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 1mdq_1_A DATA FIRST_RESID 1 DATA SEQUENCE KIEEGKLVIW INGDKGYNGL AEVGKKFEKD TGIKVTVEHP DKLEEKFPQV DATA SEQUENCE AATGDGPDII FWAHDRFGGY AQSGLLAEIT PDKAFQDKLY PFTWDAVRYN DATA SEQUENCE GKLIAYPIAV EALSLIYNKD LLPNPPKTWE EIPALDKELK AKGKSALMFN DATA SEQUENCE LQEPYFTWPL IAADGGYAFK YENGKYDIKD VGVDNAGAKA GLTFLVDLIK DATA SEQUENCE NKHMNADTDY SIAEAAFNKG ETAMTINGPW AWSNIDTSKV NYGVTVLPTF DATA SEQUENCE KGQPSKPFVG VLSAGINAAS PNKELAKEFL ENYLLTDEGL EAVNKDKPLG DATA SEQUENCE GSVALKSYEE ELAKDPRIAA TMENAQKGEI MPNIPQMSAF WYAVRTAVIN DATA SEQUENCE AASGRQTVDE ALKDAQTRIT K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.559 176.600 -0.069 0.000 0.988 1 K CA 0.000 56.249 56.287 -0.063 0.000 0.838 1 K CB 0.000 32.469 32.500 -0.052 0.000 1.064 2 I N -2.104 118.437 120.570 -0.049 0.000 3.079 2 I HA 0.780 4.951 4.170 0.001 0.000 0.327 2 I C 0.754 176.857 176.117 -0.024 0.000 1.558 2 I CA 1.227 62.502 61.300 -0.042 0.000 0.948 2 I CB 0.181 38.153 38.000 -0.047 0.000 1.213 2 I HN 0.942 nan 8.210 nan 0.000 0.460 3 E N -0.709 119.482 120.200 -0.015 0.000 2.441 3 E HA 0.766 5.117 4.350 0.001 0.000 0.207 3 E C 1.018 177.616 176.600 -0.004 0.000 0.803 3 E CA 2.058 58.454 56.400 -0.007 0.000 1.240 3 E CB 0.084 29.784 29.700 -0.001 0.000 1.233 3 E HN 2.962 nan 8.360 nan 0.000 0.590 4 E N -2.396 117.803 120.200 -0.001 0.000 7.817 4 E HA 0.373 4.724 4.350 0.001 0.000 0.463 4 E C 1.491 178.097 176.600 0.010 0.000 0.621 4 E CA 0.888 57.291 56.400 0.005 0.000 1.169 4 E CB -2.231 27.470 29.700 0.001 0.000 0.974 4 E HN 1.996 nan 8.360 nan 0.000 0.262 5 G N 0.845 109.656 108.800 0.019 0.000 2.220 5 G HA2 -0.206 3.755 3.960 0.001 0.000 0.269 5 G HA3 -0.206 3.755 3.960 0.001 0.000 0.269 5 G C 0.496 175.412 174.900 0.027 0.000 0.977 5 G CA 1.906 47.018 45.100 0.020 0.000 0.634 5 G HN 2.126 nan 8.290 nan 0.000 0.539 6 K N -1.326 119.092 120.400 0.030 0.000 2.444 6 K HA 0.860 5.181 4.320 0.001 0.000 0.252 6 K C -1.626 174.997 176.600 0.039 0.000 0.993 6 K CA -1.419 54.889 56.287 0.034 0.000 0.847 6 K CB 2.028 34.541 32.500 0.021 0.000 1.340 6 K HN 0.234 nan 8.250 nan 0.000 0.446 7 L N 2.058 123.302 121.223 0.035 0.000 2.372 7 L HA 0.375 4.716 4.340 0.001 0.000 0.274 7 L C -1.397 175.481 176.870 0.012 0.000 0.988 7 L CA -0.593 54.256 54.840 0.015 0.000 0.833 7 L CB 2.002 44.053 42.059 -0.014 0.000 1.236 7 L HN 0.579 nan 8.230 nan 