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 3o3r_1_A DATA FIRST_RESID 2 DATA SEQUENCE TTFVKLRTKA KMPLVGLGTW KSPPGQVKEA VKAAIDAGYR HFDCAYVYQN DATA SEQUENCE ESEVGEAIQE KIKEKAVRRE DLFIVSKLWS TFFEKSLMKE AFQKTLSDLK DATA SEQUENCE LDYLDLYLIH WPQGLQAGKE FLPKDSQGKV LMSKSTFLDA WEGMEELVDQ DATA SEQUENCE GLVKALGVSN FNHFQIERLL NKPGLKHKPV TNQVECHPYL TQEKLIQYCH DATA SEQUENCE SKGIAVIAYS PLGSPDRPYA KPEDPVVLEI PKIKEIAAKH KKTIAQVLIR DATA SEQUENCE FHVQRNVAVI PKSVTLSHIK ENIQVFDFQL SEEDMAAILS LNRNWRACGL DATA SEQUENCE FVTSDEEDFP FHEEY 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.465 174.700 -0.392 0.000 1.109 2 T CA 0.000 61.837 62.100 -0.438 0.000 1.349 2 T CB 0.000 68.723 68.868 -0.242 0.000 0.612 3 T N 1.221 115.486 114.554 -0.481 0.000 3.129 3 T HA 0.453 4.807 4.350 0.007 0.000 0.251 3 T C 0.269 174.882 174.700 -0.144 0.000 1.117 3 T CA -0.050 61.735 62.100 -0.523 0.000 1.034 3 T CB -0.825 67.609 68.868 -0.723 0.000 0.968 3 T HN 0.585 nan 8.240 nan 0.000 0.526 4 F N -1.134 118.747 119.950 -0.115 0.000 2.643 4 F HA 0.828 5.358 4.527 0.006 0.000 0.314 4 F C -1.329 174.429 175.800 -0.071 0.000 1.096 4 F CA -2.217 55.733 58.000 -0.085 0.000 0.953 4 F CB 1.511 40.454 39.000 -0.095 0.000 1.345 4 F HN -0.146 nan 8.300 nan 0.000 0.468 5 V N 2.188 122.214 119.914 0.186 0.000 2.495 5 V HA 0.463 4.587 4.120 0.007 0.000 0.298 5 V C -0.705 175.504 176.094 0.192 0.000 1.031 5 V CA -0.816 61.538 62.300 0.091 0.000 0.871 5 V CB 1.591 33.404 31.823 -0.018 0.000 0.988 5 V HN 0.912 nan 8.190 nan 0.000 0.432 6 K N 5.969 126.478 120.400 0.182 0.000 2.276 6 K HA 0.493 4.817 4.320 0.007 0.000 0.283 6 K C -0.475 176.149 176.600 0.041 0.000 1.044 6 K CA -0.480 55.888 56.287 0.135 0.000 0.944 6 K CB 0.795 33.379 32.500 0.140 0.000 1.012 6 K HN 0.724 nan 8.250 nan 0.000 0.472 7 L N 4.086 125.328 121.223 0.031 0.000 2.468 7 L HA 0.251 4.595 4.340 0.007 0.000 0.254 7 L C 1.910 178.797 176.870 0.028 0.000 1.171 7 L CA -0.356 54.502 54.840 0.031 0.000 0.809 7 L CB 0.606 42.698 42.059 0.056 0.000 1.155 7 L HN 0.771 nan 8.230 nan 0.000 0.473 8 R N -0.691 119.828 120.500 0.032 0.000 2.139 8 R HA -0.175 4.169 4.340 0.007 0.000 0.243 8 R C 1.571 177.891 176.300 0.033 0.000 1.145 8 R CA 1.917 58.034 56.100 0.029 0.000 0.976 8 R CB -1.128 29.195 30.300 0.037 0.000 0.866 8 R HN 0.823 nan 8.270 nan 0.000 0.449 9 T N -1.873 112.706 114.554 0.042 0.000 3.072 9 T HA 0.061 4.415 4.350 0.007 0.000 0.266 9 T C 0.340 175.051 174.700 0.017 0.000 1.127 9 T CA 0.322 62.442 62.100 0.034 0.000 1.107 9 T CB -0.045 68.846 68.868 0.038 0.000 0.910 9 T HN 0.263 nan 8.240 nan 0.000 0.513 10 K N 0.234 120.643 120.400 0.016 0.000 3.167 10 K HA -0.087 4.237 4.320 0.007 0.000 0.272 10 K C 0.151 176.742 176.600 -0.014 0.000 1.137 10 K CA 0.763 57.052 56.287 0.004 0.000 0.800 10 K CB -2.819 29.679 32.500 -0.003 0.000 1.253 10 K HN 0.804 nan 8.250 nan 0.000 0.497 11 A N 0.992 123.812 122.820 0.000 0.000 2.316 11 A HA 0.483 4.806 4.320 0.007 0.000 0.284 11 A C 0.181 177.742 177.584 -0.038 0.000 1.115 11 A CA -0.418 51.615 52.037 -0.006 0.000 0.812 11 A CB 0.543 19.580 19.000 0.061 0.000 1.064 11 A HN 0.218 nan 8.150 nan 0.000 0.489 12 K N 1.633 121.955 120.400 -0.130 0.000 2.248 12 K HA 0.361 4.685 4.320 0.007 0.000 0.281 12 K C -0.581 175.925 176.600 -0.155 0.000 1.054 12 K CA 0.063 56.214 56.287 -0.227 0.000 0.903 12 K CB 1.418 33.475 32.500 -0.737 0.000 1.077 12 K HN 0.774 nan 8.250 nan 0.000 0.474 13 M N 5.423 124.934 119.600 -0.149 0.000 2.088 13 M HA 0.286 4.770 4.480 0.007 0.000 0.346 13 M C -2.461 173.755 176.300 -0.139 0.000 1.111 13 M CA -2.006 53.034 55.300 -0.433 0.000 1.017 13 M CB 1.060 33.321 32.600 -0.566 0.000 1.568 13 M HN 0.213 nan 8.290 nan 0.000 0.445 14 P HA -0.001 nan 4.420 nan 0.000 0.266 14 P C 0.181 177.566 177.300 0.141 0.000 1.195 14 P CA 0.157 63.313 63.100 0.092 0.000 0.768 14 P CB 0.561 32.326 31.700 0.109 0.000 0.838 15 L N 1.876 123.183 121.223 0.141 0.000 2.217 15 L HA -0.017 4.327 4.340 0.007 0.000 0.211 15 L C 0.671 177.600 176.870 0.098 0.000 1.107 15 L CA 0.930 55.854 54.840 0.140 0.000 0.783 15 L CB -0.037 42.135 42.059 0.188 0.000 0.919 15 L HN 0.168 nan 8.230 nan 0.000 0.442 16 V N -0.440 119.538 119.914 0.107 0.000 2.495 16 V HA 0.709 4.833 4.120 0.007 0.000 0.298 16 V C 0.318 176.334 176.094 -0.130 0.000 1.031 16 V CA -0.561 61.712 62.300 -0.044 0.000 0.871 16 V CB 1.398 33.177 31.823 -0.074 0.000 0.988 16 V HN 0.145 nan 8.190 nan 0.000 0.432 17 G N 2.773 111.447 108.800 -0.210 0.000 2.658 17 G HA2 0.666 4.630 3.960 0.007 0.000 0.292 17 G HA3 0.666 4.630 3.960 0.007 0.000 0.292 17 G C -1.875 173.076 174.900 0.085 0.000 1.320 17 G CA -0.807 44.163 45.100 -0.217 0.000 0.933 17 G HN 0.564 nan 8.290 nan 0.000 0.476 18 L N 1.514 122.787 121.223 0.083 0.000 2.265 18 L HA 0.703 5.047 4.340 0.007 0.000 0.289 18 L C 0.786 177.741 176.870 0.141 0.000 1.033 18 L CA -0.467 54.426 54.840 0.088 0.000 0.814 18 L CB 0.781 42.752 42.059 -0.146 0.000 1.203 18 L HN 0.658 nan 8.230 nan 0.000 0.423 19 G N 2.176 111.063 108.800 0.145 0.000 2.527 19 G HA2 0.395 4.359 3.960 0.007 0.000 0.248 19 G HA3 0.395 4.359 3.960 0.007 0.000 0.248 19 G C 0.502 175.516 174.900 0.190 0.000 1.231 19 G CA 0.331 45.544 45.100 0.189 0.000 0.838 19 G HN 0.819 nan 8.290 nan 0.000 0.570 20 T N -2.540 112.165 114.554 0.253 0.000 3.058 20 T HA 0.052 4.406 4.350 0.007 0.000 0.278 20 T C 0.239 174.959 174.700 0.033 0.000 0.974 20 T CA -0.538 61.684 62.100 0.203 0.000 0.893 20 T CB -0.088 68.955 68.868 0.292 0.000 1.138 20 T HN 0.456 nan 8.240 nan 0.000 0.529 21 W N 4.210 125.273 121.300 -0.394 0.000 2.322 21 W HA 0.394 5.057 4.660 0.006 0.000 0.328 21 W C 0.203 176.484 176.519 -0.397 0.000 1.395 21 W CA -0.277 56.536 57.345 -0.887 0.000 1.267 21 W CB 0.288 29.233 29.460 -0.858 0.000 1.259 21 W HN 0.163 nan 8.180 nan 0.000 0.560 22 K N 2.383 122.260 120.400 -0.872 0.000 3.467 22 K HA -0.183 4.141 4.320 0.007 0.000 0.309 22 K C -0.138 176.233 176.600 -0.380 0.000 1.350 22 K CA 1.026 56.848 56.287 -0.775 0.000 0.934 22 K CB -2.229 29.619 32.500 -1.088 0.000 1.312 22 K HN 0.479 nan 8.250 nan 0.000 0.461 23 S N 2.509 118.071 115.700 -0.230 0.000 2.474 23 S HA 0.371 4.845 4.470 0.007 0.000 0.276 23 S C -2.058 172.488 174.600 -0.091 0.000 1.227 23 S CA -0.945 57.182 58.200 -0.123 0.000 1.050 23 S CB 1.304 64.474 63.200 -0.050 0.000 0.939 23 S HN 0.012 nan 8.310 nan 0.000 0.490 24 P HA 0.291 nan 4.420 nan 0.000 0.272 24 P C -2.666 174.613 177.300 -0.035 0.000 1.230 24 P CA -1.576 61.488 63.100 -0.061 0.000 0.788 24 P CB -0.448 31.215 31.700 -0.062 0.000 0.949 25 P HA 0.091 nan 4.420 nan 0.000 0.268 25 P C 1.071 178.357 177.300 -0.024 0.000 1.204 25 P CA 1.252 64.341 63.100 -0.019 0.000 0.768 25 P CB 0.116 31.806 31.700 -0.016 0.000 0.842 26 G N 2.511 111.297 108.800 -0.024 0.000 2.579 26 G HA2 -0.355 3.609 3.960 0.007 0.000 0.222 26 G HA3 -0.355 3.609 3.960 0.007 0.000 0.222 26 G C 1.287 176.172 174.900 -0.025 0.000 1.201 26 G CA 0.264 45.349 45.100 -0.025 0.000 0.710 26 G HN 0.511 nan 8.290 nan 0.000 0.516 27 Q N 0.018 119.802 119.800 -0.026 0.000 2.124 27 Q HA 0.061 4.405 4.340 0.007 0.000 0.202 27 Q C 2.770 178.757 176.000 -0.022 0.000 0.977 27 Q CA 1.927 57.714 55.803 -0.027 0.000 0.850 27 Q CB -0.177 28.541 28.738 -0.033 0.000 0.901 27 Q HN 0.705 nan 8.270 nan 0.000 0.429 28 V N 1.185 121.088 119.914 -0.018 0.000 2.343 28 V HA -0.298 3.826 4.120 0.007 0.000 0.247 28 V C 2.280 178.364 176.094 -0.015 0.000 1.051 28 V CA 2.199 64.495 62.300 -0.007 0.000 1.036 28 V CB -0.309 31.517 31.823 0.005 0.000 0.654 28 V HN 0.304 nan 8.190 nan 0.000 0.451 29 K N -0.745 119.639 120.400 -0.027 0.000 2.057 29 K HA -0.192 4.132 4.320 0.007 0.000 0.207 29 K C 2.093 178.674 176.600 -0.033 0.000 1.049 29 K CA 1.784 58.047 56.287 -0.039 0.000 0.931 29 K CB -0.185 32.291 32.500 -0.041 0.000 0.714 29 K HN 0.456 nan 8.250 nan 0.000 0.440 30 E N 0.537 120.723 120.200 -0.024 0.000 2.072 30 E HA -0.132 4.222 4.350 0.007 0.000 0.191 30 E C 1.975 178.567 176.600 -0.013 0.000 0.985 30 E CA 1.202 57.592 56.400 -0.018 0.000 0.801 30 E CB -0.348 29.342 29.700 -0.018 0.000 0.750 30 E HN 0.455 nan 8.360 nan 0.000 0.452 31 A N 0.907 123.719 122.820 -0.014 0.000 1.902 31 A HA -0.141 4.183 4.320 0.007 0.000 0.217 31 A C 2.598 180.178 177.584 -0.006 0.000 1.181 31 A CA 1.549 53.577 52.037 -0.015 0.000 0.623 31 A CB -0.615 18.379 19.000 -0.010 0.000 0.818 31 A HN 0.147 nan 8.150 nan 0.000 0.443 32 V N -0.115 119.809 119.914 0.016 0.000 2.379 32 V HA -0.224 3.900 4.120 0.007 0.000 0.245 32 V C 2.420 178.544 176.094 0.050 0.000 1.044 32 V CA 2.210 64.548 62.300 0.063 0.000 1.036 32 V CB -0.625 31.145 31.823 -0.087 0.000 0.664 32 V HN 0.529 nan 8.190 nan 0.000 0.453 33 K N 0.387 120.787 120.400 0.001 0.000 2.032 33 K HA -0.158 4.166 4.320 0.007 0.000 0.209 33 K C 2.330 178.956 176.600 0.043 0.000 1.048 33 K CA 1.576 57.873 56.287 0.015 0.000 0.927 33 K CB -0.460 32.037 32.500 -0.004 0.000 0.712 33 K HN 0.462 nan 8.250 nan 0.000 0.441 34 A N 1.445 124.281 122.820 0.026 0.000 1.908 34 A HA -0.161 4.163 4.320 0.007 0.000 0.218 34 A C 2.361 179.970 177.584 0.043 0.000 1.181 34 A CA 1.980 54.035 52.037 0.030 0.000 0.627 34 A CB -0.753 18.253 19.000 0.010 0.000 0.818 34 A HN 0.361 nan 8.150 nan 0.000 0.445 35 A N -0.038 122.769 122.820 -0.022 0.000 1.877 35 A HA -0.088 4.236 4.320 0.007 0.000 0.216 35 A C 2.132 179.823 177.584 0.180 0.000 1.186 35 A CA 1.523 53.467 52.037 -0.155 0.000 0.620 35 A CB -0.648 18.000 19.000 -0.586 0.000 0.822 35 A HN 0.495 nan 8.150 nan 0.000 0.443 36 I N 0.082 120.811 120.570 0.264 0.000 2.163 36 I HA -0.289 3.885 4.170 0.007 0.000 0.243 36 I C 1.882 178.122 176.117 0.205 0.000 1.085 36 I CA 1.660 63.141 61.300 0.302 0.000 1.347 36 I CB -0.568 37.586 38.000 0.257 0.000 1.044 36 I HN 0.261 nan 8.210 nan 0.000 0.408 37 D N 1.096 121.585 120.400 0.150 0.000 2.158 37 D HA -0.175 4.469 4.640 0.007 0.000 0.197 37 D C 2.016 178.400 176.300 0.140 0.000 0.995 37 D CA 1.601 55.673 54.000 0.120 0.000 0.846 37 D CB -0.159 40.692 40.800 0.085 0.000 0.941 37 D HN 0.400 nan 8.370 nan 0.000 0.456 38 A N -0.716 122.220 122.820 0.193 0.000 2.238 38 A HA 0.423 4.747 4.320 0.007 0.000 0.208 38 A C 1.730 179.450 177.584 0.228 0.000 1.177 38 A CA 1.083 53.254 52.037 0.224 0.000 0.804 38 A CB -0.080 19.108 19.000 0.313 0.000 0.823 38 A HN 0.269 nan 8.150 nan 0.000 0.482 39 G N -2.450 106.486 108.800 0.227 0.000 2.159 39 G HA2 -0.248 3.715 3.960 0.007 0.000 0.227 39 G HA3 -0.248 3.715 3.960 0.007 0.000 0.227 39 G C -0.076 174.923 174.900 0.164 0.000 0.986 39 G CA -0.018 45.176 45.100 0.158 0.000 0.651 39 G HN 0.346 nan 8.290 nan 0.000 0.523 40 Y N 0.539 120.861 120.300 0.036 0.000 2.511 40 Y HA 0.489 5.043 4.550 0.007 0.000 0.332 40 Y C 1.793 177.644 175.900 -0.082 0.000 1.177 40 Y CA 0.028 58.084 58.100 -0.073 0.000 1.422 40 Y CB 0.669 38.998 38.460 -0.218 0.000 1.271 40 Y HN 0.038 nan 8.280 nan 0.000 0.550 41 R N 0.628 