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 3f4b_1_D DATA FIRST_RESID 80 DATA SEQUENCE NEICFIAGVG DSNGYGWGIA KELSKRNVKV IFGVWPPVYN IFIKNLESGK DATA SEQUENCE FDKDMIINND NSKRMQILDV LPLDAGFDNY DDIDEDTKNN KRYNNLKNYS DATA SEQUENCE IEEVANLIYN KYGKISMLVH SLANGREVQK SLLDTSRDGY LDAISKSSYS DATA SEQUENCE LISLCKHFCK FMNSGGSVVS LTYQASQKVV PGYGGGMSSA KAALESDTRV DATA SEQUENCE LAYYLGRKYN IRINTISAGP LKSRAATAIX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE YSFIDYAIDY SEKYAPLKKK LLSTDVGSVA SFLLSKESSA VTGQTIYVDN DATA SEQUENCE GLNIMFGPDD 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 80 N HA 0.000 nan 4.740 nan 0.000 0.220 80 N C 0.000 175.507 175.510 -0.004 0.000 1.280 80 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 80 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 81 E N 1.292 121.484 120.200 -0.013 0.000 2.343 81 E HA 0.545 4.891 4.350 -0.006 0.000 0.269 81 E C -0.279 176.299 176.600 -0.038 0.000 1.047 81 E CA -0.276 56.114 56.400 -0.016 0.000 0.874 81 E CB 1.224 30.916 29.700 -0.014 0.000 1.033 81 E HN 0.378 nan 8.360 nan 0.000 0.409 82 I N 1.777 122.326 120.570 -0.034 0.000 2.608 82 I HA 0.326 4.492 4.170 -0.006 0.000 0.295 82 I C -0.908 175.186 176.117 -0.040 0.000 1.049 82 I CA -0.891 60.371 61.300 -0.063 0.000 1.063 82 I CB 1.900 39.852 38.000 -0.080 0.000 1.248 82 I HN 0.491 nan 8.210 nan 0.000 0.424 83 C N 6.294 125.554 119.300 -0.067 0.000 2.431 83 C HA 0.511 4.967 4.460 -0.006 0.000 0.321 83 C C -0.579 174.398 174.990 -0.021 0.000 1.202 83 C CA -0.771 58.220 59.018 -0.045 0.000 1.398 83 C CB 0.377 28.067 27.740 -0.082 0.000 2.047 83 C HN 0.734 nan 8.230 nan 0.000 0.465 84 F N 6.950 126.814 119.950 -0.142 0.000 2.424 84 F HA 0.606 5.128 4.527 -0.008 0.000 0.356 84 F C 0.033 175.748 175.800 -0.142 0.000 1.110 84 F CA -0.418 57.491 58.000 -0.152 0.000 1.161 84 F CB 0.520 39.404 39.000 -0.193 0.000 1.115 84 F HN 0.529 nan 8.300 nan 0.000 0.507 85 I N 7.639 127.829 120.570 -0.634 0.000 2.361 85 I HA 0.276 4.443 4.170 -0.006 0.000 0.282 85 I C 0.121 175.810 176.117 -0.713 0.000 1.075 85 I CA -0.615 60.389 61.300 -0.493 0.000 1.205 85 I CB 0.678 38.625 38.000 -0.088 0.000 1.406 85 I HN 0.667 nan 8.210 nan 0.000 0.481 86 A N 4.442 126.731 122.820 -0.885 0.000 2.454 86 A HA 0.546 4.863 4.320 -0.006 0.000 0.260 86 A C 1.122 178.517 177.584 -0.315 0.000 1.106 86 A CA 0.558 52.243 52.037 -0.586 0.000 0.780 86 A CB 0.037 18.825 19.000 -0.353 0.000 1.044 86 A HN 1.128 nan 8.150 nan 0.000 0.498 87 G N 0.852 109.527 108.800 -0.208 0.000 2.215 87 G HA2 0.071 4.028 3.960 -0.006 0.000 0.198 87 G HA3 0.071 4.028 3.960 -0.006 0.000 0.198 87 G C -0.186 174.619 174.900 -0.158 0.000 1.047 87 G CA 0.003 44.994 45.100 -0.180 0.000 0.747 87 G HN 1.972 nan 8.290 nan 0.000 0.495 88 V N 0.251 120.047 119.914 -0.197 0.000 2.417 88 V HA 0.819 4.936 4.120 -0.006 0.000 0.291 88 V C 1.013 176.851 176.094 -0.427 0.000 1.024 88 V CA 0.725 62.846 62.300 -0.297 0.000 0.861 88 V CB 1.548 33.094 31.823 -0.461 0.000 0.985 88 V HN 0.893 nan 8.190 nan 0.000 0.436 89 G N 4.696 113.323 108.800 -0.289 0.000 3.192 89 G HA2 0.488 4.445 3.960 -0.006 0.000 0.239 89 G HA3 0.488 4.445 3.960 -0.006 0.000 0.239 89 G C -0.171 174.673 174.900 -0.094 0.000 1.084 89 G CA 0.588 45.557 45.100 -0.219 0.000 0.784 89 G HN 0.914 nan 8.290 nan 0.000 0.540 90 D N -2.346 117.966 120.400 -0.148 0.000 2.871 90 D HA 0.070 4.707 4.640 -0.006 0.000 0.330 90 D C 0.671 176.661 176.300 -0.517 0.000 1.364 90 D CA 0.174 54.081 54.000 -0.155 0.000 0.759 90 D CB -0.075 40.700 40.800 -0.042 0.000 1.325 90 D HN -0.011 nan 8.370 nan 0.000 0.452 91 S N -1.322 113.850 115.700 -0.879 0.000 2.631 91 S HA 0.098 4.564 4.470 -0.006 0.000 0.217 91 S C 0.330 174.594 174.600 -0.560 0.000 0.958 91 S CA 0.040 57.434 58.200 -1.343 0.000 0.920 91 S CB -0.675 61.473 63.200 -1.753 0.000 0.776 91 S HN 0.391 nan 8.310 nan 0.000 0.517 92 N N 1.509 120.030 118.700 -0.298 0.000 2.280 92 N HA 0.286 5.022 4.740 -0.006 0.000 0.192 92 N C 0.795 176.218 175.510 -0.145 0.000 1.109 92 N CA 0.456 53.403 53.050 -0.172 0.000 0.855 92 N CB 0.361 38.771 38.487 -0.128 0.000 0.974 92 N HN 0.564 nan 8.380 nan 0.000 0.482 93 G N -1.304 107.431 108.800 -0.109 0.000 2.583 93 G HA2 0.197 4.154 3.960 -0.006 0.000 0.280 93 G HA3 0.197 4.154 3.960 -0.006 0.000 0.280 93 G C -0.034 174.822 174.900 -0.074 0.000 1.376 93 G CA -0.248 44.788 45.100 -0.107 0.000 1.043 93 G HN 0.026 nan 8.290 nan 0.000 0.538 94 Y N 0.331 120.650 120.300 0.031 0.000 2.365 94 Y HA 0.100 4.648 4.550 -0.004 0.000 0.293 94 Y C 2.879 178.808 175.900 0.049 0.000 1.119 94 Y CA 1.043 59.167 58.100 0.041 0.000 1.203 94 Y CB -0.352 38.121 38.460 0.022 0.000 1.026 94 Y HN 0.499 nan 8.280 nan 0.000 0.549 95 G N -0.352 108.558 108.800 0.182 0.000 2.442 95 G HA2 -0.279 3.678 3.960 -0.006 0.000 0.219 95 G HA3 -0.279 3.678 3.960 -0.006 0.000 0.219 95 G C 1.655 176.659 174.900 0.173 0.000 1.141 95 G CA 0.681 45.857 45.100 0.126 0.000 0.763 95 G HN 0.530 nan 8.290 nan 0.000 0.554 96 W N 1.745 123.030 121.300 -0.025 0.000 2.407 96 W HA -0.032 4.626 4.660 -0.004 0.000 0.305 96 W C 2.336 178.882 176.519 0.045 0.000 1.196 96 W CA 1.358 58.686 57.345 -0.028 0.000 1.311 96 W CB -0.485 28.887 29.460 -0.147 0.000 1.135 96 W HN 0.234 nan 8.180 nan 0.000 0.514 97 G N 1.337 110.265 108.800 0.214 0.000 2.440 97 G HA2 -0.295 3.661 3.960 -0.006 0.000 0.218 97 G HA3 -0.295 3.661 3.960 -0.006 0.000 0.218 97 G C 1.567 176.502 174.900 0.058 0.000 1.154 97 G CA 1.384 46.569 45.100 0.140 0.000 0.767 97 G HN 0.301 nan 8.290 nan 0.000 0.552 98 I N 1.287 121.901 120.570 0.075 0.000 2.252 98 I HA -0.155 4.012 4.170 -0.006 0.000 0.245 98 I C 3.298 179.389 176.117 -0.044 0.000 1.102 98 I CA 0.902 62.218 61.300 0.025 0.000 1.385 98 I CB -0.241 37.780 38.000 0.034 0.000 1.064 98 I HN 0.243 nan 8.210 nan 0.000 0.414 99 A N 1.022 123.795 122.820 -0.078 0.000 1.908 99 A HA -0.243 4.073 4.320 -0.006 0.000 0.218 99 A C 2.313 179.755 177.584 -0.237 0.000 1.181 99 A CA 1.744 53.679 52.037 -0.170 0.000 0.627 99 A CB -0.472 18.447 19.000 -0.136 0.000 0.818 99 A HN 0.354 nan 8.150 nan 0.000 0.445 100 K N -0.551 119.682 120.400 -0.277 0.000 2.026 100 K HA -0.128 4.188 4.320 -0.006 0.000 0.208 100 K C 1.809 178.350 176.600 -0.098 0.000 1.048 100 K CA 1.361 57.525 56.287 -0.205 0.000 0.929 100 K CB -0.182 32.231 32.500 -0.145 0.000 0.713 100 K HN 0.411 nan 8.250 nan 0.000 0.439 101 E N 1.024 121.188 120.200 -0.060 0.000 2.208 101 E HA -0.075 4.271 4.350 -0.006 0.000 0.193 101 E C 2.087 178.669 176.600 -0.031 0.000 0.988 101 E CA 0.625 57.010 56.400 -0.024 0.000 0.828 101 E CB -0.076 29.628 29.700 0.006 0.000 0.763 101 E HN 0.313 nan 8.360 nan 0.000 0.478 102 L N 0.757 121.947 121.223 -0.055 0.000 2.201 102 L HA -0.115 4.221 4.340 -0.006 0.000 0.212 102 L C 2.344 179.174 176.870 -0.067 0.000 1.105 102 L CA 0.679 55.482 54.840 -0.060 0.000 0.775 102 L CB -0.192 41.816 42.059 -0.086 0.000 0.913 102 L HN 0.018 nan 8.230 nan 0.000 0.440 103 S N -0.251 115.399 115.700 -0.083 0.000 2.368 103 S HA -0.169 4.297 4.470 -0.006 0.000 0.224 103 S C 1.875 176.450 174.600 -0.041 0.000 1.029 103 S CA 1.055 59.212 58.200 -0.072 0.000 0.988 103 S CB -0.093 63.054 63.200 -0.087 0.000 0.838 103 S HN 0.341 nan 8.310 nan 0.000 0.462 104 K N 0.977 121.358 120.400 -0.031 0.000 2.173 104 K HA -0.159 4.157 4.320 -0.006 0.000 0.207 104 K C 1.604 178.199 176.600 -0.009 0.000 1.046 104 K CA 1.303 57.583 56.287 -0.013 0.000 0.929 104 K CB -0.117 32.381 32.500 -0.004 0.000 0.720 104 K HN 0.450 nan 8.250 nan 0.000 0.453 105 R N -0.258 120.234 120.500 -0.013 0.000 2.633 105 R HA 0.201 4.537 4.340 -0.006 0.000 0.348 105 R C -0.285 176.005 176.300 -0.017 0.000 1.100 105 R CA -0.236 55.859 56.100 -0.009 0.000 1.068 105 R CB -0.004 30.297 30.300 0.001 0.000 1.351 105 R HN -0.079 nan 8.270 nan 0.000 0.575 106 N N -0.176 118.510 118.700 -0.024 0.000 2.776 106 N HA -0.153 4.583 4.740 -0.006 0.000 0.250 106 N C -0.455 175.034 175.510 -0.036 0.000 1.112 106 N CA 1.209 54.243 53.050 -0.026 0.000 0.733 106 N CB -1.323 37.155 38.487 -0.015 0.000 1.097 106 N HN 0.439 nan 8.380 nan 0.000 0.558 107 V N -0.519 119.366 119.914 -0.048 0.000 2.509 107 V HA 0.399 4.515 4.120 -0.006 0.000 0.284 107 V C 0.498 176.538 176.094 -0.091 0.000 1.047 107 V CA -0.638 61.625 62.300 -0.062 0.000 0.952 107 V CB 1.193 32.979 31.823 -0.061 0.000 0.988 107 V HN 0.097 nan 8.190 nan 0.000 0.469 108 K N 4.635 124.974 120.400 -0.102 0.000 2.144 108 K HA 0.624 4.940 4.320 -0.006 0.000 0.270 108 K C -1.007 175.476 176.600 -0.195 0.000 1.005 108 K CA -0.633 55.571 56.287 -0.138 0.000 0.932 108 K CB 1.966 34.390 32.500 -0.127 0.000 1.021 108 K HN 0.601 nan 8.250 nan 0.000 0.462 109 V N 4.045 123.798 119.914 -0.268 0.000 2.459 109 V HA 0.378 4.494 4.120 -0.006 0.000 0.295 109 V C -0.172 175.655 176.094 -0.445 0.000 1.029 109 V CA -0.789 61.265 62.300 -0.411 0.000 0.874 109 V CB 1.327 32.770 31.823 -0.634 0.000 0.985 109 V HN 0.595 nan 8.190 nan 0.000 0.438 110 I N 5.006 125.379 120.570 -0.328 0.000 2.382 110 I HA 0.426 4.592 4.170 -0.006 0.000 0.286 110 I C -0.799 175.288 176.117 -0.050 0.000 1.002 110 I CA -0.220 61.013 61.300 -0.111 0.000 1.135 110 I CB 1.162 39.229 38.000 0.111 0.000 1.288 110 I HN 0.380 nan 8.210 nan 0.000 0.448 111 F N 3.489 123.538 119.950 0.165 0.000 2.375 111 F HA 0.546 5.070 4.527 -0.006 0.000 0.333 111 F C 1.105 177.023 175.800 0.196 0.000 1.104 111 F CA -0.743 57.279 58.000 0.037 0.000 1.149 111 F CB 1.179 40.194 39.000 0.024 0.000 1.190 111 F HN 0.374 nan 8.300 nan 0.000 0.533 112 G N 1.954 110.866 108.800 0.186 0.000 2.437 112 G HA2 0.553 4.509 3.960 -0.006 0.000 0.315 112 G HA3 0.553 4.509 3.960 -0.006 0.000 0.315 112 G C -1.506 173.494 174.900 0.167 0.000 1.210 112 G CA -0.529 44.781 45.100 0.350 0.000 0.943 112 G HN 0.474 nan 8.290 nan 0.000 0.471 113 V N 3.035 123.080 119.914 0.218 0.000 2.435 113 V HA 0.357 4.474 4.120 -0.006 0.000 0.290 113 V C -0.285 175.935 176.094 0.210 0.000 1.030 113 V CA -1.169 61.203 62.300 0.120 0.000 0.881 113 V CB 1.698 33.555 31.823 0.057 0.000 0.983 113 V HN 0.780 nan 8.190 nan 0.000 0.445 114 W N 8.363 129.646 121.300 -0.029 0.000 2.397 114 W HA 0.251 