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 3jug_1_A DATA FIRST_RESID 34 DATA SEQUENCE SGFYVDGNTL YDANGQPFVM KGINHGHAWY KDTASTAIPA IAEQGANTIR DATA SEQUENCE IVLSDGGQWE KDDIDTVREV IELAEQNKMV AVVEVHDATG RDSRSDLDRA DATA SEQUENCE VDYWIEMKDA LIGKEDTVII NIANEWYGSW DGAAWADGYI DVIPKLRDAG DATA SEQUENCE LTHTLMVDAA GWGQYPQSIH DYGQDVFNAD PLKNTIFSIH MYEYAGGDAN DATA SEQUENCE TVRSNIDRVI DQDLALVIGE FGHRHTXXDV DEDTILSYSE ETGTGWLAWS DATA SEQUENCE WKGNSAEWDY LDLSEDWAGN HLTDWGNRIV HGANGLQETS KPSTVF 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 34 S HA 0.000 nan 4.470 nan 0.000 0.327 34 S C 0.000 174.472 174.600 -0.214 0.000 1.055 34 S CA 0.000 58.180 58.200 -0.033 0.000 1.107 34 S CB 0.000 63.160 63.200 -0.067 0.000 0.593 35 G N 1.301 109.846 108.800 -0.426 0.000 2.706 35 G HA2 0.670 4.596 3.960 -0.057 0.000 0.307 35 G HA3 0.670 4.596 3.960 -0.057 0.000 0.307 35 G C -1.379 172.849 174.900 -1.121 0.000 1.307 35 G CA -0.904 43.811 45.100 -0.642 0.000 0.790 35 G HN 0.581 nan 8.290 nan 0.000 0.503 36 F N 0.088 119.635 119.950 -0.672 0.000 2.506 36 F HA 0.515 5.009 4.527 -0.055 0.000 0.351 36 F C 0.070 175.474 175.800 -0.660 0.000 1.136 36 F CA 0.837 58.504 58.000 -0.555 0.000 1.298 36 F CB 0.556 39.403 39.000 -0.254 0.000 1.145 36 F HN 0.243 nan 8.300 nan 0.000 0.593 37 Y N -0.019 120.444 120.300 0.272 0.000 2.553 37 Y HA 0.657 5.173 4.550 -0.056 0.000 0.347 37 Y C -0.845 175.242 175.900 0.312 0.000 1.019 37 Y CA -1.415 56.813 58.100 0.213 0.000 1.032 37 Y CB 1.687 40.219 38.460 0.119 0.000 1.284 37 Y HN 0.112 nan 8.280 nan 0.000 0.466 38 V N 1.433 121.609 119.914 0.437 0.000 2.555 38 V HA 0.434 4.520 4.120 -0.057 0.000 0.302 38 V C -1.322 175.002 176.094 0.382 0.000 1.038 38 V CA -0.568 61.970 62.300 0.398 0.000 0.887 38 V CB 1.819 33.859 31.823 0.362 0.000 0.991 38 V HN 0.761 nan 8.190 nan 0.000 0.434 39 D N 2.809 123.447 120.400 0.396 0.000 2.575 39 D HA 0.584 5.190 4.640 -0.057 0.000 0.250 39 D C 0.503 176.921 176.300 0.197 0.000 1.279 39 D CA 1.026 55.192 54.000 0.276 0.000 0.925 39 D CB 1.529 42.477 40.800 0.246 0.000 1.261 39 D HN 0.884 nan 8.370 nan 0.000 0.567 40 G N 4.513 113.355 108.800 0.070 0.000 2.611 40 G HA2 -0.374 3.552 3.960 -0.057 0.000 0.301 40 G HA3 -0.374 3.552 3.960 -0.057 0.000 0.301 40 G C 0.655 175.554 174.900 -0.002 0.000 1.233 40 G CA 0.631 45.725 45.100 -0.010 0.000 0.993 40 G HN 0.781 nan 8.290 nan 0.000 0.553 41 N N 0.574 119.278 118.700 0.005 0.000 2.322 41 N HA 0.335 5.041 4.740 -0.057 0.000 0.216 41 N C 0.210 175.715 175.510 -0.009 0.000 1.144 41 N CA 1.001 54.053 53.050 0.003 0.000 0.830 41 N CB 0.445 38.925 38.487 -0.011 0.000 1.034 41 N HN 0.587 nan 8.380 nan 0.000 0.484 42 T N 0.767 115.321 114.554 0.001 0.000 2.824 42 T HA 0.382 4.698 4.350 -0.057 0.000 0.282 42 T C -0.802 173.808 174.700 -0.150 0.000 0.993 42 T CA -0.706 61.307 62.100 -0.144 0.000 0.967 42 T CB 1.746 70.444 68.868 -0.283 0.000 0.960 42 T HN 0.129 nan 8.240 nan 0.000 0.441 43 L N 4.125 125.240 121.223 -0.180 0.000 2.289 43 L HA 0.586 4.891 4.340 -0.057 0.000 0.285 43 L C -1.594 175.199 176.870 -0.127 0.000 1.049 43 L CA -0.375 54.450 54.840 -0.024 0.000 0.804 43 L CB 0.197 42.283 42.059 0.045 0.000 1.195 43 L HN 0.585 nan 8.230 nan 0.000 0.428 44 Y N 2.513 122.970 120.300 0.263 0.000 2.393 44 Y HA 0.414 4.930 4.550 -0.057 0.000 0.341 44 Y C 0.089 176.117 175.900 0.212 0.000 0.988 44 Y CA -1.010 57.233 58.100 0.239 0.000 1.078 44 Y CB 1.205 39.791 38.460 0.210 0.000 1.203 44 Y HN 0.755 nan 8.280 nan 0.000 0.453 45 D N 0.851 121.368 120.400 0.195 0.000 2.393 45 D HA 0.203 4.809 4.640 -0.057 0.000 0.246 45 D C 1.026 177.143 176.300 -0.304 0.000 1.275 45 D CA -0.172 53.629 54.000 -0.331 0.000 0.979 45 D CB 0.580 41.117 40.800 -0.439 0.000 1.101 45 D HN 0.553 nan 8.370 nan 0.000 0.505 46 A N -0.311 122.183 122.820 -0.543 0.000 2.172 46 A HA -0.143 4.143 4.320 -0.057 0.000 0.216 46 A C 1.456 178.987 177.584 -0.088 0.000 1.154 46 A CA 0.906 52.757 52.037 -0.311 0.000 0.701 46 A CB -1.045 17.710 19.000 -0.408 0.000 0.789 46 A HN 0.661 nan 8.150 nan 0.000 0.465 47 N N -0.844 117.791 118.700 -0.109 0.000 2.322 47 N HA 0.294 5.000 4.740 -0.057 0.000 0.194 47 N C 0.942 176.465 175.510 0.021 0.000 1.126 47 N CA 0.383 53.407 53.050 -0.044 0.000 0.845 47 N CB 0.202 38.651 38.487 -0.064 0.000 0.976 47 N HN 0.524 nan 8.380 nan 0.000 0.475 48 G N 0.614 109.464 108.800 0.082 0.000 2.155 48 G HA2 -0.273 3.653 3.960 -0.057 0.000 0.257 48 G HA3 -0.273 3.653 3.960 -0.057 0.000 0.257 48 G C -0.216 174.837 174.900 0.254 0.000 0.983 48 G CA 0.024 45.201 45.100 0.128 0.000 0.676 48 G HN 0.230 nan 8.290 nan 0.000 0.528 49 Q N 0.235 120.165 119.800 0.218 0.000 2.256 49 Q HA 0.407 4.713 4.340 -0.057 0.000 0.254 49 Q C -2.384 173.771 176.000 0.258 0.000 0.916 49 Q CA -2.208 53.728 55.803 0.221 0.000 0.932 49 Q CB 1.196 30.005 28.738 0.118 0.000 1.207 49 Q HN 0.187 nan 8.270 nan 0.000 0.426 50 P HA -0.011 nan 4.420 nan 0.000 0.264 50 P C -0.907 176.456 177.300 0.105 0.000 1.183 50 P CA 0.254 63.314 63.100 -0.066 0.000 0.763 50 P CB 0.205 31.836 31.700 -0.116 0.000 0.807 51 F N 4.577 124.481 119.950 -0.077 0.000 2.477 51 F HA 0.418 4.910 4.527 -0.058 0.000 0.335 51 F C -1.128 174.629 175.800 -0.072 0.000 1.130 51 F CA -1.009 56.986 58.000 -0.009 0.000 0.948 51 F CB 1.176 40.258 39.000 0.135 0.000 1.154 51 F HN -0.052 nan 8.300 nan 0.000 0.439 52 V N 7.689 127.234 119.914 -0.615 0.000 2.313 52 V HA 0.285 4.371 4.120 -0.057 0.000 0.278 52 V C 0.315 175.871 176.094 -0.897 0.000 1.017 52 V CA -0.718 61.235 62.300 -0.579 0.000 0.823 52 V CB 1.117 32.731 31.823 -0.349 0.000 1.010 52 V HN 0.765 nan 8.190 nan 0.000 0.443 53 M N 5.543 124.643 119.600 -0.833 0.000 2.248 53 M HA 0.258 4.704 4.480 -0.057 0.000 0.345 53 M C -0.035 175.847 176.300 -0.697 0.000 1.243 53 M CA 0.771 55.644 55.300 -0.712 0.000 1.090 53 M CB 0.265 32.656 32.600 -0.348 0.000 1.683 53 M HN 0.424 nan 8.290 nan 0.000 0.450 54 K N 2.987 122.971 120.400 -0.693 0.000 2.690 54 K HA 0.624 4.910 4.320 -0.057 0.000 0.243 54 K C -0.486 175.735 176.600 -0.631 0.000 0.982 54 K CA -0.280 55.378 56.287 -1.048 0.000 0.955 54 K CB 1.916 33.902 32.500 -0.857 0.000 1.185 54 K HN 0.969 nan 8.250 nan 0.000 0.467 55 G N 1.737 110.256 108.800 -0.468 0.000 2.664 55 G HA2 0.685 4.611 3.960 -0.057 0.000 0.303 55 G HA3 0.685 4.611 3.960 -0.057 0.000 0.303 55 G C -1.494 173.462 174.900 0.093 0.000 1.243 55 G CA -0.601 44.429 45.100 -0.116 0.000 0.826 55 G HN 0.301 nan 8.290 nan 0.000 0.498 56 I N 0.844 121.448 120.570 0.058 0.000 2.656 56 I HA 0.279 4.415 4.170 -0.057 0.000 0.292 56 I C -0.940 175.221 176.117 0.073 0.000 1.144 56 I CA -0.870 60.474 61.300 0.073 0.000 1.038 56 I CB 2.450 40.454 38.000 0.007 0.000 1.244 56 I HN 0.294 nan 8.210 nan 0.000 0.420 57 N N 3.526 122.276 118.700 0.082 0.000 2.520 57 N HA 0.175 4.881 4.740 -0.057 0.000 0.273 57 N C -1.010 174.489 175.510 -0.018 0.000 1.155 57 N CA -0.104 52.967 53.050 0.036 0.000 0.967 57 N CB 0.957 39.446 38.487 0.003 0.000 1.092 57 N HN 0.490 nan 8.380 nan 0.000 0.457 58 H N -0.261 118.769 119.070 -0.067 0.000 2.547 58 H HA 0.346 4.870 4.556 -0.053 0.000 0.342 58 H C 0.240 175.572 175.328 0.007 0.000 1.048 58 H CA -0.688 55.366 56.048 0.010 0.000 1.204 58 H CB 0.996 30.783 29.762 0.042 0.000 1.493 58 H HN 0.635 nan 8.280 nan 0.000 0.511 59 G N 3.162 111.781 108.800 -0.303 0.000 3.455 59 G HA2 -0.071 3.855 3.960 -0.057 0.000 0.250 59 G HA3 -0.071 3.855 3.960 -0.057 0.000 0.250 59 G C 0.855 175.482 174.900 -0.455 0.000 1.071 59 G CA 0.207 45.178 45.100 -0.216 0.000 1.812 59 G HN 0.959 nan 8.290 nan 0.000 0.643 60 H N 1.583 120.122 119.070 -0.884 0.000 2.321 60 H HA -0.212 4.310 4.556 -0.058 0.000 0.295 60 H C 2.493 177.573 175.328 -0.412 0.000 1.102 60 H CA 2.406 58.097 56.048 -0.595 0.000 1.266 60 H CB 0.069 29.646 29.762 -0.307 0.000 1.363 60 H HN 0.354 nan 8.280 nan 0.000 0.492 61 A N 0.325 122.658 122.820 -0.812 0.000 1.986 61 A HA -0.183 4.103 4.320 -0.057 0.000 0.220 61 A C 1.712 178.828 177.584 -0.779 0.000 1.171 61 A CA 1.599 53.116 52.037 -0.868 0.000 0.640 61 A CB -0.874 17.506 19.000 -1.035 0.000 0.811 61 A HN 0.743 nan 8.150 nan 0.000 0.451 62 W N -3.087 117.929 121.300 -0.474 0.000 3.211 62 W HA 0.345 4.960 4.660 -0.075 0.000 0.292 62 W C -0.460 175.529 176.519 -0.885 0.000 1.268 62 W CA -0.142 56.819 57.345 -0.640 0.000 1.702 62 W CB -0.346 28.685 29.460 -0.714 0.000 1.092 62 W HN 0.424 nan 8.180 nan 0.000 0.643 63 Y N 0.312 120.521 120.300 -0.152 0.000 2.634 63 Y HA 0.206 4.724 4.550 -0.054 0.000 0.300 63 Y C 1.334 177.043 175.900 -0.318 0.000 0.977 63 Y CA -1.121 56.868 58.100 -0.185 0.000 1.134 63 Y CB -0.303 38.063 38.460 -0.156 0.000 1.161 63 Y HN -0.236 nan 8.280 nan 0.000 0.623 64 K N -0.004 120.234 120.400 -0.270 0.000 2.097 64 K HA -0.155 4.131 4.320 -0.057 0.000 0.206 64 K C 0.945 177.507 176.600 -0.064 0.000 1.049 64 K CA 1.886 57.982 56.287 -0.319 0.000 0.933 64 K CB 0.050 32.392 32.500 -0.264 0.000 0.717 64 K HN 0.494 nan 8.250 nan 0.000 0.442 65 D N 0.230 120.587 120.400 -0.072 0.000 2.349 65 D HA -0.089 4.517 4.640 -0.057 0.000 0.224 65 D C 1.266 177.505 176.300 -0.102 0.000 1.029 65 D CA 0.768 54.738 54.000 -0.051 0.000 0.879 65 D CB -0.247 40.530 40.800 -0.039 0.000 0.906 65 D HN 0.154 nan 8.370 nan 0.000 0.528 66 T N -4.181 110.265 114.554 -0.180 0.000 3.129 66 T HA 0.389 4.705 4.350 -0.057 0.000 0.251 66 T C 1.934 176.548 174.700 -0.145 0.000 1.117 66 T CA 0.244 62.147 62.100 -0.327 0.000 1.034 66 T CB 0.039 68.361 68.868 -0.910 0.000 0.968 66 T HN 0.144 nan 8.240 nan 0.000 0.526 67 A N 2.886 125.706 122.820 0.001 0.000 1.884 67 A HA -0.153 4.133 4.320 -0.057 0.000 0.219 67 A C 2.680 180.232 177.584 -0.055 0.000 1.197 67 A CA 2.520 54.577 52.037 0.033 0.000 0.637 67 A CB -1.362 17.693 19.000 0.092 0.000 0.827 67 A HN 0.816 nan 8.150 nan 0.000 0.450 68 S N -1.995 113.680 115.700 -0.042 0.000 2.555 68 S HA -0.022 4.414 4.470 -0.057 0.000 0.230 68 S C 1.486 176.059 174.600 -0.046 0.000 0.978 68 S CA 1.513 59.687 58.200 -0.045 0.000 0.934 68 S CB -0.463 62.721 63.200 -0.027 0.000 0.766 68 S HN 0.520 nan 8.310 nan 0.000 0.533 69 T N 1.742 116.269 114.554 -0.045 0.000 2.988 69 T HA 0.406 4.722 4.350 -0.057 0.000 0.240 69 T C 2.235 176.934 174.700 -0.003 0.000 1.014 69 T CA 0.650 62.753 62.100 0.006 0.000 1.155 69 T