121.161 120.500 0.055 0.000 2.469 41 R HA 0.059 4.403 4.340 0.007 0.000 0.250 41 R C -0.511 175.878 176.300 0.148 0.000 0.909 41 R CA -0.063 56.119 56.100 0.136 0.000 1.050 41 R CB 0.039 30.428 30.300 0.149 0.000 1.256 41 R HN 0.752 nan 8.270 nan 0.000 0.550 42 H N -0.295 118.698 119.070 -0.128 0.000 2.476 42 H HA 0.445 5.004 4.556 0.006 0.000 0.328 42 H C -1.216 173.983 175.328 -0.214 0.000 1.073 42 H CA -0.492 55.588 56.048 0.054 0.000 1.229 42 H CB 0.642 30.436 29.762 0.053 0.000 1.432 42 H HN -0.240 nan 8.280 nan 0.000 0.477 43 F N 2.912 123.210 119.950 0.581 0.000 2.529 43 F HA 0.171 4.702 4.527 0.007 0.000 0.320 43 F C -0.421 175.611 175.800 0.388 0.000 1.118 43 F CA -0.909 57.310 58.000 0.365 0.000 0.915 43 F CB 1.970 41.088 39.000 0.195 0.000 1.161 43 F HN 0.576 nan 8.300 nan 0.000 0.445 44 D N 2.764 123.437 120.400 0.454 0.000 2.425 44 D HA 0.611 5.255 4.640 0.007 0.000 0.240 44 D C -1.180 175.301 176.300 0.301 0.000 1.080 44 D CA -0.190 54.027 54.000 0.362 0.000 0.836 44 D CB 0.872 41.861 40.800 0.315 0.000 1.125 44 D HN 0.690 nan 8.370 nan 0.000 0.525 45 C N 2.254 121.658 119.300 0.174 0.000 2.994 45 C HA 1.052 5.516 4.460 0.007 0.000 0.304 45 C C -0.618 174.227 174.990 -0.242 0.000 1.273 45 C CA -0.756 58.302 59.018 0.067 0.000 1.537 45 C CB 0.644 28.431 27.740 0.077 0.000 2.001 45 C HN 0.756 nan 8.230 nan 0.000 0.471 46 A N 0.064 122.531 122.820 -0.587 0.000 2.572 46 A HA 0.663 4.987 4.320 0.007 0.000 0.295 46 A C -0.374 177.033 177.584 -0.296 0.000 1.072 46 A CA -0.549 51.115 52.037 -0.622 0.000 0.691 46 A CB 0.487 18.731 19.000 -1.259 0.000 1.291 46 A HN 1.445 nan 8.150 nan 0.000 0.404 47 Y N 1.862 122.063 120.300 -0.164 0.000 2.165 47 Y HA -0.217 4.337 4.550 0.006 0.000 0.286 47 Y C 2.183 177.990 175.900 -0.156 0.000 1.155 47 Y CA 3.294 61.343 58.100 -0.085 0.000 1.164 47 Y CB 0.134 38.589 38.460 -0.008 0.000 0.978 47 Y HN 0.565 nan 8.280 nan 0.000 0.513 48 V N -2.585 117.310 119.914 -0.032 0.000 2.970 48 V HA -0.234 3.890 4.120 0.007 0.000 0.260 48 V C 1.726 177.880 176.094 0.099 0.000 1.100 48 V CA 1.353 63.413 62.300 -0.400 0.000 1.122 48 V CB -1.584 29.680 31.823 -0.932 0.000 0.721 48 V HN 0.540 nan 8.190 nan 0.000 0.483 49 Y N 0.761 121.074 120.300 0.023 0.000 2.200 49 Y HA -0.146 4.408 4.550 0.006 0.000 0.290 49 Y C 2.162 178.107 175.900 0.075 0.000 1.137 49 Y CA 0.673 58.844 58.100 0.120 0.000 1.163 49 Y CB -0.165 38.384 38.460 0.147 0.000 0.988 49 Y HN 0.317 nan 8.280 nan 0.000 0.518 50 Q N -0.657 119.248 119.800 0.176 0.000 2.429 50 Q HA -0.229 4.115 4.340 0.007 0.000 0.232 50 Q C 0.112 176.137 176.000 0.041 0.000 0.724 50 Q CA 0.658 56.501 55.803 0.067 0.000 1.287 50 Q CB -1.746 27.068 28.738 0.127 0.000 1.429 50 Q HN 0.634 nan 8.270 nan 0.000 0.721 51 N N -0.684 118.064 118.700 0.080 0.000 2.203 51 N HA 0.054 4.798 4.740 0.007 0.000 0.207 51 N C 0.790 176.307 175.510 0.011 0.000 1.130 51 N CA 0.229 53.307 53.050 0.046 0.000 0.861 51 N CB 0.245 38.776 38.487 0.074 0.000 1.005 51 N HN 0.262 nan 8.380 nan 0.000 0.507 52 E N 0.586 120.774 120.200 -0.021 0.000 2.171 52 E HA -0.133 4.221 4.350 0.007 0.000 0.197 52 E C 0.997 177.549 176.600 -0.080 0.000 0.997 52 E CA 1.224 57.590 56.400 -0.058 0.000 0.810 52 E CB -0.010 29.628 29.700 -0.104 0.000 0.738 52 E HN 0.360 nan 8.360 nan 0.000 0.467 53 S N 0.884 116.535 115.700 -0.081 0.000 2.368 53 S HA -0.153 4.321 4.470 0.007 0.000 0.225 53 S C 1.779 176.335 174.600 -0.073 0.000 1.030 53 S CA 1.174 59.325 58.200 -0.083 0.000 0.999 53 S CB -0.082 63.075 63.200 -0.073 0.000 0.844 53 S HN 0.213 nan 8.310 nan 0.000 0.459 54 E N 0.916 121.083 120.200 -0.056 0.000 2.072 54 E HA -0.047 4.307 4.350 0.007 0.000 0.191 54 E C 2.124 178.683 176.600 -0.068 0.000 0.985 54 E CA 0.647 57.016 56.400 -0.052 0.000 0.801 54 E CB -0.583 29.098 29.700 -0.033 0.000 0.750 54 E HN 0.226 nan 8.360 nan 0.000 0.452 55 V N 0.746 120.619 119.914 -0.068 0.000 2.282 55 V HA -0.274 3.850 4.120 0.007 0.000 0.249 55 V C 2.265 178.264 176.094 -0.159 0.000 1.057 55 V CA 2.179 64.412 62.300 -0.112 0.000 1.032 55 V CB -1.190 30.586 31.823 -0.080 0.000 0.645 55 V HN 0.466 nan 8.190 nan 0.000 0.447 56 G N -0.938 107.781 108.800 -0.136 0.000 2.422 56 G HA2 -0.223 3.741 3.960 0.007 0.000 0.218 56 G HA3 -0.223 3.741 3.960 0.007 0.000 0.218 56 G C 1.451 176.273 174.900 -0.130 0.000 1.146 56 G CA 0.840 45.852 45.100 -0.146 0.000 0.769 56 G HN 0.594 nan 8.290 nan 0.000 0.547 57 E N 0.522 120.659 120.200 -0.106 0.000 2.077 57 E HA -0.040 4.314 4.350 0.007 0.000 0.193 57 E C 2.946 179.489 176.600 -0.095 0.000 0.989 57 E CA 0.737 57.084 56.400 -0.088 0.000 0.800 57 E CB -0.164 29.495 29.700 -0.069 0.000 0.746 57 E HN 0.419 nan 8.360 nan 0.000 0.452 58 A N 1.366 124.118 122.820 -0.113 0.000 1.877 58 A HA -0.167 4.157 4.320 0.007 0.000 0.216 58 A C 2.198 179.696 177.584 -0.144 0.000 1.186 58 A CA 1.096 53.062 52.037 -0.117 0.000 0.620 58 A CB -0.620 18.300 19.000 -0.134 0.000 0.822 58 A HN 0.120 nan 8.150 nan 0.000 0.443 59 I N -0.642 119.803 120.570 -0.208 0.000 2.226 59 I HA -0.316 3.857 4.170 0.007 0.000 0.245 59 I C 2.818 178.857 176.117 -0.129 0.000 1.100 59 I CA 1.842 63.016 61.300 -0.211 0.000 1.374 59 I CB -0.337 37.498 38.000 -0.275 0.000 1.057 59 I HN 0.522 nan 8.210 nan 0.000 0.413 60 Q N 0.945 120.676 119.800 -0.115 0.000 2.084 60 Q HA -0.245 4.099 4.340 0.007 0.000 0.202 60 Q C 2.060 178.023 176.000 -0.062 0.000 0.978 60 Q CA 1.681 57.433 55.803 -0.084 0.000 0.844 60 Q CB 0.055 28.745 28.738 -0.081 0.000 0.898 60 Q HN 0.522 nan 8.270 nan 0.000 0.426 61 E N -0.159 120.005 120.200 -0.060 0.000 2.077 61 E HA -0.168 4.185 4.350 0.007 0.000 0.193 61 E C 2.074 178.656 176.600 -0.031 0.000 0.989 61 E CA 0.830 57.205 56.400 -0.042 0.000 0.800 61 E CB 0.136 29.812 29.700 -0.040 0.000 0.746 61 E HN 0.181 nan 8.360 nan 0.000 0.452 62 K N 0.694 121.074 120.400 -0.034 0.000 2.062 62 K HA -0.060 4.264 4.320 0.007 0.000 0.205 62 K C 2.175 178.771 176.600 -0.006 0.000 1.051 62 K CA 0.706 56.986 56.287 -0.011 0.000 0.941 62 K CB -0.278 32.221 32.500 -0.001 0.000 0.719 62 K HN 0.211 nan 8.250 nan 0.000 0.440 63 I N 1.027 121.585 120.570 -0.020 0.000 2.163 63 I HA -0.310 3.864 4.170 0.007 0.000 0.243 63 I C 2.262 178.372 176.117 -0.011 0.000 1.085 63 I CA 1.346 62.638 61.300 -0.014 0.000 1.347 63 I CB -0.247 37.736 38.000 -0.029 0.000 1.044 63 I HN 0.092 nan 8.210 nan 0.000 0.408 64 K N 0.947 121.336 120.400 -0.018 0.000 2.063 64 K HA -0.193 4.131 4.320 0.007 0.000 0.208 64 K C 1.832 178.428 176.600 -0.007 0.000 1.048 64 K CA 1.406 57.685 56.287 -0.014 0.000 0.928 64 K CB -0.082 32.406 32.500 -0.019 0.000 0.713 64 K HN 0.322 nan 8.250 nan 0.000 0.442 65 E N 0.286 120.483 120.200 -0.005 0.000 2.478 65 E HA -0.081 4.273 4.350 0.007 0.000 0.198 65 E C -0.137 176.467 176.600 0.008 0.000 1.046 65 E CA 0.297 56.698 56.400 0.002 0.000 0.870 65 E CB 0.285 29.988 29.700 0.004 0.000 0.818 65 E HN 0.105 nan 8.360 nan 0.000 0.527 66 K N -2.453 117.952 120.400 0.009 0.000 3.446 66 K HA -0.255 4.069 4.320 0.007 0.000 0.312 66 K C 0.931 177.545 176.600 0.023 0.000 1.329 66 K CA 0.826 57.122 56.287 0.014 0.000 0.935 66 K CB -2.205 30.303 32.500 0.013 0.000 1.281 66 K HN 0.269 nan 8.250 nan 0.000 0.457 67 A N 0.552 123.388 122.820 0.027 0.000 1.902 67 A HA 0.060 4.383 4.320 0.007 0.000 0.217 67 A C 1.182 178.797 177.584 0.051 0.000 1.181 67 A CA 1.872 53.933 52.037 0.040 0.000 0.623 67 A CB 0.273 19.300 19.000 0.045 0.000 0.818 67 A HN 0.245 nan 8.150 nan 0.000 0.443 68 V N -1.051 118.893 119.914 0.049 0.000 3.114 68 V HA 0.506 4.630 4.120 0.007 0.000 0.308 68 V C -1.238 174.883 176.094 0.045 0.000 1.168 68 V CA -1.154 61.182 62.300 0.060 0.000 1.015 68 V CB 2.131 34.010 31.823 0.093 0.000 1.050 68 V HN 0.519 nan 8.190 nan 0.000 0.433 69 R N 2.233 122.762 120.500 0.048 0.000 2.486 69 R HA 0.456 4.799 4.340 0.007 0.000 0.286 69 R C 0.850 177.179 176.300 0.049 0.000 0.999 69 R CA -0.729 55.395 56.100 0.040 0.000 0.993 69 R CB 1.198 31.520 30.300 0.038 0.000 1.084 69 R HN 0.707 nan 8.270 nan 0.000 0.487 70 R N 2.514 123.035 120.500 0.036 0.000 2.119 70 R HA -0.226 4.118 4.340 0.007 0.000 0.246 70 R C 1.501 177.853 176.300 0.086 0.000 1.146 70 R CA 2.430 58.547 56.100 0.029 0.000 0.962 70 R CB -0.262 30.047 30.300 0.015 0.000 0.863 70 R HN 0.824 nan 8.270 nan 0.000 0.442 71 E N -0.907 119.356 120.200 0.105 0.000 2.401 71 E HA -0.171 4.183 4.350 0.007 0.000 0.199 71 E C 0.237 176.894 176.600 0.095 0.000 1.023 71 E CA 1.335 57.807 56.400 0.120 0.000 0.859 71 E CB -0.099 29.645 29.700 0.073 0.000 0.780 71 E HN 0.391 nan 8.360 nan 0.000 0.523 72 D N 0.681 121.133 120.400 0.086 0.000 2.349 72 D HA 0.189 4.833 4.640 0.007 0.000 0.214 72 D C 0.262 176.643 176.300 0.135 0.000 1.063 72 D CA 0.100 54.151 54.000 0.085 0.000 0.847 72 D CB 0.417 41.258 40.800 0.067 0.000 0.933 72 D HN 0.196 nan 8.370 nan 0.000 0.513 73 L N 0.418 121.734 121.223 0.155 0.000 2.343 73 L HA 0.362 4.706 4.340 0.007 0.000 0.275 73 L C -0.464 176.546 176.870 0.232 0.000 1.056 73 L CA -0.868 54.106 54.840 0.223 0.000 0.804 73 L CB 1.369 43.536 42.059 0.180 0.000 1.203 73 L HN -0.169 nan 8.230 nan 0.000 0.440 74 F N 4.414 124.435 119.950 0.118 0.000 2.427 74 F HA 0.547 5.078 4.527 0.007 0.000 0.348 74 F C -0.707 175.147 175.800 0.089 0.000 1.125 74 F CA -0.683 57.333 58.000 0.027 0.000 0.989 74 F CB 0.826 39.755 39.000 -0.119 0.000 1.165 74 F HN 0.087 nan 8.300 nan 0.000 0.442 75 I N 7.528 127.930 120.570 -0.280 0.000 2.436 75 I HA 0.418 4.592 4.170 0.007 0.000 0.289 75 I C -0.801 175.156 176.117 -0.267 0.000 1.010 75 I CA -0.984 60.258 61.300 -0.098 0.000 1.098 75 I CB 1.378 39.311 38.000 -0.111 0.000 1.266 75 I HN 0.233 nan 8.210 nan 0.000 0.434 76 V N 4.838 124.738 119.914 -0.024 0.000 2.495 76 V HA 0.679 4.803 4.120 0.007 0.000 0.298 76 V C 0.140 176.287 176.094 0.087 0.000 1.031 76 V CA -0.324 61.993 62.300 0.029 0.000 0.871 76 V CB 1.915 33.884 31.823 0.243 0.000 0.988 76 V HN 0.909 nan 8.190 nan 0.000 0.432 77 S N 3.482 119.263 115.700 0.134 0.000 2.806 77 S HA 0.785 5.259 4.470 0.007 0.000 0.306 77 S C -1.470 173.255 174.600 0.209 0.000 1.167 77 S CA -0.809 57.480 58.200 0.148 0.000 0.847 77 S CB 2.026 65.320 63.200 0.157 0.000 1.216 77 S HN 0.726 nan 8.310 nan 0.000 0.532 78 K N 0.917 121.401 120.400 0.139 0.000 2.498 78 K HA 0.463 4.787 4.320 0.007 0.000 0.254 78 K C -1.812 174.817 176.600 0.049 0.000 0.933 78 K CA -0.806 55.445 56.287 -0.061 0.000 0.806 78 K CB 1.895 34.245 32.500 -0.250 0.000 1.301 78 K HN 0.396 nan 8.250 nan 0.000 0.432 79 L N 3.046 124.155 121.223 -0.190 0.000 2.281 79 L HA 0.304 4.648 4.340 0.007 0.000 0.285 79 L C -0.361 176.728 176.870 0.365 0.000 1.074 79 L CA -0.103 54.767 54.840 0.051 0.000 0.817 79 L CB 0.352 42.326 42.059 -0.141 0.000 1.168 79 L HN 0.679 nan 8.230 nan 0.000 0.434 80 W N 4.522 125.962 121.300 0.234 0.000 2.161 80 W HA 0.081 4.745 4.660 0.006 0.000 0.344 80 W C 0.537 177.119 176.519 0.105 0.000 