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 3op5_1_C DATA FIRST_RESID 22 DATA SEQUENCE QFAVGEIITD MAAAAWKVGL PIGQGXXGCI YLADMNSSEX XXSDAPCVVK DATA SEQUENCE VEXXXXXXLF TELKFYQRAA KPEQIQKWIR TRKLKYLGVP KYWGSGLHDK DATA SEQUENCE NXKSYRFMIM DRFGSDLQKI YEANAKRFSR KTVLQLSLRI LDILEYIHEH DATA SEQUENCE EYVHGDIKAS NLLLNYKNPD QVYLVDYGLA YRYCPEGVHK AYAADPKRCH DATA SEQUENCE DGTIEFTSID AHNGVAPSRR GDLEILGYCM IQWLTGHLPW EDNLKDPKYV DATA SEQUENCE RDSKIRYREN IASLMDKCFP AANAPGEIAK YMETVKLLDY TEKPLYENLR DATA SEQUENCE DILLQGLKAI GSKDDGKLDL 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 22 Q HA 0.000 nan 4.340 nan 0.000 0.214 22 Q C 0.000 176.080 176.000 0.133 0.000 1.003 22 Q CA 0.000 55.873 55.803 0.116 0.000 1.022 22 Q CB 0.000 28.777 28.738 0.066 0.000 1.108 23 F N 2.345 122.161 119.950 -0.223 0.000 2.608 23 F HA 0.582 5.108 4.527 -0.000 0.000 0.380 23 F C 1.358 176.907 175.800 -0.419 0.000 1.083 23 F CA -0.521 57.197 58.000 -0.470 0.000 1.266 23 F CB 0.459 38.927 39.000 -0.886 0.000 1.076 23 F HN 0.555 nan 8.300 nan 0.000 0.574 24 A N 3.422 126.135 122.820 -0.178 0.000 2.425 24 A HA 0.555 4.874 4.320 -0.000 0.000 0.249 24 A C -0.002 177.476 177.584 -0.176 0.000 1.084 24 A CA -0.365 51.586 52.037 -0.143 0.000 0.781 24 A CB -0.190 18.739 19.000 -0.119 0.000 1.019 24 A HN 1.003 nan 8.150 nan 0.000 0.490 25 V N 1.734 121.578 119.914 -0.117 0.000 2.421 25 V HA 0.486 4.605 4.120 -0.000 0.000 0.271 25 V C 1.368 177.403 176.094 -0.098 0.000 1.031 25 V CA 1.035 63.273 62.300 -0.104 0.000 1.032 25 V CB -0.394 31.397 31.823 -0.054 0.000 1.009 25 V HN 2.247 nan 8.190 nan 0.000 0.477 26 G N 2.944 111.675 108.800 -0.116 0.000 2.192 26 G HA2 -0.161 3.798 3.960 -0.000 0.000 0.193 26 G HA3 -0.161 3.798 3.960 -0.000 0.000 0.193 26 G C 0.249 175.077 174.900 -0.120 0.000 0.999 26 G CA 0.172 45.211 45.100 -0.101 0.000 0.659 26 G HN 1.208 nan 8.290 nan 0.000 0.503 27 E N 0.437 120.534 120.200 -0.171 0.000 2.384 27 E HA 0.523 4.873 4.350 -0.000 0.000 0.266 27 E C 0.795 177.278 176.600 -0.195 0.000 1.012 27 E CA 0.306 56.581 56.400 -0.207 0.000 0.901 27 E CB 0.420 29.917 29.700 -0.338 0.000 0.967 27 E HN 1.083 nan 8.360 nan 0.000 0.435 28 I N 3.389 123.880 120.570 -0.131 0.000 2.315 28 I HA 0.634 4.804 4.170 -0.000 0.000 0.291 28 I C 0.245 176.338 176.117 -0.039 0.000 1.006 28 I CA -0.201 61.051 61.300 -0.081 0.000 1.265 28 I CB 0.657 38.628 38.000 -0.048 0.000 1.387 28 I HN 0.675 nan 8.210 nan 0.000 0.475 29 I N 3.358 123.894 120.570 -0.056 0.000 2.493 29 I HA 1.005 5.175 4.170 -0.000 0.000 0.298 29 I C 0.421 176.642 176.117 0.172 0.000 0.998 29 I CA -0.338 60.971 61.300 0.016 0.000 1.137 29 I CB 1.108 38.860 38.000 -0.413 0.000 1.310 29 I HN 1.462 nan 8.210 nan 0.000 0.445 30 T N 2.825 117.563 114.554 0.306 0.000 2.807 30 T HA 0.647 4.997 4.350 -0.000 0.000 0.279 30 T C -0.087 174.928 174.700 0.526 0.000 0.993 30 T CA -0.331 61.969 62.100 0.334 0.000 0.970 30 T CB 0.410 69.389 68.868 0.185 0.000 0.950 30 T HN 1.055 nan 8.240 nan 0.000 0.441 31 D N 2.200 122.921 120.400 0.534 0.000 2.478 31 D HA 0.278 4.918 4.640 -0.000 0.000 0.269 31 D C 1.452 177.885 176.300 0.223 0.000 1.232 31 D CA -0.786 53.483 54.000 0.448 0.000 1.059 31 D CB 0.489 41.591 40.800 0.503 0.000 1.104 31 D HN 0.258 nan 8.370 nan 0.000 0.566 32 M N -0.403 119.273 119.600 0.127 0.000 2.213 32 M HA -0.054 4.426 4.480 -0.000 0.000 0.263 32 M C 1.714 178.070 176.300 0.092 0.000 1.062 32 M CA 1.403 56.753 55.300 0.083 0.000 1.105 32 M CB -1.256 31.376 32.600 0.054 0.000 1.385 32 M HN 0.650 nan 8.290 nan 0.000 0.417 33 A N -0.559 122.332 122.820 0.117 0.000 2.278 33 A HA 0.486 4.806 4.320 -0.000 0.000 0.212 33 A C 1.428 179.063 177.584 0.086 0.000 1.213 33 A CA 0.836 52.931 52.037 0.096 0.000 0.840 33 A CB -0.553 18.509 19.000 0.103 0.000 0.866 33 A HN 0.605 nan 8.150 nan 0.000 0.489 34 A N -2.397 120.484 122.820 0.102 0.000 2.887 34 A HA 0.009 4.329 4.320 -0.000 0.000 0.257 34 A C 0.843 178.460 177.584 0.055 0.000 1.372 34 A CA 0.927 53.012 52.037 0.080 0.000 0.879 34 A CB -2.297 16.730 19.000 0.046 0.000 1.082 34 A HN 2.123 nan 8.150 nan 0.000 0.703 35 A N -0.330 122.537 122.820 0.078 0.000 2.366 35 A HA 0.722 5.042 4.320 -0.000 0.000 0.272 35 A C 0.677 178.192 177.584 -0.116 0.000 1.135 35 A CA 0.629 52.633 52.037 -0.055 0.000 0.804 35 A CB 0.237 19.213 19.000 -0.040 0.000 1.064 35 A HN 2.187 nan 8.150 nan 0.000 0.499 36 A N 2.356 125.016 122.820 -0.267 0.000 2.331 36 A HA 0.620 4.940 4.320 -0.000 0.000 0.283 36 A C -0.861 176.446 177.584 -0.461 0.000 1.142 36 A CA -0.249 51.662 52.037 -0.210 0.000 0.812 36 A CB 0.059 18.975 19.000 -0.140 0.000 1.074 36 A HN 0.815 nan 8.150 nan 0.000 0.497 37 W N 0.544 121.793 121.300 -0.085 0.000 2.819 37 W HA 0.600 5.260 4.660 -0.000 0.000 0.337 37 W C 0.192 176.610 176.519 -0.169 0.000 1.077 37 W CA -0.397 56.865 57.345 -0.138 0.000 1.226 37 W CB 1.909 31.268 29.460 -0.169 0.000 1.419 37 W HN 0.812 nan 8.180 nan 0.000 0.502 38 K N 1.560 122.000 120.400 0.066 0.000 2.206 38 K HA 0.739 5.059 4.320 -0.000 0.000 0.264 38 K C -0.887 175.676 176.600 -0.061 0.000 0.967 38 K CA -0.758 55.508 56.287 -0.036 0.000 0.844 38 K CB 1.064 33.530 32.500 -0.056 0.000 1.099 38 K HN 0.464 nan 8.250 nan 0.000 0.441 39 V N 2.395 122.230 119.914 -0.132 0.000 2.546 39 V HA 0.632 4.752 4.120 -0.000 0.000 0.284 39 V C 1.246 177.261 176.094 -0.132 0.000 1.050 39 V CA 0.022 62.222 62.300 -0.168 0.000 0.981 39 V CB 1.264 32.911 31.823 -0.293 0.000 0.990 39 V HN 1.057 nan 8.190 nan 0.000 0.474 40 G N 3.336 112.084 108.800 -0.087 0.000 2.940 40 G HA2 0.602 4.562 3.960 -0.000 0.000 0.164 40 G HA3 0.602 4.562 3.960 -0.000 0.000 0.164 40 G C -0.442 174.456 174.900 -0.002 0.000 1.326 40 G CA -1.021 44.049 45.100 -0.051 0.000 1.020 40 G HN 0.547 nan 8.290 nan 0.000 0.586 41 L N 1.862 123.102 121.223 0.027 0.000 2.417 41 L HA 0.280 4.619 4.340 -0.000 0.000 0.268 41 L C -1.985 174.977 176.870 0.154 0.000 1.158 41 L CA -1.446 53.438 54.840 0.073 0.000 0.819 41 L CB 1.340 43.415 42.059 0.026 0.000 1.112 41 L HN 0.229 nan 8.230 nan 0.000 0.458 42 P HA 0.096 nan 4.420 nan 0.000 0.276 42 P C 0.111 177.377 177.300 -0.057 0.000 1.230 42 P CA 0.058 63.174 63.100 0.028 0.000 0.776 42 P CB 0.523 32.204 31.700 -0.032 0.000 0.888 43 I N -0.458 120.039 120.570 -0.121 0.000 4.338 43 I HA 0.595 4.765 4.170 -0.000 0.000 0.329 43 I C 0.371 176.431 176.117 -0.095 0.000 1.378 43 I CA -0.262 60.988 61.300 -0.084 0.000 1.170 43 I CB 0.794 38.753 38.000 -0.070 0.000 1.206 43 I HN 0.313 nan 8.210 nan 0.000 0.432 44 G N 0.700 109.409 108.800 -0.151 0.000 2.733 44 G HA2 0.683 4.643 3.960 -0.000 0.000 0.297 44 G HA3 0.683 4.643 3.960 -0.000 0.000 0.297 44 G C -1.725 173.071 174.900 -0.173 0.000 1.452 44 G CA 0.216 45.240 45.100 -0.127 0.000 0.940 44 G HN 0.403 nan 8.290 nan 0.000 0.547 45 Q N -0.968 118.765 119.800 -0.111 0.000 2.377 45 Q HA 0.990 5.329 4.340 -0.000 0.000 0.279 45 Q C -0.049 175.920 176.000 -0.052 0.000 1.049 45 Q CA -0.041 55.700 55.803 -0.103 0.000 0.825 45 Q CB 1.926 30.608 28.738 -0.093 0.000 1.401 45 Q HN 2.712 nan 8.270 nan 0.000 0.404 50 C N 0.837 120.054 119.300 -0.139 0.000 2.608 50 C HA 0.828 5.288 4.460 -0.000 0.000 0.325 50 C C -1.036 173.708 174.990 -0.411 0.000 1.147 50 C CA -0.681 58.150 59.018 -0.312 0.000 1.359 50 C CB 0.036 27.528 27.740 -0.413 0.000 1.912 50 C HN 0.490 nan 8.230 nan 0.000 0.466 51 I N 5.704 126.008 120.570 -0.444 0.000 2.404 51 I HA 0.513 4.682 4.170 -0.000 0.000 0.293 51 I C -0.941 174.886 176.117 -0.482 0.000 0.992 51 I CA -0.305 60.790 61.300 -0.341 0.000 1.149 51 I CB 1.240 39.145 38.000 -0.158 0.000 1.315 51 I HN 0.579 nan 8.210 nan 0.000 0.446 52 Y N 4.877 125.105 120.300 -0.119 0.000 2.562 52 Y HA 0.569 5.118 4.550 -0.000 0.000 0.343 52 Y C -0.092 175.729 175.900 -0.132 0.000 1.025 52 Y CA -1.008 57.023 58.100 -0.116 0.000 1.082 52 Y CB 1.226 39.621 38.460 -0.109 0.000 1.264 52 Y HN 0.281 nan 8.280 nan 0.000 0.478 53 L N 2.101 123.349 121.223 0.043 0.000 2.439 53 L HA 0.617 4.957 4.340 -0.000 0.000 0.269 53 L C 0.092 176.921 176.870 -0.069 0.000 1.179 53 L CA -0.140 54.663 54.840 -0.062 0.000 0.828 53 L CB 0.539 42.549 42.059 -0.082 0.000 1.106 53 L HN 0.820 nan 8.230 nan 0.000 0.467 54 A N 1.908 124.651 122.820 -0.128 0.000 2.594 54 A HA 0.773 5.093 4.320 -0.000 0.000 0.291 54 A C -1.586 175.935 177.584 -0.105 0.000 1.105 54 A CA -0.428 51.540 52.037 -0.116 0.000 0.694 54 A CB 2.096 20.990 19.000 -0.176 0.000 1.291 54 A HN 0.608 nan 8.150 nan 0.000 0.410 55 D N -0.774 119.632 120.400 0.010 0.000 2.692 55 D HA 0.490 5.130 4.640 -0.000 0.000 0.290 55 D C -0.521 175.850 176.300 0.118 0.000 1.281 55 D CA -0.314 53.705 54.000 0.032 0.000 0.804 55 D CB 1.826 42.589 40.800 -0.061 0.000 1.331 55 D HN 0.456 nan 8.370 nan 0.000 0.432 56 M N 1.357 120.901 119.600 -0.094 0.000 2.249 56 M HA 0.124 4.603 4.480 -0.000 0.000 0.340 56 M C 0.693 176.866 176.300 -0.211 0.000 1.166 56 M CA -0.317 54.773 55.300 -0.352 0.000 1.115 56 M CB -0.462 31.910 32.600 -0.380 0.000 1.606 56 M HN 0.431 nan 8.290 nan 0.000 0.448 57 N N 1.755 120.310 118.700 -0.242 0.000 2.447 57 N HA 0.459 5.199 4.740 -0.000 0.000 0.263 57 N C -0.252 175.181 175.510 -0.130 0.000 1.226 57 N CA 1.024 53.983 53.050 -0.151 0.000 0.906 57 N CB 0.253 38.651 38.487 -0.148 0.000 1.060 57 N HN 0.993 nan 8.380 nan 0.000 0.468 58 S N 1.028 116.671 115.700 -0.095 0.000 2.672 58 S HA 0.641 5.111 4.470 -0.000 0.000 0.271 58 S C 1.027 175.590 174.600 -0.062 0.000 1.171 58 S CA -0.132 58.021 58.200 -0.078 0.000 0.817 58 S CB -0.309 62.846 63.200 -0.076 0.000 1.150 58 S HN 0.588 nan 8.310 nan 0.000 0.478 59 S N -0.551 115.118 115.700 -0.053 0.000 2.402 59 S HA 0.414 4.884 4.470 -0.000 0.000 0.229 59 S C 1.146 175.721 174.600 -0.042 0.000 1.021 59 S CA 2.067 60.240 58.200 -0.044 0.000 0.974 59 S CB -0.819 62.359 63.200 -0.038 0.000 0.800 59 S HN 1.505 nan 8.310 nan 0.000 0.484 65 D N -0.311 120.107 120.400 0.029 0.000 2.837 65 D HA 0.312 4.952 4.640 -0.000 0.000 0.195 65 D C 1.364 177.644 176.300 -0.034 0.000 1.033 65 D CA 1.894 55.959 54.000 0.108 0.000 1.021 65 D CB -2.454 38.416 40.800 0.117 0.000 1.101 65 D HN 2.329 nan 8.370 nan 0.000 0.431 66 A N 0.418 123.159 122.820 -0.132 0.000 2.567 66 A HA 0.485 4.805 4.320 -0.000 0.000 0.240 66 A C -0.102 177.350 177.584 -0.219 0.000 1.053 66 A CA 0.487 52.428 52.037 -0.159 0.000 0.755 66 A CB 0.374 19.276 19.000 -0.164 0.000 0.978 66 A HN 0.468 nan 8.150 nan 0.000 0.507 67 P HA 0.113 nan 4.420 nan 0.000 0.240 67 P C -0.083 177.016 177.300 -0.336 0.000 1.190 67 P CA 0.374 63.345 63.100 -0.214 0.000 0.781 67 P CB 0.003 31.603 