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 3bw8_1_A DATA FIRST_RESID 1 DATA SEQUENCE PYADSFKEFT NIDEARAWGD KQFAKYKLSS SEKNALTIYT RNAARINGPL DATA SEQUENCE RANQGNTNGL PADIRKEVEQ IDKSFTKMQT PENIILFRGD DPGYLGPDFE DATA SEQUENCE NTILNRDGTI NKAVFEQVKL RFKGKDRKEY GYISTSLVNG SAFAGRPIIT DATA SEQUENCE KFKVLDGSKA GYIEPISTFK GQLEVLLPRS STYTISDMQI APNNKQIIIT DATA SEQUENCE ALLKR 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.226 177.300 -0.123 0.000 1.155 1 P CA 0.000 63.003 63.100 -0.162 0.000 0.800 1 P CB 0.000 31.517 31.700 -0.305 0.000 0.726 2 Y N 1.390 121.818 120.300 0.214 0.000 2.529 2 Y HA 0.466 5.021 4.550 0.009 0.000 0.290 2 Y C 2.201 178.275 175.900 0.290 0.000 1.177 2 Y CA 0.769 59.059 58.100 0.317 0.000 1.305 2 Y CB 0.078 38.619 38.460 0.135 0.000 1.047 2 Y HN 0.148 nan 8.280 nan 0.000 0.522 3 A N -1.089 121.898 122.820 0.279 0.000 2.220 3 A HA 0.063 4.388 4.320 0.008 0.000 0.211 3 A C 0.647 178.327 177.584 0.159 0.000 1.176 3 A CA -0.046 52.109 52.037 0.196 0.000 0.834 3 A CB -0.082 18.991 19.000 0.122 0.000 0.868 3 A HN 0.083 nan 8.150 nan 0.000 0.488 4 D N 0.473 120.943 120.400 0.117 0.000 2.372 4 D HA 0.275 4.920 4.640 0.008 0.000 0.243 4 D C 0.347 176.635 176.300 -0.020 0.000 1.297 4 D CA 0.313 54.298 54.000 -0.025 0.000 0.958 4 D CB 0.484 41.179 40.800 -0.175 0.000 1.114 4 D HN 0.150 nan 8.370 nan 0.000 0.496 5 S N -0.523 115.094 115.700 -0.139 0.000 2.601 5 S HA 0.435 4.910 4.470 0.008 0.000 0.271 5 S C -0.375 174.020 174.600 -0.341 0.000 1.305 5 S CA -0.307 57.844 58.200 -0.081 0.000 1.022 5 S CB 0.281 63.435 63.200 -0.076 0.000 0.940 5 S HN 0.202 nan 8.310 nan 0.000 0.525 6 F N 1.139 121.077 119.950 -0.020 0.000 2.539 6 F HA 0.409 4.941 4.527 0.009 0.000 0.318 6 F C 0.016 175.776 175.800 -0.066 0.000 1.135 6 F CA -1.176 56.808 58.000 -0.027 0.000 0.915 6 F CB 1.448 40.445 39.000 -0.004 0.000 1.176 6 F HN 0.302 nan 8.300 nan 0.000 0.440 7 K N 2.715 123.120 120.400 0.009 0.000 2.416 7 K HA 0.117 4.442 4.320 0.008 0.000 0.283 7 K C -0.587 175.956 176.600 -0.096 0.000 1.037 7 K CA 0.293 56.491 56.287 -0.148 0.000 0.995 7 K CB 0.495 32.787 32.500 -0.347 0.000 0.938 7 K HN 0.715 nan 8.250 nan 0.000 0.475 8 E N 5.100 125.241 120.200 -0.098 0.000 2.145 8 E HA 0.211 4.566 4.350 0.008 0.000 0.262 8 E C -1.093 175.534 176.600 0.045 0.000 0.883 8 E CA -0.647 55.788 56.400 0.059 0.000 0.748 8 E CB 0.385 30.165 29.700 0.132 0.000 1.140 8 E HN 0.503 nan 8.360 nan 0.000 0.417 9 F N 2.068 122.063 119.950 0.075 0.000 2.429 9 F HA 0.140 4.672 4.527 0.008 0.000 0.348 9 F C 1.777 177.620 175.800 0.072 0.000 1.109 9 F CA 0.442 58.463 58.000 0.035 0.000 1.232 9 F CB 1.501 40.501 39.000 -0.001 0.000 1.157 9 F HN 0.568 nan 8.300 nan 0.000 0.564 10 T N -2.646 112.032 114.554 0.207 0.000 2.992 10 T HA 0.072 4.427 4.350 0.008 0.000 0.255 10 T C 0.331 175.078 174.700 0.078 0.000 0.938 10 T CA -0.337 61.823 62.100 0.100 0.000 0.895 10 T CB -0.124 68.776 68.868 0.053 0.000 1.221 10 T HN 0.459 nan 8.240 nan 0.000 0.512 11 N N 1.421 120.190 118.700 0.116 0.000 2.406 11 N HA 0.225 4.970 4.740 0.008 0.000 0.251 11 N C 0.559 176.130 175.510 0.102 0.000 1.069 11 N CA -0.118 52.986 53.050 0.091 0.000 0.947 11 N CB 0.825 39.367 38.487 0.092 0.000 1.111 11 N HN 0.097 nan 8.380 nan 0.000 0.497 12 I N 3.134 123.735 120.570 0.051 0.000 2.248 12 I HA -0.280 3.895 4.170 0.008 0.000 0.248 12 I C 1.642 177.784 176.117 0.041 0.000 1.107 12 I CA 1.255 62.574 61.300 0.032 0.000 1.373 12 I CB -0.052 37.950 38.000 0.004 0.000 1.055 12 I HN 0.512 nan 8.210 nan 0.000 0.418 13 D N -0.231 120.199 120.400 0.050 0.000 2.137 13 D HA -0.167 4.478 4.640 0.008 0.000 0.202 13 D C 2.079 178.427 176.300 0.079 0.000 0.970 13 D CA 0.906 54.937 54.000 0.052 0.000 0.837 13 D CB -0.299 40.526 40.800 0.042 0.000 0.981 13 D HN 0.469 nan 8.370 nan 0.000 0.475 14 E N 0.921 121.193 120.200 0.120 0.000 2.077 14 E HA -0.159 4.196 4.350 0.008 0.000 0.193 14 E C 1.944 178.688 176.600 0.239 0.000 0.989 14 E CA 1.009 57.522 56.400 0.188 0.000 0.800 14 E CB 0.065 29.898 29.700 0.221 0.000 0.746 14 E HN 0.129 nan 8.360 nan 0.000 0.452 15 A N 1.893 124.807 122.820 0.156 0.000 1.858 15 A HA -0.212 4.112 4.320 0.008 0.000 0.216 15 A C 2.277 179.763 177.584 -0.163 0.000 1.190 15 A CA 1.709 53.597 52.037 -0.247 0.000 0.617 15 A CB -0.674 18.155 19.000 -0.285 0.000 0.827 15 A HN 0.292 nan 8.150 nan 0.000 0.443 16 R N -0.334 120.145 120.500 -0.036 0.000 2.081 16 R HA -0.104 4.240 4.340 0.008 0.000 0.235 16 R C 2.244 178.512 176.300 -0.054 0.000 1.131 16 R CA 1.534 57.628 56.100 -0.011 0.000 0.960 16 R CB -0.432 29.897 30.300 0.048 0.000 0.856 16 R HN 0.428 nan 8.270 nan 0.000 0.436 17 A N 0.312 123.138 122.820 0.010 0.000 1.877 17 A HA -0.213 4.112 4.320 0.008 0.000 0.216 17 A C 1.933 179.519 177.584 0.003 0.000 1.186 17 A CA 1.313 53.360 52.037 0.018 0.000 0.620 17 A CB -1.123 17.916 19.000 0.064 0.000 0.822 17 A HN 0.734 nan 8.150 nan 0.000 0.443 18 W N 0.641 121.861 121.300 -0.133 0.000 2.355 18 W HA -0.081 4.583 4.660 0.008 0.000 0.309 18 W C 2.231 178.561 176.519 -0.315 0.000 1.206 18 W CA 2.230 59.501 57.345 -0.123 0.000 1.284 18 W CB -0.474 29.004 29.460 0.030 0.000 1.145 18 W HN 0.257 nan 8.180 nan 0.000 0.502 19 G N -0.148 108.426 108.800 -0.378 0.000 2.402 19 G HA2 -0.272 3.692 3.960 0.008 0.000 0.216 19 G HA3 -0.272 3.692 3.960 0.008 0.000 0.216 19 G C 1.181 175.584 174.900 -0.829 0.000 1.162 19 G CA 1.292 45.632 45.100 -1.267 0.000 0.777 19 G HN 0.189 nan 8.290 nan 0.000 0.539 20 D N 0.477 120.614 120.400 -0.438 0.000 2.123 20 D HA -0.070 4.575 4.640 0.008 0.000 0.196 20 D C 2.385 178.609 176.300 -0.126 0.000 0.992 20 D CA 0.969 54.911 54.000 -0.097 0.000 0.833 20 D CB -0.067 40.710 40.800 -0.038 0.000 0.954 20 D HN 0.185 nan 8.370 nan 0.000 0.455 21 K N 0.254 120.512 120.400 -0.237 0.000 2.057 21 K HA -0.063 4.262 4.320 0.008 0.000 0.206 21 K C 2.122 178.486 176.600 -0.394 0.000 1.050 21 K CA 0.828 56.958 56.287 -0.262 0.000 0.935 21 K CB 0.054 32.401 32.500 -0.254 0.000 0.715 21 K HN -0.016 nan 8.250 nan 0.000 0.439 22 Q N -0.537 118.911 119.800 -0.586 0.000 2.061 22 Q HA -0.179 4.166 4.340 0.008 0.000 0.204 22 Q C 2.069 177.451 176.000 -1.030 0.000 0.984 22 Q CA 1.497 56.861 55.803 -0.732 0.000 0.846 22 Q CB -0.508 27.770 28.738 -0.767 0.000 0.902 22 Q HN 0.338 nan 8.270 nan 0.000 0.421 23 F N 1.345 120.815 119.950 -0.799 0.000 2.120 23 F HA -0.236 4.296 4.527 0.008 0.000 0.300 23 F C 2.170 177.669 175.800 -0.502 0.000 1.095 23 F CA 1.555 59.136 58.000 -0.698 0.000 1.249 23 F CB -0.353 38.601 39.000 -0.077 0.000 0.995 23 F HN 0.068 nan 8.300 nan 0.000 0.480 24 A N 0.197 122.844 122.820 -0.289 0.000 1.940 24 A HA -0.272 4.053 4.320 0.008 0.000 0.219 24 A C 2.304 179.693 177.584 -0.326 0.000 1.176 24 A CA 1.924 53.815 52.037 -0.244 0.000 0.631 24 A CB -0.899 18.037 19.000 -0.106 0.000 0.814 24 A HN 0.519 nan 8.150 nan 0.000 0.446 25 K N -1.570 118.596 120.400 -0.390 0.000 2.283 25 K HA -0.154 4.171 4.320 0.008 0.000 0.202 25 K C 1.503 178.005 176.600 -0.163 0.000 1.048 25 K CA 1.193 57.322 56.287 -0.263 0.000 0.948 25 K CB -0.294 32.060 