4.907 4.660 -0.006 0.000 0.327 114 W C -1.913 174.560 176.519 -0.076 0.000 1.421 114 W CA -1.743 55.576 57.345 -0.042 0.000 1.288 114 W CB 0.611 30.043 29.460 -0.046 0.000 1.312 114 W HN 0.478 nan 8.180 nan 0.000 0.559 115 P HA -0.228 nan 4.420 nan 0.000 0.216 115 P C -1.233 175.650 177.300 -0.695 0.000 1.154 115 P CA 2.762 65.456 63.100 -0.677 0.000 0.865 115 P CB -0.788 30.140 31.700 -1.287 0.000 0.789 116 P HA -0.085 nan 4.420 nan 0.000 0.225 116 P C 0.927 177.953 177.300 -0.456 0.000 1.148 116 P CA 1.210 63.855 63.100 -0.759 0.000 0.779 116 P CB -0.341 30.695 31.700 -1.107 0.000 0.780 117 V N -6.637 113.063 119.914 -0.356 0.000 3.346 117 V HA 0.209 4.326 4.120 -0.006 0.000 0.309 117 V C 1.771 177.872 176.094 0.012 0.000 1.457 117 V CA -0.370 61.869 62.300 -0.102 0.000 1.069 117 V CB -1.409 30.414 31.823 0.000 0.000 0.944 117 V HN -0.044 nan 8.190 nan 0.000 0.449 118 Y N 2.733 122.966 120.300 -0.112 0.000 2.145 118 Y HA -0.160 4.386 4.550 -0.007 0.000 0.286 118 Y C 2.110 178.066 175.900 0.092 0.000 1.145 118 Y CA 2.637 60.737 58.100 0.001 0.000 1.148 118 Y CB -0.296 38.130 38.460 -0.056 0.000 0.981 118 Y HN 0.354 nan 8.280 nan 0.000 0.507 119 N N 0.268 118.997 118.700 0.048 0.000 2.106 119 N HA -0.173 4.564 4.740 -0.006 0.000 0.188 119 N C 1.811 177.282 175.510 -0.065 0.000 1.029 119 N CA 1.970 55.002 53.050 -0.030 0.000 0.848 119 N CB -0.266 38.255 38.487 0.056 0.000 1.007 119 N HN 0.354 nan 8.380 nan 0.000 0.423 120 I N 0.104 120.662 120.570 -0.020 0.000 2.185 120 I HA -0.330 3.836 4.170 -0.006 0.000 0.246 120 I C 1.949 178.073 176.117 0.011 0.000 1.088 120 I CA 1.335 62.629 61.300 -0.009 0.000 1.347 120 I CB -0.438 37.571 38.000 0.016 0.000 1.041 120 I HN 0.154 nan 8.210 nan 0.000 0.415 121 F N 1.402 121.286 119.950 -0.110 0.000 2.074 121 F HA -0.140 4.383 4.527 -0.006 0.000 0.293 121 F C 2.247 178.006 175.800 -0.067 0.000 1.116 121 F CA 1.301 59.273 58.000 -0.047 0.000 1.212 121 F CB -0.246 38.708 39.000 -0.077 0.000 0.998 121 F HN -0.154 nan 8.300 nan 0.000 0.471 122 I N 1.076 121.555 120.570 -0.151 0.000 2.657 122 I HA -0.247 3.920 4.170 -0.006 0.000 0.261 122 I C 2.256 178.262 176.117 -0.184 0.000 1.212 122 I CA 1.255 62.428 61.300 -0.212 0.000 1.453 122 I CB -0.901 36.915 38.000 -0.306 0.000 1.092 122 I HN 0.235 nan 8.210 nan 0.000 0.452 123 K N 0.096 120.388 120.400 -0.180 0.000 2.005 123 K HA -0.106 4.211 4.320 -0.006 0.000 0.206 123 K C 1.829 178.280 176.600 -0.249 0.000 1.044 123 K CA 1.045 57.234 56.287 -0.164 0.000 0.942 123 K CB -0.146 32.280 32.500 -0.123 0.000 0.727 123 K HN 0.261 nan 8.250 nan 0.000 0.439 124 N N 1.395 119.885 118.700 -0.350 0.000 2.348 124 N HA -0.167 4.569 4.740 -0.006 0.000 0.185 124 N C 1.697 176.756 175.510 -0.752 0.000 1.019 124 N CA 0.819 53.499 53.050 -0.616 0.000 0.880 124 N CB -0.075 37.909 38.487 -0.838 0.000 0.965 124 N HN 0.202 nan 8.380 nan 0.000 0.437 125 L N 1.612 122.547 121.223 -0.480 0.000 2.209 125 L HA 0.044 4.380 4.340 -0.006 0.000 0.207 125 L C 1.917 178.709 176.870 -0.131 0.000 1.094 125 L CA 1.501 56.207 54.840 -0.223 0.000 0.790 125 L CB -0.287 41.667 42.059 -0.174 0.000 0.932 125 L HN -0.090 nan 8.230 nan 0.000 0.447 126 E N -0.313 119.803 120.200 -0.140 0.000 2.107 126 E HA -0.108 4.238 4.350 -0.006 0.000 0.191 126 E C 2.299 178.842 176.600 -0.095 0.000 0.982 126 E CA 1.295 57.646 56.400 -0.081 0.000 0.809 126 E CB -0.301 29.360 29.700 -0.065 0.000 0.756 126 E HN 0.683 nan 8.360 nan 0.000 0.459 127 S N -0.741 114.870 115.700 -0.149 0.000 2.436 127 S HA 0.086 4.552 4.470 -0.006 0.000 0.228 127 S C 1.651 176.168 174.600 -0.139 0.000 1.014 127 S CA 1.006 59.122 58.200 -0.140 0.000 0.950 127 S CB 0.204 63.303 63.200 -0.169 0.000 0.784 127 S HN 0.309 nan 8.310 nan 0.000 0.504 128 G N 1.293 109.987 108.800 -0.176 0.000 2.154 128 G HA2 -0.177 3.779 3.960 -0.006 0.000 0.186 128 G HA3 -0.177 3.779 3.960 -0.006 0.000 0.186 128 G C 0.710 175.501 174.900 -0.181 0.000 1.000 128 G CA 0.147 45.172 45.100 -0.125 0.000 0.664 128 G HN 0.361 nan 8.290 nan 0.000 0.513 129 K N -0.177 120.003 120.400 -0.366 0.000 2.360 129 K HA 0.088 4.405 4.320 -0.006 0.000 0.201 129 K C 1.429 177.813 176.600 -0.361 0.000 1.046 129 K CA 0.968 56.996 56.287 -0.430 0.000 0.945 129 K CB -0.257 31.868 32.500 -0.625 0.000 0.750 129 K HN 0.498 nan 8.250 nan 0.000 0.464 130 F N 0.758 120.633 119.950 -0.125 0.000 2.721 130 F HA 0.125 4.649 4.527 -0.005 0.000 0.301 130 F C 1.229 177.061 175.800 0.054 0.000 1.096 130 F CA -0.705 57.231 58.000 -0.107 0.000 1.308 130 F CB -0.182 38.719 39.000 -0.165 0.000 1.086 130 F HN -0.094 nan 8.300 nan 0.000 0.587 131 D N 0.956 121.458 120.400 0.171 0.000 2.182 131 D HA -0.168 4.468 4.640 -0.006 0.000 0.201 131 D C 1.963 178.348 176.300 0.140 0.000 0.986 131 D CA 1.237 55.325 54.000 0.148 0.000 0.847 131 D CB -0.182 40.661 40.800 0.071 0.000 0.942 131 D HN 0.227 nan 8.370 nan 0.000 0.467 132 K N 0.223 120.688 120.400 0.109 0.000 2.152 132 K HA -0.106 4.210 4.320 -0.006 0.000 0.206 132 K C 0.683 177.369 176.600 0.144 0.000 1.048 132 K CA 1.046 57.389 56.287 0.093 0.000 0.933 132 K CB 0.055 32.585 32.500 0.051 0.000 0.721 132 K HN 0.188 nan 8.250 nan 0.000 0.447 133 D N -0.073 120.463 120.400 0.226 0.000 2.369 133 D HA 0.086 4.722 4.640 -0.006 0.000 0.211 133 D C 1.023 177.625 176.300 0.503 0.000 1.077 133 D CA 0.417 54.622 54.000 0.342 0.000 0.842 133 D CB 0.400 41.342 40.800 0.236 0.000 0.947 133 D HN 0.196 nan 8.370 nan 0.000 0.509 134 M N 0.398 120.219 119.600 0.367 0.000 2.475 134 M HA 0.237 4.713 4.480 -0.006 0.000 0.261 134 M C 0.305 176.689 176.300 0.140 0.000 1.177 134 M CA -0.008 55.447 55.300 0.259 0.000 0.979 134 M CB 0.801 33.550 32.600 0.248 0.000 1.482 134 M HN -0.214 nan 8.290 nan 0.000 0.484 135 I N 1.599 122.250 120.570 0.136 0.000 2.471 135 I HA 0.077 4.244 4.170 -0.006 0.000 0.286 135 I C 0.467 176.625 176.117 0.068 0.000 1.079 135 I CA 0.097 61.449 61.300 0.087 0.000 1.398 135 I CB 0.852 38.901 38.000 0.082 0.000 1.403 135 I HN 0.217 nan 8.210 nan 0.000 0.530 136 I N 6.507 127.103 120.570 0.043 0.000 3.261 136 I HA 0.167 4.333 4.170 -0.006 0.000 0.341 136 I C 0.825 176.957 176.117 0.025 0.000 1.355 136 I CA 0.042 61.358 61.300 0.027 0.000 1.070 136 I CB -0.627 37.379 38.000 0.009 0.000 1.742 136 I HN 0.794 nan 8.210 nan 0.000 0.498 137 N N 1.876 120.595 118.700 0.032 0.000 2.885 137 N HA -0.331 4.405 4.740 -0.006 0.000 0.215 137 N C 0.742 176.266 175.510 0.022 0.000 0.893 137 N CA 2.261 55.327 53.050 0.027 0.000 1.147 137 N CB -1.078 37.422 38.487 0.022 0.000 0.967 137 N HN 0.577 nan 8.380 nan 0.000 0.601 138 N N 0.735 119.448 118.700 0.021 0.000 2.270 138 N HA 0.036 4.772 4.740 -0.006 0.000 0.198 138 N C -1.200 174.322 175.510 0.020 0.000 1.117 138 N CA 0.577 53.637 53.050 0.018 0.000 0.845 138 N CB 0.059 38.554 38.487 0.014 0.000 0.980 138 N HN 0.276 nan 8.380 nan 0.000 0.486 139 D N 1.142 121.557 120.400 0.026 0.000 3.620 139 D HA -0.164 4.473 4.640 -0.006 0.000 0.237 139 D C -0.234 176.083 176.300 0.028 0.000 1.111 139 D CA 0.345 54.362 54.000 0.029 0.000 1.070 139 D CB -1.432 39.383 40.800 0.026 0.000 0.891 139 D HN 0.268 nan 8.370 nan 0.000 0.412 140 N N -1.315 117.405 118.700 0.033 0.000 2.681 140 N HA -0.270 4.466 4.740 -0.006 0.000 0.250 140 N C 1.074 176.598 175.510 0.024 0.000 1.133 140 N CA 1.415 54.484 53.050 0.032 0.000 0.732 140 N CB -1.115 37.393 38.487 0.035 0.000 1.107 140 N HN 0.606 nan 8.380 nan 0.000 0.559 141 S N -2.028 113.684 115.700 0.020 0.000 2.496 141 S HA 0.066 4.532 4.470 -0.006 0.000 0.224 141 S C 0.411 175.020 174.600 0.015 0.000 0.996 141 S CA 0.418 58.628 58.200 0.016 0.000 0.927 141 S CB 0.542 63.750 63.200 0.014 0.000 0.774 141 S HN 0.297 nan 8.310 nan 0.000 0.524 142 K N 1.080 121.490 120.400 0.017 0.000 2.507 142 K HA 0.489 4.805 4.320 -0.006 0.000 0.252 142 K C -0.951 175.659 176.600 0.017 0.000 0.943 142 K CA -0.703 55.592 56.287 0.013 0.000 0.808 142 K CB 1.787 34.292 32.500 0.008 0.000 1.142 142 K HN -0.028 nan 8.250 nan 0.000 0.426 143 R N 1.731 122.240 120.500 0.015 0.000 2.720 143 R HA 0.360 4.696 4.340 -0.006 0.000 0.272 143 R C -0.235 176.068 176.300 0.004 0.000 0.991 143 R CA -0.958 55.155 56.100 0.023 0.000 1.010 143 R CB 1.594 31.913 30.300 0.032 0.000 1.141 143 R HN 0.666 nan 8.270 nan 0.000 0.494 144 M N 2.808 122.411 119.600 0.005 0.000 2.264 144 M HA 0.090 4.566 4.480 -0.006 0.000 0.340 144 M C -0.464 175.818 176.300 -0.030 0.000 1.420 144 M CA 0.289 55.563 55.300 -0.043 0.000 1.254 144 M CB 0.227 32.773 32.600 -0.090 0.000 1.575 144 M HN 0.254 nan 8.290 nan 0.000 0.452 145 Q N 5.707 125.477 119.800 -0.050 0.000 2.409 145 Q HA 0.195 4.532 4.340 -0.006 0.000 0.240 145 Q C -0.698 175.258 176.000 -0.072 0.000 1.226 145 Q CA 0.221 56.000 55.803 -0.041 0.000 0.895 145 Q CB -0.163 28.547 28.738 -0.047 0.000 1.491 145 Q HN 0.735 nan 8.270 nan 0.000 0.509 146 I N 3.657 124.216 120.570 -0.018 0.000 2.293 146 I HA -0.084 4.083 4.170 -0.006 0.000 0.299 146 I C 1.008 177.124 176.117 -0.001 0.000 1.153 146 I CA -0.235 61.053 61.300 -0.021 0.000 1.302 146 I CB 0.356 38.449 38.000 0.155 0.000 1.460 146 I HN 0.567 nan 8.210 nan 0.000 0.552 147 L N 4.300 125.474 121.223 -0.082 0.000 2.131 147 L HA 0.035 4.371 4.340 -0.006 0.000 0.210 147 L C 0.470 177.358 176.870 0.029 0.000 1.092 147 L CA 1.964 56.762 54.840 -0.071 0.000 0.759 147 L CB -0.393 41.514 42.059 -0.252 0.000 0.903 147 L HN 0.609 nan 8.230 nan 0.000 0.435 148 D N -2.865 117.568 120.400 0.054 0.000 2.742 148 D HA 0.362 4.998 4.640 -0.006 0.000 0.262 148 D C -1.677 174.785 176.300 0.270 0.000 1.240 148 D CA -0.234 53.885 54.000 0.198 0.000 0.752 148 D CB 1.832 42.799 40.800 0.278 0.000 1.290 148 D HN -0.322 nan 8.370 nan 0.000 0.420 149 V N 1.978 122.114 119.914 0.371 0.000 2.623 149 V HA 0.595 4.711 4.120 -0.006 0.000 0.304 149 V C -0.455 175.954 176.094 0.525 0.000 1.054 149 V CA -0.572 62.026 62.300 0.497 0.000 0.882 149 V CB 1.771 33.939 31.823 0.575 0.000 1.002 149 V HN 0.388 nan 8.190 nan 0.000 0.424 150 L N 5.136 126.662 121.223 0.506 0.000 2.371 150 L HA 0.651 4.988 4.340 -0.006 0.000 0.262 150 L C -2.825 174.207 176.870 0.270 0.000 1.006 150 L CA -2.171 52.880 54.840 0.350 0.000 0.818 