0.000 0.410 8 V N 5.721 125.646 119.914 0.019 0.000 2.427 8 V HA 0.538 4.659 4.120 0.001 0.000 0.286 8 V C 0.147 176.289 176.094 0.081 0.000 1.034 8 V CA -0.441 61.891 62.300 0.052 0.000 0.893 8 V CB 1.607 33.446 31.823 0.026 0.000 0.982 8 V HN 0.507 nan 8.190 nan 0.000 0.452 9 I N 3.295 123.979 120.570 0.189 0.000 2.608 9 I HA 0.468 4.639 4.170 0.001 0.000 0.295 9 I C -1.346 175.063 176.117 0.486 0.000 1.049 9 I CA -0.493 60.976 61.300 0.283 0.000 1.063 9 I CB 2.494 40.650 38.000 0.259 0.000 1.248 9 I HN 0.524 nan 8.210 nan 0.000 0.424 10 W N 6.804 128.199 121.300 0.158 0.000 2.600 10 W HA 0.693 5.355 4.660 0.002 0.000 0.325 10 W C -0.572 176.046 176.519 0.165 0.000 1.034 10 W CA -0.885 56.535 57.345 0.125 0.000 1.226 10 W CB 1.557 31.089 29.460 0.119 0.000 1.379 10 W HN 0.220 nan 8.180 nan 0.000 0.466 11 I N 2.720 123.425 120.570 0.225 0.000 2.969 11 I HA 0.405 4.576 4.170 0.001 0.000 0.307 11 I C -0.357 175.799 176.117 0.065 0.000 1.149 11 I CA -0.805 60.558 61.300 0.105 0.000 1.008 11 I CB 1.871 39.776 38.000 -0.158 0.000 1.232 11 I HN 0.334 nan 8.210 nan 0.000 0.435 12 N N 2.950 121.673 118.700 0.038 0.000 2.503 12 N HA 0.135 4.875 4.740 0.001 0.000 0.267 12 N C 0.906 176.353 175.510 -0.106 0.000 1.214 12 N CA 0.663 53.708 53.050 -0.009 0.000 0.959 12 N CB 1.723 40.152 38.487 -0.097 0.000 1.142 12 N HN 0.904 nan 8.380 nan 0.000 0.455 13 G N 1.282 110.012 108.800 -0.117 0.000 2.462 13 G HA2 -0.280 3.681 3.960 0.001 0.000 0.220 13 G HA3 -0.280 3.681 3.960 0.001 0.000 0.220 13 G C 0.865 175.756 174.900 -0.015 0.000 1.121 13 G CA 1.012 46.025 45.100 -0.145 0.000 0.758 13 G HN 0.841 nan 8.290 nan 0.000 0.559 14 D N -0.194 120.108 120.400 -0.164 0.000 2.363 14 D HA 0.033 4.674 4.640 0.001 0.000 0.226 14 D C 0.855 177.079 176.300 -0.127 0.000 1.020 14 D CA 0.367 54.251 54.000 -0.194 0.000 0.892 14 D CB 0.122 40.618 40.800 -0.507 0.000 0.900 14 D HN 0.070 nan 8.370 nan 0.000 0.531 15 K N 0.103 120.447 120.400 -0.094 0.000 2.168 15 K HA 0.498 4.819 4.320 0.001 0.000 0.239 15 K C 1.009 177.585 176.600 -0.040 0.000 0.999 15 K CA -0.760 55.485 56.287 -0.069 0.000 0.900 15 K CB 0.756 33.180 32.500 -0.128 0.000 1.111 15 K HN 0.001 nan 8.250 nan 0.000 0.452 16 G N 1.753 110.506 108.800 -0.079 0.000 3.180 16 G HA2 -0.058 3.903 3.960 0.001 0.000 0.246 16 G HA3 -0.058 3.903 3.960 0.001 0.000 0.246 16 G C 0.813 175.624 174.900 -0.148 0.000 0.939 16 