CB -0.556 68.350 68.868 0.063 0.000 0.872 69 T HN 0.514 nan 8.240 nan 0.000 0.440 70 A N 1.193 123.980 122.820 -0.057 0.000 1.897 70 A HA 0.102 4.388 4.320 -0.057 0.000 0.215 70 A C 2.227 179.533 177.584 -0.463 0.000 1.181 70 A CA 1.004 52.950 52.037 -0.153 0.000 0.620 70 A CB -0.754 18.093 19.000 -0.254 0.000 0.821 70 A HN 0.474 nan 8.150 nan 0.000 0.443 71 I N -0.132 120.211 120.570 -0.379 0.000 2.202 71 I HA -0.135 4.001 4.170 -0.057 0.000 0.242 71 I C -0.656 175.287 176.117 -0.290 0.000 1.091 71 I CA 1.209 62.306 61.300 -0.338 0.000 1.368 71 I CB -1.003 36.874 38.000 -0.205 0.000 1.058 71 I HN 0.206 nan 8.210 nan 0.000 0.410 72 P HA -0.089 nan 4.420 nan 0.000 0.219 72 P C 1.468 178.646 177.300 -0.204 0.000 1.150 72 P CA 1.438 64.432 63.100 -0.177 0.000 0.814 72 P CB 0.001 31.634 31.700 -0.112 0.000 0.787 73 A N -0.439 122.251 122.820 -0.217 0.000 1.908 73 A HA -0.192 4.094 4.320 -0.057 0.000 0.218 73 A C 2.183 179.473 177.584 -0.491 0.000 1.181 73 A CA 1.490 53.402 52.037 -0.209 0.000 0.627 73 A CB -1.675 17.325 19.000 0.001 0.000 0.818 73 A HN 0.115 nan 8.150 nan 0.000 0.445 74 I N -0.274 119.820 120.570 -0.793 0.000 2.226 74 I HA -0.287 3.849 4.170 -0.057 0.000 0.245 74 I C 2.969 178.829 176.117 -0.428 0.000 1.100 74 I CA 1.042 61.838 61.300 -0.840 0.000 1.374 74 I CB -0.297 37.224 38.000 -0.799 0.000 1.057 74 I HN 0.357 nan 8.210 nan 0.000 0.413 75 A N 0.448 123.077 122.820 -0.319 0.000 1.908 75 A HA -0.260 4.026 4.320 -0.057 0.000 0.218 75 A C 2.154 179.635 177.584 -0.171 0.000 1.181 75 A CA 1.874 53.781 52.037 -0.218 0.000 0.627 75 A CB -0.681 18.200 19.000 -0.197 0.000 0.818 75 A HN 0.489 nan 8.150 nan 0.000 0.445 76 E N -0.395 119.709 120.200 -0.161 0.000 2.265 76 E HA -0.182 4.134 4.350 -0.057 0.000 0.196 76 E C 1.696 178.248 176.600 -0.079 0.000 0.996 76 E CA 0.972 57.314 56.400 -0.097 0.000 0.832 76 E CB -0.069 29.593 29.700 -0.063 0.000 0.756 76 E HN 0.564 nan 8.360 nan 0.000 0.491 77 Q N -0.820 118.908 119.800 -0.120 0.000 2.451 77 Q HA 0.037 4.343 4.340 -0.057 0.000 0.206 77 Q C 1.425 177.365 176.000 -0.099 0.000 0.947 77 Q CA 0.938 56.681 55.803 -0.100 0.000 0.937 77 Q CB 0.869 29.545 28.738 -0.103 0.000 1.025 77 Q HN 0.431 nan 8.270 nan 0.000 0.511 78 G N 0.160 108.902 108.800 -0.097 0.000 2.176 78 G HA2 -0.243 3.683 3.960 -0.057 0.000 0.232 78 G HA3 -0.243 3.683 3.960 -0.057 0.000 0.232 78 G C 0.338 175.182 174.900 -0.092 0.000 0.986 78 G CA -0.015 45.038 45.100 -0.078 0.000 0.643 78 G HN 0.591 nan 8.290 nan 0.000 0.522 79 A N 0.692 123.442 122.820 -0.117 0.000 2.546 79 A HA 0.493 4.779 4.320 -0.057 0.000 0.243 79 A C 1.246 178.777 177.584 -0.087 0.000 1.063 79 A CA 1.028 52.991 52.037 -0.124 0.000 0.757 79 A CB -0.111 18.806 19.000 -0.138 0.000 0.991 79 A HN 1.100 nan 8.150 nan 0.000 0.503 80 N N 1.057 119.719 118.700 -0.063 0.000 2.336 80 N HA 0.020 4.726 4.740 -0.057 0.000 0.189 80 N C -0.406 175.211 175.510 0.178 0.000 1.113 80 N CA 0.348 53.444 53.050 0.078 0.000 0.858 80 N CB 0.356 38.934 38.487 0.152 0.000 0.970 80 N HN 0.433 nan 8.380 nan 0.000 0.471 81 T N 0.931 115.521 114.554 0.059 0.000 3.041 81 T HA 0.370 4.686 4.350 -0.057 0.000 0.321 81 T C -1.363 173.348 174.700 0.017 0.000 1.184 81 T CA -0.627 61.529 62.100 0.092 0.000 1.050 81 T CB 2.585 71.511 68.868 0.096 0.000 1.159 81 T HN 0.150 nan 8.240 nan 0.000 0.469 82 I N 2.284 122.871 120.570 0.028 0.000 2.433 82 I HA 0.602 4.738 4.170 -0.057 0.000 0.292 82 I C -0.309 175.848 176.117 0.066 0.000 1.001 82 I CA -1.098 60.212 61.300 0.015 0.000 1.119 82 I CB 1.298 39.279 38.000 -0.032 0.000 1.289 82 I HN 0.494 nan 8.210 nan 0.000 0.438 83 R N 8.040 128.599 120.500 0.099 0.000 2.229 83 R HA 0.545 4.851 4.340 -0.057 0.000 0.328 83 R C -1.345 175.041 176.300 0.143 0.000 1.009 83 R CA -0.429 55.756 56.100 0.142 0.000 0.864 83 R CB 0.728 31.147 30.300 0.199 0.000 1.085 83 R HN 0.624 nan 8.270 nan 0.000 0.453 84 I N 5.376 126.025 120.570 0.132 0.000 2.330 84 I HA 0.182 4.318 4.170 -0.057 0.000 0.289 84 I C -0.196 175.975 176.117 0.090 0.000 1.001 84 I CA -1.049 60.311 61.300 0.099 0.000 1.193 84 I CB 1.899 39.935 38.000 0.059 0.000 1.345 84 I HN 0.317 nan 8.210 nan 0.000 0.461 85 V N 7.857 127.767 119.914 -0.006 0.000 2.421 85 V HA 0.160 4.246 4.120 -0.057 0.000 0.271 85 V C 0.383 176.384 176.094 -0.157 0.000 1.031 85 V CA 0.155 62.380 62.300 -0.124 0.000 1.032 85 V CB 0.118 31.640 31.823 -0.502 0.000 1.009 85 V HN 0.479 nan 8.190 nan 0.000 0.477 86 L N 3.966 125.157 121.223 -0.054 0.000 2.322 86 L HA 0.664 4.970 4.340 -0.057 0.000 0.269 86 L C 0.192 176.960 176.870 -0.169 0.000 1.012 86 L CA -0.333 54.462 54.840 -0.075 0.000 0.815 86 L CB 2.040 44.083 42.059 -0.028 0.000 1.295 86 L HN 0.577 nan 8.230 nan 0.000 0.438 87 S N -0.535 115.056 115.700 -0.182 0.000 2.482 87 S HA 0.274 4.710 4.470 -0.057 0.000 0.303 87 S C -0.173 174.190 174.600 -0.394 0.000 1.091 87 S CA -0.747 57.383 58.200 -0.116 0.000 1.057 87 S CB 1.171 64.439 63.200 0.114 0.000 1.031 87 S HN 0.711 nan 8.310 nan 0.000 0.485 88 D N 2.535 122.646 120.400 -0.482 0.000 2.336 88 D HA 0.234 4.840 4.640 -0.057 0.000 0.228 88 D C 1.267 177.482 176.300 -0.141 0.000 1.120 88 D CA 0.468 54.150 54.000 -0.530 0.000 0.839 88 D CB -0.449 40.005 40.800 -0.578 0.000 0.932 88 D HN 0.927 nan 8.370 nan 0.000 0.509 89 G N -0.620 108.139 108.800 -0.069 0.000 2.179 89 G HA2 -0.290 3.636 3.960 -0.057 0.000 0.260 89 G HA3 -0.290 3.636 3.960 -0.057 0.000 0.260 89 G C 1.188 176.046 174.900 -0.069 0.000 0.977 89 G CA 0.307 45.393 45.100 -0.022 0.000 0.641 89 G HN 0.656 nan 8.290 nan 0.000 0.533 90 G N -0.798 107.935 108.800 -0.111 0.000 2.402 90 G HA2 0.093 4.019 3.960 -0.057 0.000 0.216 90 G HA3 0.093 4.019 3.960 -0.057 0.000 0.216 90 G C 1.449 176.190 174.900 -0.265 0.000 1.162 90 G CA 1.692 46.699 45.100 -0.154 0.000 0.777 90 G HN 0.572 nan 8.290 nan 0.000 0.539 91 Q N -2.397 117.128 119.800 -0.459 0.000 2.288 91 Q HA 0.175 4.481 4.340 -0.057 0.000 0.256 91 Q C 0.229 175.648 176.000 -0.968 0.000 0.835 91 Q CA -0.165 55.096 55.803 -0.903 0.000 0.958 91 Q CB 1.076 28.795 28.738 -1.698 0.000 1.125 91 Q HN 0.459 nan 8.270 nan 0.000 0.513 92 W N 0.762 122.114 121.300 0.086 0.000 3.505 92 W HA 0.374 5.053 4.660 0.031 0.000 0.338 92 W C -0.162 176.370 176.519 0.022 0.000 1.159 92 W CA -0.711 56.689 57.345 0.091 0.000 0.981 92 W CB -0.057 29.516 29.460 0.189 0.000 1.575 92 W HN -0.142 nan 8.180 nan 0.000 0.608 93 E N 2.371 122.735 120.200 0.273 0.000 2.299 93 E HA 0.037 4.353 4.350 -0.057 0.000 0.272 93 E C -0.021 176.631 176.600 0.087 0.000 1.043 93 E CA -0.040 56.434 56.400 0.122 0.000 0.895 93 E CB 0.762 30.508 29.700 0.077 0.000 1.011 93 E HN 0.212 nan 8.360 nan 0.000 0.432 94 K N 4.240 124.679 120.400 0.066 0.000 2.489 94 K HA -0.040 4.246 4.320 -0.057 0.000 0.278 94 K C -0.681 175.970 176.600 0.085 0.000 1.000 94 K CA 0.003 56.327 56.287 0.062 0.000 1.012 94 K CB 0.485 33.030 32.500 0.075 0.000 0.903 94 K HN 0.437 nan 8.250 nan 0.000 0.485 95 D N 4.352 124.822 120.400 0.116 0.000 2.339 95 D HA 0.019 4.625 4.640 -0.057 0.000 0.241 95 D C -0.302 176.116 176.300 0.198 0.000 1.183 95 D CA -0.187 53.915 54.000 0.169 0.000 0.859 95 D CB 0.977 41.900 40.800 0.204 0.000 1.067 95 D HN 0.602 nan 8.370 nan 0.000 0.484 96 D N 0.957 121.428 120.400 0.118 0.000 2.384 96 D HA -0.022 4.584 4.640 -0.057 0.000 0.244 96 D C 1.349 177.670 176.300 0.035 0.000 1.251 96 D CA -0.581 53.459 54.000 0.067 0.000 0.961 96 D CB 1.139 41.965 40.800 0.043 0.000 1.116 96 D HN 0.267 nan 8.370 nan 0.000 0.484 97 I N -0.364 120.199 120.570 -0.011 0.000 2.361 97 I HA -0.245 3.891 4.170 -0.057 0.000 0.251 97 I C 1.007 177.123 176.117 -0.002 0.000 1.133 97 I CA 1.323 62.605 61.300 -0.030 0.000 1.413 97 I CB -0.000 37.971 38.000 -0.048 0.000 1.073 97 I HN 0.257 nan 8.210 nan 0.000 0.424 98 D N 0.100 120.505 120.400 0.008 0.000 2.144 98 D HA -0.151 4.455 4.640 -0.057 0.000 0.200 98 D C 2.133 178.444 176.300 0.019 0.000 0.978 98 D CA 1.591 55.598 54.000 0.012 0.000 0.833 98 D CB -0.259 40.549 40.800 0.014 0.000 0.961 98 D HN 0.323 nan 8.370 nan 0.000 0.470 99 T N 0.608 115.183 114.554 0.035 0.000 2.777 99 T HA -0.078 4.238 4.350 -0.057 0.000 0.266 99 T C 2.275 176.975 174.700 0.000 0.000 1.040 99 T CA 0.619 62.747 62.100 0.046 0.000 1.141 99 T CB -0.224 68.712 68.868 0.113 0.000 0.868 99 T HN -0.039 nan 8.240 nan 0.000 0.444 100 V N 1.673 121.599 119.914 0.020 0.000 2.287 100 V HA -0.216 3.870 4.120 -0.057 0.000 0.248 100 V C 2.639 178.736 176.094 0.006 0.000 1.053 100 V CA 1.696 64.008 62.300 0.019 0.000 1.027 100 V CB -0.572 31.282 31.823 0.052 0.000 0.646 100 V HN 0.401 nan 8.190 nan 0.000 0.447 101 R N -0.300 120.205 120.500 0.008 0.000 2.091 101 R HA -0.217 4.089 4.340 -0.057 0.000 0.238 101 R C 2.423 178.722 176.300 -0.002 0.000 1.136 101 R CA 1.802 57.907 56.100 0.008 0.000 0.959 101 R CB -0.426 29.878 30.300 0.008 0.000 0.856 101 R HN 0.659 nan 8.270 nan 0.000 0.437 102 E N 0.929 121.123 120.200 -0.010 0.000 2.058 102 E HA -0.176 4.140 4.350 -0.057 0.000 0.194 102 E C 2.016 178.595 176.600 -0.035 0.000 0.997 102 E CA 1.994 58.385 56.400 -0.015 0.000 0.801 102 E CB 0.089 29.786 29.700 -0.005 0.000 0.746 102 E HN 0.276 nan 8.360 nan 0.000 0.450 103 V N 0.275 120.146 119.914 -0.072 0.000 2.453 103 V HA -0.171 3.915 4.120 -0.057 0.000 0.247 103 V C 2.520 178.582 176.094 -0.052 0.000 1.048 103 V CA 1.508 63.746 62.300 -0.103 0.000 1.049 103 V CB -1.062 30.607 31.823 -0.257 0.000 0.672 103 V HN 0.440 nan 8.190 nan 0.000 0.457 104 I N -0.462 120.095 120.570 -0.023 0.000 2.315 104 I HA -0.142 3.994 4.170 -0.057 0.000 0.248 104 I C 2.541 178.667 176.117 0.014 0.000 1.117 104 I CA 2.331 63.639 61.300 0.013 0.000 1.404 104 I CB -0.762 37.261 38.000 0.039 0.000 1.071 104 I HN 0.451 nan 8.210 nan 0.000 0.419 105 E N 1.844 122.046 120.200 0.003 0.000 2.051 105 E HA -0.188 4.128 4.350 -0.057 0.000 0.192 105 E C 2.356 178.945 176.600 -0.019 0.000 0.991 105 E CA 1.291 57.692 56.400 0.001 0.000 0.799 105 E CB -0.115 29.584 29.700 -0.002 0.000 0.748 105 E HN 0.588 nan 8.360 nan 0.000 0.449 106 L N 0.470 121.673 121.223 -0.034 0.000 2.079 106 L HA -0.201 4.105 4.340 -0.057 0.000 0.210 106 L C 2.615 179.439 176.870 -0.077 0.000 1.081 106 L CA 1.129 55.935 54.840 -0.056 0.000 0.752 106 L CB -0.416 41.605 42.059 -0.062 0.000 0.896 106 L HN 0.253 