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 1yyo_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKMLEQLEKK LGYTFKDKSL LEKALTHVSY SKKEHYETLE FLGDALVNFF DATA SEQUENCE IVDLLVQYSP NKREGFLSPL KAYLISEEFF NLLAQKLELH KFIRIKRGKI DATA SEQUENCE NETIIGDVFK ALWAAVYIDS GRDANFTREL FYKLFKEDIL SAIKEGRVKK DATA SEQUENCE DYKTILQEIT QKRWKERPEY RLISVEGPHH KKKFIVEAKI KEYRTLGEGK DATA SEQUENCE SKKEAEQRAA EELIKLLEES VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.315 176.300 0.026 0.000 1.140 1 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 K N 2.164 122.579 120.400 0.023 0.000 2.339 2 K HA 0.185 4.506 4.320 0.001 0.000 0.260 2 K C 0.521 177.156 176.600 0.060 0.000 0.989 2 K CA -0.355 55.948 56.287 0.027 0.000 0.888 2 K CB 0.418 32.930 32.500 0.020 0.000 0.983 2 K HN 0.745 nan 8.250 nan 0.000 0.515 3 M N 0.662 120.300 119.600 0.064 0.000 2.073 3 M HA -0.170 4.310 4.480 0.001 0.000 0.258 3 M C 2.153 178.610 176.300 0.262 0.000 1.070 3 M CA 1.784 57.181 55.300 0.161 0.000 1.103 3 M CB -1.446 31.206 32.600 0.087 0.000 1.321 3 M HN 0.691 nan 8.290 nan 0.000 0.405 4 L N -0.243 121.052 121.223 0.119 0.000 1.956 4 L HA -0.268 4.073 4.340 0.001 0.000 0.216 4 L C 2.421 179.300 176.870 0.015 0.000 1.073 4 L CA 1.661 56.519 54.840 0.030 0.000 0.762 4 L CB -0.933 41.112 42.059 -0.024 0.000 0.889 4 L HN 0.388 nan 8.230 nan 0.000 0.433 5 E N -0.426 119.790 120.200 0.027 0.000 2.118 5 E HA -0.312 4.038 4.350 0.001 0.000 0.195 5 E C 2.170 178.790 176.600 0.034 0.000 0.992 5 E CA 1.310 57.723 56.400 0.021 0.000 0.804 5 E CB -0.157 29.554 29.700 0.019 0.000 0.741 5 E HN 0.500 nan 8.360 nan 0.000 0.458 6 Q N 0.618 120.468 119.800 0.083 0.000 2.167 6 Q HA -0.174 4.167 4.340 0.001 0.000 0.202 6 Q C 2.178 178.220 176.000 0.071 0.000 0.970 6 Q CA 0.844 56.717 55.803 0.116 0.000 0.855 6 Q CB 0.090 28.949 28.738 0.200 0.000 0.911 6 Q HN 0.233 nan 8.270 nan 0.000 0.438 7 L N 0.680 121.882 121.223 -0.034 0.000 2.127 7 L HA -0.001 4.340 4.340 0.001 0.000 0.203 7 L C 1.702 178.461 176.870 -0.184 0.000 1.080 7 L CA 1.654 56.276 54.840 -0.364 0.000 0.768 7 L CB -0.258 41.289 42.059 -0.854 0.000 0.924 7 L HN 0.138 nan 8.230 nan 0.000 0.444 8 E N -0.341 119.807 120.200 -0.087 0.000 2.219 8 E HA -0.245 4.106 4.350 0.001 0.000 0.198 8 E C 1.816 178.416 176.600 0.001 0.000 0.998 8 E CA 0.790 57.191 56.400 0.001 0.000 0.818 8 E CB -0.102 29.618 29.700 0.032 0.000 0.741 8 E HN 0.290 nan 8.360 nan 0.000 0.477 9 K N 1.584 121.975 120.400 -0.014 0.000 2.044 9 K HA -0.086 4.234 4.320 0.001 0.000 0.204 9 K C 1.756 178.347 176.600 -0.015 0.000 1.049 9 K CA 1.146 57.431 56.287 -0.004 0.000 0.945 9 K CB 0.080 32.582 32.500 0.004 0.000 0.724 9 K HN 0.002 nan 8.250 nan 0.000 0.440 10 K N 0.550 120.926 120.400 -0.039 0.000 2.148 10 K HA -0.113 4.208 4.320 0.001 0.000 0.204 10 K C 2.028 178.593 176.600 -0.057 0.000 1.050 10 K CA 0.673 56.929 56.287 -0.051 0.000 0.942 10 K CB -0.093 32.364 32.500 -0.071 0.000 0.724 10 K HN -0.014 nan 8.250 nan 0.000 0.446 11 L N 0.294 121.484 121.223 -0.054 0.000 2.109 11 L HA 0.017 4.358 4.340 0.001 0.000 0.207 11 L C 1.078 177.966 176.870 0.029 0.000 1.086 11 L CA 1.984 56.806 54.840 -0.030 0.000 0.760 11 L CB -0.393 41.647 42.059 -0.031 0.000 0.910 11 L HN 0.455 nan 8.230 nan 0.000 0.437 12 G N -2.263 106.566 108.800 0.047 0.000 2.132 12 G HA2 -0.326 3.635 3.960 0.001 0.000 0.228 12 G HA3 -0.326 3.635 3.960 0.001 0.000 0.228 12 G C -0.106 174.903 174.900 0.182 0.000 1.000 12 G CA 0.257 45.404 45.100 0.078 0.000 0.693 12 G HN 0.454 nan 8.290 nan 0.000 0.515 13 Y N -0.149 120.158 120.300 0.013 0.000 2.521 13 Y HA 0.585 5.135 4.550 0.001 0.000 0.332 13 Y C -0.739 175.188 175.900 0.045 0.000 1.121 13 Y CA -0.445 57.667 58.100 0.020 0.000 1.037 13 Y CB 1.591 40.021 38.460 -0.050 0.000 1.330 13 Y HN 0.172 nan 8.280 nan 0.000 0.452 14 T N 6.867 121.009 114.554 -0.686 0.000 2.864 14 T HA 0.398 4.749 4.350 0.001 0.000 0.310 14 T C -0.906 173.415 174.700 -0.632 0.000 1.040 14 T CA -0.384 61.473 62.100 -0.405 0.000 0.977 14 T CB -0.242 68.499 68.868 -0.212 0.000 0.976 14 T HN 0.346 nan 8.240 nan 0.000 0.459 15 F N 3.149 122.837 119.950 -0.437 0.000 2.602 15 F HA 0.117 4.645 4.527 0.002 0.000 0.367 15 F C 1.749 177.463 175.800 -0.143 0.000 1.126 15 F CA -0.451 57.431 58.000 -0.196 0.000 1.321 15 F CB 0.566 39.563 39.000 -0.006 0.000 1.094 15 F HN 0.484 nan 8.300 nan 0.000 0.594 16 K N 0.771 121.217 120.400 0.076 0.000 2.684 16 K HA 0.210 4.531 4.320 0.001 0.000 0.215 16 K C -0.775 175.878 176.600 0.089 0.000 1.073 16 K CA -0.096 56.217 56.287 0.044 0.000 1.197 16 K CB 0.051 32.561 32.500 0.016 0.000 0.955 16 K HN 0.529 nan 8.250 nan 0.000 0.473 17 D N 1.010 121.499 120.400 0.148 0.000 2.349 17 D HA 0.072 4.712 4.640 0.001 0.000 0.224 17 D C 0.355 176.714 176.300 0.100 0.000 1.323 17 D CA -0.309 53.762 54.000 0.118 0.000 0.917 17 D CB 0.897 41.777 40.800 0.133 0.000 1.524 17 D HN -0.129 nan 8.370 nan 0.000 0.505 18 K N 0.781 121.200 120.400 0.032 0.000 2.063 18 K HA -0.069 4.252 4.320 0.001 0.000 0.208 18 K C 1.695 178.255 176.600 -0.067 0.000 1.048 18 K CA 0.955 57.217 56.287 -0.041 0.000 0.928 18 K CB -0.297 32.187 32.500 -0.028 0.000 0.713 18 K HN 0.338 nan 8.250 nan 0.000 0.442 19 S N 1.905 117.595 115.700 -0.017 0.000 2.368 19 S HA -0.200 4.271 4.470 0.001 0.000 0.226 19 S C 1.925 176.510 174.600 -0.025 0.000 1.044 19 S CA 1.430 59.624 58.200 -0.010 0.000 1.062 19 S CB -0.430 62.779 63.200 0.015 0.000 0.931 19 S HN 0.193 nan 8.310 nan 0.000 0.440 20 L N 1.494 122.717 121.223 -0.001 0.000 2.042 20 L HA -0.020 4.321 4.340 0.001 0.000 0.210 20 L C 2.093 178.901 176.870 -0.103 0.000 1.076 20 L CA 1.531 56.382 54.840 0.018 0.000 0.749 20 L CB -0.582 41.562 42.059 0.143 0.000 0.893 20 L HN 0.329 nan 8.230 nan 0.000 0.432 21 L N -1.040 119.982 121.223 -0.336 0.000 2.056 21 L HA -0.229 4.111 4.340 0.001 0.000 0.207 21 L C 2.450 179.134 176.870 -0.311 0.000 1.078 21 L CA 1.399 55.864 54.840 -0.626 0.000 0.749 21 L CB -0.189 41.262 42.059 -1.014 0.000 0.901 21 L HN 0.395 nan 8.230 nan 0.000 0.433 22 E N -0.101 119.982 120.200 -0.195 0.000 2.023 22 E HA -0.341 4.010 4.350 0.001 0.000 0.196 22 E C 2.081 178.642 176.600 -0.066 0.000 1.003 22 E CA 1.749 58.082 56.400 -0.112 0.000 0.809 22 E CB -0.185 29.482 29.700 -0.056 0.000 0.755 22 E HN 0.330 nan 8.360 nan 0.000 0.449 23 K N 0.703 121.089 120.400 -0.023 0.000 2.089 23 K HA -0.211 4.110 4.320 0.001 0.000 0.210 23 K C 1.864 178.505 176.600 0.069 0.000 1.048 23 K CA 1.536 57.846 56.287 0.038 0.000 0.926 23 K CB -0.164 32.355 32.500 0.033 0.000 0.714 23 K HN 0.133 nan 8.250 nan 0.000 0.448 24 A N 0.156 122.977 122.820 0.003 0.000 2.235 24 A HA 0.087 4.408 4.320 0.001 0.000 0.208 24 A C 1.634 179.142 177.584 -0.127 0.000 1.172 24 A CA 0.534 52.570 52.037 -0.000 0.000 0.786 24 A CB -0.063 18.916 19.000 -0.034 0.000 0.804 24 A HN 0.339 nan 8.150 nan 0.000 0.479 25 L N -1.244 119.904 121.223 -0.125 0.000 2.624 25 L HA 0.098 4.439 4.340 0.001 0.000 0.222 25 L C 1.505 178.283 176.870 -0.154 0.000 1.046 25 L CA 0.686 55.422 54.840 -0.173 0.000 0.872 25 L CB 0.074 42.048 42.059 -0.141 0.000 1.190 25 L HN 0.422 nan 8.230 nan 0.000 0.487 26 T N -1.814 112.697 114.554 -0.072 0.000 2.898 26 T HA 0.058 4.409 4.350 0.001 0.000 0.301 26 T C -0.190 174.644 174.700 0.223 0.000 1.049 26 T CA -0.292 61.790 62.100 -0.031 0.000 1.095 26 T CB 0.905 69.782 68.868 0.014 0.000 0.976 26 T HN 0.080 nan 8.240 nan 0.000 0.539 27 H N 1.897 121.065 119.070 0.165 0.000 2.533 27 H HA 0.355 4.912 4.556 0.001 0.000 0.343 27 H C 1.189 176.641 175.328 0.206 0.000 1.160 27 H CA -0.841 55.386 56.048 0.298 0.000 1.218 27 H CB 1.762 31.644 29.762 0.201 0.000 1.566 27 H HN 0.474 nan 