1.262 80 W CA -0.383 57.069 57.345 0.180 0.000 1.270 80 W CB 1.357 30.842 29.460 0.042 0.000 1.126 80 W HN 0.662 nan 8.180 nan 0.000 0.598 81 S N 0.975 115.735 115.700 -1.566 0.000 2.515 81 S HA -0.162 4.312 4.470 0.007 0.000 0.231 81 S C 1.720 175.612 174.600 -1.181 0.000 0.987 81 S CA 1.577 58.829 58.200 -1.579 0.000 0.936 81 S CB -0.166 62.135 63.200 -1.499 0.000 0.766 81 S HN 0.643 nan 8.310 nan 0.000 0.528 82 T N -1.062 112.957 114.554 -0.892 0.000 3.118 82 T HA 0.122 4.476 4.350 0.007 0.000 0.260 82 T C 0.636 174.916 174.700 -0.701 0.000 1.139 82 T CA 0.412 62.112 62.100 -0.666 0.000 1.085 82 T CB -0.504 68.028 68.868 -0.559 0.000 0.934 82 T HN 0.380 nan 8.240 nan 0.000 0.518 83 F N -0.092 119.812 119.950 -0.077 0.000 2.791 83 F HA 0.478 5.008 4.527 0.007 0.000 0.308 83 F C 0.880 176.824 175.800 0.239 0.000 1.138 83 F CA -1.359 56.684 58.000 0.073 0.000 1.294 83 F CB -0.011 39.018 39.000 0.050 0.000 0.975 83 F HN -0.024 nan 8.300 nan 0.000 0.512 84 F N 0.699 120.695 119.950 0.075 0.000 2.216 84 F HA -0.104 4.427 4.527 0.006 0.000 0.300 84 F C 1.814 177.664 175.800 0.084 0.000 1.085 84 F CA 0.772 58.817 58.000 0.075 0.000 1.326 84 F CB -0.450 38.569 39.000 0.031 0.000 1.027 84 F HN -0.010 nan 8.300 nan 0.000 0.497 85 E N 1.787 122.141 120.200 0.257 0.000 2.344 85 E HA -0.061 4.293 4.350 0.007 0.000 0.270 85 E C 1.275 177.967 176.600 0.154 0.000 1.021 85 E CA -0.014 56.483 56.400 0.162 0.000 0.887 85 E CB 1.018 30.792 29.700 0.123 0.000 0.997 85 E HN 0.252 nan 8.360 nan 0.000 0.429 86 K N 2.942 123.407 120.400 0.109 0.000 2.059 86 K HA -0.242 4.082 4.320 0.007 0.000 0.212 86 K C 1.737 178.397 176.600 0.101 0.000 1.050 86 K CA 2.140 58.482 56.287 0.091 0.000 0.927 86 K CB -0.134 32.399 32.500 0.056 0.000 0.714 86 K HN 0.550 nan 8.250 nan 0.000 0.447 87 S N 0.587 116.346 115.700 0.098 0.000 2.383 87 S HA -0.123 4.351 4.470 0.007 0.000 0.227 87 S C 2.058 176.736 174.600 0.130 0.000 1.026 87 S CA 1.022 59.280 58.200 0.097 0.000 0.981 87 S CB -0.454 62.796 63.200 0.084 0.000 0.818 87 S HN 0.336 nan 8.310 nan 0.000 0.472 88 L N 0.396 121.723 121.223 0.173 0.000 2.109 88 L HA 0.040 4.384 4.340 0.007 0.000 0.207 88 L C 2.999 180.027 176.870 0.265 0.000 1.086 88 L CA 1.177 56.171 54.840 0.257 0.000 0.760 88 L CB -0.500 41.755 42.059 0.326 0.000 0.910 88 L HN 0.353 nan 8.230 nan 0.000 0.437 89 M N 0.706 120.455 119.600 0.248 0.000 2.073 89 M HA -0.270 4.214 4.480 0.007 0.000 0.258 89 M C 2.168 178.574 176.300 0.175 0.000 1.070 89 M CA 2.068 57.504 55.300 0.225 0.000 1.103 89 M CB -0.369 32.346 32.600 0.192 0.000 1.321 89 M HN 0.139 nan 8.290 nan 0.000 0.405 90 K N -0.225 120.259 120.400 0.140 0.000 2.057 90 K HA -0.197 4.127 4.320 0.007 0.000 0.207 90 K C 2.006 178.692 176.600 0.145 0.000 1.049 90 K CA 1.736 58.106 56.287 0.138 0.000 0.931 90 K CB -0.300 32.254 32.500 0.090 0.000 0.714 90 K HN 0.496 nan 8.250 nan 0.000 0.440 91 E N 0.683 120.945 120.200 0.104 0.000 2.051 91 E HA -0.209 4.145 4.350 0.007 0.000 0.192 91 E C 2.030 178.637 176.600 0.012 0.000 0.991 91 E CA 1.076 57.518 56.400 0.070 0.000 0.799 91 E CB -0.047 29.706 29.700 0.089 0.000 0.748 91 E HN 0.339 nan 8.360 nan 0.000 0.449 92 A N 0.654 123.399 122.820 -0.125 0.000 1.883 92 A HA -0.216 4.108 4.320 0.007 0.000 0.217 92 A C 2.008 179.581 177.584 -0.018 0.000 1.186 92 A CA 1.530 53.348 52.037 -0.365 0.000 0.624 92 A CB -0.914 17.440 19.000 -1.077 0.000 0.822 92 A HN 0.505 nan 8.150 nan 0.000 0.444 93 F N 0.672 120.591 119.950 -0.053 0.000 2.102 93 F HA -0.188 4.342 4.527 0.006 0.000 0.298 93 F C 2.431 178.168 175.800 -0.104 0.000 1.105 93 F CA 2.095 60.043 58.000 -0.087 0.000 1.239 93 F CB -0.213 38.692 39.000 -0.157 0.000 0.991 93 F HN 0.210 nan 8.300 nan 0.000 0.474 94 Q N 0.869 120.594 119.800 -0.126 0.000 2.170 94 Q HA -0.227 4.116 4.340 0.007 0.000 0.203 94 Q C 2.218 178.068 176.000 -0.251 0.000 0.976 94 Q CA 1.743 57.410 55.803 -0.226 0.000 0.858 94 Q CB -0.723 28.000 28.738 -0.024 0.000 0.907 94 Q HN 0.530 nan 8.270 nan 0.000 0.433 95 K N 0.282 120.604 120.400 -0.130 0.000 2.025 95 K HA -0.094 4.230 4.320 0.007 0.000 0.207 95 K C 2.093 178.587 176.600 -0.177 0.000 1.049 95 K CA 1.514 57.745 56.287 -0.094 0.000 0.933 95 K CB 0.024 32.548 32.500 0.040 0.000 0.714 95 K HN 0.065 nan 8.250 nan 0.000 0.438 96 T N 1.871 116.322 114.554 -0.171 0.000 2.635 96 T HA -0.187 4.167 4.350 0.007 0.000 0.267 96 T C 1.688 176.172 174.700 -0.361 0.000 1.040 96 T CA 1.587 63.555 62.100 -0.220 0.000 1.156 96 T CB -0.237 68.565 68.868 -0.109 0.000 0.863 96 T HN 0.159 nan 8.240 nan 0.000 0.430 97 L N 0.893 121.746 121.223 -0.616 0.000 2.093 97 L HA 0.004 4.348 4.340 0.007 0.000 0.208 97 L C 2.653 179.324 176.870 -0.332 0.000 1.085 97 L CA 1.825 56.331 54.840 -0.557 0.000 0.755 97 L CB -0.836 40.755 42.059 -0.781 0.000 0.904 97 L HN 0.239 nan 8.230 nan 0.000 0.435 98 S N -1.013 114.516 115.700 -0.284 0.000 2.368 98 S HA -0.190 4.284 4.470 0.007 0.000 0.224 98 S C 1.758 176.261 174.600 -0.161 0.000 1.029 98 S CA 1.455 59.545 58.200 -0.184 0.000 0.988 98 S CB -0.426 62.689 63.200 -0.143 0.000 0.838 98 S HN 0.537 nan 8.310 nan 0.000 0.462 99 D N 1.287 121.585 120.400 -0.170 0.000 2.149 99 D HA -0.033 4.611 4.640 0.007 0.000 0.198 99 D C 1.813 178.026 176.300 -0.145 0.000 0.990 99 D CA 1.004 54.916 54.000 -0.147 0.000 0.839 99 D CB -0.359 40.347 40.800 -0.158 0.000 0.948 99 D HN 0.412 nan 8.370 nan 0.000 0.460 100 L N -0.224 120.896 121.223 -0.172 0.000 2.395 100 L HA 0.021 4.365 4.340 0.007 0.000 0.218 100 L C 0.513 177.281 176.870 -0.171 0.000 1.130 100 L CA 0.338 55.075 54.840 -0.172 0.000 0.826 100 L CB -0.142 41.800 42.059 -0.195 0.000 0.941 100 L HN -0.004 nan 8.230 nan 0.000 0.451 101 K N 0.060 120.362 120.400 -0.163 0.000 3.192 101 K HA -0.161 4.162 4.320 0.007 0.000 0.278 101 K C -0.523 175.986 176.600 -0.152 0.000 1.164 101 K CA 0.341 56.545 56.287 -0.139 0.000 0.816 101 K CB -1.849 30.581 32.500 -0.116 0.000 1.256 101 K HN 0.233 nan 8.250 nan 0.000 0.497 102 L N -0.337 120.774 121.223 -0.187 0.000 2.313 102 L HA 0.325 4.669 4.340 0.007 0.000 0.268 102 L C 1.194 177.965 176.870 -0.166 0.000 1.010 102 L CA -0.947 53.764 54.840 -0.215 0.000 0.814 102 L CB 1.067 42.944 42.059 -0.304 0.000 1.304 102 L HN -0.021 nan 8.230 nan 0.000 0.441 103 D N -0.436 119.885 120.400 -0.132 0.000 2.305 103 D HA 0.036 4.680 4.640 0.007 0.000 0.206 103 D C -0.633 175.725 176.300 0.097 0.000 0.974 103 D CA 1.142 55.142 54.000 0.000 0.000 0.871 103 D CB 0.447 41.301 40.800 0.089 0.000 0.947 103 D HN 0.420 nan 8.370 nan 0.000 0.516 104 Y N -1.590 118.677 120.300 -0.056 0.000 2.592 104 Y HA 0.475 5.028 4.550 0.006 0.000 0.334 104 Y C -1.635 174.222 175.900 -0.072 0.000 1.136 104 Y CA -1.356 56.719 58.100 -0.040 0.000 1.042 104 Y CB 0.554 38.982 38.460 -0.053 0.000 1.325 104 Y HN -0.358 nan 8.280 nan 0.000 0.457 105 L N 2.656 123.897 121.223 0.030 0.000 2.343 105 L HA 0.408 4.752 4.340 0.007 0.000 0.275 105 L C -0.105 176.778 176.870 0.022 0.000 1.056 105 L CA -0.499 54.292 54.840 -0.080 0.000 0.804 105 L CB 1.487 43.518 42.059 -0.047 0.000 1.203 105 L HN 0.824 nan 8.230 nan 0.000 0.440 106 D N 1.017 121.299 120.400 -0.197 0.000 2.183 106 D HA 0.049 4.693 4.640 0.007 0.000 0.203 106 D C -0.314 175.797 176.300 -0.314 0.000 0.969 106 D CA 1.103 54.928 54.000 -0.292 0.000 0.842 106 D CB 0.317 40.642 40.800 -0.791 0.000 0.957 106 D HN 0.090 nan 8.370 nan 0.000 0.484 107 L N -0.435 120.597 121.223 -0.318 0.000 2.526 107 L HA 0.401 4.745 4.340 0.007 0.000 0.263 107 L C -2.216 174.707 176.870 0.089 0.000 0.943 107 L CA -1.055 53.733 54.840 -0.086 0.000 0.859 107 L CB 1.735 43.791 42.059 -0.004 0.000 1.313 107 L HN -0.169 nan 8.230 nan 0.000 0.406 108 Y N 4.979 125.244 120.300 -0.058 0.000 2.361 108 Y HA 0.748 5.301 4.550 0.006 0.000 0.337 108 Y C -1.468 174.416 175.900 -0.028 0.000 0.965 108 Y CA -1.159 56.921 58.100 -0.032 0.000 1.091 108 Y CB 1.546 39.971 38.460 -0.059 0.000 1.182 108 Y HN 0.548 nan 8.280 nan 0.000 0.450 109 L N 6.430 127.542 121.223 -0.185 0.000 2.334 109 L HA 0.548 4.892 4.340 0.007 0.000 0.276 109 L C -0.295 176.446 176.870 -0.216 0.000 1.014 109 L CA -1.056 53.700 54.840 -0.140 0.000 0.815 109 L CB 2.024 44.061 42.059 -0.037 0.000 1.268 109 L HN 0.502 nan 8.230 nan 0.000 0.428 110 I N 1.650 122.180 120.570 -0.066 0.000 2.587 110 I HA -0.079 4.095 4.170 0.007 0.000 0.284 110 I C 1.295 177.547 176.117 0.224 0.000 1.134 110 I CA 0.320 61.676 61.300 0.093 0.000 1.410 110 I CB 0.571 38.670 38.000 0.165 0.000 1.392 110 I HN 0.730 nan 8.210 nan 0.000 0.545 111 H N 6.609 125.812 119.070 0.221 0.000 2.428 111 H HA -0.015 4.545 4.556 0.007 0.000 0.296 111 H C -0.129 175.446 175.328 0.411 0.000 1.062 111 H CA 0.544 56.769 56.048 0.296 0.000 1.350 111 H CB 0.571 30.579 29.762 0.411 0.000 1.403 111 H HN 0.620 nan 8.280 nan 0.000 0.533 112 W N 0.080 121.528 121.300 0.247 0.000 3.800 112 W HA 0.129 4.792 4.660 0.006 0.000 0.299 112 W C -2.779 173.796 176.519 0.094 0.000 1.231 112 W CA -1.876 55.496 57.345 0.045 0.000 1.232 112 W CB 1.506 30.803 29.460 -0.270 0.000 1.291 112 W HN -0.112 nan 8.180 nan 0.000 0.514 113 P HA -0.096 nan 4.420 nan 0.000 0.229 113 P C 0.062 177.282 177.300 -0.134 0.000 1.160 113 P CA 1.357 64.094 63.100 -0.606 0.000 0.777 113 P CB 0.608 31.462 31.700 -1.410 0.000 0.814 114 Q N 0.360 119.963 119.800 -0.328 0.000 2.261 114 Q HA 0.484 4.828 4.340 0.007 0.000 0.252 114 Q C 0.673 176.613 176.000 -0.101 0.000 0.915 114 Q CA -0.566 55.218 55.803 -0.033 0.000 0.915 114 Q CB 0.994 29.781 28.738 0.082 0.000 1.204 114 Q HN 0.015 nan 8.270 nan 0.000 0.421 115 G N 2.379 111.109 108.800 -0.116 0.000 2.395 115 G HA2 0.506 4.470 3.960 0.007 0.000 0.283 115 G HA3 0.506 4.470 3.960 0.007 0.000 0.283 115 G C -0.614 174.086 174.900 -0.333 0.000 1.178 115 G CA -0.495 44.304 45.100 -0.502 0.000 0.837 115 G HN 0.428 nan 8.290 nan 0.000 0.518 116 L N 0.756 121.707 121.223 -0.454 0.000 2.330 116 L HA 0.420 4.764 4.340 0.007 0.000 0.271 116 L C 0.619 177.362 176.870 -0.211 0.000 1.013 116 L CA -0.944 53.739 54.840 -0.262 0.000 0.816 116 L CB 2.021 43.932 42.059 -0.246 0.000 1.287 116 L HN 0.530 nan 8.230 nan 0.000 0.435 117 Q N 1.551 121.283 119.800 -0.115 0.000 2.286 117 Q HA 0.214 4.558 4.340 0.007 0.000 0.290 117 Q C -0.170 175.769 176.000 -0.102 0.000 1.049 117 Q CA -0.270 55.483 55.803 -0.084 0.000 0.923 117 Q CB 1.057 29.770 28.738 -0.042 0.000 1.183 117 Q HN 0.706 nan 8.270 nan 0.000 0.383 118 A N 3.111 125.872 122.820 -0.098 0.000 2.406 118 A HA 0.630 4.954 4.320 0.007 0.000 0.243 118 A C 0.513 178.064 177.584 -0.054 0.000 1.082 118 A CA 0.644 52.615 52.037 -0.110 0.000 0.786 118 A CB 0.333 19.296 19.000 -0.062 0.000 1.029 118 A HN 1.036 nan 8.150 nan 0.000 0.495 119 G N 0.152 108.926 108.800 -0.044 0.000 2.352 119 G HA2 0.273 4.237 3.960 0.007 0.000 0.283 119 G HA3 0.273 4.237 3.960 0.007 0.000 0.283 119 G C -0.010 174.907 174.900 0.027 0.000 1.308 119 G CA -0.103 44.999 