nan 8.230 nan 0.000 0.433 107 A N -0.268 122.517 122.820 -0.059 0.000 1.855 107 A HA -0.270 4.016 4.320 -0.057 0.000 0.215 107 A C 2.262 179.791 177.584 -0.092 0.000 1.191 107 A CA 1.828 53.824 52.037 -0.068 0.000 0.613 107 A CB -0.614 18.378 19.000 -0.014 0.000 0.829 107 A HN 0.456 nan 8.150 nan 0.000 0.442 108 E N -0.630 119.563 120.200 -0.012 0.000 2.085 108 E HA -0.239 4.077 4.350 -0.057 0.000 0.194 108 E C 1.620 178.154 176.600 -0.110 0.000 0.994 108 E CA 1.362 57.789 56.400 0.044 0.000 0.801 108 E CB -0.096 29.686 29.700 0.137 0.000 0.743 108 E HN 0.552 nan 8.360 nan 0.000 0.453 109 Q N -0.130 119.617 119.800 -0.088 0.000 2.444 109 Q HA 0.045 4.351 4.340 -0.057 0.000 0.206 109 Q C 0.404 176.307 176.000 -0.161 0.000 0.948 109 Q CA 0.374 56.116 55.803 -0.101 0.000 0.946 109 Q CB 0.328 29.032 28.738 -0.056 0.000 1.027 109 Q HN 0.316 nan 8.270 nan 0.000 0.513 110 N N 0.631 119.195 118.700 -0.226 0.000 2.282 110 N HA 0.072 4.778 4.740 -0.057 0.000 0.240 110 N C -0.655 174.617 175.510 -0.396 0.000 1.182 110 N CA -0.057 52.843 53.050 -0.250 0.000 0.874 110 N CB 0.681 39.051 38.487 -0.195 0.000 1.126 110 N HN 0.103 nan 8.380 nan 0.000 0.516 111 K N 0.395 120.370 120.400 -0.709 0.000 3.117 111 K HA -0.154 4.132 4.320 -0.057 0.000 0.269 111 K C -0.511 175.470 176.600 -1.031 0.000 1.098 111 K CA 0.762 56.217 56.287 -1.387 0.000 0.785 111 K CB -1.251 30.822 32.500 -0.712 0.000 1.242 111 K HN 0.296 nan 8.250 nan 0.000 0.491 112 M N 0.788 120.031 119.600 -0.596 0.000 2.383 112 M HA 0.276 4.722 4.480 -0.057 0.000 0.325 112 M C 0.229 176.640 176.300 0.185 0.000 1.092 112 M CA -1.032 54.208 55.300 -0.100 0.000 0.961 112 M CB 2.188 34.732 32.600 -0.093 0.000 1.672 112 M HN -0.168 nan 8.290 nan 0.000 0.438 113 V N 2.415 122.528 119.914 0.333 0.000 2.655 113 V HA 0.253 4.339 4.120 -0.057 0.000 0.300 113 V C 0.410 176.596 176.094 0.154 0.000 1.044 113 V CA -0.257 62.205 62.300 0.270 0.000 1.095 113 V CB 0.904 32.860 31.823 0.221 0.000 0.952 113 V HN 0.919 nan 8.190 nan 0.000 0.485 114 A N 5.134 128.027 122.820 0.123 0.000 2.258 114 A HA 0.656 4.942 4.320 -0.057 0.000 0.316 114 A C -0.539 177.079 177.584 0.056 0.000 1.279 114 A CA -0.454 51.631 52.037 0.080 0.000 0.876 114 A CB 0.928 19.971 19.000 0.072 0.000 1.170 114 A HN 0.649 nan 8.150 nan 0.000 0.520 115 V N 5.037 124.986 119.914 0.059 0.000 2.320 115 V HA 0.268 4.354 4.120 -0.057 0.000 0.265 115 V C 0.364 176.514 176.094 0.094 0.000 1.048 115 V CA -0.355 61.974 62.300 0.048 0.000 0.865 115 V CB 0.669 32.532 31.823 0.067 0.000 1.043 115 V HN 0.756 nan 8.190 nan 0.000 0.474 116 V N 3.258 123.221 119.914 0.082 0.000 2.607 116 V HA 0.864 4.950 4.120 -0.057 0.000 0.289 116 V C -0.242 176.053 176.094 0.335 0.000 1.053 116 V CA -0.469 61.959 62.300 0.213 0.000 0.996 116 V CB 1.315 33.307 31.823 0.281 0.000 0.995 116 V HN 1.009 nan 8.190 nan 0.000 0.476 117 E N 2.797 123.268 120.200 0.452 0.000 2.331 117 E HA 0.675 4.991 4.350 -0.057 0.000 0.275 117 E C -1.567 175.284 176.600 0.418 0.000 0.895 117 E CA -0.998 55.716 56.400 0.523 0.000 0.753 117 E CB 2.044 31.982 29.700 0.397 0.000 1.216 117 E HN 0.456 nan 8.360 nan 0.000 0.434 118 V N 2.873 123.015 119.914 0.380 0.000 2.432 118 V HA 0.156 4.242 4.120 -0.057 0.000 0.275 118 V C 0.022 176.233 176.094 0.194 0.000 1.043 118 V CA -0.292 62.027 62.300 0.032 0.000 0.925 118 V CB 0.883 32.539 31.823 -0.278 0.000 0.985 118 V HN 0.888 nan 8.190 nan 0.000 0.466 119 H N 1.675 120.827 119.070 0.138 0.000 2.622 119 H HA 0.126 4.646 4.556 -0.061 0.000 0.269 119 H C 1.286 176.909 175.328 0.492 0.000 0.977 119 H CA 0.482 56.720 56.048 0.317 0.000 1.179 119 H CB 0.431 30.342 29.762 0.248 0.000 1.458 119 H HN 0.775 nan 8.280 nan 0.000 0.531 120 D N -0.403 120.248 120.400 0.418 0.000 2.371 120 D HA 0.004 4.610 4.640 -0.057 0.000 0.221 120 D C 1.444 177.789 176.300 0.076 0.000 0.986 120 D CA 0.856 54.980 54.000 0.207 0.000 0.899 120 D CB 0.258 41.053 40.800 -0.009 0.000 0.902 120 D HN 0.410 nan 8.370 nan 0.000 0.530 121 A N 0.049 122.936 122.820 0.112 0.000 2.345 121 A HA 0.117 4.403 4.320 -0.057 0.000 0.225 121 A C 0.904 178.532 177.584 0.074 0.000 1.243 121 A CA -0.224 51.890 52.037 0.128 0.000 0.875 121 A CB -0.172 18.956 19.000 0.213 0.000 0.929 121 A HN 0.012 nan 8.150 nan 0.000 0.502 122 T N 0.973 115.539 114.554 0.020 0.000 2.778 122 T HA 0.341 4.657 4.350 -0.057 0.000 0.282 122 T C 1.491 175.918 174.700 -0.454 0.000 0.983 122 T CA 1.494 63.511 62.100 -0.138 0.000 1.193 122 T CB 0.087 68.939 68.868 -0.028 0.000 0.938 122 T HN 1.369 nan 8.240 nan 0.000 0.523 123 G N 3.915 112.152 108.800 -0.938 0.000 2.205 123 G HA2 -0.275 3.651 3.960 -0.057 0.000 0.261 123 G HA3 -0.275 3.651 3.960 -0.057 0.000 0.261 123 G C 0.231 174.588 174.900 -0.906 0.000 0.980 123 G CA -0.137 43.827 45.100 -1.894 0.000 0.632 123 G HN 0.719 nan 8.290 nan 0.000 0.533 124 R N 0.389 120.587 120.500 -0.505 0.000 2.357 124 R HA 0.421 4.727 4.340 -0.057 0.000 0.296 124 R C 0.218 176.197 176.300 -0.535 0.000 1.052 124 R CA -0.360 55.540 56.100 -0.333 0.000 0.988 124 R CB 0.673 30.918 30.300 -0.091 0.000 1.025 124 R HN 0.030 nan 8.270 nan 0.000 0.469 125 D N 0.344 120.404 120.400 -0.566 0.000 2.289 125 D HA -0.075 4.531 4.640 -0.057 0.000 0.207 125 D C 0.676 176.854 176.300 -0.204 0.000 0.966 125 D CA 0.833 54.321 54.000 -0.855 0.000 0.868 125 D CB 0.127 40.425 40.800 -0.836 0.000 0.943 125 D HN 0.333 nan 8.370 nan 0.000 0.514 126 S N 0.507 116.219 115.700 0.020 0.000 2.537 126 S HA -0.001 4.435 4.470 -0.057 0.000 0.286 126 S C 1.299 176.157 174.600 0.430 0.000 1.299 126 S CA -0.459 57.850 58.200 0.182 0.000 1.067 126 S CB 1.153 64.409 63.200 0.094 0.000 0.864 126 S HN -0.075 nan 8.310 nan 0.000 0.494 127 R N 3.670 124.372 120.500 0.337 0.000 2.120 127 R HA -0.076 4.230 4.340 -0.057 0.000 0.234 127 R C 2.435 178.756 176.300 0.036 0.000 1.123 127 R CA 2.309 58.544 56.100 0.225 0.000 0.975 127 R CB -0.983 29.394 30.300 0.129 0.000 0.866 127 R HN 0.804 nan 8.270 nan 0.000 0.446 128 S N -0.100 115.633 115.700 0.055 0.000 2.383 128 S HA -0.175 4.261 4.470 -0.057 0.000 0.229 128 S C 1.440 176.024 174.600 -0.028 0.000 1.030 128 S CA 1.537 59.737 58.200 0.000 0.000 1.002 128 S CB -0.390 62.816 63.200 0.010 0.000 0.829 128 S HN 0.387 nan 8.310 nan 0.000 0.467 129 D N 1.115 121.527 120.400 0.021 0.000 2.149 129 D HA -0.002 4.604 4.640 -0.057 0.000 0.201 129 D C 1.909 178.132 176.300 -0.128 0.000 0.972 129 D CA 0.962 54.963 54.000 0.002 0.000 0.835 129 D CB -0.245 40.629 40.800 0.124 0.000 0.966 129 D HN 0.386 nan 8.370 nan 0.000 0.476 130 L N 1.468 122.479 121.223 -0.354 0.000 2.072 130 L HA -0.107 4.199 4.340 -0.057 0.000 0.205 130 L C 1.448 178.108 176.870 -0.350 0.000 1.079 130 L CA 1.699 56.150 54.840 -0.650 0.000 0.752 130 L CB -0.428 40.745 42.059 -1.477 0.000 0.906 130 L HN -0.228 nan 8.230 nan 0.000 0.436 131 D N -0.316 119.932 120.400 -0.253 0.000 2.133 131 D HA -0.248 4.358 4.640 -0.057 0.000 0.195 131 D C 2.277 178.518 176.300 -0.099 0.000 0.997 131 D CA 1.426 55.337 54.000 -0.149 0.000 0.840 131 D CB -0.157 40.583 40.800 -0.100 0.000 0.947 131 D HN 0.340 nan 8.370 nan 0.000 0.452 132 R N 0.416 120.860 120.500 -0.094 0.000 2.096 132 R HA -0.074 4.232 4.340 -0.057 0.000 0.235 132 R C 2.078 178.331 176.300 -0.080 0.000 1.127 132 R CA 1.377 57.435 56.100 -0.070 0.000 0.968 132 R CB -0.098 30.160 30.300 -0.069 0.000 0.861 132 R HN 0.125 nan 8.270 nan 0.000 0.440 133 A N 0.171 122.924 122.820 -0.111 0.000 1.873 133 A HA -0.091 4.195 4.320 -0.057 0.000 0.215 133 A C 2.242 179.788 177.584 -0.064 0.000 1.186 133 A CA 1.483 53.434 52.037 -0.143 0.000 0.616 133 A CB -0.578 18.387 19.000 -0.058 0.000 0.823 133 A HN 0.213 nan 8.150 nan 0.000 0.442 134 V N 0.812 120.748 119.914 0.036 0.000 2.287 134 V HA -0.261 3.825 4.120 -0.057 0.000 0.248 134 V C 2.144 178.302 176.094 0.107 0.000 1.053 134 V CA 2.385 64.773 62.300 0.147 0.000 1.027 134 V CB -0.824 31.020 31.823 0.035 0.000 0.646 134 V HN 0.504 nan 8.190 nan 0.000 0.447 135 D N -1.327 119.089 120.400 0.028 0.000 2.178 135 D HA -0.187 4.419 4.640 -0.057 0.000 0.201 135 D C 1.866 178.174 176.300 0.013 0.000 0.980 135 D CA 1.332 55.343 54.000 0.018 0.000 0.842 135 D CB -0.264 40.534 40.800 -0.003 0.000 0.948 135 D HN 0.609 nan 8.370 nan 0.000 0.472 136 Y N -0.052 120.149 120.300 -0.166 0.000 2.145 136 Y HA -0.233 4.288 4.550 -0.047 0.000 0.286 136 Y C 2.066 177.840 175.900 -0.209 0.000 1.145 136 Y CA 1.684 59.627 58.100 -0.262 0.000 1.148 136 Y CB -0.603 37.583 38.460 -0.457 0.000 0.981 136 Y HN -0.016 nan 8.280 nan 0.000 0.507 137 W N 0.380 121.726 121.300 0.077 0.000 2.338 137 W HA -0.231 4.399 4.660 -0.051 0.000 0.304 137 W C 2.316 178.768 176.519 -0.111 0.000 1.212 137 W CA 1.239 58.560 57.345 -0.040 0.000 1.264 137 W CB -0.425 29.043 29.460 0.013 0.000 1.142 137 W HN 0.058 nan 8.180 nan 0.000 0.512 138 I N 0.111 120.766 120.570 0.142 0.000 2.252 138 I HA -0.276 3.860 4.170 -0.057 0.000 0.245 138 I C 2.440 178.546 176.117 -0.018 0.000 1.102 138 I CA 1.616 62.949 61.300 0.055 0.000 1.385 138 I CB -0.702 37.323 38.000 0.042 0.000 1.064 138 I HN 0.080 nan 8.210 nan 0.000 0.414 139 E N 1.030 121.182 120.200 -0.079 0.000 2.118 139 E HA -0.228 4.088 4.350 -0.057 0.000 0.195 139 E C 1.814 178.317 176.600 -0.161 0.000 0.992 139 E CA 1.225 57.549 56.400 -0.127 0.000 0.804 139 E CB 0.169 29.766 29.700 -0.172 0.000 0.741 139 E HN 0.279 nan 8.360 nan 0.000 0.458 140 M N 1.028 120.496 119.600 -0.221 0.000 2.453 140 M HA 0.059 4.505 4.480 -0.057 0.000 0.239 140 M C 1.421 177.688 176.300 -0.054 0.000 1.151 140 M CA 0.408 55.590 55.300 -0.195 0.000 0.989 140 M CB 0.132 32.520 32.600 -0.354 0.000 1.548 140 M HN 0.120 nan 8.290 nan 0.000 0.479 141 K N -0.198 120.191 120.400 -0.018 0.000 2.160 141 K HA -0.186 4.100 4.320 -0.057 0.000 0.206 141 K C 0.653 177.268 176.600 0.026 0.000 1.047 141 K CA 1.692 57.992 56.287 0.022 0.000 0.930 141 K CB -0.251 32.267 32.500 0.028 0.000 0.720 141 K HN 0.095 nan 8.250 nan 0.000 0.450 142 D N 1.271 121.674 120.400 0.006 0.000 2.264 142 D HA -0.045 4.561 4.640 -0.057 0.000 0.208 142 D C 1.786 178.097 176.300 0.017 0.000 0.966 142 D CA 1.281 55.287 54.000 0.010 0.000 0.864 142 D CB 0.011 40.810 40.800 -0.002 0.000 0.933 142 D HN 0.468 nan 8.370 nan 0.000 0.499 143 A N -0.362 122.466 122.820 0.014 0.000 2.123 143 