8.280 nan 0.000 0.522 28 V N 3.067 122.922 119.914 -0.099 0.000 2.363 28 V HA -0.322 3.799 4.120 0.001 0.000 0.254 28 V C 2.298 178.501 176.094 0.181 0.000 1.074 28 V CA 2.517 64.672 62.300 -0.242 0.000 1.069 28 V CB -1.097 30.380 31.823 -0.577 0.000 0.659 28 V HN 0.819 nan 8.190 nan 0.000 0.455 29 S N -1.876 114.147 115.700 0.538 0.000 2.660 29 S HA -0.096 4.375 4.470 0.001 0.000 0.228 29 S C 1.349 176.079 174.600 0.217 0.000 0.966 29 S CA 1.050 59.392 58.200 0.237 0.000 0.940 29 S CB -0.478 62.745 63.200 0.039 0.000 0.773 29 S HN 0.751 nan 8.310 nan 0.000 0.535 30 Y N 0.726 121.108 120.300 0.136 0.000 2.494 30 Y HA 0.470 5.021 4.550 0.001 0.000 0.271 30 Y C 0.347 176.303 175.900 0.093 0.000 1.113 30 Y CA -0.055 58.102 58.100 0.096 0.000 1.240 30 Y CB 0.745 39.270 38.460 0.109 0.000 1.268 30 Y HN 0.335 nan 8.280 nan 0.000 0.510 31 S N 0.599 116.496 115.700 0.327 0.000 2.706 31 S HA 0.310 4.781 4.470 0.001 0.000 0.270 31 S C -0.211 174.529 174.600 0.233 0.000 1.163 31 S CA -0.680 57.667 58.200 0.246 0.000 1.042 31 S CB 0.827 64.227 63.200 0.334 0.000 1.079 31 S HN 0.331 nan 8.310 nan 0.000 0.474 32 K N 2.739 123.231 120.400 0.153 0.000 2.296 32 K HA 0.106 4.427 4.320 0.001 0.000 0.200 32 K C 1.440 178.173 176.600 0.221 0.000 1.048 32 K CA 0.708 57.087 56.287 0.154 0.000 0.966 32 K CB 0.150 32.698 32.500 0.080 0.000 0.754 32 K HN 0.462 nan 8.250 nan 0.000 0.466 33 K N 0.464 120.961 120.400 0.163 0.000 2.323 33 K HA 0.001 4.322 4.320 0.001 0.000 0.197 33 K C 0.261 176.911 176.600 0.082 0.000 1.043 33 K CA 0.531 56.882 56.287 0.107 0.000 0.997 33 K CB 0.498 33.038 32.500 0.067 0.000 0.807 33 K HN -0.096 nan 8.250 nan 0.000 0.497 34 E N 1.270 121.553 120.200 0.138 0.000 3.386 34 E HA 0.051 4.402 4.350 0.001 0.000 0.236 34 E C -0.774 175.916 176.600 0.150 0.000 1.227 34 E CA -0.375 56.074 56.400 0.081 0.000 0.970 34 E CB 0.137 29.886 29.700 0.082 0.000 1.343 34 E HN 0.227 nan 8.360 nan 0.000 0.397 35 H N -0.507 118.614 119.070 0.085 0.000 3.247 35 H HA 0.224 4.780 4.556 0.001 0.000 0.262 35 H C 0.157 175.571 175.328 0.143 0.000 1.646 35 H CA -0.629 55.498 56.048 0.131 0.000 1.600 35 H CB -0.141 29.675 29.762 0.091 0.000 1.635 35 H HN 0.307 nan 8.280 nan 0.000 0.915 36 Y N -1.190 119.191 120.300 0.135 0.000 2.485 36 Y HA 0.283 4.834 4.550 0.001 0.000 0.260 36 Y C 1.911 177.851 175.900 0.066 0.000 1.173 36 Y CA -0.165 57.964 58.100 0.049 0.000 1.252 36 Y CB -0.332 38.159 38.460 0.051 0.000 1.123 36 Y HN 0.738 nan 8.280 nan 0.000 0.524 37 E N 1.363 121.411 120.200 -0.254 0.000 2.065 37 E HA -0.228 4.123 4.350 0.001 0.000 0.201 37 E C 1.291 177.852 176.600 -0.066 0.000 1.016 37 E CA 2.730 59.007 56.400 -0.204 0.000 0.818 37 E CB -0.052 29.639 29.700 -0.016 0.000 0.749 37 E HN 0.550 nan 8.360 nan 0.000 0.453 38 T N 1.112 115.619 114.554 -0.078 0.000 2.867 38 T HA -0.060 4.291 4.350 0.001 0.000 0.268 38 T C 1.881 176.623 174.700 0.070 0.000 1.057 38 T CA 0.940 63.029 62.100 -0.017 0.000 1.136 38 T CB -0.099 68.724 68.868 -0.076 0.000 0.874 38 T HN 0.156 nan 8.240 nan 0.000 0.466 39 L N 1.023 122.295 121.223 0.081 0.000 2.109 39 L HA -0.067 4.274 4.340 0.001 0.000 0.207 39 L C 2.826 179.792 176.870 0.160 0.000 1.086 39 L CA 1.369 56.286 54.840 0.130 0.000 0.760 39 L CB -0.531 41.615 42.059 0.145 0.000 0.910 39 L HN 0.345 nan 8.230 nan 0.000 0.437 40 E N 0.550 120.865 120.200 0.192 0.000 2.106 40 E HA -0.285 4.066 4.350 0.001 0.000 0.192 40 E C 2.057 178.734 176.600 0.129 0.000 0.984 40 E CA 1.393 57.906 56.400 0.188 0.000 0.806 40 E CB -0.686 29.141 29.700 0.211 0.000 0.750 40 E HN 0.318 nan 8.360 nan 0.000 0.458 41 F N 0.485 120.437 119.950 0.004 0.000 2.126 41 F HA -0.082 4.445 4.527 0.001 0.000 0.299 41 F C 2.001 177.785 175.800 -0.028 0.000 1.096 41 F CA 1.598 59.590 58.000 -0.013 0.000 1.255 41 F CB -0.429 38.557 39.000 -0.023 0.000 0.997 41 F HN 0.247 nan 8.300 nan 0.000 0.479 42 L N 0.150 121.545 121.223 0.285 0.000 2.072 42 L HA 0.135 4.475 4.340 0.001 0.000 0.205 42 L C 2.490 179.352 176.870 -0.013 0.000 1.079 42 L CA 2.061 56.985 54.840 0.140 0.000 0.752 42 L CB -1.524 40.599 42.059 0.107 0.000 0.906 42 L HN 0.150 nan 8.230 nan 0.000 0.436 43 G N -1.089 107.709 108.800 -0.004 0.000 2.450 43 G HA2 -0.363 3.598 3.960 0.001 0.000 0.220 43 G HA3 -0.363 3.598 3.960 0.001 0.000 0.220 43 G C 1.276 176.076 174.900 -0.166 0.000 1.130 43 G CA 0.984 46.031 45.100 -0.088 0.000 0.760 43 G HN 0.506 nan 8.290 nan 0.000 0.557 44 D N 0.711 121.047 120.400 -0.107 0.000 2.084 44 D HA -0.002 4.639 4.640 0.001 0.000 0.194 44 D C 2.724 178.934 176.300 -0.150 0.000 0.990 44 D CA 1.623 55.559 54.000 -0.107 0.000 0.826 44 D CB -0.343 40.389 40.800 -0.113 0.000 0.971 44 D HN 0.218 nan 8.370 nan 0.000 0.453 45 A N -0.216 122.510 122.820 -0.158 0.000 1.933 45 A HA -0.091 4.229 4.320 0.001 0.000 0.218 45 A C 2.139 179.573 177.584 -0.250 0.000 1.175 45 A CA 1.297 53.239 52.037 -0.157 0.000 0.628 45 A CB -0.832 18.103 19.000 -0.110 0.000 0.814 45 A HN 0.398 nan 8.150 nan 0.000 0.444 46 L N -0.211 120.788 121.223 -0.373 0.000 2.005 46 L HA -0.083 4.258 4.340 0.001 0.000 0.207 46 L C 2.405 178.673 176.870 -1.003 0.000 1.072 46 L CA 1.954 56.390 54.840 -0.674 0.000 0.744 46 L CB -0.570 41.071 42.059 -0.697 0.000 0.895 46 L HN 0.140 nan 8.230 nan 0.000 0.433 47 V N 0.311 119.756 119.914 -0.780 0.000 2.407 47 V HA -0.291 3.830 4.120 0.001 0.000 0.248 47 V C 2.405 178.236 176.094 -0.438 0.000 1.055 47 V CA 1.824 63.653 62.300 -0.786 0.000 1.049 47 V CB -1.053 30.443 31.823 -0.544 0.000 0.662 47 V HN 0.628 nan 8.190 nan 0.000 0.455 48 N N 0.286 118.847 118.700 -0.232 0.000 2.069 48 N HA -0.244 4.497 4.740 0.001 0.000 0.191 48 N C 1.717 177.198 175.510 -0.049 0.000 1.031 48 N CA 1.960 54.973 53.050 -0.062 0.000 0.852 48 N CB -0.364 38.103 38.487 -0.033 0.000 1.018 48 N HN 0.430 nan 8.380 nan 0.000 0.423 49 F N 0.551 120.342 119.950 -0.265 0.000 2.069 49 F HA -0.135 4.392 4.527 0.001 0.000 0.298 49 F C 1.728 177.510 175.800 -0.031 0.000 1.113 49 F CA 1.311 59.209 58.000 -0.171 0.000 1.214 49 F CB -0.969 37.884 39.000 -0.246 0.000 0.978 49 F HN -0.021 nan 8.300 nan 0.000 0.474 50 F N 1.068 120.567 119.950 -0.752 0.000 2.063 50 F HA -0.263 4.265 4.527 0.002 0.000 0.298 50 F C 2.637 178.217 175.800 -0.366 0.000 1.109 50 F CA 1.417 58.890 58.000 -0.879 0.000 1.212 50 F CB -1.672 36.608 39.000 -1.201 0.000 0.973 50 F HN 0.061 nan 8.300 nan 0.000 0.480 51 I N -0.771 119.793 120.570 -0.011 0.000 2.286 51 I HA -0.250 3.921 4.170 0.001 0.000 0.248 51 I C 2.268 178.463 176.117 0.131 0.000 1.115 51 I CA 0.876 62.275 61.300 0.165 0.000 1.392 51 I CB -0.499 37.628 38.000 0.210 0.000 1.065 51 I HN -0.052 nan 8.210 nan 0.000 0.418 52 V N 0.631 120.586 119.914 0.067 0.000 2.379 52 V HA -0.272 3.849 4.120 0.001 0.000 0.245 52 V C 2.162 178.300 176.094 0.072 0.000 1.044 52 V CA 2.141 64.485 62.300 0.074 0.000 1.036 52 V CB -0.580 31.296 31.823 0.089 0.000 0.664 52 V HN 0.431 nan 8.190 nan 0.000 0.453 53 D N -0.223 120.203 120.400 0.042 0.000 2.218 53 D HA -0.168 4.473 4.640 0.001 0.000 0.204 53 D C 1.858 178.178 176.300 0.033 0.000 0.976 53 D CA 0.952 54.977 54.000 0.041 0.000 0.853 53 D CB -0.012 40.758 40.800 -0.050 0.000 0.939 53 D HN 0.306 nan 8.370 nan 0.000 0.481 54 L N 0.097 121.391 121.223 0.118 0.000 2.131 54 L HA 0.038 4.379 4.340 0.001 0.000 0.206 54 L C 1.978 178.933 176.870 0.142 0.000 1.087 54 L CA 0.900 55.832 54.840 0.154 0.000 0.767 54 L CB -0.605 41.658 42.059 0.339 0.000 0.917 54 L HN 0.161 nan 8.230 nan 0.000 0.441 55 L N -0.776 120.517 121.223 0.117 0.000 1.948 55 L HA -0.167 4.173 4.340 0.001 0.000 0.212 55 L C 2.478 179.374 176.870 0.044 0.000 1.074 55 L CA 2.074 56.965 54.840 0.085 0.000 0.753 