32.500 -0.243 0.000 0.742 25 K HN 0.481 nan 8.250 nan 0.000 0.458 26 Y N 0.853 121.005 120.300 -0.247 0.000 2.274 26 Y HA -0.058 4.497 4.550 0.008 0.000 0.290 26 Y C 0.631 176.393 175.900 -0.229 0.000 1.145 26 Y CA 0.787 58.741 58.100 -0.243 0.000 1.203 26 Y CB -0.477 37.783 38.460 -0.332 0.000 0.984 26 Y HN -0.009 nan 8.280 nan 0.000 0.533 27 K N -0.141 120.183 120.400 -0.126 0.000 3.148 27 K HA -0.183 4.141 4.320 0.008 0.000 0.267 27 K C -0.683 175.855 176.600 -0.103 0.000 0.996 27 K CA 0.219 56.437 56.287 -0.116 0.000 0.737 27 K CB -1.830 30.629 32.500 -0.069 0.000 1.308 27 K HN 0.254 nan 8.250 nan 0.000 0.470 28 L N 0.789 121.921 121.223 -0.150 0.000 2.461 28 L HA 0.093 4.438 4.340 0.008 0.000 0.272 28 L C 1.321 178.148 176.870 -0.071 0.000 1.197 28 L CA 0.075 54.847 54.840 -0.114 0.000 0.836 28 L CB 0.681 42.662 42.059 -0.130 0.000 1.105 28 L HN 0.440 nan 8.230 nan 0.000 0.477 29 S N 0.383 116.052 115.700 -0.053 0.000 2.600 29 S HA 0.012 4.487 4.470 0.008 0.000 0.265 29 S C 1.177 175.766 174.600 -0.017 0.000 1.325 29 S CA -0.081 58.100 58.200 -0.031 0.000 1.002 29 S CB 1.486 64.669 63.200 -0.027 0.000 0.921 29 S HN 0.695 nan 8.310 nan 0.000 0.554 30 S N 1.423 117.119 115.700 -0.008 0.000 2.370 30 S HA -0.134 4.341 4.470 0.008 0.000 0.226 30 S C 1.958 176.558 174.600 -0.000 0.000 1.033 30 S CA 1.762 59.964 58.200 0.002 0.000 1.011 30 S CB -1.056 62.146 63.200 0.002 0.000 0.852 30 S HN 0.742 nan 8.310 nan 0.000 0.457 31 S N 0.878 116.574 115.700 -0.006 0.000 2.383 31 S HA -0.044 4.431 4.470 0.008 0.000 0.227 31 S C 1.774 176.366 174.600 -0.015 0.000 1.026 31 S CA 1.266 59.462 58.200 -0.007 0.000 0.981 31 S CB -0.355 62.842 63.200 -0.006 0.000 0.818 31 S HN 0.644 nan 8.310 nan 0.000 0.472 32 E N 1.039 121.223 120.200 -0.027 0.000 2.047 32 E HA -0.080 4.275 4.350 0.008 0.000 0.191 32 E C 2.151 178.728 176.600 -0.039 0.000 0.987 32 E CA 0.873 57.242 56.400 -0.052 0.000 0.799 32 E CB -0.021 29.631 29.700 -0.079 0.000 0.752 32 E HN 0.370 nan 8.360 nan 0.000 0.449 33 K N 0.650 121.047 120.400 -0.004 0.000 2.032 33 K HA -0.159 4.166 4.320 0.008 0.000 0.209 33 K C 1.932 178.544 176.600 0.019 0.000 1.048 33 K CA 1.427 57.738 56.287 0.040 0.000 0.927 33 K CB -0.270 32.280 32.500 0.083 0.000 0.712 33 K HN 0.155 nan 8.250 nan 0.000 0.441 34 N N 0.457 119.162 118.700 0.008 0.000 2.043 34 N HA -0.188 4.556 4.740 0.008 0.000 0.193 34 N C 1.944 177.455 175.510 0.002 0.000 1.037 34 N CA 0.983 54.035 53.050 0.003 0.000 0.851 34 N CB -0.148 38.340 38.487 0.002 0.000 1.027 34 N HN 0.194 nan 8.380 nan 0.000 0.422 35 A N 1.338 124.155 122.820 -0.005 0.000 1.908 35 A HA -0.113 4.212 4.320 0.008 0.000 0.218 35 A C 2.172 179.755 177.584 -0.003 0.000 1.181 35 A CA 1.123 53.159 52.037 -0.003 0.000 0.627 35 A CB -0.756 18.233 19.000 -0.018 0.000 0.818 35 A HN 0.187 nan 8.150 nan 0.000 0.445 36 L N -0.793 120.409 121.223 -0.036 0.000 2.083 36 L HA -0.155 4.190 4.340 0.008 0.000 0.209 36 L C 2.772 179.668 176.870 0.043 0.000 1.083 36 L CA 1.690 56.510 54.840 -0.033 0.000 0.752 36 L CB -0.801 41.216 42.059 -0.070 0.000 0.899 36 L HN 0.346 nan 8.230 nan 0.000 0.433 37 T N 0.082 114.644 114.554 0.014 0.000 2.746 37 T HA -0.144 4.211 4.350 0.008 0.000 0.267 37 T C 1.916 176.613 174.700 -0.005 0.000 1.039 37 T CA 1.325 63.420 62.100 -0.008 0.000 1.142 37 T CB -0.200 68.652 68.868 -0.027 0.000 0.866 37 T HN 0.186 nan 8.240 nan 0.000 0.444 38 I N 0.030 120.609 120.570 0.016 0.000 2.226 38 I HA -0.194 3.981 4.170 0.008 0.000 0.245 38 I C 2.245 178.387 176.117 0.042 0.000 1.100 38 I CA 1.439 62.749 61.300 0.017 0.000 1.374 38 I CB -0.368 37.650 38.000 0.030 0.000 1.057 38 I HN 0.241 nan 8.210 nan 0.000 0.413 39 Y N 1.880 122.161 120.300 -0.032 0.000 2.128 39 Y HA -0.357 4.199 4.550 0.010 0.000 0.284 39 Y C 2.914 178.822 175.900 0.013 0.000 1.154 39 Y CA 2.370 60.463 58.100 -0.011 0.000 1.149 39 Y CB -0.635 37.784 38.460 -0.069 0.000 0.976 39 Y HN 0.306 nan 8.280 nan 0.000 0.505 40 T N -1.403 113.178 114.554 0.045 0.000 2.867 40 T HA -0.214 4.141 4.350 0.008 0.000 0.268 40 T C 2.014 176.649 174.700 -0.109 0.000 1.057 40 T CA 1.402 63.492 62.100 -0.016 0.000 1.136 40 T CB -0.537 68.363 68.868 0.054 0.000 0.874 40 T HN 0.453 nan 8.240 nan 0.000 0.466 41 R N 1.671 122.081 120.500 -0.151 0.000 2.096 41 R HA 0.013 4.358 4.340 0.008 0.000 0.235 41 R C 0.528 176.774 176.300 -0.091 0.000 1.127 41 R CA 1.410 57.396 56.100 -0.191 0.000 0.968 41 R CB 0.043 30.257 30.300 -0.143 0.000 0.861 41 R HN 0.386 nan 8.270 nan 0.000 0.440 42 N N -1.007 117.633 118.700 -0.100 0.000 2.824 42 N HA 0.127 4.872 4.740 0.008 0.000 0.224 42 N C -0.364 175.051 175.510 -0.159 0.000 1.418 42 N CA 0.406 53.412 53.050 -0.073 0.000 0.743 42 N CB 1.265 39.734 38.487 -0.031 0.000 1.395 42 N HN 0.216 nan 8.380 nan 0.000 0.548 43 A N 1.567 124.198 122.820 -0.315 0.000 1.917 43 A HA -0.088 4.237 4.320 0.008 0.000 0.219 43 A C 2.140 179.641 177.584 -0.138 0.000 1.182 43 A CA 2.110 53.809 52.037 -0.564 0.000 0.633 43 A CB -0.559 18.015 19.000 -0.711 0.000 0.819 43 A HN 0.603 nan 8.150 nan 0.000 0.448 44 A N -0.639 122.155 122.820 -0.043 0.000 2.024 44 A HA -0.175 4.150 4.320 0.008 0.000 0.220 44 A C 2.173 179.788 177.584 0.051 0.000 1.164 44 A CA 1.389 53.446 52.037 0.034 0.000 0.643 44 A CB -0.494 18.528 19.000 0.037 0.000 0.806 44 A HN 0.522 nan 8.150 nan 0.000 0.451 45 R N -1.042 119.477 120.500 0.032 0.000 2.152 45 R HA -0.014 4.331 4.340 0.008 0.000 0.232 45 R C 1.547 177.900 176.300 0.088 0.000 1.117 45 R CA 1.427 57.557 56.100 0.049 0.000 0.981 45 R CB -0.265 30.055 30.300 0.033 0.000 0.870 45 R HN 0.629 nan 8.270 nan 0.000 0.451 46 I N -0.076 120.573 120.570 0.133 0.000 2.947 46 I HA -0.101 4.074 4.170 0.008 0.000 0.263 46 I C 1.541 177.797 176.117 0.231 0.000 1.130 46 I CA 0.282 61.714 61.300 0.219 0.000 1.448 46 I CB -0.056 38.166 38.000 0.370 0.000 1.222 46 I HN -0.012 nan 8.210 nan 0.000 0.453 47 N N 1.343 120.194 118.700 0.251 0.000 2.244 47 N HA -0.093 4.652 4.740 0.008 0.000 0.183 47 N C 1.840 177.436 175.510 0.143 0.000 1.016 47 N CA 1.468 54.652 53.050 0.223 0.000 0.866 47 N CB -0.603 38.036 38.487 0.254 0.000 0.980 47 N HN 0.394 nan 8.380 nan 0.000 0.430 48 G N 2.175 111.044 108.800 0.115 0.000 2.511 48 G HA2 -0.174 3.791 3.960 0.008 0.000 0.216 48 G HA3 -0.174 3.791 3.960 0.008 0.000 0.216 48 G C -0.730 174.210 174.900 0.067 0.000 1.218 48 G CA 0.617 45.768 45.100 0.084 0.000 0.788 48 G HN 0.319 nan 8.290 nan 0.000 0.560 49 P HA -0.046 nan 4.420 nan 0.000 0.216 49 P C 2.095 179.415 177.300 0.033 0.000 1.150 49 P CA 0.672 63.798 63.100 0.044 0.000 0.837 49 P CB -0.110 31.623 31.700 0.054 0.000 0.786 50 L N -1.161 120.096 121.223 0.058 0.000 2.046 50 L HA -0.179 4.166 4.340 0.008 0.000 0.208 50 L C 2.664 179.540 176.870 0.011 0.000 1.077 50 L CA 1.597 56.459 54.840 0.036 0.000 0.747 50 L CB -0.488 41.601 42.059 0.050 0.000 0.896 50 L HN -0.072 nan 8.230 nan 0.000 0.432 51 R N -0.417 120.117 120.500 0.055 0.000 2.092 51 R HA -0.111 4.234 4.340 0.008 0.000 0.231 51 R C 2.343 178.613 176.300 -0.049 0.000 1.119 51 R CA 1.244 57.378 56.100 0.057 0.000 0.970 