150 L CB 2.812 45.044 42.059 0.288 0.000 1.354 150 L HN 0.361 nan 8.230 nan 0.000 0.415 151 P HA 0.297 nan 4.420 nan 0.000 0.276 151 P C -1.202 176.207 177.300 0.182 0.000 1.235 151 P CA -0.164 62.884 63.100 -0.086 0.000 0.772 151 P CB 0.960 32.446 31.700 -0.356 0.000 0.871 152 L N 3.056 124.422 121.223 0.240 0.000 2.516 152 L HA 0.525 4.861 4.340 -0.006 0.000 0.267 152 L C -1.582 175.506 176.870 0.364 0.000 0.957 152 L CA -0.216 54.839 54.840 0.358 0.000 0.860 152 L CB 2.110 44.416 42.059 0.412 0.000 1.265 152 L HN 0.122 nan 8.230 nan 0.000 0.403 153 D N 4.002 124.688 120.400 0.477 0.000 2.462 153 D HA 0.441 5.077 4.640 -0.006 0.000 0.249 153 D C 0.793 177.287 176.300 0.323 0.000 1.117 153 D CA 0.217 54.488 54.000 0.452 0.000 0.900 153 D CB 1.952 43.134 40.800 0.638 0.000 1.039 153 D HN 0.756 nan 8.370 nan 0.000 0.516 154 A N 2.294 125.236 122.820 0.204 0.000 2.272 154 A HA 0.007 4.323 4.320 -0.006 0.000 0.213 154 A C 1.942 179.571 177.584 0.075 0.000 1.183 154 A CA 1.213 53.349 52.037 0.165 0.000 0.719 154 A CB -0.286 18.789 19.000 0.124 0.000 0.771 154 A HN 0.542 nan 8.150 nan 0.000 0.484 155 G N -1.479 107.266 108.800 -0.093 0.000 2.598 155 G HA2 0.231 4.188 3.960 -0.006 0.000 0.215 155 G HA3 0.231 4.188 3.960 -0.006 0.000 0.215 155 G C 0.118 174.743 174.900 -0.459 0.000 1.131 155 G CA 0.232 45.122 45.100 -0.350 0.000 0.785 155 G HN 0.343 nan 8.290 nan 0.000 0.539 156 F N -0.142 119.932 119.950 0.208 0.000 2.547 156 F HA 0.415 4.938 4.527 -0.006 0.000 0.316 156 F C 0.032 175.922 175.800 0.150 0.000 1.121 156 F CA -1.749 56.348 58.000 0.162 0.000 0.911 156 F CB 2.040 41.131 39.000 0.151 0.000 1.179 156 F HN -0.158 nan 8.300 nan 0.000 0.443 157 D N 0.806 121.397 120.400 0.318 0.000 2.301 157 D HA 0.046 4.683 4.640 -0.006 0.000 0.206 157 D C 0.098 176.412 176.300 0.023 0.000 0.979 157 D CA 0.949 55.083 54.000 0.222 0.000 0.874 157 D CB 0.124 41.148 40.800 0.375 0.000 0.968 157 D HN 0.602 nan 8.370 nan 0.000 0.510 158 N N -1.855 116.894 118.700 0.080 0.000 3.116 158 N HA -0.022 4.714 4.740 -0.006 0.000 0.244 158 N C 0.086 175.608 175.510 0.021 0.000 1.485 158 N CA -0.796 52.266 53.050 0.021 0.000 0.884 158 N CB 0.667 39.171 38.487 0.029 0.000 1.415 158 N HN -0.235 nan 8.380 nan 0.000 0.524 159 Y N 0.523 120.766 120.300 -0.094 0.000 2.081 159 Y HA -0.211 4.336 4.550 -0.007 0.000 0.280 159 Y C 1.076 176.905 175.900 -0.119 0.000 1.163 159 Y CA 2.433 60.447 58.100 -0.144 0.000 1.135 159 Y CB -0.400 37.980 38.460 -0.133 0.000 0.970 159 Y HN 0.603 nan 8.280 nan 0.000 0.498 160 D N 0.192 120.592 120.400 0.000 0.000 2.172 160 D HA -0.216 4.420 4.640 -0.006 0.000 0.196 160 D C 1.630 177.836 176.300 -0.157 0.000 0.999 160 D CA 1.813 55.780 54.000 -0.055 0.000 0.856 160 D CB -0.508 40.311 40.800 0.032 0.000 0.934 160 D HN 0.475 nan 8.370 nan 0.000 0.453 161 D N 0.075 120.406 120.400 -0.115 0.000 2.263 161 D HA -0.029 4.607 4.640 -0.006 0.000 0.208 161 D C 0.710 176.869 176.300 -0.234 0.000 0.971 161 D CA 0.184 54.148 54.000 -0.060 0.000 0.867 161 D CB -0.068 40.803 40.800 0.118 0.000 0.929 161 D HN 0.331 nan 8.370 nan 0.000 0.492 162 I N 3.171 123.413 120.570 -0.546 0.000 2.598 162 I HA -0.019 4.148 4.170 -0.006 0.000 0.284 162 I C 0.691 176.496 176.117 -0.520 0.000 1.140 162 I CA -0.366 60.435 61.300 -0.832 0.000 1.420 162 I CB 0.344 37.769 38.000 -0.959 0.000 1.387 162 I HN -0.051 nan 8.210 nan 0.000 0.553 163 D N 6.294 126.465 120.400 -0.381 0.000 2.313 163 D HA 0.041 4.677 4.640 -0.006 0.000 0.247 163 D C 0.621 176.812 176.300 -0.182 0.000 1.094 163 D CA -0.519 53.363 54.000 -0.196 0.000 0.925 163 D CB 1.533 42.284 40.800 -0.083 0.000 1.188 163 D HN 0.407 nan 8.370 nan 0.000 0.430 164 E N 0.962 121.091 120.200 -0.118 0.000 2.147 164 E HA -0.186 4.161 4.350 -0.006 0.000 0.199 164 E C 1.225 177.783 176.600 -0.071 0.000 1.005 164 E CA 1.288 57.639 56.400 -0.082 0.000 0.810 164 E CB -0.038 29.634 29.700 -0.047 0.000 0.736 164 E HN 0.543 nan 8.360 nan 0.000 0.460 165 D N -0.546 119.812 120.400 -0.070 0.000 2.149 165 D HA -0.093 4.543 4.640 -0.006 0.000 0.201 165 D C 1.972 178.212 176.300 -0.099 0.000 0.972 165 D CA 1.793 55.757 54.000 -0.060 0.000 0.835 165 D CB -0.624 40.152 40.800 -0.041 0.000 0.966 165 D HN 0.304 nan 8.370 nan 0.000 0.476 166 T N -0.659 113.800 114.554 -0.158 0.000 3.035 166 T HA -0.014 4.332 4.350 -0.006 0.000 0.268 166 T C 1.698 176.259 174.700 -0.232 0.000 1.109 166 T CA 0.595 62.502 62.100 -0.322 0.000 1.119 166 T CB -0.061 68.588 68.868 -0.365 0.000 0.900 166 T HN 0.115 nan 8.240 nan 0.000 0.503 167 K N 1.111 121.452 120.400 -0.099 0.000 2.228 167 K HA 0.121 4.437 4.320 -0.006 0.000 0.202 167 K C 1.920 178.545 176.600 0.042 0.000 1.051 167 K CA 0.718 57.017 56.287 0.019 0.000 0.960 167 K CB -0.032 32.465 32.500 -0.005 0.000 0.743 167 K HN 0.201 nan 8.250 nan 0.000 0.458 168 N N 0.910 119.610 118.700 -0.001 0.000 2.416 168 N HA -0.074 4.662 4.740 -0.006 0.000 0.177 168 N C 0.256 175.782 175.510 0.027 0.000 1.036 168 N CA 0.310 53.369 53.050 0.015 0.000 0.901 168 N CB -0.212 38.274 38.487 -0.001 0.000 0.976 168 N HN 0.140 nan 8.380 nan 0.000 0.444 169 N N 2.179 120.887 118.700 0.012 0.000 2.412 169 N HA -0.098 4.639 4.740 -0.006 0.000 0.254 169 N C 1.130 176.709 175.510 0.114 0.000 1.232 169 N CA 0.248 53.327 53.050 0.048 0.000 0.880 169 N CB 0.780 39.272 38.487 0.008 0.000 1.076 169 N HN 0.133 nan 8.380 nan 0.000 0.458 170 K N 3.863 124.312 120.400 0.081 0.000 2.286 170 K HA -0.135 4.181 4.320 -0.006 0.000 0.203 170 K C 0.894 177.534 176.600 0.067 0.000 1.045 170 K CA 1.206 57.531 56.287 0.064 0.000 0.935 170 K CB 0.147 32.670 32.500 0.039 0.000 0.737 170 K HN 0.544 nan 8.250 nan 0.000 0.460 171 R N -1.183 119.379 120.500 0.103 0.000 2.246 171 R HA -0.009 4.328 4.340 -0.006 0.000 0.199 171 R C 1.086 177.343 176.300 -0.071 0.000 0.984 171 R CA 0.631 56.733 56.100 0.003 0.000 1.015 171 R CB 0.103 30.366 30.300 -0.062 0.000 0.930 171 R HN 0.245 nan 8.270 nan 0.000 0.475 172 Y N -0.049 120.207 120.300 -0.073 0.000 2.442 172 Y HA 0.177 4.723 4.550 -0.006 0.000 0.250 172 Y C 1.676 177.596 175.900 0.033 0.000 1.113 172 Y CA -0.461 57.601 58.100 -0.064 0.000 1.273 172 Y CB 0.033 38.468 38.460 -0.042 0.000 1.138 172 Y HN -0.054 nan 8.280 nan 0.000 0.522 173 N N 1.239 120.040 118.700 0.168 0.000 2.013 173 N HA -0.191 4.545 4.740 -0.006 0.000 0.195 173 N C 1.519 177.085 175.510 0.094 0.000 1.051 173 N CA 1.836 54.957 53.050 0.120 0.000 0.851 173 N CB -0.677 37.859 38.487 0.082 0.000 1.044 173 N HN 0.446 nan 8.380 nan 0.000 0.422 174 N N 1.086 119.823 118.700 0.062 0.000 2.096 174 N HA -0.192 4.544 4.740 -0.006 0.000 0.195 174 N C 0.501 176.038 175.510 0.046 0.000 1.017 174 N CA 1.100 54.178 53.050 0.047 0.000 0.870 174 N CB -0.910 37.599 38.487 0.036 0.000 1.024 174 N HN 0.323 nan 8.380 nan 0.000 0.434 175 L N -0.479 120.764 121.223 0.034 0.000 2.344 175 L HA 0.461 4.798 4.340 -0.006 0.000 0.272 175 L C 0.499 177.487 176.870 0.198 0.000 1.035 175 L CA -0.621 54.231 54.840 0.021 0.000 0.807 175 L CB 1.419 43.384 42.059 -0.157 0.000 1.237 175 L HN 0.040 nan 8.230 nan 0.000 0.442 176 K N 0.574 121.095 120.400 0.201 0.000 2.318 176 K HA 0.396 4.713 4.320 -0.006 0.000 0.265 176 K C -0.760 175.935 176.600 0.157 0.000 1.055 176 K CA -1.146 55.273 56.287 0.219 0.000 0.896 176 K CB 1.307 33.859 32.500 0.086 0.000 1.479 176 K HN 0.455 nan 8.250 nan 0.000 0.449 177 N N 0.799 119.492 118.700 -0.012 0.000 2.725 177 N HA -0.206 4.530 4.740 -0.006 0.000 0.251 177 N C -0.495 175.046 175.510 0.052 0.000 1.031 177 N CA 1.164 54.197 53.050 -0.027 0.000 0.720 177 N CB -1.513 36.972 38.487 -0.002 0.000 0.930 177 N HN 0.619 nan 8.380 nan 0.000 0.543 178 Y N -3.996 116.368 120.300 0.107 0.000 2.527 178 Y HA 0.503 5.049 4.550 -0.007 0.000 0.247 178 Y C 0.667 176.694 175.900 0.211 0.000 1.138 178 Y CA -0.717 57.464 58.100 0.136 0.000 1.228 178 Y CB 0.115 38.643 38.460 0.113 0.000 1.252 178 Y HN -0.053 nan 8.280 nan 0.000 0.531 179 S N 1.328 117.077 115.700 0.083 0.000 2.584 179 S HA 0.141 4.607 4.470 -0.006 0.000 0.270 179 S C 1.409 176.105 174.600 0.160 0.000 1.346 179 S CA -0.360 57.950 58.200 0.184 0.000 1.018 179 S CB 0.845 64.075 63.200 0.049 0.000 0.899 179 S HN 0.437 nan 8.310 nan 0.000 0.542 180 I N 1.280 121.950 120.570 0.167 0.000 2.248 180 I HA -0.230 3.936 4.170 -0.006 0.000 0.248 180 I C 2.593 178.671 176.117 -0.063 0.000 1.107 180 I CA 1.470 62.859 61.300 0.149 0.000 1.373 180 I CB -0.175 37.950 38.000 0.208 0.000 1.055 180 I HN 0.771 nan 8.210 nan 0.000 0.418 181 E N 0.690 120.714 120.200 -0.294 0.000 2.112 181 E HA -0.205 4.142 4.350 -0.006 0.000 0.190 181 E C 1.995 178.518 176.600 -0.128 0.000 0.979 181 E CA 0.815 57.003 56.400 -0.353 0.000 0.814 181 E CB 0.122 29.569 29.700 -0.421 0.000 0.762 181 E HN 0.472 nan 8.360 nan 0.000 0.460 182 E N 0.109 120.268 120.200 -0.069 0.000 2.038 182 E HA -0.206 4.140 4.350 -0.006 0.000 0.195 182 E C 2.310 178.895 176.600 -0.024 0.000 1.000 182 E CA 1.808 58.187 56.400 -0.035 0.000 0.803 182 E CB -0.107 29.576 29.700 -0.028 0.000 0.750 182 E HN 0.316 nan 8.360 nan 0.000 0.448 183 V N -0.707 119.216 119.914 0.015 0.000 2.548 183 V HA -0.085 4.032 4.120 -0.006 0.000 0.249 183 V C 2.106 178.128 176.094 -0.119 0.000 1.055 183 V CA 1.521 63.829 62.300 0.013 0.000 1.065 183 V CB -0.481 31.414 31.823 0.119 0.000 0.681 183 V HN 0.235 nan 8.190 nan 0.000 0.462 184 A N 1.607 124.271 122.820 -0.260 0.000 1.842 184 A HA -0.263 4.054 4.320 -0.006 0.000 0.217 184 A C 2.112 179.550 177.584 -0.243 0.000 1.206 184 A CA 2.432 54.065 52.037 -0.673 0.000 0.630 184 A CB -1.245 17.378 19.000 -0.629 0.000 0.839 184 A HN 0.620 nan 8.150 nan 0.000 0.447 185 N N -0.117 118.551 118.700 -0.053 0.000 2.060 185 N HA -0.189 4.548 4.740 -0.006 0.000 0.195 185 N C 1.727 177.165 175.510 -0.119 0.000 1.028 185 N CA 1.605 54.621 53.050 -0.055 0.000 0.861 185 N CB -0.738 37.756 38.487 0.011 0.000 1.029 185 N HN 0.535 nan 8.380 nan 0.000 0.428 186 L N 0.970 122.140 121.223 -0.088 0.000 1.971 186 L HA -0.175 4.161 4.340 -0.006 0.000 0.215 186 L C 2.156 178.979 176.870 -0.078 0.000 1.072 186 L CA 1.385 56.179 54.840 -0.077 0.000 0.758 186 L CB -0.374 41.665 42.059 -0.032 