45.100 0.003 0.000 0.892 119 G HN 0.456 nan 8.290 nan 0.000 0.504 120 K N 0.296 120.712 120.400 0.027 0.000 2.228 120 K HA 0.165 4.489 4.320 0.007 0.000 0.202 120 K C 0.868 177.432 176.600 -0.060 0.000 1.051 120 K CA 0.729 57.027 56.287 0.019 0.000 0.960 120 K CB -0.066 32.431 32.500 -0.004 0.000 0.743 120 K HN 0.478 nan 8.250 nan 0.000 0.458 121 E N 0.335 120.509 120.200 -0.043 0.000 2.331 121 E HA 0.056 4.410 4.350 0.007 0.000 0.272 121 E C 0.874 177.527 176.600 0.088 0.000 1.036 121 E CA -0.205 56.151 56.400 -0.073 0.000 0.864 121 E CB 0.357 30.047 29.700 -0.018 0.000 1.035 121 E HN -0.080 nan 8.360 nan 0.000 0.408 122 F N 0.617 120.611 119.950 0.074 0.000 2.416 122 F HA 0.036 4.567 4.527 0.007 0.000 0.296 122 F C 1.256 177.214 175.800 0.263 0.000 1.099 122 F CA 0.129 58.204 58.000 0.125 0.000 1.427 122 F CB 0.001 38.886 39.000 -0.192 0.000 1.079 122 F HN 0.194 nan 8.300 nan 0.000 0.536 123 L N 2.639 124.032 121.223 0.284 0.000 2.556 123 L HA 0.449 4.793 4.340 0.007 0.000 0.243 123 L C -2.512 174.422 176.870 0.106 0.000 1.331 123 L CA -2.192 52.770 54.840 0.203 0.000 0.927 123 L CB 0.044 42.196 42.059 0.155 0.000 1.219 123 L HN -0.269 nan 8.230 nan 0.000 0.490 124 P HA 0.121 nan 4.420 nan 0.000 0.268 124 P C -0.963 176.355 177.300 0.030 0.000 1.204 124 P CA 0.112 63.236 63.100 0.039 0.000 0.768 124 P CB 0.858 32.569 31.700 0.018 0.000 0.842 125 K N 1.585 121.999 120.400 0.023 0.000 2.385 125 K HA 0.319 4.643 4.320 0.007 0.000 0.248 125 K C -0.100 176.507 176.600 0.012 0.000 0.955 125 K CA -0.799 55.499 56.287 0.019 0.000 0.816 125 K CB 1.276 33.790 32.500 0.022 0.000 1.250 125 K HN 0.461 nan 8.250 nan 0.000 0.434 126 D N -0.163 120.243 120.400 0.010 0.000 2.411 126 D HA -0.015 4.629 4.640 0.007 0.000 0.251 126 D C 1.023 177.327 176.300 0.007 0.000 1.201 126 D CA -0.390 53.614 54.000 0.007 0.000 0.996 126 D CB 0.789 41.592 40.800 0.006 0.000 1.101 126 D HN 0.422 nan 8.370 nan 0.000 0.504 127 S N -0.344 115.359 115.700 0.006 0.000 2.400 127 S HA -0.414 4.060 4.470 0.007 0.000 0.234 127 S C 1.723 176.327 174.600 0.006 0.000 1.049 127 S CA 2.007 60.211 58.200 0.006 0.000 1.039 127 S CB -0.863 62.339 63.200 0.004 0.000 0.856 127 S HN 0.731 nan 8.310 nan 0.000 0.465 128 Q N 1.586 121.389 119.800 0.006 0.000 2.291 128 Q HA 0.079 4.423 4.340 0.007 0.000 0.206 128 Q C 1.607 177.612 176.000 0.008 0.000 0.976 128 Q CA 1.378 57.184 55.803 0.006 0.000 0.875 128 Q CB -0.714 28.027 28.738 0.005 0.000 0.927 128 Q HN 0.926 nan 8.270 nan 0.000 0.450 129 G N 0.992 109.798 108.800 0.010 0.000 2.176 129 G HA2 -0.265 3.699 3.960 0.007 0.000 0.232 129 G HA3 -0.265 3.699 3.960 0.007 0.000 0.232 129 G C -0.125 174.784 174.900 0.015 0.000 0.986 129 G CA 0.103 45.211 45.100 0.013 0.000 0.643 129 G HN 0.333 nan 8.290 nan 0.000 0.522 130 K N 1.236 121.644 120.400 0.013 0.000 2.412 130 K HA 0.417 4.740 4.320 0.007 0.000 0.281 130 K C 0.789 177.400 176.600 0.018 0.000 1.027 130 K CA -0.321 55.975 56.287 0.015 0.000 0.989 130 K CB 0.639 33.145 32.500 0.011 0.000 0.935 130 K HN 0.041 nan 8.250 nan 0.000 0.475 131 V N 6.401 126.329 119.914 0.024 0.000 2.585 131 V HA 0.003 4.127 4.120 0.007 0.000 0.296 131 V C 0.533 176.637 176.094 0.016 0.000 1.035 131 V CA -0.026 62.289 62.300 0.025 0.000 1.084 131 V CB 0.493 32.336 31.823 0.032 0.000 0.953 131 V HN 0.620 nan 8.190 nan 0.000 0.483 132 L N 6.583 127.812 121.223 0.009 0.000 2.276 132 L HA 0.429 4.773 4.340 0.007 0.000 0.286 132 L C 0.186 177.046 176.870 -0.017 0.000 1.061 132 L CA -0.299 54.540 54.840 -0.002 0.000 0.807 132 L CB 1.116 43.172 42.059 -0.004 0.000 1.177 132 L HN 0.505 nan 8.230 nan 0.000 0.429 133 M N 1.708 121.298 119.600 -0.017 0.000 2.368 133 M HA 0.378 4.862 4.480 0.007 0.000 0.311 133 M C 0.339 176.613 176.300 -0.043 0.000 1.168 133 M CA -0.375 54.906 55.300 -0.032 0.000 1.044 133 M CB 1.420 34.014 32.600 -0.010 0.000 1.506 133 M HN 0.641 nan 8.290 nan 0.000 0.475 134 S N 0.696 116.359 115.700 -0.062 0.000 2.758 134 S HA 0.500 4.973 4.470 0.007 0.000 0.292 134 S C 0.559 175.151 174.600 -0.012 0.000 1.131 134 S CA -0.690 57.483 58.200 -0.044 0.000 0.997 134 S CB 1.732 64.889 63.200 -0.071 0.000 1.111 134 S HN 0.577 nan 8.310 nan 0.000 0.552 135 K N 0.286 120.688 120.400 0.004 0.000 2.393 135 K HA 0.311 4.635 4.320 0.007 0.000 0.193 135 K C 0.095 176.712 176.600 0.028 0.000 1.026 135 K CA 0.113 56.406 56.287 0.009 0.000 1.064 135 K CB 0.143 32.647 32.500 0.006 0.000 0.833 135 K HN 0.491 nan 8.250 nan 0.000 0.521 136 S N 1.322 117.064 115.700 0.070 0.000 2.554 136 S HA 0.211 4.685 4.470 0.007 0.000 0.278 136 S C 0.310 175.031 174.600 0.201 0.000 1.242 136 S CA -0.495 57.782 58.200 0.127 0.000 1.051 136 S CB 1.476 64.796 63.200 0.200 0.000 0.986 136 S HN 0.349 nan 8.310 nan 0.000 0.502 137 T N -0.168 114.441 114.554 0.090 0.000 2.937 137 T HA 0.470 4.824 4.350 0.007 0.000 0.283 137 T C 1.137 175.791 174.700 -0.076 0.000 1.012 137 T CA -0.901 61.204 62.100 0.009 0.000 0.997 137 T CB 0.368 69.093 68.868 -0.239 0.000 1.136 137 T HN 0.511 nan 8.240 nan 0.000 0.551 138 F N -0.053 119.831 119.950 -0.111 0.000 2.269 138 F HA 0.087 4.618 4.527 0.007 0.000 0.301 138 F C 1.662 177.370 175.800 -0.153 0.000 1.082 138 F CA 0.646 58.440 58.000 -0.344 0.000 1.360 138 F CB -0.961 38.006 39.000 -0.056 0.000 1.041 138 F HN 0.325 nan 8.300 nan 0.000 0.512 139 L N 0.583 121.591 121.223 -0.358 0.000 2.109 139 L HA -0.133 4.211 4.340 0.007 0.000 0.207 139 L C 2.198 179.067 176.870 -0.001 0.000 1.086 139 L CA 1.069 55.835 54.840 -0.123 0.000 0.760 139 L CB -0.817 41.086 42.059 -0.260 0.000 0.910 139 L HN 0.101 nan 8.230 nan 0.000 0.437 140 D N 0.596 120.955 120.400 -0.068 0.000 2.097 140 D HA -0.170 4.474 4.640 0.007 0.000 0.195 140 D C 2.261 178.559 176.300 -0.004 0.000 0.989 140 D CA 1.612 55.604 54.000 -0.014 0.000 0.827 140 D CB -0.011 40.788 40.800 -0.002 0.000 0.966 140 D HN 0.310 nan 8.370 nan 0.000 0.456 141 A N 0.973 123.724 122.820 -0.116 0.000 1.933 141 A HA -0.182 4.142 4.320 0.007 0.000 0.218 141 A C 2.149 179.728 177.584 -0.008 0.000 1.175 141 A CA 1.027 52.967 52.037 -0.163 0.000 0.628 141 A CB -1.141 17.445 19.000 -0.690 0.000 0.814 141 A HN 0.412 nan 8.150 nan 0.000 0.444 142 W N 0.984 122.211 121.300 -0.120 0.000 2.363 142 W HA -0.156 4.508 4.660 0.006 0.000 0.296 142 W C 1.816 178.325 176.519 -0.016 0.000 1.212 142 W CA 1.860 59.178 57.345 -0.044 0.000 1.260 142 W CB -0.151 29.319 29.460 0.016 0.000 1.131 142 W HN 0.578 nan 8.180 nan 0.000 0.530 143 E N -0.546 119.759 120.200 0.175 0.000 2.077 143 E HA -0.167 4.187 4.350 0.007 0.000 0.193 143 E C 2.392 178.988 176.600 -0.007 0.000 0.989 143 E CA 1.337 57.789 56.400 0.087 0.000 0.800 143 E CB -0.784 28.963 29.700 0.079 0.000 0.746 143 E HN 0.281 nan 8.360 nan 0.000 0.452 144 G N 1.154 109.945 108.800 -0.016 0.000 2.421 144 G HA2 -0.259 3.705 3.960 0.007 0.000 0.216 144 G HA3 -0.259 3.705 3.960 0.007 0.000 0.216 144 G C 1.568 176.400 174.900 -0.114 0.000 1.171 144 G CA 0.741 45.819 45.100 -0.037 0.000 0.775 144 G HN 0.088 nan 8.290 nan 0.000 0.543 145 M N 0.196 119.679 119.600 -0.194 0.000 2.229 145 M HA 0.025 4.509 4.480 0.007 0.000 0.264 145 M C 2.357 178.434 176.300 -0.372 0.000 1.063 145 M CA 1.062 56.179 55.300 -0.306 0.000 1.114 145 M CB -0.193 32.138 32.600 -0.449 0.000 1.387 145 M HN 0.254 nan 8.290 nan 0.000 0.420 146 E N 0.434 120.430 120.200 -0.341 0.000 2.153 146 E HA -0.205 4.149 4.350 0.007 0.000 0.194 146 E C 1.773 178.314 176.600 -0.099 0.000 0.988 146 E CA 1.085 57.384 56.400 -0.169 0.000 0.811 146 E CB -0.072 29.631 29.700 0.005 0.000 0.746 146 E HN 0.575 nan 8.360 nan 0.000 0.466 147 E N 0.467 120.599 120.200 -0.112 0.000 2.153 147 E HA -0.167 4.187 4.350 0.007 0.000 0.194 147 E C 2.078 178.581 176.600 -0.161 0.000 0.988 147 E CA 0.607 56.950 56.400 -0.095 0.000 0.811 147 E CB -0.009 29.645 29.700 -0.077 0.000 0.746 147 E HN 0.268 nan 8.360 nan 0.000 0.466 148 L N 0.323 121.388 121.223 -0.264 0.000 2.046 148 L HA -0.176 4.168 4.340 0.007 0.000 0.208 148 L C 2.406 179.093 176.870 -0.304 0.000 1.077 148 L CA 0.730 55.348 54.840 -0.370 0.000 0.747 148 L CB -0.494 41.196 42.059 -0.616 0.000 0.896 148 L HN 0.068 nan 8.230 nan 0.000 0.432 149 V N -0.327 119.387 119.914 -0.333 0.000 2.295 149 V HA -0.275 3.849 4.120 0.007 0.000 0.246 149 V C 2.069 178.016 176.094 -0.245 0.000 1.049 149 V CA 1.916 63.984 62.300 -0.386 0.000 1.024 149 V CB -0.564 30.794 31.823 -0.773 0.000 0.648 149 V HN 0.406 nan 8.190 nan 0.000 0.447 150 D N -0.475 119.845 120.400 -0.133 0.000 2.178 150 D HA -0.191 4.453 4.640 0.007 0.000 0.201 150 D C 2.179 178.445 176.300 -0.057 0.000 0.980 150 D CA 1.129 55.112 54.000 -0.029 0.000 0.842 150 D CB -0.181 40.640 40.800 0.035 0.000 0.948 150 D HN 0.500 nan 8.370 nan 0.000 0.472 151 Q N -0.583 119.166 119.800 -0.085 0.000 2.435 151 Q HA 0.058 4.402 4.340 0.007 0.000 0.207 151 Q C 1.072 177.029 176.000 -0.072 0.000 0.956 151 Q CA 0.922 56.681 55.803 -0.072 0.000 0.917 151 Q CB 0.170 28.857 28.738 -0.084 0.000 0.997 151 Q HN 0.315 nan 8.270 nan 0.000 0.497 152 G N -0.191 108.550 108.800 -0.099 0.000 2.159 152 G HA2 -0.272 3.692 3.960 0.007 0.000 0.256 152 G HA3 -0.272 3.692 3.960 0.007 0.000 0.256 152 G C 0.530 175.397 174.900 -0.054 0.000 0.977 152 G CA 0.472 45.513 45.100 -0.097 0.000 0.652 152 G HN 0.389 nan 8.290 nan 0.000 0.531 153 L N -0.798 120.396 121.223 -0.049 0.000 2.341 153 L HA 0.300 4.643 4.340 0.007 0.000 0.214 153 L C 0.658 177.563 176.870 0.058 0.000 1.115 153 L CA 0.666 55.534 54.840 0.045 0.000 0.820 153 L CB 0.281 42.346 42.059 0.009 0.000 0.944 153 L HN 0.168 nan 8.230 nan 0.000 0.452 154 V N -0.503 119.360 119.914 -0.085 0.000 2.733 154 V HA 0.209 4.333 4.120 0.007 0.000 0.306 154 V C 0.298 176.323 176.094 -0.116 0.000 1.084 154 V CA -0.839 61.408 62.300 -0.087 0.000 0.905 154 V CB 2.274 33.970 31.823 -0.212 0.000 1.010 154 V HN -0.033 nan 8.190 nan 0.000 0.424 155 K N 2.231 122.594 120.400 -0.062 0.000 2.167 155 K HA 0.382 4.706 4.320 0.007 0.000 0.203 155 K C 0.505 177.050 176.600 -0.092 0.000 1.052 155 K CA 1.158 57.388 56.287 -0.094 0.000 0.956 155 K CB 0.459 32.926 32.500 -0.056 0.000 0.735 155 K HN 0.826 nan 8.250 nan 0.000 0.451 156 A N 0.406 123.187 122.820 -0.066 0.000 2.612 156 A HA 0.642 4.966 4.320 0.007 0.000 0.293 156 A C -1.338 176.223 177.584 -0.039 0.000 1.075 156 A CA -0.740 51.275 52.037 -0.038 0.000 0.680 156 A CB 1.067 20.100 19.000 0.056 0.000 1.279 156 A HN 0.060 nan 8.150 nan 0.000 0.411 157 L N 0.917 122.113 121.223 -0.045 0.000 2.331 157 L HA 0.823 5.167 4.340 0.007 0.000 0.275 157 L C 0.751 177.722 176.870 0.167 0.000 1.022 157 L CA -0.437 54.343 54.840 -0.101 0.000 0.812 157 L CB 2.108 43.797 42.059 -0.615 0.000 1.257 157 L HN 0.992 nan 8.230 nan 0.000 0.435 158 G N 0.703 109.608 108.800 0.176 0.000 2.921 158 G HA2 0.726 4.689 3.960 0.007 0.000 0.291 158 G HA3 0.726 4.689 3.960 0.007 0.000 0.291 158 G C -1.273 173.687 174.900 0.099 0.000 1.370 158 G CA -0.348 44.875 45.100 0.206 0.000 0.847 158 G HN 0.549 nan 8.290 nan 0.000 0.532 159 V N -3.089 116.740 119.914 -0.143 0.000 3.141 159 V HA 0.948 5.072 4.120 0.007 0.000 0.312 159 V C -0.434 175.519 176.094 -0.236 0.000 1.157 159 V CA -0.694 61.307 62.300 -0.498 0.000 1.041 159 V CB 1.472 32.408 31.823 -1.478 0.000 1.071 159 V HN 1.270 nan 8.190 nan 0.000 0.441 160 S N 0.655 116.284 115.700 -0.117 0.000 2.540 160 S HA 0.564 5.038 4.470 0.007 0.000 0.275 160 S C -0.221 174.587 174.600 0.347 0.000 1.123 160 S CA 0.044 58.346 58.200 0.171 0.000 0.907 160 S CB 0.872 64.208 63.200 0.227 0.000 1.081 160 S HN 1.410 nan 8.310 nan 0.000 0.476 161 N N 0.878 119.808 118.700 0.382 0.000 2.735 161 N HA -0.161 4.583 4.740 0.007 0.000 0.248 161 N C -1.326 174.265 175.510 0.134 0.000 1.083 161 N CA 0.796 54.055 53.050 0.349 0.000 0.703 161 N CB -1.381 37.340 38.487 0.391 0.000 1.005 161 N HN 0.340 nan 8.380 nan 0.000 0.550 162 F N 1.608 121.474 119.950 -0.140 0.000 2.404 162 F HA 0.324 4.855 4.527 0.007 0.000 0.339 162 F C 1.355 177.075 175.800 -0.133 0.000 1.105 162 F CA -1.739 56.105 58.000 -0.261 0.000 1.087 162 F CB 0.622 39.434 39.000 -0.315 0.000 1.143 162 F HN 0.089 nan 8.300 nan 0.000 0.491 163 N N 2.502 121.175 118.700 -0.045 0.000 2.379 163 N HA 0.022 4.766 4.740 0.007 0.000 0.260 163 N C 1.028 176.480 175.510 -0.097 0.000 1.254 163 N CA -0.405 52.634 53.050 -0.018 0.000 0.958 163 N CB 0.580 39.056 38.487 -0.018 0.000 1.208 163 N HN 0.772 nan 8.380 nan 0.000 0.532 164 H N -0.544 118.323 119.070 -0.339 0.000 2.470 164 H HA -0.014 4.546 4.556 0.007 0.000 0.289 164 H C 0.945 175.950 175.328 -0.539 0.000 1.033 164 H CA 0.767 56.373 56.048 -0.736 0.000 1.331 164 H CB -0.338 28.740 29.762 -1.140 0.000 1.414 164 H HN 0.534 nan 8.280 nan 0.000 0.545 165 F N 1.804 121.269 119.950 -0.808 0.000 2.259 165 F HA -0.014 4.517 4.527 0.007 0.000 0.298 165 F C 2.854 178.519 175.800 -0.225 0.000 1.088 165 F CA 0.980 58.662 58.000 -0.530 0.000 1.358 165 F CB -0.166 38.539 39.000 -0.493 0.000 1.040 165 F HN 0.166 nan 8.300 nan 0.000 0.505 166 Q N 0.146 119.933 119.800 -0.021 0.000 2.083 166 Q HA -0.125 4.219 4.340 0.007 0.000 0.198 166 Q C 2.338 178.401 176.000 0.105 0.000 0.969 166 Q CA 1.446 57.253 55.803 0.006 0.000 0.838 166 Q CB -0.227 28.284 28.738 -0.379 0.000 0.900 166 Q HN 0.431 nan 8.270 nan 0.000 0.436 167 I N 0.996 121.623 120.570 0.093 0.000 2.179 167 I HA -0.273 3.901 4.170 0.007 0.000 0.242 167 I C 2.144 178.335 176.117 0.123 0.000 1.088 167 I CA 0.929 62.300 61.300 0.118 0.000 1.357 167 I CB -0.323 37.794 38.000 0.196 0.000 1.051 167 I HN 0.167 nan 8.210 nan 0.000 0.409 168 E N 0.966 121.247 120.200 0.134 0.000 2.097 168 E HA -0.253 4.101 4.350 0.007 0.000 0.196 168 E C 2.281 178.937 176.600 0.093 0.000 1.000 168 E CA 1.428 57.909 56.400 0.135 0.000 0.804 168 E CB -0.362 29.411 29.700 0.122 0.000 0.740 168 E HN 0.502 nan 8.360 nan 0.000 0.454 169 R N 0.022 120.586 120.500 0.107 0.000 2.092 169 R HA -0.096 4.248 4.340 0.007 0.000 0.231 169 R C 2.426 178.770 176.300 0.075 0.000 1.119 169 R CA 0.753 56.908 56.100 0.092 0.000 0.970 169 R CB -0.319 30.056 30.300 0.126 0.000 0.864 169 R HN 0.083 nan 8.270 nan 0.000 0.440 170 L N 0.888 122.177 121.223 0.111 0.000 2.056 170 L HA -0.086 4.258 4.340 0.007 0.000 0.207 170 L C 1.762 178.564 176.870 -0.114 0.000 1.078 170 L CA 1.644 56.458 54.840 -0.043 0.000 0.749 170 L CB -0.336 41.596 42.059 -0.211 0.000 0.901 170 L HN 0.139 nan 8.230 nan 0.000 0.433 171 L N -0.273 120.919 121.223 -0.051 0.000 2.275 171 L HA -0.120 4.224 4.340 0.007 0.000 0.215 171 L C 1.376 178.242 176.870 -0.006 0.000 1.119 171 L CA 0.684 55.506 54.840 -0.029 0.000 0.790 171 L CB -0.472 41.596 42.059 0.015 0.000 0.919 171 L HN 0.382 nan 8.230 nan 0.000 0.443 172 N N -0.099 118.604 118.700 0.004 0.000 2.235 172 N HA 0.009 4.753 4.740 0.007 0.000 0.209 172 N C 0.282 175.789 175.510 -0.005 0.000 1.122 172 N CA 0.065 53.120 53.050 0.007 0.000 0.845 172 N CB 0.447 38.947 38.487 0.023 0.000 1.004 172 N HN 0.239 nan 8.380 nan 0.000 0.499 173 K N 2.592 122.981 120.400 -0.019 0.000 2.447 173 K HA 0.106 4.430 4.320 0.007 0.000 0.281 173 K C -2.436 174.161 176.600 -0.006 0.000 1.031 173 K CA -1.164 55.110 56.287 -0.021 0.000 1.019 173 K CB 0.487 32.967 32.500 -0.033 0.000 0.918 173 K HN -0.153 nan 8.250 nan 0.000 0.476 174 P HA -0.024 nan 4.420 nan 0.000 0.261 174 P C 0.154 177.459 177.300 0.008 0.000 1.183 174 P CA 0.789 63.888 63.100 -0.001 0.000 0.761 174 P CB 0.566 32.262 31.700 -0.006 0.000 0.785 175 G N 2.045 110.850 108.800 0.008 0.000 2.148 175 G HA2 -0.275 3.689 3.960 0.007 0.000 0.254 175 G HA3 -0.275 3.689 3.960 0.007 0.000 0.254 175 G C -0.017 174.899 174.900 0.027 0.000 0.981 175 G CA -0.256 44.851 45.100 0.012 0.000 0.670 175 G HN 0.606 nan 8.290 nan 0.000 0.528 176 L N 0.214 121.458 121.223 0.035 0.000 2.540 176 L HA 0.509 4.853 4.340 0.007 0.000 0.276 176 L C 1.386 178.276 176.870 0.033 0.000 1.212 176 L CA 1.635 56.519 54.840 0.072 0.000 0.893 176 L CB 0.757 42.845 42.059 0.048 0.000 1.138 176 L HN 0.266 nan 8.230 nan 0.000 0.491 177 K N 2.334 122.752 120.400 0.030 0.000 2.286 177 K HA 0.157 4.481 4.320 0.007 0.000 0.203 177 K C -0.319 176.074 176.600 -0.345 0.000 1.078 177 K CA 0.110 56.280 56.287 -0.194 0.000 0.957 177 K CB 0.208 32.523 32.500 -0.308 0.000 1.018 177 K HN 0.801 nan 8.250 nan 0.000 0.484 178 H N 0.989 120.185 119.070 0.210 0.000 2.587 178 H HA 0.266 4.826 4.556 0.007 0.000 0.325 178 H C -1.156 174.398 175.328 0.376 0.000 1.012 178 H CA -0.720 55.454 56.048 0.210 0.000 1.213 178 H CB 1.600 31.416 29.762 0.089 0.000 1.431 178 H HN -0.079 nan 8.280 nan 0.000 0.492 179 K N 4.527 125.119 120.400 0.319 0.000 2.295 179 K HA 0.130 4.454 4.320 0.007 0.000 0.270 179 K C -2.246 174.556 176.600 0.337 0.000 1.011 179 K CA -1.725 54.706 56.287 0.240 0.000 0.953 179 K CB 0.400 32.969 32.500 0.116 0.000 0.956 179 K HN 0.427 nan 8.250 nan 0.000 0.477 180 P HA -0.064 nan 4.420 nan 0.000 0.268 180 P C 0.432 177.829 177.300 0.162 0.000 1.205 180 P CA -0.023 63.239 63.100 0.269 0.000 0.771 180 P CB 0.835 32.504 31.700 -0.053 0.000 0.858 181 V N -0.120 119.898 119.914 0.175 0.000 3.565 181 V HA 0.207 4.331 4.120 0.007 0.000 0.260 181 V C 0.628 176.788 176.094 0.110 0.000 1.231 181 V CA 1.149 63.524 62.300 0.126 0.000 1.100 181 V CB -0.547 31.356 31.823 0.132 0.000 0.807 181 V HN 0.725 nan 8.190 nan 0.000 0.454 182 T N -1.224 113.396 114.554 0.111 0.000 2.843 182 T HA 0.586 4.940 4.350 0.007 0.000 0.302 182 T C -1.284 173.454 174.700 0.062 0.000 1.232 182 T CA -0.500 61.662 62.100 0.104 0.000 1.009 182 T CB 2.175 71.126 68.868 0.139 0.000 1.254 182 T HN 0.252 nan 8.240 nan 0.000 0.504 183 N N 0.848 119.593 118.700 0.075 0.000 2.399 183 N HA 0.295 5.039 4.740 0.007 0.000 0.284 183 N C -1.304 174.278 175.510 0.119 0.000 1.025 183 N CA -0.489 52.593 53.050 0.053 0.000 0.885 183 N CB 2.195 40.717 38.487 0.060 0.000 1.339 183 N HN 0.823 nan 8.380 nan 0.000 0.487 184 Q N 3.310 123.204 119.800 0.157 0.000 2.340 184 Q HA 0.567 4.911 4.340 0.007 0.000 0.259 184 Q C -1.064 175.148 176.000 0.353 0.000 0.964 184 Q CA -0.682 55.271 55.803 0.251 0.000 0.900 184 Q CB 0.730 29.622 28.738 0.256 0.000 1.228 184 Q HN 0.487 nan 8.270 nan 0.000 0.449 185 V N 0.379 120.444 119.914 0.251 0.000 3.040 185 V HA 0.525 4.649 4.120 0.007 0.000 0.312 185 V C -0.452 175.379 176.094 -0.440 0.000 1.115 185 V CA -1.231 61.130 62.300 0.101 0.000 0.998 185 V CB 1.740 33.601 31.823 0.064 0.000 1.042 185 V HN 0.874 nan 8.190 nan 0.000 0.433 186 E N 0.650 120.333 120.200 -0.861 0.000 2.415 186 E HA 0.332 4.686 4.350 0.007 0.000 0.263 186 E C -1.009 175.332 176.600 -0.431 0.000 0.995 186 E CA 0.044 55.878 56.400 -0.943 0.000 0.915 186 E CB 0.740 30.101 29.700 -0.564 0.000 0.951 186 E HN 0.958 nan 8.360 nan 0.000 0.449 187 C N 6.846 125.976 119.300 -0.284 0.000 2.871 187 C HA 0.504 4.968 4.460 0.007 0.000 0.378 187 C C -1.381 173.730 174.990 0.202 0.000 1.052 187 C CA -0.327 58.634 59.018 -0.095 0.000 1.250 187 C CB 0.448 28.267 27.740 0.131 0.000 1.689 187 C HN 0.981 nan 8.230 nan 0.000 0.506 188 H N 2.287 121.551 119.070 0.323 0.000 2.887 188 H HA 0.345 4.905 4.556 0.006 0.000 0.290 188 H C -2.850 172.519 175.328 0.069 0.000 1.429 188 H CA -1.079 55.129 56.048 0.267 0.000 1.137 188 H CB 0.518 30.398 29.762 0.197 0.000 1.824 188 H HN 0.089 nan 8.280 nan 0.000 0.520 189 P HA -0.086 nan 4.420 nan 0.000 0.222 189 P C 0.520 177.807 177.300 -0.022 0.000 1.147 189 P CA 1.372 64.306 63.100 -0.276 0.000 0.790 189 P CB -0.100 31.280 31.700 -0.533 0.000 0.780 190 Y N -2.034 118.504 120.300 0.397 0.000 2.482 190 Y HA 0.293 4.847 4.550 0.007 0.000 0.270 190 Y C 1.075 177.161 175.900 0.310 0.000 1.152 190 Y CA -0.268 58.048 58.100 0.359 0.000 1.292 190 Y CB -0.009 38.700 38.460 0.416 0.000 1.070 190 Y HN -0.149 nan 8.280 nan 0.000 0.528 191 L N 0.508 121.850 121.223 0.198 0.000 2.511 191 L HA 0.270 4.614 4.340 0.007 0.000 0.252 191 L C 1.177 177.974 176.870 -0.123 0.000 1.542 191 L CA -0.053 54.736 54.840 -0.084 0.000 0.822 191 L CB -0.271 41.583 42.059 -0.343 0.000 1.050 191 L HN 0.119 nan 8.230 nan 0.000 0.516 192 T N -1.970 112.598 114.554 0.024 0.000 2.788 192 T HA -0.110 4.244 4.350 0.007 0.000 0.268 192 T C 0.644 175.359 174.700 0.026 0.000 1.044 192 T CA 1.104 63.258 62.100 0.090 0.000 1.139 192 T CB -0.213 68.743 68.868 0.145 0.000 0.867 192 T HN 0.522 nan 8.240 nan 0.000 0.454 193 Q N 0.401 120.197 119.800 -0.005 0.000 2.481 193 Q HA -0.177 4.167 4.340 0.007 0.000 0.283 193 Q C 0.715 176.683 176.000 -0.055 0.000 1.292 193 Q CA 0.885 56.673 55.803 -0.026 0.000 0.819 193 Q CB -2.058 26.660 28.738 -0.035 0.000 1.202 193 Q HN 0.808 nan 8.270 nan 0.000 0.446 194 E N 0.793 120.963 120.200 -0.050 0.000 2.048 194 E HA -0.230 4.124 4.350 0.007 0.000 0.202 194 E C 1.553 178.061 176.600 -0.153 0.000 1.021 194 E CA 1.727 58.074 56.400 -0.088 0.000 0.825 194 E CB 0.007 29.669 29.700 -0.063 0.000 0.756 194 E HN 0.445 nan 8.360 nan 0.000 0.454 195 K N 0.272 120.547 120.400 -0.207 0.000 2.025 195 K HA -0.148 4.176 4.320 0.007 0.000 0.207 195 K C 2.273 178.668 176.600 -0.341 0.000 1.049 195 K CA 0.722 56.761 56.287 -0.414 0.000 0.933 195 K CB -0.264 31.759 32.500 -0.795 0.000 0.714 195 K HN 0.013 nan 8.250 nan 0.000 0.438 196 L N 1.793 122.928 121.223 -0.148 0.000 2.012 196 L HA -0.163 4.180 4.340 0.007 0.000 0.210 196 L C 1.995 178.858 176.870 -0.013 0.000 1.073 196 L CA 1.545 56.392 54.840 0.012 0.000 0.748 196 L CB -0.356 41.745 42.059 0.071 0.000 0.891 196 L HN 0.135 nan 8.230 nan 0.000 0.431 197 I N -1.023 119.473 120.570 -0.122 0.000 2.226 197 I HA -0.322 3.852 4.170 0.007 0.000 0.245 197 I C 2.531 178.438 176.117 -0.350 0.000 1.100 197 I CA 1.394 62.520 61.300 -0.290 0.000 1.374 197 I CB -0.312 37.489 38.000 -0.332 0.000 1.057 197 I HN 0.378 nan 8.210 nan 0.000 0.413 198 Q N 0.443 120.111 119.800 -0.220 0.000 2.096 198 Q HA -0.283 4.061 4.340 0.007 0.000 0.204 