51 R CB -0.402 29.965 30.300 0.112 0.000 0.864 51 R HN 0.338 nan 8.270 nan 0.000 0.440 52 A N 1.117 123.919 122.820 -0.031 0.000 2.015 52 A HA -0.136 4.189 4.320 0.008 0.000 0.219 52 A C 1.289 178.813 177.584 -0.099 0.000 1.163 52 A CA 1.428 53.436 52.037 -0.048 0.000 0.646 52 A CB -0.265 18.724 19.000 -0.017 0.000 0.806 52 A HN 0.338 nan 8.150 nan 0.000 0.448 53 N N -0.246 118.380 118.700 -0.124 0.000 2.230 53 N HA 0.125 4.870 4.740 0.008 0.000 0.202 53 N C -0.591 174.755 175.510 -0.274 0.000 1.119 53 N CA -0.045 52.918 53.050 -0.145 0.000 0.851 53 N CB 0.224 38.662 38.487 -0.082 0.000 0.990 53 N HN 0.355 nan 8.380 nan 0.000 0.497 54 Q N -0.327 119.167 119.800 -0.511 0.000 2.416 54 Q HA -0.253 4.092 4.340 0.008 0.000 0.319 54 Q C 0.773 176.352 176.000 -0.701 0.000 1.318 54 Q CA 0.606 55.687 55.803 -1.204 0.000 0.915 54 Q CB -2.016 26.185 28.738 -0.896 0.000 1.184 54 Q HN 0.623 nan 8.270 nan 0.000 0.444 55 G N 0.308 108.941 108.800 -0.280 0.000 2.189 55 G HA2 -0.370 3.595 3.960 0.008 0.000 0.267 55 G HA3 -0.370 3.595 3.960 0.008 0.000 0.267 55 G C 0.023 174.907 174.900 -0.026 0.000 0.975 55 G CA 0.326 45.423 45.100 -0.005 0.000 0.644 55 G HN 0.537 nan 8.290 nan 0.000 0.537 56 N N 1.435 120.092 118.700 -0.073 0.000 2.402 56 N HA 0.303 5.048 4.740 0.008 0.000 0.259 56 N C 1.833 177.331 175.510 -0.019 0.000 1.167 56 N CA 0.926 53.952 53.050 -0.040 0.000 0.949 56 N CB 0.608 39.063 38.487 -0.054 0.000 1.212 56 N HN 0.430 nan 8.380 nan 0.000 0.493 57 T N 0.778 115.333 114.554 0.002 0.000 2.929 57 T HA -0.107 4.248 4.350 0.008 0.000 0.271 57 T C 1.272 175.979 174.700 0.013 0.000 1.085 57 T CA 0.815 62.925 62.100 0.016 0.000 1.125 57 T CB -0.111 68.776 68.868 0.031 0.000 0.874 57 T HN 0.358 nan 8.240 nan 0.000 0.494 58 N N 1.934 120.636 118.700 0.005 0.000 2.289 58 N HA -0.000 4.744 4.740 0.008 0.000 0.184 58 N C 1.976 177.486 175.510 0.001 0.000 1.016 58 N CA 1.264 54.316 53.050 0.004 0.000 0.872 58 N CB -0.695 37.792 38.487 -0.000 0.000 0.973 58 N HN 0.683 nan 8.380 nan 0.000 0.433 59 G N -0.017 108.780 108.800 -0.005 0.000 2.985 59 G HA2 0.156 4.121 3.960 0.008 0.000 0.209 59 G HA3 0.156 4.121 3.960 0.008 0.000 0.209 59 G C 0.507 175.408 174.900 0.002 0.000 1.165 59 G CA -0.192 44.903 45.100 -0.007 0.000 0.776 59 G HN 0.123 nan 8.290 nan 0.000 0.541 60 L N 0.958 122.188 121.223 0.012 0.000 2.375 60 L HA 0.335 4.680 4.340 0.008 0.000 0.271 60 L C -2.002 174.883 176.870 0.025 0.000 1.107 60 L CA -2.042 52.813 54.840 0.024 0.000 0.806 60 L CB 1.102 43.184 42.059 0.039 0.000 1.146 60 L HN -0.125 nan 8.230 nan 0.000 0.447 61 P HA 0.011 nan 4.420 nan 0.000 0.268 61 P C 0.139 177.456 177.300 0.030 0.000 1.208 61 P CA -0.091 63.024 63.100 0.025 0.000 0.777 61 P CB 0.746 32.462 31.700 0.027 0.000 0.875 62 A N 2.928 125.763 122.820 0.025 0.000 1.917 62 A HA -0.253 4.071 4.320 0.008 0.000 0.219 62 A C 1.728 179.332 177.584 0.033 0.000 1.182 62 A CA 2.311 54.365 52.037 0.027 0.000 0.633 62 A CB -1.461 17.552 19.000 0.021 0.000 0.819 62 A HN 0.684 nan 8.150 nan 0.000 0.448 63 D N 0.325 120.744 120.400 0.032 0.000 2.144 63 D HA -0.174 4.471 4.640 0.008 0.000 0.199 63 D C 1.559 177.889 176.300 0.049 0.000 0.984 63 D CA 1.329 55.351 54.000 0.036 0.000 0.834 63 D CB -0.558 40.261 40.800 0.031 0.000 0.955 63 D HN 0.366 nan 8.370 nan 0.000 0.465 64 I N 0.499 121.103 120.570 0.056 0.000 2.286 64 I HA -0.095 4.080 4.170 0.008 0.000 0.245 64 I C 2.613 178.782 176.117 0.087 0.000 1.104 64 I CA 0.683 62.030 61.300 0.079 0.000 1.397 64 I CB -1.073 36.974 38.000 0.079 0.000 1.072 64 I HN 0.093 nan 8.210 nan 0.000 0.417 65 R N 1.514 122.054 120.500 0.067 0.000 2.083 65 R HA -0.197 4.148 4.340 0.008 0.000 0.237 65 R C 2.271 178.612 176.300 0.069 0.000 1.137 65 R CA 1.697 57.837 56.100 0.066 0.000 0.951 65 R CB -0.043 30.285 30.300 0.047 0.000 0.851 65 R HN 0.247 nan 8.270 nan 0.000 0.434 66 K N 0.057 120.491 120.400 0.056 0.000 2.097 66 K HA -0.153 4.172 4.320 0.008 0.000 0.206 66 K C 2.023 178.658 176.600 0.057 0.000 1.049 66 K CA 1.885 58.201 56.287 0.049 0.000 0.933 66 K CB 0.001 32.523 32.500 0.037 0.000 0.717 66 K HN 0.378 nan 8.250 nan 0.000 0.442 67 E N 0.246 120.487 120.200 0.069 0.000 2.072 67 E HA -0.145 4.210 4.350 0.008 0.000 0.191 67 E C 2.017 178.676 176.600 0.098 0.000 0.985 67 E CA 1.090 57.534 56.400 0.074 0.000 0.801 67 E CB 0.030 29.785 29.700 0.092 0.000 0.750 67 E HN 0.021 nan 8.360 nan 0.000 0.452 68 V N 1.726 121.729 119.914 0.150 0.000 2.343 68 V HA -0.260 3.865 4.120 0.008 0.000 0.247 68 V C 2.002 178.203 176.094 0.178 0.000 1.051 68 V CA 1.919 64.357 62.300 0.231 0.000 1.036 68 V CB -0.502 31.461 31.823 0.233 0.000 0.654 68 V HN 0.238 nan 8.190 nan 0.000 0.451 69 E N -0.463 119.806 120.200 0.114 0.000 2.085 69 E HA -0.258 4.097 4.350 0.008 0.000 0.194 69 E C 2.383 179.024 176.600 0.068 0.000 0.994 69 E CA 1.247 57.699 56.400 0.087 0.000 0.801 69 E CB -0.153 29.583 29.700 0.060 0.000 0.743 69 E HN 0.532 nan 8.360 nan 0.000 0.453 70 Q N 0.187 120.014 119.800 0.045 0.000 2.123 70 Q HA -0.064 4.281 4.340 0.008 0.000 0.199 70 Q C 2.298 178.280 176.000 -0.029 0.000 0.966 70 Q CA 0.936 56.742 55.803 0.006 0.000 0.845 70 Q CB -0.067 28.669 28.738 -0.005 0.000 0.907 70 Q HN 0.398 nan 8.270 nan 0.000 0.439 71 I N 1.092 121.642 120.570 -0.034 0.000 2.252 71 I HA -0.253 3.922 4.170 0.008 0.000 0.245 71 I C 1.602 177.737 176.117 0.030 0.000 1.102 71 I CA 1.033 62.247 61.300 -0.144 0.000 1.385 71 I CB -0.214 37.582 38.000 -0.341 0.000 1.064 71 I HN 0.051 nan 8.210 nan 0.000 0.414 72 D N 0.893 121.411 120.400 0.195 0.000 2.117 72 D HA -0.216 4.429 4.640 0.008 0.000 0.197 72 D C 2.083 178.486 176.300 0.172 0.000 0.987 72 D CA 1.225 55.397 54.000 0.286 0.000 0.829 72 D CB -0.173 40.753 40.800 0.210 0.000 0.961 72 D HN 0.228 nan 8.370 nan 0.000 0.460 73 K N 0.654 121.098 120.400 0.073 0.000 2.097 73 K HA -0.135 4.190 4.320 0.008 0.000 0.206 73 K C 2.100 178.683 176.600 -0.028 0.000 1.049 73 K CA 1.476 57.779 56.287 0.026 0.000 0.933 73 K CB -0.038 32.466 32.500 0.006 0.000 0.717 73 K HN 0.098 nan 8.250 nan 0.000 0.442 74 S N -0.226 115.409 115.700 -0.109 0.000 2.400 74 S HA -0.161 4.314 4.470 0.008 0.000 0.232 74 S C 1.734 176.144 174.600 -0.317 0.000 1.025 74 S CA 1.001 59.050 58.200 -0.251 0.000 0.993 74 S CB -0.591 62.391 63.200 -0.364 0.000 0.808 74 S HN 0.300 nan 8.310 nan 0.000 0.478 75 F N 2.987 122.874 119.950 -0.105 0.000 2.502 75 F HA 0.071 4.602 4.527 0.008 0.000 0.298 75 F C 2.786 178.534 175.800 -0.087 0.000 1.111 75 F CA 1.113 59.048 58.000 -0.107 0.000 1.445 75 F CB -0.943 38.026 39.000 -0.051 0.000 1.081 75 F HN 0.437 nan 8.300 nan 0.000 0.558 76 T N -2.802 111.800 114.554 0.079 0.000 3.051 76 T HA -0.126 4.229 4.350 0.008 0.000 0.269 76 T C 1.580 176.277 174.700 -0.005 0.000 1.127 76 T CA 1.038 63.162 62.100 0.040 0.000 1.107 76 T CB -0.237 68.646 68.868 0.025 0.000 0.898 76 T HN 0.281 nan 8.240 nan 0.000 0.517 77 K N -0.079 120.280 120.400 -0.068 0.000 2.367 77 K HA 0.353 4.678 4.320 0.008 0.000 0.195 77 K C 0.286 176.768 176.600 -0.197 0.000 1.060 77 K CA 0.105 56.331 56.287 -0.102 0.000 1.022 77 