31.700 -0.165 0.000 0.931 68 C N -0.314 118.759 119.300 -0.378 0.000 2.913 68 C HA 0.723 5.182 4.460 -0.000 0.000 0.322 68 C C 0.044 174.829 174.990 -0.342 0.000 1.292 68 C CA -0.578 58.161 59.018 -0.465 0.000 1.649 68 C CB 2.194 29.548 27.740 -0.643 0.000 2.139 68 C HN 0.114 nan 8.230 nan 0.000 0.475 69 V N -0.518 119.201 119.914 -0.325 0.000 3.078 69 V HA 0.885 5.005 4.120 -0.000 0.000 0.311 69 V C -1.017 174.953 176.094 -0.206 0.000 1.138 69 V CA -0.594 61.576 62.300 -0.218 0.000 1.007 69 V CB 1.488 33.208 31.823 -0.170 0.000 1.045 69 V HN 0.739 nan 8.190 nan 0.000 0.432 70 V N 2.735 122.581 119.914 -0.113 0.000 2.376 70 V HA 0.538 4.658 4.120 -0.000 0.000 0.287 70 V C -0.087 176.011 176.094 0.007 0.000 1.015 70 V CA -0.491 61.767 62.300 -0.070 0.000 0.834 70 V CB 1.359 33.123 31.823 -0.098 0.000 1.001 70 V HN 0.993 nan 8.190 nan 0.000 0.428 71 K N 6.053 126.472 120.400 0.031 0.000 2.219 71 K HA 0.459 4.779 4.320 -0.000 0.000 0.280 71 K C -0.671 175.987 176.600 0.095 0.000 1.104 71 K CA -0.301 56.010 56.287 0.039 0.000 0.925 71 K CB 1.294 33.832 32.500 0.064 0.000 1.261 71 K HN 0.571 nan 8.250 nan 0.000 0.445 72 V N 2.232 122.167 119.914 0.034 0.000 2.509 72 V HA 0.406 4.526 4.120 -0.000 0.000 0.284 72 V C 0.607 176.742 176.094 0.069 0.000 1.047 72 V CA -0.408 61.927 62.300 0.058 0.000 0.952 72 V CB 1.096 32.810 31.823 -0.182 0.000 0.988 72 V HN 0.839 nan 8.190 nan 0.000 0.469 81 F N 1.675 121.663 119.950 0.063 0.000 2.146 81 F HA -0.085 4.442 4.527 -0.000 0.000 0.298 81 F C 2.484 178.324 175.800 0.067 0.000 1.096 81 F CA 3.008 61.040 58.000 0.054 0.000 1.275 81 F CB 0.130 39.157 39.000 0.046 0.000 1.008 81 F HN 0.241 nan 8.300 nan 0.000 0.480 82 T N -0.627 114.118 114.554 0.320 0.000 2.708 82 T HA -0.244 4.106 4.350 -0.000 0.000 0.266 82 T C 1.804 176.605 174.700 0.168 0.000 1.037 82 T CA 1.681 63.929 62.100 0.247 0.000 1.146 82 T CB -0.354 68.638 68.868 0.207 0.000 0.865 82 T HN 0.370 nan 8.240 nan 0.000 0.435 83 E N 0.298 120.591 120.200 0.155 0.000 2.072 83 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 83 E C 2.137 178.843 176.600 0.177 0.000 0.985 83 E CA 0.711 57.224 56.400 0.188 0.000 0.801 83 E CB -0.159 29.691 29.700 0.250 0.000 0.750 83 E HN 0.228 nan 8.360 nan 0.000 0.452 84 L N 1.404 122.653 121.223 0.043 0.000 2.046 84 L HA -0.165 4.174 4.340 -0.000 0.000 0.208 84 L C 2.465 179.199 176.870 -0.226 0.000 1.077 84 L CA 2.884 57.634 54.840 -0.150 0.000 0.747 84 L CB -0.913 40.999 42.059 -0.244 0.000 0.896 84 L HN 0.085 nan 8.230 nan 0.000 0.432 85 K N -0.661 119.654 120.400 -0.141 0.000 2.057 85 K HA -0.239 4.081 4.320 -0.000 0.000 0.207 85 K C 2.105 178.644 176.600 -0.103 0.000 1.049 85 K CA 1.885 58.122 56.287 -0.083 0.000 0.931 85 K CB -1.801 30.743 32.500 0.073 0.000 0.714 85 K HN 0.522 nan 8.250 nan 0.000 0.440 86 F N 0.240 120.000 119.950 -0.318 0.000 2.069 86 F HA -0.147 4.380 4.527 -0.000 0.000 0.298 86 F C 2.210 177.646 175.800 -0.606 0.000 1.113 86 F CA 1.674 59.218 58.000 -0.760 0.000 1.214 86 F CB -0.278 38.122 39.000 -0.999 0.000 0.978 86 F HN 0.267 nan 8.300 nan 0.000 0.474 87 Y N 0.992 120.933 120.300 -0.598 0.000 2.181 87 Y HA -0.209 4.341 4.550 -0.000 0.000 0.288 87 Y C 2.710 178.263 175.900 -0.579 0.000 1.146 87 Y CA 1.992 59.707 58.100 -0.641 0.000 1.164 87 Y CB -0.990 37.190 38.460 -0.466 0.000 0.982 87 Y HN 0.232 nan 8.280 nan 0.000 0.515 88 Q N -0.663 118.898 119.800 -0.399 0.000 2.119 88 Q HA -0.184 4.156 4.340 -0.000 0.000 0.201 88 Q C 2.338 178.236 176.000 -0.171 0.000 0.972 88 Q CA 1.277 56.934 55.803 -0.243 0.000 0.847 88 Q CB -0.102 28.507 28.738 -0.215 0.000 0.903 88 Q HN 0.391 nan 8.270 nan 0.000 0.433 89 R N -0.930 119.438 120.500 -0.220 0.000 2.140 89 R HA 0.076 4.416 4.340 -0.000 0.000 0.213 89 R C 1.314 177.503 176.300 -0.185 0.000 1.059 89 R CA 0.963 56.985 56.100 -0.130 0.000 1.000 89 R CB 0.281 30.582 30.300 0.002 0.000 0.910 89 R HN 0.140 nan 8.270 nan 0.000 0.455 90 A N -1.302 121.234 122.820 -0.473 0.000 2.390 90 A HA 0.407 4.727 4.320 -0.000 0.000 0.225 90 A C 0.798 178.073 177.584 -0.514 0.000 1.232 90 A CA 0.274 51.990 52.037 -0.535 0.000 0.964 90 A CB 0.895 19.464 19.000 -0.719 0.000 1.064 90 A HN 0.212 nan 8.150 nan 0.000 0.525 91 A N 0.494 123.018 122.820 -0.492 0.000 2.749 91 A HA 0.421 4.740 4.320 -0.000 0.000 0.299 91 A C 0.111 177.661 177.584 -0.057 0.000 1.105 91 A CA -0.370 51.531 52.037 -0.226 0.000 0.987 91 A CB -0.293 18.643 19.000 -0.107 0.000 1.180 91 A HN 0.267 nan 8.150 nan 0.000 0.528 92 K N 0.899 121.262 120.400 -0.061 0.000 2.350 92 K HA 0.192 4.512 4.320 -0.000 0.000 0.279 92 K C -1.832 174.746 176.600 -0.037 0.000 1.027 92 K CA -1.574 54.702 56.287 -0.017 0.000 0.969 92 K CB 0.945 33.442 32.500 -0.005 0.000 0.954 92 K HN 0.013 nan 8.250 nan 0.000 0.474 93 P HA -0.285 nan 4.420 nan 0.000 0.216 93 P C 1.090 178.370 177.300 -0.034 0.000 1.154 93 P CA 1.379 64.427 63.100 -0.087 0.000 0.865 93 P CB 0.184 31.794 31.700 -0.151 0.000 0.789 94 E N 0.211 120.404 120.200 -0.012 0.000 2.152 94 E HA -0.229 4.121 4.350 -0.000 0.000 0.192 94 E C 2.027 178.662 176.600 0.059 0.000 0.983 94 E CA 1.190 57.603 56.400 0.021 0.000 0.818 94 E CB -1.007 28.706 29.700 0.021 0.000 0.758 94 E HN 0.325 nan 8.360 nan 0.000 0.467 95 Q N 0.476 120.312 119.800 0.061 0.000 2.050 95 Q HA -0.073 4.267 4.340 -0.000 0.000 0.202 95 Q C 2.436 178.540 176.000 0.173 0.000 0.980 95 Q CA 1.656 57.532 55.803 0.122 0.000 0.840 95 Q CB -0.038 28.741 28.738 0.070 0.000 0.898 95 Q HN 0.364 nan 8.270 nan 0.000 0.424 96 I N 0.249 120.845 120.570 0.045 0.000 2.202 96 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 96 I C 2.389 178.539 176.117 0.055 0.000 1.091 96 I CA 0.758 62.013 61.300 -0.076 0.000 1.368 96 I CB -0.211 37.675 38.000 -0.189 0.000 1.058 96 I HN 0.239 nan 8.210 nan 0.000 0.410 97 Q N 0.496 120.332 119.800 0.060 0.000 2.124 97 Q HA -0.202 4.137 4.340 -0.000 0.000 0.202 97 Q C 2.347 178.411 176.000 0.108 0.000 0.977 97 Q CA 1.353 57.199 55.803 0.073 0.000 0.850 97 Q CB -0.493 28.273 28.738 0.047 0.000 0.901 97 Q HN 0.303 nan 8.270 nan 0.000 0.429 98 K N 0.178 120.662 120.400 0.140 0.000 2.057 98 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 98 K C 1.597 178.316 176.600 0.198 0.000 1.049 98 K CA 1.146 57.522 56.287 0.148 0.000 0.931 98 K CB -0.593 32.003 32.500 0.160 0.000 0.714 98 K HN 0.616 nan 8.250 nan 0.000 0.440 99 W N 0.670 122.025 121.300 0.092 0.000 2.381 99 W HA -0.101 4.559 4.660 -0.000 0.000 0.301 99 W C 1.830 178.369 176.519 0.033 0.000 1.205 99 W CA 1.565 58.978 57.345 0.113 0.000 1.285 99 W CB -0.399 29.209 29.460 0.246 0.000 1.133 99 W HN 0.240 nan 8.180 nan 0.000 0.521 100 I N 0.387 121.101 120.570 0.241 0.000 2.208 100 I HA -0.368 3.802 4.170 -0.000 0.000 0.245 100 I C 2.837 178.968 176.117 0.023 0.000 1.097 100 I CA 1.501 62.864 61.300 0.106 0.000 1.363 100 I CB -0.675 37.374 38.000 0.081 0.000 1.051 100 I HN -0.083 nan 8.210 nan 0.000 0.413 101 R N 0.480 120.995 120.500 0.026 0.000 2.070 101 R HA -0.182 4.158 4.340 -0.000 0.000 0.232 101 R C 2.571 178.840 176.300 -0.050 0.000 1.138 101 R CA 2.473 58.572 56.100 -0.001 0.000 0.936 101 R CB -0.509 29.801 30.300 0.016 0.000 0.839 101 R HN 0.498 nan 8.270 nan 0.000 0.429 102 T N -0.786 113.715 114.554 -0.089 0.000 2.788 102 T HA -0.058 4.292 4.350 -0.000 0.000 0.268 102 T C 1.675 176.241 174.700 -0.224 0.000 1.044 102 T CA 0.746 62.755 62.100 -0.151 0.000 1.139 102 T CB -0.096 68.664 68.868 -0.180 0.000 0.867 102 T HN 0.103 nan 8.240 nan 0.000 0.454 103 R N 1.444 121.755 120.500 -0.315 0.000 2.310 103 R HA 0.257 4.597 4.340 -0.000 0.000 0.202 103 R C 0.525 176.737 176.300 -0.147 0.000 0.933 103 R CA 0.013 55.927 56.100 -0.309 0.000 1.054 103 R CB -0.633 29.375 30.300 -0.487 0.000 0.985 103 R HN 0.627 nan 8.270 nan 0.000 0.489 104 K N 0.864 121.206 120.400 -0.098 0.000 3.148 104 K HA -0.178 4.142 4.320 -0.000 0.000 0.267 104 K C -0.498 176.085 176.600 -0.027 0.000 0.996 104 K CA 0.379 56.638 56.287 -0.047 0.000 0.737 104 K CB -1.889 30.587 32.500 -0.040 0.000 1.308 104 K HN 0.161 nan 8.250 nan 0.000 0.470 105 L N 0.324 121.534 121.223 -0.022 0.000 2.399 105 L HA 0.196 4.536 4.340 -0.000 0.000 0.266 105 L C 1.749 178.634 176.870 0.025 0.000 1.114 105 L CA -0.581 54.252 54.840 -0.012 0.000 0.804 105 L CB 0.783 42.823 42.059 -0.031 0.000 1.146 105 L HN 0.086 nan 8.230 nan 0.000 0.451 106 K N 1.050 121.485 120.400 0.059 0.000 2.103 106 K HA -0.040 4.279 4.320 -0.000 0.000 0.204 106 K C -0.528 176.200 176.600 0.213 0.000 1.052 106 K CA 1.218 57.584 56.287 0.130 0.000 0.945 106 K CB 0.217 32.816 32.500 0.166 0.000 0.722 106 K HN 0.556 nan 8.250 nan 0.000 0.443 107 Y N -2.237 118.063 120.300 0.000 0.000 2.750 107 Y HA 0.540 5.090 4.550 -0.000 0.000 0.335 107 Y C -2.184 173.676 175.900 -0.067 0.000 1.252 107 Y CA -2.008 56.084 58.100 -0.013 0.000 1.064 107 Y CB 0.884 39.342 38.460 -0.004 0.000 1.321 107 Y HN -0.229 nan 8.280 nan 0.000 0.451 108 L N 1.958 122.903 121.223 -0.464 0.000 2.406 108 L HA 0.767 5.107 4.340 -0.000 0.000 0.272 108 L C 0.367 176.861 176.870 -0.626 0.000 0.980 108 L CA -0.116 54.358 54.840 -0.610 0.000 0.831 108 L CB 2.137 43.970 42.059 -0.376 0.000 1.253 108 L HN 1.031 nan 8.230 nan 0.000 0.406 109 G N 4.448 112.784 108.800 -0.773 0.000 3.352 109 G HA2 0.251 4.211 3.960 -0.000 0.000 0.236 109 G HA3 0.251 4.211 3.960 -0.000 0.000 0.236 109 G C -0.224 174.506 174.900 -0.284 0.000 1.324 109 G CA 0.021 44.660 45.100 -0.768 0.000 1.404 109 G HN 0.368 nan 8.290 nan 0.000 0.542 110 V N 1.450 121.299 119.914 -0.109 0.000 2.370 110 V HA 0.269 4.388 4.120 -0.000 0.000 0.283 110 V C -1.925 174.444 176.094 0.459 0.000 1.023 110 V CA -1.828 60.560 62.300 0.146 0.000 0.857 110 V CB 1.955 33.702 31.823 -0.127 0.000 0.985 110 V HN 0.099 nan 8.190 nan 0.000 0.443 111 P HA 0.333 nan 4.420 nan 0.000 0.272 111 P C -0.241 177.321 177.300 0.437 0.000 1.230 111 P CA -0.199 63.326 63.100 0.707 0.000 0.788 111 P CB 0.416 32.597 31.700 0.801 0.000 0.949 112 K N 1.381 121.910 120.400 0.215 0.000 2.201 112 K HA 0.261 4.581 4.320 -0.000 0.000 0.278 112 K C -1.001 175.522 176.600 -0.127 0.000 1.027 112 K CA -0.512 55.755 56.287 -0.034 0.000 0.909 112 K CB -0.102 32.238 32.500 -0.266 0.000 1.062 112 K HN 0.651 nan 8.250 nan 0.000 0.465 113 Y N 1.771 121.896 120.300 -0.292 0.000 2.367 113 Y HA 0.418 4.968 4.550 -0.000 0.000 0.342 113 Y C 0.183 175.946 175.900 -0.229 0.000 0.979 113 Y CA -0.958 56.966 58.100 -0.294 0.000 1.161 113 Y CB 0.782 39.088 38.460 -0.257 0.000 1.155 113 Y HN 0.740 nan 8.280 nan 0.000 0.503 114 W N 3.791 124.745 121.300 -0.577 0.000 2.588 114 W HA 