55 L CB -1.099 40.991 42.059 0.052 0.000 0.888 55 L HN 0.112 nan 8.230 nan 0.000 0.432 56 V N 0.245 120.170 119.914 0.019 0.000 2.527 56 V HA -0.339 3.782 4.120 0.001 0.000 0.255 56 V C 2.691 178.748 176.094 -0.061 0.000 1.081 56 V CA 2.062 64.361 62.300 -0.002 0.000 1.092 56 V CB -0.594 31.234 31.823 0.008 0.000 0.673 56 V HN 0.621 nan 8.190 nan 0.000 0.470 57 Q N -1.370 118.336 119.800 -0.157 0.000 2.123 57 Q HA -0.110 4.230 4.340 0.001 0.000 0.196 57 Q C 1.678 177.388 176.000 -0.483 0.000 0.958 57 Q CA 1.446 57.012 55.803 -0.395 0.000 0.841 57 Q CB 0.105 28.448 28.738 -0.658 0.000 0.915 57 Q HN 0.744 nan 8.270 nan 0.000 0.455 58 Y N -0.588 119.716 120.300 0.007 0.000 2.467 58 Y HA 0.317 4.868 4.550 0.001 0.000 0.250 58 Y C 0.405 176.329 175.900 0.040 0.000 1.155 58 Y CA -0.315 57.792 58.100 0.012 0.000 1.249 58 Y CB 0.779 39.236 38.460 -0.004 0.000 1.146 58 Y HN -0.088 nan 8.280 nan 0.000 0.524 59 S N 3.142 118.932 115.700 0.150 0.000 2.528 59 S HA 0.101 4.572 4.470 0.001 0.000 0.277 59 S C -1.166 173.527 174.600 0.155 0.000 1.297 59 S CA -1.411 56.891 58.200 0.170 0.000 1.052 59 S CB 0.789 64.083 63.200 0.156 0.000 0.917 59 S HN 0.075 nan 8.310 nan 0.000 0.492 60 P HA -0.156 nan 4.420 nan 0.000 0.208 60 P C 0.204 177.547 177.300 0.072 0.000 1.195 60 P CA 0.928 64.078 63.100 0.084 0.000 0.927 60 P CB -0.341 31.382 31.700 0.039 0.000 0.778 61 N N 0.508 119.251 118.700 0.072 0.000 2.497 61 N HA 0.007 4.747 4.740 0.001 0.000 0.271 61 N C 0.136 175.774 175.510 0.213 0.000 1.142 61 N CA 0.305 53.396 53.050 0.068 0.000 0.965 61 N CB 0.115 38.526 38.487 -0.128 0.000 1.077 61 N HN 0.007 nan 8.380 nan 0.000 0.462 62 K N 2.503 122.979 120.400 0.127 0.000 2.593 62 K HA 0.250 4.571 4.320 0.001 0.000 0.208 62 K C -0.116 176.543 176.600 0.098 0.000 1.051 62 K CA -0.537 55.816 56.287 0.110 0.000 1.111 62 K CB 0.698 33.233 32.500 0.060 0.000 0.849 62 K HN 0.256 nan 8.250 nan 0.000 0.479 63 R N 1.646 122.226 120.500 0.133 0.000 2.410 63 R HA 0.061 4.402 4.340 0.001 0.000 0.288 63 R C 1.237 177.601 176.300 0.106 0.000 1.051 63 R CA -0.067 56.097 56.100 0.106 0.000 1.021 63 R CB 1.081 31.442 30.300 0.102 0.000 1.032 63 R HN 0.182 nan 8.270 nan 0.000 0.481 64 E N 2.479 122.721 120.200 0.070 0.000 2.097 64 E HA -0.172 4.178 4.350 0.001 0.000 0.196 64 E C 1.539 178.175 176.600 0.061 0.000 1.000 64 E CA 2.133 58.565 56.400 0.052 0.000 0.804 64 E CB -0.058 29.667 29.700 0.042 0.000 0.740 64 E HN 0.847 nan 8.360 nan 0.000 0.454 65 G N 0.330 109.181 108.800 0.085 0.000 2.480 65 G HA2 -0.299 3.662 3.960 0.001 0.000 0.216 65 G HA3 -0.299 3.662 3.960 0.001 0.000 0.216 65 G C 1.538 176.520 174.900 0.136 0.000 1.200 65 G CA 0.912 46.071 45.100 0.098 0.000 0.782 65 G HN 0.376 nan 8.290 nan 0.000 0.554 66 F N 0.870 120.825 119.950 0.008 0.000 2.113 66 F HA 0.080 4.608 4.527 0.001 0.000 0.297 66 F C 2.391 178.194 175.800 0.004 0.000 1.103 66 F CA 0.599 58.600 58.000 0.003 0.000 1.248 66 F CB -0.436 38.564 39.000 0.000 0.000 0.999 66 F HN 0.016 nan 8.300 nan 0.000 0.475 67 L N 0.306 121.447 121.223 -0.138 0.000 1.990 67 L HA -0.257 4.084 4.340 0.001 0.000 0.213 67 L C 2.654 179.402 176.870 -0.205 0.000 1.072 67 L CA 2.103 56.805 54.840 -0.230 0.000 0.755 67 L CB -1.661 40.363 42.059 -0.058 0.000 0.889 67 L HN 0.089 nan 8.230 nan 0.000 0.432 68 S N -0.435 115.204 115.700 -0.102 0.000 2.378 68 S HA -0.204 4.267 4.470 0.001 0.000 0.229 68 S C -0.084 174.459 174.600 -0.096 0.000 1.052 68 S CA 2.098 60.256 58.200 -0.070 0.000 1.084 68 S CB -1.388 61.796 63.200 -0.027 0.000 0.950 68 S HN 0.330 nan 8.310 nan 0.000 0.440 69 P HA -0.094 nan 4.420 nan 0.000 0.214 69 P C 1.534 178.745 177.300 -0.148 0.000 1.163 69 P CA 0.932 63.963 63.100 -0.116 0.000 0.889 69 P CB -0.100 31.529 31.700 -0.119 0.000 0.790 70 L N -0.368 120.686 121.223 -0.282 0.000 1.955 70 L HA -0.255 4.086 4.340 0.001 0.000 0.213 70 L C 2.610 179.415 176.870 -0.109 0.000 1.072 70 L CA 1.892 56.587 54.840 -0.241 0.000 0.755 70 L CB -0.925 40.911 42.059 -0.373 0.000 0.888 70 L HN -0.061 nan 8.230 nan 0.000 0.432 71 K N 0.015 120.348 120.400 -0.110 0.000 2.097 71 K HA -0.326 3.995 4.320 0.001 0.000 0.214 71 K C 1.998 178.568 176.600 -0.051 0.000 1.052 71 K CA 2.027 58.280 56.287 -0.057 0.000 0.932 71 K CB -0.243 32.232 32.500 -0.042 0.000 0.716 71 K HN 0.361 nan 8.250 nan 0.000 0.455 72 A N 0.322 123.115 122.820 -0.045 0.000 1.892 72 A HA -0.235 4.086 4.320 0.001 0.000 0.218 72 A C 2.108 179.659 177.584 -0.054 0.000 1.188 72 A CA 1.826 53.840 52.037 -0.039 0.000 0.631 72 A CB -0.999 17.992 19.000 -0.016 0.000 0.822 72 A HN 0.659 nan 8.150 nan 0.000 0.447 73 Y N 0.004 120.209 120.300 -0.159 0.000 2.163 73 Y HA -0.097 4.454 4.550 0.001 0.000 0.288 73 Y C 1.832 177.568 175.900 -0.273 0.000 1.136 73 Y CA 1.639 59.619 58.100 -0.199 0.000 1.147 73 Y CB -0.300 38.023 38.460 -0.228 0.000 0.987 73 Y HN 0.176 nan 8.280 nan 0.000 0.509 74 L N 0.723 121.780 121.223 -0.276 0.000 2.187 74 L HA -0.188 4.153 4.340 0.001 0.000 0.213 74 L C 2.170 178.984 176.870 -0.094 0.000 1.100 74 L CA 1.841 56.511 54.840 -0.283 0.000 0.765 74 L CB -0.893 41.127 42.059 -0.065 0.000 0.904 74 L HN 0.577 nan 8.230 nan 0.000 0.437 75 I N -3.988 116.432 120.570 -0.250 0.000 3.956 75 I HA 0.217 4.388 4.170 0.001 0.000 0.333 75 I C 1.049 176.691 176.117 -0.791 0.000 1.302 75 I CA -0.312 60.728 61.300 -0.433 0.000 1.122 75 I CB -0.182 37.785 38.000 -0.054 0.000 1.013 75 I HN 0.133 nan 8.210 nan 0.000 0.405 76 S N 1.803 117.149 115.700 -0.590 0.000 2.560 76 S HA -0.014 4.457 4.470 0.001 0.000 0.284 76 S C 1.230 175.492 174.600 -0.565 0.000 1.327 76 S CA 0.219 58.156 58.200 -0.438 0.000 1.055 76 S CB 0.990 63.994 63.200 -0.326 0.000 0.868 76 S HN 0.648 nan 8.310 nan 0.000 0.506 77 E N 1.942 121.984 120.200 -0.263 0.000 2.110 77 E HA -0.295 4.055 4.350 0.001 0.000 0.193 77 E C 1.667 178.215 176.600 -0.086 0.000 0.988 77 E CA 1.404 57.746 56.400 -0.096 0.000 0.804 77 E CB -0.497 29.227 29.700 0.040 0.000 0.745 77 E HN 0.981 nan 8.360 nan 0.000 0.458 78 E N 0.373 120.519 120.200 -0.090 0.000 2.118 78 E HA -0.237 4.113 4.350 0.001 0.000 0.195 78 E C 1.936 178.492 176.600 -0.074 0.000 0.992 78 E CA 1.161 57.536 56.400 -0.041 0.000 0.804 78 E CB -0.561 29.147 29.700 0.014 0.000 0.741 78 E HN 0.377 nan 8.360 nan 0.000 0.458 79 F N 0.614 120.321 119.950 -0.405 0.000 2.367 79 F HA 0.060 4.588 4.527 0.001 0.000 0.298 79 F C 1.438 177.100 175.800 -0.231 0.000 1.094 79 F CA 0.487 58.213 58.000 -0.456 0.000 1.409 79 F CB -0.027 38.437 39.000 -0.893 0.000 1.064 79 F HN -0.075 nan 8.300 nan 0.000 0.528 80 F N 0.893 120.593 119.950 -0.416 0.000 2.259 80 F HA -0.115 4.412 4.527 0.001 0.000 0.298 80 F C 2.299 177.706 175.800 -0.654 0.000 1.088 80 F CA 0.798 58.423 58.000 -0.625 0.000 1.358 80 F CB -1.439 37.368 39.000 -0.322 0.000 1.040 80 F HN 0.068 nan 8.300 nan 0.000 0.505 81 N N 0.381 118.979 118.700 -0.170 0.000 2.149 81 N HA -0.172 4.569 4.740 0.001 0.000 0.188 81 N C 1.812 177.223 175.510 -0.164 0.000 1.019 81 N CA 1.074 54.045 53.050 -0.132 0.000 0.857 81 N CB -0.317 38.148 38.487 -0.037 0.000 0.997 81 N HN 0.199 nan 8.380 nan 0.000 0.426 82 L N 1.361 122.459 121.223 -0.208 0.000 2.046 82 L HA -0.094 4.247 4.340 0.001 0.000 0.208 82 L C 2.347 179.095 176.870 -0.203 0.000 1.077 82 L CA 1.118 55.865 54.840 -0.155 0.000 0.747 82 L CB -0.728 41.258 42.059 -0.122 0.000 0.896 82 L HN 0.159 nan 8.230 nan 0.000 0.432 83 L N -1.316 119.632 121.223 -0.458 0.000 2.141 83 L HA -0.141 4.200 4.340 0.001 0.000 0.209 83 L C 2.659 179.350 176.870 -0.298 0.000 1.094 83 L CA 0.964 55.530 54.840 -0.458 0.000 0.763 83 L CB -0.831 40.539 42.059 -1.148 0.000 0.908 83 L HN 0.269 nan 8.230 nan 0.000 0.437 84 A N 