0.000 0.889 186 L HN 0.080 nan 8.230 nan 0.000 0.433 187 I N -1.403 119.156 120.570 -0.018 0.000 2.194 187 I HA -0.385 3.782 4.170 -0.006 0.000 0.246 187 I C 2.310 178.469 176.117 0.069 0.000 1.093 187 I CA 1.940 63.311 61.300 0.120 0.000 1.355 187 I CB -0.319 37.760 38.000 0.131 0.000 1.046 187 I HN 0.397 nan 8.210 nan 0.000 0.413 188 Y N 1.223 121.373 120.300 -0.251 0.000 2.337 188 Y HA -0.157 4.390 4.550 -0.005 0.000 0.293 188 Y C 2.277 177.970 175.900 -0.345 0.000 1.123 188 Y CA 1.139 58.997 58.100 -0.404 0.000 1.201 188 Y CB -0.016 37.797 38.460 -1.078 0.000 1.011 188 Y HN 0.168 nan 8.280 nan 0.000 0.545 189 N N 0.752 119.207 118.700 -0.409 0.000 2.270 189 N HA -0.136 4.601 4.740 -0.006 0.000 0.181 189 N C 1.627 176.918 175.510 -0.366 0.000 1.016 189 N CA 1.367 54.165 53.050 -0.420 0.000 0.870 189 N CB -0.181 38.152 38.487 -0.257 0.000 0.979 189 N HN 0.472 nan 8.380 nan 0.000 0.431 190 K N -0.198 119.995 120.400 -0.346 0.000 2.056 190 K HA -0.006 4.310 4.320 -0.006 0.000 0.205 190 K C 1.244 177.594 176.600 -0.418 0.000 1.035 190 K CA 0.663 56.681 56.287 -0.450 0.000 0.955 190 K CB -0.153 31.935 32.500 -0.686 0.000 0.769 190 K HN -0.026 nan 8.250 nan 0.000 0.447 191 Y N 0.584 120.822 120.300 -0.104 0.000 2.517 191 Y HA 0.233 4.779 4.550 -0.006 0.000 0.281 191 Y C 1.237 177.092 175.900 -0.075 0.000 1.125 191 Y CA 0.569 58.631 58.100 -0.062 0.000 1.283 191 Y CB 0.264 38.717 38.460 -0.012 0.000 1.042 191 Y HN 0.524 nan 8.280 nan 0.000 0.547 192 G N 0.397 109.169 108.800 -0.046 0.000 2.568 192 G HA2 -0.236 3.720 3.960 -0.006 0.000 0.222 192 G HA3 -0.236 3.720 3.960 -0.006 0.000 0.222 192 G C -0.578 174.431 174.900 0.182 0.000 1.321 192 G CA -0.829 44.223 45.100 -0.081 0.000 0.893 192 G HN 0.096 nan 8.290 nan 0.000 0.569 193 K N 0.606 121.152 120.400 0.243 0.000 2.401 193 K HA 0.433 4.750 4.320 -0.006 0.000 0.278 193 K C 0.922 177.635 176.600 0.188 0.000 1.018 193 K CA 0.518 56.971 56.287 0.278 0.000 0.981 193 K CB 0.563 33.197 32.500 0.223 0.000 0.933 193 K HN 0.650 nan 8.250 nan 0.000 0.477 194 I N -1.581 119.105 120.570 0.193 0.000 2.982 194 I HA 0.284 4.450 4.170 -0.006 0.000 0.312 194 I C 0.438 176.615 176.117 0.101 0.000 1.041 194 I CA -0.574 60.809 61.300 0.137 0.000 1.053 194 I CB 2.158 40.251 38.000 0.156 0.000 1.248 194 I HN 0.353 nan 8.210 nan 0.000 0.471 195 S N 2.216 117.952 115.700 0.060 0.000 2.475 195 S HA 0.378 4.845 4.470 -0.006 0.000 0.224 195 S C 0.476 175.088 174.600 0.019 0.000 1.042 195 S CA 0.289 58.509 58.200 0.034 0.000 0.935 195 S CB 0.013 63.222 63.200 0.015 0.000 0.801 195 S HN 0.560 nan 8.310 nan 0.000 0.509 196 M N 1.062 120.671 119.600 0.014 0.000 2.644 196 M HA 0.593 5.069 4.480 -0.006 0.000 0.304 196 M C -1.785 174.508 176.300 -0.011 0.000 1.215 196 M CA -0.681 54.613 55.300 -0.011 0.000 0.871 196 M CB 2.623 35.203 32.600 -0.033 0.000 1.740 196 M HN 0.055 nan 8.290 nan 0.000 0.464 197 L N 2.145 123.344 121.223 -0.040 0.000 2.562 197 L HA 0.702 5.039 4.340 -0.006 0.000 0.266 197 L C -1.975 174.845 176.870 -0.083 0.000 0.949 197 L CA -0.410 54.386 54.840 -0.074 0.000 0.879 197 L CB 1.963 43.969 42.059 -0.088 0.000 1.278 197 L HN 0.503 nan 8.230 nan 0.000 0.404 198 V N 4.470 124.310 119.914 -0.123 0.000 2.628 198 V HA 0.508 4.624 4.120 -0.006 0.000 0.306 198 V C -0.856 175.185 176.094 -0.087 0.000 1.045 198 V CA -0.577 61.667 62.300 -0.093 0.000 0.905 198 V CB 1.803 33.568 31.823 -0.096 0.000 0.997 198 V HN 0.822 nan 8.190 nan 0.000 0.436 199 H N 3.645 122.641 119.070 -0.123 0.000 2.786 199 H HA 0.377 4.930 4.556 -0.005 0.000 0.284 199 H C -0.210 175.072 175.328 -0.077 0.000 1.104 199 H CA 0.017 56.001 56.048 -0.106 0.000 1.339 199 H CB 1.534 31.247 29.762 -0.081 0.000 1.427 199 H HN 0.638 nan 8.280 nan 0.000 0.497 200 S N 6.232 121.800 115.700 -0.221 0.000 2.499 200 S HA 0.295 4.761 4.470 -0.006 0.000 0.238 200 S C -0.411 174.073 174.600 -0.193 0.000 1.205 200 S CA -0.722 57.408 58.200 -0.116 0.000 1.203 200 S CB -0.835 62.352 63.200 -0.023 0.000 0.954 200 S HN 0.436 nan 8.310 nan 0.000 0.484 201 L N -1.654 119.334 121.223 -0.392 0.000 2.309 201 L HA 1.131 5.467 4.340 -0.006 0.000 0.261 201 L C -0.526 176.219 176.870 -0.208 0.000 1.021 201 L CA -1.053 53.598 54.840 -0.314 0.000 0.823 201 L CB 1.258 43.094 42.059 -0.371 0.000 1.366 201 L HN 0.298 nan 8.230 nan 0.000 0.423 202 A N 1.109 123.824 122.820 -0.176 0.000 2.583 202 A HA 0.765 5.082 4.320 -0.006 0.000 0.292 202 A C -1.796 175.673 177.584 -0.191 0.000 1.045 202 A CA -0.510 51.453 52.037 -0.123 0.000 0.672 202 A CB 1.296 20.273 19.000 -0.039 0.000 1.283 202 A HN 0.776 nan 8.150 nan 0.000 0.419 203 N N -0.476 118.114 118.700 -0.183 0.000 2.521 203 N HA 0.593 5.329 4.740 -0.006 0.000 0.269 203 N C -0.828 174.576 175.510 -0.177 0.000 1.079 203 N CA 0.428 53.347 53.050 -0.218 0.000 0.980 203 N CB 2.276 40.575 38.487 -0.313 0.000 1.667 203 N HN 1.376 nan 8.380 nan 0.000 0.498 204 G N 1.390 110.085 108.800 -0.176 0.000 2.609 204 G HA2 0.318 4.274 3.960 -0.006 0.000 0.308 204 G HA3 0.318 4.274 3.960 -0.006 0.000 0.308 204 G C 0.564 175.390 174.900 -0.124 0.000 1.369 204 G CA -0.305 44.700 45.100 -0.157 0.000 0.958 204 G HN 0.510 nan 8.290 nan 0.000 0.499 205 R N 0.874 121.321 120.500 -0.088 0.000 2.073 205 R HA -0.000 4.336 4.340 -0.006 0.000 0.229 205 R C 0.928 177.197 176.300 -0.052 0.000 1.120 205 R CA 1.107 57.174 56.100 -0.056 0.000 0.967 205 R CB 0.229 30.510 30.300 -0.031 0.000 0.862 205 R HN 0.660 nan 8.270 nan 0.000 0.436 206 E N 0.295 120.462 120.200 -0.055 0.000 2.585 206 E HA 0.009 4.355 4.350 -0.006 0.000 0.206 206 E C 0.990 177.543 176.600 -0.077 0.000 1.007 206 E CA -0.223 56.149 56.400 -0.047 0.000 1.028 206 E CB 0.986 30.676 29.700 -0.018 0.000 1.087 206 E HN 0.016 nan 8.360 nan 0.000 0.455 207 V N 1.038 120.878 119.914 -0.123 0.000 2.527 207 V HA -0.300 3.817 4.120 -0.006 0.000 0.255 207 V C 1.435 177.431 176.094 -0.162 0.000 1.081 207 V CA 1.990 64.176 62.300 -0.190 0.000 1.092 207 V CB -0.126 31.544 31.823 -0.256 0.000 0.673 207 V HN 0.387 nan 8.190 nan 0.000 0.470 208 Q N -0.195 119.541 119.800 -0.106 0.000 2.225 208 Q HA 0.184 4.520 4.340 -0.006 0.000 0.222 208 Q C 0.014 175.987 176.000 -0.046 0.000 0.887 208 Q CA 0.105 55.863 55.803 -0.075 0.000 0.958 208 Q CB 0.247 28.957 28.738 -0.047 0.000 1.058 208 Q HN 0.565 nan 8.270 nan 0.000 0.459 209 K N 0.607 120.980 120.400 -0.046 0.000 2.267 209 K HA 0.304 4.620 4.320 -0.006 0.000 0.246 209 K C -0.166 176.425 176.600 -0.015 0.000 0.954 209 K CA -0.489 55.785 56.287 -0.022 0.000 0.824 209 K CB 1.863 34.357 32.500 -0.011 0.000 1.167 209 K HN 0.046 nan 8.250 nan 0.000 0.431 210 S N 1.417 117.117 115.700 0.001 0.000 2.572 210 S HA 0.013 4.479 4.470 -0.006 0.000 0.279 210 S C 1.192 175.808 174.600 0.027 0.000 1.341 210 S CA -0.535 57.674 58.200 0.014 0.000 1.043 210 S CB 0.628 63.838 63.200 0.017 0.000 0.887 210 S HN 0.649 nan 8.310 nan 0.000 0.516 211 L N 2.900 124.150 121.223 0.045 0.000 2.129 211 L HA -0.054 4.282 4.340 -0.006 0.000 0.212 211 L C 2.111 179.009 176.870 0.047 0.000 1.087 211 L CA 1.576 56.461 54.840 0.074 0.000 0.757 211 L CB -0.581 41.536 42.059 0.097 0.000 0.896 211 L HN 0.907 nan 8.230 nan 0.000 0.434 212 L N -1.131 120.108 121.223 0.027 0.000 2.109 212 L HA -0.143 4.193 4.340 -0.006 0.000 0.207 212 L C 1.116 177.987 176.870 0.001 0.000 1.086 212 L CA 1.415 56.260 54.840 0.009 0.000 0.760 212 L CB -0.343 41.721 42.059 0.008 0.000 0.910 212 L HN 0.333 nan 8.230 nan 0.000 0.437 213 D N -0.603 119.802 120.400 0.007 0.000 2.328 213 D HA 0.052 4.689 4.640 -0.006 0.000 0.221 213 D C 0.408 176.712 176.300 0.006 0.000 1.072 213 D CA 0.188 54.190 54.000 0.002 0.000 0.850 213 D CB 0.285 41.086 40.800 0.002 0.000 0.922 213 D HN 0.179 nan 8.370 nan 0.000 0.516 214 T N 0.487 115.051 114.554 0.017 0.000 2.909 214 T HA 0.330 4.677 4.350 -0.006 0.000 0.289 214 T C 0.656 175.367 174.700 0.018 0.000 1.005 214 T CA -0.569 61.552 62.100 0.035 0.000 1.084 214 T CB 1.463 70.386 68.868 0.092 0.000 0.975 214 T HN 0.030 nan 8.240 nan 0.000 0.509 215 S N 2.042 117.759 115.700 0.029 0.000 2.654 215 S HA 0.386 4.852 4.470 -0.006 0.000 0.283 215 S C 1.257 175.875 174.600 0.028 0.000 1.180 215 S CA -1.034 57.172 58.200 0.011 0.000 1.021 215 S CB 1.433 64.641 63.200 0.012 0.000 1.018 215 S HN 0.761 nan 8.310 nan 0.000 0.532 216 R N 0.610 121.107 120.500 -0.005 0.000 2.103 216 R HA -0.202 4.134 4.340 -0.006 0.000 0.242 216 R C 1.658 177.999 176.300 0.068 0.000 1.142 216 R CA 2.349 58.451 56.100 0.004 0.000 0.960 216 R CB -0.714 29.574 30.300 -0.019 0.000 0.858 216 R HN 0.921 nan 8.270 nan 0.000 0.439 217 D N -1.297 119.131 120.400 0.046 0.000 2.097 217 D HA -0.066 4.571 4.640 -0.006 0.000 0.197 217 D C 1.825 178.157 176.300 0.053 0.000 0.984 217 D CA 1.627 55.653 54.000 0.044 0.000 0.826 217 D CB -0.356 40.458 40.800 0.024 0.000 0.973 217 D HN 0.339 nan 8.370 nan 0.000 0.460 218 G N -0.885 107.948 108.800 0.055 0.000 2.433 218 G HA2 -0.323 3.634 3.960 -0.006 0.000 0.216 218 G HA3 -0.323 3.634 3.960 -0.006 0.000 0.216 218 G C 1.545 176.484 174.900 0.065 0.000 1.186 218 G CA 0.983 46.108 45.100 0.042 0.000 0.779 218 G HN 0.410 nan 8.290 nan 0.000 0.543 219 Y N 1.160 121.444 120.300 -0.026 0.000 2.069 219 Y HA -0.162 4.385 4.550 -0.006 0.000 0.278 219 Y C 2.558 178.448 175.900 -0.017 0.000 1.175 219 Y CA 1.809 59.896 58.100 -0.022 0.000 1.134 219 Y CB -0.258 38.194 38.460 -0.014 0.000 0.965 219 Y HN 0.107 nan 8.280 nan 0.000 0.498 220 L N -0.194 121.143 121.223 0.190 0.000 2.376 220 L HA -0.120 4.217 4.340 -0.006 0.000 0.219 220 L C 1.888 178.757 176.870 -0.000 0.000 1.133 220 L CA 1.326 56.221 54.840 0.091 0.000 0.816 220 L CB -0.444 41.679 42.059 0.107 0.000 0.933 220 L HN 0.282 nan 8.230 nan 0.000 0.449 221 D N 0.087 120.481 120.400 -0.010 0.000 2.120 221 D HA -0.114 4.522 4.640 -0.006 0.000 0.202 221 D C 2.259 178.515 176.300 -0.073 0.000 0.972 221 D CA 1.199 55.176 54.000 -0.038 0.000 0.837 221 D CB 0.175 40.956 40.800 -0.032 0.000 0.989 221 D HN 0.163 nan 8.370 nan 0.000 0.469 222 A N 0.620 123.379 122.820 -0.101 0.000 1.869 222 A HA -0.217 4.100 4.320 -0.006 0.000 0.218 222 A C 2.427 179.938 177.584 -0.121 0.000 1.203 222 A CA 