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 3n9u_1_B DATA FIRST_RESID 27 DATA SEQUENCE QTKPLTLERT INLYPLTNYT FGTKEPLYEK DSSVAARFQR MREEFDKIGM DATA SEQUENCE RRTVEGVLIV HEHRLPHVLL LQLGTTFFKL PGGELNPGED EVEGLKRLMT DATA SEQUENCE EILGRQDGVL QDWVIDDCIG NWWRPNFEPP QYPYIPAHIT KPKEHKKLFL DATA SEQUENCE VQLQEKALFA VPKNYKLVAA PLFELYDNAP GYGPIISSLP QLLSRFNFIY DATA SEQUENCE N 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 27 Q HA 0.000 nan 4.340 nan 0.000 0.214 27 Q C 0.000 176.005 176.000 0.008 0.000 1.003 27 Q CA 0.000 55.810 55.803 0.011 0.000 1.022 27 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 28 T N 0.029 114.587 114.554 0.006 0.000 2.809 28 T HA 0.109 4.459 4.350 -0.000 0.000 0.260 28 T C 0.119 174.820 174.700 0.002 0.000 1.039 28 T CA 1.227 63.330 62.100 0.004 0.000 1.141 28 T CB 0.018 68.888 68.868 0.003 0.000 0.869 28 T HN 0.417 nan 8.240 nan 0.000 0.437 29 K N 2.020 122.420 120.400 -0.000 0.000 2.154 29 K HA 0.346 4.666 4.320 -0.000 0.000 0.264 29 K C -2.624 173.974 176.600 -0.002 0.000 1.008 29 K CA -1.974 54.310 56.287 -0.004 0.000 0.937 29 K CB 0.662 33.156 32.500 -0.009 0.000 1.002 29 K HN 0.176 nan 8.250 nan 0.000 0.469 30 P HA -0.055 nan 4.420 nan 0.000 0.266 30 P C 0.501 177.799 177.300 -0.003 0.000 1.193 30 P CA 0.246 63.346 63.100 -0.002 0.000 0.770 30 P CB 0.430 32.128 31.700 -0.004 0.000 0.836 31 L N 1.515 122.741 121.223 0.005 0.000 2.265 31 L HA -0.166 4.174 4.340 -0.000 0.000 0.215 31 L C 2.207 179.075 176.870 -0.002 0.000 1.117 31 L CA 1.938 56.783 54.840 0.010 0.000 0.782 31 L CB -1.107 40.968 42.059 0.026 0.000 0.914 31 L HN 0.513 nan 8.230 nan 0.000 0.441 32 T N -2.971 111.579 114.554 -0.008 0.000 2.951 32 T HA -0.091 4.259 4.350 -0.000 0.000 0.268 32 T C 1.694 176.367 174.700 -0.045 0.000 1.073 32 T CA 0.772 62.859 62.100 -0.022 0.000 1.134 32 T CB -0.151 68.710 68.868 -0.013 0.000 0.884 32 T HN 0.259 nan 8.240 nan 0.000 0.479 33 L N -0.169 121.031 121.223 -0.039 0.000 2.354 33 L HA 0.397 4.737 4.340 -0.000 0.000 0.212 33 L C 1.160 177.994 176.870 -0.061 0.000 1.091 33 L CA 0.464 55.276 54.840 -0.048 0.000 0.828 33 L CB 0.312 42.351 42.059 -0.033 0.000 0.973 33 L HN 0.301 nan 8.230 nan 0.000 0.461 34 E N 0.465 120.634 120.200 -0.051 0.000 2.378 34 E HA 0.229 4.579 4.350 -0.000 0.000 0.282 34 E C -1.187 175.392 176.600 -0.034 0.000 0.910 34 E CA -0.536 55.831 56.400 -0.055 0.000 0.816 34 E CB 1.474 31.153 29.700 -0.035 0.000 1.359 34 E HN -0.131 nan 8.360 nan 0.000 0.397 35 R N 2.258 122.730 120.500 -0.046 0.000 2.295 35 R HA 0.388 4.728 4.340 -0.000 0.000 0.324 35 R C -1.187 175.154 176.300 0.067 0.000 0.968 35 R CA -0.047 56.077 56.100 0.039 0.000 0.837 35 R CB 1.420 31.775 30.300 0.090 0.000 1.133 35 R HN 0.255 nan 8.270 nan 0.000 0.450 36 T N 5.551 120.135 114.554 0.051 0.000 2.829 36 T HA 0.530 4.880 4.350 -0.000 0.000 0.282 36 T C -0.351 174.367 174.700 0.030 0.000 0.990 36 T CA -0.393 61.720 62.100 0.021 0.000 1.028 36 T CB 0.625 69.500 68.868 0.012 0.000 0.951 36 T HN 0.324 nan 8.240 nan 0.000 0.460 37 I N 3.318 123.891 120.570 0.005 0.000 2.533 37 I HA 0.312 4.482 4.170 -0.000 0.000 0.290 37 I C -0.329 175.818 176.117 0.051 0.000 1.056 37 I CA -0.912 60.410 61.300 0.037 0.000 1.057 37 I CB 2.094 40.107 38.000 0.023 0.000 1.240 37 I HN 0.516 nan 8.210 nan 0.000 0.423 38 N N 6.691 125.393 118.700 0.003 0.000 2.430 38 N HA 0.418 5.158 4.740 -0.000 0.000 0.265 38 N C -0.642 174.740 175.510 -0.213 0.000 1.100 38 N CA -0.152 52.811 53.050 -0.145 0.000 0.961 38 N CB 1.515 39.926 38.487 -0.126 0.000 1.075 38 N HN 0.427 nan 8.380 nan 0.000 0.478 39 L N 2.848 123.879 121.223 -0.320 0.000 2.325 39 L HA 0.476 4.816 4.340 -0.000 0.000 0.278 39 L C -0.594 176.097 176.870 -0.298 0.000 1.023 39 L CA -0.871 53.849 54.840 -0.201 0.000 0.811 39 L CB 0.780 42.732 42.059 -0.177 0.000 1.249 39 L HN 0.375 nan 8.230 nan 0.000 0.431 40 Y N 1.477 121.937 120.300 0.267 0.000 2.509 40 Y HA 0.469 5.019 4.550 -0.000 0.000 0.341 40 Y C -2.136 173.735 175.900 -0.048 0.000 1.038 40 Y CA -2.594 55.618 58.100 0.186 0.000 1.089 40 Y CB 1.233 39.761 38.460 0.113 0.000 1.241 40 Y HN 0.369 nan 8.280 nan 0.000 0.468 41 P HA 0.001 nan 4.420 nan 0.000 0.274 41 P C 0.600 177.851 177.300 -0.080 0.000 1.231 41 P CA -0.293 62.487 63.100 -0.532 0.000 0.790 41 P CB 1.296 32.797 31.700 -0.332 0.000 0.951 42 L N 3.081 124.256 121.223 -0.080 0.000 2.127 42 L HA -0.150 4.190 4.340 -0.000 0.000 0.211 42 L C 2.174 179.144 176.870 0.166 0.000 1.089 42 L CA 2.764 57.694 54.840 0.151 0.000 0.757 42 L CB -1.990 40.055 42.059 -0.025 0.000 0.899 42 L HN 0.505 nan 8.230 nan 0.000 0.434 43 T N -3.651 110.909 114.554 0.010 0.000 2.946 43 T HA -0.152 4.198 4.350 -0.000 0.000 0.271 43 T C 1.626 176.281 174.700 -0.076 0.000 1.104 43 T CA 1.396 63.492 62.100 -0.007 0.000 1.114 43 T CB -0.716 68.133 68.868 -0.032 0.000 0.867 43 T HN 0.322 nan 8.240 nan 0.000 0.513 44 N N 0.395 118.977 118.700 -0.197 0.000 2.467 44 N HA 0.153 4.892 4.740 -0.000 0.000 0.184 44 N C -0.742 174.380 175.510 -0.647 0.000 1.106 44 N CA 0.309 53.079 53.050 -0.467 0.000 0.892 44 N CB -0.066 38.000 38.487 -0.703 0.000 0.969 44 N HN 0.568 nan 8.380 nan 0.000 0.454 45 Y N -0.907 119.361 120.300 -0.052 0.000 2.468 45 Y HA 0.440 4.990 4.550 -0.000 0.000 0.342 45 Y C 0.707 176.467 175.900 -0.234 0.000 1.021 45 Y CA -1.267 56.724 58.100 -0.181 0.000 1.079 45 Y CB 1.468 39.891 38.460 -0.060 0.000 1.226 45 Y HN -0.219 nan 8.280 nan 0.000 0.460 46 T N -1.188 113.175 114.554 -0.319 0.000 2.924 46 T HA 0.808 5.158 4.350 -0.000 0.000 0.291 46 T C -1.238 173.120 174.700 -0.569 0.000 1.045 46 T CA -0.844 61.104 62.100 -0.254 0.000 1.015 46 T CB 1.321 70.114 68.868 -0.126 0.000 1.103 46 T HN 0.286 nan 8.240 nan 0.000 0.496 47 F N -0.090 119.928 119.950 0.113 0.000 2.557 47 F HA 0.710 5.237 4.527 -0.000 0.000 0.316 47 F C 0.652 176.505 175.800 0.089 0.000 1.141 47 F CA -0.562 57.524 58.000 0.143 0.000 0.922 47 F CB 2.437 41.525 39.000 0.147 0.000 1.194 47 F HN 1.098 nan 8.300 nan 0.000 0.443 48 G N 0.413 109.343 108.800 0.217 0.000 3.108 48 G HA2 0.745 4.705 3.960 -0.000 0.000 0.268 48 G HA3 0.745 4.705 3.960 -0.000 0.000 0.268 48 G C -1.100 173.889 174.900 0.147 0.000 1.361 48 G CA -0.807 44.378 45.100 0.143 0.000 1.047 48 G HN 0.588 nan 8.290 nan 0.000 0.540 49 T N -2.221 112.392 114.554 0.099 0.000 2.916 49 T HA 0.776 5.126 4.350 -0.000 0.000 0.292 49 T C -0.361 174.375 174.700 0.060 0.000 1.055 49 T CA -0.784 61.367 62.100 0.086 0.000 1.009 49 T CB 2.456 71.367 68.868 0.070 0.000 1.118 49 T HN 0.944 nan 8.240 nan 0.000 0.497 50 K N -0.384 120.047 120.400 0.051 0.000 2.234 50 K HA 0.647 4.967 4.320 -0.000 0.000 0.263 50 K C -1.014 175.594 176.600 0.014 0.000 1.006 50 K CA -1.099 55.207 56.287 0.032 0.000 0.854 50 K CB 0.647 33.168 32.500 0.035 0.000 1.497 50 K HN 0.353 nan 8.250 nan 0.000 0.417 51 E N 2.036 122.235 120.200 -0.000 0.000 2.404 51 E HA 0.183 4.533 4.350 -0.000 0.000 0.261 51 E C -2.166 174.389 176.600 -0.075 