K CB 0.485 32.910 32.500 -0.125 0.000 0.894 77 K HN 0.400 nan 8.250 nan 0.000 0.540 78 M N 1.897 121.321 119.600 -0.293 0.000 2.072 78 M HA 0.285 4.770 4.480 0.008 0.000 0.331 78 M C -1.028 175.245 176.300 -0.046 0.000 1.004 78 M CA -0.205 54.815 55.300 -0.467 0.000 0.952 78 M CB 1.671 33.800 32.600 -0.785 0.000 1.511 78 M HN -0.108 nan 8.290 nan 0.000 0.422 79 Q N 0.552 120.378 119.800 0.043 0.000 2.456 79 Q HA 0.466 4.811 4.340 0.008 0.000 0.283 79 Q C -0.518 175.602 176.000 0.200 0.000 1.084 79 Q CA -0.674 55.205 55.803 0.127 0.000 0.801 79 Q CB 2.867 31.666 28.738 0.101 0.000 1.434 79 Q HN 0.577 nan 8.270 nan 0.000 0.419 80 T N 1.176 115.864 114.554 0.222 0.000 2.869 80 T HA 0.288 4.642 4.350 0.008 0.000 0.295 80 T C -1.889 172.958 174.700 0.246 0.000 0.987 80 T CA -1.671 60.613 62.100 0.306 0.000 1.109 80 T CB 0.575 69.641 68.868 0.328 0.000 0.932 80 T HN 0.375 nan 8.240 nan 0.000 0.518 81 P HA 0.182 nan 4.420 nan 0.000 0.257 81 P C -0.227 177.191 177.300 0.196 0.000 1.281 81 P CA 0.216 63.436 63.100 0.201 0.000 0.826 81 P CB 0.051 31.863 31.700 0.186 0.000 1.237 82 E N -1.260 119.074 120.200 0.222 0.000 2.416 82 E HA 0.254 4.609 4.350 0.008 0.000 0.280 82 E C -1.286 175.364 176.600 0.082 0.000 1.055 82 E CA -0.954 55.520 56.400 0.123 0.000 0.825 82 E CB -0.014 29.773 29.700 0.144 0.000 1.312 82 E HN -0.324 nan 8.360 nan 0.000 0.452 83 N N 1.465 120.125 118.700 -0.066 0.000 2.447 83 N HA 0.224 4.969 4.740 0.008 0.000 0.263 83 N C -0.236 175.312 175.510 0.063 0.000 1.226 83 N CA 0.206 53.164 53.050 -0.154 0.000 0.906 83 N CB 0.225 38.219 38.487 -0.822 0.000 1.060 83 N HN 0.491 nan 8.380 nan 0.000 0.468 84 I N -0.686 120.079 120.570 0.324 0.000 2.994 84 I HA 0.549 4.724 4.170 0.008 0.000 0.306 84 I C -0.974 175.313 176.117 0.284 0.000 1.195 84 I CA -1.068 60.390 61.300 0.262 0.000 1.001 84 I CB 1.038 39.140 38.000 0.171 0.000 1.244 84 I HN 0.091 nan 8.210 nan 0.000 0.437 85 I N 4.172 124.816 120.570 0.124 0.000 2.392 85 I HA 0.522 4.697 4.170 0.008 0.000 0.295 85 I C -0.137 175.892 176.117 -0.146 0.000 0.985 85 I CA -0.735 60.506 61.300 -0.099 0.000 1.221 85 I CB 1.404 39.248 38.000 -0.259 0.000 1.366 85 I HN 0.487 nan 8.210 nan 0.000 0.467 86 L N 5.662 126.783 121.223 -0.171 0.000 2.362 86 L HA 0.538 4.883 4.340 0.008 0.000 0.271 86 L C -0.987 175.820 176.870 -0.105 0.000 1.002 86 L CA -0.606 54.221 54.840 -0.023 0.000 0.818 86 L CB 2.009 44.134 42.059 0.109 0.000 1.298 86 L HN 0.289 nan 8.230 nan 0.000 0.420 87 F N 1.248 121.354 119.950 0.260 0.000 2.507 87 F HA 0.704 5.235 4.527 0.008 0.000 0.327 87 F C 0.113 176.035 175.800 0.203 0.000 1.068 87 F CA -0.654 57.481 58.000 0.226 0.000 0.965 87 F CB 1.870 41.066 39.000 0.326 0.000 1.192 87 F HN 0.320 nan 8.300 nan 0.000 0.476 88 R N 0.588 121.105 120.500 0.028 0.000 2.584 88 R HA 0.676 5.021 4.340 0.008 0.000 0.276 88 R C -1.125 174.648 176.300 -0.878 0.000 1.046 88 R CA -0.733 55.170 56.100 -0.327 0.000 0.906 88 R CB 1.972 32.265 30.300 -0.012 0.000 1.215 88 R HN 0.884 nan 8.270 nan 0.000 0.449 89 G N 2.035 110.001 108.800 -1.391 0.000 2.388 89 G HA2 0.433 4.398 3.960 0.008 0.000 0.330 89 G HA3 0.433 4.398 3.960 0.008 0.000 0.330 89 G C -1.162 173.472 174.900 -0.443 0.000 1.142 89 G CA -0.274 44.261 45.100 -0.942 0.000 0.908 89 G HN 0.587 nan 8.290 nan 0.000 0.473 90 D N 0.310 120.516 120.400 -0.323 0.000 2.645 90 D HA 0.285 4.930 4.640 0.008 0.000 0.228 90 D C -0.977 175.269 176.300 -0.090 0.000 1.148 90 D CA -0.400 53.478 54.000 -0.204 0.000 0.860 90 D CB 2.968 43.554 40.800 -0.356 0.000 1.548 90 D HN 0.213 nan 8.370 nan 0.000 0.460 91 D N 0.292 120.689 120.400 -0.006 0.000 2.388 91 D HA 0.231 4.876 4.640 0.008 0.000 0.254 91 D C -1.457 174.895 176.300 0.085 0.000 1.111 91 D CA -1.655 52.365 54.000 0.034 0.000 0.993 91 D CB 0.973 41.798 40.800 0.043 0.000 1.118 91 D HN -0.059 nan 8.370 nan 0.000 0.502 92 P HA -0.069 nan 4.420 nan 0.000 0.219 92 P C 1.331 178.716 177.300 0.143 0.000 1.146 92 P CA 1.156 64.326 63.100 0.116 0.000 0.808 92 P CB 0.170 31.931 31.700 0.102 0.000 0.779 93 G N -0.797 108.078 108.800 0.126 0.000 2.517 93 G HA2 -0.332 3.633 3.960 0.008 0.000 0.222 93 G HA3 -0.332 3.633 3.960 0.008 0.000 0.222 93 G C 1.488 176.470 174.900 0.135 0.000 1.109 93 G CA 0.662 45.834 45.100 0.120 0.000 0.746 93 G HN 0.266 nan 8.290 nan 0.000 0.576 94 Y N 1.034 121.353 120.300 0.032 0.000 2.256 94 Y HA -0.028 4.526 4.550 0.006 0.000 0.288 94 Y C 2.244 178.133 175.900 -0.019 0.000 1.155 94 Y CA 1.229 59.331 58.100 0.003 0.000 1.203 94 Y CB -0.089 38.346 38.460 -0.041 0.000 0.980 94 Y HN 0.151 nan 8.280 nan 0.000 0.530 95 L N 0.163 121.340 121.223 -0.077 0.000 2.554 95 L HA 0.232 4.577 4.340 0.008 0.000 0.226 95 L C 1.049 178.083 176.870 0.273 0.000 1.137 95 L CA 0.344 55.143 54.840 -0.068 0.000 0.863 95 L CB -0.946 41.167 42.059 0.090 0.000 0.985 95 L HN 0.436 nan 8.230 nan 0.000 0.451 96 G N -0.063 108.832 108.800 0.159 0.000 2.662 96 G HA2 -0.146 3.819 3.960 0.008 0.000 0.686 96 G HA3 -0.146 3.819 3.960 0.008 0.000 0.686 96 G C -2.351 172.621 174.900 0.120 0.000 1.271 96 G CA -0.464 44.731 45.100 0.158 0.000 0.816 96 G HN -0.105 nan 8.290 nan 0.000 0.608 97 P HA -0.027 nan 4.420 nan 0.000 0.218 97 P C 0.988 178.254 177.300 -0.056 0.000 1.149 97 P CA 1.665 64.770 63.100 0.008 0.000 0.817 97 P CB 0.023 31.718 31.700 -0.008 0.000 0.785 98 D N -1.155 119.140 120.400 -0.175 0.000 2.263 98 D HA -0.093 4.552 4.640 0.008 0.000 0.208 98 D C 1.398 177.421 176.300 -0.462 0.000 0.971 98 D CA 1.054 54.810 54.000 -0.406 0.000 0.867 98 D CB -0.538 39.834 40.800 -0.713 0.000 0.929 98 D HN 0.354 nan 8.370 nan 0.000 0.492 99 F N -0.107 119.877 119.950 0.057 0.000 2.789 99 F HA 0.210 4.741 4.527 0.007 0.000 0.320 99 F C 2.003 177.841 175.800 0.063 0.000 1.079 99 F CA -0.418 57.623 58.000 0.069 0.000 1.205 99 F CB 0.397 39.460 39.000 0.105 0.000 1.046 99 F HN -0.231 nan 8.300 nan 0.000 0.586 100 E N 1.105 121.429 120.200 0.207 0.000 2.086 100 E HA -0.248 4.107 4.350 0.008 0.000 0.205 100 E C 1.068 177.736 176.600 0.114 0.000 1.027 100 E CA 1.685 58.170 56.400 0.143 0.000 0.830 100 E CB -0.202 29.555 29.700 0.094 0.000 0.751 100 E HN 0.354 nan 8.360 nan 0.000 0.456 101 N N -0.553 118.202 118.700 0.091 0.000 2.280 101 N HA -0.008 4.737 4.740 0.008 0.000 0.192 101 N C 1.209 176.767 175.510 0.079 0.000 1.109 101 N CA 0.949 54.042 53.050 0.071 0.000 0.855 101 N CB 0.870 39.385 38.487 0.046 0.000 0.974 101 N HN 0.259 nan 8.380 nan 0.000 0.482 102 T N -2.470 112.152 114.554 0.113 0.000 2.990 102 T HA 0.134 4.489 4.350 0.008 0.000 0.249 102 T C 1.741 176.527 174.700 0.144 0.000 1.039 102 T CA -0.185 61.987 62.100 0.120 0.000 1.036 102 T CB -0.023 68.924 68.868 0.131 0.000 0.994 102 T HN -0.058 nan 8.240 nan 0.000 0.489 103 I N 1.209 121.881 120.570 0.170 0.000 2.493 103 I HA 0.293 4.468 4.170 0.008 0.000 0.254 103 I C 0.257 176.432 176.117 0.096 0.000 1.160 103 I CA 0.575 61.965 61.300 0.149 0.000 1.445 103 I CB -0.187 37.902 38.000 0.148 0.000 1.086 103 I HN 0.279 nan 8.210 nan 0.000 0.433 104 L N 1.257 122.526 121.223 0.077 0.000 2.309 104 L HA 0.338 4.683 