198 Q C 2.121 178.064 176.000 -0.095 0.000 0.982 198 Q CA 1.968 57.676 55.803 -0.157 0.000 0.850 198 Q CB -0.627 28.024 28.738 -0.146 0.000 0.901 198 Q HN 0.605 nan 8.270 nan 0.000 0.422 199 Y N -0.593 119.599 120.300 -0.179 0.000 2.145 199 Y HA -0.262 4.292 4.550 0.006 0.000 0.286 199 Y C 2.195 178.072 175.900 -0.039 0.000 1.145 199 Y CA 1.869 59.907 58.100 -0.103 0.000 1.148 199 Y CB -0.627 37.786 38.460 -0.077 0.000 0.981 199 Y HN 0.258 nan 8.280 nan 0.000 0.507 200 C N 0.205 119.519 119.300 0.025 0.000 2.436 200 C HA -0.191 4.273 4.460 0.007 0.000 0.277 200 C C 2.547 177.531 174.990 -0.010 0.000 1.241 200 C CA 1.647 60.653 59.018 -0.020 0.000 1.721 200 C CB -1.564 26.226 27.740 0.084 0.000 2.043 200 C HN 0.664 nan 8.230 nan 0.000 0.472 201 H N 0.528 119.548 119.070 -0.083 0.000 2.422 201 H HA -0.138 4.422 4.556 0.006 0.000 0.298 201 H C 2.367 177.631 175.328 -0.106 0.000 1.098 201 H CA 1.478 57.479 56.048 -0.079 0.000 1.315 201 H CB -0.032 29.692 29.762 -0.063 0.000 1.382 201 H HN 0.598 nan 8.280 nan 0.000 0.523 202 S N 0.190 115.877 115.700 -0.021 0.000 2.561 202 S HA 0.002 4.476 4.470 0.007 0.000 0.225 202 S C 1.390 175.901 174.600 -0.150 0.000 0.977 202 S CA 0.419 58.567 58.200 -0.087 0.000 0.926 202 S CB 0.239 63.380 63.200 -0.099 0.000 0.769 202 S HN 0.204 nan 8.310 nan 0.000 0.533 203 K N 0.538 120.811 120.400 -0.211 0.000 2.438 203 K HA 0.310 4.634 4.320 0.007 0.000 0.205 203 K C 0.966 177.501 176.600 -0.107 0.000 1.033 203 K CA 0.433 56.587 56.287 -0.221 0.000 1.089 203 K CB 0.485 32.721 32.500 -0.440 0.000 0.857 203 K HN 0.494 nan 8.250 nan 0.000 0.522 204 G N 1.940 110.705 108.800 -0.059 0.000 2.137 204 G HA2 -0.234 3.730 3.960 0.007 0.000 0.237 204 G HA3 -0.234 3.730 3.960 0.007 0.000 0.237 204 G C 0.016 174.921 174.900 0.008 0.000 1.002 204 G CA -0.105 44.983 45.100 -0.021 0.000 0.702 204 G HN 0.292 nan 8.290 nan 0.000 0.515 205 I N 0.843 121.427 120.570 0.023 0.000 2.410 205 I HA 0.616 4.790 4.170 0.007 0.000 0.286 205 I C 0.664 176.864 176.117 0.138 0.000 1.009 205 I CA -0.721 60.616 61.300 0.063 0.000 1.111 205 I CB 1.736 39.763 38.000 0.046 0.000 1.262 205 I HN 0.257 nan 8.210 nan 0.000 0.443 206 A N 6.299 129.188 122.820 0.115 0.000 2.304 206 A HA 0.730 5.054 4.320 0.007 0.000 0.271 206 A C -0.315 177.375 177.584 0.177 0.000 1.091 206 A CA -0.326 51.802 52.037 0.151 0.000 0.812 206 A CB 0.868 19.907 19.000 0.065 0.000 1.056 206 A HN 0.471 nan 8.150 nan 0.000 0.489 207 V N 1.906 121.949 119.914 0.215 0.000 2.495 207 V HA 0.370 4.494 4.120 0.007 0.000 0.298 207 V C -0.384 175.791 176.094 0.135 0.000 1.031 207 V CA -0.167 62.221 62.300 0.147 0.000 0.871 207 V CB 1.408 33.280 31.823 0.083 0.000 0.988 207 V HN 0.677 nan 8.190 nan 0.000 0.432 208 I N 3.971 124.624 120.570 0.139 0.000 2.339 208 I HA 0.606 4.780 4.170 0.007 0.000 0.290 208 I C 0.519 176.710 176.117 0.123 0.000 0.994 208 I CA -0.506 60.880 61.300 0.142 0.000 1.191 208 I CB 1.693 39.817 38.000 0.206 0.000 1.343 208 I HN 0.681 nan 8.210 nan 0.000 0.458 209 A N 7.351 130.191 122.820 0.033 0.000 2.309 209 A HA 0.525 4.849 4.320 0.007 0.000 0.290 209 A C -0.654 176.929 177.584 -0.002 0.000 1.206 209 A CA -0.217 51.780 52.037 -0.067 0.000 0.850 209 A CB 0.016 18.828 19.000 -0.312 0.000 1.118 209 A HN 0.687 nan 8.150 nan 0.000 0.523 210 Y N 0.371 120.681 120.300 0.017 0.000 2.596 210 Y HA 0.596 5.149 4.550 0.006 0.000 0.326 210 Y C 0.639 176.602 175.900 0.106 0.000 1.167 210 Y CA -0.873 57.263 58.100 0.060 0.000 1.246 210 Y CB 0.631 39.166 38.460 0.126 0.000 1.347 210 Y HN 0.771 nan 8.280 nan 0.000 0.515 211 S N 0.244 116.186 115.700 0.403 0.000 3.614 211 S HA -0.135 4.339 4.470 0.007 0.000 0.360 211 S C -1.799 172.951 174.600 0.249 0.000 1.023 211 S CA 0.649 59.044 58.200 0.324 0.000 1.114 211 S CB -1.558 61.859 63.200 0.361 0.000 0.907 211 S HN 0.851 nan 8.310 nan 0.000 0.470 212 P HA -0.000 nan 4.420 nan 0.000 0.223 212 P C 0.977 178.397 177.300 0.200 0.000 1.151 212 P CA 0.756 63.954 63.100 0.163 0.000 0.787 212 P CB -0.007 31.690 31.700 -0.004 0.000 0.788 213 L N -1.785 119.523 121.223 0.141 0.000 2.607 213 L HA 0.341 4.685 4.340 0.007 0.000 0.228 213 L C 1.530 178.445 176.870 0.076 0.000 1.123 213 L CA 0.578 55.471 54.840 0.088 0.000 0.890 213 L CB -0.691 41.400 42.059 0.053 0.000 1.103 213 L HN 0.081 nan 8.230 nan 0.000 0.468 214 G N -0.698 108.164 108.800 0.103 0.000 2.157 214 G HA2 -0.306 3.658 3.960 0.007 0.000 0.248 214 G HA3 -0.306 3.658 3.960 0.007 0.000 0.248 214 G C 0.516 175.525 174.900 0.182 0.000 0.979 214 G CA 0.099 45.247 45.100 0.080 0.000 0.650 214 G HN 0.233 nan 8.290 nan 0.000 0.529 215 S N -0.360 115.458 115.700 0.198 0.000 3.628 215 S HA -0.177 4.297 4.470 0.007 0.000 0.373 215 S C -0.179 174.523 174.600 0.169 0.000 0.968 215 S CA 1.014 59.351 58.200 0.228 0.000 1.215 215 S CB -0.656 62.753 63.200 0.348 0.000 0.912 215 S HN 0.759 nan 8.310 nan 0.000 0.495 216 P HA -0.153 nan 4.420 nan 0.000 0.215 216 P C 1.271 178.598 177.300 0.044 0.000 1.153 216 P CA 1.864 65.012 63.100 0.080 0.000 0.853 216 P CB -0.195 31.535 31.700 0.050 0.000 0.788 217 D N 0.875 121.275 120.400 -0.001 0.000 2.354 217 D HA -0.185 4.459 4.640 0.007 0.000 0.216 217 D C 0.856 177.095 176.300 -0.102 0.000 0.970 217 D CA 0.346 54.301 54.000 -0.075 0.000 0.905 217 D CB -1.255 39.461 40.800 -0.141 0.000 0.903 217 D HN 0.383 nan 8.370 nan 0.000 0.508 218 R N 0.943 121.439 120.500 -0.007 0.000 2.585 218 R HA 0.073 4.417 4.340 0.007 0.000 0.275 218 R C -1.501 174.775 176.300 -0.040 0.000 1.018 218 R CA -0.787 55.337 56.100 0.039 0.000 1.072 218 R CB -0.450 29.981 30.300 0.218 0.000 0.953 218 R HN -0.012 nan 8.270 nan 0.000 0.419 219 P HA -0.174 nan 4.420 nan 0.000 0.218 219 P C -0.069 177.131 177.300 -0.165 0.000 1.149 219 P CA 1.429 64.349 63.100 -0.299 0.000 0.817 219 P CB 0.031 31.340 31.700 -0.651 0.000 0.785 220 Y N -0.145 120.241 120.300 0.144 0.000 2.625 220 Y HA 0.516 5.070 4.550 0.007 0.000 0.285 220 Y C 1.291 177.276 175.900 0.142 0.000 1.168 220 Y CA -1.717 56.465 58.100 0.137 0.000 1.250 220 Y CB -1.150 37.400 38.460 0.151 0.000 1.130 220 Y HN -0.090 nan 8.280 nan 0.000 0.526 221 A N 1.345 124.300 122.820 0.225 0.000 2.511 221 A HA 0.307 4.631 4.320 0.007 0.000 0.242 221 A C 0.430 178.112 177.584 0.163 0.000 1.069 221 A CA -0.100 52.056 52.037 0.198 0.000 0.763 221 A CB 0.232 19.320 19.000 0.146 0.000 1.001 221 A HN 0.300 nan 8.150 nan 0.000 0.498 222 K N 2.550 123.040 120.400 0.150 0.000 2.318 222 K HA 0.361 4.685 4.320 0.007 0.000 0.249 222 K C -2.129 174.504 176.600 0.056 0.000 0.942 222 K CA -1.794 54.553 56.287 0.100 0.000 0.808 222 K CB 1.793 34.353 32.500 0.100 0.000 1.189 222 K HN 0.266 nan 8.250 nan 0.000 0.428 223 P HA -0.257 nan 4.420 nan 0.000 0.217 223 P C 0.868 178.152 177.300 -0.027 0.000 1.148 223 P CA 1.392 64.494 63.100 0.003 0.000 0.828 223 P CB 0.217 31.919 31.700 0.005 0.000 0.783 224 E N -0.964 119.221 120.200 -0.024 0.000 2.358 224 E HA -0.066 4.288 4.350 0.007 0.000 0.195 224 E C -0.017 176.502 176.600 -0.135 0.000 1.010 224 E CA 0.249 56.612 56.400 -0.061 0.000 0.856 224 E CB -0.550 29.130 29.700 -0.032 0.000 0.795 224 E HN 0.195 nan 8.360 nan 0.000 0.504 225 D N 3.232 123.560 120.400 -0.120 0.000 2.414 225 D HA 0.131 4.775 4.640 0.007 0.000 0.242 225 D C -2.150 173.848 176.300 -0.504 0.000 1.129 225 D CA -1.684 52.143 54.000 -0.288 0.000 0.885 225 D CB 0.668 41.448 40.800 -0.033 0.000 1.198 225 D HN 0.061 nan 8.370 nan 0.000 0.437 226 P HA 0.013 nan 4.420 nan 0.000 0.267 226 P C -0.595 176.434 177.300 -0.452 0.000 1.200 226 P CA -0.135 62.468 63.100 -0.828 0.000 0.772 226 P CB 0.545 31.412 31.700 -1.389 0.000 0.855 227 V N 4.297 124.144 119.914 -0.112 0.000 2.304 227 V HA 0.026 4.150 4.120 0.007 0.000 0.278 227 V C 1.433 177.594 176.094 0.111 0.000 1.018 227 V CA -0.256 62.047 62.300 0.004 0.000 0.814 227 V CB 1.249 33.065 31.823 -0.011 0.000 1.021 227 V HN 0.362 nan 8.190 nan 0.000 0.440 228 V N 5.132 125.092 119.914 0.076 0.000 2.343 228 V HA -0.236 3.888 4.120 0.007 0.000 0.247 228 V C 2.163 178.225 176.094 -0.054 0.000 1.051 228 V CA 2.038 64.315 62.300 -0.038 0.000 1.036 228 V CB -0.439 31.323 31.823 -0.101 0.000 0.654 228 V HN 0.768 nan 8.190 nan 0.000 0.451 229 L N -0.310 120.903 121.223 -0.016 0.000 2.079 229 L HA -0.131 4.213 4.340 0.007 0.000 0.210 229 L C 2.210 179.065 176.870 -0.025 0.000 1.081 229 L CA 1.262 56.089 54.840 -0.021 0.000 0.752 229 L CB -0.519 41.534 42.059 -0.010 0.000 0.896 229 L HN 0.336 nan 8.230 nan 0.000 0.433 230 E N 0.312 120.505 120.200 -0.012 0.000 2.437 230 E HA 0.186 4.540 4.350 0.007 0.000 0.189 230 E C 0.448 177.043 176.600 -0.009 0.000 1.054 230 E CA -0.055 56.341 56.400 -0.008 0.000 0.874 230 E CB 0.066 29.766 29.700 0.000 0.000 1.011 230 E HN 0.446 nan 8.360 nan 0.000 0.474 231 I N 2.675 123.223 120.570 -0.038 0.000 2.662 231 I HA -0.056 4.117 4.170 0.007 0.000 0.285 231 I C -1.264 174.827 176.117 -0.043 0.000 1.161 231 I CA -1.121 60.148 61.300 -0.052 0.000 1.415 231 I CB 0.528 38.417 38.000 -0.185 0.000 1.385 231 I HN -0.171 nan 8.210 nan 0.000 0.552 232 P HA -0.186 nan 4.420 nan 0.000 0.216 232 P C 1.493 178.778 177.300 -0.026 0.000 1.153 232 P CA 1.006 64.095 63.100 -0.018 0.000 0.848 232 P CB 0.181 31.877 31.700 -0.007 0.000 0.787 233 K N 0.064 120.444 120.400 -0.034 0.000 2.152 233 K HA -0.122 4.202 4.320 0.007 0.000 0.206 233 K C 1.850 178.426 176.600 -0.040 0.000 1.048 233 K CA 1.402 57.667 56.287 -0.037 0.000 0.933 233 K CB -1.150 31.321 32.500 -0.048 0.000 0.721 233 K HN -0.023 nan 8.250 nan 0.000 0.447 234 I N 1.283 121.816 120.570 -0.061 0.000 2.252 234 I HA -0.242 3.932 4.170 0.007 0.000 0.245 234 I C 1.861 177.964 176.117 -0.023 0.000 1.102 234 I CA 1.419 62.687 61.300 -0.053 0.000 1.385 234 I CB -0.974 36.977 38.000 -0.081 0.000 1.064 234 I HN 0.246 nan 8.210 nan 0.000 0.414 235 K N 0.921 121.306 120.400 -0.025 0.000 2.044 235 K HA -0.210 4.114 4.320 0.007 0.000 0.210 235 K C 1.891 178.486 176.600 -0.010 0.000 1.049 235 K CA 1.535 57.812 56.287 -0.017 0.000 0.927 235 K CB -0.242 32.248 32.500 -0.017 0.000 0.713 235 K HN 0.489 nan 8.250 nan 0.000 0.443 236 E N 0.965 121.161 120.200 -0.008 0.000 2.038 236 E HA -0.189 4.165 4.350 0.007 0.000 0.195 236 E C 2.226 178.834 176.600 0.014 0.000 1.000 236 E CA 1.232 57.630 56.400 -0.003 0.000 0.803 236 E CB -0.340 29.357 29.700 -0.005 0.000 0.750 236 E HN 0.345 nan 8.360 nan 0.000 0.448 237 I N 1.511 122.104 120.570 0.038 0.000 2.252 237 I HA -0.234 3.940 4.170 0.007 0.000 0.245 237 I C 2.717 178.919 176.117 0.142 0.000 1.102 237 I CA 0.868 62.236 61.300 0.114 0.000 1.385 237 I CB -0.481 37.593 38.000 0.123 0.000 1.064 237 I HN 0.049 nan 8.210 nan 0.000 0.414 238 A N 1.151 124.004 122.820 0.055 0.000 1.865 238 A HA -0.232 4.092 4.320 0.007 0.000 0.217 238 A C 2.600 180.175 177.584 -0.015 0.000 1.191 238 A CA 2.195 54.233 52.037 0.002 0.000 0.623 238 A CB -1.020 17.967 19.000 -0.022 0.000 0.826 238 A HN 0.430 