G CA 0.023 45.039 45.100 -0.139 0.000 1.920 16 G HN 0.637 nan 8.290 nan 0.000 0.612 17 Y N -1.307 118.895 120.300 -0.163 0.000 2.403 17 Y HA -0.081 4.470 4.550 0.002 0.000 0.291 17 Y C 2.031 177.872 175.900 -0.099 0.000 1.143 17 Y CA 1.096 59.099 58.100 -0.162 0.000 1.257 17 Y CB -0.509 37.821 38.460 -0.216 0.000 0.984 17 Y HN 0.347 nan 8.280 nan 0.000 0.550 18 N N 0.557 119.059 118.700 -0.331 0.000 2.173 18 N HA -0.017 4.724 4.740 0.001 0.000 0.184 18 N C 2.224 177.686 175.510 -0.080 0.000 1.025 18 N CA 0.850 53.793 53.050 -0.178 0.000 0.852 18 N CB -0.474 37.860 38.487 -0.255 0.000 0.998 18 N HN 0.502 nan 8.380 nan 0.000 0.427 19 G N 1.171 109.914 108.800 -0.095 0.000 2.432 19 G HA2 -0.201 3.760 3.960 0.001 0.000 0.219 19 G HA3 -0.201 3.760 3.960 0.001 0.000 0.219 19 G C 1.364 176.264 174.900 -0.000 0.000 1.135 19 G CA 0.253 45.330 45.100 -0.038 0.000 0.767 19 G HN 0.182 nan 8.290 nan 0.000 0.550 20 L N 0.334 121.556 121.223 -0.003 0.000 2.141 20 L HA 0.030 4.371 4.340 0.001 0.000 0.209 20 L C 3.152 180.077 176.870 0.091 0.000 1.094 20 L CA 1.207 56.072 54.840 0.043 0.000 0.763 20 L CB -0.278 41.763 42.059 -0.031 0.000 0.908 20 L HN 0.347 nan 8.230 nan 0.000 0.437 21 A N -0.561 122.298 122.820 0.064 0.000 1.929 21 A HA -0.205 4.116 4.320 0.001 0.000 0.216 21 A C 2.026 179.643 177.584 0.055 0.000 1.176 21 A CA 1.190 53.265 52.037 0.062 0.000 0.628 21 A CB -0.333 18.708 19.000 0.067 0.000 0.816 21 A HN 0.447 nan 8.150 nan 0.000 0.444 22 E N -0.311 119.918 120.200 0.048 0.000 2.085 22 E HA -0.148 4.203 4.350 0.001 0.000 0.194 22 E C 1.910 178.553 176.600 0.071 0.000 0.994 22 E CA 1.499 57.925 56.400 0.042 0.000 0.801 22 E CB -0.180 29.536 29.700 0.026 0.000 0.743 22 E HN 0.430 nan 8.360 nan 0.000 0.453 23 V N 0.314 120.304 119.914 0.127 0.000 2.548 23 V HA -0.128 3.993 4.120 0.001 0.000 0.249 23 V C 2.259 178.523 176.094 0.284 0.000 1.055 23 V CA 1.647 64.086 62.300 0.232 0.000 1.065 23 V CB -0.765 31.245 31.823 0.312 0.000 0.681 23 V HN 0.371 nan 8.190 nan 0.000 0.462 24 G N 0.296 109.188 108.800 0.153 0.000 2.459 24 G HA2 -0.269 3.692 3.960 0.001 0.000 0.217 24 G HA3 -0.269 3.692 3.960 0.001 0.000 0.217 24 G C 1.651 176.580 174.900 0.049 0.000 1.183 24 G CA 1.056 46.139 45.100 -0.028 0.000 0.776 24 G HN 0.458 nan 8.290 nan 0.000 0.552 25 K N 0.285 120.709 120.400 0.041 0.000 2.009 25 K HA -0.097 4.224 4.320 0.001 0.000 0.210 25 K