4.340 0.008 0.000 0.282 104 L C 0.104 177.000 176.870 0.043 0.000 1.036 104 L CA -0.795 54.074 54.840 0.048 0.000 0.806 104 L CB 0.706 42.788 42.059 0.038 0.000 1.220 104 L HN 0.029 nan 8.230 nan 0.000 0.429 105 N N 1.633 120.351 118.700 0.031 0.000 2.399 105 N HA 0.150 4.895 4.740 0.008 0.000 0.250 105 N C 1.004 176.526 175.510 0.021 0.000 1.272 105 N CA -0.271 52.795 53.050 0.026 0.000 0.928 105 N CB 0.893 39.390 38.487 0.018 0.000 1.158 105 N HN 0.480 nan 8.380 nan 0.000 0.463 106 R N 0.292 120.803 120.500 0.019 0.000 2.127 106 R HA -0.156 4.189 4.340 0.008 0.000 0.238 106 R C 0.520 176.827 176.300 0.011 0.000 1.134 106 R CA 1.484 57.594 56.100 0.016 0.000 0.975 106 R CB -0.206 30.103 30.300 0.014 0.000 0.865 106 R HN 0.633 nan 8.270 nan 0.000 0.447 107 D N -1.231 119.174 120.400 0.009 0.000 2.340 107 D HA 0.031 4.676 4.640 0.008 0.000 0.220 107 D C 1.164 177.465 176.300 0.002 0.000 1.039 107 D CA 0.847 54.850 54.000 0.004 0.000 0.866 107 D CB 0.255 41.056 40.800 0.002 0.000 0.913 107 D HN 0.295 nan 8.370 nan 0.000 0.523 108 G N 0.040 108.843 108.800 0.005 0.000 2.176 108 G HA2 -0.259 3.705 3.960 0.008 0.000 0.232 108 G HA3 -0.259 3.705 3.960 0.008 0.000 0.232 108 G C 0.514 175.411 174.900 -0.006 0.000 0.986 108 G CA 0.329 45.430 45.100 0.002 0.000 0.643 108 G HN 0.725 nan 8.290 nan 0.000 0.522 109 T N 0.070 114.619 114.554 -0.007 0.000 2.868 109 T HA 0.631 4.986 4.350 0.008 0.000 0.292 109 T C 0.695 175.385 174.700 -0.016 0.000 1.028 109 T CA -0.620 61.469 62.100 -0.019 0.000 1.059 109 T CB 1.631 70.488 68.868 -0.018 0.000 0.991 109 T HN 0.317 nan 8.240 nan 0.000 0.531 110 I N 2.904 123.451 120.570 -0.039 0.000 2.471 110 I HA 0.107 4.282 4.170 0.008 0.000 0.286 110 I C 0.941 177.058 176.117 -0.001 0.000 1.079 110 I CA -0.613 60.667 61.300 -0.034 0.000 1.398 110 I CB -0.223 37.705 38.000 -0.120 0.000 1.403 110 I HN 0.763 nan 8.210 nan 0.000 0.530 111 N N 6.917 125.644 118.700 0.044 0.000 2.416 111 N HA -0.010 4.735 4.740 0.008 0.000 0.271 111 N C 0.975 176.545 175.510 0.099 0.000 1.245 111 N CA 0.278 53.367 53.050 0.065 0.000 0.940 111 N CB 0.611 39.147 38.487 0.082 0.000 1.175 111 N HN 0.461 nan 8.380 nan 0.000 0.483 112 K N 2.793 123.240 120.400 0.078 0.000 2.063 112 K HA -0.162 4.163 4.320 0.008 0.000 0.208 112 K C 1.687 178.379 176.600 0.154 0.000 1.048 112 K CA 1.761 58.118 56.287 0.116 0.000 0.928 112 K CB -0.051 32.489 32.500 0.066 0.000 0.713 112 K HN 0.624 nan 8.250 nan 0.000 0.442 113 A N 0.897 123.781 122.820 0.107 0.000 1.933 113 A HA -0.108 4.217 4.320 0.008 0.000 0.218 113 A C 2.332 179.983 177.584 0.112 0.000 1.175 113 A CA 1.334 53.428 52.037 0.095 0.000 0.628 113 A CB -0.489 18.553 19.000 0.070 0.000 0.814 113 A HN 0.082 nan 8.150 nan 0.000 0.444 114 V N -1.301 118.694 119.914 0.136 0.000 2.453 114 V HA -0.189 3.936 4.120 0.008 0.000 0.247 114 V C 2.232 178.397 176.094 0.118 0.000 1.048 114 V CA 1.802 64.201 62.300 0.166 0.000 1.049 114 V CB -0.982 30.961 31.823 0.200 0.000 0.672 114 V HN 0.622 nan 8.190 nan 0.000 0.457 115 F N 1.600 121.545 119.950 -0.009 0.000 2.161 115 F HA -0.183 4.348 4.527 0.007 0.000 0.300 115 F C 2.413 178.180 175.800 -0.055 0.000 1.089 115 F CA 1.793 59.757 58.000 -0.060 0.000 1.282 115 F CB -0.212 38.766 39.000 -0.038 0.000 1.010 115 F HN 0.145 nan 8.300 nan 0.000 0.485 116 E N 0.073 120.229 120.200 -0.073 0.000 2.110 116 E HA -0.203 4.151 4.350 0.008 0.000 0.193 116 E C 2.154 178.652 176.600 -0.170 0.000 0.988 116 E CA 1.044 57.354 56.400 -0.150 0.000 0.804 116 E CB -0.434 29.262 29.700 -0.007 0.000 0.745 116 E HN 0.525 nan 8.360 nan 0.000 0.458 117 Q N 0.162 119.918 119.800 -0.074 0.000 2.123 117 Q HA -0.039 4.306 4.340 0.008 0.000 0.199 117 Q C 2.469 178.393 176.000 -0.126 0.000 0.966 117 Q CA 0.515 56.329 55.803 0.019 0.000 0.845 117 Q CB -0.473 28.417 28.738 0.255 0.000 0.907 117 Q HN 0.171 nan 8.270 nan 0.000 0.439 118 V N 1.314 120.956 119.914 -0.454 0.000 2.295 118 V HA -0.268 3.857 4.120 0.008 0.000 0.246 118 V C 2.327 178.225 176.094 -0.325 0.000 1.049 118 V CA 1.836 63.726 62.300 -0.683 0.000 1.024 118 V CB -0.441 30.970 31.823 -0.687 0.000 0.648 118 V HN 0.317 nan 8.190 nan 0.000 0.447 119 K N -0.689 119.415 120.400 -0.494 0.000 2.032 119 K HA -0.210 4.115 4.320 0.008 0.000 0.209 119 K C 2.113 178.600 176.600 -0.188 0.000 1.048 119 K CA 1.492 57.559 56.287 -0.366 0.000 0.927 119 K CB -0.410 31.799 32.500 -0.485 0.000 0.712 119 K HN 0.199 nan 8.250 nan 0.000 0.441 120 L N 1.323 122.440 121.223 -0.177 0.000 2.012 120 L HA -0.218 4.127 4.340 0.008 0.000 0.210 120 L C 2.389 179.176 176.870 -0.138 0.000 1.073 120 L CA 1.757 56.526 54.840 -0.119 0.000 0.748 120 L CB -0.534 41.476 42.059 -0.082 0.000 0.891 120 L HN 0.067 nan 8.230 nan 0.000 0.431 121 R N -1.644 118.745 120.500 -0.185 0.000 2.081 121 R HA -0.149 4.196 4.340 0.008 0.000 0.235 121 R C 1.802 177.800 176.300 -0.502 0.000 1.131 121 R CA 1.984 57.864 56.100 -0.366 0.000 0.960 121 R CB -0.349 29.661 30.300 -0.485 0.000 0.856 121 R HN 0.332 nan 8.270 nan 0.000 0.436 122 F N -0.169 119.723 119.950 -0.097 0.000 2.653 122 F HA 0.343 4.874 4.527 0.007 0.000 0.288 122 F C 0.565 176.320 175.800 -0.075 0.000 1.121 122 F CA -0.267 57.683 58.000 -0.083 0.000 1.384 122 F CB -0.002 38.943 39.000 -0.091 0.000 1.115 122 F HN -0.147 nan 8.300 nan 0.000 0.599 123 K N 0.671 121.111 120.400 0.067 0.000 2.416 123 K HA 0.336 4.661 4.320 0.008 0.000 0.283 123 K C 1.067 177.670 176.600 0.005 0.000 1.037 123 K CA 0.960 57.261 56.287 0.023 0.000 0.995 123 K CB 0.080 32.565 32.500 -0.025 0.000 0.938 123 K HN 0.399 nan 8.250 nan 0.000 0.475 124 G N 3.166 111.971 108.800 0.009 0.000 2.159 124 G HA2 -0.220 3.745 3.960 0.008 0.000 0.256 124 G HA3 -0.220 3.745 3.960 0.008 0.000 0.256 124 G C -0.325 174.572 174.900 -0.005 0.000 0.977 124 G CA 0.098 45.195 45.100 -0.005 0.000 0.652 124 G HN 0.560 nan 8.290 nan 0.000 0.531 125 K N 0.354 120.760 120.400 0.011 0.000 2.221 125 K HA 0.515 4.839 4.320 0.008 0.000 0.243 125 K C -0.912 175.687 176.600 -0.001 0.000 0.968 125 K CA -0.940 55.347 56.287 -0.001 0.000 0.846 125 K CB 1.326 33.821 32.500 -0.008 0.000 1.141 125 K HN 0.048 nan 8.250 nan 0.000 0.434 126 D N 1.308 121.686 120.400 -0.036 0.000 2.264 126 D HA 0.241 4.886 4.640 0.008 0.000 0.249 126 D C -0.225 175.989 176.300 -0.144 0.000 1.070 126 D CA -0.102 53.845 54.000 -0.088 0.000 0.912 126 D CB 1.135 41.885 40.800 -0.084 0.000 1.193 126 D HN 0.249 nan 8.370 nan 0.000 0.427 127 R N 0.936 121.237 120.500 -0.333 0.000 2.575 127 R HA 0.361 4.706 4.340 0.008 0.000 0.293 127 R C -0.969 174.990 176.300 -0.569 0.000 0.983 127 R CA -0.829 55.012 56.100 -0.432 0.000 0.887 127 R CB 1.405 31.365 30.300 -0.567 0.000 1.184 127 R HN 0.251 nan 8.270 nan 0.000 0.445 128 K N 2.661 122.834 120.400 -0.380 0.000 2.244 128 K HA 0.239 4.564 4.320 0.008 0.000 0.260 128 K C -1.289 175.065 176.600 -0.411 0.000 0.951 128 K CA -0.649 55.398 56.287 -0.401 0.000 0.826 128 K CB 1.601 33.860 32.500 -0.402 0.000 1.108 128 K HN 0.492 nan 8.250 nan 0.000 0.433 129 E N 3.565 123.575 120.200 -0.316 0.000 2.145 129 E HA 0.163 4.518 4.350 0.008 0.000 