A HA 0.078 4.364 4.320 -0.057 0.000 0.214 143 A C 2.039 179.654 177.584 0.053 0.000 1.152 143 A CA 0.485 52.537 52.037 0.025 0.000 0.728 143 A CB -0.109 18.900 19.000 0.014 0.000 0.814 143 A HN 0.198 nan 8.150 nan 0.000 0.464 144 L N -1.015 120.248 121.223 0.067 0.000 2.445 144 L HA 0.307 4.613 4.340 -0.057 0.000 0.207 144 L C 0.368 177.403 176.870 0.276 0.000 1.053 144 L CA -0.154 54.756 54.840 0.117 0.000 0.841 144 L CB -0.273 41.748 42.059 -0.064 0.000 1.074 144 L HN 0.126 nan 8.230 nan 0.000 0.479 145 I N 1.474 122.159 120.570 0.191 0.000 2.752 145 I HA -0.008 4.128 4.170 -0.057 0.000 0.289 145 I C 1.353 177.500 176.117 0.049 0.000 1.197 145 I CA 1.211 62.590 61.300 0.131 0.000 1.432 145 I CB 0.249 38.293 38.000 0.073 0.000 1.359 145 I HN 0.468 nan 8.210 nan 0.000 0.571 146 G N 4.975 113.761 108.800 -0.024 0.000 2.195 146 G HA2 -0.224 3.702 3.960 -0.057 0.000 0.246 146 G HA3 -0.224 3.702 3.960 -0.057 0.000 0.246 146 G C 0.650 175.520 174.900 -0.051 0.000 0.984 146 G CA -0.361 44.712 45.100 -0.045 0.000 0.633 146 G HN 0.549 nan 8.290 nan 0.000 0.525 147 K N 0.428 120.819 120.400 -0.014 0.000 2.576 147 K HA 0.339 4.625 4.320 -0.057 0.000 0.209 147 K C 1.210 177.782 176.600 -0.046 0.000 1.049 147 K CA 0.104 56.398 56.287 0.012 0.000 1.140 147 K CB 0.773 33.337 32.500 0.107 0.000 0.871 147 K HN 0.405 nan 8.250 nan 0.000 0.479 148 E N 1.051 121.102 120.200 -0.248 0.000 2.347 148 E HA -0.146 4.170 4.350 -0.057 0.000 0.196 148 E C 1.023 177.498 176.600 -0.209 0.000 1.008 148 E CA 1.136 57.312 56.400 -0.372 0.000 0.852 148 E CB 0.046 29.451 29.700 -0.493 0.000 0.783 148 E HN 0.331 nan 8.360 nan 0.000 0.505 149 D N -0.996 119.241 120.400 -0.272 0.000 2.340 149 D HA -0.040 4.566 4.640 -0.057 0.000 0.220 149 D C 1.144 177.194 176.300 -0.416 0.000 1.039 149 D CA 0.976 54.679 54.000 -0.495 0.000 0.866 149 D CB -0.087 40.424 40.800 -0.482 0.000 0.913 149 D HN 0.230 nan 8.370 nan 0.000 0.523 150 T N -3.376 111.139 114.554 -0.066 0.000 3.041 150 T HA 0.341 4.657 4.350 -0.057 0.000 0.276 150 T C 0.239 175.063 174.700 0.206 0.000 0.948 150 T CA -0.285 61.858 62.100 0.071 0.000 0.885 150 T CB 0.340 69.235 68.868 0.045 0.000 1.175 150 T HN -0.062 nan 8.240 nan 0.000 0.529 151 V N 1.931 121.975 119.914 0.217 0.000 2.588 151 V HA 0.603 4.689 4.120 -0.057 0.000 0.304 151 V C -0.893 175.292 176.094 0.152 0.000 1.042 151 V CA -1.028 61.373 62.300 0.169 0.000 0.877 151 V CB 2.029 33.951 31.823 0.165 0.000 0.996 151 V HN 0.395 nan 8.190 nan 0.000 0.425 152 I N 4.988 125.553 120.570 -0.009 0.000 2.509 152 I HA 0.511 4.647 4.170 -0.057 0.000 0.293 152 I C -0.706 175.310 176.117 -0.169 0.000 1.020 152 I CA -0.540 60.700 61.300 -0.100 0.000 1.088 152 I CB 2.235 40.104 38.000 -0.218 0.000 1.267 152 I HN 0.440 nan 8.210 nan 0.000 0.430 153 I N 5.552 125.956 120.570 -0.278 0.000 2.307 153 I HA 0.206 4.342 4.170 -0.057 0.000 0.289 153 I C 0.115 176.005 176.117 -0.378 0.000 1.021 153 I CA -0.211 60.773 61.300 -0.527 0.000 1.224 153 I CB 0.722 38.205 38.000 -0.862 0.000 1.376 153 I HN 0.578 nan 8.210 nan 0.000 0.470 154 N N 6.659 125.239 118.700 -0.200 0.000 2.415 154 N HA 0.253 4.959 4.740 -0.057 0.000 0.246 154 N C 1.154 176.742 175.510 0.131 0.000 1.078 154 N CA -0.359 52.694 53.050 0.006 0.000 0.942 154 N CB 0.854 39.426 38.487 0.142 0.000 1.140 154 N HN 0.591 nan 8.380 nan 0.000 0.501 155 I N 2.380 123.013 120.570 0.105 0.000 2.118 155 I HA -0.201 3.935 4.170 -0.057 0.000 0.241 155 I C 0.858 177.320 176.117 0.576 0.000 1.070 155 I CA 0.908 62.396 61.300 0.314 0.000 1.327 155 I CB -0.144 38.026 38.000 0.283 0.000 1.034 155 I HN 0.495 nan 8.210 nan 0.000 0.405 156 A N 0.550 123.633 122.820 0.438 0.000 2.488 156 A HA 0.287 4.573 4.320 -0.057 0.000 0.295 156 A C -0.469 177.328 177.584 0.356 0.000 1.045 156 A CA -0.622 51.641 52.037 0.378 0.000 0.703 156 A CB 0.723 19.906 19.000 0.304 0.000 1.271 156 A HN 0.242 nan 8.150 nan 0.000 0.400 157 N N 2.086 120.952 118.700 0.278 0.000 2.440 157 N HA 0.011 4.717 4.740 -0.057 0.000 0.265 157 N C -0.199 175.407 175.510 0.161 0.000 1.239 157 N CA 0.911 54.090 53.050 0.215 0.000 0.909 157 N CB 0.238 38.714 38.487 -0.018 0.000 1.066 157 N HN 0.759 nan 8.380 nan 0.000 0.474 158 E N 1.343 121.646 120.200 0.172 0.000 2.440 158 E HA -0.267 4.049 4.350 -0.057 0.000 0.246 158 E C -0.891 175.750 176.600 0.070 0.000 1.165 158 E CA 0.298 56.748 56.400 0.083 0.000 0.726 158 E CB -1.255 28.476 29.700 0.053 0.000 1.271 158 E HN 0.562 nan 8.360 nan 0.000 0.397 159 W N 0.844 122.218 121.300 0.123 0.000 2.216 159 W HA 0.248 4.855 4.660 -0.088 0.000 0.326 159 W C 0.219 176.900 176.519 0.271 0.000 1.319 159 W CA 0.389 57.808 57.345 0.123 0.000 1.213 159 W CB 0.289 29.849 29.460 0.167 0.000 1.171 159 W HN 0.216 nan 8.180 nan 0.000 0.557 160 Y N 4.627 124.281 120.300 -1.076 0.000 2.932 160 Y HA -0.178 4.347 4.550 -0.041 0.000 0.077 160 Y C 1.216 176.861 175.900 -0.424 0.000 2.140 160 Y CA 0.619 58.170 58.100 -0.913 0.000 1.062 160 Y CB -0.994 36.945 38.460 -0.868 0.000 1.733 160 Y HN 0.725 nan 8.280 nan 0.000 0.313 161 G N 1.575 109.998 108.800 -0.629 0.000 2.421 161 G HA2 -0.004 3.922 3.960 -0.057 0.000 0.217 161 G HA3 -0.004 3.922 3.960 -0.057 0.000 0.217 161 G C 0.738 175.695 174.900 0.095 0.000 1.143 161 G CA 0.621 45.461 45.100 -0.434 0.000 0.784 161 G HN 0.486 nan 8.290 nan 0.000 0.541 162 S N -0.297 115.348 115.700 -0.092 0.000 2.593 162 S HA 0.216 4.652 4.470 -0.057 0.000 0.269 162 S C -0.716 174.099 174.600 0.359 0.000 1.334 162 S CA -0.475 57.783 58.200 0.096 0.000 1.015 162 S CB 0.548 63.725 63.200 -0.039 0.000 0.912 162 S HN 0.302 nan 8.310 nan 0.000 0.541 163 W N 2.758 123.946 121.300 -0.185 0.000 2.072 163 W HA 0.364 4.986 4.660 -0.062 0.000 0.413 163 W C 0.175 176.500 176.519 -0.323 0.000 0.865 163 W CA -0.877 56.100 57.345 -0.614 0.000 1.579 163 W CB -0.857 27.931 29.460 -1.120 0.000 1.720 163 W HN 0.443 nan 8.180 nan 0.000 0.301 164 D N 0.222 120.733 120.400 0.186 0.000 2.336 164 D HA 0.218 4.824 4.640 -0.057 0.000 0.248 164 D C 1.302 177.672 176.300 0.116 0.000 1.326 164 D CA -0.227 53.877 54.000 0.173 0.000 0.973 164 D CB 0.881 41.797 40.800 0.193 0.000 1.255 164 D HN 0.378 nan 8.370 nan 0.000 0.558 165 G N 2.303 111.257 108.800 0.258 0.000 2.446 165 G HA2 -0.205 3.721 3.960 -0.057 0.000 0.217 165 G HA3 -0.205 3.721 3.960 -0.057 0.000 0.217 165 G C 1.385 176.121 174.900 -0.273 0.000 1.168 165 G CA 1.144 46.380 45.100 0.228 0.000 0.771 165 G HN 0.563 nan 8.290 nan 0.000 0.551 166 A N 1.120 123.580 122.820 -0.600 0.000 1.877 166 A HA 0.254 4.540 4.320 -0.057 0.000 0.216 166 A C 2.815 180.192 177.584 -0.346 0.000 1.186 166 A CA 2.417 53.996 52.037 -0.763 0.000 0.620 166 A CB -0.806 17.980 19.000 -0.356 0.000 0.822 166 A HN 0.802 nan 8.150 nan 0.000 0.443 167 A N -1.598 121.060 122.820 -0.269 0.000 1.897 167 A HA -0.084 4.202 4.320 -0.057 0.000 0.215 167 A C 1.981 179.344 177.584 -0.369 0.000 1.181 167 A CA 1.461 53.320 52.037 -0.297 0.000 0.620 167 A CB -0.939 17.853 19.000 -0.346 0.000 0.821 167 A HN 0.891 nan 8.150 nan 0.000 0.443 168 W N 1.018 121.885 121.300 -0.721 0.000 2.318 168 W HA -0.217 4.404 4.660 -0.065 0.000 0.313 168 W C 2.318 178.910 176.519 0.122 0.000 1.221 168 W CA 2.549 59.695 57.345 -0.332 0.000 1.266 168 W CB -0.333 29.020 29.460 -0.179 0.000 1.150 168 W HN 0.344 nan 8.180 nan 0.000 0.496 169 A N 0.504 123.333 122.820 0.015 0.000 1.883 169 A HA -0.261 4.025 4.320 -0.057 0.000 0.217 169 A C 1.745 179.260 177.584 -0.115 0.000 1.186 169 A CA 2.259 54.202 52.037 -0.156 0.000 0.624 169 A CB -1.215 17.785 19.000 -0.000 0.000 0.822 169 A HN 0.361 nan 8.150 nan 0.000 0.444 170 D N -0.330 120.020 120.400 -0.083 0.000 2.149 170 D HA -0.097 4.509 4.640 -0.057 0.000 0.198 170 D C 2.060 178.318 176.300 -0.071 0.000 0.990 170 D CA 1.424 55.395 54.000 -0.049 0.000 0.839 170 D CB -0.763 40.021 40.800 -0.027 0.000 0.948 170 D HN 0.449 nan 8.370 nan 0.000 0.460 171 G N -0.314 108.450 108.800 -0.061 0.000 2.446 171 G HA2 -0.290 3.636 3.960 -0.057 0.000 0.217 171 G HA3 -0.290 3.636 3.960 -0.057 0.000 0.217 171 G C 1.338 175.942 174.900 -0.493 0.000 1.168 171 G CA 0.662 45.596 45.100 -0.275 0.000 0.771 171 G HN 0.288 nan 8.290 nan 0.000 0.551 172 Y N 0.280 120.439 120.300 -0.234 0.000 2.337 172 Y HA 0.229 4.746 4.550 -0.055 0.000 0.293 172 Y C 2.669 178.473 175.900 -0.159 0.000 1.123 172 Y CA 0.033 57.989 58.100 -0.240 0.000 1.201 172 Y CB -0.133 38.129 38.460 -0.330 0.000 1.011 172 Y HN 0.116 nan 8.280 nan 0.000 0.545 173 I N -0.033 120.531 120.570 -0.011 0.000 2.286 173 I HA -0.307 3.829 4.170 -0.057 0.000 0.248 173 I C 2.022 178.121 176.117 -0.029 0.000 1.115 173 I CA 1.974 63.272 61.300 -0.004 0.000 1.392 173 I CB -0.193 37.810 38.000 0.006 0.000 1.065 173 I HN 0.193 nan 8.210 nan 0.000 0.418 174 D N 0.561 120.921 120.400 -0.066 0.000 2.162 174 D HA -0.117 4.489 4.640 -0.057 0.000 0.203 174 D C 2.132 178.383 176.300 -0.082 0.000 0.967 174 D CA 1.345 55.301 54.000 -0.074 0.000 0.840 174 D CB 0.155 40.898 40.800 -0.096 0.000 0.972 174 D HN 0.227 nan 8.370 nan 0.000 0.482 175 V N 0.897 120.742 119.914 -0.115 0.000 2.346 175 V HA -0.056 4.030 4.120 -0.057 0.000 0.244 175 V C 2.460 178.536 176.094 -0.030 0.000 1.037 175 V CA 1.558 63.799 62.300 -0.098 0.000 1.029 175 V CB -0.671 31.055 31.823 -0.161 0.000 0.663 175 V HN 0.169 nan 8.190 nan 0.000 0.454 176 I N 0.471 121.038 120.570 -0.006 0.000 2.151 176 I HA -0.191 3.945 4.170 -0.057 0.000 0.243 176 I C 0.075 176.175 176.117 -0.028 0.000 1.080 176 I CA 1.943 63.234 61.300 -0.016 0.000 1.339 176 I CB -1.311 36.672 38.000 -0.029 0.000 1.039 176 I HN 0.349 nan 8.210 nan 0.000 0.409 177 P HA -0.161 nan 4.420 nan 0.000 0.218 177 P C 1.251 178.540 177.300 -0.018 0.000 1.148 177 P CA 1.472 64.557 63.100 -0.025 0.000 0.822 177 P CB -0.067 31.620 31.700 -0.022 0.000 0.784 178 K N -0.658 119.732 120.400 -0.016 0.000 2.097 178 K HA -0.038 4.248 4.320 -0.057 0.000 0.205 178 K C 2.044 178.647 176.600 0.005 0.000 1.050 178 K CA 1.027 57.310 56.287 -0.007 0.000 0.938 178 K CB -0.611 31.883 32.500 -0.010 0.000 0.718 178 K HN 0.192 nan 8.250 nan 0.000 0.442 179 L N 0.647 121.873 121.223 0.006 0.000 2.056 179 L HA -0.134 4.172 4.340 -0.057 0.000 0.207 179 L C 2.483 179.355 176.870 0.003 0.000 1.078 179 L CA 0.878 55.724 54.840 0.011 0.000 0.749 179 L CB -0.334 41.718 