1.790 53.745 52.037 -0.136 0.000 0.638 222 A CB -1.131 17.756 19.000 -0.188 0.000 0.831 222 A HN 0.420 nan 8.150 nan 0.000 0.450 223 I N -0.751 119.727 120.570 -0.153 0.000 2.394 223 I HA -0.192 3.974 4.170 -0.006 0.000 0.251 223 I C 2.824 178.936 176.117 -0.008 0.000 1.136 223 I CA 1.381 62.617 61.300 -0.108 0.000 1.425 223 I CB -0.212 37.690 38.000 -0.164 0.000 1.079 223 I HN 0.464 nan 8.210 nan 0.000 0.425 224 S N 0.816 116.511 115.700 -0.007 0.000 2.355 224 S HA -0.180 4.286 4.470 -0.006 0.000 0.222 224 S C 2.050 176.687 174.600 0.062 0.000 1.031 224 S CA 1.502 59.726 58.200 0.039 0.000 0.993 224 S CB 0.031 63.223 63.200 -0.014 0.000 0.859 224 S HN 0.177 nan 8.310 nan 0.000 0.453 225 K N 1.110 121.504 120.400 -0.011 0.000 2.116 225 K HA 0.247 4.563 4.320 -0.006 0.000 0.203 225 K C 2.211 178.816 176.600 0.009 0.000 1.052 225 K CA 1.345 57.610 56.287 -0.036 0.000 0.952 225 K CB -0.342 32.088 32.500 -0.117 0.000 0.729 225 K HN 0.323 nan 8.250 nan 0.000 0.446 226 S N -0.911 114.797 115.700 0.013 0.000 2.492 226 S HA 0.155 4.621 4.470 -0.006 0.000 0.218 226 S C 1.546 176.194 174.600 0.080 0.000 1.016 226 S CA 0.171 58.405 58.200 0.056 0.000 0.916 226 S CB 0.464 63.667 63.200 0.006 0.000 0.791 226 S HN 0.081 nan 8.310 nan 0.000 0.513 227 S N -0.157 115.572 115.700 0.049 0.000 2.877 227 S HA 0.225 4.691 4.470 -0.006 0.000 0.230 227 S C 1.383 175.995 174.600 0.019 0.000 0.999 227 S CA -0.268 57.941 58.200 0.014 0.000 0.866 227 S CB -0.534 62.677 63.200 0.019 0.000 0.819 227 S HN 0.495 nan 8.310 nan 0.000 0.607 228 Y N 3.735 124.033 120.300 -0.003 0.000 2.256 228 Y HA -0.198 4.350 4.550 -0.004 0.000 0.288 228 Y C 2.506 178.433 175.900 0.045 0.000 1.155 228 Y CA 1.623 59.731 58.100 0.014 0.000 1.203 228 Y CB -0.519 37.951 38.460 0.018 0.000 0.980 228 Y HN 0.391 nan 8.280 nan 0.000 0.530 229 S N -0.090 115.652 115.700 0.069 0.000 2.387 229 S HA -0.277 4.189 4.470 -0.006 0.000 0.230 229 S C 1.957 176.577 174.600 0.034 0.000 1.035 229 S CA 1.474 59.734 58.200 0.100 0.000 1.014 229 S CB -1.194 62.134 63.200 0.212 0.000 0.836 229 S HN 0.488 nan 8.310 nan 0.000 0.466 230 L N 1.704 122.856 121.223 -0.118 0.000 2.017 230 L HA 0.091 4.427 4.340 -0.006 0.000 0.208 230 L C 2.255 179.002 176.870 -0.205 0.000 1.073 230 L CA 1.514 56.185 54.840 -0.281 0.000 0.745 230 L CB -0.681 41.046 42.059 -0.553 0.000 0.894 230 L HN 0.329 nan 8.230 nan 0.000 0.432 231 I N -1.027 119.358 120.570 -0.308 0.000 2.208 231 I HA -0.342 3.825 4.170 -0.006 0.000 0.245 231 I C 2.721 178.626 176.117 -0.354 0.000 1.097 231 I CA 1.632 62.721 61.300 -0.351 0.000 1.363 231 I CB -0.623 37.084 38.000 -0.490 0.000 1.051 231 I HN 0.377 nan 8.210 nan 0.000 0.413 232 S N 0.844 116.266 115.700 -0.463 0.000 2.348 232 S HA -0.155 4.312 4.470 -0.006 0.000 0.221 232 S C 2.095 176.779 174.600 0.140 0.000 1.033 232 S CA 1.329 59.459 58.200 -0.117 0.000 1.010 232 S CB -0.369 62.880 63.200 0.083 0.000 0.891 232 S HN 0.316 nan 8.310 nan 0.000 0.442 233 L N 0.807 122.127 121.223 0.162 0.000 1.997 233 L HA -0.233 4.103 4.340 -0.006 0.000 0.216 233 L C 2.835 179.849 176.870 0.239 0.000 1.074 233 L CA 1.727 56.743 54.840 0.295 0.000 0.763 233 L CB -1.001 41.176 42.059 0.198 0.000 0.890 233 L HN 0.490 nan 8.230 nan 0.000 0.434 234 C N -0.580 118.755 119.300 0.058 0.000 2.436 234 C HA -0.169 4.288 4.460 -0.006 0.000 0.277 234 C C 2.837 177.796 174.990 -0.051 0.000 1.241 234 C CA 0.811 59.835 59.018 0.010 0.000 1.721 234 C CB -0.647 27.076 27.740 -0.027 0.000 2.043 234 C HN 0.439 nan 8.230 nan 0.000 0.472 235 K N 0.815 121.140 120.400 -0.125 0.000 2.015 235 K HA -0.195 4.121 4.320 -0.006 0.000 0.216 235 K C 1.930 178.318 176.600 -0.352 0.000 1.052 235 K CA 1.972 58.101 56.287 -0.264 0.000 0.937 235 K CB -0.796 31.468 32.500 -0.392 0.000 0.719 235 K HN 0.634 nan 8.250 nan 0.000 0.446 236 H N -1.877 117.132 119.070 -0.101 0.000 2.436 236 H HA 0.015 4.568 4.556 -0.005 0.000 0.294 236 H C 1.981 177.035 175.328 -0.455 0.000 1.048 236 H CA 1.437 57.340 56.048 -0.242 0.000 1.353 236 H CB -0.071 29.621 29.762 -0.116 0.000 1.414 236 H HN 0.199 nan 8.280 nan 0.000 0.536 237 F N -0.133 119.732 119.950 -0.143 0.000 2.374 237 F HA -0.026 4.496 4.527 -0.008 0.000 0.291 237 F C 2.529 178.162 175.800 -0.278 0.000 1.084 237 F CA 0.329 58.253 58.000 -0.126 0.000 1.413 237 F CB -0.177 38.843 39.000 0.034 0.000 1.099 237 F HN 0.054 nan 8.300 nan 0.000 0.534 238 C N 0.815 120.014 119.300 -0.169 0.000 2.432 238 C HA -0.132 4.324 4.460 -0.006 0.000 0.282 238 C C 2.435 176.973 174.990 -0.753 0.000 1.388 238 C CA 1.091 59.887 59.018 -0.370 0.000 1.777 238 C CB -1.439 26.089 27.740 -0.353 0.000 1.882 238 C HN 0.467 nan 8.230 nan 0.000 0.520 239 K N -0.371 119.570 120.400 -0.766 0.000 2.366 239 K HA 0.040 4.357 4.320 -0.006 0.000 0.198 239 K C 0.873 177.240 176.600 -0.388 0.000 1.044 239 K CA 1.201 57.087 56.287 -0.669 0.000 0.973 239 K CB -0.311 31.878 32.500 -0.519 0.000 0.767 239 K HN 0.280 nan 8.250 nan 0.000 0.475 240 F N 1.465 121.177 119.950 -0.396 0.000 2.732 240 F HA 0.377 4.900 4.527 -0.007 0.000 0.303 240 F C 0.548 176.264 175.800 -0.141 0.000 1.110 240 F CA -0.541 57.185 58.000 -0.456 0.000 1.355 240 F CB -0.483 38.194 39.000 -0.537 0.000 1.081 240 F HN -0.056 nan 8.300 nan 0.000 0.565 241 M N -0.463 119.156 119.600 0.032 0.000 2.654 241 M HA 0.295 4.772 4.480 -0.006 0.000 0.310 241 M C 0.140 176.470 176.300 0.050 0.000 1.211 241 M CA -0.741 54.599 55.300 0.066 0.000 0.947 241 M CB 1.082 33.700 32.600 0.031 0.000 1.647 241 M HN -0.221 nan 8.290 nan 0.000 0.481 242 N N 1.216 119.956 118.700 0.067 0.000 2.492 242 N HA 0.027 4.763 4.740 -0.006 0.000 0.262 242 N C -0.372 175.171 175.510 0.054 0.000 1.202 242 N CA 0.090 53.177 53.050 0.062 0.000 0.926 242 N CB 1.024 39.544 38.487 0.056 0.000 1.078 242 N HN 0.617 nan 8.380 nan 0.000 0.454 243 S N 0.882 116.621 115.700 0.065 0.000 2.558 243 S HA 0.192 4.658 4.470 -0.006 0.000 0.293 243 S C 1.343 175.968 174.600 0.042 0.000 1.292 243 S CA 0.765 59.005 58.200 0.066 0.000 1.063 243 S CB -0.224 63.014 63.200 0.063 0.000 0.831 243 S HN 0.819 nan 8.310 nan 0.000 0.499 244 G N 3.068 111.889 108.800 0.035 0.000 2.176 244 G HA2 -0.166 3.790 3.960 -0.006 0.000 0.253 244 G HA3 -0.166 3.790 3.960 -0.006 0.000 0.253 244 G C 0.613 175.516 174.900 0.005 0.000 0.979 244 G CA 0.199 45.307 45.100 0.014 0.000 0.641 244 G HN 1.330 nan 8.290 nan 0.000 0.530 245 G N -0.677 108.132 108.800 0.016 0.000 2.651 245 G HA2 0.577 4.533 3.960 -0.006 0.000 0.260 245 G HA3 0.577 4.533 3.960 -0.006 0.000 0.260 245 G C 0.058 174.953 174.900 -0.009 0.000 1.216 245 G CA 0.885 45.989 45.100 0.006 0.000 0.913 245 G HN 1.347 nan 8.290 nan 0.000 0.535 246 S N -1.781 113.907 115.700 -0.020 0.000 2.536 246 S HA 0.563 5.030 4.470 -0.006 0.000 0.271 246 S C -1.020 173.558 174.600 -0.037 0.000 1.134 246 S CA -0.597 57.581 58.200 -0.037 0.000 0.897 246 S CB 1.683 64.843 63.200 -0.066 0.000 1.094 246 S HN 0.624 nan 8.310 nan 0.000 0.473 247 V N 3.915 123.806 119.914 -0.039 0.000 2.680 247 V HA 0.776 4.893 4.120 -0.006 0.000 0.309 247 V C -0.729 175.337 176.094 -0.048 0.000 1.052 247 V CA -0.578 61.698 62.300 -0.041 0.000 0.908 247 V CB 1.897 33.699 31.823 -0.035 0.000 1.001 247 V HN 0.731 nan 8.190 nan 0.000 0.431 248 V N 2.879 122.765 119.914 -0.045 0.000 2.841 248 V HA 0.811 4.927 4.120 -0.006 0.000 0.310 248 V C -0.215 175.866 176.094 -0.023 0.000 1.090 248 V CA -0.336 61.937 62.300 -0.044 0.000 0.930 248 V CB 2.330 34.125 31.823 -0.046 0.000 1.014 248 V HN 1.061 nan 8.190 nan 0.000 0.425 249 S N 4.445 120.127 115.700 -0.031 0.000 2.667 249 S HA 0.839 5.305 4.470 -0.006 0.000 0.292 249 S C -1.479 173.116 174.600 -0.009 0.000 1.126 249 S CA -0.880 57.331 58.200 0.019 0.000 0.881 249 S CB 1.982 65.145 63.200 -0.062 0.000 1.132 249 S HN 0.379 nan 8.310 nan 0.000 0.492 250 L N 1.364 122.608 121.223 0.035 0.000 2.331 250 L HA 0.774 5.111 4.340 -0.006 0.000 0.275 250 L C 0.588 177.462 176.870 0.007 0.000 1.022 250 L CA -0.153 54.670 54.840 -0.028 0.000 0.812 250 L CB 1.302 43.332 42.059 -0.047 0.000 1.257 250 L HN 1.072 nan 8.230 nan 0.000 0.435 251 T N 0.865 115.403 114.554 -0.026 0.000 2.716 251 T HA 0.651 4.997 4.350 -0.006 0.000 0.286 251 T C -1.892 172.859 174.700 0.086 0.000 1.052 251 T CA -0.260 61.851 62.100 0.019 0.000 1.024 251 T CB 1.599 70.439 68.868 -0.047 0.000 1.349 251 T HN 0.387 nan 8.240 nan 0.000 0.525 252 Y N 0.516 120.757 120.300 -0.099 0.000 2.534 252 Y HA 0.420 4.966 4.550 -0.007 0.000 0.345 252 Y C 0.774 176.592 175.900 -0.138 0.000 1.031 252 Y CA -0.890 57.123 58.100 -0.145 0.000 1.022 252 Y CB 2.120 40.411 38.460 -0.281 0.000 1.292 252 Y HN 0.708 nan 8.280 nan 0.000 0.459 253 Q N 3.276 122.609 119.800 -0.778 0.000 2.437 253 Q HA -0.009 4.328 4.340 -0.006 0.000 0.210 253 Q C 1.488 177.205 176.000 -0.471 0.000 0.972 253 Q CA 1.003 56.541 55.803 -0.441 0.000 0.903 253 Q CB 0.138 28.734 28.738 -0.237 0.000 0.967 253 Q HN 0.872 nan 8.270 nan 0.000 0.486 254 A N 0.466 122.848 122.820 -0.730 0.000 2.131 254 A HA -0.207 4.110 4.320 -0.006 0.000 0.220 254 A C 2.108 179.621 177.584 -0.119 0.000 1.158 254 A CA 1.646 53.479 52.037 -0.340 0.000 0.665 254 A CB -0.552 18.262 19.000 -0.312 0.000 0.795 254 A HN 0.569 nan 8.150 nan 0.000 0.460 255 S N -1.501 114.132 115.700 -0.111 0.000 2.423 255 S HA -0.116 4.350 4.470 -0.006 0.000 0.231 255 S C 1.641 176.228 174.600 -0.022 0.000 1.014 255 S CA 1.244 59.430 58.200 -0.023 0.000 0.965 255 S CB -0.088 63.105 63.200 -0.013 0.000 0.785 255 S HN 0.574 nan 8.310 nan 0.000 0.495 256 Q N 0.324 120.095 119.800 -0.048 0.000 2.391 256 Q HA 0.439 4.775 4.340 -0.006 0.000 0.243 256 Q C -0.172 175.796 176.000 -0.053 0.000 0.874 256 Q CA 0.572 56.357 55.803 -0.029 0.000 0.950 256 Q CB 0.611 29.351 28.738 0.002 0.000 1.103 256 Q HN 0.528 nan 8.270 nan 0.000 0.544 257 K N 0.299 120.648 120.400 -0.085 0.000 2.501 257 K HA 0.421 4.738 4.320 -0.006 0.000 0.252 257 K C -1.043 175.510 176.600 -0.080 0.000 0.934 257 K CA -0.536 55.695 56.287 -0.093 0.000 0.797 257 K CB 3.215 35.640 32.500 -0.125 0.000 1.270 257 K HN -0.233 nan 8.250 nan 0.000 0.431 258 V N 3.457 123.342 119.914 -0.049 0.000 2.425 258 V HA 0.035 4.151 