0.000 1.074 51 E CA -1.809 54.576 56.400 -0.025 0.000 0.917 51 E CB 0.119 29.810 29.700 -0.016 0.000 0.965 51 E HN 0.378 nan 8.360 nan 0.000 0.433 52 P HA 0.088 nan 4.420 nan 0.000 0.269 52 P C -0.476 176.570 177.300 -0.424 0.000 1.215 52 P CA -0.084 62.820 63.100 -0.326 0.000 0.780 52 P CB 0.536 31.919 31.700 -0.528 0.000 0.898 53 L N 2.712 123.724 121.223 -0.350 0.000 2.343 53 L HA 0.435 4.775 4.340 -0.000 0.000 0.278 53 L C -1.030 175.729 176.870 -0.185 0.000 0.996 53 L CA -0.760 53.961 54.840 -0.199 0.000 0.831 53 L CB 0.544 42.594 42.059 -0.015 0.000 1.232 53 L HN 0.200 nan 8.230 nan 0.000 0.413 54 Y N 2.194 122.534 120.300 0.067 0.000 2.376 54 Y HA 0.559 5.109 4.550 -0.000 0.000 0.325 54 Y C 0.895 176.817 175.900 0.037 0.000 1.199 54 Y CA -0.429 57.691 58.100 0.033 0.000 1.206 54 Y CB 0.997 39.456 38.460 -0.002 0.000 1.229 54 Y HN 0.619 nan 8.280 nan 0.000 0.480 55 E N 1.946 122.267 120.200 0.201 0.000 2.398 55 E HA 0.106 4.456 4.350 -0.000 0.000 0.263 55 E C 0.684 177.324 176.600 0.067 0.000 1.046 55 E CA -0.318 56.143 56.400 0.102 0.000 0.908 55 E CB 0.220 29.949 29.700 0.049 0.000 0.963 55 E HN 0.800 nan 8.360 nan 0.000 0.431 56 K N 0.225 120.649 120.400 0.039 0.000 2.211 56 K HA -0.078 4.242 4.320 -0.000 0.000 0.204 56 K C -0.245 176.353 176.600 -0.003 0.000 1.047 56 K CA 1.267 57.566 56.287 0.020 0.000 0.935 56 K CB 0.232 32.739 32.500 0.011 0.000 0.728 56 K HN 0.639 nan 8.250 nan 0.000 0.452 57 D N -0.543 119.844 120.400 -0.022 0.000 2.278 57 D HA 0.062 4.702 4.640 -0.000 0.000 0.245 57 D C 0.320 176.586 176.300 -0.056 0.000 1.052 57 D CA -0.083 53.889 54.000 -0.046 0.000 0.834 57 D CB 2.018 42.772 40.800 -0.076 0.000 1.194 57 D HN -0.023 nan 8.370 nan 0.000 0.481 58 S N -0.102 115.562 115.700 -0.059 0.000 2.548 58 S HA 0.101 4.571 4.470 -0.000 0.000 0.215 58 S C 0.767 175.321 174.600 -0.076 0.000 0.976 58 S CA -0.263 57.894 58.200 -0.073 0.000 0.908 58 S CB -0.003 63.153 63.200 -0.075 0.000 0.781 58 S HN 0.476 nan 8.310 nan 0.000 0.519 59 S N -0.796 114.862 115.700 -0.069 0.000 2.596 59 S HA 0.567 5.036 4.470 -0.000 0.000 0.270 59 S C 0.615 175.175 174.600 -0.067 0.000 1.155 59 S CA -0.498 57.665 58.200 -0.062 0.000 0.827 59 S CB 1.130 64.308 63.200 -0.038 0.000 1.130 59 S HN -0.085 nan 8.310 nan 0.000 0.467 60 V N 1.533 121.421 119.914 -0.044 0.000 2.287 60 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 60 V C 3.061 179.185 176.094 0.050 0.000 1.053 60 V CA 2.704 64.992 62.300 -0.020 0.000 1.027 60 V CB -1.683 30.192 31.823 0.086 0.000 0.646 60 V HN 1.036 nan 8.190 nan 0.000 0.447 61 A N 0.052 122.919 122.820 0.078 0.000 1.892 61 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 61 A C 2.419 180.038 177.584 0.057 0.000 1.188 61 A CA 2.450 54.548 52.037 0.101 0.000 0.631 61 A CB -0.879 18.155 19.000 0.057 0.000 0.822 61 A HN 0.614 nan 8.150 nan 0.000 0.447 62 A N -0.451 122.368 122.820 -0.000 0.000 1.930 62 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 62 A C 2.185 179.738 177.584 -0.052 0.000 1.175 62 A CA 1.735 53.759 52.037 -0.021 0.000 0.627 62 A CB -0.487 18.493 19.000 -0.034 0.000 0.815 62 A HN 0.617 nan 8.150 nan 0.000 0.443 63 R N -1.219 119.205 120.500 -0.126 0.000 2.080 63 R HA -0.175 4.165 4.340 -0.000 0.000 0.236 63 R C 1.628 177.776 176.300 -0.253 0.000 1.137 63 R CA 2.300 58.242 56.100 -0.263 0.000 0.943 63 R CB -0.517 29.493 30.300 -0.484 0.000 0.846 63 R HN 0.411 nan 8.270 nan 0.000 0.431 64 F N 0.689 120.662 119.950 0.039 0.000 2.325 64 F HA -0.017 4.510 4.527 -0.000 0.000 0.299 64 F C 2.552 178.336 175.800 -0.027 0.000 1.090 64 F CA 0.869 58.902 58.000 0.055 0.000 1.392 64 F CB -0.587 38.463 39.000 0.083 0.000 1.053 64 F HN 0.178 nan 8.300 nan 0.000 0.521 65 Q N 1.039 120.896 119.800 0.095 0.000 2.020 65 Q HA -0.182 4.157 4.340 -0.000 0.000 0.202 65 Q C 2.378 178.370 176.000 -0.013 0.000 0.982 65 Q CA 1.724 57.531 55.803 0.007 0.000 0.838 65 Q CB -0.359 28.382 28.738 0.006 0.000 0.899 65 Q HN 0.318 nan 8.270 nan 0.000 0.423 66 R N -0.758 119.744 120.500 0.002 0.000 2.105 66 R HA -0.115 4.225 4.340 -0.000 0.000 0.239 66 R C 2.337 178.666 176.300 0.048 0.000 1.135 66 R CA 1.617 57.725 56.100 0.013 0.000 0.967 66 R CB -0.279 30.024 30.300 0.005 0.000 0.861 66 R HN 0.429 nan 8.270 nan 0.000 0.442 67 M N 0.055 119.706 119.600 0.084 0.000 2.117 67 M HA -0.193 4.287 4.480 -0.000 0.000 0.262 67 M C 2.081 178.498 176.300 0.194 0.000 1.065 67 M CA 1.701 57.125 55.300 0.206 0.000 1.114 67 M CB -0.011 32.803 32.600 0.357 0.000 1.361 67 M HN 0.132 nan 8.290 nan 0.000 0.408 68 R N -0.092 120.328 120.500 -0.134 0.000 2.081 68 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 68 R C 1.979 178.236 176.300 -0.073 0.000 1.131 68 R CA 1.958 57.760 56.100 -0.497 0.000 0.960 68 R CB -0.343 29.547 30.300 -0.684 0.000 0.856 68 R HN 0.541 nan 8.270 nan 0.000 0.436 69 E N 0.470 120.656 120.200 -0.023 0.000 2.047 69 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 69 E C 1.887 178.532 176.600 0.076 0.000 0.987 69 E CA 1.115 57.529 56.400 0.024 0.000 0.799 69 E CB 0.023 29.730 29.700 0.011 0.000 0.752 69 E HN 0.387 nan 8.360 nan 0.000 0.449 70 E N 0.086 120.347 120.200 0.102 0.000 2.153 70 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 70 E C 1.726 178.423 176.600 0.163 0.000 0.988 70 E CA 0.599 57.069 56.400 0.116 0.000 0.811 70 E CB -0.112 29.659 29.700 0.117 0.000 0.746 70 E HN 0.186 nan 8.360 nan 0.000 0.466 71 F N 2.016 122.040 119.950 0.123 0.000 2.146 71 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 71 F C 1.666 177.542 175.800 0.128 0.000 1.096 71 F CA 1.490 59.600 58.000 0.183 0.000 1.275 71 F CB 0.096 39.320 39.000 0.373 0.000 1.008 71 F HN -0.101 nan 8.300 nan 0.000 0.480 72 D N 0.192 120.704 120.400 0.186 0.000 2.117 72 D HA -0.124 4.516 4.640 -0.000 0.000 0.198 72 D C 2.130 178.425 176.300 -0.009 0.000 0.982 72 D CA 1.332 55.379 54.000 0.078 0.000 0.828 72 D CB -0.219 40.643 40.800 0.103 0.000 0.967 72 D HN 0.343 nan 8.370 nan 0.000 0.464 73 K N -0.420 119.984 120.400 0.007 0.000 2.137 73 K HA 0.141 4.461 4.320 -0.000 0.000 0.202 73 K C 1.906 178.489 176.600 -0.027 0.000 1.052 73 K CA 0.615 56.899 56.287 -0.004 0.000 0.961 73 K CB 0.708 33.216 32.500 0.013 0.000 0.741 73 K HN 0.153 nan 8.250 nan 0.000 0.452 74 I N -1.499 119.047 120.570 -0.041 0.000 3.570 74 I HA 0.205 4.375 4.170 -0.000 0.000 0.270 74 I C 0.961 177.010 176.117 -0.113 0.000 1.162 74 I CA 0.205 61.477 61.300 -0.046 0.000 1.413 74 I CB 1.026 39.024 38.000 -0.002 0.000 1.437 74 I HN 0.249 nan 8.210 nan 0.000 0.457 75 G N 1.191 109.881 108.800 -0.184 0.000 2.278 75 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.265 75 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.265 75 G C -0.734 174.116 174.900 -0.082 0.000 1.329 75 G CA -0.515 44.367 45.100 -0.364 0.000 1.017 75 G HN 0.072 nan 8.290 nan 0.000 0.472 76 M N 1.233 120.876 119.600 0.071 0.000 2.261 76 M HA 0.239 4.719 4.480 -0.000 0.000 0.350 76 M C 0.979 177.433 176.300 0.257 0.000 