nan 8.150 nan 0.000 0.444 239 A N -0.316 122.495 122.820 -0.015 0.000 1.892 239 A HA -0.240 4.084 4.320 0.007 0.000 0.218 239 A C 2.178 179.736 177.584 -0.043 0.000 1.188 239 A CA 2.224 54.243 52.037 -0.029 0.000 0.631 239 A CB -0.565 18.421 19.000 -0.024 0.000 0.822 239 A HN 0.555 nan 8.150 nan 0.000 0.447 240 K N -1.112 119.260 120.400 -0.048 0.000 2.044 240 K HA -0.227 4.097 4.320 0.007 0.000 0.210 240 K C 1.514 178.001 176.600 -0.188 0.000 1.049 240 K CA 1.789 58.002 56.287 -0.124 0.000 0.927 240 K CB -0.342 32.063 32.500 -0.158 0.000 0.713 240 K HN 0.689 nan 8.250 nan 0.000 0.443 241 H N 0.514 119.533 119.070 -0.086 0.000 2.539 241 H HA 0.099 4.658 4.556 0.006 0.000 0.267 241 H C -0.069 175.130 175.328 -0.215 0.000 0.982 241 H CA 0.408 56.369 56.048 -0.145 0.000 1.146 241 H CB 0.341 29.964 29.762 -0.232 0.000 1.382 241 H HN 0.192 nan 8.280 nan 0.000 0.577 242 K N 1.196 121.552 120.400 -0.073 0.000 3.148 242 K HA -0.167 4.157 4.320 0.007 0.000 0.267 242 K C -0.112 176.395 176.600 -0.154 0.000 0.996 242 K CA 0.553 56.786 56.287 -0.090 0.000 0.737 242 K CB -0.572 31.890 32.500 -0.064 0.000 1.308 242 K HN 0.204 nan 8.250 nan 0.000 0.470 243 K N 0.132 120.404 120.400 -0.213 0.000 2.346 243 K HA 0.382 4.706 4.320 0.007 0.000 0.238 243 K C 0.543 177.054 176.600 -0.148 0.000 1.039 243 K CA -0.462 55.659 56.287 -0.277 0.000 0.861 243 K CB 1.564 33.679 32.500 -0.641 0.000 1.278 243 K HN 0.227 nan 8.250 nan 0.000 0.460 244 T N -2.312 112.178 114.554 -0.106 0.000 2.874 244 T HA 0.329 4.683 4.350 0.007 0.000 0.281 244 T C 1.856 176.532 174.700 -0.040 0.000 0.994 244 T CA -0.626 61.443 62.100 -0.052 0.000 1.015 244 T CB 0.424 69.278 68.868 -0.024 0.000 1.028 244 T HN 0.475 nan 8.240 nan 0.000 0.523 245 I N 1.178 121.732 120.570 -0.027 0.000 2.151 245 I HA -0.230 3.944 4.170 0.007 0.000 0.243 245 I C 3.029 179.142 176.117 -0.007 0.000 1.080 245 I CA 1.882 63.171 61.300 -0.019 0.000 1.339 245 I CB -0.944 37.041 38.000 -0.024 0.000 1.039 245 I HN 0.888 nan 8.210 nan 0.000 0.409 246 A N 0.264 123.076 122.820 -0.015 0.000 1.908 246 A HA -0.274 4.050 4.320 0.007 0.000 0.218 246 A C 2.249 179.854 177.584 0.036 0.000 1.181 246 A CA 1.734 53.769 52.037 -0.003 0.000 0.627 246 A CB -0.656 18.315 19.000 -0.048 0.000 0.818 246 A HN 0.523 nan 8.150 nan 0.000 0.445 247 Q N -0.592 119.229 119.800 0.034 0.000 2.084 247 Q HA -0.120 4.224 4.340 0.007 0.000 0.202 247 Q C 2.152 178.266 176.000 0.189 0.000 0.978 247 Q CA 1.634 57.488 55.803 0.085 0.000 0.844 247 Q CB -0.402 28.352 28.738 0.027 0.000 0.898 247 Q HN 0.505 nan 8.270 nan 0.000 0.426 248 V N 1.219 121.225 119.914 0.153 0.000 2.295 248 V HA -0.255 3.869 4.120 0.007 0.000 0.246 248 V C 2.199 178.383 176.094 0.150 0.000 1.049 248 V CA 1.537 63.953 62.300 0.195 0.000 1.024 248 V CB -0.504 31.380 31.823 0.103 0.000 0.648 248 V HN 0.338 nan 8.190 nan 0.000 0.447 249 L N -0.838 120.450 121.223 0.109 0.000 2.127 249 L HA -0.197 4.147 4.340 0.007 0.000 0.211 249 L C 2.247 179.286 176.870 0.280 0.000 1.089 249 L CA 1.590 56.521 54.840 0.152 0.000 0.757 249 L CB -0.433 41.693 42.059 0.112 0.000 0.899 249 L HN 0.295 nan 8.230 nan 0.000 0.434 250 I N -1.092 119.591 120.570 0.189 0.000 2.400 250 I HA -0.181 3.993 4.170 0.007 0.000 0.248 250 I C 2.705 178.875 176.117 0.089 0.000 1.109 250 I CA 0.463 61.856 61.300 0.155 0.000 1.425 250 I CB -0.108 37.920 38.000 0.047 0.000 1.094 250 I HN 0.122 nan 8.210 nan 0.000 0.425 251 R N 1.280 121.787 120.500 0.011 0.000 2.096 251 R HA -0.239 4.105 4.340 0.007 0.000 0.235 251 R C 2.192 178.428 176.300 -0.106 0.000 1.127 251 R CA 1.646 57.640 56.100 -0.177 0.000 0.968 251 R CB -1.103 28.968 30.300 -0.382 0.000 0.861 251 R HN 0.298 nan 8.270 nan 0.000 0.440 252 F N 0.721 120.595 119.950 -0.127 0.000 2.115 252 F HA -0.306 4.224 4.527 0.006 0.000 0.300 252 F C 1.639 177.295 175.800 -0.240 0.000 1.092 252 F CA 2.517 60.403 58.000 -0.190 0.000 1.245 252 F CB -0.644 38.229 39.000 -0.212 0.000 0.995 252 F HN 0.252 nan 8.300 nan 0.000 0.481 253 H N -1.073 117.833 119.070 -0.274 0.000 2.326 253 H HA -0.077 4.483 4.556 0.006 0.000 0.301 253 H C 2.397 177.587 175.328 -0.230 0.000 1.081 253 H CA 1.826 57.693 56.048 -0.302 0.000 1.334 253 H CB -0.770 28.921 29.762 -0.118 0.000 1.385 253 H HN 0.189 nan 8.280 nan 0.000 0.504 254 V N 0.604 120.472 119.914 -0.078 0.000 2.332 254 V HA -0.285 3.839 4.120 0.007 0.000 0.248 254 V C 2.298 178.308 176.094 -0.140 0.000 1.055 254 V CA 2.112 64.347 62.300 -0.108 0.000 1.038 254 V CB -0.447 31.242 31.823 -0.223 0.000 0.651 254 V HN 0.451 nan 8.190 nan 0.000 0.450 255 Q N -0.342 119.334 119.800 -0.206 0.000 2.297 255 Q HA -0.084 4.260 4.340 0.007 0.000 0.204 255 Q C 2.059 177.953 176.000 -0.177 0.000 0.962 255 Q CA 0.932 56.617 55.803 -0.197 0.000 0.879 255 Q CB 0.078 28.686 28.738 -0.217 0.000 0.947 255 Q HN 0.551 nan 8.270 nan 0.000 0.462 256 R N 0.322 120.690 120.500 -0.220 0.000 2.320 256 R HA 0.118 4.462 4.340 0.007 0.000 0.211 256 R C -0.130 176.140 176.300 -0.050 0.000 0.931 256 R CA 0.173 56.170 56.100 -0.171 0.000 1.071 256 R CB 0.210 30.333 30.300 -0.295 0.000 1.025 256 R HN 0.250 nan 8.270 nan 0.000 0.495 257 N N -0.097 118.564 118.700 -0.066 0.000 2.725 257 N HA -0.155 4.589 4.740 0.007 0.000 0.249 257 N C -1.089 174.434 175.510 0.022 0.000 1.103 257 N CA 0.839 53.861 53.050 -0.048 0.000 0.707 257 N CB -1.063 37.359 38.487 -0.108 0.000 1.043 257 N HN 0.001 nan 8.380 nan 0.000 0.553 258 V N 0.681 120.620 119.914 0.041 0.000 2.370 258 V HA 0.595 4.718 4.120 0.007 0.000 0.283 258 V C 0.851 176.984 176.094 0.065 0.000 1.023 258 V CA -0.773 61.581 62.300 0.090 0.000 0.857 258 V CB 1.568 33.434 31.823 0.071 0.000 0.985 258 V HN 0.359 nan 8.190 nan 0.000 0.443 259 A N 4.828 127.689 122.820 0.069 0.000 2.483 259 A HA 0.540 4.864 4.320 0.007 0.000 0.238 259 A C -0.161 177.424 177.584 0.001 0.000 1.070 259 A CA 0.155 52.222 52.037 0.049 0.000 0.770 259 A CB 0.744 19.802 19.000 0.095 0.000 1.008 259 A HN 1.001 nan 8.150 nan 0.000 0.497 260 V N 2.851 122.730 119.914 -0.058 0.000 2.876 260 V HA 0.705 4.828 4.120 0.007 0.000 0.312 260 V C -0.600 175.425 176.094 -0.113 0.000 1.085 260 V CA -0.556 61.674 62.300 -0.117 0.000 0.945 260 V CB 1.928 33.661 31.823 -0.150 0.000 1.017 260 V HN 0.948 nan 8.190 nan 0.000 0.428 261 I N 3.329 123.869 120.570 -0.050 0.000 2.925 261 I HA 0.525 4.699 4.170 0.007 0.000 0.296 261 I C -2.619 173.545 176.117 0.079 0.000 1.413 261 I CA -1.781 59.511 61.300 -0.013 0.000 0.932 261 I CB 1.271 39.271 38.000 -0.000 0.000 1.873 261 I HN 0.377 nan 8.210 nan 0.000 0.619 262 P HA -0.033 nan 4.420 nan 0.000 0.265 262 P C -0.562 176.814 177.300 0.127 0.000 1.193 262 P CA 0.182 63.345 63.100 0.104 0.000 0.765 262 P CB 1.091 32.846 31.700 0.093 0.000 0.823 263 K N 2.312 122.785 120.400 0.122 0.000 2.172 263 K HA 0.424 4.748 4.320 0.007 0.000 0.276 263 K C -0.799 175.849 176.600 0.080 0.000 1.013 263 K CA -0.312 56.037 56.287 0.103 0.000 0.913 263 K CB 0.757 33.314 32.500 0.096 0.000 1.055 263 K HN 0.483 nan 8.250 nan 0.000 0.461 264 S N 2.405 118.146 115.700 0.067 0.000 2.535 264 S HA 0.321 4.795 4.470 0.007 0.000 0.272 264 S C -0.346 174.276 174.600 0.037 0.000 1.149 264 S CA -0.581 57.666 58.200 0.077 0.000 0.888 264 S CB 1.198 64.480 63.200 0.135 0.000 1.110 264 S HN 0.441 nan 8.310 nan 0.000 0.463 265 V N 1.071 121.003 119.914 0.029 0.000 3.276 265 V HA 0.490 4.614 4.120 0.007 0.000 0.319 265 V C 0.199 176.287 176.094 -0.010 0.000 1.427 265 V CA -0.050 62.250 62.300 -0.001 0.000 1.102 265 V CB 0.125 31.936 31.823 -0.020 0.000 1.020 265 V HN 0.680 nan 8.190 nan 0.000 0.456 266 T N 2.111 116.666 114.554 0.002 0.000 2.749 266 T HA 0.456 4.810 4.350 0.007 0.000 0.287 266 T C 0.767 175.434 174.700 -0.056 0.000 0.970 266 T CA -0.060 61.992 62.100 -0.079 0.000 0.980 266 T CB 1.869 70.595 68.868 -0.235 0.000 0.924 266 T HN 0.265 nan 8.240 nan 0.000 0.456 267 L N 4.545 125.736 121.223 -0.053 0.000 2.013 267 L HA -0.184 4.160 4.340 0.007 0.000 0.212 267 L C 2.592 179.468 176.870 0.009 0.000 1.073 267 L CA 2.404 57.236 54.840 -0.014 0.000 0.753 267 L CB -0.754 41.297 42.059 -0.014 0.000 0.890 267 L HN 0.779 nan 8.230 nan 0.000 0.432 268 S N -2.204 113.471 115.700 -0.041 0.000 2.382 268 S HA -0.249 4.225 4.470 0.007 0.000 0.228 268 S C 1.931 176.607 174.600 0.126 0.000 1.027 268 S CA 1.424 59.631 58.200 0.011 0.000 0.991 268 S CB -1.168 62.014 63.200 -0.031 0.000 0.823 268 S HN 0.711 nan 8.310 nan 0.000 0.469 269 H N 1.062 120.160 119.070 0.046 0.000 2.395 269 H HA 0.160 4.719 4.556 0.006 0.000 0.299 269 H C 2.085 177.470 175.328 0.094 0.000 1.070 269 H CA 1.277 57.361 56.048 0.059 0.000 1.356 269 H CB -0.160 29.629 29.762 0.045 0.000 1.401 269 H HN 0.349 nan 8.280 nan 0.000 0.524 270 I N 1.121 121.817 120.570 0.210 0.000 2.226 270 I HA -0.260 3.914 4.170 0.007 0.000 0.245 270 I C 2.087 178.385 176.117 0.301 0.000 1.100 270 I CA 1.378 62.793 61.300 0.191 0.000 1.374 270 I CB -0.198 37.826 38.000 0.041 0.000 1.057 270 I HN 0.222 nan 8.210 nan 0.000 0.413 271 K N 0.654 121.182 120.400 0.214 0.000 2.057 271 K HA -0.230 4.094 4.320 0.007 0.000 0.206 271 K C 2.074 178.778 176.600 0.173 0.000 1.050 271 K CA 1.619 58.028 56.287 0.203 0.000 0.935 271 K CB -0.239 32.341 32.500 0.133 0.000 0.715 271 K HN 0.384 nan 8.250 nan 0.000 0.439 272 E N 1.333 121.626 120.200 0.154 0.000 2.077 272 E HA -0.202 4.152 4.350 0.007 0.000 0.193 272 E C 1.526 178.187 176.600 0.101 0.000 0.989 272 E CA 1.144 57.614 56.400 0.116 0.000 0.800 272 E CB 0.032 29.802 29.700 0.117 0.000 0.746 272 E HN 0.180 nan 8.360 nan 0.000 0.452 273 N N 0.708 119.489 118.700 0.136 0.000 2.289 273 N HA -0.151 4.593 4.740 0.007 0.000 0.184 273 N C 1.696 177.213 175.510 0.011 0.000 1.016 273 N CA 0.943 54.054 53.050 0.101 0.000 0.872 273 N CB -0.162 38.425 38.487 0.167 0.000 0.973 273 N HN 0.357 nan 8.380 nan 0.000 0.433 274 I N 0.601 121.162 120.570 -0.015 0.000 3.728 274 I HA -0.024 4.150 4.170 0.007 0.000 0.307 274 I C 0.097 176.212 176.117 -0.003 0.000 1.276 274 I CA 0.179 61.394 61.300 -0.142 0.000 1.285 274 I CB 0.147 37.946 38.000 -0.334 0.000 1.038 274 I HN -0.022 nan 8.210 nan 0.000 0.445 275 Q N 0.889 120.710 119.800 0.035 0.000 3.254 275 Q HA 0.085 4.429 4.340 0.007 0.000 0.315 275 Q C 0.687 176.735 176.000 0.079 0.000 1.405 275 Q CA -0.091 55.757 55.803 0.075 0.000 0.966 275 Q CB 0.201 28.984 28.738 0.075 0.000 1.706 275 Q HN 0.452 nan 8.270 nan 0.000 0.525 276 V N -3.827 116.048 119.914 -0.066 0.000 3.252 276 V HA 0.249 4.373 4.120 0.007 0.000 0.320 276 V C 0.255 176.031 176.094 -0.530 0.000 1.459 276 V CA -0.133 62.048 62.300 -0.199 0.000 1.095 276 V CB -0.363 31.247 31.823 -0.355 0.000 0.997 276 V HN 0.289 nan 8.190 nan 0.000 0.469 277 F N 2.310 122.260 119.950 0.001 0.000 2.647 277 F HA 0.415 4.945 4.527 0.005 0.000 0.300 277 F C 1.160 176.963 175.800 0.006 0.000 1.106 277 F CA -0.303 57.669 58.000 -0.047 0.000 1.313 277 F CB 0.496 39.466 39.000 -0.051 0.000 