C 2.483 179.084 176.600 0.001 0.000 1.049 25 K CA 1.469 57.766 56.287 0.016 0.000 0.929 25 K CB -0.199 32.306 32.500 0.009 0.000 0.714 25 K HN 0.261 nan 8.250 nan 0.000 0.440 26 K N 0.435 120.839 120.400 0.007 0.000 2.103 26 K HA -0.206 4.114 4.320 0.001 0.000 0.207 26 K C 2.064 178.602 176.600 -0.104 0.000 1.048 26 K CA 1.344 57.591 56.287 -0.066 0.000 0.930 26 K CB -0.177 32.267 32.500 -0.093 0.000 0.716 26 K HN 0.055 nan 8.250 nan 0.000 0.444 27 F N 2.315 122.175 119.950 -0.150 0.000 2.075 27 F HA -0.178 4.349 4.527 0.001 0.000 0.297 27 F C 2.321 178.077 175.800 -0.073 0.000 1.113 27 F CA 2.062 60.002 58.000 -0.099 0.000 1.218 27 F CB -0.437 38.571 39.000 0.013 0.000 0.984 27 F HN 0.158 nan 8.300 nan 0.000 0.472 28 E N 0.211 120.331 120.200 -0.134 0.000 2.160 28 E HA -0.264 4.087 4.350 0.001 0.000 0.195 28 E C 2.279 178.780 176.600 -0.166 0.000 0.991 28 E CA 1.182 57.478 56.400 -0.174 0.000 0.810 28 E CB -0.159 29.505 29.700 -0.060 0.000 0.742 28 E HN 0.452 nan 8.360 nan 0.000 0.466 29 K N 0.384 120.704 120.400 -0.135 0.000 1.967 29 K HA -0.159 4.162 4.320 0.001 0.000 0.212 29 K C 1.752 178.270 176.600 -0.137 0.000 1.044 29 K CA 1.838 58.058 56.287 -0.111 0.000 0.942 29 K CB -0.095 32.351 32.500 -0.090 0.000 0.726 29 K HN -0.006 nan 8.250 nan 0.000 0.440 30 D N -0.421 119.876 120.400 -0.171 0.000 2.190 30 D HA -0.124 4.516 4.640 0.001 0.000 0.200 30 D C 1.560 177.767 176.300 -0.156 0.000 0.992 30 D CA 1.409 55.322 54.000 -0.145 0.000 0.854 30 D CB 0.024 40.726 40.800 -0.162 0.000 0.936 30 D HN 0.279 nan 8.370 nan 0.000 0.462 31 T N -2.604 111.781 114.554 -0.282 0.000 3.111 31 T HA 0.374 4.724 4.350 0.001 0.000 0.236 31 T C 1.459 176.021 174.700 -0.229 0.000 0.984 31 T CA 0.901 62.810 62.100 -0.318 0.000 1.195 31 T CB 0.728 69.158 68.868 -0.730 0.000 0.929 31 T HN 0.219 nan 8.240 nan 0.000 0.431 32 G N 0.663 109.325 108.800 -0.231 0.000 2.227 32 G HA2 -0.093 3.868 3.960 0.001 0.000 0.168 32 G HA3 -0.093 3.868 3.960 0.001 0.000 0.168 32 G C -0.012 174.816 174.900 -0.119 0.000 1.006 32 G CA -0.588 44.430 45.100 -0.137 0.000 0.684 32 G HN 0.393 nan 8.290 nan 0.000 0.489 33 I N 1.394 121.861 120.570 -0.172 0.000 2.396 33 I HA 0.372 4.543 4.170 0.001 0.000 0.292 33 I C 0.632 176.733 176.117 -0.027 0.000 0.999 33 I CA -0.991 60.266 61.300 -0.072 0.000 1.310 33 I CB 1.499 39.492 38.000 -0.011 0.000 1.404 33 I HN 0.138 nan 8.210 nan 0.000 