0.270 129 E C -0.805 175.646 176.600 -0.248 0.000 0.906 129 E CA -0.315 55.993 56.400 -0.154 0.000 0.761 129 E CB 0.738 30.498 29.700 0.100 0.000 1.116 129 E HN 0.591 nan 8.360 nan 0.000 0.408 130 Y N 2.113 122.407 120.300 -0.010 0.000 2.475 130 Y HA 0.278 4.832 4.550 0.007 0.000 0.289 130 Y C 1.416 177.254 175.900 -0.104 0.000 1.121 130 Y CA 0.831 58.898 58.100 -0.056 0.000 1.257 130 Y CB 0.222 38.661 38.460 -0.034 0.000 1.026 130 Y HN 0.568 nan 8.280 nan 0.000 0.555 131 G N -1.442 107.409 108.800 0.085 0.000 2.588 131 G HA2 0.236 4.201 3.960 0.008 0.000 0.281 131 G HA3 0.236 4.201 3.960 0.008 0.000 0.281 131 G C -1.155 173.692 174.900 -0.088 0.000 1.236 131 G CA -0.497 44.619 45.100 0.026 0.000 0.969 131 G HN 0.026 nan 8.290 nan 0.000 0.504 132 Y N -1.142 119.249 120.300 0.152 0.000 2.357 132 Y HA 0.365 4.920 4.550 0.007 0.000 0.340 132 Y C 0.870 176.842 175.900 0.120 0.000 1.260 132 Y CA 0.197 58.334 58.100 0.063 0.000 1.425 132 Y CB 0.780 39.182 38.460 -0.097 0.000 1.326 132 Y HN 0.129 nan 8.280 nan 0.000 0.580 133 I N 1.446 122.138 120.570 0.203 0.000 2.355 133 I HA 0.226 4.401 4.170 0.008 0.000 0.288 133 I C -0.475 175.734 176.117 0.153 0.000 0.999 133 I CA -0.365 61.020 61.300 0.141 0.000 1.163 133 I CB 1.213 39.199 38.000 -0.023 0.000 1.316 133 I HN 0.456 nan 8.210 nan 0.000 0.454 134 S N 4.065 119.904 115.700 0.231 0.000 2.537 134 S HA 0.593 5.068 4.470 0.008 0.000 0.275 134 S C 0.187 174.903 174.600 0.193 0.000 1.272 134 S CA -0.526 57.817 58.200 0.238 0.000 1.050 134 S CB 1.191 64.570 63.200 0.297 0.000 0.961 134 S HN 0.794 nan 8.310 nan 0.000 0.496 135 T N -0.459 114.214 114.554 0.198 0.000 2.778 135 T HA 0.754 5.109 4.350 0.008 0.000 0.293 135 T C -0.589 174.292 174.700 0.301 0.000 1.144 135 T CA -0.797 61.459 62.100 0.260 0.000 1.010 135 T CB 1.725 70.702 68.868 0.182 0.000 1.325 135 T HN 0.425 nan 8.240 nan 0.000 0.515 136 S N -0.732 115.211 115.700 0.405 0.000 2.568 136 S HA 0.554 5.028 4.470 0.008 0.000 0.293 136 S C 0.770 175.586 174.600 0.361 0.000 1.089 136 S CA -0.996 57.387 58.200 0.305 0.000 0.945 136 S CB 1.205 64.510 63.200 0.176 0.000 1.077 136 S HN 0.725 nan 8.310 nan 0.000 0.485 137 L N 2.513 123.890 121.223 0.257 0.000 2.291 137 L HA 0.187 4.532 4.340 0.008 0.000 0.214 137 L C -0.101 176.988 176.870 0.365 0.000 1.120 137 L CA 0.634 55.606 54.840 0.220 0.000 0.799 137 L CB 0.133 42.153 42.059 -0.065 0.000 0.925 137 L HN 0.390 nan 8.230 nan 0.000 0.446 138 V N -0.660 119.399 119.914 0.241 0.000 2.735 138 V HA 0.205 4.330 4.120 0.008 0.000 0.310 138 V C -0.154 175.782 176.094 -0.263 0.000 1.061 138 V CA -0.902 61.422 62.300 0.041 0.000 0.913 138 V CB 1.951 33.757 31.823 -0.028 0.000 1.005 138 V HN 0.035 nan 8.190 nan 0.000 0.428 139 N N 2.989 121.210 118.700 -0.799 0.000 2.739 139 N HA 0.249 4.994 4.740 0.008 0.000 0.266 139 N C 0.182 175.476 175.510 -0.360 0.000 1.168 139 N CA 0.279 52.913 53.050 -0.693 0.000 1.055 139 N CB 0.523 38.421 38.487 -0.981 0.000 1.393 139 N HN 0.895 nan 8.380 nan 0.000 0.514 140 G N -0.177 108.390 108.800 -0.389 0.000 2.557 140 G HA2 0.186 4.151 3.960 0.008 0.000 0.302 140 G HA3 0.186 4.151 3.960 0.008 0.000 0.302 140 G C 0.854 175.577 174.900 -0.296 0.000 1.311 140 G CA -0.316 44.591 45.100 -0.321 0.000 1.030 140 G HN 0.426 nan 8.290 nan 0.000 0.509 141 S N -1.084 114.489 115.700 -0.212 0.000 2.507 141 S HA 0.015 4.490 4.470 0.008 0.000 0.235 141 S C 2.243 176.739 174.600 -0.174 0.000 0.988 141 S CA 1.124 59.235 58.200 -0.147 0.000 0.944 141 S CB -0.158 62.978 63.200 -0.107 0.000 0.762 141 S HN 0.909 nan 8.310 nan 0.000 0.526 142 A N 0.975 123.605 122.820 -0.316 0.000 2.067 142 A HA 0.171 4.496 4.320 0.008 0.000 0.219 142 A C 1.296 178.789 177.584 -0.152 0.000 1.158 142 A CA 0.788 52.637 52.037 -0.314 0.000 0.661 142 A CB -0.691 18.023 19.000 -0.478 0.000 0.801 142 A HN 0.558 nan 8.150 nan 0.000 0.452 143 F N -0.046 119.865 119.950 -0.064 0.000 2.660 143 F HA 0.468 4.999 4.527 0.007 0.000 0.302 143 F C 1.371 177.136 175.800 -0.059 0.000 1.103 143 F CA -1.018 56.947 58.000 -0.059 0.000 1.340 143 F CB -1.139 37.825 39.000 -0.059 0.000 1.048 143 F HN 0.169 nan 8.300 nan 0.000 0.551 144 A N 0.235 123.101 122.820 0.076 0.000 2.567 144 A HA 0.373 4.698 4.320 0.008 0.000 0.240 144 A C 1.691 179.296 177.584 0.034 0.000 1.053 144 A CA 0.899 52.954 52.037 0.030 0.000 0.755 144 A CB -0.688 18.308 19.000 -0.008 0.000 0.978 144 A HN 1.008 nan 8.150 nan 0.000 0.507 145 G N 1.854 110.665 108.800 0.019 0.000 2.189 145 G HA2 -0.248 3.717 3.960 0.008 0.000 0.267 145 G HA3 -0.248 3.717 3.960 0.008 0.000 0.267 145 G C 0.441 175.347 174.900 0.010 0.000 0.975 145 G CA 0.500 45.606 45.100 0.010 0.000 0.644 145 G HN 0.830 nan 8.290 nan 0.000 0.537 146 R N 0.335 120.846 120.500 0.019 0.000 2.340 146 R HA 0.299 4.644 4.340 0.008 0.000 0.300 146 R C -1.256 175.024 176.300 -0.033 0.000 1.069 146 R CA -1.429 54.665 56.100 -0.011 0.000 0.984 146 R CB 1.128 31.403 30.300 -0.042 0.000 1.003 146 R HN 0.193 nan 8.270 nan 0.000 0.459 147 P HA 0.111 nan 4.420 nan 0.000 0.245 147 P C 0.047 177.312 177.300 -0.058 0.000 1.206 147 P CA 0.713 63.792 63.100 -0.036 0.000 0.781 147 P CB 0.671 32.364 31.700 -0.011 0.000 0.994 148 I N 0.727 121.240 120.570 -0.094 0.000 2.533 148 I HA 0.355 4.530 4.170 0.008 0.000 0.290 148 I C -0.393 175.590 176.117 -0.223 0.000 1.056 148 I CA -0.980 60.237 61.300 -0.138 0.000 1.057 148 I CB 2.570 40.488 38.000 -0.136 0.000 1.240 148 I HN -0.294 nan 8.210 nan 0.000 0.423 149 I N 4.616 125.063 120.570 -0.207 0.000 2.447 149 I HA 0.331 4.506 4.170 0.008 0.000 0.287 149 I C -0.250 175.719 176.117 -0.247 0.000 1.023 149 I CA -0.299 60.862 61.300 -0.230 0.000 1.083 149 I CB 1.971 39.910 38.000 -0.102 0.000 1.245 149 I HN 0.488 nan 8.210 nan 0.000 0.434 150 T N 6.427 120.769 114.554 -0.352 0.000 2.794 150 T HA 0.414 4.769 4.350 0.008 0.000 0.280 150 T C 0.019 174.467 174.700 -0.420 0.000 0.987 150 T CA -0.710 61.092 62.100 -0.498 0.000 0.993 150 T CB 1.368 69.742 68.868 -0.824 0.000 0.939 150 T HN 0.346 nan 8.240 nan 0.000 0.449 151 K N 2.657 122.794 120.400 -0.439 0.000 2.367 151 K HA 0.432 4.757 4.320 0.008 0.000 0.263 151 K C -1.044 175.256 176.600 -0.500 0.000 1.000 151 K CA -0.440 55.595 56.287 -0.419 0.000 0.891 151 K CB 0.883 33.209 32.500 -0.289 0.000 1.117 151 K HN 0.419 nan 8.250 nan 0.000 0.443 152 F N 2.133 121.871 119.950 -0.355 0.000 2.394 152 F HA 0.267 4.799 4.527 0.007 0.000 0.340 152 F C 0.677 176.297 175.800 -0.300 0.000 1.105 152 F CA -0.472 57.346 58.000 -0.304 0.000 1.124 152 F CB 1.059 39.917 39.000 -0.238 0.000 1.145 152 F HN 0.116 nan 8.300 nan 0.000 0.505 153 K N 3.162 123.480 120.400 -0.136 0.000 2.281 153 K HA 0.528 4.853 4.320 0.008 0.000 0.272 153 K C -1.228 175.412 176.600 0.066 0.000 1.048 153 K CA -0.517 55.531 56.287 -0.399 0.000 0.898 153 K CB 1.539 33.552 32.500 -0.811 0.000 1.128 153 K HN 0.319 nan 8.250 nan 0.000 0.460 154 V N 5.376 125.452 119.914 0.270 0.000 2.417 154 V HA 0.326 4.451 4.120 0.008 0.000 0.291 154 V C -0.002 176.367 176.094 0.458 0.000 1.024 154 V CA -0.963 61.536 62.300 0.333 0.000 0.861 154 V CB 