0.748 123.284 122.820 -0.475 0.000 1.902 84 A HA -0.238 4.082 4.320 0.001 0.000 0.217 84 A C 2.282 179.862 177.584 -0.006 0.000 1.181 84 A CA 1.660 53.561 52.037 -0.226 0.000 0.623 84 A CB -0.508 18.374 19.000 -0.196 0.000 0.818 84 A HN 0.627 nan 8.150 nan 0.000 0.443 85 Q N -0.410 119.400 119.800 0.016 0.000 2.224 85 Q HA -0.092 4.249 4.340 0.001 0.000 0.203 85 Q C 1.673 177.705 176.000 0.053 0.000 0.970 85 Q CA 1.375 57.219 55.803 0.068 0.000 0.865 85 Q CB -0.389 28.412 28.738 0.106 0.000 0.922 85 Q HN 0.583 nan 8.270 nan 0.000 0.445 86 K N 0.534 120.985 120.400 0.084 0.000 2.281 86 K HA -0.051 4.270 4.320 0.001 0.000 0.203 86 K C 1.577 178.213 176.600 0.060 0.000 1.046 86 K CA 0.995 57.335 56.287 0.089 0.000 0.938 86 K CB 0.076 32.677 32.500 0.168 0.000 0.737 86 K HN 0.277 nan 8.250 nan 0.000 0.458 87 L N -0.258 121.017 121.223 0.087 0.000 2.766 87 L HA 0.073 4.414 4.340 0.001 0.000 0.242 87 L C 0.375 177.232 176.870 -0.022 0.000 1.136 87 L CA -0.071 54.787 54.840 0.031 0.000 0.933 87 L CB 0.227 42.342 42.059 0.092 0.000 1.241 87 L HN 0.190 nan 8.230 nan 0.000 0.522 88 E N 1.309 121.487 120.200 -0.037 0.000 2.294 88 E HA -0.243 4.108 4.350 0.001 0.000 0.228 88 E C 1.034 177.568 176.600 -0.111 0.000 1.253 88 E CA 0.279 56.563 56.400 -0.192 0.000 0.716 88 E CB -0.552 29.077 29.700 -0.119 0.000 1.184 88 E HN 0.550 nan 8.360 nan 0.000 0.374 89 L N -1.043 120.158 121.223 -0.037 0.000 2.456 89 L HA -0.006 4.334 4.340 0.001 0.000 0.224 89 L C 1.797 178.799 176.870 0.220 0.000 1.148 89 L CA 1.861 56.752 54.840 0.085 0.000 0.825 89 L CB -0.823 41.215 42.059 -0.035 0.000 0.937 89 L HN 0.344 nan 8.230 nan 0.000 0.450 90 H N -1.438 117.737 119.070 0.176 0.000 2.696 90 H HA 0.220 4.777 4.556 0.001 0.000 0.288 90 H C 0.681 176.058 175.328 0.081 0.000 1.096 90 H CA 0.115 56.225 56.048 0.102 0.000 1.202 90 H CB -0.506 29.290 29.762 0.057 0.000 1.279 90 H HN 0.346 nan 8.280 nan 0.000 0.630 91 K N -0.281 120.206 120.400 0.144 0.000 2.517 91 K HA 0.128 4.449 4.320 0.001 0.000 0.210 91 K C -0.358 176.041 176.600 -0.335 0.000 1.166 91 K CA 0.025 56.251 56.287 -0.102 0.000 1.030 91 K CB 0.437 32.746 32.500 -0.318 0.000 0.974 91 K HN 0.307 nan 8.250 nan 0.000 0.585 92 F N 0.603 120.518 119.950 -0.058 0.000 2.706 92 F HA 0.369 4.897 4.527 0.002 0.000 0.313 92 F C 0.794 176.531 175.800 -0.104 0.000 1.096 92 F CA -0.697 57.254 58.000 -0.081 0.000 1.219 92 F CB 0.219 39.162 39.000 -0.095 0.000 1.051 92 F HN -0.232 nan 8.300 nan 0.000 0.568 93 I N 2.694 123.317 120.570 0.088 0.000 2.581 93 I HA 0.009 4.180 4.170 0.001 0.000 0.285 93 I C 0.558 176.630 176.117 -0.075 0.000 1.129 93 I CA 0.246 61.539 61.300 -0.011 0.000 1.397 93 I CB 0.327 38.332 38.000 0.009 0.000 1.399 93 I HN -0.039 nan 8.210 nan 0.000 0.537 94 R N 7.626 128.017 120.500 -0.182 0.000 2.612 94 R HA 0.410 4.751 4.340 0.001 0.000 0.273 94 R C -0.381 175.756 176.300 -0.271 0.000 1.376 94 R CA -0.060 55.801 56.100 -0.398 0.000 1.171 94 R CB 0.150 29.940 30.300 -0.850 0.000 1.151 94 R HN 0.594 nan 8.270 nan 0.000 0.560 95 I N 1.407 121.950 120.570 -0.046 0.000 2.892 95 I HA 0.317 4.488 4.170 0.001 0.000 0.306 95 I C -0.717 175.469 176.117 0.114 0.000 1.078 95 I CA -1.325 60.014 61.300 0.066 0.000 1.032 95 I CB 2.051 40.044 38.000 -0.012 0.000 1.229 95 I HN 0.363 nan 8.210 nan 0.000 0.435 96 K N 6.792 127.255 120.400 0.105 0.000 2.201 96 K HA 0.530 4.851 4.320 0.001 0.000 0.278 96 K C 0.177 176.784 176.600 0.011 0.000 1.027 96 K CA -0.508 55.824 56.287 0.076 0.000 0.909 96 K CB 1.780 34.316 32.500 0.060 0.000 1.062 96 K HN 0.800 nan 8.250 nan 0.000 0.465 97 R N 0.859 121.367 120.500 0.013 0.000 3.748 97 R HA -0.233 4.107 4.340 0.001 0.000 0.513 97 R C -0.401 175.891 176.300 -0.014 0.000 0.241 97 R CA 1.428 57.526 56.100 -0.003 0.000 1.601 97 R CB -1.340 28.956 30.300 -0.008 0.000 0.984 97 R HN 1.066 nan 8.270 nan 0.000 0.573 98 G N 0.722 109.511 108.800 -0.018 0.000 2.504 98 G HA2 0.415 4.376 3.960 0.001 0.000 0.326 98 G HA3 0.415 4.376 3.960 0.001 0.000 0.326 98 G C 0.143 175.026 174.900 -0.029 0.000 1.073 98 G CA -0.144 44.943 45.100 -0.021 0.000 1.030 98 G HN 0.392 nan 8.290 nan 0.000 0.448 99 K N 2.715 123.090 120.400 -0.041 0.000 2.601 99 K HA 0.095 4.416 4.320 0.001 0.000 0.214 99 K C 0.550 177.129 176.600 -0.035 0.000 1.628 99 K CA -0.383 55.873 56.287 -0.051 0.000 1.036 99 K CB 0.608 33.045 32.500 -0.104 0.000 1.352 99 K HN 0.549 nan 8.250 nan 0.000 0.607 100 I N 3.728 124.281 120.570 -0.029 0.000 2.587 100 I HA -0.021 4.150 4.170 0.001 0.000 0.284 100 I C -0.567 175.559 176.117 0.015 0.000 1.134 100 I CA 0.220 61.523 61.300 0.006 0.000 1.410 100 I CB 0.045 38.050 38.000 0.009 0.000 1.392 100 I HN 0.247 nan 8.210 nan 0.000 0.545 101 N N 4.269 122.993 118.700 0.040 0.000 2.701 101 N HA 0.236 4.977 4.740 0.001 0.000 0.290 101 N C -0.636 174.903 175.510 0.048 0.000 1.338 101 N CA -0.896 52.174 53.050 0.034 0.000 0.799 101 N CB 0.624 39.134 38.487 0.039 0.000 1.491 101 N HN 0.419 nan 8.380 nan 0.000 0.540 102 E N -0.958 119.265 120.200 0.039 0.000 2.385 102 E HA -0.006 4.345 4.350 0.001 0.000 0.201 102 E C -0.208 176.437 176.600 0.074 0.000 1.250 102 E CA 0.362 56.790 56.400 0.047 0.000 1.104 102 E CB -0.414 29.305 29.700 0.031 0.000 1.174 102 E HN 0.570 nan 8.360 nan 0.000 0.461 103 T N -0.578 114.034 114.554 0.096 0.000 3.115 103 T HA 0.149 4.499 4.350 0.001 0.000 0.256 103 T C 1.690 176.489 174.700 0.165 0.000 0.970 103 T CA -0.266 61.908 62.100 0.123 0.000 1.010 103 T CB 0.253 69.188 68.868 0.112 0.000 1.151 103 T HN 0.117 nan 8.240 nan 0.000 0.479 104 I N 1.434 122.107 120.570 0.172 0.000 2.614 104 I HA -0.023 4.147 4.170 0.001 0.000 0.258 104 I C 1.870 178.067 176.117 0.133 0.000 1.189 104 I CA 1.096 62.531 61.300 0.225 0.000 1.462 104 I CB -0.268 37.888 38.000 0.260 0.000 1.092 104 I HN 0.247 nan 8.210 nan 0.000 0.442 105 I N 0.513 121.151 120.570 0.114 0.000 2.277 105 I HA -0.103 4.068 4.170 0.001 0.000 0.243 105 I C 2.716 178.907 176.117 0.123 0.000 1.094 105 I CA 1.358 62.715 61.300 0.095 0.000 1.393 105 I CB -0.838 37.218 38.000 0.094 0.000 1.078 105 I HN 0.200 nan 8.210 nan 0.000 0.417 106 G N 0.647 109.543 108.800 0.159 0.000 2.418 106 G HA2 -0.242 3.719 3.960 0.001 0.000 0.217 106 G HA3 -0.242 3.719 3.960 0.001 0.000 0.217 106 G C 1.208 176.258 174.900 0.251 0.000 1.158 106 G CA 0.926 46.169 45.100 0.239 0.000 0.771 106 G HN 0.267 nan 8.290 nan 0.000 0.545 107 D N 0.160 120.703 120.400 0.238 0.000 2.144 107 D HA -0.085 4.555 4.640 0.001 0.000 0.199 107 D C 2.698 179.123 176.300 0.207 0.000 0.984 107 D CA 0.625 54.809 54.000 0.306 0.000 0.834 107 D CB -0.327 40.769 40.800 0.493 0.000 0.955 107 D HN 0.224 nan 8.370 nan 0.000 0.465 108 V N 0.690 120.585 119.914 -0.032 0.000 2.548 108 V HA -0.170 3.951 4.120 0.001 0.000 0.249 108 V C 2.015 178.090 176.094 -0.032 0.000 1.055 108 V CA 0.781 62.937 62.300 -0.240 0.000 1.065 108 V CB -0.490 31.159 31.823 -0.290 0.000 0.681 108 V HN 0.071 nan 8.190 nan 0.000 0.462 109 F N 1.578 121.475 119.950 -0.090 0.000 2.075 109 F HA -0.170 4.358 4.527 0.001 0.000 0.297 109 F C 2.274 178.062 175.800 -0.020 0.000 1.113 109 F CA 1.770 59.720 58.000 -0.084 0.000 1.218 109 F CB -0.321 38.599 39.000 -0.132 0.000 0.984 109 F HN 0.041 nan 8.300 nan 0.000 0.472 110 K N 0.406 120.765 120.400 -0.069 0.000 1.969 110 K HA -0.158 4.163 4.320 0.001 0.000 0.216 110 K C 2.332 178.906 176.600 -0.044 0.000 1.048 110 K CA 1.545 57.758 56.287 -0.124 0.000 0.948 110 K CB -1.015 31.472 32.500 -0.022 0.000 0.726 110 K HN 0.296 nan 8.250 nan 0.000 0.442 111 A N 1.763 124.613 122.820 0.050 0.000 1.940 111 A HA -0.239 4.082 4.320 0.001 0.000 0.221 111 A C 2.175 179.769 177.584 0.017 0.000 1.190 111 A CA 