.000 0.944 213 S CB 0.868 64.099 63.200 0.051 0.000 1.127 213 S HN 0.562 nan 8.310 nan 0.000 0.511 214 V N 2.397 122.080 119.914 -0.385 0.000 2.529 214 V HA 0.178 4.298 4.120 0.000 0.000 0.292 214 V C 1.067 176.965 176.094 -0.328 0.000 1.028 214 V CA -0.168 61.730 62.300 -0.670 0.000 1.074 214 V CB 0.217 31.658 31.823 -0.637 0.000 0.958 214 V HN 0.923 nan 8.190 nan 0.000 0.481 215 K N 0.000 120.223 120.400 -0.296 0.000 2.780 215 K HA 0.000 4.320 4.320 0.000 0.000 0.191 215 K CA 0.000 56.186 56.287 -0.168 0.000 0.838 215 K CB 0.000 32.412 32.500 -0.147 0.000 1.064 215 K HN 0.000 nan 8.250 nan 0.000 0.543