4.120 -0.006 0.000 0.276 258 V C -0.189 175.911 176.094 0.009 0.000 1.017 258 V CA -0.184 62.112 62.300 -0.007 0.000 1.062 258 V CB 0.603 32.427 31.823 0.002 0.000 0.997 258 V HN 0.409 nan 8.190 nan 0.000 0.476 259 V N 8.530 128.480 119.914 0.060 0.000 2.257 259 V HA 0.274 4.391 4.120 -0.006 0.000 0.269 259 V C -2.121 174.096 176.094 0.204 0.000 1.040 259 V CA -1.824 60.565 62.300 0.149 0.000 0.813 259 V CB 1.050 33.017 31.823 0.239 0.000 1.065 259 V HN 0.752 nan 8.190 nan 0.000 0.457 260 P HA 0.299 nan 4.420 nan 0.000 0.264 260 P C 1.088 178.500 177.300 0.186 0.000 1.193 260 P CA 1.247 64.427 63.100 0.133 0.000 0.763 260 P CB 0.826 32.580 31.700 0.090 0.000 0.810 261 G N 2.131 110.997 108.800 0.110 0.000 2.339 261 G HA2 -0.270 3.687 3.960 -0.006 0.000 0.209 261 G HA3 -0.270 3.687 3.960 -0.006 0.000 0.209 261 G C -0.226 174.564 174.900 -0.183 0.000 1.015 261 G CA -0.520 44.593 45.100 0.020 0.000 0.635 261 G HN 0.511 nan 8.290 nan 0.000 0.499 262 Y N 3.313 123.516 120.300 -0.161 0.000 2.636 262 Y HA 0.529 5.075 4.550 -0.006 0.000 0.341 262 Y C 1.014 176.874 175.900 -0.067 0.000 1.169 262 Y CA 0.531 58.536 58.100 -0.158 0.000 1.498 262 Y CB 0.137 38.637 38.460 0.067 0.000 1.362 262 Y HN 0.432 nan 8.280 nan 0.000 0.494 263 G N 0.830 109.512 108.800 -0.197 0.000 3.107 263 G HA2 0.464 4.420 3.960 -0.006 0.000 0.232 263 G HA3 0.464 4.420 3.960 -0.006 0.000 0.232 263 G C 0.575 175.385 174.900 -0.150 0.000 1.339 263 G CA -0.638 44.398 45.100 -0.106 0.000 1.033 263 G HN 0.956 nan 8.290 nan 0.000 0.567 264 G N -1.890 106.869 108.800 -0.068 0.000 2.155 264 G HA2 0.228 4.185 3.960 -0.006 0.000 0.257 264 G HA3 0.228 4.185 3.960 -0.006 0.000 0.257 264 G C 1.498 176.370 174.900 -0.046 0.000 0.983 264 G CA 1.205 46.272 45.100 -0.054 0.000 0.676 264 G HN 2.571 nan 8.290 nan 0.000 0.528 265 G N -1.403 107.388 108.800 -0.016 0.000 2.147 265 G HA2 -0.248 3.708 3.960 -0.006 0.000 0.244 265 G HA3 -0.248 3.708 3.960 -0.006 0.000 0.244 265 G C 1.171 175.957 174.900 -0.189 0.000 1.005 265 G CA 1.191 46.224 45.100 -0.113 0.000 0.713 265 G HN 0.649 nan 8.290 nan 0.000 0.515 266 M N 1.099 120.604 119.600 -0.158 0.000 2.175 266 M HA -0.059 4.418 4.480 -0.006 0.000 0.264 266 M C 2.855 179.244 176.300 0.148 0.000 1.063 266 M CA 2.233 57.439 55.300 -0.157 0.000 1.119 266 M CB -1.084 31.165 32.600 -0.585 0.000 1.377 266 M HN 0.740 nan 8.290 nan 0.000 0.415 267 S N -0.008 115.842 115.700 0.250 0.000 2.368 267 S HA -0.098 4.369 4.470 -0.006 0.000 0.224 267 S C 1.988 176.663 174.600 0.125 0.000 1.029 267 S CA 1.609 59.988 58.200 0.298 0.000 0.988 267 S CB -0.667 62.690 63.200 0.260 0.000 0.838 267 S HN 0.460 nan 8.310 nan 0.000 0.462 268 S N 3.068 118.801 115.700 0.054 0.000 2.370 268 S HA 0.029 4.495 4.470 -0.006 0.000 0.226 268 S C 2.297 176.869 174.600 -0.047 0.000 1.033 268 S CA 1.082 59.282 58.200 0.000 0.000 1.011 268 S CB -1.022 62.144 63.200 -0.057 0.000 0.852 268 S HN 0.817 nan 8.310 nan 0.000 0.457 269 A N 2.462 125.232 122.820 -0.084 0.000 1.877 269 A HA -0.111 4.206 4.320 -0.006 0.000 0.216 269 A C 2.146 179.735 177.584 0.010 0.000 1.186 269 A CA 1.291 53.292 52.037 -0.060 0.000 0.620 269 A CB -0.410 18.544 19.000 -0.076 0.000 0.822 269 A HN 0.234 nan 8.150 nan 0.000 0.443 270 K N 0.140 120.581 120.400 0.069 0.000 2.063 270 K HA -0.067 4.250 4.320 -0.006 0.000 0.208 270 K C 2.231 178.847 176.600 0.027 0.000 1.048 270 K CA 1.420 57.750 56.287 0.071 0.000 0.928 270 K CB -1.076 31.500 32.500 0.128 0.000 0.713 270 K HN 0.460 nan 8.250 nan 0.000 0.442 271 A N 1.402 124.240 122.820 0.030 0.000 1.908 271 A HA -0.147 4.169 4.320 -0.006 0.000 0.218 271 A C 2.414 180.004 177.584 0.011 0.000 1.181 271 A CA 2.374 54.422 52.037 0.018 0.000 0.627 271 A CB -0.661 18.356 19.000 0.029 0.000 0.818 271 A HN 0.320 nan 8.150 nan 0.000 0.445 272 A N -0.779 122.046 122.820 0.009 0.000 1.969 272 A HA 0.056 4.372 4.320 -0.006 0.000 0.218 272 A C 2.151 179.732 177.584 -0.006 0.000 1.169 272 A CA 1.477 53.519 52.037 0.008 0.000 0.635 272 A CB -0.552 18.454 19.000 0.011 0.000 0.810 272 A HN 0.661 nan 8.150 nan 0.000 0.445 273 L N 0.051 121.263 121.223 -0.019 0.000 2.017 273 L HA -0.191 4.145 4.340 -0.006 0.000 0.208 273 L C 2.336 179.178 176.870 -0.048 0.000 1.073 273 L CA 2.386 57.197 54.840 -0.049 0.000 0.745 273 L CB -0.457 41.570 42.059 -0.053 0.000 0.894 273 L HN 0.510 nan 8.230 nan 0.000 0.432 274 E N -0.897 119.282 120.200 -0.036 0.000 2.038 274 E HA -0.272 4.074 4.350 -0.006 0.000 0.195 274 E C 2.254 178.841 176.600 -0.022 0.000 1.000 274 E CA 1.564 57.942 56.400 -0.038 0.000 0.803 274 E CB -0.374 29.305 29.700 -0.035 0.000 0.750 274 E HN 0.554 nan 8.360 nan 0.000 0.448 275 S N 0.791 116.486 115.700 -0.008 0.000 2.359 275 S HA -0.195 4.271 4.470 -0.006 0.000 0.224 275 S C 1.510 176.114 174.600 0.007 0.000 1.035 275 S CA 1.765 59.967 58.200 0.002 0.000 1.018 275 S CB -0.325 62.881 63.200 0.011 0.000 0.876 275 S HN 0.154 nan 8.310 nan 0.000 0.448 276 D N 0.534 120.935 120.400 0.002 0.000 2.178 276 D HA -0.046 4.591 4.640 -0.006 0.000 0.201 276 D C 2.024 178.325 176.300 0.002 0.000 0.980 276 D CA 1.264 55.268 54.000 0.007 0.000 0.842 276 D CB -0.953 39.838 40.800 -0.015 0.000 0.948 276 D HN 0.401 nan 8.370 nan 0.000 0.472 277 T N 0.655 115.196 114.554 -0.021 0.000 2.720 277 T HA -0.140 4.206 4.350 -0.006 0.000 0.268 277 T C 1.989 176.691 174.700 0.005 0.000 1.037 277 T CA 1.033 63.119 62.100 -0.023 0.000 1.144 277 T CB 0.009 68.851 68.868 -0.043 0.000 0.864 277 T HN 0.175 nan 8.240 nan 0.000 0.444 278 R N 0.160 120.666 120.500 0.009 0.000 2.073 278 R HA -0.033 4.303 4.340 -0.006 0.000 0.234 278 R C 2.535 178.863 176.300 0.047 0.000 1.134 278 R CA 1.108 57.219 56.100 0.019 0.000 0.952 278 R CB -0.713 29.590 30.300 0.006 0.000 0.850 278 R HN 0.230 nan 8.270 nan 0.000 0.433 279 V N 1.560 121.512 119.914 0.063 0.000 2.427 279 V HA -0.199 3.918 4.120 -0.006 0.000 0.248 279 V C 2.258 178.487 176.094 0.225 0.000 1.051 279 V CA 1.541 63.916 62.300 0.125 0.000 1.048 279 V CB -0.369 31.538 31.823 0.140 0.000 0.666 279 V HN 0.271 nan 8.190 nan 0.000 0.456 280 L N 0.182 121.502 121.223 0.162 0.000 2.083 280 L HA -0.130 4.207 4.340 -0.006 0.000 0.209 280 L C 2.710 179.657 176.870 0.129 0.000 1.083 280 L CA 1.454 56.391 54.840 0.161 0.000 0.752 280 L CB -0.832 41.269 42.059 0.069 0.000 0.899 280 L HN 0.341 nan 8.230 nan 0.000 0.433 281 A N -0.553 122.318 122.820 0.085 0.000 1.933 281 A HA -0.281 4.036 4.320 -0.006 0.000 0.218 281 A C 2.198 179.811 177.584 0.049 0.000 1.175 281 A CA 1.674 53.743 52.037 0.054 0.000 0.628 281 A CB -0.789 18.233 19.000 0.036 0.000 0.814 281 A HN 0.506 nan 8.150 nan 0.000 0.444 282 Y N -0.996 119.257 120.300 -0.078 0.000 2.133 282 Y HA -0.212 4.334 4.550 -0.007 0.000 0.287 282 Y C 2.182 177.953 175.900 -0.215 0.000 1.134 282 Y CA 1.911 59.898 58.100 -0.189 0.000 1.133 282 Y CB -0.571 37.703 38.460 -0.310 0.000 0.987 282 Y HN 0.326 nan 8.280 nan 0.000 0.502 283 Y N 0.345 120.585 120.300 -0.100 0.000 2.145 283 Y HA -0.225 4.324 4.550 -0.001 0.000 0.286 283 Y C 2.409 178.211 175.900 -0.164 0.000 1.145 283 Y CA 1.866 59.850 58.100 -0.192 0.000 1.148 283 Y CB -0.765 37.686 38.460 -0.015 0.000 0.981 283 Y HN 0.121 nan 8.280 nan 0.000 0.507 284 L N -1.280 120.013 121.223 0.117 0.000 2.141 284 L HA -0.082 4.254 4.340 -0.006 0.000 0.209 284 L C 2.596 179.500 176.870 0.057 0.000 1.094 284 L CA 1.086 56.029 54.840 0.172 0.000 0.763 284 L CB -1.137 41.024 42.059 0.170 0.000 0.908 284 L HN 0.303 nan 8.230 nan 0.000 0.437 285 G N -0.054 108.722 108.800 -0.040 0.000 2.404 285 G HA2 -0.180 3.776 3.960 -0.006 0.000 0.215 285 G HA3 -0.180 3.776 3.960 -0.006 0.000 0.215 285 G C 1.774 176.586 174.900 -0.146 0.000 1.174 285 G CA 0.149 45.205 45.100 -0.074 0.000 0.780 285 G HN 0.127 nan 8.290 nan 0.000 0.537 286 R N 0.466 120.800 120.500 -0.278 0.000 2.090 286 R HA 0.094 4.430 4.340 -0.006 0.000 0.228 286 R C 2.438 178.573 176.300 -0.276 0.000 1.110 286 R CA 0.979 56.897 56.100 -0.304 0.000 0.973 286 R CB -0.380 29.627 30.300 -0.488 0.000 0.869 286 R HN 0.340 nan 8.270 nan 0.000 0.440 287 K N -0.864 119.316 120.400 -0.367 0.000 2.128 287 K HA -0.009 4.307 4.320 -0.006 0.000 0.202 287 K C 1.013 177.235 176.600 -0.630 0.000 1.050 287 K CA 1.044 56.969 56.287 -0.603 0.000 0.966 287 K CB 0.197 32.117 32.500 -0.967 0.000 0.759 287 K HN 0.146 nan 8.250 nan 0.000 0.454 288 Y N -0.632 119.642 120.300 -0.044 0.000 2.500 288 Y HA 0.211 4.754 4.550 -0.011 0.000 0.246 288 Y C 0.111 175.994 175.900 -0.027 0.000 1.146 288 Y CA -0.860 57.222 58.100 -0.029 0.000 1.230 288 Y CB 0.175 38.621 38.460 -0.024 0.000 1.214 288 Y HN 0.034 nan 8.280 nan 0.000 0.526 289 N N 1.285 120.016 118.700 0.051 0.000 2.721 289 N HA -0.223 4.514 4.740 -0.006 0.000 0.249 289 N C -0.907 174.634 175.510 0.053 0.000 1.072 289 N CA 0.442 53.509 53.050 0.028 0.000 0.710 289 N CB -1.355 37.144 38.487 0.020 0.000 0.993 289 N HN 0.446 nan 8.380 nan 0.000 0.547 290 I N 0.381 121.003 120.570 0.088 0.000 2.498 290 I HA 0.343 4.509 4.170 -0.006 0.000 0.301 290 I C 0.928 177.065 176.117 0.034 0.000 0.984 290 I CA -0.755 60.586 61.300 0.069 0.000 1.204 290 I CB 1.463 39.522 38.000 0.098 0.000 1.362 290 I HN 0.020 nan 8.210 nan 0.000 0.471 291 R N 5.019 125.523 120.500 0.006 0.000 2.668 291 R HA 0.765 5.101 4.340 -0.006 0.000 0.279 291 R C -0.979 175.311 176.300 -0.017 0.000 0.976 291 R CA -0.860 55.233 56.100 -0.012 0.000 0.978 291 R CB 2.588 32.866 30.300 -0.036 0.000 1.133 291 R HN 0.538 nan 8.270 nan 0.000 0.484 292 I N 1.128 121.687 120.570 -0.019 0.000 2.644 292 I HA 0.370 4.536 4.170 -0.006 0.000 0.291 292 I C -1.638 174.458 176.117 -0.034 0.000 1.180 292 I CA -0.533 60.750 61.300 -0.027 0.000 1.040 292 I CB 1.896 39.886 38.000 -0.017 0.000 1.255 292 I HN 0.672 nan 8.210 nan 0.000 0.422 293 N N 3.363 122.035 118.700 -0.047 0.000 2.647 293 N HA 0.435 5.171 4.740 -0.006 0.000 0.266 293 N C -1.592 173.881 175.510 -0.062 0.000 1.373 293 N CA -0.527 52.494 53.050 -0.049 0.000 0.807 293 N CB 2.543 41.002 38.487 -0.046 0.000 1.513 293 N HN 0.482 nan 8.380 nan 0.000 0.505 294 T N 0.360 114.870 114.554 -0.074 0.000 2.893 294 T HA 0.604 4.950 4.350 -0.006 0.000 0.293 294 T