1.761 53.854 52.037 0.093 0.000 0.647 111 A CB -0.795 18.333 19.000 0.213 0.000 0.821 111 A HN 0.310 nan 8.150 nan 0.000 0.457 112 L N -1.405 119.756 121.223 -0.103 0.000 1.970 112 L HA -0.161 4.180 4.340 0.001 0.000 0.212 112 L C 2.262 179.035 176.870 -0.161 0.000 1.071 112 L CA 2.249 56.971 54.840 -0.196 0.000 0.751 112 L CB -0.984 40.835 42.059 -0.400 0.000 0.889 112 L HN 0.602 nan 8.230 nan 0.000 0.432 113 W N -0.590 120.652 121.300 -0.097 0.000 2.350 113 W HA -0.176 4.484 4.660 0.001 0.000 0.289 113 W C 2.507 179.034 176.519 0.014 0.000 1.215 113 W CA 1.278 58.583 57.345 -0.066 0.000 1.236 113 W CB -0.533 28.800 29.460 -0.211 0.000 1.130 113 W HN 0.336 nan 8.180 nan 0.000 0.541 114 A N 0.310 123.244 122.820 0.191 0.000 1.930 114 A HA -0.043 4.278 4.320 0.001 0.000 0.217 114 A C 2.058 179.803 177.584 0.268 0.000 1.175 114 A CA 2.034 54.190 52.037 0.197 0.000 0.627 114 A CB -1.179 17.898 19.000 0.129 0.000 0.815 114 A HN 0.187 nan 8.150 nan 0.000 0.443 115 A N -0.504 122.461 122.820 0.241 0.000 1.902 115 A HA 0.001 4.322 4.320 0.001 0.000 0.217 115 A C 2.191 180.001 177.584 0.376 0.000 1.181 115 A CA 1.752 53.997 52.037 0.346 0.000 0.623 115 A CB -0.892 18.330 19.000 0.371 0.000 0.818 115 A HN 0.388 nan 8.150 nan 0.000 0.443 116 V N -1.277 118.770 119.914 0.223 0.000 2.407 116 V HA -0.262 3.859 4.120 0.001 0.000 0.248 116 V C 2.319 178.401 176.094 -0.020 0.000 1.055 116 V CA 2.058 64.261 62.300 -0.162 0.000 1.049 116 V CB -1.014 30.711 31.823 -0.163 0.000 0.662 116 V HN 0.727 nan 8.190 nan 0.000 0.455 117 Y N 0.704 121.040 120.300 0.060 0.000 2.109 117 Y HA -0.187 4.364 4.550 0.001 0.000 0.285 117 Y C 2.265 178.210 175.900 0.076 0.000 1.131 117 Y CA 1.670 59.823 58.100 0.089 0.000 1.121 117 Y CB -0.308 38.219 38.460 0.112 0.000 0.987 117 Y HN 0.156 nan 8.280 nan 0.000 0.495 118 I N 0.299 120.896 120.570 0.045 0.000 2.163 118 I HA -0.326 3.845 4.170 0.001 0.000 0.243 118 I C 2.179 178.274 176.117 -0.036 0.000 1.085 118 I CA 2.023 63.290 61.300 -0.056 0.000 1.347 118 I CB -0.564 37.497 38.000 0.100 0.000 1.044 118 I HN 0.274 nan 8.210 nan 0.000 0.408 119 D N 0.798 121.232 120.400 0.056 0.000 2.104 119 D HA -0.176 4.465 4.640 0.001 0.000 0.194 119 D C 2.018 178.347 176.300 0.048 0.000 0.994 119 D CA 1.450 55.503 54.000 0.088 0.000 0.830 119 D CB 0.058 40.932 40.800 0.124 0.000 0.959 119 D HN 0.101 nan 8.370 nan 0.000 0.452 120 S N -0.827 114.876 115.700 0.005 0.000 2.641 120 S HA 0.125 4.596 4.470 0.001 0.000 0.239 120 S C 1.303 175.871 174.600 -0.053 0.000 0.972 120 S CA 0.759 58.973 58.200 0.022 0.000 0.954 120 S CB -0.356 62.919 63.200 0.124 0.000 0.767 120 S HN 0.589 nan 8.310 nan 0.000 0.539 121 G N 1.698 110.444 108.800 -0.089 0.000 2.256 121 G HA2 -0.303 3.658 3.960 0.001 0.000 0.272 121 G HA3 -0.303 3.658 3.960 0.001 0.000 0.272 121 G C 0.212 174.989 174.900 -0.205 0.000 1.076 121 G CA 0.060 45.092 45.100 -0.113 0.000 0.882 121 G HN 0.350 nan 8.290 nan 0.000 0.497 122 R N -1.166 119.076 120.500 -0.431 0.000 3.531 122 R HA -0.164 4.177 4.340 0.001 0.000 0.280 122 R C 0.155 176.216 176.300 -0.398 0.000 1.130 122 R CA 1.095 56.709 56.100 -0.809 0.000 0.757 122 R CB -1.591 28.459 30.300 -0.417 0.000 1.218 122 R HN 0.594 nan 8.270 nan 0.000 0.454 123 D N -0.553 119.743 120.400 -0.174 0.000 2.468 123 D HA 0.387 5.027 4.640 0.001 0.000 0.218 123 D C 1.204 177.681 176.300 0.294 0.000 1.155 123 D CA 0.663 54.721 54.000 0.097 0.000 0.924 123 D CB 0.625 41.512 40.800 0.146 0.000 1.029 123 D HN 0.327 nan 8.370 nan 0.000 0.515 124 A N 4.761 127.814 122.820 0.389 0.000 1.845 124 A HA -0.221 4.099 4.320 0.001 0.000 0.215 124 A C 1.968 179.738 177.584 0.311 0.000 1.195 124 A CA 0.980 53.310 52.037 0.488 0.000 0.616 124 A CB -0.341 18.924 19.000 0.442 0.000 0.832 124 A HN 0.593 nan 8.150 nan 0.000 0.443 125 N N -0.920 117.928 118.700 0.246 0.000 2.132 125 N HA -0.199 4.542 4.740 0.001 0.000 0.191 125 N C 1.508 177.099 175.510 0.134 0.000 1.015 125 N CA 1.857 55.010 53.050 0.172 0.000 0.864 125 N CB -0.578 38.007 38.487 0.164 0.000 1.006 125 N HN 0.556 nan 8.380 nan 0.000 0.430 126 F N 2.263 122.229 119.950 0.027 0.000 2.039 126 F HA -0.111 4.417 4.527 0.002 0.000 0.294 126 F C 2.373 178.137 175.800 -0.061 0.000 1.130 126 F CA 1.431 59.423 58.000 -0.013 0.000 1.189 126 F CB -1.076 37.914 39.000 -0.017 0.000 0.983 126 F HN -0.090 nan 8.300 nan 0.000 0.471 127 T N 1.321 115.724 114.554 -0.252 0.000 2.685 127 T HA -0.309 4.042 4.350 0.001 0.000 0.268 127 T C 2.078 176.431 174.700 -0.578 0.000 1.034 127 T CA 1.986 63.888 62.100 -0.331 0.000 1.149 127 T CB -0.519 68.452 68.868 0.172 0.000 0.860 127 T HN 0.315 nan 8.240 nan 0.000 0.449 128 R N 0.912 120.970 120.500 -0.737 0.000 2.083 128 R HA -0.167 4.174 4.340 0.001 0.000 0.237 128 R C 2.413 178.144 176.300 -0.948 0.000 1.137 128 R CA 1.843 57.027 56.100 -1.527 0.000 0.951 128 R CB -0.236 29.498 30.300 -0.944 0.000 0.851 128 R HN 0.246 nan 8.270 nan 0.000 0.434 129 E N 0.558 120.501 120.200 -0.427 0.000 2.038 129 E HA -0.203 4.148 4.350 0.001 0.000 0.195 129 E C 1.847 178.312 176.600 -0.225 0.000 1.000 129 E CA 1.355 57.658 56.400 -0.162 0.000 0.803 129 E CB -0.404 29.270 29.700 -0.044 0.000 0.750 129 E HN 0.298 nan 8.360 nan 0.000 0.448 130 L N 0.018 121.021 121.223 -0.367 0.000 2.081 130 L HA -0.160 4.180 4.340 0.001 0.000 0.212 130 L C 2.087 178.852 176.870 -0.175 0.000 1.080 130 L CA 1.794 56.473 54.840 -0.267 0.000 0.754 130 L CB -0.800 41.022 42.059 -0.395 0.000 0.893 130 L HN 0.262 nan 8.230 nan 0.000 0.433 131 F N -1.045 118.549 119.950 -0.593 0.000 2.060 131 F HA -0.256 4.271 4.527 0.001 0.000 0.295 131 F C 2.193 177.810 175.800 -0.306 0.000 1.120 131 F CA 1.769 59.322 58.000 -0.744 0.000 1.205 131 F CB -0.622 37.571 39.000 -1.345 0.000 0.986 131 F HN 0.113 nan 8.300 nan 0.000 0.470 132 Y N 1.006 121.233 120.300 -0.122 0.000 2.114 132 Y HA -0.289 4.262 4.550 0.001 0.000 0.282 132 Y C 2.582 178.387 175.900 -0.158 0.000 1.165 132 Y CA 1.756 59.803 58.100 -0.088 0.000 1.148 132 Y CB -1.305 37.122 38.460 -0.054 0.000 0.972 132 Y HN 0.046 nan 8.280 nan 0.000 0.504 133 K N 0.821 121.222 120.400 0.001 0.000 2.228 133 K HA -0.189 4.132 4.320 0.001 0.000 0.205 133 K C 1.402 177.900 176.600 -0.170 0.000 1.045 133 K CA 1.526 57.774 56.287 -0.064 0.000 0.931 133 K CB -0.442 32.024 32.500 -0.056 0.000 0.727 133 K HN 0.431 nan 8.250 nan 0.000 0.458 134 L N -1.391 119.639 121.223 -0.322 0.000 2.638 134 L HA 0.135 4.476 4.340 0.001 0.000 0.232 134 L C 0.741 177.009 176.870 -1.003 0.000 1.099 134 L CA -0.029 54.419 54.840 -0.653 0.000 0.883 134 L CB 0.281 41.855 42.059 -0.809 0.000 1.136 134 L HN -0.036 nan 8.230 nan 0.000 0.492 135 F N -1.652 118.149 119.950 -0.249 0.000 2.925 135 F HA 0.187 4.715 4.527 0.001 0.000 0.355 135 F C 1.899 177.680 175.800 -0.031 0.000 1.073 135 F CA -0.458 57.422 58.000 -0.201 0.000 1.127 135 F CB 0.132 38.865 39.000 -0.445 0.000 1.123 135 F HN -0.253 nan 8.300 nan 0.000 0.551 136 K N 1.515 122.004 120.400 0.147 0.000 2.020 136 K HA -0.259 4.062 4.320 0.001 0.000 0.212 136 K C 2.050 178.694 176.600 0.074 0.000 1.050 136 K CA 2.228 58.614 56.287 0.166 0.000 0.929 136 K CB -0.112 32.434 32.500 0.076 0.000 0.714 136 K HN 0.356 nan 8.250 nan 0.000 0.443 137 E N 0.433 120.646 120.200 0.023 0.000 2.049 137 E HA -0.251 4.100 4.350 0.001 0.000 0.198 137 E C 1.433 178.075 176.600 0.070 0.000 1.007 137 E CA 2.248 58.651 56.400 0.007 0.000 0.809 137 E CB -0.079 29.614 29.700 -0.011 0.000 0.749 137 E HN 0.367 nan 8.360 nan 0.000 0.450 138 D N 0.478 120.954 120.400 0.127 0.000 2.103 138 D HA -0.198 4.442 4.640 0.001 0.000 0.190 138 D C 2.017 178.483 176.300 0.276 0.000 0.997 138 D CA 1.809 55.932 54.000 0.205 0.000 