0.483 5.143 4.660 -0.000 0.000 0.277 114 W C 0.857 177.041 176.519 -0.558 0.000 1.221 114 W CA 1.108 58.198 57.345 -0.425 0.000 1.355 114 W CB 0.275 29.564 29.460 -0.286 0.000 1.083 114 W HN 0.890 nan 8.180 nan 0.000 0.581 115 G N -0.678 107.735 108.800 -0.644 0.000 2.325 115 G HA2 0.414 4.374 3.960 -0.000 0.000 0.297 115 G HA3 0.414 4.374 3.960 -0.000 0.000 0.297 115 G C -1.282 173.553 174.900 -0.109 0.000 1.448 115 G CA -0.277 44.586 45.100 -0.396 0.000 0.838 115 G HN 0.102 nan 8.290 nan 0.000 0.579 116 S N -1.332 114.408 115.700 0.066 0.000 2.651 116 S HA 1.021 5.490 4.470 -0.000 0.000 0.279 116 S C 0.061 174.470 174.600 -0.318 0.000 1.148 116 S CA 0.378 58.557 58.200 -0.036 0.000 0.837 116 S CB 1.959 65.216 63.200 0.095 0.000 1.138 116 S HN 2.683 nan 8.310 nan 0.000 0.478 117 G N -0.242 108.010 108.800 -0.912 0.000 2.325 117 G HA2 0.468 4.428 3.960 -0.000 0.000 0.295 117 G HA3 0.468 4.428 3.960 -0.000 0.000 0.295 117 G C -2.298 172.043 174.900 -0.933 0.000 1.274 117 G CA -0.850 43.733 45.100 -0.862 0.000 0.857 117 G HN 0.864 nan 8.290 nan 0.000 0.499 118 L N -0.177 120.868 121.223 -0.298 0.000 2.354 118 L HA 0.710 5.049 4.340 -0.000 0.000 0.269 118 L C -0.884 176.248 176.870 0.436 0.000 1.005 118 L CA -0.932 53.960 54.840 0.087 0.000 0.819 118 L CB 2.518 44.627 42.059 0.083 0.000 1.311 118 L HN 0.764 nan 8.230 nan 0.000 0.423 119 H N 0.801 120.147 119.070 0.460 0.000 2.934 119 H HA 0.304 4.859 4.556 -0.000 0.000 0.340 119 H C -1.484 174.068 175.328 0.373 0.000 1.008 119 H CA -0.571 55.707 56.048 0.383 0.000 1.317 119 H CB 1.422 31.389 29.762 0.342 0.000 1.670 119 H HN 0.457 nan 8.280 nan 0.000 0.516 120 D N 4.044 124.501 120.400 0.096 0.000 2.225 120 D HA 0.230 4.870 4.640 -0.000 0.000 0.248 120 D C -0.397 176.037 176.300 0.223 0.000 1.096 120 D CA -0.178 53.944 54.000 0.204 0.000 0.863 120 D CB 1.810 42.655 40.800 0.074 0.000 1.156 120 D HN 0.378 nan 8.370 nan 0.000 0.450 121 K N 1.379 122.016 120.400 0.396 0.000 2.578 121 K HA 0.432 4.752 4.320 -0.000 0.000 0.250 121 K C 0.033 176.813 176.600 0.301 0.000 0.955 121 K CA -0.227 56.244 56.287 0.306 0.000 0.825 121 K CB 0.769 33.438 32.500 0.281 0.000 1.151 121 K HN 0.757 nan 8.250 nan 0.000 0.432 125 S N 0.798 116.405 115.700 -0.154 0.000 2.489 125 S HA 0.854 5.324 4.470 -0.000 0.000 0.291 125 S C -1.149 173.316 174.600 -0.226 0.000 1.151 125 S CA -0.333 57.836 58.200 -0.051 0.000 1.082 125 S CB 0.058 63.259 63.200 0.002 0.000 1.019 125 S HN 0.514 nan 8.310 nan 0.000 0.492 126 Y N 1.547 122.000 120.300 0.254 0.000 2.361 126 Y HA 0.587 5.137 4.550 -0.000 0.000 0.337 126 Y C 0.712 176.795 175.900 0.304 0.000 0.965 126 Y CA -0.900 57.374 58.100 0.290 0.000 1.091 126 Y CB 1.254 39.972 38.460 0.430 0.000 1.182 126 Y HN 0.740 nan 8.280 nan 0.000 0.450 127 R N 2.986 123.681 120.500 0.324 0.000 2.404 127 R HA 0.817 5.157 4.340 -0.000 0.000 0.291 127 R C -1.222 175.253 176.300 0.291 0.000 1.025 127 R CA -0.499 55.726 56.100 0.207 0.000 0.991 127 R CB 0.150 30.518 30.300 0.114 0.000 1.053 127 R HN 0.736 nan 8.270 nan 0.000 0.479 128 F N -1.326 118.731 119.950 0.179 0.000 2.613 128 F HA 0.859 5.386 4.527 -0.000 0.000 0.314 128 F C -0.444 175.406 175.800 0.083 0.000 1.075 128 F CA -1.927 56.151 58.000 0.129 0.000 0.945 128 F CB 2.019 41.112 39.000 0.154 0.000 1.310 128 F HN 0.456 nan 8.300 nan 0.000 0.467 129 M N 2.956 122.744 119.600 0.314 0.000 2.271 129 M HA 0.469 4.949 4.480 -0.000 0.000 0.285 129 M C -1.767 174.577 176.300 0.074 0.000 1.059 129 M CA -0.501 54.914 55.300 0.193 0.000 0.940 129 M CB 2.428 35.122 32.600 0.157 0.000 1.636 129 M HN 0.605 nan 8.290 nan 0.000 0.460 130 I N 4.771 125.295 120.570 -0.078 0.000 2.315 130 I HA 0.399 4.569 4.170 -0.000 0.000 0.291 130 I C -0.242 175.779 176.117 -0.159 0.000 1.006 130 I CA 0.067 61.151 61.300 -0.359 0.000 1.265 130 I CB 0.732 38.129 38.000 -1.005 0.000 1.387 130 I HN 0.559 nan 8.210 nan 0.000 0.475 131 M N 2.968 122.488 119.600 -0.133 0.000 2.755 131 M HA 0.416 4.896 4.480 -0.000 0.000 0.298 131 M C -0.702 175.574 176.300 -0.039 0.000 1.251 131 M CA -0.929 54.391 55.300 0.032 0.000 0.817 131 M CB 1.360 33.934 32.600 -0.043 0.000 1.760 131 M HN 0.304 nan 8.290 nan 0.000 0.473 132 D N 1.739 122.141 120.400 0.003 0.000 2.414 132 D HA 0.097 4.737 4.640 -0.000 0.000 0.242 132 D C 0.081 175.942 176.300 -0.733 0.000 1.129 132 D CA 0.217 54.055 54.000 -0.270 0.000 0.885 132 D CB 0.758 41.306 40.800 -0.420 0.000 1.198 132 D HN 0.198 nan 8.370 nan 0.000 0.437 133 R N 2.599 122.734 120.500 -0.609 0.000 2.390 133 R HA 0.252 4.592 4.340 -0.000 0.000 0.291 133 R C -1.012 174.898 176.300 -0.650 0.000 1.070 133 R CA -0.102 55.664 56.100 -0.556 0.000 1.014 133 R CB 0.153 30.195 30.300 -0.429 0.000 1.007 133 R HN 0.217 nan 8.270 nan 0.000 0.466 134 F N 0.253 120.141 119.950 -0.103 0.000 2.618 134 F HA 0.520 5.046 4.527 -0.000 0.000 0.332 134 F C 1.264 177.080 175.800 0.028 0.000 1.061 134 F CA -0.463 57.515 58.000 -0.037 0.000 0.974 134 F CB 1.091 40.069 39.000 -0.036 0.000 1.310 134 F HN 0.615 nan 8.300 nan 0.000 0.491 135 G N -0.559 108.455 108.800 0.356 0.000 2.783 135 G HA2 0.295 4.255 3.960 -0.000 0.000 0.182 135 G HA3 0.295 4.255 3.960 -0.000 0.000 0.182 135 G C -0.287 174.721 174.900 0.179 0.000 1.516 135 G CA -0.309 44.966 45.100 0.292 0.000 1.079 135 G HN 0.583 nan 8.290 nan 0.000 0.573 136 S N -0.091 115.686 115.700 0.127 0.000 2.579 136 S HA 0.273 4.743 4.470 -0.000 0.000 0.275 136 S C 0.060 174.700 174.600 0.067 0.000 1.345 136 S CA -0.010 58.242 58.200 0.087 0.000 1.031 136 S CB 0.206 63.447 63.200 0.068 0.000 0.892 136 S HN 0.614 nan 8.310 nan 0.000 0.529 137 D N 2.607 123.043 120.400 0.059 0.000 2.329 137 D HA 0.189 4.829 4.640 -0.000 0.000 0.246 137 D C 1.206 177.532 176.300 0.043 0.000 1.111 137 D CA -0.605 53.420 54.000 0.042 0.000 0.941 137 D CB 0.403 41.232 40.800 0.050 0.000 1.169 137 D HN 0.440 nan 8.370 nan 0.000 0.441 138 L N -0.304 120.931 121.223 0.021 0.000 2.217 138 L HA -0.122 4.218 4.340 -0.000 0.000 0.211 138 L C 2.301 179.245 176.870 0.124 0.000 1.107 138 L CA 0.798 55.672 54.840 0.055 0.000 0.783 138 L CB -0.411 41.605 42.059 -0.071 0.000 0.919 138 L HN 0.550 nan 8.230 nan 0.000 0.442 139 Q N 0.883 120.731 119.800 0.080 0.000 2.084 139 Q HA -0.208 4.132 4.340 -0.000 0.000 0.202 139 Q C 2.069 178.153 176.000 0.140 0.000 0.978 139 Q CA 1.740 57.609 55.803 0.110 0.000 0.844 139 Q CB 0.027 28.826 28.738 0.102 0.000 0.898 139 Q HN 0.306 nan 8.270 nan 0.000 0.426 140 K N -0.382 120.079 120.400 0.101 0.000 2.026 140 K HA -0.107 4.213 4.320 -0.000 0.000 0.208 140 K C 2.116 178.763 176.600 0.078 0.000 1.048 140 K CA 1.562 57.896 56.287 0.078 0.000 0.929 140 K CB -0.228 32.309 32.500 0.062 0.000 0.713 140 K HN 0.266 nan 8.250 nan 0.000 0.439 141 I N 0.004 120.642 120.570 0.113 0.000 2.252 141 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 141 I C 2.388 178.578 176.117 0.122 0.000 1.102 141 I CA 1.080 62.464 61.300 0.139 0.000 1.385 141 I CB -0.301 37.812 38.000 0.188 0.000 1.064 141 I HN 0.120 nan 8.210 nan 0.000 0.414 142 Y N 1.923 122.158 120.300 -0.109 0.000 2.114 142 Y HA -0.282 4.268 4.550 -0.000 0.000 0.284 142 Y C 2.432 178.164 175.900 -0.281 0.000 1.143 142 Y CA 1.847 59.638 58.100 -0.516 0.000 1.135 142 Y CB -0.282 37.812 38.460 -0.611 0.000 0.980 142 Y HN 0.150 nan 8.280 nan 0.000 0.499 143 E N -0.215 119.912 120.200 -0.121 0.000 2.110 143 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 143 E C 2.245 178.758 176.600 -0.146 0.000 0.988 143 E CA 0.898 57.202 56.400 -0.159 0.000 0.804 143 E CB -0.296 29.395 29.700 -0.014 0.000 0.745 143 E HN 0.575 nan 8.360 nan 0.000 0.458 144 A N 1.166 123.937 122.820 -0.081 0.000 2.066 144 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 144 A C 1.698 179.237 177.584 -0.076 0.000 1.157 144 A CA 0.936 52.941 52.037 -0.055 0.000 0.670 144 A CB -0.114 18.880 19.000 -0.010 0.000 0.804 144 A HN 0.061 nan 8.150 nan 0.000 0.453 145 N N -0.426 118.200 118.700 -0.125 0.000 2.376 145 N HA 0.342 5.082 4.740 -0.000 0.000 0.249 145 N C 0.340 175.727 175.510 -0.206 0.000 1.140 145 N CA 0.613 53.591 53.050 -0.120 0.000 0.870 145 N CB -0.301 38.152 38.487 -0.055 0.000 1.124 145 N HN 0.565 nan 8.380 nan 0.000 0.505 146 A N 1.028 123.715 122.820 -0.222 0.000 2.791 146 A HA -0.259 4.061 4.320 -0.000 0.000 0.292 146 A C 0.528 177.887 177.584 -0.375 0.000 1.487 146 A CA 1.124 53.023 52.037 -0.230 0.000 0.760 146 A CB -2.281 16.635 19.000 -0.140 0.000 1.031 146 A HN 0.525 nan 8.150 nan 0.000 0.503 147 K N -2.308 117.686 120.400 -0.677 0.000 3.096 147 K HA -0.221 4.098 4.320 -0.000 0.000 0.266 147 K C -0.143 175.875 176.600 -0.969 0.000 1.043 147 K CA 1.520 57.044 56.287 -1.273 0.000 0.758 147 K CB -0.810 31.250 32.500 -0.732 0.000 1.260 147 K HN 0.755 nan 8.250 nan 0.000 0.481 148 R N 0.010 120.089 120.500 -0.700 0.000 2.626 148 R HA 0.496 4.836 4.340 -0.000 0.000 0.274 148 R C -0.939 175.293 176.300 -0.113 0.000 1.031 148 R CA -0.651 55.312 56.100 -0.229 0.000 0.898 148 R CB 0.943 31.190 30.300 -0.089 0.000 1.222 148 R HN -0.059 nan 8.270 nan 0.000 0.455 149 F N 0.260 120.308 119.950 0.164 0.000 2.551 149 F HA 0.359 4.885 4.527 -0.000 0.000 0.316 149 F C 0.910 176.775 175.800 0.108 0.000 1.089 149 F CA -1.017 57.050 58.000 0.112 0.000 0.915 149 F CB 1.893 40.949 39.000 0.093 0.000 1.186 149 F HN 0.489 nan 8.300 nan 0.000 0.456 150 S N 2.267 118.125 115.700 0.264 0.000 2.584 150 S HA 0.237 4.707 4.470 -0.000 0.000 0.270 150 S C 1.446 176.136 174.600 0.151 0.000 1.346 150 S CA -0.544 57.753 58.200 0.161 0.000 1.018 150 S CB 0.954 64.213 63.200 0.097 0.000 0.899 150 S HN 0.798 nan 8.310 nan 0.000 0.542 151 R N 0.935 121.508 120.500 0.121 0.000 2.103 151 R HA -0.184 4.156 4.340 -0.000 0.000 0.242 151 R C 2.187 178.526 176.300 0.065 0.000 1.142 151 R CA 1.960 58.119 56.100 0.098 0.000 0.960 151 R CB -0.407 29.934 30.300 0.068 0.000 0.858 151 R HN 0.775 nan 8.270 nan 0.000 0.439 152 K N -0.299 120.127 120.400 0.044 0.000 2.032 152 K HA -0.093 4.227 4.320 -0.000 0.000 0.209 152 K C 1.795 178.391 176.600 -0.007 0.000 1.048 152 K CA 2.423 58.720 56.287 0.017 0.000 0.927 152 K CB -0.571 31.935 32.500 0.010 0.000 0.712 152 K HN 0.113 nan 8.250 nan 0.000 0.441 153 T N 0.295 114.835 114.554 -0.023 0.000 2.708 153 T HA -0.111 4.238 4.350 -0.000 0.000 0.266 153 T C 1.836 176.464 174.700 -0.120 0.000 1.037 153 T CA 1.631 63.655 62.100 -0.126 0.000 1.146 153 T CB -0.351 68.395 68.868 -0.202 0.000 0.865 153 T HN 0.020 nan 8.240 nan 0.000 0.435 154 V N 1.462 121.392 119.914 0.026 0.000 2.343 154 V HA -0.125 3.994 4.120 -0.000 0.000 0.247 154 V C 2.481 