1.007 277 F HN 0.390 nan 8.300 nan 0.000 0.536 278 D N -0.293 120.225 120.400 0.197 0.000 2.535 278 D HA 0.135 4.779 4.640 0.007 0.000 0.229 278 D C -0.082 176.398 176.300 0.300 0.000 1.238 278 D CA -0.095 54.031 54.000 0.210 0.000 0.824 278 D CB -0.434 40.480 40.800 0.190 0.000 1.045 278 D HN 0.149 nan 8.370 nan 0.000 0.500 279 F N -1.208 118.735 119.950 -0.011 0.000 2.693 279 F HA 0.621 5.151 4.527 0.005 0.000 0.309 279 F C -1.935 173.822 175.800 -0.073 0.000 1.129 279 F CA -1.019 56.968 58.000 -0.021 0.000 0.948 279 F CB 1.100 40.082 39.000 -0.031 0.000 1.315 279 F HN -0.254 nan 8.300 nan 0.000 0.447 280 Q N 2.798 122.543 119.800 -0.093 0.000 2.337 280 Q HA 0.576 4.920 4.340 0.007 0.000 0.270 280 Q C -1.308 174.631 176.000 -0.102 0.000 1.043 280 Q CA -0.969 54.710 55.803 -0.207 0.000 0.794 280 Q CB 3.132 31.832 28.738 -0.064 0.000 1.281 280 Q HN 0.717 nan 8.270 nan 0.000 0.446 281 L N 2.147 123.244 121.223 -0.210 0.000 2.416 281 L HA 0.186 4.529 4.340 0.007 0.000 0.272 281 L C 0.776 177.685 176.870 0.065 0.000 1.161 281 L CA -0.211 54.605 54.840 -0.041 0.000 0.845 281 L CB 0.624 42.651 42.059 -0.054 0.000 1.119 281 L HN 0.721 nan 8.230 nan 0.000 0.464 282 S N 1.639 117.433 115.700 0.157 0.000 2.596 282 S HA 0.055 4.529 4.470 0.007 0.000 0.260 282 S C 0.947 175.581 174.600 0.058 0.000 1.336 282 S CA -0.708 57.549 58.200 0.096 0.000 0.993 282 S CB 1.018 64.275 63.200 0.094 0.000 0.923 282 S HN 0.579 nan 8.310 nan 0.000 0.567 283 E N 1.304 121.526 120.200 0.037 0.000 2.118 283 E HA -0.146 4.208 4.350 0.007 0.000 0.195 283 E C 1.890 178.509 176.600 0.031 0.000 0.992 283 E CA 1.568 57.984 56.400 0.026 0.000 0.804 283 E CB -0.469 29.240 29.700 0.015 0.000 0.741 283 E HN 0.784 nan 8.360 nan 0.000 0.458 284 E N 0.917 121.137 120.200 0.033 0.000 2.047 284 E HA -0.133 4.221 4.350 0.007 0.000 0.191 284 E C 1.782 178.404 176.600 0.036 0.000 0.987 284 E CA 1.097 57.514 56.400 0.029 0.000 0.799 284 E CB -0.220 29.495 29.700 0.025 0.000 0.752 284 E HN 0.194 nan 8.360 nan 0.000 0.449 285 D N -0.027 120.407 120.400 0.057 0.000 2.104 285 D HA -0.162 4.482 4.640 0.007 0.000 0.194 285 D C 1.817 178.149 176.300 0.054 0.000 0.994 285 D CA 1.042 55.081 54.000 0.065 0.000 0.830 285 D CB -0.132 40.741 40.800 0.121 0.000 0.959 285 D HN 0.129 nan 8.370 nan 0.000 0.452 286 M N 0.630 120.272 119.600 0.070 0.000 2.086 286 M HA -0.074 4.410 4.480 0.007 0.000 0.261 286 M C 2.391 178.742 176.300 0.085 0.000 1.067 286 M CA 0.869 56.232 55.300 0.105 0.000 1.116 286 M CB -1.179 31.470 32.600 0.082 0.000 1.348 286 M HN -0.035 nan 8.290 nan 0.000 0.407 287 A N 0.154 123.003 122.820 0.048 0.000 1.940 287 A HA -0.025 4.299 4.320 0.007 0.000 0.219 287 A C 2.411 180.002 177.584 0.011 0.000 1.176 287 A CA 2.151 54.207 52.037 0.031 0.000 0.631 287 A CB -0.858 18.155 19.000 0.021 0.000 0.814 287 A HN 0.499 nan 8.150 nan 0.000 0.446 288 A N -0.247 122.573 122.820 0.001 0.000 1.930 288 A HA 0.000 4.324 4.320 0.007 0.000 0.217 288 A C 2.090 179.633 177.584 -0.069 0.000 1.175 288 A CA 1.355 53.379 52.037 -0.022 0.000 0.627 288 A CB -0.519 18.471 19.000 -0.016 0.000 0.815 288 A HN 0.500 nan 8.150 nan 0.000 0.443 289 I N -0.469 120.035 120.570 -0.111 0.000 2.252 289 I HA -0.230 3.944 4.170 0.007 0.000 0.245 289 I C 2.256 178.213 176.117 -0.268 0.000 1.102 289 I CA 1.035 62.160 61.300 -0.291 0.000 1.385 289 I CB -0.313 37.377 38.000 -0.518 0.000 1.064 289 I HN 0.259 nan 8.210 nan 0.000 0.414 290 L N -0.019 121.151 121.223 -0.088 0.000 2.191 290 L HA -0.177 4.167 4.340 0.007 0.000 0.212 290 L C 2.573 179.442 176.870 -0.002 0.000 1.103 290 L CA 0.915 55.761 54.840 0.009 0.000 0.769 290 L CB -0.452 41.661 42.059 0.090 0.000 0.908 290 L HN 0.174 nan 8.230 nan 0.000 0.438 291 S N 0.031 115.723 115.700 -0.013 0.000 2.419 291 S HA -0.096 4.378 4.470 0.007 0.000 0.233 291 S C 1.832 176.444 174.600 0.020 0.000 1.016 291 S CA 0.972 59.175 58.200 0.006 0.000 0.974 291 S CB -0.220 62.980 63.200 0.001 0.000 0.786 291 S HN 0.354 nan 8.310 nan 0.000 0.492 292 L N 1.281 122.500 121.223 -0.007 0.000 2.465 292 L HA 0.026 4.370 4.340 0.007 0.000 0.224 292 L C 0.877 177.846 176.870 0.165 0.000 1.145 292 L CA -0.040 54.831 54.840 0.053 0.000 0.834 292 L CB -0.803 41.214 42.059 -0.069 0.000 0.944 292 L HN 0.206 nan 8.230 nan 0.000 0.451 293 N N 1.508 120.280 118.700 0.120 0.000 2.412 293 N HA -0.062 4.682 4.740 0.007 0.000 0.258 293 N C 0.707 176.333 175.510 0.193 0.000 1.236 293 N CA 0.289 53.448 53.050 0.181 0.000 0.882 293 N CB 0.480 39.037 38.487 0.116 0.000 1.066 293 N HN 0.165 nan 8.380 nan 0.000 0.465 294 R N 1.631 122.279 120.500 0.246 0.000 2.565 294 R HA 0.305 4.649 4.340 0.007 0.000 0.347 294 R C -0.337 176.080 176.300 0.196 0.000 1.010 294 R CA -0.613 55.592 56.100 0.174 0.000 1.126 294 R CB -0.279 30.077 30.300 0.093 0.000 1.331 294 R HN 0.436 nan 8.270 nan 0.000 0.552 295 N N 0.638 119.456 118.700 0.197 0.000 2.735 295 N HA -0.205 4.539 4.740 0.007 0.000 0.248 295 N C -1.352 174.271 175.510 0.188 0.000 1.083 295 N CA 1.135 54.276 53.050 0.152 0.000 0.703 295 N CB -1.123 37.434 38.487 0.118 0.000 1.005 295 N HN 0.493 nan 8.380 nan 0.000 0.550 296 W N 1.513 122.872 121.300 0.097 0.000 2.361 296 W HA 0.391 5.054 4.660 0.006 0.000 0.309 296 W C 0.201 176.818 176.519 0.163 0.000 1.122 296 W CA -0.554 56.849 57.345 0.097 0.000 1.208 296 W CB 0.628 30.123 29.460 0.059 0.000 1.246 296 W HN -0.042 nan 8.180 nan 0.000 0.490 297 R N 4.454 124.397 120.500 -0.930 0.000 2.514 297 R HA 0.594 4.937 4.340 0.007 0.000 0.301 297 R C 0.547 176.169 176.300 -1.131 0.000 0.962 297 R CA -0.217 55.436 56.100 -0.745 0.000 0.882 297 R CB 1.780 31.869 30.300 -0.352 0.000 1.143 297 R HN 0.620 nan 8.270 nan 0.000 0.452 298 A N 1.702 124.109 122.820 -0.689 0.000 2.044 298 A HA 0.116 4.440 4.320 0.007 0.000 0.213 298 A C 0.169 177.884 177.584 0.219 0.000 1.169 298 A CA 0.355 52.227 52.037 -0.276 0.000 0.724 298 A CB 0.318 19.311 19.000 -0.012 0.000 0.840 298 A HN 0.664 nan 8.150 nan 0.000 0.463 299 C N -0.844 118.612 119.300 0.260 0.000 2.417 299 C HA 0.837 5.301 4.460 0.007 0.000 0.324 299 C C 0.559 175.651 174.990 0.169 0.000 1.240 299 C CA -0.251 58.933 59.018 0.278 0.000 1.632 299 C CB 0.344 28.306 27.740 0.370 0.000 2.241 299 C HN 0.996 nan 8.230 nan 0.000 0.499 300 G N 1.269 109.954 108.800 -0.192 0.000 2.361 300 G HA2 0.279 4.243 3.960 0.007 0.000 0.305 300 G HA3 0.279 4.243 3.960 0.007 0.000 0.305 300 G C -1.743 172.505 174.900 -1.086 0.000 1.367 300 G CA -0.950 43.801 45.100 -0.581 0.000 0.951 300 G HN 0.681 nan 8.290 nan 0.000 0.615 301 L N 1.900 122.326 121.223 -1.327 0.000 2.352 301 L HA 0.332 4.676 4.340 0.007 0.000 0.272 301 L C 0.889 177.563 176.870 -0.327 0.000 1.109 301 L CA -0.606 53.739 54.840 -0.825 0.000 0.952 301 L CB 0.006 41.437 42.059 -1.047 0.000 1.314 301 L HN 0.524 nan 8.230 nan 0.000 0.427 302 F N 0.710 120.757 119.950 0.160 0.000 2.407 302 F HA -0.134 4.397 4.527 0.006 0.000 0.299 302 F C 2.198 178.110 175.800 0.186 0.000 1.097 302 F CA 0.862 59.035 58.000 0.289 0.000 1.422 302 F CB -0.618 38.516 39.000 0.224 0.000 1.067 302 F HN 0.349 nan 8.300 nan 0.000 0.539 303 V N -2.336 117.718 119.914 0.234 0.000 2.626 303 V HA -0.161 3.963 4.120 0.007 0.000 0.252 303 V C 1.731 177.892 176.094 0.110 0.000 1.067 303 V CA 1.856 64.237 62.300 0.135 0.000 1.081 303 V CB -1.922 29.951 31.823 0.082 0.000 0.686 303 V HN 0.441 nan 8.190 nan 0.000 0.468 304 T N -1.307 113.345 114.554 0.162 0.000 3.244 304 T HA 0.143 4.497 4.350 0.007 0.000 0.254 304 T C 1.616 176.424 174.700 0.180 0.000 1.024 304 T CA 0.519 62.725 62.100 0.177 0.000 0.920 304 T CB -0.177 68.826 68.868 0.226 0.000 1.042 304 T HN 0.717 nan 8.240 nan 0.000 0.572 305 S N 1.555 117.190 115.700 -0.109 0.000 2.440 305 S HA -0.142 4.332 4.470 0.007 0.000 0.238 305 S C 1.240 175.491 174.600 -0.582 0.000 1.010 305 S CA 0.830 58.279 58.200 -1.252 0.000 0.972 305 S CB -0.332 62.222 63.200 -1.076 0.000 0.774 305 S HN 0.522 nan 8.310 nan 0.000 0.501 306 D N 1.025 121.322 120.400 -0.171 0.000 2.349 306 D HA 0.159 4.803 4.640 0.007 0.000 0.214 306 D C 0.252 176.559 176.300 0.012 0.000 1.063 306 D CA 0.240 54.209 54.000 -0.052 0.000 0.847 306 D CB 0.082 40.854 40.800 -0.048 0.000 0.933 306 D HN 0.469 nan 8.370 nan 0.000 0.513 307 E N 0.910 121.141 120.200 0.052 0.000 2.349 307 E HA 0.097 4.451 4.350 0.007 0.000 0.262 307 E C 1.056 177.715 176.600 0.097 0.000 1.088 307 E CA -0.172 56.271 56.400 0.071 0.000 0.899 307 E CB 1.477 31.229 29.700 0.087 0.000 1.044 307 E HN 0.072 nan 8.360 nan 0.000 0.420 308 E N 0.872 121.104 120.200 0.053 0.000 2.049 308 E HA -0.175 4.178 4.350 0.007 0.000 0.198 308 E C 0.079 176.704 176.600 0.041 0.000 1.007 308 E CA 1.043 57.463 56.400 0.033 0.000 0.809 308 E CB 0.166 29.863 29.700 -0.005 0.000 0.749 308 E HN 0.377 nan 8.360 nan 0.000 0.450 309 D N 0.012 120.423 120.400 0.018 0.000 2.982 309 D HA -0.012 4.632 4.640 0.007 0.000 0.238 309 D C -1.075 175.147 176.300 -0.130 0.000 1.168 309 D CA 0.122 54.089 54.000 -0.056 0.000 0.947 309 D CB -0.482 40.268 40.800 -0.083 0.000 1.147 309 D HN 0.010 nan 8.370 nan 0.000 0.450 310 F N 2.072 121.912 119.950 -0.184 0.000 2.334 310 F HA 0.264 4.795 4.527 0.007 0.000 0.367 310 F C -1.592 173.970 175.800 -0.396 0.000 1.115 310 F CA -2.317 55.509 58.000 -0.291 0.000 1.116 310 F CB 1.519 40.402 39.000 -0.196 0.000 1.230 310 F HN -0.072 nan 8.300 nan 0.000 0.484 311 P HA -0.177 nan 4.420 nan 0.000 0.217 311 P C 1.110 178.152 177.300 -0.429 0.000 1.151 311 P CA 1.414 64.064 63.100 -0.750 0.000 0.828 311 P CB -0.055 30.999 31.700 -1.075 0.000 0.788 312 F N -0.796 118.794 119.950 -0.601 0.000 2.795 312 F HA 0.050 4.581 4.527 0.007 0.000 0.303 312 F C 2.259 178.143 175.800 0.141 0.000 1.186 312 F CA -0.112 57.786 58.000 -0.170 0.000 1.415 312 F CB -1.536 37.424 39.000 -0.067 0.000 1.106 312 F HN 0.048 nan 8.300 nan 0.000 0.558 313 H N -0.187 119.142 119.070 0.431 0.000 2.395 313 H HA 0.016 4.576 4.556 0.007 0.000 0.299 313 H C 1.095 176.543 175.328 0.201 0.000 1.070 313 H CA 0.759 57.002 56.048 0.325 0.000 1.356 313 H CB -0.009 29.913 29.762 0.266 0.000 1.401 313 H HN 0.145 nan 8.280 nan 0.000 0.524 314 E N 0.974 121.343 120.200 0.283 0.000 2.392 314 E HA -0.038 4.316 4.350 0.007 0.000 0.256 314 E C 1.361 178.077 176.600 0.194 0.000 1.145 314 E CA -0.073 56.454 56.400 0.212 0.000 0.929 314 E CB 1.202 31.038 29.700 0.226 0.000 0.998 314 E HN 0.412 nan 8.360 nan 0.000 0.442 315 E N 0.998 121.296 120.200 0.163 0.000 2.051 315 E HA -0.185 4.169 4.350 0.007 0.000 0.192 315 E C -0.023 176.725 176.600 0.246 0.000 0.991 315 E CA 1.430 57.946 56.400 0.194 0.000 0.799 315 E CB 0.159 29.999 29.700 0.234 0.000 0.748 315 E HN 0.478 nan 8.360 nan 0.000 0.449 316 Y N 0.000 120.388 120.300 0.147 0.000 2.660 316 Y HA 0.000 4.554 4.550 0.007 0.000 0.201 316 Y CA 0.000 58.149 58.100 0.082 0.000 1.940 316 Y CB 0.000 38.420 38.460 -0.066 0.000 1.050 316 Y HN 0.000 nan 8.280 nan 0.000 0.758