C -0.953 173.674 174.700 -0.121 0.000 1.027 294 T CA -0.499 61.545 62.100 -0.093 0.000 0.988 294 T CB 0.627 69.435 68.868 -0.100 0.000 1.043 294 T HN 0.291 nan 8.240 nan 0.000 0.461 295 I N 3.731 124.224 120.570 -0.127 0.000 2.312 295 I HA 0.293 4.459 4.170 -0.006 0.000 0.290 295 I C 0.575 176.566 176.117 -0.210 0.000 1.008 295 I CA -0.446 60.758 61.300 -0.160 0.000 1.226 295 I CB 1.648 39.563 38.000 -0.141 0.000 1.371 295 I HN 0.511 nan 8.210 nan 0.000 0.468 296 S N 6.233 121.740 115.700 -0.323 0.000 2.416 296 S HA 0.535 5.001 4.470 -0.006 0.000 0.302 296 S C 0.184 174.702 174.600 -0.137 0.000 1.120 296 S CA -0.668 57.333 58.200 -0.331 0.000 1.067 296 S CB -0.099 62.606 63.200 -0.824 0.000 1.057 296 S HN 0.639 nan 8.310 nan 0.000 0.518 297 A N 4.218 126.999 122.820 -0.065 0.000 2.286 297 A HA 0.763 5.079 4.320 -0.006 0.000 0.286 297 A C 0.893 178.580 177.584 0.171 0.000 1.097 297 A CA -0.243 51.764 52.037 -0.049 0.000 0.821 297 A CB 0.269 19.044 19.000 -0.376 0.000 1.076 297 A HN 0.879 nan 8.150 nan 0.000 0.490 298 G N -0.160 108.752 108.800 0.186 0.000 2.588 298 G HA2 0.518 4.475 3.960 -0.006 0.000 0.278 298 G HA3 0.518 4.475 3.960 -0.006 0.000 0.278 298 G C -2.731 172.313 174.900 0.239 0.000 1.307 298 G CA -1.238 44.005 45.100 0.238 0.000 1.016 298 G HN 0.545 nan 8.290 nan 0.000 0.503 299 P HA 0.299 nan 4.420 nan 0.000 0.271 299 P C -0.833 176.501 177.300 0.056 0.000 1.226 299 P CA -0.213 62.924 63.100 0.062 0.000 0.765 299 P CB 1.128 32.823 31.700 -0.007 0.000 0.835 300 L N 3.207 124.435 121.223 0.007 0.000 2.385 300 L HA 0.425 4.762 4.340 -0.006 0.000 0.273 300 L C 0.234 177.031 176.870 -0.122 0.000 0.990 300 L CA -0.760 54.004 54.840 -0.127 0.000 0.821 300 L CB 1.863 43.632 42.059 -0.483 0.000 1.279 300 L HN 0.129 nan 8.230 nan 0.000 0.412 301 K N 3.169 123.507 120.400 -0.104 0.000 2.449 301 K HA 0.229 4.545 4.320 -0.006 0.000 0.237 301 K C -0.027 176.517 176.600 -0.093 0.000 1.265 301 K CA -0.011 56.231 56.287 -0.075 0.000 1.193 301 K CB -0.198 32.268 32.500 -0.057 0.000 1.515 301 K HN 0.802 nan 8.250 nan 0.000 0.259 302 S N 0.566 116.201 115.700 -0.107 0.000 2.671 302 S HA 0.186 4.653 4.470 -0.006 0.000 0.272 302 S C 1.224 175.790 174.600 -0.057 0.000 1.174 302 S CA -0.790 57.346 58.200 -0.106 0.000 1.004 302 S CB 1.455 64.576 63.200 -0.132 0.000 1.077 302 S HN 0.640 nan 8.310 nan 0.000 0.553 303 R N 0.066 120.536 120.500 -0.050 0.000 2.070 303 R HA -0.062 4.274 4.340 -0.006 0.000 0.233 303 R C 2.434 178.726 176.300 -0.013 0.000 1.137 303 R CA 1.494 57.580 56.100 -0.023 0.000 0.945 303 R CB -1.229 29.064 30.300 -0.012 0.000 0.845 303 R HN 0.805 nan 8.270 nan 0.000 0.430 304 A N 0.907 123.713 122.820 -0.023 0.000 1.908 304 A HA -0.163 4.153 4.320 -0.006 0.000 0.218 304 A C 2.409 179.987 177.584 -0.010 0.000 1.181 304 A CA 1.908 53.929 52.037 -0.028 0.000 0.627 304 A CB -0.963 18.008 19.000 -0.048 0.000 0.818 304 A HN 0.597 nan 8.150 nan 0.000 0.445 305 A N -0.867 121.956 122.820 0.006 0.000 1.892 305 A HA -0.167 4.149 4.320 -0.006 0.000 0.218 305 A C 2.305 179.932 177.584 0.071 0.000 1.188 305 A CA 2.526 54.594 52.037 0.052 0.000 0.631 305 A CB -1.514 17.505 19.000 0.032 0.000 0.822 305 A HN 0.465 nan 8.150 nan 0.000 0.447 306 T N 0.480 115.053 114.554 0.033 0.000 2.737 306 T HA -0.091 4.256 4.350 -0.006 0.000 0.269 306 T C 2.146 176.872 174.700 0.043 0.000 1.040 306 T CA 1.669 63.789 62.100 0.033 0.000 1.142 306 T CB -0.636 68.238 68.868 0.010 0.000 0.861 306 T HN 0.700 nan 8.240 nan 0.000 0.456 307 A N 1.703 124.540 122.820 0.028 0.000 1.894 307 A HA -0.136 4.181 4.320 -0.006 0.000 0.220 307 A C 1.317 178.921 177.584 0.034 0.000 1.237 307 A CA 1.466 53.515 52.037 0.020 0.000 0.660 307 A CB -1.130 17.864 19.000 -0.010 0.000 0.835 307 A HN 0.606 nan 8.150 nan 0.000 0.461 331 S N 0.918 116.599 115.700 -0.032 0.000 3.858 331 S HA -0.271 4.196 4.470 -0.006 0.000 0.356 331 S C 1.000 175.638 174.600 0.063 0.000 1.013 331 S CA 0.897 59.063 58.200 -0.056 0.000 1.083 331 S CB -2.010 61.045 63.200 -0.242 0.000 0.883 331 S HN 0.835 nan 8.310 nan 0.000 0.475 332 F N 1.171 121.136 119.950 0.025 0.000 2.202 332 F HA -0.040 4.483 4.527 -0.007 0.000 0.301 332 F C 1.470 177.339 175.800 0.115 0.000 1.082 332 F CA 1.973 60.029 58.000 0.094 0.000 1.313 332 F CB -0.317 38.742 39.000 0.097 0.000 1.024 332 F HN 0.533 nan 8.300 nan 0.000 0.495 333 I N 0.964 121.570 120.570 0.060 0.000 2.439 333 I HA -0.182 3.984 4.170 -0.006 0.000 0.251 333 I C 1.742 177.788 176.117 -0.119 0.000 1.139 333 I CA 1.429 62.678 61.300 -0.086 0.000 1.438 333 I CB -0.864 37.182 38.000 0.076 0.000 1.085 333 I HN 0.072 nan 8.210 nan 0.000 0.427 334 D N -0.857 119.508 120.400 -0.059 0.000 2.183 334 D HA -0.214 4.422 4.640 -0.006 0.000 0.203 334 D C 1.917 178.201 176.300 -0.027 0.000 0.969 334 D CA 1.148 55.120 54.000 -0.046 0.000 0.842 334 D CB -0.293 40.483 40.800 -0.040 0.000 0.957 334 D HN 0.445 nan 8.370 nan 0.000 0.484 335 Y N 1.650 121.866 120.300 -0.139 0.000 2.163 335 Y HA -0.066 4.480 4.550 -0.006 0.000 0.288 335 Y C 2.213 178.060 175.900 -0.088 0.000 1.136 335 Y CA 1.558 59.601 58.100 -0.094 0.000 1.147 335 Y CB -0.401 38.005 38.460 -0.090 0.000 0.987 335 Y HN -0.069 nan 8.280 nan 0.000 0.509 336 A N 0.339 122.949 122.820 -0.349 0.000 1.972 336 A HA -0.160 4.156 4.320 -0.006 0.000 0.219 336 A C 2.317 179.794 177.584 -0.179 0.000 1.169 336 A CA 1.927 53.751 52.037 -0.355 0.000 0.635 336 A CB -1.092 17.649 19.000 -0.432 0.000 0.810 336 A HN 0.600 nan 8.150 nan 0.000 0.446 337 I N -0.423 120.057 120.570 -0.150 0.000 2.233 337 I HA -0.178 3.988 4.170 -0.006 0.000 0.243 337 I C 1.656 177.718 176.117 -0.092 0.000 1.093 337 I CA 1.360 62.609 61.300 -0.085 0.000 1.380 337 I CB -0.226 37.733 38.000 -0.069 0.000 1.067 337 I HN 0.270 nan 8.210 nan 0.000 0.413 338 D N -0.369 119.962 120.400 -0.115 0.000 2.224 338 D HA -0.193 4.444 4.640 -0.006 0.000 0.205 338 D C 1.830 178.022 176.300 -0.179 0.000 0.965 338 D CA 1.047 54.972 54.000 -0.124 0.000 0.852 338 D CB -0.066 40.688 40.800 -0.077 0.000 0.947 338 D HN 0.363 nan 8.370 nan 0.000 0.494 339 Y N 1.333 121.428 120.300 -0.341 0.000 2.200 339 Y HA -0.180 4.366 4.550 -0.007 0.000 0.290 339 Y C 2.588 178.415 175.900 -0.121 0.000 1.137 339 Y CA 1.467 59.404 58.100 -0.271 0.000 1.163 339 Y CB -0.111 38.051 38.460 -0.497 0.000 0.988 339 Y HN -0.174 nan 8.280 nan 0.000 0.518 340 S N -0.071 115.642 115.700 0.023 0.000 2.355 340 S HA -0.187 4.280 4.470 -0.006 0.000 0.222 340 S C 1.759 176.307 174.600 -0.088 0.000 1.031 340 S CA 1.619 59.831 58.200 0.020 0.000 0.993 340 S CB -0.329 62.907 63.200 0.060 0.000 0.859 340 S HN 0.647 nan 8.310 nan 0.000 0.453 341 E N 0.058 120.187 120.200 -0.119 0.000 2.409 341 E HA -0.064 4.283 4.350 -0.006 0.000 0.198 341 E C 1.923 178.392 176.600 -0.218 0.000 1.024 341 E CA 0.663 56.985 56.400 -0.130 0.000 0.861 341 E CB 0.081 29.718 29.700 -0.106 0.000 0.788 341 E HN 0.376 nan 8.360 nan 0.000 0.521 342 K N -0.771 119.403 120.400 -0.378 0.000 2.202 342 K HA 0.017 4.333 4.320 -0.006 0.000 0.201 342 K C 0.666 176.841 176.600 -0.707 0.000 1.051 342 K CA 0.638 56.538 56.287 -0.644 0.000 0.977 342 K CB 0.423 32.336 32.500 -0.979 0.000 0.792 342 K HN 0.057 nan 8.250 nan 0.000 0.469 343 Y N -0.648 119.480 120.300 -0.288 0.000 2.453 343 Y HA 0.435 4.981 4.550 -0.007 0.000 0.247 343 Y C 0.227 176.037 175.900 -0.151 0.000 1.124 343 Y CA -0.921 57.014 58.100 -0.275 0.000 1.243 343 Y CB 0.223 38.376 38.460 -0.513 0.000 1.213 343 Y HN -0.114 nan 8.280 nan 0.000 0.523 344 A N 1.612 124.433 122.820 0.001 0.000 2.483 344 A HA 0.172 4.488 4.320 -0.006 0.000 0.238 344 A C -1.320 176.270 177.584 0.010 0.000 1.070 344 A CA -0.812 51.236 52.037 0.019 0.000 0.770 344 A CB -0.016 18.992 19.000 0.013 0.000 1.008 344 A HN 0.120 nan 8.150 nan 0.000 0.497 345 P HA -0.058 nan 4.420 nan 0.000 0.218 345 P C -0.117 177.182 177.300 -0.001 0.000 1.148 345 P CA 0.888 63.992 63.100 0.008 0.000 0.822 345 P CB 0.066 31.770 31.700 0.007 0.000 0.784 346 L N 0.168 121.390 121.223 -0.001 0.000 2.277 346 L HA 0.201 4.538 4.340 -0.006 0.000 0.284 346 L C 1.143 178.004 176.870 -0.016 0.000 1.028 346 L CA -0.128 54.709 54.840 -0.006 0.000 0.835 346 L CB 0.883 42.944 42.059 0.002 0.000 1.215 346 L HN -0.247 nan 8.230 nan 0.000 0.425 347 K N 1.998 122.382 120.400 -0.027 0.000 2.589 347 K HA 0.012 4.328 4.320 -0.006 0.000 0.192 347 K C 0.464 177.042 176.600 -0.036 0.000 1.029 347 K CA 0.046 56.307 56.287 -0.044 0.000 1.031 347 K CB 0.027 32.496 32.500 -0.052 0.000 0.821 347 K HN 0.516 nan 8.250 nan 0.000 0.502 348 K N 1.066 121.454 120.400 -0.020 0.000 2.159 348 K HA 0.013 4.329 4.320 -0.006 0.000 0.242 348 K C 0.459 177.051 176.600 -0.012 0.000 1.043 348 K CA 0.194 56.474 56.287 -0.012 0.000 0.856 348 K CB 0.386 32.885 32.500 -0.001 0.000 1.072 348 K HN -0.146 nan 8.250 nan 0.000 0.514 349 K N 1.334 121.731 120.400 -0.005 0.000 2.244 349 K HA 0.212 4.529 4.320 -0.006 0.000 0.260 349 K C -1.128 175.483 176.600 0.017 0.000 0.951 349 K CA -0.766 55.519 56.287 -0.002 0.000 0.826 349 K CB 0.921 33.416 32.500 -0.009 0.000 1.108 349 K HN 0.292 nan 8.250 nan 0.000 0.433 350 L N 5.555 126.796 121.223 0.031 0.000 2.367 350 L HA 0.286 4.623 4.340 -0.006 0.000 0.275 350 L C -1.012 175.896 176.870 0.063 0.000 1.129 350 L CA 0.213 55.091 54.840 0.063 0.000 0.839 350 L CB 0.445 42.562 42.059 0.097 0.000 1.133 350 L HN 0.587 nan 8.230 nan 0.000 0.453 351 L N 3.628 124.901 121.223 0.082 0.000 2.330 351 L HA 0.412 4.749 4.340 -0.006 0.000 0.271 351 L C 1.401 178.354 176.870 0.138 0.000 1.013 351 L CA -0.309 54.575 54.840 0.075 0.000 0.816 351 L CB 1.861 43.958 42.059 0.064 0.000 1.287 351 L HN 0.807 nan 8.230 nan 0.000 0.435 352 S N -1.280 114.474 115.700 0.090 0.000 2.419 352 S HA -0.182 4.284 4.470 -0.006 0.000 0.235 352 S C 1.578 176.315 174.600 0.229 0.000 1.019 352 S CA 1.562 59.861 58.200 0.165 0.000 0.982 352 S CB -0.618 62.608 63.200 0.045 0.000 0.789 352 S HN 0.894 nan 8.310 nan 0.000 0.490 353 T N -1.067 113.573 114.554 0.143 0.000 3.023 353 T HA 0.021 4.368 4.350 -0.006 0.000 0.266 353 T C 1.266 176.024 174.700 0.096 0.000 1.093 353 T CA 0.828 62.993 62.100 0.109 0.000 1.129 353 T CB -0.441 