0.833 138 D CB -0.244 40.710 40.800 0.257 0.000 0.961 138 D HN 0.261 nan 8.370 nan 0.000 0.447 139 I N 0.464 121.237 120.570 0.338 0.000 2.113 139 I HA -0.305 3.866 4.170 0.001 0.000 0.242 139 I C 2.370 178.607 176.117 0.199 0.000 1.064 139 I CA 1.046 62.562 61.300 0.360 0.000 1.320 139 I CB -0.478 37.756 38.000 0.389 0.000 1.028 139 I HN 0.066 nan 8.210 nan 0.000 0.406 140 L N 0.121 121.423 121.223 0.131 0.000 2.013 140 L HA -0.262 4.079 4.340 0.001 0.000 0.212 140 L C 2.753 179.658 176.870 0.060 0.000 1.073 140 L CA 1.537 56.411 54.840 0.057 0.000 0.753 140 L CB -0.736 41.286 42.059 -0.061 0.000 0.890 140 L HN 0.244 nan 8.230 nan 0.000 0.432 141 S N -0.041 115.702 115.700 0.071 0.000 2.353 141 S HA -0.220 4.251 4.470 0.001 0.000 0.222 141 S C 2.212 176.853 174.600 0.069 0.000 1.035 141 S CA 1.340 59.579 58.200 0.065 0.000 1.025 141 S CB -0.444 62.804 63.200 0.080 0.000 0.902 141 S HN 0.521 nan 8.310 nan 0.000 0.440 142 A N 1.220 124.099 122.820 0.099 0.000 1.940 142 A HA -0.081 4.240 4.320 0.001 0.000 0.219 142 A C 2.062 179.645 177.584 -0.003 0.000 1.176 142 A CA 1.259 53.324 52.037 0.046 0.000 0.631 142 A CB -0.726 18.289 19.000 0.025 0.000 0.814 142 A HN 0.497 nan 8.150 nan 0.000 0.446 143 I N -0.929 119.663 120.570 0.036 0.000 2.110 143 I HA -0.219 3.952 4.170 0.001 0.000 0.236 143 I C 2.540 178.704 176.117 0.079 0.000 1.068 143 I CA 1.237 62.566 61.300 0.048 0.000 1.333 143 I CB -0.399 37.655 38.000 0.090 0.000 1.054 143 I HN 0.209 nan 8.210 nan 0.000 0.402 144 K N 1.299 121.744 120.400 0.074 0.000 1.969 144 K HA -0.253 4.068 4.320 0.001 0.000 0.223 144 K C 1.925 178.558 176.600 0.055 0.000 1.048 144 K CA 2.416 58.744 56.287 0.069 0.000 0.983 144 K CB -0.769 31.757 32.500 0.044 0.000 0.738 144 K HN 0.510 nan 8.250 nan 0.000 0.446 145 E N 0.369 120.588 120.200 0.032 0.000 2.219 145 E HA -0.112 4.238 4.350 0.001 0.000 0.198 145 E C 0.903 177.509 176.600 0.010 0.000 0.998 145 E CA 0.829 57.238 56.400 0.015 0.000 0.818 145 E CB -0.268 29.437 29.700 0.008 0.000 0.741 145 E HN 0.400 nan 8.360 nan 0.000 0.477 146 G N 0.973 109.781 108.800 0.014 0.000 2.685 146 G HA2 -0.264 3.696 3.960 0.001 0.000 0.387 146 G HA3 -0.264 3.696 3.960 0.001 0.000 0.387 146 G C -0.993 173.834 174.900 -0.121 0.000 1.324 146 G CA -0.215 44.884 45.100 -0.000 0.000 0.878 146 G HN 0.360 nan 8.290 nan 0.000 0.527 147 R N -1.181 119.200 120.500 -0.198 0.000 2.573 147 R HA 0.676 5.017 4.340 0.001 0.000 0.272 147 R C -0.563 175.587 176.300 -0.250 0.000 1.009 147 R CA -0.587 55.277 56.100 -0.393 0.000 1.059 147 R CB 1.438 31.372 30.300 -0.610 0.000 1.112 147 R HN 0.683 nan 8.270 nan 0.000 0.517 148 V N 4.638 124.391 119.914 -0.268 0.000 2.315 148 V HA 0.201 4.322 4.120 0.001 0.000 0.265 148 V C -0.223 175.783 176.094 -0.147 0.000 1.019 148 V CA -0.762 61.446 62.300 -0.153 0.000 0.824 148 V CB 0.750 32.512 31.823 -0.103 0.000 1.072 148 V HN 0.776 nan 8.190 nan 0.000 0.448 149 K N 1.966 122.286 120.400 -0.134 0.000 2.402 149 K HA 0.164 4.484 4.320 0.001 0.000 0.265 149 K C 0.105 176.638 176.600 -0.112 0.000 0.978 149 K CA 0.045 56.276 56.287 -0.092 0.000 0.913 149 K CB 0.819 33.292 32.500 -0.045 0.000 0.954 149 K HN 0.427 nan 8.250 nan 0.000 0.511 150 K N 1.644 121.944 120.400 -0.166 0.000 2.249 150 K HA 0.008 4.329 4.320 0.001 0.000 0.280 150 K C -0.250 176.113 176.600 -0.395 0.000 1.033 150 K CA -0.313 55.742 56.287 -0.387 0.000 0.946 150 K CB 0.668 32.695 32.500 -0.788 0.000 1.005 150 K HN 0.474 nan 8.250 nan 0.000 0.469 151 D N 3.443 123.671 120.400 -0.286 0.000 2.631 151 D HA 0.021 4.662 4.640 0.001 0.000 0.227 151 D C 0.328 176.562 176.300 -0.110 0.000 1.146 151 D CA -0.097 53.821 54.000 -0.137 0.000 1.009 151 D CB -0.038 40.717 40.800 -0.076 0.000 1.057 151 D HN 0.435 nan 8.370 nan 0.000 0.509 152 Y N 1.393 121.707 120.300 0.023 0.000 2.151 152 Y HA -0.220 4.331 4.550 0.001 0.000 0.284 152 Y C 2.396 178.335 175.900 0.065 0.000 1.166 152 Y CA 1.189 59.315 58.100 0.042 0.000 1.163 152 Y CB -0.088 38.399 38.460 0.045 0.000 0.974 152 Y HN 0.194 nan 8.280 nan 0.000 0.511 153 K N -0.715 119.813 120.400 0.213 0.000 2.103 153 K HA -0.149 4.172 4.320 0.001 0.000 0.207 153 K C 1.950 178.639 176.600 0.149 0.000 1.048 153 K CA 1.944 58.341 56.287 0.183 0.000 0.930 153 K CB -0.438 32.108 32.500 0.076 0.000 0.716 153 K HN 0.290 nan 8.250 nan 0.000 0.444 154 T N 1.893 116.500 114.554 0.088 0.000 2.894 154 T HA -0.017 4.334 4.350 0.001 0.000 0.258 154 T C 1.990 176.728 174.700 0.063 0.000 1.043 154 T CA 1.070 63.209 62.100 0.064 0.000 1.141 154 T CB -0.206 68.679 68.868 0.028 0.000 0.873 154 T HN 0.333 nan 8.240 nan 0.000 0.449 155 I N 0.236 120.838 120.570 0.053 0.000 2.286 155 I HA -0.048 4.123 4.170 0.001 0.000 0.248 155 I C 2.352 178.519 176.117 0.083 0.000 1.115 155 I CA 1.308 62.638 61.300 0.049 0.000 1.392 155 I CB -0.627 37.388 38.000 0.024 0.000 1.065 155 I HN 0.088 nan 8.210 nan 0.000 0.418 156 L N 1.561 122.857 121.223 0.122 0.000 2.156 156 L HA -0.152 4.188 4.340 0.001 0.000 0.208 156 L C 2.588 179.533 176.870 0.126 0.000 1.095 156 L CA 1.929 56.852 54.840 0.137 0.000 0.770 156 L CB -1.033 41.129 42.059 0.171 0.000 0.914 156 L HN 0.415 nan 8.230 nan 0.000 0.439 157 Q N -0.019 119.855 119.800 0.122 0.000 2.268 157 Q HA -0.242 4.099 4.340 0.001 0.000 0.210 157 Q C 1.707 177.760 176.000 0.089 0.000 0.988 157 Q CA 2.340 58.208 55.803 0.109 0.000 0.883 157 Q CB -0.046 28.750 28.738 0.098 0.000 0.911 157 Q HN 0.734 nan 8.270 nan 0.000 0.430 158 E N -0.541 119.706 120.200 0.078 0.000 2.175 158 E HA 0.062 4.413 4.350 0.001 0.000 0.195 158 E C 2.039 178.679 176.600 0.066 0.000 0.934 158 E CA 0.504 56.941 56.400 0.062 0.000 0.870 158 E CB -0.096 29.628 29.700 0.041 0.000 0.838 158 E HN 0.341 nan 8.360 nan 0.000 0.474 159 I N 2.198 122.811 120.570 0.073 0.000 2.290 159 I HA -0.318 3.853 4.170 0.001 0.000 0.253 159 I C 2.688 178.870 176.117 0.109 0.000 1.112 159 I CA 1.932 63.274 61.300 0.069 0.000 1.377 159 I CB -0.520 37.536 38.000 0.093 0.000 1.060 159 I HN 0.294 nan 8.210 nan 0.000 0.428 160 T N -3.030 111.635 114.554 0.184 0.000 3.034 160 T HA -0.063 4.288 4.350 0.001 0.000 0.248 160 T C 1.606 176.453 174.700 0.245 0.000 1.040 160 T CA 0.277 62.578 62.100 0.336 0.000 1.107 160 T CB -0.057 69.006 68.868 0.326 0.000 0.932 160 T HN 0.185 nan 8.240 nan 0.000 0.474 161 Q N 1.332 121.217 119.800 0.142 0.000 2.515 161 Q HA 0.200 4.541 4.340 0.001 0.000 0.212 161 Q C 1.817 177.860 176.000 0.072 0.000 0.970 161 Q CA 1.109 56.975 55.803 0.104 0.000 0.941 161 Q CB -0.087 28.696 28.738 0.075 0.000 0.998 161 Q HN 0.698 nan 8.270 nan 0.000 0.518 162 K N -1.051 119.378 120.400 0.047 0.000 2.354 162 K HA 0.195 4.516 4.320 0.001 0.000 0.210 162 K C 1.582 178.132 176.600 -0.084 0.000 1.184 162 K CA -0.167 56.113 56.287 -0.011 0.000 0.880 162 K CB 0.196 32.680 32.500 -0.027 0.000 1.328 162 K HN -0.008 nan 8.250 nan 0.000 0.466 163 R N -0.601 119.793 120.500 -0.176 0.000 2.341 163 R HA -0.085 4.255 4.340 0.001 0.000 0.213 163 R C 0.444 176.298 176.300 -0.743 0.000 1.082 163 R CA 1.058 56.840 56.100 -0.529 0.000 1.017 163 R CB 0.120 29.936 30.300 -0.806 0.000 0.860 163 R HN 0.451 nan 8.270 nan 0.000 0.473 164 W N -0.928 120.384 121.300 0.020 0.000 1.320 164 W HA 0.171 4.832 4.660 0.001 0.000 0.188 164 W C 0.151 176.676 176.519 0.010 0.000 0.754 164 W CA -0.420 56.935 57.345 0.017 0.000 0.819 164 W CB 0.469 29.941 29.460 0.020 0.000 0.850 164 W HN -0.038 nan 8.180 nan 0.000 0.474 165 K N 0.696 121.201 120.400 0.175 0.000 3.349 165 K HA -0.242 4.079 4.320 0.001 0.000 0.310 165 K C -0.172 176.497 176.600 0.114 0.000 1.267 165 K CA 1.453 57.806 56.287 0.111 0.000 0.920 165 K CB -1.388 31.161 32.500 0.082 0.000 1.240 165 