178.634 176.094 0.099 0.000 1.051 154 V CA 1.514 63.910 62.300 0.159 0.000 1.036 154 V CB -0.693 31.313 31.823 0.305 0.000 0.654 154 V HN 0.418 nan 8.190 nan 0.000 0.451 155 L N -0.680 120.573 121.223 0.050 0.000 2.056 155 L HA -0.159 4.180 4.340 -0.000 0.000 0.207 155 L C 2.768 179.645 176.870 0.012 0.000 1.078 155 L CA 1.245 56.100 54.840 0.025 0.000 0.749 155 L CB -0.601 41.470 42.059 0.020 0.000 0.901 155 L HN 0.300 nan 8.230 nan 0.000 0.433 156 Q N -0.053 119.742 119.800 -0.009 0.000 2.079 156 Q HA -0.120 4.219 4.340 -0.000 0.000 0.200 156 Q C 2.394 178.378 176.000 -0.028 0.000 0.974 156 Q CA 1.398 57.189 55.803 -0.020 0.000 0.840 156 Q CB -0.303 28.411 28.738 -0.041 0.000 0.898 156 Q HN 0.517 nan 8.270 nan 0.000 0.430 157 L N 0.275 121.461 121.223 -0.061 0.000 2.017 157 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 157 L C 2.436 179.320 176.870 0.023 0.000 1.073 157 L CA 1.233 56.032 54.840 -0.068 0.000 0.745 157 L CB -0.468 41.481 42.059 -0.183 0.000 0.894 157 L HN 0.105 nan 8.230 nan 0.000 0.432 158 S N -0.036 115.705 115.700 0.068 0.000 2.382 158 S HA -0.123 4.347 4.470 -0.000 0.000 0.228 158 S C 1.970 176.590 174.600 0.034 0.000 1.027 158 S CA 1.101 59.334 58.200 0.054 0.000 0.991 158 S CB -0.291 62.907 63.200 -0.002 0.000 0.823 158 S HN 0.272 nan 8.310 nan 0.000 0.469 159 L N 0.857 122.097 121.223 0.028 0.000 2.083 159 L HA -0.095 4.245 4.340 -0.000 0.000 0.209 159 L C 2.705 179.582 176.870 0.011 0.000 1.083 159 L CA 0.962 55.821 54.840 0.032 0.000 0.752 159 L CB -0.344 41.732 42.059 0.028 0.000 0.899 159 L HN 0.153 nan 8.230 nan 0.000 0.433 160 R N 0.066 120.561 120.500 -0.007 0.000 2.090 160 R HA -0.012 4.328 4.340 -0.000 0.000 0.228 160 R C 2.141 178.395 176.300 -0.076 0.000 1.110 160 R CA 1.229 57.295 56.100 -0.058 0.000 0.973 160 R CB -0.727 29.568 30.300 -0.008 0.000 0.869 160 R HN 0.374 nan 8.270 nan 0.000 0.440 161 I N 0.755 121.309 120.570 -0.028 0.000 2.315 161 I HA -0.227 3.942 4.170 -0.000 0.000 0.248 161 I C 2.206 178.313 176.117 -0.017 0.000 1.117 161 I CA 0.950 62.233 61.300 -0.027 0.000 1.404 161 I CB -0.267 37.743 38.000 0.016 0.000 1.071 161 I HN 0.022 nan 8.210 nan 0.000 0.419 162 L N 0.280 121.521 121.223 0.030 0.000 2.083 162 L HA -0.241 4.098 4.340 -0.000 0.000 0.209 162 L C 2.095 178.972 176.870 0.012 0.000 1.083 162 L CA 1.213 56.101 54.840 0.081 0.000 0.752 162 L CB -0.669 41.482 42.059 0.152 0.000 0.899 162 L HN 0.293 nan 8.230 nan 0.000 0.433 163 D N 0.225 120.613 120.400 -0.019 0.000 2.117 163 D HA -0.138 4.502 4.640 -0.000 0.000 0.198 163 D C 2.256 178.515 176.300 -0.068 0.000 0.982 163 D CA 1.230 55.216 54.000 -0.023 0.000 0.828 163 D CB -0.069 40.687 40.800 -0.074 0.000 0.967 163 D HN 0.296 nan 8.370 nan 0.000 0.464 164 I N 0.624 121.119 120.570 -0.125 0.000 2.142 164 I HA -0.241 3.928 4.170 -0.000 0.000 0.240 164 I C 2.473 178.520 176.117 -0.116 0.000 1.078 164 I CA 0.794 62.018 61.300 -0.127 0.000 1.343 164 I CB -0.200 37.730 38.000 -0.117 0.000 1.046 164 I HN -0.035 nan 8.210 nan 0.000 0.405 165 L N 0.220 121.335 121.223 -0.180 0.000 2.017 165 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 165 L C 2.638 179.121 176.870 -0.646 0.000 1.073 165 L CA 1.562 56.153 54.840 -0.415 0.000 0.745 165 L CB -0.665 41.230 42.059 -0.272 0.000 0.894 165 L HN 0.321 nan 8.230 nan 0.000 0.432 166 E N -0.243 119.661 120.200 -0.494 0.000 2.058 166 E HA -0.309 4.041 4.350 -0.000 0.000 0.194 166 E C 2.198 178.604 176.600 -0.325 0.000 0.997 166 E CA 1.666 57.628 56.400 -0.729 0.000 0.801 166 E CB -0.256 29.031 29.700 -0.689 0.000 0.746 166 E HN 0.430 nan 8.360 nan 0.000 0.450 167 Y N 1.679 121.725 120.300 -0.424 0.000 2.070 167 Y HA -0.256 4.294 4.550 -0.000 0.000 0.280 167 Y C 2.219 177.931 175.900 -0.314 0.000 1.148 167 Y CA 2.476 60.106 58.100 -0.783 0.000 1.125 167 Y CB -0.386 37.496 38.460 -0.963 0.000 0.975 167 Y HN 0.230 nan 8.280 nan 0.000 0.492 168 I N -2.150 118.373 120.570 -0.078 0.000 2.315 168 I HA -0.257 3.912 4.170 -0.000 0.000 0.248 168 I C 2.041 178.327 176.117 0.281 0.000 1.117 168 I CA 1.983 63.366 61.300 0.138 0.000 1.404 168 I CB -0.980 37.222 38.000 0.338 0.000 1.071 168 I HN 0.262 nan 8.210 nan 0.000 0.419 169 H N 0.860 120.024 119.070 0.156 0.000 2.353 169 H HA -0.055 4.501 4.556 -0.000 0.000 0.300 169 H C 1.768 177.220 175.328 0.207 0.000 1.090 169 H CA 1.011 57.223 56.048 0.273 0.000 1.327 169 H CB 0.106 30.007 29.762 0.231 0.000 1.383 169 H HN 0.361 nan 8.280 nan 0.000 0.508 170 E N 0.587 120.865 120.200 0.130 0.000 2.418 170 E HA -0.080 4.270 4.350 -0.000 0.000 0.197 170 E C 0.491 176.898 176.600 -0.321 0.000 1.026 170 E CA 0.825 57.204 56.400 -0.035 0.000 0.862 170 E CB 0.031 29.724 29.700 -0.012 0.000 0.799 170 E HN 0.653 nan 8.360 nan 0.000 0.518 171 H N 0.259 119.203 119.070 -0.210 0.000 2.488 171 H HA 0.183 4.739 4.556 -0.000 0.000 0.294 171 H C -0.145 175.144 175.328 -0.065 0.000 1.088 171 H CA -0.002 55.922 56.048 -0.207 0.000 1.086 171 H CB 0.090 29.612 29.762 -0.400 0.000 1.569 171 H HN 0.089 nan 8.280 nan 0.000 0.548 172 E N -1.729 118.414 120.200 -0.095 0.000 3.286 172 E HA -0.275 4.075 4.350 -0.000 0.000 0.292 172 E C -0.879 175.467 176.600 -0.424 0.000 0.928 172 E CA 0.545 56.678 56.400 -0.444 0.000 0.982 172 E CB -1.558 27.823 29.700 -0.530 0.000 1.500 172 E HN 0.468 nan 8.360 nan 0.000 0.441 173 Y N -0.547 119.862 120.300 0.182 0.000 2.524 173 Y HA 0.545 5.094 4.550 -0.000 0.000 0.344 173 Y C 0.401 176.602 175.900 0.500 0.000 1.012 173 Y CA -0.796 57.494 58.100 0.317 0.000 1.068 173 Y CB 1.737 40.409 38.460 0.352 0.000 1.249 173 Y HN -0.045 nan 8.280 nan 0.000 0.468 174 V N -0.899 119.368 119.914 0.588 0.000 2.769 174 V HA 0.396 4.516 4.120 -0.000 0.000 0.312 174 V C 0.234 176.543 176.094 0.360 0.000 1.061 174 V CA -0.568 61.995 62.300 0.438 0.000 0.931 174 V CB 1.840 33.776 31.823 0.189 0.000 1.010 174 V HN 1.009 nan 8.190 nan 0.000 0.433 175 H N 3.027 122.219 119.070 0.203 0.000 2.329 175 H HA 0.132 4.688 4.556 -0.000 0.000 0.306 175 H C 1.810 177.157 175.328 0.031 0.000 1.062 175 H CA 2.246 58.317 56.048 0.040 0.000 1.364 175 H CB 0.504 30.237 29.762 -0.049 0.000 1.409 175 H HN 1.366 nan 8.280 nan 0.000 0.519 176 G N 0.817 109.737 108.800 0.200 0.000 2.168 176 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.263 176 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.263 176 G C 0.188 175.167 174.900 0.133 0.000 0.977 176 G CA 0.867 46.041 45.100 0.123 0.000 0.659 176 G HN 0.573 nan 8.290 nan 0.000 0.533 177 D N -0.419 120.155 120.400 0.291 0.000 3.078 177 D HA 0.269 4.909 4.640 -0.000 0.000 0.363 177 D C 0.391 176.861 176.300 0.284 0.000 1.391 177 D CA -0.546 53.599 54.000 0.243 0.000 0.754 177 D CB -0.297 40.557 40.800 0.091 0.000 1.238 177 D HN 0.263 nan 8.370 nan 0.000 0.500 178 I N 2.051 122.707 120.570 0.144 0.000 2.533 178 I HA 0.164 4.334 4.170 -0.000 0.000 0.284 178 I C 0.697 176.755 176.117 -0.098 0.000 1.109 178 I CA 0.628 61.879 61.300 -0.081 0.000 1.412 178 I CB 0.367 38.299 38.000 -0.113 0.000 1.396 178 I HN 0.060 nan 8.210 nan 0.000 0.543 179 K N 4.304 124.650 120.400 -0.090 0.000 2.642 179 K HA 0.662 4.982 4.320 -0.000 0.000 0.290 179 K C -0.019 176.612 176.600 0.052 0.000 1.006 179 K CA -0.637 55.558 56.287 -0.154 0.000 0.869 179 K CB 0.978 33.417 32.500 -0.101 0.000 1.499 179 K HN 0.271 nan 8.250 nan 0.000 0.403 180 A N 0.933 123.835 122.820 0.137 0.000 1.978 180 A HA -0.182 4.137 4.320 -0.000 0.000 0.220 180 A C 2.049 179.659 177.584 0.042 0.000 1.170 180 A CA 2.375 54.464 52.037 0.086 0.000 0.636 180 A CB -1.063 17.940 19.000 0.005 0.000 0.810 180 A HN 0.851 nan 8.150 nan 0.000 0.448 181 S N -0.443 115.297 115.700 0.067 0.000 2.481 181 S HA -0.044 4.426 4.470 -0.000 0.000 0.231 181 S C 1.137 175.768 174.600 0.053 0.000 0.996 181 S CA 1.038 59.278 58.200 0.068 0.000 0.942 181 S CB -0.340 62.915 63.200 0.091 0.000 0.768 181 S HN 0.512 nan 8.310 nan 0.000 0.520 182 N N 0.888 119.611 118.700 0.039 0.000 2.230 182 N HA 0.355 5.095 4.740 -0.000 0.000 0.202 182 N C -0.856 174.638 175.510 -0.027 0.000 1.119 182 N CA 0.112 53.172 53.050 0.018 0.000 0.851 182 N CB 0.340 38.840 38.487 0.022 0.000 0.990 182 N HN 0.446 nan 8.380 nan 0.000 0.497 183 L N 1.319 122.525 121.223 -0.027 0.000 2.318 183 L HA 0.431 4.771 4.340 -0.000 0.000 0.277 183 L C -0.963 175.869 176.870 -0.064 0.000 1.008 183 L CA -0.594 54.209 54.840 -0.061 0.000 0.846 183 L CB 1.313 43.330 42.059 -0.070 0.000 1.220 183 L HN -0.244 nan 8.230 nan 0.000 0.423 184 L N 4.008 125.165 121.223 -0.110 0.000 2.329 184 L HA 0.527 4.867 4.340 -0.000 0.000 0.279 184 L C -0.107 176.685 176.870 -0.130 0.000 1.014 184 L CA -0.128 54.646 54.840 -0.110 0.000 0.814 184 L CB 1.852 43.838 42.059 -0.122 0.000 1.257 184 L HN 0.387 nan 8.230 nan 0.000 0.424 185 L N 2.522 123.735 121.223 -0.016 0.000 2.418 185 L HA 0.283 4.623 4.340 -0.000 0.000 0.265 185 L C 0.759 177.703 176.870 0.124 0.000 1.143 185 L CA -0.445 54.412 54.840 0.029 0.000 0.809 185 L CB 0.449 42.519 42.059 0.018 0.000 1.124 185 L HN 0.645 nan 8.230 nan 0.000 0.456 186 N N 0.890 119.681 118.700 0.152 0.000 2.454 186 N HA -0.155 4.585 4.740 -0.000 0.000 0.260 186 N C 0.668 176.295 175.510 0.194 0.000 1.218 186 N CA 0.254 53.433 53.050 0.215 0.000 0.904 186 N CB 0.580 39.162 38.487 0.159 0.000 1.065 186 N HN 0.535 nan 8.380 nan 0.000 0.462 187 Y N 4.457 124.815 120.300 0.097 0.000 2.207 187 Y HA -0.258 4.292 4.550 -0.000 0.000 0.287 187 Y C 2.252 178.163 175.900 0.019 0.000 1.156 187 Y CA 2.826 60.951 58.100 0.043 0.000 1.182 187 Y CB -0.165 38.297 38.460 0.004 0.000 0.979 187 Y HN 0.739 nan 8.280 nan 0.000 0.521 188 K N -0.343 120.038 120.400 -0.032 0.000 2.284 188 K HA 0.164 4.484 4.320 -0.000 0.000 0.198 188 K C 0.463 177.019 176.600 -0.074 0.000 1.048 188 K CA 0.864 57.087 56.287 -0.106 0.000 0.987 188 K CB -0.183 32.304 32.500 -0.022 0.000 0.800 188 K HN 0.319 nan 8.250 nan 0.000 0.486 189 N N 0.398 119.078 118.700 -0.034 0.000 2.491 189 N HA 0.234 4.974 4.740 -0.000 0.000 0.274 189 N C -2.695 172.782 175.510 -0.054 0.000 1.023 189 N CA -2.350 50.669 53.050 -0.051 0.000 0.902 189 N CB 2.360 40.809 38.487 -0.063 0.000 1.267 189 N HN -0.086 nan 8.380 nan 0.000 0.503 190 P HA 0.131 nan 4.420 nan 0.000 0.245 190 P C -0.242 177.011 177.300 -0.079 0.000 1.212 190 P CA 0.505 63.571 63.100 -0.056 0.000 0.774 190 P CB 0.590 32.259 31.700 -0.052 0.000 0.999 191 D N -0.621 119.720 120.400 -0.098 0.000 2.369 191 D HA 0.081 4.721 4.640 -0.000 0.000 0.211 191 D C 0.432 176.628 176.300 -0.174 0.000 1.077 191 D CA 0.362 54.296 54.000 -0.110 0.000 0.842 191 D CB 0.485 41.236 40.800 -0.081 0.000 0.947 191 D HN 0.323 nan 8.370 nan 0.000 0.509 192 Q N 0.951 120.600 119.800 -0.253 0.000 2.341 192 Q HA 0.415 4.755 4.340 -0.000 0.000 0.268 192 Q C -0.911 174.990 176.000 -0.166 0.000 1.013 192 Q CA -0.409 55.066 55.803 -0.546 0.000 0.798 192 Q CB 3.299 31.533 28.738 -0.840 0.000 1.253 192 Q HN -0.110 nan 8.270 nan 0.000 0.457 193 V N 3.994 123.892 119.914 -0.026 0.000 2.472 193 V HA 0.482 4.602 4.120 -0.000 0.000 0.290 193 V C -1.551 174.567 176.094 0.040 0.000 1.037 193 V CA -0.341 61.979 62.300 0.033 0.000 0.908 193 V CB 0.901 32.697 31.823 -0.044 0.000 0.985 193 V HN 0.636 nan 8.190 nan 0.000 0.454 194 Y N 5.059 125.260 120.300 -0.164 0.000 2.446 194 Y HA 0.596 5.146 4.550 -0.000 0.000 0.345 194 Y C -0.233 175.546 175.900 -0.202 0.000 0.984 194 Y CA -0.769 57.205 58.100 -0.211 0.000 1.058 194 Y CB 2.027 40.110 38.460 -0.628 0.000 1.220 194 Y HN 0.588 nan 8.280 nan 0.000 0.455 195 L N 5.449 126.689 121.223 0.027 0.000 2.264 195 L HA 0.703 5.043 4.340 -0.000 0.000 0.289 195 L C -0.475 176.454 176.870 0.097 0.000 1.044 195 L CA -0.463 54.353 54.840 -0.040 0.000 0.807 195 L CB 0.365 42.333 42.059 -0.152 0.000 1.192 195 L HN 0.485 nan 8.230 nan 0.000 0.425 196 V N 1.517 121.452 119.914 0.035 0.000 3.234 196 V HA 0.715 4.834 4.120 -0.000 0.000 0.317 196 V C -0.522 175.552 176.094 -0.034 0.000 1.147 196 V CA -0.745 61.654 62.300 0.164 0.000 1.037 196 V CB 1.540 33.500 31.823 0.228 0.000 1.148 196 V HN 0.846 nan 8.190 nan 0.000 0.455 197 D N -0.224 120.189 120.400 0.022 0.000 4.693 197 D HA -0.187 4.452 4.640 -0.000 0.000 0.242 197 D C -1.013 174.981 176.300 -0.511 0.000 1.084 197 D CA 0.843 54.794 54.000 -0.081 0.000 1.227 197 D CB -0.956 39.824 40.800 -0.032 0.000 0.779 197 D HN 0.825 nan 8.370 nan 0.000 0.380 198 Y N 0.530 120.739 120.300 -0.153 0.000 2.696 198 Y HA 0.375 4.925 4.550 -0.000 0.000 0.260 198 Y C 2.103 177.885 175.900 -0.196 0.000 1.165 198 Y CA 0.041 57.900 58.100 -0.401 0.000 1.189 198 Y CB 1.042 39.032 38.460 -0.784 0.000 1.180 198 Y HN 0.400 nan 8.280 nan 0.000 0.538 199 G N 0.769 109.564 108.800 -0.007 0.000 2.448 199 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.219 199 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.219 199 G C 1.221 176.138 174.900 0.028 0.000 1.127 199 G CA 1.269 46.396 45.100 0.046 0.000 0.766 199 G HN 0.470 nan 8.290 nan 0.000 0.552 200 L N -1.951 119.245 121.223 -0.045 0.000 3.014 200 L HA 0.795 5.134 4.340 -0.000 0.000 0.263 200 L C 0.961 177.826 176.870 -0.008 0.000 1.207 200 L CA -0.608 54.221 54.840 -0.018 0.000 1.017 200 L CB 0.142 42.177 42.059 -0.040 0.000 1.360 200 L HN 0.020 nan 8.230 nan 0.000 0.560 201 A N 0.307 123.111 122.820 -0.026 0.000 2.466 201 A HA 0.352 4.672 4.320 -0.000 0.000 0.238 201 A C -1.032 176.752 177.584 0.334 0.000 1.074 201 A CA 0.209 52.286 52.037 0.067 0.000 0.774 201 A CB -0.054 18.918 19.000 -0.048 0.000 1.015 201 A HN 0.490 nan 8.150 nan 0.000 0.498 202 Y N 0.808 121.267 120.300 0.265 0.000 2.406 202 Y HA 0.503 5.053 4.550 -0.000 0.000 0.340 202 Y C 0.377 176.376 175.900 0.165 0.000 0.975 202 Y CA -0.828 57.401 58.100 0.215 0.000 1.056 202 Y CB 1.387 39.919 38.460 0.120 0.000 1.210 202 Y HN 0.723 nan 8.280 nan 0.000 0.448 203 R N 5.908 125.991 120.500 -0.696 0.000 2.608 203 R HA 0.059 4.399 4.340 -0.000 0.000 0.277 203 R C -0.037 175.614 176.300 -1.082 0.000 1.341 203 R CA -0.048 55.441 56.100 -1.019 0.000 1.199 203 R CB -0.206 29.525 30.300 -0.948 0.000 1.156 203 R HN 0.898 nan 8.270 nan 0.000 0.558 204 Y N -0.058 119.779 120.300 -0.772 0.000 2.439 204 Y HA 0.050 4.600 4.550 -0.000 0.000 0.292 204 Y C 0.791 176.358 175.900 -0.554 0.000 1.130 204 Y CA -0.019 57.742 58.100 -0.564 0.000 1.254 204 Y CB 0.191 38.444 38.460 -0.344 0.000 1.000 204 Y HN 0.246 nan 8.280 nan 0.000 0.554 205 C N 4.672 123.191 119.300 -1.302 0.000 3.163 205 C HA 0.446 4.906 4.460 -0.000 0.000 0.228 205 C C -2.471 172.164 174.990 -0.591 0.000 1.593 205 C CA -2.273 56.175 59.018 -0.950 0.000 1.489 205 C CB -1.062 25.930 27.740 -1.247 0.000 2.294 205 C HN 0.249 nan 8.230 nan 0.000 0.508 206 P HA 0.144 nan 4.420 nan 0.000 0.271 206 P C 0.109 177.278 177.300 -0.219 0.000 1.226 206 P CA 1.463 64.371 63.100 -0.321 0.000 0.765 206 P CB 0.254 31.799 31.700 -0.259 0.000 0.835 207 E N 2.371 122.456 120.200 -0.191 0.000 2.586 207 E HA -0.246 4.104 4.350 -0.000 0.000 0.259 207 E C 0.891 177.420 176.600 -0.118 0.000 1.107 207 E CA 0.562 56.884 56.400 -0.130 0.000 0.754 207 E CB -2.194 27.450 29.700 -0.092 0.000 1.335 207 E HN 0.921 nan 8.360 nan 0.000 0.411 208 G N -1.071 107.634 108.800 -0.157 0.000 2.155 208 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.257 208 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.257 208 G C 0.271 175.125 174.900 -0.077 0.000 0.983 208 G CA 0.306 45.335 45.100 -0.118 0.000 0.676 208 G HN 0.401 nan 8.290 nan 0.000 0.528 209 V N 2.195 122.052 119.914 -0.095 0.000 2.328 209 V HA 0.360 4.480 4.120 -0.000 0.000 0.278 209 V C 0.730 176.811 176.094 -0.022 0.000 1.021 209 V CA -1.295 60.987 62.300 -0.030 0.000 0.838 209 V CB 1.291 33.099 31.823 -0.026 0.000 0.999 209 V HN 0.398 nan 8.190 nan 0.000 0.447 210 H N 4.273 123.332 119.070 -0.019 0.000 2.848 210 H HA 0.163 4.719 4.556 -0.000 0.000 0.341 210 H C 0.348 175.728 175.328 0.086 0.000 1.060 210 H CA -0.256 55.817 56.048 0.041 0.000 1.444 210 H CB 1.056 30.879 29.762 0.102 0.000 1.446 210 H HN 0.662 nan 8.280 nan 0.000 0.583 211 K N 3.060 123.607 120.400 0.245 0.000 2.451 211 K HA 0.238 4.558 4.320 -0.000 0.000 0.280 211 K C -0.773 176.148 176.600 0.535 0.000 1.020 211 K CA -0.171 56.311 56.287 0.324 0.000 1.008 211 K CB 0.191 32.884 32.500 0.321 0.000 0.917 211 K HN 0.603 nan 8.250 nan 0.000 0.478 212 A N 4.486 127.508 122.820 0.337 0.000 2.407 212 A HA 0.131 4.450 4.320 -0.000 0.000 0.248 212 A C -0.851 176.896 177.584 0.273 0.000 1.082 212 A CA -0.371 51.843 52.037 0.295 0.000 0.785 212 A CB -0.175 18.923 19.000 0.164 0.000 1.020 212 A HN 0.790 nan 8.150 nan 0.000 0.489 213 Y N 1.389 121.705 120.300 0.027 0.000 2.544 213 Y HA 0.343 4.892 4.550 -0.000 0.000 0.330 213 Y C 0.372 176.153 175.900 -0.198 0.000 1.136 213 Y CA 1.008 58.894 58.100 -0.357 0.000 1.417 213 Y CB 0.083 38.273 38.460 -0.450 0.000 1.229 213 Y HN 0.900 nan 8.280 nan 0.000 0.532 214 A N 5.047 127.520 122.820 -0.579 0.000 2.491 214 A HA 0.706 5.025 4.320 -0.000 0.000 0.293 214 A C -1.368 175.935 177.584 -0.469 0.000 1.047 214 A CA -0.353 51.470 52.037 -0.357 0.000 0.735 214 A CB 0.312 19.226 19.000 -0.142 0.000 1.281 214 A HN 1.116 nan 8.150 nan 0.000 0.398 215 A N 2.174 124.779 122.820 -0.358 0.000 2.347 215 A HA 0.563 4.883 4.320 -0.000 0.000 0.287 215 A C -0.379 177.102 177.584 -0.172 0.000 1.199 215 A CA -0.045 51.826 52.037 -0.277 0.000 0.851 215 A CB -0.038 18.856 19.000 -0.177 0.000 1.118 215 A HN 0.745 nan 8.150 nan 0.000 0.525 216 D N 3.673 123.974 120.400 -0.166 0.000 2.303 216 D HA 0.448 5.087 4.640 -0.000 0.000 0.236 216 D C -1.976 174.265 176.300 -0.098 0.000 1.068 216 D CA -2.128 51.804 54.000 -0.113 0.000 0.830 216 D CB 1.795 42.530 40.800 -0.108 0.000 1.109 216 D HN 0.140 nan 8.370 nan 0.000 0.496 217 P HA -0.065 nan 4.420 nan 0.000 0.222 217 P C 0.691 177.966 177.300 -0.041 0.000 1.147 217 P CA 1.046 64.116 63.100 -0.051 0.000 0.790 217 P CB 0.331 32.013 31.700 -0.030 0.000 0.780 218 K N -0.567 119.807 120.400 -0.044 0.000 2.228 218 K HA 0.028 4.347 4.320 -0.000 0.000 0.202 218 K C 2.046 178.618 176.600 -0.046 0.000 1.051 218 K CA 0.749 57.016 56.287 -0.034 0.000 0.960 218 K CB -0.065 32.417 32.500 -0.031 0.000 0.743 218 K HN 0.079 nan 8.250 nan 0.000 0.458 219 R N 0.118 120.571 120.500 -0.078 0.000 2.276 219 R HA 0.116 4.456 4.340 -0.000 0.000 0.196 219 R C 0.253 176.481 176.300 -0.120 0.000 0.961 219 R CA -0.110 55.928 56.100 -0.104 0.000 1.024 219 R CB -0.057 30.156 30.300 -0.146 0.000 0.940 219 R HN 0.100 nan 8.270 nan 0.000 0.480 220 C N 2.405 121.629 119.300 -0.127 0.000 2.590 220 C HA -0.016 4.444 4.460 -0.000 0.000 0.411 220 C C 0.739 175.638 174.990 -0.151 0.000 1.420 220 C CA 0.176 59.052 59.018 -0.237 0.000 1.643 220 C CB -0.960 26.658 27.740 -0.204 0.000 2.528 220 C HN 0.697 nan 8.230 nan 0.000 0.606 221 H N 0.321 119.373 119.070 -0.030 0.000 2.839 221 H HA -0.132 4.424 4.556 -0.000 0.000 0.298 221 H C -0.015 175.260 175.328 -0.088 0.000 1.224 221 H CA 0.793 56.807 56.048 -0.056 0.000 1.144 221 H CB -1.477 28.314 29.762 0.048 0.000 1.372 221 H HN 0.743 nan 8.280 nan 0.000 0.408 222 D N 0.296 120.661 120.400 -0.057 0.000 2.357 222 D HA 0.458 5.098 4.640 -0.000 0.000 0.242 222 D C 1.521 177.791 176.300 -0.049 0.000 1.153 222 D CA 1.604 55.577 54.000 -0.045 0.000 0.918 222 D CB 1.007 41.765 40.800 -0.070 0.000 1.181 222 D HN 0.643 nan 8.370 nan 0.000 0.435 223 G N 0.294 109.087 108.800 -0.013 0.000 2.660 223 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.215 223 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.215 223 G C -0.508 174.419 174.900 0.045 0.000 1.345 223 G CA -0.387 44.724 45.100 0.019 0.000 0.877 223 G HN 0.519 nan 8.290 nan 0.000 0.549 224 T N 1.135 115.749 114.554 0.101 0.000 2.728 224 T HA 0.382 4.732 4.350 -0.000 0.000 0.296 224 T C 1.852 176.588 174.700 0.059 0.000 0.940 224 T CA 0.454 62.623 62.100 0.114 0.000 1.013 224 T CB 1.388 70.398 68.868 0.238 0.000 0.912 224 T HN 0.834 nan 8.240 nan 0.000 0.484 225 I N 3.516 124.098 120.570 0.020 0.000 2.143 225 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 225 I C 2.547 178.678 176.117 0.022 0.000 1.068 225 I CA 1.845 63.166 61.300 0.035 0.000 1.326 225 I CB -0.074 37.956 38.000 0.051 0.000 1.028 225 I HN 0.765 nan 8.210 nan 0.000 0.412 226 E N -0.533 119.604 120.200 -0.104 0.000 2.204 226 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 226 E C 1.761 178.311 176.600 -0.085 0.000 0.989 226 E CA 1.458 57.794 56.400 -0.106 0.000 0.824 226 E CB -0.617 28.823 29.700 -0.433 0.000 0.756 226 E HN 0.547 nan 8.360 nan 0.000 0.477 227 F N 1.272 121.351 119.950 0.215 0.000 2.720 227 F HA 0.243 4.769 4.527 -0.000 0.000 0.301 227 F C 1.365 177.336 175.800 0.285 0.000 1.103 227 F CA -0.339 57.823 58.000 0.269 0.000 1.291 227 F CB -0.181 38.926 39.000 0.177 0.000 1.086 227 F HN -0.209 nan 8.300 nan 0.000 0.592 228 T N 1.135 115.837 114.554 0.246 0.000 2.855 228 T HA 0.215 4.565 4.350 -0.000 0.000 0.314 228 T C 0.700 175.477 174.700 0.129 0.000 1.077 228 T CA -0.130 62.023 62.100 0.089 0.000 1.095 228 T CB 0.397 69.180 68.868 -0.141 0.000 0.987 228 T HN 0.318 nan 8.240 nan 0.000 0.546 229 S N 3.305 119.056 115.700 0.085 0.000 2.614 229 S HA 0.243 4.713 4.470 -0.000 