42.059 -0.011 0.000 0.901 179 L HN 0.080 nan 8.230 nan 0.000 0.433 180 R N 0.287 120.781 120.500 -0.010 0.000 2.081 180 R HA -0.135 4.171 4.340 -0.057 0.000 0.235 180 R C 1.810 178.108 176.300 -0.002 0.000 1.131 180 R CA 1.277 57.371 56.100 -0.010 0.000 0.960 180 R CB -1.050 29.235 30.300 -0.024 0.000 0.856 180 R HN 0.347 nan 8.270 nan 0.000 0.436 181 D N 0.679 121.077 120.400 -0.004 0.000 2.182 181 D HA -0.098 4.508 4.640 -0.057 0.000 0.201 181 D C 1.481 177.784 176.300 0.004 0.000 0.986 181 D CA 1.442 55.441 54.000 -0.002 0.000 0.847 181 D CB -0.126 40.672 40.800 -0.004 0.000 0.942 181 D HN 0.231 nan 8.370 nan 0.000 0.467 182 A N -0.472 122.354 122.820 0.011 0.000 2.206 182 A HA 0.357 4.643 4.320 -0.057 0.000 0.211 182 A C 1.786 179.383 177.584 0.021 0.000 1.158 182 A CA 1.242 53.289 52.037 0.017 0.000 0.761 182 A CB -0.149 18.867 19.000 0.027 0.000 0.801 182 A HN 0.274 nan 8.150 nan 0.000 0.473 183 G N -1.571 107.242 108.800 0.021 0.000 2.144 183 G HA2 -0.173 3.753 3.960 -0.057 0.000 0.218 183 G HA3 -0.173 3.753 3.960 -0.057 0.000 0.218 183 G C -0.011 174.918 174.900 0.048 0.000 0.988 183 G CA 0.031 45.145 45.100 0.024 0.000 0.659 183 G HN 0.407 nan 8.290 nan 0.000 0.522 184 L N 2.137 123.399 121.223 0.065 0.000 2.295 184 L HA 0.442 4.748 4.340 -0.057 0.000 0.288 184 L C 1.710 178.653 176.870 0.121 0.000 1.079 184 L CA 0.417 55.343 54.840 0.142 0.000 0.830 184 L CB 1.057 43.158 42.059 0.071 0.000 1.200 184 L HN 0.339 nan 8.230 nan 0.000 0.438 185 T N -2.712 111.899 114.554 0.095 0.000 3.105 185 T HA 0.131 4.447 4.350 -0.057 0.000 0.253 185 T C 0.646 175.329 174.700 -0.029 0.000 1.047 185 T CA -0.453 61.647 62.100 0.000 0.000 0.944 185 T CB -0.389 68.451 68.868 -0.047 0.000 1.016 185 T HN 0.408 nan 8.240 nan 0.000 0.544 186 H N 2.241 121.272 119.070 -0.065 0.000 2.929 186 H HA 0.304 4.827 4.556 -0.055 0.000 0.358 186 H C 0.735 176.016 175.328 -0.079 0.000 1.111 186 H CA 0.288 56.293 56.048 -0.071 0.000 1.409 186 H CB -0.033 29.664 29.762 -0.109 0.000 1.373 186 H HN 0.071 nan 8.280 nan 0.000 0.610 187 T N 3.255 117.845 114.554 0.059 0.000 2.908 187 T HA 0.117 4.433 4.350 -0.057 0.000 0.301 187 T C 0.449 175.108 174.700 -0.067 0.000 1.019 187 T CA 0.047 62.144 62.100 -0.005 0.000 1.152 187 T CB -0.039 68.817 68.868 -0.021 0.000 0.966 187 T HN 0.234 nan 8.240 nan 0.000 0.540 188 L N 3.711 124.865 121.223 -0.115 0.000 2.317 188 L HA 0.573 4.879 4.340 -0.057 0.000 0.281 188 L C 0.148 176.896 176.870 -0.203 0.000 1.024 188 L CA -0.657 54.076 54.840 -0.178 0.000 0.810 188 L CB 1.532 43.479 42.059 -0.187 0.000 1.240 188 L HN 0.520 nan 8.230 nan 0.000 0.427 189 M N 3.784 123.275 119.600 -0.183 0.000 2.205 189 M HA 0.518 4.964 4.480 -0.057 0.000 0.344 189 M C -1.595 174.614 176.300 -0.151 0.000 1.085 189 M CA -0.575 54.633 55.300 -0.154 0.000 1.001 189 M CB 1.701 34.268 32.600 -0.054 0.000 1.626 189 M HN 0.321 nan 8.290 nan 0.000 0.442 190 V N 4.646 124.423 119.914 -0.228 0.000 2.378 190 V HA 0.294 4.380 4.120 -0.057 0.000 0.288 190 V C -0.769 175.390 176.094 0.108 0.000 1.016 190 V CA -0.796 61.357 62.300 -0.246 0.000 0.840 190 V CB 1.686 33.177 31.823 -0.553 0.000 0.994 190 V HN 0.772 nan 8.190 nan 0.000 0.431 191 D N 3.901 124.421 120.400 0.201 0.000 2.390 191 D HA 0.445 5.051 4.640 -0.057 0.000 0.249 191 D C 0.588 177.154 176.300 0.442 0.000 1.144 191 D CA 0.307 54.466 54.000 0.265 0.000 0.880 191 D CB 1.520 42.430 40.800 0.182 0.000 1.182 191 D HN 0.771 nan 8.370 nan 0.000 0.451 192 A N 1.908 124.847 122.820 0.199 0.000 2.547 192 A HA 0.413 4.699 4.320 -0.057 0.000 0.233 192 A C 0.747 178.234 177.584 -0.161 0.000 1.067 192 A CA 0.132 52.094 52.037 -0.126 0.000 0.763 192 A CB 0.032 18.925 19.000 -0.178 0.000 1.007 192 A HN 0.650 nan 8.150 nan 0.000 0.506 193 A N 0.473 122.900 122.820 -0.654 0.000 2.364 193 A HA 0.504 4.790 4.320 -0.057 0.000 0.258 193 A C 1.613 179.230 177.584 0.054 0.000 1.131 193 A CA 0.645 52.572 52.037 -0.183 0.000 0.800 193 A CB -0.817 18.073 19.000 -0.184 0.000 1.086 193 A HN 2.835 nan 8.150 nan 0.000 0.508 194 G N -2.358 106.582 108.800 0.233 0.000 2.225 194 G HA2 -0.143 3.783 3.960 -0.057 0.000 0.264 194 G HA3 -0.143 3.783 3.960 -0.057 0.000 0.264 194 G C 0.194 175.457 174.900 0.605 0.000 1.060 194 G CA 0.600 45.970 45.100 0.450 0.000 0.833 194 G HN 1.861 nan 8.290 nan 0.000 0.498 195 W N -2.271 119.112 121.300 0.139 0.000 4.435 195 W HA -0.065 4.566 4.660 -0.048 0.000 0.351 195 W C 1.743 178.310 176.519 0.079 0.000 1.319 195 W CA 1.520 58.936 57.345 0.119 0.000 0.791 195 W CB -1.796 27.751 29.460 0.145 0.000 2.419 195 W HN 2.099 nan 8.180 nan 0.000 1.406 196 G N -1.903 106.980 108.800 0.139 0.000 2.205 196 G HA2 -0.382 3.544 3.960 -0.057 0.000 0.261 196 G HA3 -0.382 3.544 3.960 -0.057 0.000 0.261 196 G C 0.937 175.906 174.900 0.116 0.000 0.980 196 G CA 0.558 45.637 45.100 -0.035 0.000 0.632 196 G HN 0.486 nan 8.290 nan 0.000 0.533 197 Q N -1.124 118.812 119.800 0.226 0.000 2.247 197 Q HA 0.273 4.579 4.340 -0.057 0.000 0.204 197 Q C -0.021 176.053 176.000 0.124 0.000 0.872 197 Q CA -0.196 55.763 55.803 0.260 0.000 0.951 197 Q CB 0.676 29.679 28.738 0.442 0.000 1.099 197 Q HN 0.543 nan 8.270 nan 0.000 0.501 198 Y N 1.711 121.840 120.300 -0.286 0.000 2.836 198 Y HA 0.292 4.809 4.550 -0.056 0.000 0.359 198 Y C -2.149 173.512 175.900 -0.399 0.000 1.060 198 Y CA -3.085 54.650 58.100 -0.609 0.000 1.161 198 Y CB 0.977 38.818 38.460 -1.032 0.000 1.225 198 Y HN -0.004 nan 8.280 nan 0.000 0.621 199 P HA -0.137 nan 4.420 nan 0.000 0.230 199 P C 1.315 178.311 177.300 -0.507 0.000 1.158 199 P CA 0.821 63.692 63.100 -0.382 0.000 0.769 199 P CB 0.426 31.998 31.700 -0.213 0.000 0.807 200 Q N 1.338 120.672 119.800 -0.778 0.000 2.197 200 Q HA -0.188 4.118 4.340 -0.057 0.000 0.207 200 Q C 2.107 177.763 176.000 -0.573 0.000 0.984 200 Q CA 2.344 57.716 55.803 -0.718 0.000 0.869 200 Q CB -1.095 27.052 28.738 -0.985 0.000 0.906 200 Q HN 0.340 nan 8.270 nan 0.000 0.426 201 S N -0.802 114.438 115.700 -0.768 0.000 2.368 201 S HA -0.174 4.261 4.470 -0.057 0.000 0.225 201 S C 1.944 176.306 174.600 -0.396 0.000 1.030 201 S CA 1.416 59.325 58.200 -0.486 0.000 0.999 201 S CB -0.652 62.025 63.200 -0.872 0.000 0.844 201 S HN 0.470 nan 8.310 nan 0.000 0.459 202 I N 1.618 121.880 120.570 -0.514 0.000 2.252 202 I HA -0.141 3.995 4.170 -0.057 0.000 0.245 202 I C 2.768 178.738 176.117 -0.245 0.000 1.102 202 I CA 1.771 62.858 61.300 -0.356 0.000 1.385 202 I CB -0.604 37.170 38.000 -0.377 0.000 1.064 202 I HN 0.390 nan 8.210 nan 0.000 0.414 203 H N 1.174 120.072 119.070 -0.286 0.000 2.319 203 H HA -0.215 4.307 4.556 -0.058 0.000 0.299 203 H C 1.676 176.877 175.328 -0.212 0.000 1.092 203 H CA 2.256 58.168 56.048 -0.228 0.000 1.302 203 H CB 0.063 29.696 29.762 -0.216 0.000 1.373 203 H HN 0.236 nan 8.280 nan 0.000 0.497 204 D N -1.097 119.238 120.400 -0.109 0.000 2.213 204 D HA -0.068 4.538 4.640 -0.057 0.000 0.205 204 D C 0.690 176.665 176.300 -0.540 0.000 0.961 204 D CA 1.056 54.866 54.000 -0.317 0.000 0.853 204 D CB 0.169 40.766 40.800 -0.339 0.000 0.967 204 D HN 0.538 nan 8.370 nan 0.000 0.496 205 Y N -0.929 119.412 120.300 0.069 0.000 2.610 205 Y HA 0.321 4.838 4.550 -0.054 0.000 0.254 205 Y C 2.097 178.114 175.900 0.195 0.000 1.110 205 Y CA -0.307 57.903 58.100 0.182 0.000 1.238 205 Y CB 0.491 39.158 38.460 0.345 0.000 1.322 205 Y HN -0.104 nan 8.280 nan 0.000 0.547 206 G N 0.215 109.093 108.800 0.129 0.000 2.418 206 G HA2 -0.321 3.605 3.960 -0.057 0.000 0.217 206 G HA3 -0.321 3.605 3.960 -0.057 0.000 0.217 206 G C 1.513 176.447 174.900 0.057 0.000 1.158 206 G CA 1.218 46.230 45.100 -0.145 0.000 0.771 206 G HN 0.297 nan 8.290 nan 0.000 0.545 207 Q N 0.630 120.443 119.800 0.022 0.000 2.124 207 Q HA -0.072 4.234 4.340 -0.057 0.000 0.202 207 Q C 1.982 178.112 176.000 0.216 0.000 0.977 207 Q CA 1.701 57.569 55.803 0.108 0.000 0.850 207 Q CB -0.277 28.461 28.738 0.000 0.000 0.901 207 Q HN 0.374 nan 8.270 nan 0.000 0.429 208 D N -0.936 119.581 120.400 0.195 0.000 2.117 208 D HA -0.129 4.477 4.640 -0.057 0.000 0.197 208 D C 1.833 178.263 176.300 0.216 0.000 0.987 208 D CA 1.338 55.462 54.000 0.206 0.000 0.829 208 D CB -0.121 40.826 40.800 0.246 0.000 0.961 208 D HN 0.174 nan 8.370 nan 0.000 0.460 209 V N 0.779 120.851 119.914 0.262 0.000 2.295 209 V HA -0.227 3.859 4.120 -0.057 0.000 0.246 209 V C 2.183 178.445 176.094 0.279 0.000 1.049 209 V CA 1.282 63.726 62.300 0.239 0.000 1.024 209 V CB -0.597 31.381 31.823 0.258 0.000 0.648 209 V HN 0.087 nan 8.190 nan 0.000 0.447 210 F N 1.810 121.925 119.950 0.275 0.000 2.095 210 F HA -0.206 4.286 4.527 -0.058 0.000 0.298 210 F C 2.341 178.209 175.800 0.112 0.000 1.104 210 F CA 1.968 60.090 58.000 0.204 0.000 1.232 210 F CB -0.345 38.815 39.000 0.267 0.000 0.987 210 F HN 0.187 nan 8.300 nan 0.000 0.475 211 N N 0.733 119.610 118.700 0.295 0.000 2.272 211 N HA -0.169 4.537 4.740 -0.057 0.000 0.185 211 N C 1.761 177.295 175.510 0.040 0.000 1.014 211 N CA 1.266 54.409 53.050 0.156 0.000 0.870 211 N CB -0.719 37.865 38.487 0.163 0.000 0.975 211 N HN 0.421 nan 8.380 nan 0.000 0.433 212 A N -0.149 122.692 122.820 0.035 0.000 2.209 212 A HA -0.059 4.227 4.320 -0.057 0.000 0.212 212 A C 0.603 178.153 177.584 -0.056 0.000 1.158 212 A CA 0.298 52.335 52.037 0.000 0.000 0.742 212 A CB -0.072 18.940 19.000 0.019 0.000 0.790 212 A HN 0.085 nan 8.150 nan 0.000 0.472 213 D N -0.426 119.893 120.400 -0.134 0.000 2.428 213 D HA 0.331 4.937 4.640 -0.057 0.000 0.221 213 D C -1.910 174.279 176.300 -0.184 0.000 1.123 213 D CA -2.308 51.576 54.000 -0.193 0.000 0.869 213 D CB 1.231 41.830 40.800 -0.335 0.000 1.032 213 D HN -0.001 nan 8.370 nan 0.000 0.506 214 P HA -0.059 nan 4.420 nan 0.000 0.221 214 P C 1.403 178.650 177.300 -0.087 0.000 1.145 214 P CA 0.701 63.755 63.100 -0.077 0.000 0.795 214 P CB 0.282 31.954 31.700 -0.047 0.000 0.775 215 L N -1.106 120.051 121.223 -0.109 0.000 2.478 215 L HA 0.030 4.336 4.340 -0.057 0.000 0.223 215 L C 0.538 177.336 176.870 -0.121 0.000 1.140 215 L CA 0.409 55.198 54.840 -0.085 0.000 0.842 215 L CB -0.844 41.179 42.059 -0.061 0.000 0.953 215 L HN -0.004 nan 8.230 nan 0.000 0.452 216 K N 1.202 121.427 120.400 -0.292 0.000 3.278 216 K HA -0.229 4.057 4.320 -0.057 0.000 0.270 216 K C 0.024 176.486 176.600 -0.231 0.000 0.955 216 K CA 0.424 56.411 56.287 -0.499 0.000 0.723 