1.275 33.224 31.823 0.209 0.000 0.985 154 V HN 0.628 nan 8.190 nan 0.000 0.436 155 L N 2.906 124.333 121.223 0.339 0.000 2.375 155 L HA 0.403 4.748 4.340 0.008 0.000 0.271 155 L C 0.591 177.522 176.870 0.101 0.000 1.107 155 L CA -0.476 54.467 54.840 0.172 0.000 0.806 155 L CB 0.660 42.747 42.059 0.046 0.000 1.146 155 L HN 0.607 nan 8.230 nan 0.000 0.447 156 D N 1.544 121.961 120.400 0.028 0.000 2.533 156 D HA 0.117 4.761 4.640 0.008 0.000 0.236 156 D C 1.005 177.337 176.300 0.053 0.000 1.137 156 D CA 1.523 55.552 54.000 0.047 0.000 0.867 156 D CB 0.921 41.719 40.800 -0.004 0.000 1.170 156 D HN 0.723 nan 8.370 nan 0.000 0.474 157 G N 2.404 111.252 108.800 0.080 0.000 2.213 157 G HA2 -0.232 3.733 3.960 0.008 0.000 0.236 157 G HA3 -0.232 3.733 3.960 0.008 0.000 0.236 157 G C 0.548 175.490 174.900 0.071 0.000 0.991 157 G CA 0.356 45.496 45.100 0.067 0.000 0.629 157 G HN 0.743 nan 8.290 nan 0.000 0.517 158 S N 0.917 116.668 115.700 0.084 0.000 2.564 158 S HA 0.453 4.928 4.470 0.008 0.000 0.278 158 S C 0.754 175.400 174.600 0.076 0.000 1.333 158 S CA -0.205 58.038 58.200 0.072 0.000 1.048 158 S CB 0.415 63.668 63.200 0.089 0.000 0.900 158 S HN 0.375 nan 8.310 nan 0.000 0.505 159 K N 2.340 122.760 120.400 0.033 0.000 2.472 159 K HA 0.371 4.696 4.320 0.008 0.000 0.280 159 K C -0.345 176.294 176.600 0.063 0.000 1.028 159 K CA 0.187 56.503 56.287 0.048 0.000 1.045 159 K CB 0.357 32.815 32.500 -0.071 0.000 0.902 159 K HN 0.595 nan 8.250 nan 0.000 0.478 160 A N 2.018 124.984 122.820 0.243 0.000 2.560 160 A HA 0.554 4.879 4.320 0.008 0.000 0.300 160 A C -0.849 176.911 177.584 0.292 0.000 1.062 160 A CA -0.567 51.650 52.037 0.300 0.000 0.767 160 A CB 1.493 20.621 19.000 0.214 0.000 1.288 160 A HN 0.693 nan 8.150 nan 0.000 0.396 161 G N 0.301 109.268 108.800 0.278 0.000 2.590 161 G HA2 0.535 4.500 3.960 0.008 0.000 0.310 161 G HA3 0.535 4.500 3.960 0.008 0.000 0.310 161 G C -1.127 173.955 174.900 0.303 0.000 1.347 161 G CA -0.521 44.639 45.100 0.100 0.000 0.963 161 G HN 1.075 nan 8.290 nan 0.000 0.494 162 Y N 4.173 124.726 120.300 0.422 0.000 2.584 162 Y HA 0.325 4.880 4.550 0.009 0.000 0.351 162 Y C 1.376 177.498 175.900 0.370 0.000 1.030 162 Y CA -0.500 57.809 58.100 0.348 0.000 1.332 162 Y CB 0.584 39.227 38.460 0.304 0.000 1.148 162 Y HN 0.512 nan 8.280 nan 0.000 0.528 163 I N 1.102 121.595 120.570 -0.129 0.000 4.082 163 I HA 0.255 4.430 4.170 0.008 0.000 0.337 163 I C 1.470 177.386 176.117 -0.335 0.000 1.352 163 I CA 0.066 61.318 61.300 -0.081 0.000 1.097 163 I CB 0.283 38.269 38.000 -0.023 0.000 1.048 163 I HN 0.455 nan 8.210 nan 0.000 0.393 164 E N 3.082 122.898 120.200 -0.640 0.000 2.147 164 E HA -0.171 4.184 4.350 0.008 0.000 0.199 164 E C -0.601 175.798 176.600 -0.336 0.000 1.005 164 E CA 2.331 58.446 56.400 -0.476 0.000 0.810 164 E CB -1.203 28.157 29.700 -0.566 0.000 0.736 164 E HN 0.412 nan 8.360 nan 0.000 0.460 165 P HA -0.090 nan 4.420 nan 0.000 0.217 165 P C 1.102 178.165 177.300 -0.396 0.000 1.150 165 P CA 1.587 64.402 63.100 -0.475 0.000 0.832 165 P CB -0.201 30.972 31.700 -0.878 0.000 0.787 166 I N -5.122 115.196 120.570 -0.420 0.000 3.855 166 I HA 0.241 4.416 4.170 0.008 0.000 0.327 166 I C 0.563 176.605 176.117 -0.125 0.000 1.359 166 I CA -0.255 60.927 61.300 -0.196 0.000 1.142 166 I CB -0.164 37.793 38.000 -0.071 0.000 1.041 166 I HN -0.213 nan 8.210 nan 0.000 0.403 167 S N 1.459 117.078 115.700 -0.135 0.000 2.601 167 S HA 0.211 4.686 4.470 0.008 0.000 0.271 167 S C 1.501 176.023 174.600 -0.129 0.000 1.305 167 S CA 0.188 58.334 58.200 -0.089 0.000 1.022 167 S CB 1.046 64.224 63.200 -0.037 0.000 0.940 167 S HN 0.538 nan 8.310 nan 0.000 0.525 168 T N 1.540 115.956 114.554 -0.230 0.000 3.113 168 T HA 0.231 4.586 4.350 0.008 0.000 0.256 168 T C 0.234 174.669 174.700 -0.442 0.000 1.131 168 T CA 0.311 62.190 62.100 -0.370 0.000 1.074 168 T CB -0.410 68.142 68.868 -0.526 0.000 0.944 168 T HN 0.357 nan 8.240 nan 0.000 0.516 169 F N 1.216 121.140 119.950 -0.044 0.000 2.509 169 F HA 0.695 5.227 4.527 0.007 0.000 0.334 169 F C 0.688 176.457 175.800 -0.051 0.000 1.060 169 F CA -1.530 56.444 58.000 -0.042 0.000 0.997 169 F CB 1.429 40.407 39.000 -0.037 0.000 1.271 169 F HN -0.224 nan 8.300 nan 0.000 0.488 170 K N -0.544 119.968 120.400 0.187 0.000 2.350 170 K HA 0.524 4.849 4.320 0.008 0.000 0.241 170 K C -0.031 176.586 176.600 0.029 0.000 0.994 170 K CA -0.742 55.585 56.287 0.068 0.000 0.839 170 K CB 1.604 34.130 32.500 0.043 0.000 1.244 170 K HN 0.758 nan 8.250 nan 0.000 0.443 171 G N 1.703 110.506 108.800 0.006 0.000 2.396 171 G HA2 -0.299 3.666 3.960 0.008 0.000 0.288 171 G HA3 -0.299 3.666 3.960 0.008 0.000 0.288 171 G C 0.217 175.091 174.900 -0.044 0.000 0.926 171 G CA 0.755 45.846 45.100 -0.014 0.000 1.211 171 G HN 0.655 nan 8.290 nan 0.000 0.496 172 Q N -0.994 118.783 119.800 -0.038 0.000 2.185 172 Q HA 0.361 4.706 4.340 0.008 0.000 0.234 172 Q C 1.578 177.545 176.000 -0.055 0.000 0.819 172 Q CA -0.317 55.440 55.803 -0.076 0.000 0.961 172 Q CB 0.553 29.256 28.738 -0.057 0.000 1.140 172 Q HN 0.651 nan 8.270 nan 0.000 0.492 173 L N 2.360 123.577 121.223 -0.009 0.000 3.829 173 L HA -0.254 4.091 4.340 0.008 0.000 0.440 173 L C 0.078 176.942 176.870 -0.010 0.000 1.192 173 L CA 0.364 55.250 54.840 0.078 0.000 0.848 173 L CB -1.712 40.429 42.059 0.137 0.000 1.744 173 L HN 0.350 nan 8.230 nan 0.000 0.920 174 E N 0.627 120.735 120.200 -0.153 0.000 2.417 174 E HA 0.335 4.690 4.350 0.008 0.000 0.261 174 E C -0.373 176.139 176.600 -0.146 0.000 1.000 174 E CA -0.253 56.089 56.400 -0.096 0.000 0.919 174 E CB 0.812 30.480 29.700 -0.053 0.000 0.955 174 E HN 0.186 nan 8.360 nan 0.000 0.455 175 V N 5.946 125.896 119.914 0.060 0.000 2.540 175 V HA 0.320 4.444 4.120 0.008 0.000 0.302 175 V C -0.557 175.622 176.094 0.141 0.000 1.035 175 V CA -0.893 61.490 62.300 0.139 0.000 0.873 175 V CB 1.565 33.540 31.823 0.252 0.000 0.992 175 V HN 0.599 nan 8.190 nan 0.000 0.428 176 L N 5.696 127.011 121.223 0.154 0.000 2.317 176 L HA 0.638 4.983 4.340 0.008 0.000 0.281 176 L C -0.619 176.430 176.870 0.298 0.000 1.024 176 L CA 0.068 55.021 54.840 0.188 0.000 0.810 176 L CB 1.413 43.531 42.059 0.100 0.000 1.240 176 L HN 0.514 nan 8.230 nan 0.000 0.427 177 L N 6.021 127.333 121.223 0.149 0.000 2.334 177 L HA 0.574 4.919 4.340 0.008 0.000 0.275 177 L C -2.037 174.723 176.870 -0.184 0.000 1.036 177 L CA -2.065 52.740 54.840 -0.059 0.000 0.807 177 L CB 1.477 43.414 42.059 -0.203 0.000 1.231 177 L HN 0.494 nan 8.230 nan 0.000 0.438 178 P HA -0.011 nan 4.420 nan 0.000 0.269 178 P C -0.978 176.170 177.300 -0.253 0.000 1.211 178 P CA -0.250 62.424 63.100 -0.711 0.000 0.781 178 P CB 0.285 31.530 31.700 -0.759 0.000 0.877 179 R N 0.125 120.427 120.500 -0.331 0.000 2.615 179 R HA 0.361 4.706 4.340 0.008 0.000 0.270 179 R C -0.034 176.119 176.300 -0.246 0.000 1.081 179 R CA -0.407 55.407 56.100 -0.477 0.000 1.154 179 R CB -0.429 29.357 30.300 -0.856 0.000 1.063 179 R HN 0.405 nan 8.270 nan 0.000 0.519 180 S N -0.407 115.176 115.700 -0.194 0.000 3.635 180 S HA -0.160 4.315 4.470 0.008 0.000 0.328 180 S C -0.411 174.085 174.600 -0.173 