0.000 0.265 229 S C 1.658 176.339 174.600 0.134 0.000 1.303 229 S CA -0.754 57.535 58.200 0.149 0.000 1.000 229 S CB 0.308 63.563 63.200 0.092 0.000 0.935 229 S HN 0.644 nan 8.310 nan 0.000 0.551 230 I N 0.808 121.504 120.570 0.209 0.000 2.286 230 I HA -0.177 3.993 4.170 -0.000 0.000 0.248 230 I C 1.976 178.167 176.117 0.123 0.000 1.115 230 I CA 1.372 62.792 61.300 0.200 0.000 1.392 230 I CB -0.428 37.650 38.000 0.130 0.000 1.065 230 I HN 0.663 nan 8.210 nan 0.000 0.418 231 D N 1.108 121.569 120.400 0.102 0.000 2.092 231 D HA -0.206 4.434 4.640 -0.000 0.000 0.193 231 D C 2.280 178.561 176.300 -0.031 0.000 0.994 231 D CA 1.811 55.854 54.000 0.071 0.000 0.828 231 D CB -0.237 40.663 40.800 0.167 0.000 0.963 231 D HN 0.377 nan 8.370 nan 0.000 0.450 232 A N 1.044 123.830 122.820 -0.058 0.000 1.902 232 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 232 A C 1.972 179.423 177.584 -0.222 0.000 1.181 232 A CA 1.434 53.382 52.037 -0.148 0.000 0.623 232 A CB -0.857 18.046 19.000 -0.163 0.000 0.818 232 A HN 0.312 nan 8.150 nan 0.000 0.443 233 H N 0.046 119.027 119.070 -0.149 0.000 2.387 233 H HA -0.073 4.483 4.556 -0.000 0.000 0.299 233 H C 1.174 176.250 175.328 -0.421 0.000 1.099 233 H CA 1.589 57.455 56.048 -0.304 0.000 1.315 233 H CB -0.111 29.591 29.762 -0.100 0.000 1.380 233 H HN 0.410 nan 8.280 nan 0.000 0.513 234 N N -0.154 118.482 118.700 -0.107 0.000 2.461 234 N HA -0.005 4.735 4.740 -0.000 0.000 0.188 234 N C 1.073 176.474 175.510 -0.182 0.000 1.134 234 N CA 0.816 53.794 53.050 -0.120 0.000 0.878 234 N CB 0.367 38.827 38.487 -0.046 0.000 0.972 234 N HN 0.510 nan 8.380 nan 0.000 0.456 235 G N -0.086 108.582 108.800 -0.220 0.000 2.147 235 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.244 235 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.244 235 G C -0.165 174.594 174.900 -0.235 0.000 1.005 235 G CA 0.217 45.191 45.100 -0.210 0.000 0.713 235 G HN 0.174 nan 8.290 nan 0.000 0.515 236 V N 0.790 120.544 119.914 -0.267 0.000 2.439 236 V HA 0.730 4.849 4.120 -0.000 0.000 0.282 236 V C 1.138 177.104 176.094 -0.213 0.000 1.039 236 V CA -0.448 61.633 62.300 -0.364 0.000 0.913 236 V CB 1.393 32.871 31.823 -0.575 0.000 0.983 236 V HN 1.211 nan 8.190 nan 0.000 0.460 237 A N 8.142 130.843 122.820 -0.199 0.000 2.565 237 A HA 0.360 4.680 4.320 -0.000 0.000 0.237 237 A C -1.917 175.633 177.584 -0.056 0.000 1.053 237 A CA -0.599 51.274 52.037 -0.274 0.000 0.755 237 A CB -0.438 18.370 19.000 -0.320 0.000 0.980 237 A HN 0.682 nan 8.150 nan 0.000 0.506 238 P HA 0.189 nan 4.420 nan 0.000 0.271 238 P C -0.097 177.258 177.300 0.090 0.000 1.216 238 P CA 0.140 63.258 63.100 0.030 0.000 0.776 238 P CB 1.156 32.867 31.700 0.018 0.000 0.881 239 S N 2.231 117.901 115.700 -0.051 0.000 2.841 239 S HA 0.449 4.919 4.470 -0.000 0.000 0.318 239 S C 1.231 175.576 174.600 -0.426 0.000 1.127 239 S CA -0.892 57.101 58.200 -0.344 0.000 0.883 239 S CB 1.537 64.373 63.200 -0.608 0.000 1.271 239 S HN 0.273 nan 8.310 nan 0.000 0.567 240 R N 0.809 120.901 120.500 -0.680 0.000 2.081 240 R HA -0.080 4.260 4.340 -0.000 0.000 0.235 240 R C 2.618 178.761 176.300 -0.263 0.000 1.131 240 R CA 1.877 57.555 56.100 -0.703 0.000 0.960 240 R CB -0.520 29.357 30.300 -0.705 0.000 0.856 240 R HN 0.798 nan 8.270 nan 0.000 0.436 241 R N 0.198 120.579 120.500 -0.199 0.000 2.105 241 R HA -0.058 4.281 4.340 -0.000 0.000 0.239 241 R C 2.203 178.477 176.300 -0.044 0.000 1.135 241 R CA 1.655 57.692 56.100 -0.104 0.000 0.967 241 R CB -0.882 29.370 30.300 -0.081 0.000 0.861 241 R HN 0.212 nan 8.270 nan 0.000 0.442 242 G N 1.286 110.071 108.800 -0.026 0.000 2.446 242 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.217 242 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.217 242 G C 0.789 175.717 174.900 0.047 0.000 1.168 242 G CA 1.094 46.209 45.100 0.025 0.000 0.771 242 G HN 0.286 nan 8.290 nan 0.000 0.551 243 D N 0.321 120.765 120.400 0.075 0.000 2.144 243 D HA -0.050 4.590 4.640 -0.000 0.000 0.199 243 D C 2.629 179.010 176.300 0.135 0.000 0.984 243 D CA 0.472 54.564 54.000 0.154 0.000 0.834 243 D CB -0.202 40.792 40.800 0.323 0.000 0.955 243 D HN 0.310 nan 8.370 nan 0.000 0.465 244 L N 0.355 121.653 121.223 0.126 0.000 2.156 244 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 244 L C 2.391 179.318 176.870 0.096 0.000 1.095 244 L CA 0.803 55.726 54.840 0.139 0.000 0.770 244 L CB -0.276 41.807 42.059 0.041 0.000 0.914 244 L HN 0.042 nan 8.230 nan 0.000 0.439 245 E N 1.073 121.257 120.200 -0.026 0.000 2.047 245 E HA -0.211 4.139 4.350 -0.000 0.000 0.191 245 E C 2.336 178.745 176.600 -0.318 0.000 0.987 245 E CA 1.142 57.428 56.400 -0.190 0.000 0.799 245 E CB 0.008 29.616 29.700 -0.153 0.000 0.752 245 E HN 0.426 nan 8.360 nan 0.000 0.449 246 I N 1.006 121.531 120.570 -0.075 0.000 2.151 246 I HA -0.292 3.878 4.170 -0.000 0.000 0.243 246 I C 2.593 178.684 176.117 -0.045 0.000 1.080 246 I CA 0.677 62.010 61.300 0.055 0.000 1.339 246 I CB -0.297 37.773 38.000 0.117 0.000 1.039 246 I HN 0.250 nan 8.210 nan 0.000 0.409 247 L N 1.252 122.437 121.223 -0.063 0.000 2.042 247 L HA -0.102 4.238 4.340 -0.000 0.000 0.210 247 L C 2.349 179.076 176.870 -0.239 0.000 1.076 247 L CA 2.248 56.998 54.840 -0.150 0.000 0.749 247 L CB -1.329 40.711 42.059 -0.030 0.000 0.893 247 L HN 0.211 nan 8.230 nan 0.000 0.432 248 G N -1.367 107.368 108.800 -0.108 0.000 2.476 248 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.218 248 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.218 248 G C 1.360 176.222 174.900 -0.063 0.000 1.164 248 G CA 1.183 46.230 45.100 -0.088 0.000 0.768 248 G HN 0.470 nan 8.290 nan 0.000 0.560 249 Y N 0.334 120.671 120.300 0.063 0.000 2.224 249 Y HA -0.060 4.490 4.550 -0.000 0.000 0.289 249 Y C 3.143 178.982 175.900 -0.102 0.000 1.146 249 Y CA -0.091 58.086 58.100 0.129 0.000 1.182 249 Y CB -1.216 37.473 38.460 0.381 0.000 0.983 249 Y HN 0.214 nan 8.280 nan 0.000 0.524 250 C N -0.141 118.974 119.300 -0.307 0.000 2.432 250 C HA -0.246 4.214 4.460 -0.000 0.000 0.277 250 C C 2.888 177.084 174.990 -1.324 0.000 1.249 250 C CA 1.132 59.476 59.018 -1.124 0.000 1.725 250 C CB -1.223 25.661 27.740 -1.426 0.000 2.028 250 C HN 0.550 nan 8.230 nan 0.000 0.477 251 M N 0.062 119.220 119.600 -0.738 0.000 2.080 251 M HA -0.161 4.319 4.480 -0.000 0.000 0.260 251 M C 2.016 178.288 176.300 -0.046 0.000 1.068 251 M CA 1.966 57.091 55.300 -0.291 0.000 1.109 251 M CB -0.529 31.956 32.600 -0.191 0.000 1.342 251 M HN 0.373 nan 8.290 nan 0.000 0.405 252 I N -0.167 120.392 120.570 -0.018 0.000 2.179 252 I HA -0.310 3.860 4.170 -0.000 0.000 0.242 252 I C 2.654 178.759 176.117 -0.020 0.000 1.088 252 I CA 1.397 62.730 61.300 0.054 0.000 1.357 252 I CB -0.436 37.593 38.000 0.048 0.000 1.051 252 I HN 0.317 nan 8.210 nan 0.000 0.409 253 Q N 0.623 120.383 119.800 -0.068 0.000 2.096 253 Q HA -0.232 4.108 4.340 -0.000 0.000 0.204 253 Q C 1.947 178.043 176.000 0.159 0.000 0.982 253 Q CA 2.062 57.861 55.803 -0.006 0.000 0.850 253 Q CB -0.279 28.477 28.738 0.030 0.000 0.901 253 Q HN 0.450 nan 8.270 nan 0.000 0.422 254 W N -0.030 121.309 121.300 0.064 0.000 2.418 254 W HA 0.035 4.694 4.660 -0.000 0.000 0.292 254 W C 1.949 178.605 176.519 0.228 0.000 1.213 254 W CA 0.440 57.886 57.345 0.167 0.000 1.283 254 W CB -0.849 28.762 29.460 0.252 0.000 1.119 254 W HN 0.231 nan 8.180 nan 0.000 0.542 255 L N -0.016 121.442 121.223 0.390 0.000 2.109 255 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 255 L C 2.476 179.464 176.870 0.197 0.000 1.086 255 L CA 2.046 57.078 54.840 0.320 0.000 0.760 255 L CB -0.868 41.431 42.059 0.398 0.000 0.910 255 L HN 0.004 nan 8.230 nan 0.000 0.437 256 T N -5.240 109.357 114.554 0.072 0.000 2.990 256 T HA 0.250 4.600 4.350 -0.000 0.000 0.250 256 T C 1.464 176.147 174.700 -0.028 0.000 1.041 256 T CA 0.509 62.590 62.100 -0.032 0.000 1.010 256 T CB 0.873 69.596 68.868 -0.241 0.000 1.003 256 T HN 0.380 nan 8.240 nan 0.000 0.499 257 G N 1.366 110.139 108.800 -0.045 0.000 2.179 257 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.260 257 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.260 257 G C -0.003 174.532 174.900 -0.608 0.000 0.977 257 G CA 0.409 45.357 45.100 -0.253 0.000 0.641 257 G HN 0.802 nan 8.290 nan 0.000 0.533 258 H N -1.464 117.579 119.070 -0.044 0.000 2.990 258 H HA 0.708 5.264 4.556 -0.000 0.000 0.343 258 H C -0.660 174.513 175.328 -0.258 0.000 1.270 258 H CA -0.641 55.326 56.048 -0.135 0.000 1.118 258 H CB 1.581 31.242 29.762 -0.168 0.000 1.861 258 H HN 0.158 nan 8.280 nan 0.000 0.544 259 L N 1.182 122.243 121.223 -0.270 0.000 2.422 259 L HA 0.255 4.595 4.340 -0.000 0.000 0.264 259 L C -1.789 174.588 176.870 -0.822 0.000 0.984 259 L CA -1.900 52.504 54.840 -0.726 0.000 0.819 259 L CB 3.074 44.553 42.059 -0.967 0.000 1.330 259 L HN 0.302 nan 8.230 nan 0.000 0.410 260 P HA -0.152 nan 4.420 nan 0.000 0.218 260 P C 0.683 177.902 177.300 -0.136 0.000 1.148 260 P CA 1.388 64.222 63.100 -0.442 0.000 0.822 260 P CB 0.016 31.514 31.700 -0.337 0.000 0.784 261 W N 0.378 121.703 121.300 0.042 0.000 3.353 261 W HA 0.243 4.902 4.660 -0.000 0.000 0.304 261 W C 1.304 177.904 176.519 0.135 0.000 1.273 261 W CA -0.144 57.289 57.345 0.146 0.000 1.773 261 W CB -1.481 27.953 29.460 -0.044 0.000 1.095 261 W HN 0.071 nan 8.180 nan 0.000 0.676 262 E N 0.504 120.673 120.200 -0.052 0.000 2.333 262 E HA -0.209 4.141 4.350 -0.000 0.000 0.198 262 E C 0.682 177.308 176.600 0.042 0.000 1.007 262 E CA 1.461 57.853 56.400 -0.014 0.000 0.845 262 E CB -0.465 29.176 29.700 -0.097 0.000 0.766 262 E HN 0.189 nan 8.360 nan 0.000 0.507 263 D N 0.591 121.021 120.400 0.051 0.000 2.340 263 D HA 0.012 4.651 4.640 -0.000 0.000 0.220 263 D C 0.095 176.379 176.300 -0.026 0.000 1.039 263 D CA 0.353 54.356 54.000 0.005 0.000 0.866 263 D CB 0.150 40.938 40.800 -0.021 0.000 0.913 263 D HN 0.089 nan 8.370 nan 0.000 0.523 264 N N 0.314 119.029 118.700 0.025 0.000 2.636 264 N HA 0.125 4.865 4.740 -0.000 0.000 0.287 264 N C 0.651 176.218 175.510 0.096 0.000 1.817 264 N CA -0.052 52.964 53.050 -0.056 0.000 0.842 264 N CB 0.141 38.367 38.487 -0.435 0.000 1.353 264 N HN -0.053 nan 8.380 nan 0.000 0.500 265 L N -0.150 121.125 121.223 0.087 0.000 2.552 265 L HA 0.090 4.430 4.340 -0.000 0.000 0.227 265 L C 1.562 178.451 176.870 0.033 0.000 1.146 265 L CA 0.720 55.612 54.840 0.087 0.000 0.858 265 L CB 0.069 42.164 42.059 0.061 0.000 0.969 265 L HN 0.096 nan 8.230 nan 0.000 0.451 266 K N -0.606 119.798 120.400 0.008 0.000 2.426 266 K HA -0.020 4.300 4.320 -0.000 0.000 0.193 266 K C 0.180 176.763 176.600 -0.029 0.000 1.028 266 K CA 0.172 56.449 56.287 -0.016 0.000 