1.343 76 M CA 0.050 55.556 55.300 0.343 0.000 1.003 76 M CB 0.249 33.039 32.600 0.317 0.000 1.848 76 M HN 0.618 nan 8.290 nan 0.000 0.456 77 R N 4.703 125.376 120.500 0.288 0.000 2.537 77 R HA 0.148 4.488 4.340 -0.000 0.000 0.280 77 R C -0.986 175.404 176.300 0.151 0.000 1.058 77 R CA 0.257 56.473 56.100 0.193 0.000 1.057 77 R CB 0.579 30.991 30.300 0.187 0.000 0.973 77 R HN 0.721 nan 8.270 nan 0.000 0.438 78 R N 2.742 123.296 120.500 0.091 0.000 2.337 78 R HA 0.220 4.560 4.340 -0.000 0.000 0.319 78 R C -0.776 175.511 176.300 -0.021 0.000 0.954 78 R CA -0.522 55.595 56.100 0.028 0.000 0.840 78 R CB 1.913 32.239 30.300 0.042 0.000 1.164 78 R HN 0.723 nan 8.270 nan 0.000 0.472 79 T N -1.010 113.499 114.554 -0.074 0.000 2.888 79 T HA 0.649 4.999 4.350 -0.000 0.000 0.284 79 T C 0.058 174.699 174.700 -0.100 0.000 1.017 79 T CA -0.849 61.211 62.100 -0.068 0.000 1.022 79 T CB 1.761 70.599 68.868 -0.050 0.000 1.013 79 T HN 0.267 nan 8.240 nan 0.000 0.465 80 V N -0.748 119.137 119.914 -0.049 0.000 2.656 80 V HA 0.827 4.947 4.120 -0.000 0.000 0.307 80 V C -0.951 175.137 176.094 -0.010 0.000 1.051 80 V CA -0.969 61.341 62.300 0.016 0.000 0.893 80 V CB 1.627 33.493 31.823 0.072 0.000 0.999 80 V HN 1.074 nan 8.190 nan 0.000 0.426 81 E N 2.209 122.421 120.200 0.020 0.000 2.343 81 E HA 0.714 5.064 4.350 -0.000 0.000 0.270 81 E C -0.487 176.121 176.600 0.013 0.000 0.895 81 E CA -0.808 55.574 56.400 -0.030 0.000 0.767 81 E CB 2.648 32.305 29.700 -0.071 0.000 1.248 81 E HN 1.102 nan 8.360 nan 0.000 0.440 82 G N 0.505 109.265 108.800 -0.066 0.000 2.415 82 G HA2 0.488 4.448 3.960 -0.000 0.000 0.327 82 G HA3 0.488 4.448 3.960 -0.000 0.000 0.327 82 G C -0.841 174.010 174.900 -0.082 0.000 1.182 82 G CA -0.426 44.635 45.100 -0.065 0.000 0.924 82 G HN 0.235 nan 8.290 nan 0.000 0.470 83 V N 3.161 123.050 119.914 -0.041 0.000 2.328 83 V HA 0.349 4.469 4.120 -0.000 0.000 0.278 83 V C -0.574 175.484 176.094 -0.060 0.000 1.021 83 V CA -0.611 61.655 62.300 -0.056 0.000 0.838 83 V CB 0.851 32.661 31.823 -0.022 0.000 0.999 83 V HN 0.485 nan 8.190 nan 0.000 0.447 84 L N 6.883 128.048 121.223 -0.096 0.000 2.313 84 L HA 0.629 4.969 4.340 -0.000 0.000 0.283 84 L C -0.269 176.534 176.870 -0.112 0.000 1.013 84 L CA 0.041 54.824 54.840 -0.094 0.000 0.816 84 L CB 1.536 43.501 42.059 -0.158 0.000 1.236 84 L HN 0.452 nan 8.230 nan 0.000 0.419 85 I N 3.919 124.435 120.570 -0.090 0.000 2.545 85 I HA 0.687 4.857 4.170 -0.000 0.000 0.292 85 I C -0.236 175.836 176.117 -0.075 0.000 1.040 85 I CA -1.025 60.207 61.300 -0.114 0.000 1.068 85 I CB 2.100 39.984 38.000 -0.193 0.000 1.251 85 I HN 0.384 nan 8.210 nan 0.000 0.424 86 V N 1.882 121.768 119.914 -0.048 0.000 3.158 86 V HA 0.707 4.827 4.120 -0.000 0.000 0.315 86 V C -1.031 175.100 176.094 0.062 0.000 1.148 86 V CA -0.600 61.717 62.300 0.028 0.000 1.042 86 V CB 1.878 33.714 31.823 0.022 0.000 1.101 86 V HN 0.921 nan 8.190 nan 0.000 0.448 87 H N -0.482 118.622 119.070 0.055 0.000 2.637 87 H HA 0.926 5.482 4.556 -0.000 0.000 0.363 87 H C -0.847 174.465 175.328 -0.027 0.000 1.131 87 H CA -0.479 55.626 56.048 0.095 0.000 1.183 87 H CB 2.026 31.948 29.762 0.266 0.000 1.637 87 H HN 0.915 nan 8.280 nan 0.000 0.531 88 E N 0.868 121.054 120.200 -0.024 0.000 2.390 88 E HA 0.252 4.602 4.350 -0.000 0.000 0.277 88 E C -1.045 175.572 176.600 0.028 0.000 0.939 88 E CA -0.824 55.425 56.400 -0.252 0.000 0.769 88 E CB 0.870 30.140 29.700 -0.717 0.000 1.251 88 E HN 0.906 nan 8.360 nan 0.000 0.450 89 H N 3.403 122.558 119.070 0.141 0.000 2.445 89 H HA -0.245 4.311 4.556 -0.000 0.000 0.322 89 H C 0.041 175.446 175.328 0.129 0.000 1.053 89 H CA 0.939 57.068 56.048 0.135 0.000 1.109 89 H CB -1.009 28.848 29.762 0.158 0.000 1.546 89 H HN 0.597 nan 8.280 nan 0.000 0.397 90 R N -3.527 117.061 120.500 0.148 0.000 3.922 90 R HA -0.196 4.144 4.340 -0.000 0.000 0.447 90 R C -0.545 175.705 176.300 -0.084 0.000 1.035 90 R CA 1.152 57.201 56.100 -0.085 0.000 1.289 90 R CB -1.149 29.115 30.300 -0.059 0.000 1.906 90 R HN 0.278 nan 8.270 nan 0.000 0.540 91 L N 0.052 121.398 121.223 0.205 0.000 2.422 91 L HA 0.566 4.906 4.340 -0.000 0.000 0.264 91 L C -2.538 174.553 176.870 0.369 0.000 0.984 91 L CA -2.194 52.804 54.840 0.264 0.000 0.819 91 L CB 1.995 44.194 42.059 0.235 0.000 1.330 91 L HN -0.309 nan 8.230 nan 0.000 0.410 92 P HA 0.257 nan 4.420 nan 0.000 0.269 92 P C -1.557 175.768 177.300 0.042 0.000 1.209 92 P CA 0.113 63.234 63.100 0.035 0.000 0.776 92 P CB 0.391 31.913 31.700 -0.297 0.000 0.876 93 H N -0.278 118.725 119.070 -0.111 0.000 2.600 93 H HA 0.444 5.000 4.556 -0.000 0.000 0.357 93 H C -0.630 174.602 175.328 -0.161 0.000 1.106 93 H CA -0.736 55.229 56.048 -0.138 0.000 1.193 93 H CB 1.140 30.838 29.762 -0.107 0.000 1.594 93 H HN 0.011 nan 8.280 nan 0.000 0.526 94 V N 4.449 124.305 119.914 -0.097 0.000 2.481 94 V HA 0.185 4.305 4.120 -0.000 0.000 0.286 94 V C 0.164 176.184 176.094 -0.123 0.000 1.042 94 V CA -0.801 61.424 62.300 -0.125 0.000 0.928 94 V CB 1.201 32.927 31.823 -0.161 0.000 0.986 94 V HN 0.558 nan 8.190 nan 0.000 0.462 95 L N 6.168 127.310 121.223 -0.135 0.000 2.361 95 L HA 0.422 4.762 4.340 -0.000 0.000 0.278 95 L C -0.405 176.385 176.870 -0.132 0.000 1.113 95 L CA 0.122 54.873 54.840 -0.147 0.000 0.849 95 L CB 0.179 42.107 42.059 -0.218 0.000 1.155 95 L HN 0.406 nan 8.230 nan 0.000 0.452 96 L N 4.611 125.785 121.223 -0.082 0.000 2.342 96 L HA 0.539 4.879 4.340 -0.000 0.000 0.271 96 L C -0.377 176.514 176.870 0.035 0.000 1.008 96 L CA -0.771 54.058 54.840 -0.017 0.000 0.818 96 L CB 2.376 44.469 42.059 0.057 0.000 1.296 96 L HN 0.463 nan 8.230 nan 0.000 0.427 97 L N 2.579 123.810 121.223 0.013 0.000 2.276 97 L HA 0.374 4.714 4.340 -0.000 0.000 0.286 97 L C -0.094 176.869 176.870 0.155 0.000 1.061 97 L CA -0.020 54.834 54.840 0.024 0.000 0.807 97 L CB 1.201 43.133 42.059 -0.211 0.000 1.177 97 L HN 0.590 nan 8.230 nan 0.000 0.429 98 Q N 3.264 123.170 119.800 0.176 0.000 2.307 98 Q HA 0.455 4.795 4.340 -0.000 0.000 0.262 98 Q C -1.463 174.588 176.000 0.086 0.000 0.961 98 Q CA -0.893 54.877 55.803 -0.055 0.000 0.882 98 Q CB 1.911 30.569 28.738 -0.134 0.000 1.264 98 Q HN 0.451 nan 8.270 nan 0.000 0.446 99 L N 5.437 126.696 121.223 0.059 0.000 2.276 99 L HA 0.620 4.960 4.340 -0.000 0.000 0.286 99 L C 0.406 177.214 176.870 -0.104 0.000 1.024 99 L CA 1.395 56.209 54.840 -0.043 0.000 0.826 99 L CB 0.670 42.731 42.059 0.002 0.000 1.211 99 L HN 0.912 nan 8.230 nan 0.000 0.422 100 G N 3.660 112.382 108.800 -0.131 0.000 2.527 100 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.262 100 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.262 100 G C 0.611 175.438 174.900 -0.123 0.000 1.153 100 G CA 0.286 45.318 45.100 -0.114 0.000 0.954 100 G HN 0.544 nan 8.290 nan 0.000 0.552 101 T N 0.360 114.846 114.554 -0.113 0.000 3.021 101 T HA 0.280 4.630 4.350 -0.000 0.000 0.245 101 T C 2.228 176.843 174.700 -0.142 0.000 1.028 101 T CA 2.752 64.797 62.100 -0.090 0.000 1.139 101 T CB -0.085 