216 K CB -1.462 31.003 32.500 -0.059 0.000 1.382 216 K HN 0.207 nan 8.250 nan 0.000 0.461 217 N N 1.088 119.629 118.700 -0.263 0.000 2.687 217 N HA 0.133 4.839 4.740 -0.057 0.000 0.275 217 N C -1.725 173.748 175.510 -0.061 0.000 1.789 217 N CA -0.124 52.918 53.050 -0.014 0.000 0.806 217 N CB 1.229 39.736 38.487 0.035 0.000 1.256 217 N HN 0.140 nan 8.380 nan 0.000 0.500 218 T N 1.432 115.965 114.554 -0.035 0.000 2.886 218 T HA 0.616 4.932 4.350 -0.057 0.000 0.292 218 T C 0.019 174.684 174.700 -0.058 0.000 1.012 218 T CA -0.546 61.479 62.100 -0.125 0.000 0.982 218 T CB 1.340 70.059 68.868 -0.248 0.000 1.018 218 T HN 0.308 nan 8.240 nan 0.000 0.451 219 I N -0.938 119.473 120.570 -0.266 0.000 3.108 219 I HA 0.876 5.012 4.170 -0.057 0.000 0.312 219 I C -1.525 174.291 176.117 -0.502 0.000 1.095 219 I CA -1.367 59.801 61.300 -0.220 0.000 1.000 219 I CB 1.922 39.904 38.000 -0.032 0.000 1.229 219 I HN 0.425 nan 8.210 nan 0.000 0.454 220 F N 0.805 120.813 119.950 0.097 0.000 2.579 220 F HA 0.683 5.175 4.527 -0.059 0.000 0.324 220 F C 0.266 176.130 175.800 0.107 0.000 1.058 220 F CA -0.730 57.337 58.000 0.111 0.000 0.944 220 F CB 2.109 41.190 39.000 0.133 0.000 1.245 220 F HN 0.533 nan 8.300 nan 0.000 0.477 221 S N 2.006 117.891 115.700 0.308 0.000 2.538 221 S HA 0.787 5.223 4.470 -0.057 0.000 0.288 221 S C -1.112 173.625 174.600 0.227 0.000 1.108 221 S CA -0.468 57.889 58.200 0.261 0.000 0.971 221 S CB 0.685 64.055 63.200 0.284 0.000 1.041 221 S HN 0.495 nan 8.310 nan 0.000 0.483 222 I N 3.838 124.548 120.570 0.233 0.000 2.493 222 I HA 0.412 4.548 4.170 -0.057 0.000 0.298 222 I C -0.225 176.120 176.117 0.381 0.000 0.998 222 I CA -0.762 60.653 61.300 0.193 0.000 1.137 222 I CB 1.732 39.800 38.000 0.115 0.000 1.310 222 I HN 0.668 nan 8.210 nan 0.000 0.445 223 H N 6.391 125.552 119.070 0.152 0.000 2.504 223 H HA 0.452 4.973 4.556 -0.059 0.000 0.322 223 H C -0.740 174.603 175.328 0.025 0.000 1.055 223 H CA -0.799 55.320 56.048 0.118 0.000 1.231 223 H CB 1.488 31.387 29.762 0.228 0.000 1.417 223 H HN 0.334 nan 8.280 nan 0.000 0.472 224 M N 4.468 124.061 119.600 -0.013 0.000 2.055 224 M HA 0.213 4.659 4.480 -0.057 0.000 0.346 224 M C -1.158 174.998 176.300 -0.238 0.000 1.074 224 M CA -0.185 55.094 55.300 -0.036 0.000 1.009 224 M CB 0.380 32.986 32.600 0.010 0.000 1.423 224 M HN 0.593 nan 8.290 nan 0.000 0.410 225 Y N 0.310 120.737 120.300 0.212 0.000 3.267 225 Y HA 0.276 4.792 4.550 -0.056 0.000 0.326 225 Y C 1.439 177.437 175.900 0.164 0.000 1.464 225 Y CA -0.593 57.616 58.100 0.182 0.000 0.870 225 Y CB 0.032 38.592 38.460 0.166 0.000 1.253 225 Y HN 0.440 nan 8.280 nan 0.000 0.792 226 E N -0.176 120.247 120.200 0.372 0.000 2.118 226 E HA -0.218 4.098 4.350 -0.057 0.000 0.195 226 E C 1.654 178.396 176.600 0.236 0.000 0.992 226 E CA 1.804 58.350 56.400 0.244 0.000 0.804 226 E CB -0.361 29.462 29.700 0.204 0.000 0.741 226 E HN 0.552 nan 8.360 nan 0.000 0.458 227 Y N 0.244 120.656 120.300 0.187 0.000 2.177 227 Y HA 0.069 4.586 4.550 -0.055 0.000 0.291 227 Y C 2.144 178.120 175.900 0.128 0.000 1.117 227 Y CA 1.427 59.633 58.100 0.177 0.000 1.114 227 Y CB -0.553 38.065 38.460 0.263 0.000 1.017 227 Y HN 0.000 nan 8.280 nan 0.000 0.505 228 A N -0.775 122.061 122.820 0.027 0.000 2.167 228 A HA 0.190 4.476 4.320 -0.057 0.000 0.214 228 A C 1.838 179.363 177.584 -0.098 0.000 1.151 228 A CA 1.127 53.088 52.037 -0.127 0.000 0.735 228 A CB -1.007 18.028 19.000 0.058 0.000 0.802 228 A HN 0.563 nan 8.150 nan 0.000 0.467 229 G N -1.539 107.247 108.800 -0.022 0.000 4.100 229 G HA2 0.381 4.307 3.960 -0.057 0.000 0.294 229 G HA3 0.381 4.307 3.960 -0.057 0.000 0.294 229 G C 0.923 175.822 174.900 -0.003 0.000 1.040 229 G CA 0.725 45.816 45.100 -0.016 0.000 0.829 229 G HN 0.455 nan 8.290 nan 0.000 0.505 230 G N 0.667 109.451 108.800 -0.026 0.000 2.443 230 G HA2 0.250 4.176 3.960 -0.057 0.000 0.219 230 G HA3 0.250 4.176 3.960 -0.057 0.000 0.219 230 G C 0.446 175.337 174.900 -0.015 0.000 1.131 230 G CA 1.103 46.203 45.100 0.000 0.000 0.775 230 G HN 0.592 nan 8.290 nan 0.000 0.547 231 D N -3.407 116.967 120.400 -0.043 0.000 2.643 231 D HA 0.570 5.176 4.640 -0.057 0.000 0.283 231 D C 0.970 177.231 176.300 -0.066 0.000 1.242 231 D CA -0.095 53.879 54.000 -0.044 0.000 0.863 231 D CB 0.821 41.596 40.800 -0.043 0.000 1.382 231 D HN -0.019 nan 8.370 nan 0.000 0.444 232 A N 0.428 123.208 122.820 -0.067 0.000 1.873 232 A HA -0.288 3.998 4.320 -0.057 0.000 0.218 232 A C 1.837 179.338 177.584 -0.138 0.000 1.193 232 A CA 2.118 54.098 52.037 -0.095 0.000 0.629 232 A CB -1.190 17.760 19.000 -0.084 0.000 0.826 232 A HN 0.746 nan 8.150 nan 0.000 0.447 233 N N -0.889 117.739 118.700 -0.120 0.000 2.104 233 N HA -0.164 4.542 4.740 -0.057 0.000 0.190 233 N C 1.660 177.083 175.510 -0.145 0.000 1.024 233 N CA 2.122 55.092 53.050 -0.134 0.000 0.853 233 N CB -0.205 38.222 38.487 -0.099 0.000 1.008 233 N HN 0.455 nan 8.380 nan 0.000 0.424 234 T N 0.771 115.246 114.554 -0.131 0.000 2.746 234 T HA -0.061 4.255 4.350 -0.057 0.000 0.267 234 T C 2.092 176.704 174.700 -0.146 0.000 1.039 234 T CA 1.008 63.017 62.100 -0.152 0.000 1.142 234 T CB -0.296 68.469 68.868 -0.172 0.000 0.866 234 T HN 0.040 nan 8.240 nan 0.000 0.444 235 V N 1.559 121.396 119.914 -0.128 0.000 2.287 235 V HA -0.219 3.867 4.120 -0.057 0.000 0.248 235 V C 2.677 178.710 176.094 -0.102 0.000 1.053 235 V CA 1.739 63.979 62.300 -0.099 0.000 1.027 235 V CB -0.538 31.235 31.823 -0.084 0.000 0.646 235 V HN 0.393 nan 8.190 nan 0.000 0.447 236 R N 0.508 120.868 120.500 -0.233 0.000 2.081 236 R HA -0.144 4.162 4.340 -0.057 0.000 0.235 236 R C 2.652 178.859 176.300 -0.155 0.000 1.131 236 R CA 1.759 57.614 56.100 -0.409 0.000 0.960 236 R CB -0.609 29.258 30.300 -0.722 0.000 0.856 236 R HN 0.714 nan 8.270 nan 0.000 0.436 237 S N 0.682 116.294 115.700 -0.146 0.000 2.368 237 S HA -0.159 4.277 4.470 -0.057 0.000 0.225 237 S C 1.581 176.133 174.600 -0.080 0.000 1.030 237 S CA 1.563 59.700 58.200 -0.105 0.000 0.999 237 S CB -0.515 62.612 63.200 -0.122 0.000 0.844 237 S HN 0.393 nan 8.310 nan 0.000 0.459 238 N N 1.114 119.762 118.700 -0.087 0.000 2.188 238 N HA 0.129 4.835 4.740 -0.057 0.000 0.184 238 N C 1.767 177.264 175.510 -0.021 0.000 1.018 238 N CA 1.329 54.331 53.050 -0.081 0.000 0.858 238 N CB -0.291 38.135 38.487 -0.101 0.000 0.989 238 N HN 0.389 nan 8.380 nan 0.000 0.426 239 I N 1.095 121.688 120.570 0.039 0.000 2.202 239 I HA -0.227 3.909 4.170 -0.057 0.000 0.242 239 I C 1.535 177.702 176.117 0.084 0.000 1.091 239 I CA 1.064 62.418 61.300 0.090 0.000 1.368 239 I CB -0.164 37.953 38.000 0.195 0.000 1.058 239 I HN 0.079 nan 8.210 nan 0.000 0.410 240 D N 0.833 121.300 120.400 0.112 0.000 2.123 240 D HA -0.216 4.390 4.640 -0.057 0.000 0.196 240 D C 2.129 178.456 176.300 0.046 0.000 0.992 240 D CA 1.241 55.292 54.000 0.086 0.000 0.833 240 D CB -0.349 40.499 40.800 0.079 0.000 0.954 240 D HN 0.420 nan 8.370 nan 0.000 0.455 241 R N 0.455 120.967 120.500 0.020 0.000 2.285 241 R HA -0.029 4.277 4.340 -0.057 0.000 0.213 241 R C 1.447 177.802 176.300 0.091 0.000 1.068 241 R CA 0.820 56.955 56.100 0.058 0.000 1.004 241 R CB -0.124 30.132 30.300 -0.073 0.000 0.873 241 R HN 0.101 nan 8.270 nan 0.000 0.467 242 V N 1.794 121.718 119.914 0.016 0.000 2.490 242 V HA -0.055 4.031 4.120 -0.057 0.000 0.238 242 V C 2.344 178.425 176.094 -0.021 0.000 1.056 242 V CA 1.145 63.430 62.300 -0.026 0.000 1.075 242 V CB -0.182 31.631 31.823 -0.016 0.000 0.746 242 V HN 0.432 nan 8.190 nan 0.000 0.479 243 I N -1.035 119.537 120.570 0.003 0.000 2.546 243 I HA -0.094 4.042 4.170 -0.057 0.000 0.255 243 I C 1.621 177.730 176.117 -0.013 0.000 1.163 243 I CA 1.604 62.901 61.300 -0.005 0.000 1.457 243 I CB -0.578 37.418 38.000 -0.006 0.000 1.092 243 I HN 0.174 nan 8.210 nan 0.000 0.434 244 D N 1.153 121.552 120.400 -0.000 0.000 2.348 244 D HA -0.082 4.524 4.640 -0.057 0.000 0.216 244 D C 1.764 178.044 176.300 -0.033 0.000 0.970 244 D CA 0.699 54.698 54.000 -0.003 0.000 0.889 244 D CB -0.111 40.702 40.800 0.022 0.000 0.912 244 D HN 0.477 nan 8.370 nan 0.000 0.524 245 Q N 0.539 120.300 119.800 -0.065 0.000 2.322 245 Q HA 0.003 4.309 4.340 -0.057 0.000 0.203 245 Q C -0.311 175.619 176.000 -0.116 0.000 0.923 245 Q CA 0.103 55.831 55.803 -0.125 0.000 0.949 245 Q CB 0.229 28.841 28.738 -0.209 0.000 1.039 245 Q HN 0.226 nan 8.270 nan 0.000 0.496 246 D N 0.560 120.912 120.400 -0.081 0.000 2.708 246 D HA -0.200 4.406 4.640 -0.057 0.000 0.236 246 D C -0.582 175.644 176.300 -0.124 0.000 1.146 246 D CA 0.699 54.649 54.000 -0.083 0.000 0.662 246 D CB -1.279 39.472 40.800 -0.081 0.000 1.059 246 D HN 0.295 nan 8.370 nan 0.000 0.428 247 L N -0.343 120.829 121.223 -0.084 0.000 2.346 247 L HA 0.683 4.988 4.340 -0.057 0.000 0.274 247 L C 0.747 177.660 176.870 0.072 0.000 1.007 247 L CA -0.976 53.850 54.840 -0.023 0.000 0.818 247 L CB 1.811 43.851 42.059 -0.032 0.000 1.284 247 L HN 0.033 nan 8.230 nan 0.000 0.424 248 A N 2.813 125.721 122.820 0.147 0.000 2.354 248 A HA 0.659 4.945 4.320 -0.057 0.000 0.269 248 A C -0.873 176.817 177.584 0.178 0.000 1.109 248 A CA -0.207 51.902 52.037 0.121 0.000 0.800 248 A CB 0.900 19.962 19.000 0.103 0.000 1.045 248 A HN 0.532 nan 8.150 nan 0.000 0.489 249 L N 2.727 124.014 121.223 0.107 0.000 2.431 249 L HA 0.724 5.030 4.340 -0.057 0.000 0.266 249 L C -1.090 175.830 176.870 0.084 0.000 0.978 249 L CA -0.294 54.621 54.840 0.125 0.000 0.822 249 L CB 2.265 44.383 42.059 0.098 0.000 1.310 249 L HN 0.463 nan 8.230 nan 0.000 0.409 250 V N 5.184 125.169 119.914 0.117 0.000 2.735 250 V HA 0.492 4.578 4.120 -0.057 0.000 0.310 250 V C -0.309 175.897 176.094 0.186 0.000 1.061 250 V CA -0.648 61.723 62.300 0.118 0.000 0.913 250 V CB 2.137 34.020 31.823 0.101 0.000 1.005 250 V HN 0.523 nan 8.190 nan 0.000 0.428 251 I N 3.752 124.452 120.570 0.216 0.000 2.243 251 I HA 0.197 4.333 4.170 -0.057 0.000 0.297 251 I C 1.612 177.950 176.117 0.369 0.000 1.161 251 I CA 0.307 61.770 61.300 0.271 0.000 1.298 251 I CB -0.063 38.050 38.000 0.189 0.000 1.475 251 I HN 0.833 nan 8.210 nan 0.000 0.561 252 G N 5.434 114.454 108.800 0.367 0.000 2.471 252 G HA2 -0.076 3.850 3.960 -0.057 0.000 0.219 252 G HA3 -0.076 3.850 3.960 -0.057 0.000 0.219 252 G C 0.577 175.578 174.900 0.168 0.000 1.125 252 G CA 0.255 45.547 45.100 0.320 0.000 0.775 252 G HN 0.572 nan 8.290 