1.047 266 K CB 0.180 32.667 32.500 -0.021 0.000 0.821 266 K HN 0.014 nan 8.250 nan 0.000 0.513 267 D N 0.733 121.125 120.400 -0.013 0.000 2.477 267 D HA 0.130 4.770 4.640 -0.000 0.000 0.239 267 D C -2.118 174.173 176.300 -0.016 0.000 1.102 267 D CA -2.549 51.444 54.000 -0.010 0.000 0.901 267 D CB 1.473 42.275 40.800 0.004 0.000 1.026 267 D HN -0.168 nan 8.370 nan 0.000 0.515 268 P HA -0.121 nan 4.420 nan 0.000 0.216 268 P C 1.082 178.235 177.300 -0.245 0.000 1.150 268 P CA 1.112 64.008 63.100 -0.340 0.000 0.837 268 P CB 0.421 31.585 31.700 -0.893 0.000 0.786 269 K N -1.315 119.012 120.400 -0.121 0.000 2.057 269 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 269 K C 2.325 178.890 176.600 -0.057 0.000 1.049 269 K CA 1.428 57.699 56.287 -0.028 0.000 0.931 269 K CB -0.851 31.655 32.500 0.011 0.000 0.714 269 K HN 0.186 nan 8.250 nan 0.000 0.440 270 Y N 1.949 122.182 120.300 -0.111 0.000 2.145 270 Y HA -0.247 4.303 4.550 -0.000 0.000 0.286 270 Y C 2.000 177.818 175.900 -0.137 0.000 1.145 270 Y CA 1.134 59.180 58.100 -0.090 0.000 1.148 270 Y CB -0.339 38.093 38.460 -0.045 0.000 0.981 270 Y HN -0.257 nan 8.280 nan 0.000 0.507 271 V N 1.736 121.501 119.914 -0.248 0.000 2.287 271 V HA -0.321 3.798 4.120 -0.000 0.000 0.248 271 V C 2.641 178.259 176.094 -0.794 0.000 1.053 271 V CA 2.341 64.360 62.300 -0.468 0.000 1.027 271 V CB -0.852 30.831 31.823 -0.233 0.000 0.646 271 V HN 0.430 nan 8.190 nan 0.000 0.447 272 R N 0.286 120.312 120.500 -0.792 0.000 2.082 272 R HA -0.205 4.135 4.340 -0.000 0.000 0.234 272 R C 2.064 178.090 176.300 -0.458 0.000 1.136 272 R CA 2.347 57.973 56.100 -0.790 0.000 0.935 272 R CB -0.537 29.505 30.300 -0.430 0.000 0.842 272 R HN 0.481 nan 8.270 nan 0.000 0.430 273 D N -0.076 120.120 120.400 -0.339 0.000 2.178 273 D HA -0.131 4.509 4.640 -0.000 0.000 0.201 273 D C 1.839 177.951 176.300 -0.314 0.000 0.980 273 D CA 1.273 55.118 54.000 -0.257 0.000 0.842 273 D CB -0.261 40.430 40.800 -0.181 0.000 0.948 273 D HN 0.211 nan 8.370 nan 0.000 0.472 274 S N -0.050 115.377 115.700 -0.454 0.000 2.368 274 S HA -0.118 4.351 4.470 -0.000 0.000 0.224 274 S C 1.743 176.212 174.600 -0.217 0.000 1.029 274 S CA 0.997 58.971 58.200 -0.376 0.000 0.988 274 S CB 0.089 63.014 63.200 -0.457 0.000 0.838 274 S HN 0.108 nan 8.310 nan 0.000 0.462 275 K N 0.417 120.534 120.400 -0.473 0.000 2.097 275 K HA 0.067 4.387 4.320 -0.000 0.000 0.205 275 K C 1.987 178.541 176.600 -0.076 0.000 1.050 275 K CA 1.379 57.434 56.287 -0.388 0.000 0.938 275 K CB -0.258 31.880 32.500 -0.602 0.000 0.718 275 K HN 0.417 nan 8.250 nan 0.000 0.442 276 I N 0.675 121.168 120.570 -0.128 0.000 2.179 276 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 276 I C 2.678 178.765 176.117 -0.050 0.000 1.088 276 I CA 1.163 62.425 61.300 -0.064 0.000 1.357 276 I CB -0.184 37.763 38.000 -0.088 0.000 1.051 276 I HN 0.148 nan 8.210 nan 0.000 0.409 277 R N 0.202 120.628 120.500 -0.123 0.000 2.081 277 R HA -0.209 4.130 4.340 -0.000 0.000 0.235 277 R C 2.286 178.514 176.300 -0.120 0.000 1.131 277 R CA 1.774 57.770 56.100 -0.174 0.000 0.960 277 R CB -0.262 29.845 30.300 -0.321 0.000 0.856 277 R HN 0.244 nan 8.270 nan 0.000 0.436 278 Y N 0.098 120.435 120.300 0.061 0.000 2.516 278 Y HA 0.025 4.575 4.550 -0.000 0.000 0.291 278 Y C 2.407 178.388 175.900 0.135 0.000 1.131 278 Y CA 0.880 59.058 58.100 0.131 0.000 1.281 278 Y CB -0.191 38.414 38.460 0.242 0.000 1.013 278 Y HN 0.081 nan 8.280 nan 0.000 0.554 279 R N 0.348 120.986 120.500 0.229 0.000 2.075 279 R HA -0.143 4.197 4.340 -0.000 0.000 0.226 279 R C 1.966 178.329 176.300 0.104 0.000 1.114 279 R CA 1.373 57.571 56.100 0.164 0.000 0.972 279 R CB -0.001 30.372 30.300 0.122 0.000 0.869 279 R HN 0.145 nan 8.270 nan 0.000 0.437 280 E N 0.773 121.013 120.200 0.068 0.000 2.153 280 E HA -0.134 4.215 4.350 -0.000 0.000 0.194 280 E C -0.300 176.331 176.600 0.052 0.000 0.988 280 E CA 0.969 57.391 56.400 0.037 0.000 0.811 280 E CB 0.048 29.750 29.700 0.003 0.000 0.746 280 E HN 0.145 nan 8.360 nan 0.000 0.466 281 N N -0.309 118.442 118.700 0.086 0.000 2.690 281 N HA 0.163 4.903 4.740 -0.000 0.000 0.255 281 N C -0.076 175.545 175.510 0.183 0.000 1.195 281 N CA -0.123 52.990 53.050 0.106 0.000 0.790 281 N CB 0.078 38.610 38.487 0.076 0.000 1.216 281 N HN 0.031 nan 8.380 nan 0.000 0.528 282 I N 0.919 121.585 120.570 0.161 0.000 2.394 282 I HA -0.154 4.016 4.170 -0.000 0.000 0.251 282 I C 2.150 178.369 176.117 0.171 0.000 1.136 282 I CA 0.970 62.380 61.300 0.182 0.000 1.425 282 I CB 0.059 38.143 38.000 0.140 0.000 1.079 282 I HN 0.508 nan 8.210 nan 0.000 0.425 283 A N 0.737 123.639 122.820 0.136 0.000 1.933 283 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 283 A C 2.504 180.176 177.584 0.148 0.000 1.175 283 A CA 2.180 54.289 52.037 0.120 0.000 0.628 283 A CB -0.769 18.285 19.000 0.089 0.000 0.814 283 A HN 0.523 nan 8.150 nan 0.000 0.444 284 S N -0.562 115.249 115.700 0.186 0.000 2.406 284 S HA -0.079 4.391 4.470 -0.000 0.000 0.228 284 S C 1.823 176.602 174.600 0.298 0.000 1.020 284 S CA 1.218 59.560 58.200 0.236 0.000 0.965 284 S CB -0.505 62.839 63.200 0.240 0.000 0.798 284 S HN 0.433 nan 8.310 nan 0.000 0.488 285 L N 1.016 122.415 121.223 0.293 0.000 2.056 285 L HA 0.112 4.452 4.340 -0.000 0.000 0.207 285 L C 2.416 179.314 176.870 0.046 0.000 1.078 285 L CA 1.706 56.551 54.840 0.009 0.000 0.749 285 L CB -0.676 41.436 42.059 0.087 0.000 0.901 285 L HN 0.203 nan 8.230 nan 0.000 0.433 286 M N -0.715 118.988 119.600 0.171 0.000 2.132 286 M HA -0.158 4.322 4.480 -0.000 0.000 0.263 286 M C 1.886 178.334 176.300 0.247 0.000 1.065 286 M CA 1.366 56.833 55.300 0.279 0.000 1.122 286 M CB -1.352 31.364 32.600 0.193 0.000 1.365 286 M HN 0.265 nan 8.290 nan 0.000 0.411 287 D N 0.214 120.707 120.400 0.155 0.000 2.144 287 D HA -0.145 4.495 4.640 -0.000 0.000 0.200 287 D C 2.013 178.360 176.300 0.078 0.000 0.978 287 D CA 1.153 55.226 54.000 0.120 0.000 0.833 287 D CB -0.137 40.727 40.800 0.107 0.000 0.961 287 D HN 0.243 nan 8.370 nan 0.000 0.470 288 K N 0.515 120.941 120.400 0.042 0.000 2.062 288 K HA -0.023 4.297 4.320 -0.000 0.000 0.205 288 K C 1.901 178.422 176.600 -0.131 0.000 1.051 288 K CA 1.138 57.405 56.287 -0.033 0.000 0.941 288 K CB -0.366 32.093 32.500 -0.068 0.000 0.719 288 K HN 0.099 nan 8.250 nan 0.000 0.440 289 C N -0.282 118.896 119.300 -0.204 0.000 2.504 289 C HA 0.319 4.779 4.460 -0.000 0.000 0.279 289 C C 0.295 174.935 174.990 -0.583 0.000 1.358 289 C CA -0.540 58.207 59.018 -0.451 0.000 1.747 289 C CB -0.671 26.694 27.740 -0.626 0.000 2.037 289 C HN 0.211 nan 8.230 nan 0.000 0.503 290 F N 0.715 120.660 119.950 -0.008 0.000 2.522 290 F HA 0.506 5.032 4.527 -0.000 0.000 0.324 290 F C -2.352 173.455 175.800 0.012 0.000 1.077 290 F CA -2.812 55.195 58.000 0.011 0.000 0.944 290 F CB 0.030 39.041 39.000 0.019 0.000 1.175 290 F HN -0.241 nan 8.300 nan 0.000 0.468 291 P HA 0.180 nan 4.420 nan 0.000 0.269 291 P C -0.822 176.545 177.300 0.112 0.000 1.209 291 P CA -0.443 62.724 63.100 0.112 0.000 0.776 291 P CB 0.435 32.188 31.700 0.089 0.000 0.876 292 A N 3.256 126.123 122.820 0.078 0.000 2.591 292 A HA 0.272 4.592 4.320 -0.000 0.000 0.244 292 A C 1.437 179.054 177.584 0.055 0.000 1.031 292 A CA 0.680 52.756 52.037 0.065 0.000 0.767 292 A CB -1.502 17.527 19.000 0.048 0.000 0.942 292 A HN 0.898 nan 8.150 nan 0.000 0.514 293 A N 0.818 123.666 122.820 0.047 0.000 3.132 293 A HA -0.231 4.088 4.320 -0.000 0.000 0.266 293 A C 1.281 178.877 177.584 0.020 0.000 1.216 293 A CA 2.395 54.448 52.037 0.028 0.000 0.985 293 A CB -2.399 16.615 19.000 0.024 0.000 1.102 293 A HN 2.504 nan 8.150 nan 0.000 0.833 294 N N -0.856 117.867 118.700 0.037 0.000 2.203 294 N HA 0.649 5.388 4.740 -0.000 0.000 0.207 294 N C 0.591 176.083 175.510 -0.031 0.000 1.130 294 N CA 1.235 54.304 53.050 0.031 0.000 0.861 294 N CB 0.094 38.626 38.487 0.075 0.000 1.005 294 N HN 2.032 nan 8.380 nan 0.000 0.507 295 A N 1.730 124.492 122.820 -0.097 0.000 2.450 295 A HA 0.545 4.865 4.320 -0.000 0.000 0.255 295 A C -2.348 174.988 177.584 -0.413 0.000 1.096 295 A CA -0.925 50.863 52.037 -0.415 0.000 0.778 295 A CB -0.258 18.608 19.000 -0.224 0.000 1.031 295 A HN 0.331 nan 8.150 nan 0.000 0.494 296 P HA 0.222 nan 4.420 nan 0.000 0.276 296 P C 1.161 178.333 177.300 -0.214 0.000 1.253 296 P CA 0.186 63.105 63.100 -0.301 0.000 0.766 296 P CB 1.003 32.544 31.700 -0.265 0.000 0.845 297 G N 3.700 112.430 108.800 -0.116 0.000 2.469 297 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.220 297 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.220 297 G C 1.205 176.090 174.900 -0.026 0.000 1.136 297 G CA 0.466 45.530 45.100 -0.059 0.000 0.759 297 G HN 0.611 nan 8.290 nan 0.000 0.562 298 E N 0.765 120.953 120.200 -0.021 0.000 2.150 298 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 298 E C 2.356 178.988 176.600 0.053 0.000 0.985 298 E CA 0.654 57.067 56.400 0.022 0.000 0.814 298 E CB -0.398 29.314 29.700 0.019 0.000 0.752 298 E HN 0.377 nan 8.360 nan 0.000 0.466 299 I N 2.144 122.716 120.570 0.003 0.000 2.202 299 I HA -0.159 4.011 4.170 -0.000 0.000 0.242 299 I C 2.715 178.900 176.117 0.113 0.000 1.091 299 I CA 1.262 62.587 61.300 0.041 0.000 1.368 299 I CB -1.578 36.417 38.000 -0.009 0.000 1.058 299 I HN 0.144 nan 8.210 nan 0.000 0.410 300 A N 0.888 123.743 122.820 0.059 0.000 1.902 300 A HA -0.211 4.108 4.320 -0.000 0.000 0.217 300 A C 2.380 180.013 177.584 0.083 0.000 1.181 300 A CA 1.561 53.644 52.037 0.077 0.000 0.623 300 A CB -0.510 18.514 19.000 0.040 0.000 0.818 300 A HN 0.346 nan 8.150 nan 0.000 0.443 301 K N -1.796 118.647 120.400 0.072 0.000 2.057 301 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 301 K C 1.984 178.630 176.600 0.076 0.000 1.049 301 K CA 1.713 58.036 56.287 0.060 0.000 0.931 301 K CB -0.386 32.145 32.500 0.051 0.000 0.714 301 K HN 0.622 nan 8.250 nan 0.000 0.440 302 Y N 1.311 121.612 120.300 0.002 0.000 2.145 302 Y HA -0.254 4.296 4.550 -0.000 0.000 0.286 302 Y C 2.132 178.029 175.900 -0.005 0.000 1.145 302 Y CA 1.534 59.634 58.100 -0.001 0.000 1.148 302 Y CB -0.009 38.452 38.460 0.003 0.000 0.981 302 Y HN -0.049 nan 8.280 nan 0.000 0.507 303 M N 0.290 119.998 119.600 0.179 0.000 2.117 303 M HA -0.188 4.292 4.480 -0.000 0.000 0.262 303 M C 1.947 178.244 176.300 -0.004 0.000 1.065 303 M CA 1.513 56.868 55.300 0.093 0.000 1.114 303 M CB -1.087 31.611 32.600 0.163 0.000 1.361 303 M HN 0.336 nan 8.290 nan 0.000 0.408 304 E N -0.273 119.931 120.200 0.007 0.000 2.106 304 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 304 E C 2.009 178.574 176.600 -0.058 0.000 0.984 304 E CA 1.460 57.854 56.400 -0.010 0.000 0.806 304 E CB -0.305 29.399 29.700 0.008 0.000 0.750 304 E HN 0.491 nan 8.360 nan 0.000 0.458 305 T N 0.994 115.484 114.554 -0.107 0.000 2.812 305 T HA -0.063 4.287 4.350 -0.000 0.000 0.264 305 T C 2.185 176.768 174.700 -0.194 0.000 1.042 305 T CA 0.915 62.927 62.100 -0.147 0.000 1.140 305 T CB -0.154 68.612 68.868 -0.170 0.000 0.870 305 T HN -0.033 nan 8.240 nan 0.000 0.445 306 V N 1.705 121.454 119.914 -0.276 0.000 2.515 306 V HA -0.119 4.000 4.120 -0.000 0.000 0.250 306 V C 2.499 178.511 176.094 -0.137 0.000 1.058 306 V CA 1.394 63.539 62.300 -0.258 0.000 1.064 306 V CB -0.527 31.089 31.823 -0.346 0.000 0.675 306 V HN 0.432 nan 8.190 nan 0.000 0.461 307 K N 0.014 120.358 120.400 -0.093 0.000 2.147 307 K HA -0.132 4.188 4.320 -0.000 0.000 0.205 307 K C 1.993 178.564 176.600 -0.048 0.000 1.049 307 K CA 1.373 57.634 56.287 -0.044 0.000 0.936 307 K CB -0.153 32.339 32.500 -0.013 0.000 0.722 307 K HN 0.409 nan 8.250 nan 0.000 0.446 308 L N 1.270 122.454 121.223 -0.065 0.000 2.465 308 L HA 0.012 4.352 4.340 -0.000 0.000 0.224 308 L C 0.573 177.402 176.870 -0.069 0.000 1.145 308 L CA 0.014 54.818 54.840 -0.061 0.000 0.834 308 L CB -0.046 41.975 42.059 -0.063 0.000 0.944 308 L HN 0.139 nan 8.230 nan 0.000 0.451 309 L N 0.410 121.583 121.223 -0.084 0.000 2.410 309 L HA 0.068 4.408 4.340 -0.000 0.000 0.273 309 L C 0.011 176.844 176.870 -0.061 0.000 1.152 309 L CA -0.215 54.572 54.840 -0.089 0.000 0.855 309 L CB 0.402 42.391 42.059 -0.117 0.000 1.129 309 L HN -0.013 nan 8.230 nan 0.000 0.463 310 D N 0.476 120.839 120.400 -0.062 0.000 2.354 310 D HA -0.004 4.636 4.640 -0.000 0.000 0.247 310 D C 0.559 176.850 176.300 -0.015 0.000 1.138 310 D CA -0.260 53.717 54.000 -0.038 0.000 0.958 310 D CB 0.762 41.530 40.800 -0.053 0.000 1.144 310 D HN 0.367 nan 8.370 nan 0.000 0.458 311 Y N 0.693 120.940 120.300 -0.089 0.000 2.151 311 Y HA -0.272 4.278 4.550 -0.000 0.000 0.284 311 Y C 2.145 177.966 175.900 -0.132 0.000 1.166 311 Y CA 2.504 60.586 58.100 -0.031 0.000 1.163 311 Y CB -0.224 38.288 38.460 0.088 0.000 0.974 311 Y HN 0.433 nan 8.280 nan 0.000 0.511 312 T N -2.337 112.017 114.554 -0.333 0.000 3.086 312 T HA 0.093 4.443 4.350 -0.000 0.000 0.250 312 T C 0.538 175.042 174.700 -0.328 0.000 1.074 312 T CA -0.199 61.441 62.100 -0.766 0.000 0.988 312 T CB -0.309 68.173 68.868 -0.644 0.000 0.988 312 T HN 0.363 nan 8.240 nan 0.000 0.530 313 E N 2.047 122.134 120.200 -0.187 0.000 2.384 313 E HA 0.108 4.458 4.350 -0.000 0.000 0.266 313 E C -0.108 176.437 176.600 -0.092 0.000 1.012 313 E CA -0.362 55.972 56.400 -0.111 0.000 0.901 313 E CB 0.547 30.186 29.700 -0.101 0.000 0.967 313 E HN 0.326 nan 8.360 nan 0.000 0.435 314 K N 5.828 126.203 120.400 -0.042 0.000 2.349 314 K HA 0.202 4.521 4.320 -0.000 0.000 0.288 314 K C -2.333 174.189 176.600 -0.131 0.000 1.058 314 K CA -1.641 54.636 56.287 -0.018 0.000 0.953 314 K CB 0.591 33.130 32.500 0.066 0.000 0.997 314 K HN 0.250 nan 8.250 nan 0.000 0.477 315 P HA 0.012 nan 4.420 nan 0.000 0.271 315 P C -0.792 176.194 177.300 -0.523 0.000 1.218 315 P CA -0.140 62.659 63.100 -0.501 0.000 0.780 315 P CB 0.523 31.743 31.700 -0.801 0.000 0.901 316 L N 3.414 124.448 121.223 -0.315 0.000 2.389 316 L HA 0.164 4.503 4.340 -0.000 0.000 0.265 316 L C 0.881 177.679 176.870 -0.120 0.000 1.167 316 L CA -0.236 54.517 54.840 -0.146 0.000 1.045 316 L CB -0.533 41.482 42.059 -0.073 0.000 1.351 316 L HN 0.453 nan 8.230 nan 0.000 0.419 317 Y N 0.076 120.410 120.300 0.057 0.000 2.193 317 Y HA -0.297 4.253 4.550 -0.000 0.000 0.285 317 Y C 2.355 178.293 175.900 0.063 0.000 1.166 317 Y CA 1.121 59.265 58.100 0.074 0.000 1.181 317 Y CB -0.065 38.458 38.460 0.105 0.000 0.976 317 Y HN 0.466 nan 8.280 nan 0.000 0.520 318 E N 0.262 120.580 120.200 0.196 0.000 2.106 318 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 318 E C 1.925 178.574 176.600 0.081 0.000 0.984 318 E CA 1.198 57.670 56.400 0.121 0.000 0.806 318 E CB -0.406 29.347 29.700 0.089 0.000 0.750 318 E HN 0.435 nan 8.360 nan 0.000 0.458 319 N N -0.360 118.372 118.700 0.054 0.000 2.188 319 N HA -0.098 4.642 4.740 -0.000 0.000 0.184 319 N C 1.600 177.134 175.510 0.041 0.000 1.018 319 N CA 1.024 54.092 53.050 0.029 0.000 0.858 319 N CB -0.143 38.342 38.487 -0.003 0.000 0.989 319 N HN 0.159 nan 8.380 nan 0.000 0.426 320 L N -0.229 121.025 121.223 0.052 0.000 2.093 320 L HA -0.026 4.313 4.340 -0.000 0.000 0.208 320 L C 2.606 179.569 176.870 0.156 0.000 1.085 320 L CA 0.839 55.740 54.840 0.102 0.000 0.755 320 L CB -0.286 41.837 42.059 0.107 0.000 0.904 320 L HN 0.193 nan 8.230 nan 0.000 0.435 321 R N -0.087 120.494 120.500 0.134 0.000 2.075 321 R HA -0.149 4.191 4.340 -0.000 0.000 0.232 321 R C 1.915 178.264 176.300 0.082 0.000 1.126 321 R CA 1.507 57.674 56.100 0.112 0.000 0.963 321 R CB -0.266 30.096 30.300 0.102 0.000 0.858 321 R HN 0.358 nan 8.270 nan 0.000 0.435 322 D N 0.591 121.032 120.400 0.069 0.000 2.144 322 D HA -0.151 4.489 4.640 -0.000 0.000 0.199 322 D C 1.887 178.218 176.300 0.053 0.000 0.984 322 D CA 1.082 55.112 54.000 0.051 0.000 0.834 322 D CB -0.142 40.682 40.800 0.040 0.000 0.955 322 D HN 0.241 nan 8.370 nan 0.000 0.465 323 I N 0.659 121.270 120.570 0.068 0.000 2.163 323 I HA -0.257 3.912 4.170 -0.000 0.000 0.243 323 I C 2.417 178.577 176.117 0.072 0.000 1.085 323 I CA 0.871 62.216 61.300 0.075 0.000 1.347 323 I CB -0.150 37.915 38.000 0.108 0.000 1.044 323 I HN -0.027 nan 8.210 nan 0.000 0.408 324 L N -0.121 121.152 121.223 0.083 0.000 2.093 324 L HA -0.181 4.158 4.340 -0.000 0.000 0.208 324 L C 2.468 179.361 176.870 0.038 0.000 1.085 324 L CA 1.061 55.934 54.840 0.055 0.000 0.755 324 L CB -0.496 41.595 42.059 0.052 0.000 0.904 324 L HN 0.271 nan 8.230 nan 0.000 0.435 325 L N -0.111 121.136 121.223 0.041 0.000 2.141 325 L HA -0.232 4.107 4.340 -0.000 0.000 0.209 325 L C 3.275 180.160 176.870 0.025 0.000 1.094 325 L CA 1.509 56.368 54.840 0.031 0.000 0.763 325 L CB -0.935 41.143 42.059 0.032 0.000 0.908 325 L HN 0.385 nan 8.230 nan 0.000 0.437 326 Q N 0.216 120.032 119.800 0.026 0.000 2.167 326 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 326 Q C 2.261 178.270 176.000 0.014 0.000 0.970 326 Q CA 1.582 57.397 55.803 0.020 0.000 0.855 326 Q CB -1.505 27.246 28.738 0.021 0.000 0.911 326 Q HN 0.592 nan 8.270 nan 0.000 0.438 327 G N 0.379 109.188 108.800 0.016 0.000 2.408 327 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.217 327 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.217 327 G C 1.679 176.585 174.900 0.009 0.000 1.150 327 G CA 0.979 46.084 45.100 0.008 0.000 0.776 327 G HN 0.500 nan 8.290 nan 0.000 0.542 328 L N -0.109 121.122 121.223 0.013 0.000 2.093 328 L HA 0.013 4.353 4.340 -0.000 0.000 0.208 328 L C 2.810 179.687 176.870 0.011 0.000 1.085 328 L CA 1.281 56.129 54.840 0.012 0.000 0.755 328 L CB -0.238 41.829 42.059 0.014 0.000 0.904 328 L HN 0.189 nan 8.230 nan 0.000 0.435 329 K N 0.201 120.607 120.400 0.011 0.000 2.097 329 K HA -0.163 4.157 4.320 -0.000 0.000 0.205 329 K C 2.117 178.721 176.600 0.008 0.000 1.050 329 K CA 1.177 57.469 56.287 0.009 0.000 0.938 329 K CB -0.039 32.468 32.500 0.010 0.000 0.718 329 K HN 0.274 nan 8.250 nan 0.000 0.442 330 A N 1.539 124.363 122.820 0.006 0.000 1.933 330 A HA -0.117 4.202 4.320 -0.000 0.000 0.218 330 A C 1.920 179.507 177.584 0.004 0.000 1.175 330 A CA 1.550 53.590 52.037 0.003 0.000 0.628 330 A CB -0.639 18.360 19.000 -0.001 0.000 0.814 330 A HN 0.552 nan 8.150 nan 0.000 0.444 331 I N -4.323 116.251 120.570 0.006 0.000 3.812 331 I HA 0.480 4.650 4.170 -0.000 0.000 0.320 331 I C 1.142 177.264 176.117 0.009 0.000 1.276 331 I CA 0.533 61.839 61.300 0.009 0.000 1.164 331 I CB -0.303 37.704 38.000 0.012 0.000 1.009 331 I HN 0.311 nan 8.210 nan 0.000 0.431 332 G N 1.115 109.919 108.800 0.008 0.000 2.153 332 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.252 332 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.252 332 G C 0.277 175.182 174.900 0.008 0.000 0.994 332 G CA 0.501 45.606 45.100 0.008 0.000 0.698 332 G HN 0.617 nan 8.290 nan 0.000 0.521 333 S N -0.477 115.228 115.700 0.008 0.000 2.713 333 S HA 0.910 5.380 4.470 -0.000 0.000 0.296 333 S C 0.126 174.731 174.600 0.008 0.000 1.114 333 S CA 0.463 58.667 58.200 0.008 0.000 0.997 333 S CB 1.130 64.334 63.200 0.008 0.000 1.249 333 S HN 1.086 nan 8.310 nan 0.000 0.534 334 K N 0.031 120.436 120.400 0.008 0.000 2.578 334 K HA 0.393 4.713 4.320 -0.000 0.000 0.287 334 K C -2.035 174.571 176.600 0.010 0.000 1.010 334 K CA -0.846 55.447 56.287 0.010 0.000 0.889 334 K CB 0.570 33.076 32.500 0.009 0.000 1.514 334 K HN 0.359 nan 8.250 nan 0.000 0.424 335 D N 1.658 122.066 120.400 0.013 0.000 2.455 335 D HA 0.054 4.693 4.640 -0.000 0.000 0.234 335 D C -0.386 175.922 176.300 0.014 0.000 1.224 335 D CA -0.146 53.863 54.000 0.014 0.000 0.999 335 D CB 0.293 41.104 40.800 0.019 0.000 1.072 335 D HN 0.557 nan 8.370 nan 0.000 0.514 336 D N 1.766 122.172 120.400 0.011 0.000 2.369 336 D HA 0.140 4.780 4.640 -0.000 0.000 0.211 336 D C 1.517 177.824 176.300 0.012 0.000 1.077 336 D CA 0.155 54.161 54.000 0.010 0.000 0.842 336 D CB -0.213 40.590 40.800 0.005 0.000 0.947 336 D HN 0.409 nan 8.370 nan 0.000 0.509 337 G N -0.320 108.490 108.800 0.016 0.000 2.168 337 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.257 337 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.257 337 G C 0.445 175.345 174.900 -0.001 0.000 0.997 337 G CA 0.511 45.626 45.100 0.024 0.000 0.708 337 G HN 0.848 nan 8.290 nan 0.000 0.520 338 K N 0.440 120.833 120.400 -0.013 0.000 2.267 338 K HA 0.796 5.116 4.320 -0.000 0.000 0.282 338 K C 1.291 177.862 176.600 -0.048 0.000 1.078 338 K CA -0.084 56.185 56.287 -0.029 0.000 0.903 338 K CB 0.573 33.059 32.500 -0.022 0.000 1.111 338 K HN 0.389 nan 8.250 nan 0.000 0.475 339 L N 0.455 121.634 121.223 -0.073 0.000 2.313 339 L HA -0.025 4.315 4.340 -0.000 0.000 0.214 339 L C -0.094 176.698 176.870 -0.129 0.000 1.119 339 L CA 0.195 54.962 54.840 -0.121 0.000 0.809 339 L CB -0.145 41.819 42.059 -0.157 0.000 0.933 339 L HN 0.828 nan 8.230 nan 0.000 0.449 340 D N 0.383 120.733 120.400 -0.084 0.000 2.708 340 D HA -0.162 4.478 4.640 -0.000 0.000 0.236 340 D C -0.060 176.200 176.300 -0.066 0.000 1.146 340 D CA 0.672 54.637 54.000 -0.059 0.000 0.662 340 D CB -1.009 39.768 40.800 -0.038 0.000 1.059 340 D HN 0.031 nan 8.370 nan 0.000 0.428 341 L N 0.000 121.172 121.223 -0.085 0.000 2.949 341 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 341 L CA 0.000 54.798 54.840 -0.070 0.000 0.813 341 L CB 0.000 42.062 42.059 0.004 0.000 0.961 341 L HN 0.000 nan 8.230 nan 0.000 0.502