68.756 68.868 -0.046 0.000 0.884 101 T HN 1.496 nan 8.240 nan 0.000 0.457 102 T N -1.268 113.181 114.554 -0.174 0.000 3.041 102 T HA 0.377 4.727 4.350 -0.000 0.000 0.276 102 T C -0.118 174.470 174.700 -0.187 0.000 0.948 102 T CA -0.513 61.514 62.100 -0.121 0.000 0.885 102 T CB -0.271 68.582 68.868 -0.025 0.000 1.175 102 T HN 0.168 nan 8.240 nan 0.000 0.529 103 F N 2.202 121.878 119.950 -0.457 0.000 2.415 103 F HA 0.715 5.242 4.527 -0.000 0.000 0.348 103 F C -1.607 173.877 175.800 -0.527 0.000 1.119 103 F CA -2.020 55.785 58.000 -0.325 0.000 1.069 103 F CB 0.768 39.657 39.000 -0.186 0.000 1.124 103 F HN -0.004 nan 8.300 nan 0.000 0.472 104 F N 5.015 124.487 119.950 -0.796 0.000 2.565 104 F HA 0.553 5.079 4.527 -0.000 0.000 0.313 104 F C -0.689 174.711 175.800 -0.667 0.000 1.091 104 F CA -0.830 56.888 58.000 -0.470 0.000 0.915 104 F CB 2.249 41.165 39.000 -0.140 0.000 1.208 104 F HN 0.451 nan 8.300 nan 0.000 0.453 105 K N 1.908 122.192 120.400 -0.193 0.000 2.533 105 K HA 0.745 5.065 4.320 -0.000 0.000 0.272 105 K C -1.975 174.556 176.600 -0.115 0.000 0.985 105 K CA -0.964 55.210 56.287 -0.190 0.000 0.876 105 K CB 2.187 34.599 32.500 -0.145 0.000 1.452 105 K HN 0.600 nan 8.250 nan 0.000 0.439 106 L N 1.928 123.073 121.223 -0.131 0.000 2.375 106 L HA 0.418 4.758 4.340 -0.000 0.000 0.271 106 L C -2.022 174.755 176.870 -0.155 0.000 1.107 106 L CA -2.232 52.527 54.840 -0.136 0.000 0.806 106 L CB 1.102 43.084 42.059 -0.130 0.000 1.146 106 L HN 0.584 nan 8.230 nan 0.000 0.447 107 P HA 0.247 nan 4.420 nan 0.000 0.267 107 P C -0.176 177.014 177.300 -0.184 0.000 1.205 107 P CA 0.218 63.194 63.100 -0.206 0.000 0.765 107 P CB 1.162 32.715 31.700 -0.245 0.000 0.828 108 G N 0.713 109.415 108.800 -0.163 0.000 2.367 108 G HA2 0.557 4.517 3.960 -0.000 0.000 0.272 108 G HA3 0.557 4.517 3.960 -0.000 0.000 0.272 108 G C -0.812 174.028 174.900 -0.100 0.000 1.271 108 G CA 0.216 45.236 45.100 -0.134 0.000 0.893 108 G HN 0.801 nan 8.290 nan 0.000 0.485 109 G N -1.343 107.412 108.800 -0.075 0.000 2.367 109 G HA2 0.489 4.449 3.960 -0.000 0.000 0.272 109 G HA3 0.489 4.449 3.960 -0.000 0.000 0.272 109 G C -1.627 173.250 174.900 -0.038 0.000 1.271 109 G CA -0.253 44.816 45.100 -0.051 0.000 0.893 109 G HN 0.729 nan 8.290 nan 0.000 0.485 110 E N 0.315 120.502 120.200 -0.022 0.000 2.227 110 E HA 0.508 4.858 4.350 -0.000 0.000 0.282 110 E C -0.024 176.570 176.600 -0.010 0.000 1.015 110 E CA -0.415 55.980 56.400 -0.008 0.000 0.823 110 E CB 1.866 31.571 29.700 0.009 0.000 1.081 110 E HN 0.340 nan 8.360 nan 0.000 0.396 111 L N 2.902 124.122 121.223 -0.005 0.000 2.417 111 L HA 0.170 4.510 4.340 -0.000 0.000 0.268 111 L C 0.386 177.262 176.870 0.010 0.000 1.158 111 L CA -0.170 54.669 54.840 -0.002 0.000 0.819 111 L CB 0.348 42.409 42.059 0.003 0.000 1.112 111 L HN 0.522 nan 8.230 nan 0.000 0.458 112 N N 2.189 120.893 118.700 0.008 0.000 2.467 112 N HA 0.204 4.944 4.740 -0.000 0.000 0.262 112 N C -2.465 173.057 175.510 0.019 0.000 1.234 112 N CA -1.148 51.910 53.050 0.014 0.000 0.952 112 N CB 0.253 38.745 38.487 0.009 0.000 1.158 112 N HN 0.398 nan 8.380 nan 0.000 0.463 113 P HA -0.018 nan 4.420 nan 0.000 0.260 113 P C 0.730 178.042 177.300 0.020 0.000 1.172 113 P CA 0.920 64.033 63.100 0.022 0.000 0.760 113 P CB 0.244 31.954 31.700 0.018 0.000 0.773 114 G N 1.786 110.601 108.800 0.025 0.000 2.189 114 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.267 114 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.267 114 G C 0.254 175.167 174.900 0.022 0.000 0.975 114 G CA 0.188 45.302 45.100 0.024 0.000 0.644 114 G HN 0.642 nan 8.290 nan 0.000 0.537 115 E N 0.866 121.078 120.200 0.019 0.000 2.360 115 E HA 0.385 4.735 4.350 -0.000 0.000 0.269 115 E C 0.203 176.810 176.600 0.013 0.000 1.022 115 E CA -0.315 56.092 56.400 0.011 0.000 0.887 115 E CB 0.291 29.993 29.700 0.003 0.000 0.990 115 E HN 0.305 nan 8.360 nan 0.000 0.426 116 D N 2.986 123.389 120.400 0.005 0.000 2.455 116 D HA -0.056 4.584 4.640 -0.000 0.000 0.241 116 D C 0.649 176.937 176.300 -0.020 0.000 1.138 116 D CA 0.438 54.439 54.000 0.002 0.000 0.877 116 D CB 0.885 41.681 40.800 -0.006 0.000 1.187 116 D HN 0.463 nan 8.370 nan 0.000 0.451 117 E N 1.690 121.886 120.200 -0.006 0.000 2.077 117 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 117 E C 1.946 178.427 176.600 -0.200 0.000 0.989 117 E CA 0.836 57.219 56.400 -0.028 0.000 0.800 117 E CB 0.101 29.877 29.700 0.127 0.000 0.746 117 E HN 0.350 nan 8.360 nan 0.000 0.452 118 V N 1.721 121.485 119.914 -0.250 0.000 2.307 118 V HA -0.200 3.920 4.120 -0.000 0.000 0.245 118 V C 2.188 178.154 176.094 -0.212 0.000 1.045 118 V CA 1.592 63.675 62.300 -0.362 0.000 1.024 118 V CB -0.388 31.276 31.823 -0.265 0.000 0.651 118 V HN 0.187 nan 8.190 nan 0.000 0.449 119 E N 0.720 120.850 120.200 -0.116 0.000 2.077 119 E HA -0.166 4.183 4.350 -0.000 0.000 0.193 119 E C 2.333 178.889 176.600 -0.074 0.000 0.989 119 E CA 1.511 57.871 56.400 -0.067 0.000 0.800 119 E CB -0.778 28.902 29.700 -0.033 0.000 0.746 119 E HN 0.610 nan 8.360 nan 0.000 0.452 120 G N 1.436 110.185 108.800 -0.084 0.000 2.418 120 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 120 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 120 G C 1.624 176.452 174.900 -0.119 0.000 1.158 120 G CA 0.785 45.838 45.100 -0.078 0.000 0.771 120 G HN 0.240 nan 8.290 nan 0.000 0.545 121 L N 0.669 121.784 121.223 -0.181 0.000 2.083 121 L HA 0.083 4.423 4.340 -0.000 0.000 0.209 121 L C 2.708 179.400 176.870 -0.296 0.000 1.083 121 L CA 1.869 56.566 54.840 -0.238 0.000 0.752 121 L CB -0.508 41.363 42.059 -0.312 0.000 0.899 121 L HN 0.156 nan 8.230 nan 0.000 0.433 122 K N -0.767 119.491 120.400 -0.237 0.000 2.063 122 K HA -0.233 4.087 4.320 -0.000 0.000 0.208 122 K C 2.255 178.799 176.600 -0.094 0.000 1.048 122 K CA 1.713 57.891 56.287 -0.181 0.000 0.928 122 K CB -0.315 32.214 32.500 0.048 0.000 0.713 122 K HN 0.323 nan 8.250 nan 0.000 0.442 123 R N 1.420 121.885 120.500 -0.058 0.000 2.080 123 R HA -0.150 4.190 4.340 -0.000 0.000 0.236 123 R C 2.226 178.493 176.300 -0.055 0.000 1.137 123 R CA 1.428 57.515 56.100 -0.021 0.000 0.943 123 R CB -0.376 29.911 30.300 -0.022 0.000 0.846 123 R HN 0.108 nan 8.270 nan 0.000 0.431 124 L N 0.330 121.485 121.223 -0.113 0.000 2.046 124 L HA -0.210 4.129 4.340 -0.000 0.000 0.208 124 L C 2.717 179.478 176.870 -0.183 0.000 1.077 124 L CA 1.093 55.856 54.840 -0.128 0.000 0.747 124 L CB -0.349 41.628 42.059 -0.136 0.000 0.896 124 L HN 0.292 nan 8.230 nan 0.000 0.432 125 M N -0.971 118.422 119.600 -0.346 0.000 2.117 125 M HA -0.155 4.325 4.480 -0.000 0.000 0.262 125 M C 2.366 178.589 176.300 -0.129 0.000 1.065 125 M CA 1.810 56.786 55.300 -0.540 0.000 1.114 125 M CB -1.504 30.200 32.600 -1.493 0.000 1.361 125 M HN 0.212 nan 8.290 nan 0.000 0.408 126 T N 0.421 115.024 114.554 0.082 0.000 2.777 126 T HA -0.127 4.223 4.350 -0.000 0.000 0.266 126 T C 1.774 176.554 174.700 0.134 0.000 1.040 126 T CA 1.323 63.599 62.100 0.293 0.000 