nan 0.000 0.548 253 E N -1.335 118.874 120.200 0.016 0.000 2.390 253 E HA 0.559 4.875 4.350 -0.057 0.000 0.277 253 E C -1.446 175.226 176.600 0.120 0.000 0.939 253 E CA -0.909 55.500 56.400 0.015 0.000 0.769 253 E CB 2.488 31.996 29.700 -0.320 0.000 1.251 253 E HN 0.181 nan 8.360 nan 0.000 0.450 254 F N -1.310 118.617 119.950 -0.039 0.000 2.713 254 F HA 0.801 5.294 4.527 -0.057 0.000 0.311 254 F C -0.378 175.467 175.800 0.074 0.000 1.141 254 F CA -0.711 57.143 58.000 -0.243 0.000 0.939 254 F CB 0.855 39.820 39.000 -0.057 0.000 1.325 254 F HN 0.527 nan 8.300 nan 0.000 0.453 255 G N -0.271 108.570 108.800 0.069 0.000 3.212 255 G HA2 0.694 4.620 3.960 -0.057 0.000 0.188 255 G HA3 0.694 4.620 3.960 -0.057 0.000 0.188 255 G C -1.828 173.009 174.900 -0.105 0.000 1.254 255 G CA -0.393 44.733 45.100 0.043 0.000 0.957 255 G HN 1.278 nan 8.290 nan 0.000 0.596 256 H N -2.324 116.554 119.070 -0.320 0.000 2.990 256 H HA 0.698 5.221 4.556 -0.056 0.000 0.343 256 H C -0.099 175.242 175.328 0.022 0.000 1.270 256 H CA -1.046 54.869 56.048 -0.222 0.000 1.118 256 H CB 1.195 30.642 29.762 -0.525 0.000 1.861 256 H HN 0.598 nan 8.280 nan 0.000 0.544 257 R N 1.689 122.274 120.500 0.141 0.000 2.640 257 R HA 0.163 4.469 4.340 -0.057 0.000 0.270 257 R C -0.624 175.741 176.300 0.108 0.000 1.024 257 R CA 0.300 56.459 56.100 0.099 0.000 1.085 257 R CB 0.113 30.458 30.300 0.075 0.000 0.963 257 R HN 0.982 nan 8.270 nan 0.000 0.426 258 H N 0.148 119.073 119.070 -0.241 0.000 2.933 258 H HA 0.324 4.846 4.556 -0.057 0.000 0.310 258 H C -0.169 174.996 175.328 -0.271 0.000 1.351 258 H CA -0.279 55.568 56.048 -0.335 0.000 1.137 258 H CB -0.162 29.101 29.762 -0.832 0.000 1.853 258 H HN 0.784 nan 8.280 nan 0.000 0.539 263 V N 2.981 122.941 119.914 0.077 0.000 2.686 263 V HA 0.411 4.497 4.120 -0.057 0.000 0.306 263 V C -0.649 175.501 176.094 0.094 0.000 1.065 263 V CA -0.839 61.525 62.300 0.106 0.000 0.894 263 V CB 1.973 33.892 31.823 0.159 0.000 1.004 263 V HN 0.580 nan 8.190 nan 0.000 0.424 264 D N 3.437 123.876 120.400 0.066 0.000 2.564 264 D HA 0.135 4.741 4.640 -0.057 0.000 0.226 264 D C 1.427 177.760 176.300 0.055 0.000 1.149 264 D CA -0.253 53.776 54.000 0.048 0.000 0.994 264 D CB 0.777 41.581 40.800 0.006 0.000 1.029 264 D HN 0.727 nan 8.370 nan 0.000 0.517 265 E N 1.527 121.805 120.200 0.130 0.000 2.153 265 E HA -0.209 4.107 4.350 -0.057 0.000 0.194 265 E C 0.484 177.110 176.600 0.045 0.000 0.988 265 E CA 0.755 57.258 56.400 0.172 0.000 0.811 265 E CB 0.044 29.998 29.700 0.424 0.000 0.746 265 E HN 0.326 nan 8.360 nan 0.000 0.466 266 D N 1.201 121.635 120.400 0.056 0.000 2.104 266 D HA -0.116 4.490 4.640 -0.057 0.000 0.194 266 D C 1.853 178.147 176.300 -0.010 0.000 0.994 266 D CA 2.293 56.308 54.000 0.026 0.000 0.830 266 D CB -0.464 40.359 40.800 0.038 0.000 0.959 266 D HN 0.261 nan 8.370 nan 0.000 0.452 267 T N 0.903 115.447 114.554 -0.016 0.000 2.857 267 T HA 0.015 4.331 4.350 -0.057 0.000 0.266 267 T C 2.240 176.922 174.700 -0.030 0.000 1.048 267 T CA 0.213 62.303 62.100 -0.016 0.000 1.139 267 T CB -0.037 68.808 68.868 -0.039 0.000 0.874 267 T HN 0.136 nan 8.240 nan 0.000 0.455 268 I N 0.668 121.164 120.570 -0.122 0.000 2.163 268 I HA -0.179 3.957 4.170 -0.057 0.000 0.243 268 I C 2.136 178.068 176.117 -0.308 0.000 1.085 268 I CA 1.044 62.186 61.300 -0.263 0.000 1.347 268 I CB -0.321 37.354 38.000 -0.543 0.000 1.044 268 I HN 0.170 nan 8.210 nan 0.000 0.408 269 L N 0.572 121.591 121.223 -0.339 0.000 1.994 269 L HA -0.201 4.105 4.340 -0.057 0.000 0.208 269 L C 2.887 179.753 176.870 -0.008 0.000 1.071 269 L CA 2.329 57.017 54.840 -0.253 0.000 0.745 269 L CB -1.106 40.829 42.059 -0.207 0.000 0.892 269 L HN 0.369 nan 8.230 nan 0.000 0.431 270 S N -2.067 113.643 115.700 0.017 0.000 2.371 270 S HA -0.239 4.197 4.470 -0.057 0.000 0.224 270 S C 2.149 176.814 174.600 0.109 0.000 1.029 270 S CA 0.938 59.180 58.200 0.069 0.000 0.978 270 S CB -0.991 62.250 63.200 0.068 0.000 0.833 270 S HN 0.394 nan 8.310 nan 0.000 0.466 271 Y N 2.330 122.615 120.300 -0.025 0.000 2.337 271 Y HA 0.171 4.687 4.550 -0.057 0.000 0.293 271 Y C 2.618 178.517 175.900 -0.002 0.000 1.123 271 Y CA 0.617 58.706 58.100 -0.019 0.000 1.201 271 Y CB -0.585 37.854 38.460 -0.036 0.000 1.011 271 Y HN 0.290 nan 8.280 nan 0.000 0.545 272 S N -0.004 115.702 115.700 0.010 0.000 2.356 272 S HA -0.219 4.217 4.470 -0.057 0.000 0.223 272 S C 1.881 176.465 174.600 -0.028 0.000 1.032 272 S CA 1.537 59.737 58.200 -0.000 0.000 1.005 272 S CB -0.324 62.996 63.200 0.199 0.000 0.867 272 S HN 0.508 nan 8.310 nan 0.000 0.449 273 E N 1.718 121.941 120.200 0.038 0.000 2.085 273 E HA -0.196 4.120 4.350 -0.057 0.000 0.194 273 E C 1.948 178.516 176.600 -0.053 0.000 0.994 273 E CA 1.698 58.108 56.400 0.017 0.000 0.801 273 E CB -0.351 29.390 29.700 0.067 0.000 0.743 273 E HN 0.609 nan 8.360 nan 0.000 0.453 274 E N -0.957 119.190 120.200 -0.089 0.000 2.110 274 E HA -0.161 4.155 4.350 -0.057 0.000 0.193 274 E C 1.379 177.859 176.600 -0.201 0.000 0.988 274 E CA 1.821 58.145 56.400 -0.126 0.000 0.804 274 E CB -0.105 29.528 29.700 -0.111 0.000 0.745 274 E HN 0.466 nan 8.360 nan 0.000 0.458 275 T N -3.813 110.552 114.554 -0.314 0.000 3.069 275 T HA 0.294 4.610 4.350 -0.057 0.000 0.252 275 T C 1.256 175.851 174.700 -0.175 0.000 1.053 275 T CA 0.413 62.337 62.100 -0.294 0.000 0.964 275 T CB 0.700 69.292 68.868 -0.461 0.000 1.005 275 T HN 0.288 nan 8.240 nan 0.000 0.532 276 G N 1.366 110.081 108.800 -0.142 0.000 2.176 276 G HA2 -0.229 3.697 3.960 -0.057 0.000 0.252 276 G HA3 -0.229 3.697 3.960 -0.057 0.000 0.252 276 G C 0.026 174.854 174.900 -0.120 0.000 1.024 276 G CA 0.169 45.196 45.100 -0.121 0.000 0.755 276 G HN 0.675 nan 8.290 nan 0.000 0.507 277 T N 0.792 115.285 114.554 -0.102 0.000 2.806 277 T HA 0.591 4.907 4.350 -0.057 0.000 0.290 277 T C 1.079 175.751 174.700 -0.047 0.000 0.966 277 T CA 0.348 62.412 62.100 -0.060 0.000 1.060 277 T CB 1.663 70.513 68.868 -0.031 0.000 0.927 277 T HN 0.938 nan 8.240 nan 0.000 0.485 278 G N 2.609 111.359 108.800 -0.084 0.000 2.572 278 G HA2 0.567 4.493 3.960 -0.057 0.000 0.261 278 G HA3 0.567 4.493 3.960 -0.057 0.000 0.261 278 G C -0.675 174.243 174.900 0.030 0.000 1.197 278 G CA -0.797 44.202 45.100 -0.167 0.000 0.870 278 G HN 0.812 nan 8.290 nan 0.000 0.548 279 W N -0.815 120.482 121.300 -0.005 0.000 3.137 279 W HA 0.640 5.265 4.660 -0.059 0.000 0.324 279 W C -2.264 174.383 176.519 0.213 0.000 1.253 279 W CA -1.258 56.155 57.345 0.114 0.000 1.183 279 W CB 1.100 30.582 29.460 0.036 0.000 1.424 279 W HN 0.374 nan 8.180 nan 0.000 0.566 280 L N 2.589 124.278 121.223 0.777 0.000 2.491 280 L HA 0.549 4.855 4.340 -0.057 0.000 0.267 280 L C 0.238 177.412 176.870 0.507 0.000 0.971 280 L CA -0.758 54.408 54.840 0.544 0.000 0.857 280 L CB 1.505 43.749 42.059 0.310 0.000 1.226 280 L HN 0.600 nan 8.230 nan 0.000 0.408 281 A N 3.182 126.207 122.820 0.341 0.000 2.371 281 A HA 0.335 4.620 4.320 -0.057 0.000 0.257 281 A C -1.010 176.619 177.584 0.074 0.000 1.089 281 A CA -0.242 51.649 52.037 -0.243 0.000 0.794 281 A CB 0.651 19.374 19.000 -0.463 0.000 1.029 281 A HN 0.797 nan 8.150 nan 0.000 0.488 282 W N 2.885 124.200 121.300 0.025 0.000 2.429 282 W HA 0.535 5.163 4.660 -0.054 0.000 0.314 282 W C -0.400 176.344 176.519 0.373 0.000 1.062 282 W CA 0.011 57.478 57.345 0.202 0.000 1.211 282 W CB 1.782 31.383 29.460 0.236 0.000 1.305 282 W HN 0.979 nan 8.180 nan 0.000 0.476 283 S N 4.563 120.219 115.700 -0.073 0.000 2.671 283 S HA 0.286 4.722 4.470 -0.057 0.000 0.277 283 S C 0.337 174.852 174.600 -0.141 0.000 1.165 283 S CA -0.853 57.059 58.200 -0.481 0.000 0.822 283 S CB 1.640 63.932 63.200 -1.514 0.000 1.150 283 S HN 0.756 nan 8.310 nan 0.000 0.479 284 W N 1.688 122.842 121.300 -0.245 0.000 2.332 284 W HA 0.094 4.719 4.660 -0.059 0.000 0.321 284 W C 0.585 176.961 176.519 -0.239 0.000 1.219 284 W CA 1.652 58.902 57.345 -0.157 0.000 1.277 284 W CB -0.142 29.310 29.460 -0.014 0.000 1.161 284 W HN 0.818 nan 8.180 nan 0.000 0.476 285 K N -2.328 117.891 120.400 -0.302 0.000 2.597 285 K HA 0.371 4.657 4.320 -0.057 0.000 0.282 285 K C -0.223 176.081 176.600 -0.493 0.000 0.975 285 K CA 0.192 56.056 56.287 -0.706 0.000 0.867 285 K CB 1.100 32.688 32.500 -1.521 0.000 1.465 285 K HN 0.077 nan 8.250 nan 0.000 0.417 286 G N 1.246 109.779 108.800 -0.444 0.000 2.154 286 G HA2 -0.189 3.737 3.960 -0.057 0.000 0.186 286 G HA3 -0.189 3.737 3.960 -0.057 0.000 0.186 286 G C -0.468 174.496 174.900 0.107 0.000 1.000 286 G CA -0.256 44.701 45.100 -0.239 0.000 0.664 286 G HN 0.538 nan 8.290 nan 0.000 0.513 287 N N 1.425 120.152 118.700 0.045 0.000 2.441 287 N HA 0.336 5.042 4.740 -0.057 0.000 0.251 287 N C 1.187 176.772 175.510 0.125 0.000 1.242 287 N CA 0.878 54.005 53.050 0.127 0.000 0.898 287 N CB 0.964 39.541 38.487 0.150 0.000 1.100 287 N HN 0.743 nan 8.380 nan 0.000 0.443 288 S N 0.468 116.266 115.700 0.163 0.000 2.587 288 S HA 0.154 4.590 4.470 -0.057 0.000 0.260 288 S C 1.453 176.110 174.600 0.096 0.000 1.353 288 S CA -0.153 58.127 58.200 0.134 0.000 0.995 288 S CB 0.760 64.057 63.200 0.162 0.000 0.912 288 S HN 0.608 nan 8.310 nan 0.000 0.568 289 A N 1.273 124.116 122.820 0.038 0.000 1.948 289 A HA -0.038 4.248 4.320 -0.057 0.000 0.220 289 A C 2.435 179.997 177.584 -0.036 0.000 1.177 289 A CA 2.331 54.370 52.037 0.004 0.000 0.636 289 A CB -2.095 16.899 19.000 -0.010 0.000 0.815 289 A HN 1.272 nan 8.150 nan 0.000 0.449 290 E N -2.353 117.767 120.200 -0.134 0.000 2.153 290 E HA -0.191 4.125 4.350 -0.057 0.000 0.194 290 E C 1.515 177.898 176.600 -0.362 0.000 0.988 290 E CA 1.183 57.372 56.400 -0.351 0.000 0.811 290 E CB -0.657 28.605 29.700 -0.730 0.000 0.746 290 E HN 0.867 nan 8.360 nan 0.000 0.466 291 W N 0.847 122.083 121.300 -0.106 0.000 2.846 291 W HA 0.164 4.787 4.660 -0.062 0.000 0.391 291 W C 0.606 176.852 176.519 -0.455 0.000 1.011 291 W CA 0.229 57.342 57.345 -0.386 0.000 1.832 291 W CB 0.526 29.808 29.460 -0.297 0.000 1.151 291 W HN 0.527 nan 8.180 nan 0.000 0.582 292 D N -0.481 119.902 120.400 -0.029 0.000 2.348 292 D HA -0.246 4.360 4.640 -0.057 0.000 0.216 292 D C 1.492 177.791 176.300 -0.002 0.000 0.970 292 D CA 0.676 54.669 54.000 -0.011 0.000 0.889 292 D CB -1.098 39.712 40.800 0.016 0.000 0.912 292 D HN 0.358 nan 8.370 nan 0.000 0.524 293 Y N -0.333 119.997 120.300 0.050 0.000 2.569 293 Y HA 