K HN 0.251 nan 8.250 nan 0.000 0.453 166 E N 0.404 120.697 120.200 0.154 0.000 2.288 166 E HA 0.365 4.716 4.350 0.001 0.000 0.268 166 E C -0.586 176.067 176.600 0.088 0.000 0.885 166 E CA -1.095 55.364 56.400 0.099 0.000 0.767 166 E CB 1.714 31.457 29.700 0.072 0.000 1.220 166 E HN 0.110 nan 8.360 nan 0.000 0.427 167 R N 1.809 122.338 120.500 0.048 0.000 2.528 167 R HA 0.379 4.720 4.340 0.001 0.000 0.271 167 R C -2.072 174.219 176.300 -0.015 0.000 1.056 167 R CA -1.598 54.524 56.100 0.037 0.000 1.117 167 R CB -0.041 30.282 30.300 0.039 0.000 1.085 167 R HN 0.331 nan 8.270 nan 0.000 0.530 168 P HA 0.080 nan 4.420 nan 0.000 0.281 168 P C -1.285 175.849 177.300 -0.277 0.000 1.249 168 P CA -0.514 62.474 63.100 -0.185 0.000 0.810 168 P CB 1.000 32.561 31.700 -0.231 0.000 1.008 169 E N 1.494 121.503 120.200 -0.319 0.000 2.183 169 E HA 0.391 4.742 4.350 0.001 0.000 0.271 169 E C -1.325 175.055 176.600 -0.367 0.000 0.919 169 E CA -0.878 55.376 56.400 -0.243 0.000 0.781 169 E CB 0.886 30.517 29.700 -0.114 0.000 1.140 169 E HN 0.321 nan 8.360 nan 0.000 0.402 170 Y N 1.510 121.811 120.300 0.001 0.000 2.335 170 Y HA 0.381 4.932 4.550 0.001 0.000 0.338 170 Y C 0.113 176.015 175.900 0.003 0.000 0.977 170 Y CA -0.863 57.239 58.100 0.003 0.000 1.114 170 Y CB 1.884 40.346 38.460 0.003 0.000 1.182 170 Y HN 0.492 nan 8.280 nan 0.000 0.463 171 R N 3.677 124.258 120.500 0.135 0.000 2.439 171 R HA 0.472 4.813 4.340 0.001 0.000 0.310 171 R C -1.503 174.850 176.300 0.089 0.000 0.955 171 R CA -1.053 55.098 56.100 0.085 0.000 0.853 171 R CB 0.914 31.238 30.300 0.040 0.000 1.171 171 R HN 0.722 nan 8.270 nan 0.000 0.449 172 L N 5.600 126.874 121.223 0.086 0.000 2.490 172 L HA 0.040 4.381 4.340 0.001 0.000 0.274 172 L C 0.363 177.275 176.870 0.070 0.000 1.201 172 L CA 0.572 55.467 54.840 0.092 0.000 0.869 172 L CB 0.642 42.763 42.059 0.104 0.000 1.123 172 L HN 0.773 nan 8.230 nan 0.000 0.484 173 I N 1.735 122.346 120.570 0.068 0.000 2.899 173 I HA 0.217 4.388 4.170 0.001 0.000 0.257 173 I C 0.674 176.809 176.117 0.031 0.000 1.115 173 I CA 0.681 62.007 61.300 0.043 0.000 1.451 173 I CB -0.240 37.783 38.000 0.038 0.000 1.251 173 I HN 0.698 nan 8.210 nan 0.000 0.456 174 S N -0.033 115.685 115.700 0.030 0.000 2.558 174 S HA 0.535 5.006 4.470 0.001 0.000 0.277 174 S C -1.201 173.367 174.600 -0.052 0.000 1.143 174 S CA -0.557 57.639 58.200 -0.006 0.000 0.865 174 S CB 1.405 64.597 63.200 -0.013 0.000 1.102 174 S HN 0.041 nan 8.310 nan 0.000 0.454 175 V N 1.497 121.337 119.914 -0.124 0.000 2.864 175 V HA 1.038 5.159 4.120 0.001 0.000 0.314 175 V C -0.716 175.252 176.094 -0.210 0.000 1.073 175 V CA -0.473 61.651 62.300 -0.293 0.000 0.956 175 V CB 1.392 32.917 31.823 -0.497 0.000 1.023 175 V HN 1.131 nan 8.190 nan 0.000 0.435 176 E N 2.046 122.107 120.200 -0.232 0.000 2.435 176 E HA 0.788 5.139 4.350 0.001 0.000 0.272 176 E C 0.085 176.608 176.600 -0.129 0.000 1.031 176 E CA -0.702 55.617 56.400 -0.134 0.000 0.872 176 E CB 1.449 31.095 29.700 -0.091 0.000 1.588 176 E HN 2.191 nan 8.360 nan 0.000 0.460 177 G N 0.664 109.413 108.800 -0.086 0.000 2.829 177 G HA2 -0.114 3.847 3.960 0.001 0.000 0.628 177 G HA3 -0.114 3.847 3.960 0.001 0.000 0.628 177 G C -2.528 172.319 174.900 -0.089 0.000 1.412 177 G CA -0.417 44.627 45.100 -0.094 0.000 0.864 177 G HN 0.634 nan 8.290 nan 0.000 0.544 178 P HA 0.135 nan 4.420 nan 0.000 0.268 178 P C 0.481 177.695 177.300 -0.143 0.000 1.205 178 P CA 0.139 63.103 63.100 -0.226 0.000 0.771 178 P CB 0.127 31.553 31.700 -0.457 0.000 0.858 179 H N 0.779 119.772 119.070 -0.128 0.000 2.570 179 H HA -0.090 4.467 4.556 0.001 0.000 0.280 179 H C 1.449 176.780 175.328 0.005 0.000 1.038 179 H CA 0.322 56.338 56.048 -0.053 0.000 1.186 179 H CB -0.194 29.572 29.762 0.007 0.000 1.339 179 H HN 0.607 nan 8.280 nan 0.000 0.615 180 H N -1.015 118.126 119.070 0.118 0.000 2.893 180 H HA 0.264 4.821 4.556 0.001 0.000 0.270 180 H C 0.355 175.721 175.328 0.062 0.000 1.095 180 H CA -0.197 55.897 56.048 0.077 0.000 1.186 180 H CB 0.713 30.508 29.762 0.055 0.000 1.562 180 H HN 0.112 nan 8.280 nan 0.000 0.536 181 K N 1.486 121.745 120.400 -0.235 0.000 3.218 181 K HA 0.211 4.532 4.320 0.001 0.000 0.187 181 K C -1.109 175.418 176.600 -0.121 0.000 1.186 181 K CA -0.255 55.959 56.287 -0.122 0.000 0.827 181 K CB 1.132 33.550 32.500 -0.138 0.000 1.083 181 K HN -0.009 nan 8.250 nan 0.000 0.583 182 K N 1.336 121.696 120.400 -0.067 0.000 2.154 182 K HA 0.192 4.512 4.320 0.001 0.000 0.264 182 K C -0.512 176.015 176.600 -0.121 0.000 1.008 182 K CA -0.295 55.902 56.287 -0.149 0.000 0.937 182 K CB 1.161 33.506 32.500 -0.258 0.000 1.002 182 K HN 0.137 nan 8.250 nan 0.000 0.469 183 K N 3.396 123.659 120.400 -0.227 0.000 2.521 183 K HA 0.215 4.536 4.320 0.001 0.000 0.248 183 K C -1.389 175.094 176.600 -0.195 0.000 0.978 183 K CA -0.446 55.774 56.287 -0.111 0.000 0.947 183 K CB 0.413 32.872 32.500 -0.067 0.000 1.165 183 K HN 0.277 nan 8.250 nan 0.000 0.445 184 F N 4.328 124.268 119.950 -0.017 0.000 2.396 184 F HA 0.376 4.904 4.527 0.001 0.000 0.343 184 F C 0.484 176.278 175.800 -0.010 0.000 1.104 184 F CA -0.501 57.490 58.000 -0.015 0.000 1.161 184 F CB 0.900 39.888 39.000 -0.020 0.000 1.146 184 F HN 0.273 nan 8.300 nan 0.000 0.522 185 I N 4.363 125.024 120.570 0.153 0.000 2.495 185 I HA 0.260 4.430 4.170 0.001 0.000 0.277 185 I C -0.769 175.410 176.117 0.103 0.000 1.045 185 I CA -0.512 60.845 61.300 0.095 0.000 1.135 185 I CB 1.400 39.427 38.000 0.044 0.000 1.241 185 I HN 0.324 nan 8.210 nan 0.000 0.469 186 V N 5.768 125.745 119.914 0.105 0.000 2.966 186 V HA 0.479 4.599 4.120 0.001 0.000 0.317 186 V C -0.286 175.870 176.094 0.103 0.000 1.070 186 V CA -0.153 62.210 62.300 0.105 0.000 1.008 186 V CB 2.284 34.165 31.823 0.096 0.000 1.070 186 V HN 0.784 nan 8.190 nan 0.000 0.457 187 E N 2.748 123.016 120.200 0.113 0.000 2.207 187 E HA 0.733 5.083 4.350 0.001 0.000 0.270 187 E C -1.070 175.608 176.600 0.130 0.000 0.927 187 E CA -0.845 55.611 56.400 0.094 0.000 0.799 187 E CB 1.926 31.657 29.700 0.052 0.000 1.172 187 E HN 0.914 nan 8.360 nan 0.000 0.404 188 A N 4.415 127.282 122.820 0.077 0.000 2.311 188 A HA 0.394 4.714 4.320 0.001 0.000 0.306 188 A C -0.863 176.656 177.584 -0.109 0.000 1.189 188 A CA -0.688 51.328 52.037 -0.034 0.000 0.791 188 A CB 0.883 19.931 19.000 0.080 0.000 1.172 188 A HN 0.536 nan 8.150 nan 0.000 0.481 189 K N 2.143 122.425 120.400 -0.196 0.000 2.207 189 K HA 0.741 5.062 4.320 0.001 0.000 0.255 189 K C -1.840 174.647 176.600 -0.188 0.000 0.941 189 K CA -0.670 55.527 56.287 -0.150 0.000 0.825 189 K CB 1.435 33.859 32.500 -0.127 0.000 1.119 189 K HN 0.572 nan 8.250 nan 0.000 0.430 190 I N 4.210 124.687 120.570 -0.154 0.000 2.563 190 I HA 0.212 4.383 4.170 0.001 0.000 0.285 190 I C 0.200 176.116 176.117 -0.336 0.000 1.123 190 I CA 0.074 61.254 61.300 -0.200 0.000 1.059 190 I CB 1.143 39.073 38.000 -0.116 0.000 1.229 190 I HN 1.001 nan 8.210 nan 0.000 0.442 191 K N 4.258 124.409 120.400 -0.415 0.000 10.479 191 K HA -0.339 3.982 4.320 0.001 0.000 0.489 191 K C 0.364 176.701 176.600 -0.438 0.000 0.452 191 K CA 2.690 58.651 56.287 -0.543 0.000 1.755 191 K CB -0.679 31.209 32.500 -1.018 0.000 0.798 191 K HN 0.805 nan 8.250 nan 0.000 1.199 192 E N -1.705 118.156 120.200 -0.566 0.000 2.639 192 E HA 0.162 4.513 4.350 0.001 0.000 0.225 192 E C -0.881 175.413 176.600 -0.510 0.000 0.921 192 E CA -0.184 55.901 56.400 -0.525 0.000 1.184 192 E CB 0.618 29.964 29.700 -0.591 0.000 1.160 192 E HN 0.240 nan 8.360 nan 0.000 0.547 193 Y N 0.801 120.997 120.300 -0.173 0.000 2.352 193 Y HA 0.551 5.102 4.550 0.001 0.000 0.326 193 Y C 0.406 176.245 175.900 -0.102 0.000 1.166 193 Y CA -0.577 57.456 58.100 -0.112 0.000 