1.141 126 T CB -0.126 68.929 68.868 0.311 0.000 0.868 126 T HN 0.446 nan 8.240 nan 0.000 0.444 127 E N 0.417 120.646 120.200 0.049 0.000 2.085 127 E HA -0.101 4.249 4.350 -0.000 0.000 0.194 127 E C 2.096 178.706 176.600 0.017 0.000 0.994 127 E CA 1.107 57.521 56.400 0.024 0.000 0.801 127 E CB -0.202 29.494 29.700 -0.006 0.000 0.743 127 E HN 0.494 nan 8.360 nan 0.000 0.453 128 I N 0.044 120.608 120.570 -0.011 0.000 2.339 128 I HA -0.164 4.006 4.170 -0.000 0.000 0.245 128 I C 1.855 177.989 176.117 0.027 0.000 1.096 128 I CA 0.909 62.188 61.300 -0.036 0.000 1.408 128 I CB 0.143 38.073 38.000 -0.116 0.000 1.092 128 I HN 0.049 nan 8.210 nan 0.000 0.423 129 L N 0.159 121.444 121.223 0.104 0.000 2.766 129 L HA 0.331 4.670 4.340 -0.000 0.000 0.242 129 L C 1.120 178.159 176.870 0.281 0.000 1.136 129 L CA -0.445 54.529 54.840 0.223 0.000 0.933 129 L CB 0.052 42.307 42.059 0.326 0.000 1.241 129 L HN 0.099 nan 8.230 nan 0.000 0.522 130 G N 0.643 109.579 108.800 0.226 0.000 2.569 130 G HA2 0.331 4.291 3.960 -0.000 0.000 0.249 130 G HA3 0.331 4.291 3.960 -0.000 0.000 0.249 130 G C -0.143 174.810 174.900 0.089 0.000 1.216 130 G CA -0.364 44.839 45.100 0.172 0.000 0.845 130 G HN 0.168 nan 8.290 nan 0.000 0.568 131 R N 0.400 120.922 120.500 0.036 0.000 2.459 131 R HA 0.173 4.513 4.340 -0.000 0.000 0.281 131 R C 1.180 177.485 176.300 0.008 0.000 1.050 131 R CA -0.708 55.396 56.100 0.007 0.000 1.055 131 R CB 1.030 31.307 30.300 -0.039 0.000 1.045 131 R HN 0.439 nan 8.270 nan 0.000 0.495 132 Q N 1.330 121.134 119.800 0.007 0.000 2.172 132 Q HA -0.121 4.218 4.340 -0.000 0.000 0.200 132 Q C 0.737 176.734 176.000 -0.005 0.000 0.964 132 Q CA 1.325 57.131 55.803 0.006 0.000 0.855 132 Q CB -0.041 28.702 28.738 0.008 0.000 0.918 132 Q HN 0.665 nan 8.270 nan 0.000 0.444 133 D N -0.972 119.419 120.400 -0.015 0.000 2.358 133 D HA 0.020 4.660 4.640 -0.000 0.000 0.241 133 D C 1.138 177.422 176.300 -0.027 0.000 1.094 133 D CA 0.807 54.794 54.000 -0.022 0.000 0.907 133 D CB -0.433 40.348 40.800 -0.031 0.000 0.893 133 D HN 0.275 nan 8.370 nan 0.000 0.528 134 G N -0.584 108.202 108.800 -0.023 0.000 2.257 134 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.267 134 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.267 134 G C 0.365 175.241 174.900 -0.040 0.000 0.984 134 G CA 0.334 45.420 45.100 -0.024 0.000 0.626 134 G HN 0.447 nan 8.290 nan 0.000 0.540 135 V N 2.637 122.517 119.914 -0.057 0.000 2.450 135 V HA 0.306 4.426 4.120 -0.000 0.000 0.281 135 V C 1.256 177.287 176.094 -0.106 0.000 1.019 135 V CA 0.191 62.442 62.300 -0.083 0.000 1.062 135 V CB 0.781 32.546 31.823 -0.097 0.000 0.979 135 V HN 0.374 nan 8.190 nan 0.000 0.477 136 L N 5.288 126.443 121.223 -0.113 0.000 2.397 136 L HA 0.278 4.618 4.340 -0.000 0.000 0.271 136 L C 0.461 177.177 176.870 -0.256 0.000 1.148 136 L CA -0.244 54.511 54.840 -0.143 0.000 0.825 136 L CB 0.513 42.506 42.059 -0.111 0.000 1.117 136 L HN 0.595 nan 8.230 nan 0.000 0.456 137 Q N 1.175 120.739 119.800 -0.393 0.000 2.354 137 Q HA 0.133 4.473 4.340 -0.000 0.000 0.244 137 Q C -0.575 174.984 176.000 -0.734 0.000 0.969 137 Q CA -0.048 55.329 55.803 -0.710 0.000 0.885 137 Q CB 0.815 28.798 28.738 -1.259 0.000 1.241 137 Q HN 0.361 nan 8.270 nan 0.000 0.461 138 D N 1.481 121.512 120.400 -0.615 0.000 2.473 138 D HA 0.181 4.821 4.640 -0.000 0.000 0.226 138 D C -1.454 174.663 176.300 -0.305 0.000 1.089 138 D CA -0.495 53.286 54.000 -0.364 0.000 0.883 138 D CB 0.189 40.865 40.800 -0.207 0.000 1.029 138 D HN 0.314 nan 8.370 nan 0.000 0.517 139 W N 3.278 124.574 121.300 -0.006 0.000 2.311 139 W HA 0.429 5.089 4.660 -0.000 0.000 0.310 139 W C -0.199 176.314 176.519 -0.011 0.000 1.274 139 W CA -0.998 56.346 57.345 -0.002 0.000 1.215 139 W CB 1.046 30.496 29.460 -0.017 0.000 1.227 139 W HN 0.023 nan 8.180 nan 0.000 0.523 140 V N 6.023 126.075 119.914 0.229 0.000 2.384 140 V HA 0.399 4.519 4.120 -0.000 0.000 0.287 140 V C -0.115 176.045 176.094 0.111 0.000 1.020 140 V CA -0.882 61.497 62.300 0.132 0.000 0.850 140 V CB 1.074 32.958 31.823 0.100 0.000 0.987 140 V HN 0.389 nan 8.190 nan 0.000 0.436 141 I N 4.170 124.775 120.570 0.058 0.000 2.537 141 I HA 0.415 4.584 4.170 -0.000 0.000 0.276 141 I C -0.231 175.910 176.117 0.040 0.000 1.063 141 I CA -0.073 61.236 61.300 0.014 0.000 1.144 141 I CB 1.405 39.320 38.000 -0.141 0.000 1.252 141 I HN 0.502 nan 8.210 nan 0.000 0.480 142 D N 3.485 123.942 120.400 0.095 0.000 2.440 142 D HA 0.192 4.832 4.640 -0.000 0.000 0.216 142 D C -0.319 176.091 176.300 0.183 0.000 1.150 142 D CA 0.374 54.447 54.000 0.120 0.000 0.832 142 D CB 0.969 41.827 40.800 0.097 0.000 0.992 142 D HN 0.449 nan 8.370 nan 0.000 0.502 143 D N 0.793 121.344 120.400 0.253 0.000 2.763 143 D HA 0.064 4.704 4.640 -0.000 0.000 0.235 143 D C -0.696 175.775 176.300 0.284 0.000 1.334 143 D CA -0.388 53.774 54.000 0.269 0.000 0.950 143 D CB 2.411 43.371 40.800 0.267 0.000 1.433 143 D HN -0.039 nan 8.370 nan 0.000 0.580 144 C N 3.691 123.078 119.300 0.146 0.000 2.585 144 C HA 0.349 4.809 4.460 -0.000 0.000 0.406 144 C C 2.007 176.986 174.990 -0.018 0.000 1.312 144 C CA -0.365 58.552 59.018 -0.168 0.000 1.924 144 C CB -1.276 26.320 27.740 -0.241 0.000 2.578 144 C HN 0.717 nan 8.230 nan 0.000 0.580 145 I N 3.968 124.515 120.570 -0.038 0.000 3.854 145 I HA 0.525 4.695 4.170 -0.000 0.000 0.312 145 I C 0.753 176.891 176.117 0.036 0.000 1.273 145 I CA 0.564 61.913 61.300 0.083 0.000 1.298 145 I CB -0.066 38.044 38.000 0.183 0.000 1.071 145 I HN 0.750 nan 8.210 nan 0.000 0.428 146 G N 0.793 109.572 108.800 -0.034 0.000 2.356 146 G HA2 0.326 4.286 3.960 -0.000 0.000 0.294 146 G HA3 0.326 4.286 3.960 -0.000 0.000 0.294 146 G C -2.214 172.637 174.900 -0.081 0.000 1.423 146 G CA -0.728 44.359 45.100 -0.021 0.000 0.806 146 G HN 0.096 nan 8.290 nan 0.000 0.527 147 N N -0.635 117.968 118.700 -0.161 0.000 2.260 147 N HA 0.534 5.274 4.740 -0.000 0.000 0.293 147 N C -1.809 173.381 175.510 -0.532 0.000 1.058 147 N CA -0.293 52.546 53.050 -0.350 0.000 0.824 147 N CB 2.417 40.574 38.487 -0.550 0.000 1.551 147 N HN 0.491 nan 8.380 nan 0.000 0.475 148 W N 1.019 122.029 121.300 -0.484 0.000 2.819 148 W HA 0.547 5.207 4.660 -0.000 0.000 0.337 148 W C -0.599 175.727 176.519 -0.321 0.000 1.077 148 W CA -0.514 56.678 57.345 -0.254 0.000 1.226 148 W CB 1.612 30.981 29.460 -0.151 0.000 1.419 148 W HN 0.226 nan 8.180 nan 0.000 0.502 149 W N 2.879 124.292 121.300 0.189 0.000 2.785 149 W HA 0.455 5.115 4.660 -0.000 0.000 0.333 149 W C -0.291 176.295 176.519 0.111 0.000 1.062 149 W CA -1.312 56.109 57.345 0.128 0.000 1.233 149 W CB 2.196 31.677 29.460 0.036 0.000 1.413 149 W HN 0.092 nan 8.180 nan 0.000 0.489 150 R N 5.039 125.711 120.500 0.287 0.000 2.215 150 R HA 0.212 4.552 4.340 -0.000 0.000 0.337 150 R C -1.481 174.871 176.300 0.087 0.000 1.010 150 R CA -1.422 54.775 56.100 0.161 0.000 0.871 150 R CB 1.451 31.825 30.300 0.125 0.000 1.134 150 R HN 0.064 nan 8.270 nan 0.000 0.477 151 P HA -0.061 nan 4.420 