0.119 4.636 4.550 -0.056 0.000 0.293 293 Y C 1.657 177.637 175.900 0.132 0.000 1.144 293 Y CA 0.320 58.455 58.100 0.059 0.000 1.321 293 Y CB -0.656 37.782 38.460 -0.037 0.000 0.982 293 Y HN -0.020 nan 8.280 nan 0.000 0.558 294 L N 0.316 121.372 121.223 -0.278 0.000 2.591 294 L HA 0.095 4.401 4.340 -0.057 0.000 0.228 294 L C -0.105 176.969 176.870 0.340 0.000 1.133 294 L CA 0.001 54.846 54.840 0.008 0.000 0.880 294 L CB -0.324 41.743 42.059 0.013 0.000 1.033 294 L HN 0.061 nan 8.230 nan 0.000 0.450 295 D N 0.441 120.938 120.400 0.161 0.000 2.417 295 D HA 0.065 4.671 4.640 -0.057 0.000 0.250 295 D C 1.080 177.428 176.300 0.080 0.000 1.166 295 D CA 0.281 54.292 54.000 0.019 0.000 0.881 295 D CB 1.346 42.060 40.800 -0.143 0.000 1.164 295 D HN -0.002 nan 8.370 nan 0.000 0.467 296 L N 0.956 122.097 121.223 -0.137 0.000 2.240 296 L HA 0.016 4.322 4.340 -0.057 0.000 0.211 296 L C 1.114 177.705 176.870 -0.465 0.000 1.106 296 L CA 0.705 55.360 54.840 -0.308 0.000 0.793 296 L CB 0.068 41.941 42.059 -0.310 0.000 0.927 296 L HN 0.186 nan 8.230 nan 0.000 0.446 297 S N -1.397 113.867 115.700 -0.727 0.000 2.541 297 S HA 0.259 4.695 4.470 -0.057 0.000 0.280 297 S C 0.531 174.772 174.600 -0.598 0.000 1.112 297 S CA -0.685 57.030 58.200 -0.808 0.000 0.925 297 S CB 1.599 63.861 63.200 -1.564 0.000 1.067 297 S HN 0.151 nan 8.310 nan 0.000 0.479 298 E N 1.271 121.251 120.200 -0.367 0.000 2.107 298 E HA -0.035 4.280 4.350 -0.057 0.000 0.191 298 E C -0.041 176.352 176.600 -0.345 0.000 0.982 298 E CA 0.889 57.120 56.400 -0.282 0.000 0.809 298 E CB 0.083 29.699 29.700 -0.141 0.000 0.756 298 E HN 0.767 nan 8.360 nan 0.000 0.459 299 D N -1.772 118.438 120.400 -0.317 0.000 2.433 299 D HA 0.021 4.627 4.640 -0.057 0.000 0.236 299 D C -0.073 176.060 176.300 -0.279 0.000 1.026 299 D CA -0.814 53.047 54.000 -0.231 0.000 0.884 299 D CB 0.289 41.106 40.800 0.029 0.000 1.384 299 D HN -0.043 nan 8.370 nan 0.000 0.477 300 W N 0.913 122.206 121.300 -0.011 0.000 2.392 300 W HA 0.015 4.639 4.660 -0.060 0.000 0.279 300 W C 2.287 178.984 176.519 0.297 0.000 1.225 300 W CA 1.089 58.510 57.345 0.126 0.000 1.233 300 W CB -0.053 29.468 29.460 0.102 0.000 1.122 300 W HN 0.633 nan 8.180 nan 0.000 0.561 301 A N -0.254 122.786 122.820 0.367 0.000 2.208 301 A HA 0.372 4.658 4.320 -0.057 0.000 0.209 301 A C 1.822 179.584 177.584 0.296 0.000 1.161 301 A CA 0.942 53.149 52.037 0.283 0.000 0.782 301 A CB -0.943 18.156 19.000 0.164 0.000 0.816 301 A HN 0.558 nan 8.150 nan 0.000 0.477 302 G N -0.228 108.758 108.800 0.312 0.000 2.160 302 G HA2 -0.327 3.599 3.960 -0.057 0.000 0.251 302 G HA3 -0.327 3.599 3.960 -0.057 0.000 0.251 302 G C 0.451 175.395 174.900 0.073 0.000 1.008 302 G CA 0.654 45.937 45.100 0.304 0.000 0.724 302 G HN 0.665 nan 8.290 nan 0.000 0.514 303 N N -0.628 118.030 118.700 -0.070 0.000 2.463 303 N HA 0.117 4.823 4.740 -0.057 0.000 0.181 303 N C 0.319 175.483 175.510 -0.575 0.000 1.078 303 N CA 0.569 53.431 53.050 -0.313 0.000 0.902 303 N CB 0.106 38.340 38.487 -0.421 0.000 0.970 303 N HN 0.672 nan 8.380 nan 0.000 0.451 304 H N 0.092 119.145 119.070 -0.027 0.000 2.761 304 H HA 0.284 4.806 4.556 -0.057 0.000 0.263 304 H C -0.796 174.467 175.328 -0.108 0.000 1.292 304 H CA -0.505 55.511 56.048 -0.053 0.000 1.540 304 H CB 0.672 30.396 29.762 -0.062 0.000 1.569 304 H HN -0.059 nan 8.280 nan 0.000 0.510 305 L N 2.027 123.250 121.223 -0.000 0.000 2.452 305 L HA 0.198 4.504 4.340 -0.057 0.000 0.267 305 L C 1.151 177.997 176.870 -0.041 0.000 1.188 305 L CA -0.395 54.403 54.840 -0.071 0.000 0.821 305 L CB 0.704 42.758 42.059 -0.009 0.000 1.102 305 L HN 0.613 nan 8.230 nan 0.000 0.470 306 T N -2.728 111.779 114.554 -0.079 0.000 2.732 306 T HA 0.055 4.371 4.350 -0.057 0.000 0.287 306 T C 0.752 175.469 174.700 0.029 0.000 0.993 306 T CA -0.698 61.394 62.100 -0.013 0.000 0.966 306 T CB 0.789 69.666 68.868 0.014 0.000 1.047 306 T HN 0.513 nan 8.240 nan 0.000 0.527 307 D N -0.642 119.792 120.400 0.056 0.000 2.149 307 D HA -0.100 4.506 4.640 -0.057 0.000 0.198 307 D C 1.562 177.922 176.300 0.100 0.000 0.990 307 D CA 1.206 55.246 54.000 0.067 0.000 0.839 307 D CB -0.357 40.478 40.800 0.059 0.000 0.948 307 D HN 0.750 nan 8.370 nan 0.000 0.460 308 W N 1.768 122.975 121.300 -0.155 0.000 2.355 308 W HA -0.161 4.464 4.660 -0.058 0.000 0.309 308 W C 2.099 178.558 176.519 -0.100 0.000 1.206 308 W CA 1.314 58.523 57.345 -0.227 0.000 1.284 308 W CB -0.324 28.947 29.460 -0.316 0.000 1.145 308 W HN 0.011 nan 8.180 nan 0.000 0.502 309 G N 0.706 109.399 108.800 -0.177 0.000 2.418 309 G HA2 -0.362 3.564 3.960 -0.057 0.000 0.217 309 G HA3 -0.362 3.564 3.960 -0.057 0.000 0.217 309 G C 1.217 176.035 174.900 -0.136 0.000 1.158 309 G CA 1.357 46.294 45.100 -0.272 0.000 0.771 309 G HN 0.418 nan 8.290 nan 0.000 0.545 310 N N -0.118 118.577 118.700 -0.009 0.000 2.104 310 N HA -0.131 4.575 4.740 -0.057 0.000 0.190 310 N C 2.264 177.817 175.510 0.071 0.000 1.024 310 N CA 1.034 54.150 53.050 0.110 0.000 0.853 310 N CB -0.096 38.469 38.487 0.130 0.000 1.008 310 N HN 0.162 nan 8.380 nan 0.000 0.424 311 R N 1.206 121.725 120.500 0.032 0.000 2.081 311 R HA -0.012 4.294 4.340 -0.057 0.000 0.235 311 R C 1.746 178.035 176.300 -0.020 0.000 1.131 311 R CA 1.233 57.361 56.100 0.048 0.000 0.960 311 R CB -0.464 29.911 30.300 0.125 0.000 0.856 311 R HN 0.167 nan 8.270 nan 0.000 0.436 312 I N -0.068 120.399 120.570 -0.171 0.000 2.286 312 I HA -0.155 3.981 4.170 -0.057 0.000 0.245 312 I C 2.144 178.242 176.117 -0.031 0.000 1.104 312 I CA 1.000 62.190 61.300 -0.183 0.000 1.397 312 I CB -0.826 36.910 38.000 -0.440 0.000 1.072 312 I HN 0.037 nan 8.210 nan 0.000 0.417 313 V N 0.235 120.072 119.914 -0.128 0.000 2.346 313 V HA -0.166 3.920 4.120 -0.057 0.000 0.244 313 V C 2.105 178.039 176.094 -0.267 0.000 1.037 313 V CA 1.484 63.639 62.300 -0.243 0.000 1.029 313 V CB -0.641 30.900 31.823 -0.470 0.000 0.663 313 V HN 0.415 nan 8.190 nan 0.000 0.454 314 H N -0.556 118.538 119.070 0.039 0.000 2.652 314 H HA 0.360 4.882 4.556 -0.056 0.000 0.274 314 H C 1.040 176.395 175.328 0.044 0.000 1.021 314 H CA 0.557 56.628 56.048 0.039 0.000 1.187 314 H CB 0.372 30.150 29.762 0.027 0.000 1.505 314 H HN 0.460 nan 8.280 nan 0.000 0.530 315 G N 0.367 109.245 108.800 0.129 0.000 2.522 315 G HA2 0.450 4.376 3.960 -0.057 0.000 0.304 315 G HA3 0.450 4.376 3.960 -0.057 0.000 0.304 315 G C -0.179 174.778 174.900 0.095 0.000 1.210 315 G CA -0.104 45.058 45.100 0.104 0.000 0.960 315 G HN 0.314 nan 8.290 nan 0.000 0.497 316 A N 0.459 123.328 122.820 0.081 0.000 2.567 316 A HA 0.273 4.558 4.320 -0.057 0.000 0.240 316 A C 1.133 178.770 177.584 0.088 0.000 1.053 316 A CA 0.554 52.636 52.037 0.076 0.000 0.755 316 A CB -0.232 18.805 19.000 0.061 0.000 0.978 316 A HN 1.084 nan 8.150 nan 0.000 0.507 317 N N -0.004 118.757 118.700 0.103 0.000 2.753 317 N HA -0.181 4.525 4.740 -0.057 0.000 0.251 317 N C 0.601 176.261 175.510 0.249 0.000 1.097 317 N CA 1.454 54.592 53.050 0.145 0.000 0.786 317 N CB -1.590 36.969 38.487 0.119 0.000 1.137 317 N HN 1.087 nan 8.380 nan 0.000 0.566 318 G N -0.048 108.882 108.800 0.217 0.000 2.543 318 G HA2 0.556 4.482 3.960 -0.057 0.000 0.267 318 G HA3 0.556 4.482 3.960 -0.057 0.000 0.267 318 G C 1.375 176.444 174.900 0.282 0.000 1.406 318 G CA -0.289 44.996 45.100 0.309 0.000 1.048 318 G HN 0.069 nan 8.290 nan 0.000 0.548 319 L N -0.598 120.759 121.223 0.224 0.000 2.005 319 L HA -0.110 4.196 4.340 -0.057 0.000 0.207 319 L C 3.169 180.050 176.870 0.018 0.000 1.072 319 L CA 1.087 55.968 54.840 0.069 0.000 0.744 319 L CB -0.450 41.618 42.059 0.015 0.000 0.895 319 L HN 0.415 nan 8.230 nan 0.000 0.433 320 Q N -0.106 119.701 119.800 0.012 0.000 2.124 320 Q HA -0.184 4.122 4.340 -0.057 0.000 0.202 320 Q C 2.083 178.108 176.000 0.042 0.000 0.977 320 Q CA 1.158 56.974 55.803 0.022 0.000 0.850 320 Q CB -0.127 28.640 28.738 0.049 0.000 0.901 320 Q HN 0.495 nan 8.270 nan 0.000 0.429 321 E N -0.334 119.903 120.200 0.062 0.000 2.158 321 E HA -0.058 4.257 4.350 -0.057 0.000 0.191 321 E C 1.805 178.433 176.600 0.047 0.000 0.982 321 E CA 1.610 58.047 56.400 0.061 0.000 0.823 321 E CB 0.168 29.913 29.700 0.076 0.000 0.766 321 E HN 0.537 nan 8.360 nan 0.000 0.468 322 T N -3.713 110.867 114.554 0.044 0.000 3.009 322 T HA 0.153 4.469 4.350 -0.057 0.000 0.267 322 T C 0.873 175.548 174.700 -0.043 0.000 0.942 322 T CA -0.145 61.965 62.100 0.017 0.000 0.883 322 T CB 0.185 69.083 68.868 0.049 0.000 1.192 322 T HN -0.064 nan 8.240 nan 0.000 0.524 323 S N 1.971 117.634 115.700 -0.062 0.000 2.510 323 S HA 0.455 4.891 4.470 -0.057 0.000 0.279 323 S C -0.544 174.022 174.600 -0.057 0.000 1.284 323 S CA -0.308 57.822 58.200 -0.118 0.000 1.059 323 S CB 0.130 63.247 63.200 -0.138 0.000 0.901 323 S HN 0.389 nan 8.310 nan 0.000 0.491 324 K N 5.901 126.272 120.400 -0.049 0.000 2.292 324 K HA 0.559 4.845 4.320 -0.057 0.000 0.257 324 K C -2.874 173.797 176.600 0.119 0.000 0.940 324 K CA -1.796 54.507 56.287 0.026 0.000 0.811 324 K CB 1.416 33.933 32.500 0.028 0.000 1.120 324 K HN 0.608 nan 8.250 nan 0.000 0.428 325 P HA 0.090 nan 4.420 nan 0.000 0.269 325 P C -0.072 177.434 177.300 0.343 0.000 1.215 325 P CA -0.277 62.975 63.100 0.253 0.000 0.780 325 P CB 0.529 32.342 31.700 0.188 0.000 0.898 326 S N 0.666 116.611 115.700 0.409 0.000 2.558 326 S HA 0.015 4.451 4.470 -0.057 0.000 0.288 326 S C 1.452 176.051 174.600 -0.002 0.000 1.318 326 S CA 0.445 58.669 58.200 0.040 0.000 1.056 326 S CB -0.350 62.592 63.200 -0.430 0.000 0.853 326 S HN 0.637 nan 8.310 nan 0.000 0.505 327 T N 2.174 116.687 114.554 -0.069 0.000 3.118 327 T HA 0.003 4.318 4.350 -0.057 0.000 0.260 327 T C 1.526 176.129 174.700 -0.162 0.000 1.139 327 T CA 0.801 62.868 62.100 -0.055 0.000 1.085 327 T CB -0.338 68.516 68.868 -0.023 0.000 0.934 327 T HN 0.421 nan 8.240 nan 0.000 0.518 328 V N 0.312 120.002 119.914 -0.373 0.000 2.759 328 V HA 0.118 4.204 4.120 -0.057 0.000 0.256 328 V C 1.174 177.023 176.094 -0.409 0.000 1.080 328 V CA 0.874 62.885 62.300 -0.482 0.000 1.101 328 V CB -0.991 30.384 31.823 -0.746 0.000 0.698 328 V HN 0.492 nan 8.190 nan 0.000 0.477 329 F N 0.000 119.897 119.950 -0.088 0.000 2.286 329 F HA 0.000 4.492 4.527 -0.058 0.000 0.279 329 F CA 0.000 57.964 58.000 -0.060 0.000 1.383 329 F CB 0.000 38.972 39.000 -0.047 0.000 1.145 329 F HN 0.000 nan 8.300 nan 0.000 0.574