68.474 68.868 0.078 0.000 0.899 353 T HN 0.253 nan 8.240 nan 0.000 0.491 354 D N 1.657 122.121 120.400 0.106 0.000 2.092 354 D HA -0.069 4.568 4.640 -0.006 0.000 0.193 354 D C 2.286 178.631 176.300 0.075 0.000 0.994 354 D CA 0.934 54.984 54.000 0.083 0.000 0.828 354 D CB -0.532 40.320 40.800 0.086 0.000 0.963 354 D HN 0.298 nan 8.370 nan 0.000 0.450 355 V N 1.163 121.137 119.914 0.100 0.000 2.427 355 V HA -0.147 3.969 4.120 -0.006 0.000 0.248 355 V C 2.549 178.663 176.094 0.034 0.000 1.051 355 V CA 1.912 64.216 62.300 0.006 0.000 1.048 355 V CB -0.997 30.709 31.823 -0.196 0.000 0.666 355 V HN 0.238 nan 8.190 nan 0.000 0.456 356 G N 0.655 109.510 108.800 0.092 0.000 2.491 356 G HA2 -0.334 3.622 3.960 -0.006 0.000 0.218 356 G HA3 -0.334 3.622 3.960 -0.006 0.000 0.218 356 G C 1.856 176.786 174.900 0.051 0.000 1.180 356 G CA 1.632 46.775 45.100 0.072 0.000 0.774 356 G HN 0.651 nan 8.290 nan 0.000 0.562 357 S N 0.153 115.886 115.700 0.055 0.000 2.387 357 S HA -0.047 4.420 4.470 -0.006 0.000 0.226 357 S C 2.287 176.945 174.600 0.097 0.000 1.026 357 S CA 1.259 59.495 58.200 0.060 0.000 0.972 357 S CB -0.377 62.849 63.200 0.043 0.000 0.814 357 S HN 0.140 nan 8.310 nan 0.000 0.477 358 V N 2.689 122.654 119.914 0.086 0.000 2.343 358 V HA -0.126 3.990 4.120 -0.006 0.000 0.247 358 V C 3.109 179.292 176.094 0.147 0.000 1.051 358 V CA 1.619 64.002 62.300 0.139 0.000 1.036 358 V CB -1.570 30.301 31.823 0.079 0.000 0.654 358 V HN 0.646 nan 8.190 nan 0.000 0.451 359 A N -0.411 122.446 122.820 0.062 0.000 1.877 359 A HA -0.247 4.069 4.320 -0.006 0.000 0.216 359 A C 2.577 180.175 177.584 0.022 0.000 1.186 359 A CA 2.275 54.325 52.037 0.021 0.000 0.620 359 A CB -0.890 18.107 19.000 -0.006 0.000 0.822 359 A HN 0.483 nan 8.150 nan 0.000 0.443 360 S N -1.361 114.366 115.700 0.045 0.000 2.370 360 S HA -0.193 4.273 4.470 -0.006 0.000 0.226 360 S C 1.792 176.426 174.600 0.057 0.000 1.033 360 S CA 1.798 60.018 58.200 0.034 0.000 1.011 360 S CB -0.568 62.657 63.200 0.041 0.000 0.852 360 S HN 0.647 nan 8.310 nan 0.000 0.457 361 F N 2.101 122.042 119.950 -0.016 0.000 2.102 361 F HA 0.010 4.537 4.527 0.000 0.000 0.298 361 F C 1.821 177.613 175.800 -0.013 0.000 1.105 361 F CA 1.558 59.550 58.000 -0.012 0.000 1.239 361 F CB -0.593 38.402 39.000 -0.008 0.000 0.991 361 F HN 0.194 nan 8.300 nan 0.000 0.474 362 L N 0.087 121.128 121.223 -0.303 0.000 2.191 362 L HA -0.209 4.128 4.340 -0.006 0.000 0.212 362 L C 2.177 178.887 176.870 -0.266 0.000 1.103 362 L CA 0.976 55.598 54.840 -0.364 0.000 0.769 362 L CB -0.613 41.375 42.059 -0.119 0.000 0.908 362 L HN 0.276 nan 8.230 nan 0.000 0.438 363 L N -1.045 120.076 121.223 -0.171 0.000 2.554 363 L HA 0.030 4.366 4.340 -0.006 0.000 0.226 363 L C 1.420 178.218 176.870 -0.120 0.000 1.137 363 L CA -0.218 54.550 54.840 -0.119 0.000 0.863 363 L CB -0.215 41.800 42.059 -0.074 0.000 0.985 363 L HN 0.273 nan 8.230 nan 0.000 0.451 364 S N -1.472 114.126 115.700 -0.170 0.000 2.758 364 S HA 0.246 4.712 4.470 -0.006 0.000 0.292 364 S C 0.765 175.282 174.600 -0.138 0.000 1.131 364 S CA -0.758 57.370 58.200 -0.120 0.000 0.997 364 S CB 1.414 64.573 63.200 -0.069 0.000 1.111 364 S HN -0.001 nan 8.310 nan 0.000 0.552 365 K N 0.149 120.504 120.400 -0.076 0.000 2.504 365 K HA 0.061 4.377 4.320 -0.006 0.000 0.195 365 K C 1.165 177.730 176.600 -0.059 0.000 1.036 365 K CA 0.489 56.740 56.287 -0.059 0.000 0.984 365 K CB -0.010 32.476 32.500 -0.023 0.000 0.788 365 K HN 0.512 nan 8.250 nan 0.000 0.488 366 E N -0.117 120.041 120.200 -0.070 0.000 2.427 366 E HA -0.053 4.293 4.350 -0.006 0.000 0.196 366 E C 0.810 177.387 176.600 -0.038 0.000 1.028 366 E CA 0.712 57.130 56.400 0.031 0.000 0.864 366 E CB 0.392 30.225 29.700 0.222 0.000 0.813 366 E HN 0.203 nan 8.360 nan 0.000 0.514 367 S N -0.266 115.238 115.700 -0.327 0.000 2.711 367 S HA 0.076 4.542 4.470 -0.006 0.000 0.247 367 S C 1.226 175.720 174.600 -0.177 0.000 1.079 367 S CA -0.024 57.961 58.200 -0.358 0.000 1.050 367 S CB 0.191 62.854 63.200 -0.895 0.000 0.885 367 S HN 0.073 nan 8.310 nan 0.000 0.498 368 S N 0.763 116.402 115.700 -0.102 0.000 2.595 368 S HA 0.217 4.683 4.470 -0.006 0.000 0.235 368 S C 1.213 175.791 174.600 -0.037 0.000 0.974 368 S CA 0.284 58.445 58.200 -0.065 0.000 0.942 368 S CB -0.240 62.936 63.200 -0.040 0.000 0.766 368 S HN 0.798 nan 8.310 nan 0.000 0.536 369 A N 0.157 122.962 122.820 -0.025 0.000 2.545 369 A HA 0.615 4.931 4.320 -0.006 0.000 0.263 369 A C 0.117 177.700 177.584 -0.001 0.000 1.202 369 A CA -0.263 51.770 52.037 -0.006 0.000 0.959 369 A CB 0.667 19.673 19.000 0.010 0.000 1.124 369 A HN 0.375 nan 8.150 nan 0.000 0.543 370 V N 0.794 120.698 119.914 -0.016 0.000 2.328 370 V HA 0.613 4.730 4.120 -0.006 0.000 0.278 370 V C -0.090 175.990 176.094 -0.024 0.000 1.021 370 V CA -0.059 62.237 62.300 -0.007 0.000 0.838 370 V CB 1.037 32.863 31.823 0.006 0.000 0.999 370 V HN 0.292 nan 8.190 nan 0.000 0.447 371 T N 2.891 117.440 114.554 -0.010 0.000 2.933 371 T HA 0.620 4.967 4.350 -0.006 0.000 0.305 371 T C 0.523 175.222 174.700 -0.002 0.000 1.092 371 T CA 0.667 62.759 62.100 -0.012 0.000 1.008 371 T CB 1.463 70.326 68.868 -0.009 0.000 1.102 371 T HN 1.430 nan 8.240 nan 0.000 0.469 372 G N 2.696 111.493 108.800 -0.006 0.000 2.141 372 G HA2 -0.151 3.806 3.960 -0.006 0.000 0.231 372 G HA3 -0.151 3.806 3.960 -0.006 0.000 0.231 372 G C -0.127 174.769 174.900 -0.008 0.000 0.984 372 G CA -0.100 44.999 45.100 -0.001 0.000 0.660 372 G HN 0.712 nan 8.290 nan 0.000 0.525 373 Q N 0.308 120.100 119.800 -0.013 0.000 2.226 373 Q HA 0.601 4.938 4.340 -0.006 0.000 0.256 373 Q C -0.277 175.699 176.000 -0.039 0.000 0.962 373 Q CA -0.175 55.622 55.803 -0.011 0.000 0.887 373 Q CB 1.501 30.243 28.738 0.008 0.000 1.282 373 Q HN 0.158 nan 8.270 nan 0.000 0.449 374 T N 2.711 117.236 114.554 -0.048 0.000 2.832 374 T HA 0.380 4.727 4.350 -0.006 0.000 0.313 374 T C 0.127 174.745 174.700 -0.138 0.000 1.035 374 T CA -0.422 61.595 62.100 -0.138 0.000 0.950 374 T CB 0.056 68.820 68.868 -0.174 0.000 0.984 374 T HN 0.229 nan 8.240 nan 0.000 0.486 375 I N 3.980 124.471 120.570 -0.132 0.000 2.304 375 I HA 0.260 4.426 4.170 -0.006 0.000 0.291 375 I C -0.071 175.978 176.117 -0.115 0.000 1.018 375 I CA -1.133 60.141 61.300 -0.043 0.000 1.260 375 I CB 0.270 38.281 38.000 0.018 0.000 1.390 375 I HN 0.575 nan 8.210 nan 0.000 0.475 376 Y N 5.232 125.530 120.300 -0.004 0.000 2.402 376 Y HA 0.239 4.785 4.550 -0.007 0.000 0.333 376 Y C 0.604 176.502 175.900 -0.003 0.000 1.076 376 Y CA -0.040 58.055 58.100 -0.008 0.000 1.299 376 Y CB 0.960 39.413 38.460 -0.011 0.000 1.197 376 Y HN 0.243 nan 8.280 nan 0.000 0.517 377 V N 4.166 124.139 119.914 0.098 0.000 2.313 377 V HA 0.201 4.317 4.120 -0.006 0.000 0.262 377 V C -0.705 175.443 176.094 0.090 0.000 1.011 377 V CA -0.616 61.724 62.300 0.067 0.000 0.858 377 V CB 0.524 32.351 31.823 0.005 0.000 1.104 377 V HN 0.885 nan 8.190 nan 0.000 0.456 378 D N 0.967 121.438 120.400 0.119 0.000 2.740 378 D HA 0.078 4.715 4.640 -0.006 0.000 0.305 378 D C 0.399 176.755 176.300 0.093 0.000 1.583 378 D CA -0.562 53.514 54.000 0.128 0.000 0.790 378 D CB -0.259 40.645 40.800 0.174 0.000 1.187 378 D HN 0.220 nan 8.370 nan 0.000 0.447 379 N N 1.013 119.755 118.700 0.070 0.000 2.725 379 N HA -0.154 4.583 4.740 -0.006 0.000 0.249 379 N C 1.201 176.733 175.510 0.037 0.000 1.103 379 N CA 1.470 54.547 53.050 0.046 0.000 0.707 379 N CB -1.503 37.006 38.487 0.037 0.000 1.043 379 N HN 0.788 nan 8.380 nan 0.000 0.553 380 G N -0.886 107.938 108.800 0.041 0.000 2.153 380 G HA2 -0.363 3.594 3.960 -0.006 0.000 0.252 380 G HA3 -0.363 3.594 3.960 -0.006 0.000 0.252 380 G C 0.881 175.784 174.900 0.006 0.000 0.994 380 G CA 0.608 45.718 45.100 0.016 0.000 0.698 380 G HN 0.498 nan 8.290 nan 0.000 0.521 381 L N 1.414 122.656 121.223 0.031 0.000 2.201 381 L HA 0.049 4.386 4.340 -0.006 0.000 0.212 381 L C 2.409 179.277 176.870 -0.004 0.000 1.105 381 L CA 2.709 57.575 54.840 0.044 0.000 0.775 381 L CB -0.568 41.548 42.059 0.095 0.000 0.913 381 L HN 0.634 nan 8.230 nan 0.000 0.440 382 N N 0.329 118.980 118.700 -0.081 0.000 2.289 382 N HA -0.240 4.496 4.740 -0.006 0.000 0.184 382 N C 1.885 177.279 175.510 -0.193 0.000 1.016 382 N CA 1.698 54.615 53.050 -0.222 0.000 0.872 382 N CB -0.870 37.264 38.487 -0.588 0.000 0.973 382 N HN 0.666 nan 8.380 nan 0.000 0.433 383 I N -3.050 117.444 120.570 -0.127 0.000 2.830 383 I HA 0.066 4.233 4.170 -0.006 0.000 0.263 383 I C 0.198 176.299 176.117 -0.026 0.000 1.230 383 I CA 0.144 61.394 61.300 -0.084 0.000 1.480 383 I CB -0.177 37.791 38.000 -0.054 0.000 1.095 383 I HN 0.015 nan 8.210 nan 0.000 0.455 384 M N 0.647 120.245 119.600 -0.005 0.000 2.233 384 M HA 0.114 4.590 4.480 -0.006 0.000 0.350 384 M C 0.646 176.988 176.300 0.070 0.000 1.176 384 M CA -0.111 55.219 55.300 0.049 0.000 1.150 384 M CB 0.598 33.234 32.600 0.059 0.000 1.530 384 M HN 0.182 nan 8.290 nan 0.000 0.459 385 F N 1.245 121.179 119.950 -0.027 0.000 2.187 385 F HA 0.230 4.753 4.527 -0.006 0.000 0.295 385 F C 1.073 176.862 175.800 -0.018 0.000 1.091 385 F CA 1.549 59.533 58.000 -0.026 0.000 1.308 385 F CB 0.479 39.462 39.000 -0.028 0.000 1.030 385 F HN 0.617 nan 8.300 nan 0.000 0.487 386 G N -1.162 107.790 108.800 0.253 0.000 2.427 386 G HA2 0.334 4.290 3.960 -0.006 0.000 0.306 386 G HA3 0.334 4.290 3.960 -0.006 0.000 0.306 386 G C -2.973 171.900 174.900 -0.045 0.000 1.280 386 G CA -0.934 44.246 45.100 0.133 0.000 0.837 386 G HN -0.187 nan 8.290 nan 0.000 0.482 387 P HA 0.198 nan 4.420 nan 0.000 0.267 387 P C -0.310 176.797 177.300 -0.321 0.000 1.205 387 P CA -0.036 62.573 63.100 -0.817 0.000 0.765 387 P CB 0.647 31.772 31.700 -0.959 0.000 0.828 388 D N 0.976 121.278 120.400 -0.163 0.000 2.395 388 D HA -0.011 4.625 4.640 -0.006 0.000 0.226 388 D C -0.214 176.102 176.300 0.027 0.000 1.146 388 D CA -0.178 53.813 54.000 -0.015 0.000 0.830 388 D CB -0.224 40.599 40.800 0.038 0.000 0.958 388 D HN 0.313 nan 8.370 nan 0.000 0.501 389 D N 0.000 120.422 120.400 0.036 0.000 6.856 389 D HA 0.000 4.636 4.640 -0.006 0.000 0.175 389 D CA 0.000 54.038 54.000 0.063 0.000 0.868 389 D CB 0.000 40.878 40.800 0.131 0.000 0.688 389 D HN 0.000 nan 8.370 nan 0.000 0.683