nan 0.000 0.222 151 P C -0.590 176.588 177.300 -0.204 0.000 1.153 151 P CA 0.894 63.969 63.100 -0.043 0.000 0.798 151 P CB 0.394 32.094 31.700 0.001 0.000 0.796 152 N N -0.905 117.668 118.700 -0.212 0.000 2.966 152 N HA 0.250 4.990 4.740 -0.000 0.000 0.314 152 N C -0.550 174.681 175.510 -0.465 0.000 1.397 152 N CA -0.665 52.156 53.050 -0.381 0.000 0.776 152 N CB 0.358 38.739 38.487 -0.177 0.000 1.576 152 N HN -0.187 nan 8.380 nan 0.000 0.592 153 F N 1.153 121.008 119.950 -0.158 0.000 2.669 153 F HA 0.318 4.845 4.527 -0.000 0.000 0.353 153 F C 0.559 175.928 175.800 -0.720 0.000 1.192 153 F CA 0.136 58.022 58.000 -0.190 0.000 1.317 153 F CB -0.418 38.534 39.000 -0.080 0.000 1.652 153 F HN 0.085 nan 8.300 nan 0.000 0.608 154 E N -0.203 119.608 120.200 -0.648 0.000 2.430 154 E HA 0.224 4.574 4.350 -0.000 0.000 0.279 154 E C -2.066 174.331 176.600 -0.339 0.000 1.003 154 E CA -1.950 53.974 56.400 -0.793 0.000 0.801 154 E CB 2.149 31.660 29.700 -0.314 0.000 1.313 154 E HN -0.110 nan 8.360 nan 0.000 0.459 155 P HA -0.025 nan 4.420 nan 0.000 0.218 155 P C -2.252 175.070 177.300 0.037 0.000 1.148 155 P CA 0.822 64.012 63.100 0.149 0.000 0.822 155 P CB -0.671 31.108 31.700 0.132 0.000 0.784 156 P HA 0.105 nan 4.420 nan 0.000 0.268 156 P C -0.477 176.677 177.300 -0.244 0.000 1.204 156 P CA 0.767 63.775 63.100 -0.155 0.000 0.768 156 P CB 0.340 31.998 31.700 -0.070 0.000 0.842 157 Q N 1.629 121.176 119.800 -0.420 0.000 2.397 157 Q HA 0.564 4.904 4.340 -0.000 0.000 0.275 157 Q C -1.257 174.495 176.000 -0.414 0.000 1.090 157 Q CA -0.588 55.073 55.803 -0.236 0.000 0.809 157 Q CB 1.990 30.741 28.738 0.021 0.000 1.362 157 Q HN 0.393 nan 8.270 nan 0.000 0.431 158 Y N 0.142 120.571 120.300 0.214 0.000 2.545 158 Y HA 0.372 4.922 4.550 -0.000 0.000 0.348 158 Y C -1.920 173.717 175.900 -0.438 0.000 1.002 158 Y CA -2.351 55.633 58.100 -0.193 0.000 1.039 158 Y CB 1.494 39.540 38.460 -0.690 0.000 1.271 158 Y HN 0.482 nan 8.280 nan 0.000 0.467 159 P HA 0.055 nan 4.420 nan 0.000 0.255 159 P C -1.401 175.860 177.300 -0.064 0.000 1.427 159 P CA 0.575 63.195 63.100 -0.801 0.000 0.863 159 P CB -0.316 30.734 31.700 -1.084 0.000 1.444 160 Y N -2.898 117.499 120.300 0.161 0.000 2.670 160 Y HA 0.563 5.113 4.550 -0.000 0.000 0.334 160 Y C -0.753 175.064 175.900 -0.137 0.000 1.185 160 Y CA -2.048 56.032 58.100 -0.033 0.000 1.053 160 Y CB 0.356 38.751 38.460 -0.108 0.000 1.298 160 Y HN -0.369 nan 8.280 nan 0.000 0.459 161 I N 3.361 123.754 120.570 -0.296 0.000 2.304 161 I HA 0.373 4.543 4.170 -0.000 0.000 0.291 161 I C -2.305 173.769 176.117 -0.073 0.000 1.018 161 I CA -1.873 59.225 61.300 -0.336 0.000 1.260 161 I CB 1.125 38.746 38.000 -0.632 0.000 1.390 161 I HN 0.381 nan 8.210 nan 0.000 0.475 162 P HA -0.009 nan 4.420 nan 0.000 0.267 162 P C 0.497 177.736 177.300 -0.101 0.000 1.200 162 P CA -0.023 63.067 63.100 -0.017 0.000 0.772 162 P CB 0.828 32.480 31.700 -0.081 0.000 0.855 163 A N 2.721 125.536 122.820 -0.008 0.000 2.070 163 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 163 A C 1.628 179.211 177.584 -0.002 0.000 1.159 163 A CA 1.412 53.433 52.037 -0.027 0.000 0.656 163 A CB -1.211 17.780 19.000 -0.015 0.000 0.800 163 A HN 0.782 nan 8.150 nan 0.000 0.453 164 H N -1.848 117.183 119.070 -0.064 0.000 2.539 164 H HA 0.243 4.799 4.556 -0.000 0.000 0.267 164 H C -0.109 175.190 175.328 -0.047 0.000 0.982 164 H CA -0.172 55.846 56.048 -0.051 0.000 1.146 164 H CB -0.260 29.475 29.762 -0.046 0.000 1.382 164 H HN 0.264 nan 8.280 nan 0.000 0.577 165 I N 3.748 124.049 120.570 -0.449 0.000 2.330 165 I HA 0.030 4.200 4.170 -0.000 0.000 0.286 165 I C 1.269 177.270 176.117 -0.193 0.000 1.025 165 I CA -0.014 61.072 61.300 -0.356 0.000 1.197 165 I CB 1.231 38.966 38.000 -0.441 0.000 1.358 165 I HN 0.184 nan 8.210 nan 0.000 0.467 166 T N 1.927 116.416 114.554 -0.108 0.000 3.057 166 T HA 0.151 4.501 4.350 -0.000 0.000 0.254 166 T C 0.805 175.490 174.700 -0.025 0.000 1.094 166 T CA 0.374 62.433 62.100 -0.068 0.000 1.088 166 T CB 0.262 69.112 68.868 -0.030 0.000 0.934 166 T HN 0.236 nan 8.240 nan 0.000 0.497 167 K N 2.881 123.280 120.400 -0.001 0.000 2.606 167 K HA 0.386 4.706 4.320 -0.000 0.000 0.196 167 K C -3.022 173.610 176.600 0.055 0.000 1.048 167 K CA -2.207 54.142 56.287 0.104 0.000 1.017 167 K CB 1.422 34.061 32.500 0.230 0.000 1.413 167 K HN 0.293 nan 8.250 nan 0.000 0.568 168 P HA 0.113 nan 4.420 nan 0.000 0.269 168 P C 0.482 177.835 177.300 0.088 0.000 1.215 168 P CA -0.276 62.847 63.100 0.039 0.000 0.780 168 P CB 0.966 32.767 31.700 0.169 0.000 0.898 169 K N 0.137 120.487 120.400 -0.084 0.000 2.323 169 K HA 0.103 4.423 4.320 -0.000 0.000 0.197 169 K C 0.647 177.344 176.600 0.162 0.000 1.043 169 K CA 0.763 56.961 56.287 -0.148 0.000 0.997 169 K CB 0.488 32.586 32.500 -0.670 0.000 0.807 169 K HN 0.588 nan 8.250 nan 0.000 0.497 170 E N 0.049 120.361 120.200 0.188 0.000 2.352 170 E HA 0.146 4.496 4.350 -0.000 0.000 0.280 170 E C -1.669 175.081 176.600 0.251 0.000 0.930 170 E CA -0.487 56.042 56.400 0.215 0.000 0.765 170 E CB 1.609 31.407 29.700 0.162 0.000 1.219 170 E HN 0.180 nan 8.360 nan 0.000 0.434 171 H N 4.265 123.366 119.070 0.051 0.000 2.708 171 H HA 0.346 4.902 4.556 -0.000 0.000 0.320 171 H C -1.253 173.968 175.328 -0.178 0.000 0.991 171 H CA -0.808 55.133 56.048 -0.177 0.000 1.243 171 H CB 1.239 30.976 29.762 -0.042 0.000 1.446 171 H HN 0.276 nan 8.280 nan 0.000 0.502 172 K N 5.531 125.796 120.400 -0.225 0.000 2.265 172 K HA 0.222 4.542 4.320 -0.000 0.000 0.267 172 K C -1.107 175.301 176.600 -0.320 0.000 0.994 172 K CA -0.771 55.376 56.287 -0.234 0.000 0.860 172 K CB 0.956 33.407 32.500 -0.081 0.000 1.099 172 K HN 0.523 nan 8.250 nan 0.000 0.448 173 K N 5.605 125.782 120.400 -0.372 0.000 2.274 173 K HA 0.350 4.670 4.320 -0.000 0.000 0.262 173 K C -1.106 175.341 176.600 -0.255 0.000 0.961 173 K CA -0.633 55.439 56.287 -0.359 0.000 0.833 173 K CB 0.849 33.092 32.500 -0.429 0.000 1.102 173 K HN 0.528 nan 8.250 nan 0.000 0.436 174 L N 5.101 126.157 121.223 -0.279 0.000 2.295 174 L HA 0.522 4.862 4.340 -0.000 0.000 0.285 174 L C -0.815 175.850 176.870 -0.341 0.000 1.035 174 L CA -0.821 53.919 54.840 -0.168 0.000 0.806 174 L CB 0.728 42.765 42.059 -0.038 0.000 1.214 174 L HN 0.539 nan 8.230 nan 0.000 0.426 175 F N 2.443 122.382 119.950 -0.018 0.000 2.546 175 F HA 0.433 4.960 4.527 -0.000 0.000 0.320 175 F C -0.125 175.664 175.800 -0.019 0.000 1.076 175 F CA -0.910 57.087 58.000 -0.005 0.000 0.928 175 F CB 1.910 40.895 39.000 -0.025 0.000 1.189 175 F HN 0.193 nan 8.300 nan 0.000 0.465 176 L N 3.485 124.813 121.223 0.175 0.000 2.319 176 L HA 0.517 4.857 4.340 -0.000 0.000 0.280 176 L C -0.777 176.136 176.870 0.071 0.000 1.099 176 L CA -0.236 54.631 54.840 0.044 0.000 0.828 176 L CB 0.765 42.747 42.059 -0.129 0.000 1.150 176 L HN 0.358 nan 8.230 nan 0.000 0.442 177 V N 5.919 125.859 119.914 0.043 0.000 2.328 177 V HA 0.344 4.464 4.120 -0.000 0.000 0.278 177 V C 0.030 176.187 176.094 0.104 0.000 1.021 177 