0.000 1.135 180 S CA 1.074 59.160 58.200 -0.190 0.000 0.942 180 S CB -1.256 61.892 63.200 -0.088 0.000 0.930 180 S HN 0.706 nan 8.310 nan 0.000 0.512 181 S N 1.407 117.020 115.700 -0.144 0.000 2.580 181 S HA 0.500 4.975 4.470 0.008 0.000 0.274 181 S C 0.578 175.145 174.600 -0.056 0.000 1.329 181 S CA -0.113 58.041 58.200 -0.077 0.000 1.036 181 S CB 1.138 64.311 63.200 -0.045 0.000 0.919 181 S HN 0.422 nan 8.310 nan 0.000 0.515 182 T N 3.394 117.937 114.554 -0.019 0.000 2.841 182 T HA 0.622 4.977 4.350 0.008 0.000 0.283 182 T C -1.212 173.542 174.700 0.089 0.000 1.000 182 T CA -0.461 61.595 62.100 -0.072 0.000 0.977 182 T CB 0.705 69.522 68.868 -0.084 0.000 0.979 182 T HN 0.576 nan 8.240 nan 0.000 0.446 183 Y N -1.134 119.186 120.300 0.034 0.000 2.534 183 Y HA 0.731 5.285 4.550 0.007 0.000 0.345 183 Y C -0.515 175.382 175.900 -0.005 0.000 1.031 183 Y CA -1.278 56.848 58.100 0.044 0.000 1.022 183 Y CB 0.593 39.153 38.460 0.166 0.000 1.292 183 Y HN 0.408 nan 8.280 nan 0.000 0.459 184 T N 4.022 118.650 114.554 0.124 0.000 2.767 184 T HA 0.439 4.794 4.350 0.008 0.000 0.288 184 T C 0.000 174.748 174.700 0.080 0.000 0.963 184 T CA -0.375 61.745 62.100 0.033 0.000 1.019 184 T CB 0.441 69.271 68.868 -0.062 0.000 0.923 184 T HN 0.586 nan 8.240 nan 0.000 0.468 185 I N 3.728 124.357 120.570 0.099 0.000 2.311 185 I HA 0.042 4.216 4.170 0.008 0.000 0.297 185 I C 1.676 177.793 176.117 0.001 0.000 1.131 185 I CA -0.185 61.157 61.300 0.070 0.000 1.289 185 I CB 0.615 38.686 38.000 0.118 0.000 1.446 185 I HN 0.786 nan 8.210 nan 0.000 0.524 186 S N 3.006 118.674 115.700 -0.052 0.000 2.436 186 S HA 0.019 4.494 4.470 0.008 0.000 0.228 186 S C 0.500 175.078 174.600 -0.037 0.000 1.014 186 S CA 0.295 58.459 58.200 -0.059 0.000 0.950 186 S CB 0.161 63.303 63.200 -0.097 0.000 0.784 186 S HN 0.648 nan 8.310 nan 0.000 0.504 187 D N -0.496 119.882 120.400 -0.038 0.000 2.623 187 D HA 0.561 5.206 4.640 0.008 0.000 0.241 187 D C -1.640 174.663 176.300 0.005 0.000 1.241 187 D CA -0.438 53.555 54.000 -0.012 0.000 0.788 187 D CB 1.862 42.654 40.800 -0.013 0.000 1.413 187 D HN 0.193 nan 8.370 nan 0.000 0.429 188 M N 1.807 121.443 119.600 0.061 0.000 2.271 188 M HA 0.386 4.871 4.480 0.008 0.000 0.285 188 M C -1.107 175.395 176.300 0.338 0.000 1.059 188 M CA -0.591 54.803 55.300 0.156 0.000 0.940 188 M CB 2.567 35.241 32.600 0.124 0.000 1.636 188 M HN 0.152 nan 8.290 nan 0.000 0.460 189 Q N 2.185 122.124 119.800 0.231 0.000 2.421 189 Q HA 0.685 5.029 4.340 0.008 0.000 0.280 189 Q C -1.230 174.631 176.000 -0.232 0.000 1.085 189 Q CA -0.877 54.977 55.803 0.084 0.000 0.807 189 Q CB 3.473 32.219 28.738 0.013 0.000 1.405 189 Q HN 0.648 nan 8.270 nan 0.000 0.419 190 I N 1.715 122.008 120.570 -0.461 0.000 2.395 190 I HA 0.346 4.521 4.170 0.008 0.000 0.289 190 I C 0.258 176.237 176.117 -0.229 0.000 1.023 190 I CA -0.394 60.617 61.300 -0.482 0.000 1.350 190 I CB 1.210 38.869 38.000 -0.567 0.000 1.409 190 I HN 0.666 nan 8.210 nan 0.000 0.507 191 A N 8.322 131.038 122.820 -0.173 0.000 2.466 191 A HA 0.254 4.579 4.320 0.008 0.000 0.238 191 A C -1.543 175.986 177.584 -0.091 0.000 1.074 191 A CA -0.901 51.073 52.037 -0.105 0.000 0.774 191 A CB -0.323 18.627 19.000 -0.083 0.000 1.015 191 A HN 0.595 nan 8.150 nan 0.000 0.498 192 P HA -0.192 nan 4.420 nan 0.000 0.216 192 P C 0.832 178.102 177.300 -0.050 0.000 1.150 192 P CA 1.810 64.879 63.100 -0.051 0.000 0.843 192 P CB -0.175 31.503 31.700 -0.036 0.000 0.787 193 N N -1.248 117.422 118.700 -0.050 0.000 2.609 193 N HA -0.130 4.615 4.740 0.008 0.000 0.190 193 N C 0.616 176.096 175.510 -0.051 0.000 1.157 193 N CA 0.498 53.522 53.050 -0.044 0.000 0.918 193 N CB -1.417 37.047 38.487 -0.039 0.000 0.978 193 N HN 0.027 nan 8.380 nan 0.000 0.448 194 N N -0.568 118.090 118.700 -0.070 0.000 2.713 194 N HA -0.200 4.545 4.740 0.008 0.000 0.251 194 N C -0.535 174.928 175.510 -0.077 0.000 1.117 194 N CA 1.105 54.106 53.050 -0.083 0.000 0.770 194 N CB -0.590 37.859 38.487 -0.063 0.000 1.137 194 N HN 0.618 nan 8.380 nan 0.000 0.566 195 K N -0.019 120.339 120.400 -0.070 0.000 2.447 195 K HA 0.229 4.554 4.320 0.008 0.000 0.205 195 K C -0.012 176.551 176.600 -0.062 0.000 1.059 195 K CA 0.119 56.373 56.287 -0.055 0.000 1.065 195 K CB 0.902 33.380 32.500 -0.037 0.000 0.885 195 K HN 0.217 nan 8.250 nan 0.000 0.545 196 Q N 0.660 120.408 119.800 -0.087 0.000 2.379 196 Q HA 0.470 4.815 4.340 0.008 0.000 0.278 196 Q C -1.212 174.708 176.000 -0.133 0.000 1.068 196 Q CA -0.668 55.082 55.803 -0.089 0.000 0.816 196 Q CB 2.861 31.556 28.738 -0.072 0.000 1.387 196 Q HN 0.054 nan 8.270 nan 0.000 0.413 197 I N 2.568 123.070 120.570 -0.113 0.000 2.377 197 I HA 0.410 4.585 4.170 0.008 0.000 0.293 197 I C -0.579 175.489 176.117 -0.081 0.000 0.987 197 I CA -0.635 60.597 61.300 -0.113 0.000 1.185 197 I CB 1.286 39.282 38.000 -0.007 0.000 1.341 197 I HN 0.403 nan 8.210 nan 0.000 0.455 198 I N 7.229 127.757 120.570 -0.070 0.000 2.339 198 I HA 0.402 4.577 4.170 0.008 0.000 0.290 198 I C -0.308 175.774 176.117 -0.059 0.000 0.994 198 I CA -0.341 60.919 61.300 -0.068 0.000 1.191 198 I CB 1.253 39.223 38.000 -0.050 0.000 1.343 198 I HN 0.348 nan 8.210 nan 0.000 0.458 199 I N 5.383 125.878 120.570 -0.125 0.000 2.377 199 I HA 0.292 4.467 4.170 0.008 0.000 0.293 199 I C -0.095 175.885 176.117 -0.228 0.000 0.987 199 I CA -0.316 60.892 61.300 -0.152 0.000 1.185 199 I CB 1.865 39.743 38.000 -0.203 0.000 1.341 199 I HN 0.478 nan 8.210 nan 0.000 0.455 200 T N 5.804 120.248 114.554 -0.182 0.000 2.756 200 T HA 0.605 4.960 4.350 0.008 0.000 0.290 200 T C -0.177 174.371 174.700 -0.254 0.000 0.985 200 T CA -0.477 61.490 62.100 -0.222 0.000 0.955 200 T CB 1.103 69.882 68.868 -0.148 0.000 0.930 200 T HN 0.662 nan 8.240 nan 0.000 0.451 201 A N 4.046 126.636 122.820 -0.382 0.000 2.342 201 A HA 0.775 5.100 4.320 0.008 0.000 0.323 201 A C -0.558 176.890 177.584 -0.227 0.000 1.125 201 A CA -0.776 51.059 52.037 -0.338 0.000 0.785 201 A CB 0.749 19.261 19.000 -0.814 0.000 1.221 201 A HN 0.852 nan 8.150 nan 0.000 0.463 202 L N 3.181 124.296 121.223 -0.180 0.000 2.264 202 L HA 0.324 4.669 4.340 0.008 0.000 0.287 202 L C -0.463 176.356 176.870 -0.085 0.000 1.039 202 L CA -0.697 53.915 54.840 -0.380 0.000 0.829 202 L CB 1.022 42.534 42.059 -0.911 0.000 1.211 202 L HN 0.674 nan 8.230 nan 0.000 0.427 203 L N 4.200 125.515 121.223 0.153 0.000 2.410 203 L HA 0.175 4.520 4.340 0.008 0.000 0.273 203 L C 0.223 177.260 176.870 0.278 0.000 1.144 203 L CA 0.069 55.060 54.840 0.252 0.000 0.863 203 L CB 0.233 42.410 42.059 0.197 0.000 1.140 203 L HN 0.305 nan 8.230 nan 0.000 0.463 204 K N 4.909 125.433 120.400 0.207 0.000 2.379 204 K HA 0.217 4.542 4.320 0.008 0.000 0.284 204 K C -0.047 176.641 176.600 0.148 0.000 1.044 204 K CA 0.212 56.613 56.287 0.189 0.000 0.974 204 K CB 0.386 32.949 32.500 0.104 0.000 0.962 204 K HN 0.596 nan 8.250 nan 0.000 0.474 205 R N 0.000 120.593 120.500 0.154 0.000 2.786 205 R HA 0.000 4.345 4.340 0.008 0.000 0.208 205 R CA 0.000 56.155 56.100 0.092 0.000 0.921 205 R CB 0.000 30.347 30.300 0.078 0.000 0.687 205 R HN 0.000 nan 8.270 nan 0.000 0.535