1.182 193 Y CB 0.963 39.367 38.460 -0.095 0.000 1.216 193 Y HN -0.282 nan 8.280 nan 0.000 0.474 194 R N 0.476 121.036 120.500 0.099 0.000 2.740 194 R HA 0.802 5.143 4.340 0.001 0.000 0.273 194 R C -1.336 174.986 176.300 0.037 0.000 0.998 194 R CA -0.950 55.169 56.100 0.032 0.000 0.900 194 R CB 2.567 32.867 30.300 -0.000 0.000 1.223 194 R HN 0.678 nan 8.270 nan 0.000 0.466 195 T N 1.074 115.643 114.554 0.025 0.000 2.821 195 T HA 0.440 4.791 4.350 0.001 0.000 0.306 195 T C -1.176 173.543 174.700 0.032 0.000 1.313 195 T CA -0.801 61.315 62.100 0.025 0.000 1.012 195 T CB 1.529 70.410 68.868 0.020 0.000 1.298 195 T HN 0.063 nan 8.240 nan 0.000 0.502 196 L N 0.564 121.803 121.223 0.028 0.000 2.299 196 L HA 0.969 5.310 4.340 0.001 0.000 0.268 196 L C 0.586 177.475 176.870 0.031 0.000 1.012 196 L CA -0.446 54.415 54.840 0.036 0.000 0.816 196 L CB 1.474 43.550 42.059 0.028 0.000 1.355 196 L HN 0.999 nan 8.230 nan 0.000 0.457 197 G N -0.056 108.766 108.800 0.037 0.000 2.752 197 G HA2 0.516 4.477 3.960 0.001 0.000 0.298 197 G HA3 0.516 4.477 3.960 0.001 0.000 0.298 197 G C -1.514 173.408 174.900 0.036 0.000 1.434 197 G CA -0.418 44.697 45.100 0.025 0.000 1.004 197 G HN 0.477 nan 8.290 nan 0.000 0.560 198 E N -0.533 119.684 120.200 0.028 0.000 2.235 198 E HA 0.807 5.158 4.350 0.001 0.000 0.265 198 E C 0.183 176.812 176.600 0.048 0.000 0.940 198 E CA -0.650 55.776 56.400 0.043 0.000 0.819 198 E CB 2.628 32.345 29.700 0.028 0.000 1.206 198 E HN 1.017 nan 8.360 nan 0.000 0.409 199 G N 0.303 109.151 108.800 0.080 0.000 2.328 199 G HA2 0.083 4.044 3.960 0.001 0.000 0.295 199 G HA3 0.083 4.044 3.960 0.001 0.000 0.295 199 G C -0.753 174.237 174.900 0.151 0.000 1.413 199 G CA -0.743 44.406 45.100 0.083 0.000 0.817 199 G HN 0.491 nan 8.290 nan 0.000 0.546 200 K N -1.179 119.299 120.400 0.130 0.000 2.458 200 K HA 0.427 4.748 4.320 0.001 0.000 0.194 200 K C 0.565 177.310 176.600 0.241 0.000 1.024 200 K CA 0.645 57.044 56.287 0.188 0.000 1.108 200 K CB 0.267 32.832 32.500 0.108 0.000 0.846 200 K HN 0.884 nan 8.250 nan 0.000 0.518 201 S N -0.505 115.254 115.700 0.098 0.000 2.537 201 S HA 0.300 4.770 4.470 0.001 0.000 0.270 201 S C 0.090 174.433 174.600 -0.429 0.000 1.142 201 S CA -1.135 56.917 58.200 -0.246 0.000 0.870 201 S CB 1.902 65.008 63.200 -0.157 0.000 1.112 201 S HN 0.091 nan 8.310 nan 0.000 0.466 202 K N 1.118 120.996 120.400 -0.870 0.000 2.160 202 K HA -0.181 4.140 4.320 0.001 0.000 0.206 202 K C 1.864 178.291 176.600 -0.288 0.000 1.047 202 K CA 1.702 57.656 56.287 -0.555 0.000 0.930 202 K CB -0.170 32.006 32.500 -0.540 0.000 0.720 202 K HN 0.661 nan 8.250 nan 0.000 0.450 203 K N 1.368 121.614 120.400 -0.256 0.000 2.005 203 K HA -0.162 4.159 4.320 0.001 0.000 0.206 203 K C 2.103 178.622 176.600 -0.135 0.000 1.044 203 K CA 1.256 57.430 56.287 -0.190 0.000 0.942 203 K CB 0.025 32.434 32.500 -0.151 0.000 0.727 203 K HN 0.067 nan 8.250 nan 0.000 0.439 204 E N 0.002 120.144 120.200 -0.096 0.000 2.171 204 E HA -0.239 4.112 4.350 0.001 0.000 0.197 204 E C 1.624 178.204 176.600 -0.033 0.000 0.997 204 E CA 1.178 57.553 56.400 -0.042 0.000 0.810 204 E CB -0.082 29.608 29.700 -0.016 0.000 0.738 204 E HN 0.445 nan 8.360 nan 0.000 0.467 205 A N 0.990 123.784 122.820 -0.043 0.000 1.872 205 A HA -0.170 4.150 4.320 0.001 0.000 0.214 205 A C 1.862 179.425 177.584 -0.035 0.000 1.187 205 A CA 1.417 53.448 52.037 -0.009 0.000 0.614 205 A CB -0.401 18.620 19.000 0.036 0.000 0.826 205 A HN 0.295 nan 8.150 nan 0.000 0.442 206 E N -0.918 119.215 120.200 -0.111 0.000 2.265 206 E HA -0.212 4.139 4.350 0.001 0.000 0.196 206 E C 2.098 178.620 176.600 -0.131 0.000 0.996 206 E CA 1.128 57.402 56.400 -0.210 0.000 0.832 206 E CB -0.035 29.340 29.700 -0.542 0.000 0.756 206 E HN 0.630 nan 8.360 nan 0.000 0.491 207 Q N 0.541 120.298 119.800 -0.072 0.000 2.096 207 Q HA -0.057 4.284 4.340 0.001 0.000 0.197 207 Q C 1.976 177.950 176.000 -0.045 0.000 0.964 207 Q CA 1.177 56.990 55.803 0.017 0.000 0.838 207 Q CB 0.077 28.852 28.738 0.063 0.000 0.906 207 Q HN -0.041 nan 8.270 nan 0.000 0.444 208 R N -0.374 120.089 120.500 -0.061 0.000 2.096 208 R HA 0.009 4.350 4.340 0.001 0.000 0.235 208 R C 1.888 178.126 176.300 -0.104 0.000 1.127 208 R CA 1.506 57.539 56.100 -0.111 0.000 0.968 208 R CB -0.541 29.729 30.300 -0.050 0.000 0.861 208 R HN 0.309 nan 8.270 nan 0.000 0.440 209 A N -0.111 122.697 122.820 -0.021 0.000 1.897 209 A HA 0.053 4.374 4.320 0.001 0.000 0.215 209 A C 2.279 179.896 177.584 0.055 0.000 1.181 209 A CA 1.352 53.409 52.037 0.032 0.000 0.620 209 A CB -0.888 18.174 19.000 0.104 0.000 0.821 209 A HN 0.417 nan 8.150 nan 0.000 0.443 210 A N -0.172 122.717 122.820 0.116 0.000 2.024 210 A HA -0.177 4.143 4.320 0.001 0.000 0.220 210 A C 1.944 179.550 177.584 0.036 0.000 1.164 210 A CA 1.818 53.959 52.037 0.173 0.000 0.643 210 A CB -0.481 18.681 19.000 0.272 0.000 0.806 210 A HN 0.720 nan 8.150 nan 0.000 0.451 211 E N -0.118 119.971 120.200 -0.185 0.000 2.007 211 E HA -0.222 4.129 4.350 0.001 0.000 0.194 211 E C 1.850 178.355 176.600 -0.157 0.000 0.999 211 E CA 1.324 57.472 56.400 -0.419 0.000 0.811 211 E CB -0.164 29.044 29.700 -0.820 0.000 0.762 211 E HN 0.551 nan 8.360 nan 0.000 0.450 212 E N 0.704 120.833 120.200 -0.118 0.000 2.070 212 E HA -0.222 4.129 4.350 0.001 0.000 0.197 212 E C 2.231 178.818 176.600 -0.021 0.000 1.004 212 E CA 0.742 57.109 56.400 -0.056 0.000 0.805 212 E CB -0.588 29.089 29.700 -0.039 0.000 0.744 212 E HN 0.280 nan 8.360 nan 0.000 0.451 213 L N 1.015 122.237 121.223 -0.002 0.000 2.351 213 L HA -0.159 4.181 4.340 0.001 0.000 0.220 213 L C 1.959 178.843 176.870 0.024 0.000 1.127 213 L CA 1.251 56.100 54.840 0.015 0.000 0.786 213 L CB -0.227 41.853 42.059 0.035 0.000 0.914 213 L HN 0.088 nan 8.230 nan 0.000 0.443 214 I N -1.296 119.295 120.570 0.035 0.000 2.512 214 I HA -0.115 4.056 4.170 0.001 0.000 0.247 214 I C 1.270 177.405 176.117 0.029 0.000 1.094 214 I CA 0.340 61.675 61.300 0.058 0.000 1.427 214 I CB -0.133 37.933 38.000 0.110 0.000 1.149 214 I HN 0.009 nan 8.210 nan 0.000 0.438 215 K N 1.652 122.063 120.400 0.017 0.000 3.225 215 K HA 0.124 4.445 4.320 0.001 0.000 0.282 215 K C 0.619 177.210 176.600 -0.014 0.000 1.060 215 K CA 0.304 56.596 56.287 0.008 0.000 1.186 215 K CB 0.195 32.700 32.500 0.008 0.000 1.214 215 K HN 0.351 nan 8.250 nan 0.000 0.428 216 L N -1.460 119.744 121.223 -0.032 0.000 3.188 216 L HA 0.050 4.391 4.340 0.001 0.000 0.327 216 L C 0.954 177.744 176.870 -0.133 0.000 1.009 216 L CA 0.156 54.955 54.840 -0.069 0.000 1.373 216 L CB 0.007 42.028 42.059 -0.063 0.000 2.331 216 L HN 0.126 nan 8.230 nan 0.000 0.594 217 L N 1.584 122.741 121.223 -0.109 0.000 2.109 217 L HA -0.044 4.296 4.340 0.001 0.000 0.207 217 L C 2.011 178.842 176.870 -0.064 0.000 1.086 217 L CA 2.321 57.082 54.840 -0.131 0.000 0.760 217 L CB -0.365 41.702 42.059 0.013 0.000 0.910 217 L HN 0.502 nan 8.230 nan 0.000 0.437 218 E N -1.642 118.542 120.200 -0.027 0.000 2.382 218 E HA -0.072 4.279 4.350 0.001 0.000 0.190 218 E C 0.568 177.152 176.600 -0.026 0.000 1.125 218 E CA 0.206 56.597 56.400 -0.015 0.000 0.929 218 E CB -0.062 29.640 29.700 0.003 0.000 1.053 218 E HN 0.509 nan 8.360 nan 0.000 0.475 219 E N 0.178 120.347 120.200 -0.051 0.000 2.434 219 E HA 0.136 4.487 4.350 0.001 0.000 0.207 219 E C 0.368 176.940 176.600 -0.046 0.000 0.929 219 E CA 0.128 56.502 56.400 -0.044 0.000 1.001 219 E CB 1.118 30.788 29.700 -0.050 0.000 1.016 219 E HN 0.127 nan 8.360 nan 0.000 0.502 220 S N 0.000 115.654 115.700 -0.077 0.000 2.498 220 S HA 0.000 4.471 4.470 0.001 0.000 0.327 220 S CA 0.000 58.175 58.200 -0.041 0.000 1.107 220 S CB 0.000 63.143 63.200 -0.094 0.000 0.593 220 S HN 0.000 nan 8.310 nan 0.000 0.517