V CA -0.651 61.694 62.300 0.074 0.000 0.838 177 V CB 1.084 32.934 31.823 0.045 0.000 0.999 177 V HN 0.757 nan 8.190 nan 0.000 0.447 178 Q N 4.664 124.537 119.800 0.122 0.000 2.296 178 Q HA 0.477 4.817 4.340 -0.000 0.000 0.262 178 Q C -0.698 175.422 176.000 0.200 0.000 0.981 178 Q CA -0.118 55.769 55.803 0.138 0.000 0.905 178 Q CB 1.297 30.106 28.738 0.119 0.000 1.186 178 Q HN 0.607 nan 8.270 nan 0.000 0.399 179 L N 2.403 123.766 121.223 0.234 0.000 2.399 179 L HA 0.217 4.557 4.340 -0.000 0.000 0.266 179 L C 0.585 177.582 176.870 0.212 0.000 1.114 179 L CA -0.715 54.280 54.840 0.258 0.000 0.804 179 L CB 0.676 42.914 42.059 0.299 0.000 1.146 179 L HN 0.530 nan 8.230 nan 0.000 0.451 180 Q N 0.856 120.701 119.800 0.076 0.000 2.524 180 Q HA -0.077 4.263 4.340 -0.000 0.000 0.246 180 Q C 0.876 176.719 176.000 -0.262 0.000 1.063 180 Q CA 0.049 55.799 55.803 -0.088 0.000 0.945 180 Q CB 0.749 29.391 28.738 -0.160 0.000 1.292 180 Q HN 0.580 nan 8.270 nan 0.000 0.518 181 E N 0.858 120.679 120.200 -0.632 0.000 2.085 181 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 181 E C -0.434 175.710 176.600 -0.760 0.000 0.994 181 E CA 1.258 56.955 56.400 -1.171 0.000 0.801 181 E CB 0.371 29.578 29.700 -0.822 0.000 0.743 181 E HN 0.306 nan 8.360 nan 0.000 0.453 182 K N -0.996 119.096 120.400 -0.514 0.000 2.469 182 K HA 0.712 5.032 4.320 -0.000 0.000 0.254 182 K C -1.485 174.910 176.600 -0.341 0.000 0.939 182 K CA -0.517 55.454 56.287 -0.528 0.000 0.812 182 K CB 2.408 34.662 32.500 -0.411 0.000 1.301 182 K HN 0.076 nan 8.250 nan 0.000 0.433 183 A N 1.366 123.988 122.820 -0.330 0.000 2.597 183 A HA 0.556 4.876 4.320 -0.000 0.000 0.292 183 A C -2.275 174.924 177.584 -0.642 0.000 1.057 183 A CA -0.724 51.032 52.037 -0.468 0.000 0.674 183 A CB 1.250 19.883 19.000 -0.612 0.000 1.278 183 A HN 0.521 nan 8.150 nan 0.000 0.416 184 L N 1.008 121.840 121.223 -0.651 0.000 2.296 184 L HA 0.894 5.234 4.340 -0.000 0.000 0.286 184 L C -1.738 174.753 176.870 -0.633 0.000 1.023 184 L CA -0.475 54.032 54.840 -0.555 0.000 0.812 184 L CB 0.455 42.335 42.059 -0.297 0.000 1.223 184 L HN 0.462 nan 8.230 nan 0.000 0.421 185 F N 4.344 124.158 119.950 -0.228 0.000 2.444 185 F HA 0.737 5.264 4.527 -0.000 0.000 0.342 185 F C 0.491 176.301 175.800 0.018 0.000 1.121 185 F CA -0.598 57.360 58.000 -0.070 0.000 0.997 185 F CB 1.751 40.733 39.000 -0.030 0.000 1.130 185 F HN 0.650 nan 8.300 nan 0.000 0.454 186 A N 3.563 126.513 122.820 0.217 0.000 2.249 186 A HA 0.705 5.025 4.320 -0.000 0.000 0.314 186 A C -0.873 176.810 177.584 0.164 0.000 1.290 186 A CA -0.611 51.519 52.037 0.155 0.000 0.893 186 A CB 0.302 19.357 19.000 0.091 0.000 1.165 186 A HN 0.552 nan 8.150 nan 0.000 0.530 187 V N 5.044 125.058 119.914 0.166 0.000 2.407 187 V HA 0.292 4.412 4.120 -0.000 0.000 0.278 187 V C -2.263 173.896 176.094 0.110 0.000 1.037 187 V CA -1.816 60.567 62.300 0.139 0.000 0.900 187 V CB 1.381 33.304 31.823 0.167 0.000 0.983 187 V HN 0.745 nan 8.190 nan 0.000 0.459 188 P HA 0.039 nan 4.420 nan 0.000 0.262 188 P C 0.622 177.988 177.300 0.109 0.000 1.182 188 P CA -0.103 63.052 63.100 0.091 0.000 0.761 188 P CB 0.317 32.085 31.700 0.114 0.000 0.795 189 K N 3.353 123.777 120.400 0.039 0.000 2.442 189 K HA -0.167 4.153 4.320 -0.000 0.000 0.198 189 K C 0.917 177.513 176.600 -0.007 0.000 1.044 189 K CA 1.269 57.572 56.287 0.027 0.000 0.948 189 K CB -0.535 31.971 32.500 0.010 0.000 0.762 189 K HN 0.310 nan 8.250 nan 0.000 0.472 190 N N 0.022 118.684 118.700 -0.064 0.000 2.515 190 N HA -0.113 4.627 4.740 -0.000 0.000 0.185 190 N C -0.486 174.847 175.510 -0.296 0.000 1.109 190 N CA 0.534 53.474 53.050 -0.183 0.000 0.903 190 N CB -0.244 38.076 38.487 -0.278 0.000 0.969 190 N HN 0.278 nan 8.380 nan 0.000 0.450 191 Y N 0.301 120.586 120.300 -0.025 0.000 2.549 191 Y HA 0.471 5.021 4.550 -0.000 0.000 0.339 191 Y C 0.285 176.183 175.900 -0.004 0.000 1.053 191 Y CA -0.993 57.101 58.100 -0.010 0.000 1.105 191 Y CB 1.708 40.167 38.460 -0.002 0.000 1.258 191 Y HN -0.310 nan 8.280 nan 0.000 0.478 192 K N 2.035 122.541 120.400 0.177 0.000 2.164 192 K HA 0.526 4.846 4.320 -0.000 0.000 0.258 192 K C -1.404 175.253 176.600 0.095 0.000 0.951 192 K CA -0.798 55.548 56.287 0.100 0.000 0.844 192 K CB 2.003 34.536 32.500 0.055 0.000 1.099 192 K HN 0.513 nan 8.250 nan 0.000 0.435 193 L N 3.993 125.235 121.223 0.033 0.000 2.282 193 L HA 0.454 4.794 4.340 -0.000 0.000 0.288 193 L C -0.834 175.979 176.870 -0.095 0.000 1.033 193 L CA -0.809 54.017 54.840 -0.024 0.000 0.807 193 L CB 1.032 43.083 42.059 -0.014 0.000 1.209 193 L HN 0.469 nan 8.230 nan 0.000 0.423 194 V N 2.336 122.226 119.914 -0.039 0.000 2.769 194 V HA 0.869 4.989 4.120 -0.000 0.000 0.312 194 V C -0.070 175.979 176.094 -0.076 0.000 1.061 194 V CA -0.573 61.701 62.300 -0.043 0.000 0.931 194 V CB 1.540 33.417 31.823 0.090 0.000 1.010 194 V HN 0.868 nan 8.190 nan 0.000 0.433 195 A N 3.312 126.085 122.820 -0.077 0.000 2.341 195 A HA 0.869 5.189 4.320 -0.000 0.000 0.326 195 A C 0.385 178.003 177.584 0.057 0.000 1.402 195 A CA 0.033 52.059 52.037 -0.019 0.000 0.957 195 A CB -0.033 18.942 19.000 -0.043 0.000 1.151 195 A HN 2.015 nan 8.150 nan 0.000 0.533 196 A N 5.406 128.177 122.820 -0.081 0.000 2.274 196 A HA 0.762 5.081 4.320 -0.000 0.000 0.309 196 A C -2.525 174.772 177.584 -0.479 0.000 1.226 196 A CA -1.743 50.137 52.037 -0.261 0.000 0.853 196 A CB 0.281 19.038 19.000 -0.405 0.000 1.146 196 A HN 0.586 nan 8.150 nan 0.000 0.518 197 P HA 0.153 nan 4.420 nan 0.000 0.274 197 P C 0.836 177.648 177.300 -0.813 0.000 1.231 197 P CA -0.351 62.048 63.100 -1.168 0.000 0.790 197 P CB 0.797 31.659 31.700 -1.397 0.000 0.951 198 L N 1.150 122.062 121.223 -0.518 0.000 2.131 198 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 198 L C 2.420 179.172 176.870 -0.197 0.000 1.092 198 L CA 1.687 56.364 54.840 -0.272 0.000 0.759 198 L CB -0.974 41.029 42.059 -0.093 0.000 0.903 198 L HN 0.384 nan 8.230 nan 0.000 0.435 199 F N 0.214 120.111 119.950 -0.088 0.000 2.365 199 F HA -0.110 4.417 4.527 -0.000 0.000 0.300 199 F C 2.313 178.111 175.800 -0.003 0.000 1.090 199 F CA 1.030 59.023 58.000 -0.013 0.000 1.408 199 F CB -0.758 38.233 39.000 -0.016 0.000 1.060 199 F HN -0.005 nan 8.300 nan 0.000 0.534 200 E N 1.559 121.488 120.200 -0.452 0.000 2.150 200 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 200 E C 1.810 178.283 176.600 -0.213 0.000 0.985 200 E CA 1.497 57.750 56.400 -0.244 0.000 0.814 200 E CB -0.493 28.956 29.700 -0.418 0.000 0.752 200 E HN 0.595 nan 8.360 nan 0.000 0.466 201 L N -0.538 120.468 121.223 -0.361 0.000 2.162 201 L HA 0.032 4.372 4.340 -0.000 0.000 0.205 201 L C 0.870 177.688 176.870 -0.087 0.000 1.086 201 L CA 0.065 54.670 54.840 -0.392 0.000 0.778 201 L CB -0.531 41.260 42.059 -0.447 0.000 0.928 201 L HN 0.146 nan 8.230 nan 0.000 0.446 202 Y N 2.610 122.860 120.300 -0.084 0.000 2.632 202 Y HA -0.083 4.467 4.550 -0.000 0.000 0.329 202 Y C 0.766 176.685 175.900 0.031 0.000 1.174 202 Y CA -0.093 58.004 58.100 -0.006 0.000 1.469 202 Y CB -0.102 38.377 38.460 0.032 0.000 1.242 202 Y HN 0.180 nan 8.280 nan 0.000 0.540 203 D N 3.550 123.526 120.400 -0.707 0.000 2.751 203 D HA -0.280 4.360 4.640 -0.000 0.000 0.233 203 D C -0.973 175.221 176.300 -0.177 0.000 1.149 203 D CA 1.178 54.871 54.000 -0.512 0.000 0.682 203 D CB -1.356 39.060 40.800 -0.638 0.000 1.068 203 D HN 0.622 nan 8.370 nan 0.000 0.429 204 N N -0.960 117.695 118.700 -0.075 0.000 2.644 204 N HA 0.489 5.229 4.740 -0.000 0.000 0.313 204 N C 0.991 176.542 175.510 0.069 0.000 1.863 204 N CA 0.385 53.458 53.050 0.038 0.000 0.918 204 N CB 0.142 38.713 38.487 0.141 0.000 1.320 204 N HN 0.190 nan 8.380 nan 0.000 0.490 205 A N 0.679 123.506 122.820 0.011 0.000 1.972 205 A HA 0.018 4.338 4.320 -0.000 0.000 0.219 205 A C -0.488 177.098 177.584 0.004 0.000 1.169 205 A CA 1.151 53.194 52.037 0.010 0.000 0.635 205 A CB -0.846 18.154 19.000 0.001 0.000 0.810 205 A HN 0.343 nan 8.150 nan 0.000 0.446 206 P HA -0.079 nan 4.420 nan 0.000 0.216 206 P C 1.694 178.965 177.300 -0.049 0.000 1.153 206 P CA 1.726 64.818 63.100 -0.014 0.000 0.848 206 P CB -0.255 31.441 31.700 -0.007 0.000 0.787 207 G N -2.339 106.409 108.800 -0.086 0.000 2.408 207 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.215 207 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.215 207 G C 0.729 175.327 174.900 -0.504 0.000 1.156 207 G CA 0.590 45.510 45.100 -0.301 0.000 0.793 207 G HN 0.271 nan 8.290 nan 0.000 0.535 208 Y N -0.219 120.040 120.300 -0.068 0.000 2.471 208 Y HA 0.425 4.975 4.550 -0.000 0.000 0.249 208 Y C 1.439 177.267 175.900 -0.120 0.000 1.116 208 Y CA -0.257 57.775 58.100 -0.114 0.000 1.240 208 Y CB 0.878 39.199 38.460 -0.231 0.000 1.251 208 Y HN 0.420 nan 8.280 nan 0.000 0.527 209 G N 1.555 110.356 108.800 0.003 0.000 2.795 209 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.664 209 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.664 209 G C -2.043 172.794 174.900 -0.105 0.000 1.381 209 G CA -0.442 44.620 45.100 -0.064 0.000 0.853 209 G HN 0.020 nan 8.290 nan 0.000 0.545 210 P HA 0.028 nan 4.420 nan 0.000 0.221 210 P C 1.958 179.046 177.300 -0.353 0.000 1.150 210 P CA 1.293 64.293 63.100 -0.168 0.000 0.800 210 P CB 0.178 31.799 31.700 -0.131 0.000 0.787 211 I N -0.706 119.475 120.570 -0.648 0.000 2.296 211 I HA -0.110 4.060 4.170 -0.000 0.000 0.242 211 I C 2.609 178.527 176.117 -0.331 0.000 1.087 211 I CA 0.956 61.751 61.300 -0.841 0.000 1.393 211 I CB -0.474 36.895 38.000 -1.052 0.000 1.093 211 I HN -0.212 nan 8.210 nan 0.000 0.421 212 I N 1.022 121.442 120.570 -0.250 0.000 2.286 212 I HA -0.265 3.905 4.170 -0.000 0.000 0.248 212 I C 2.714 178.748 176.117 -0.138 0.000 1.115 212 I CA 1.653 62.851 61.300 -0.170 0.000 1.392 212 I CB -0.321 37.595 38.000 -0.140 0.000 1.065 212 I HN 0.296 nan 8.210 nan 0.000 0.418 213 S N 0.043 115.690 115.700 -0.088 0.000 2.474 213 S HA -0.114 4.356 4.470 -0.000 0.000 0.235 213 S C 1.842 176.445 174.600 0.005 0.000 0.997 213 S CA 1.033 59.200 58.200 -0.055 0.000 0.949 213 S CB -0.526 62.664 63.200 -0.017 0.000 0.766 213 S HN 0.526 nan 8.310 nan 0.000 0.517 214 S N 0.784 116.517 115.700 0.054 0.000 2.556 214 S HA 0.335 4.805 4.470 -0.000 0.000 0.216 214 S C 1.486 176.173 174.600 0.144 0.000 0.970 214 S CA -0.304 57.986 58.200 0.150 0.000 0.912 214 S CB -0.623 62.740 63.200 0.271 0.000 0.790 214 S HN 0.473 nan 8.310 nan 0.000 0.504 215 L N 1.116 122.383 121.223 0.073 0.000 2.079 215 L HA -0.006 4.334 4.340 -0.000 0.000 0.210 215 L C -0.698 176.235 176.870 0.105 0.000 1.081 215 L CA 1.219 56.102 54.840 0.072 0.000 0.752 215 L CB -1.735 40.320 42.059 -0.007 0.000 0.896 215 L HN 0.257 nan 8.230 nan 0.000 0.433 216 P HA -0.203 nan 4.420 nan 0.000 0.215 216 P C 1.440 178.822 177.300 0.137 0.000 1.157 216 P CA 1.274 64.445 63.100 0.118 0.000 0.874 216 P CB 0.057 31.845 31.700 0.146 0.000 0.790 217 Q N -0.640 119.259 119.800 0.164 0.000 2.077 217 Q HA -0.141 4.199 4.340 -0.000 0.000 0.206 217 Q C 2.169 178.239 176.000 0.117 0.000 0.989 217 Q CA 1.442 57.328 55.803 0.138 0.000 0.853 217 Q CB -1.156 27.681 28.738 0.165 0.000 0.907 217 Q HN 0.242 nan 8.270 nan 0.000 0.418 218 L N -0.369 120.939 121.223 0.143 0.000 2.275 218 L HA -0.097 4.243 4.340 -0.000 0.000 0.215 218 L C 1.744 178.737 176.870 0.206 0.000 1.119 218 L CA 0.649 55.576 54.840 0.146 0.000 0.790 218 L CB -0.224 41.937 42.059 0.169 0.000 0.919 218 L HN 0.258 nan 8.230 nan 0.000 0.443 219 L N -0.934 120.444 121.223 0.257 0.000 2.567 219 L HA 0.005 4.345 4.340 -0.000 0.000 0.225 219 L C 2.615 179.677 176.870 0.321 0.000 1.119 219 L CA 0.380 55.486 54.840 0.444 0.000 0.871 219 L CB -0.141 42.182 42.059 0.439 0.000 1.036 219 L HN 0.275 nan 8.230 nan 0.000 0.459 220 S N 0.893 116.680 115.700 0.145 0.000 2.419 220 S HA -0.231 4.239 4.470 -0.000 0.000 0.233 220 S C 2.024 176.593 174.600 -0.051 0.000 1.016 220 S CA 0.965 59.207 58.200 0.070 0.000 0.974 220 S CB -0.412 62.810 63.200 0.036 0.000 0.786 220 S HN 0.589 nan 8.310 nan 0.000 0.492 221 R N -0.055 120.333 120.500 -0.186 0.000 2.237 221 R HA 0.123 4.463 4.340 -0.000 0.000 0.219 221 R C -0.392 175.634 176.300 -0.457 0.000 1.080 221 R CA 0.267 56.162 56.100 -0.341 0.000 0.995 221 R CB -0.598 29.429 30.300 -0.455 0.000 0.875 221 R HN 0.402 nan 8.270 nan 0.000 0.462 222 F N 2.011 121.769 119.950 -0.319 0.000 2.399 222 F HA 0.170 4.697 4.527 -0.000 0.000 0.342 222 F C 0.530 175.952 175.800 -0.630 0.000 1.106 222 F CA -1.145 56.515 58.000 -0.567 0.000 1.196 222 F CB 0.748 39.167 39.000 -0.967 0.000 1.163 222 F HN -0.043 nan 8.300 nan 0.000 0.547 223 N N 3.240 121.795 118.700 -0.242 0.000 2.521 223 N HA 0.193 4.933 4.740 -0.000 0.000 0.236 223 N C -1.368 174.033 175.510 -0.180 0.000 1.067 223 N CA -0.205 52.745 53.050 -0.166 0.000 0.939 223 N CB -0.207 38.242 38.487 -0.065 0.000 1.201 223 N HN 0.207 nan 8.380 nan 0.000 0.511 224 F N 3.409 123.335 119.950 -0.041 0.000 2.410 224 F HA 0.370 4.897 4.527 -0.000 0.000 0.348 224 F C 0.556 176.147 175.800 -0.349 0.000 1.106 224 F CA -0.766 57.087 58.000 -0.245 0.000 1.163 224 F CB 0.667 39.415 39.000 -0.421 0.000 1.129 224 F HN 0.240 nan 8.300 nan 0.000 0.516 225 I N 4.650 125.136 120.570 -0.140 0.000 2.321 225 I HA 0.108 4.278 4.170 -0.000 0.000 0.291 225 I C -0.663 175.256 176.117 -0.330 0.000 0.998 225 I CA -1.089 60.117 61.300 -0.157 0.000 1.227 225 I CB 0.503 38.453 38.000 -0.084 0.000 1.368 225 I HN 0.462 nan 8.210 nan 0.000 0.466 226 Y N 5.483 125.678 120.300 -0.175 0.000 2.636 226 Y HA 0.225 4.775 4.550 -0.000 0.000 0.341 226 Y C 1.174 176.919 175.900 -0.259 0.000 1.169 226 Y CA -0.275 57.552 58.100 -0.456 0.000 1.498 226 Y CB -0.270 37.819 38.460 -0.618 0.000 1.362 226 Y HN 0.490 nan 8.280 nan 0.000 0.494 227 N N 0.000 118.685 118.700 -0.025 0.000 1.763 227 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 227 N CA 0.000 53.093 53.050 0.072 0.000 0.885 227 N CB 0.000 38.437 38.487 -0.083 0.000 1.341 227 N HN 0.000 nan 8.380 nan 0.000 0.667