0.496 34 K N 6.154 126.554 120.400 -0.001 0.000 2.383 34 K HA 0.255 4.575 4.320 0.001 0.000 0.286 34 K C -1.125 175.490 176.600 0.024 0.000 1.051 34 K CA -0.011 56.281 56.287 0.008 0.000 0.974 34 K CB 0.372 32.875 32.500 0.006 0.000 0.968 34 K HN 0.374 nan 8.250 nan 0.000 0.475 35 V N 5.586 125.508 119.914 0.014 0.000 2.304 35 V HA 0.267 4.388 4.120 0.001 0.000 0.278 35 V C -0.416 175.674 176.094 -0.006 0.000 1.018 35 V CA -0.819 61.469 62.300 -0.021 0.000 0.814 35 V CB 1.079 32.834 31.823 -0.113 0.000 1.021 35 V HN 0.898 nan 8.190 nan 0.000 0.440 36 T N 3.943 118.510 114.554 0.022 0.000 2.882 36 T HA 0.630 4.980 4.350 0.001 0.000 0.287 36 T C -0.180 174.573 174.700 0.087 0.000 0.992 36 T CA -0.469 61.664 62.100 0.055 0.000 1.076 36 T CB 1.973 70.881 68.868 0.066 0.000 0.961 36 T HN 0.309 nan 8.240 nan 0.000 0.490 37 V N 3.111 123.086 119.914 0.103 0.000 2.443 37 V HA 0.407 4.528 4.120 0.001 0.000 0.293 37 V C -0.262 175.907 176.094 0.125 0.000 1.021 37 V CA -0.806 61.574 62.300 0.134 0.000 0.848 37 V CB 1.443 33.336 31.823 0.117 0.000 0.998 37 V HN 0.899 nan 8.190 nan 0.000 0.424 38 E N 2.636 122.911 120.200 0.124 0.000 2.316 38 E HA 0.754 5.105 4.350 0.001 0.000 0.258 38 E C -1.000 175.482 176.600 -0.196 0.000 0.952 38 E CA -0.914 55.425 56.400 -0.102 0.000 0.818 38 E CB 1.906 31.482 29.700 -0.206 0.000 1.260 38 E HN 0.998 nan 8.360 nan 0.000 0.416 39 H N -2.042 116.758 119.070 -0.450 0.000 2.696 39 H HA 0.309 4.866 4.556 0.001 0.000 0.221 39 H C -2.850 172.210 175.328 -0.447 0.000 1.399 39 H CA -1.950 53.822 56.048 -0.460 0.000 1.408 39 H CB -0.575 28.831 29.762 -0.594 0.000 1.853 39 H HN 0.191 nan 8.280 nan 0.000 0.546 40 P HA 0.038 nan 4.420 nan 0.000 0.270 40 P C -0.075 177.028 177.300 -0.328 0.000 1.227 40 P CA -0.003 62.761 63.100 -0.560 0.000 0.788 40 P CB 1.122 32.341 31.700 -0.802 0.000 0.926 41 D N 0.905 121.162 120.400 -0.238 0.000 2.329 41 D HA 0.048 4.689 4.640 0.001 0.000 0.246 41 D C 0.471 176.695 176.300 -0.127 0.000 1.111 41 D CA -0.335 53.583 54.000 -0.138 0.000 0.941 41 D CB 0.384 41.126 40.800 -0.098 0.000 1.169 41 D HN 0.316 nan 8.370 nan 0.000 0.441 42 K N 0.486 120.835 120.400 -0.084 0.000 3.071 42 K HA -0.210 4.111 4.320 0.001 0.000 0.262 42 K C 1.109 177.635 176.600 -0.123 0.000 0.977 42 K CA 0.020 56.249 56.287 -0.096 0.000 0.721 42 K CB -1.139 31.318 32.500 -0.072 0.000 1.293 42 K HN 0.539 nan 8.250 nan 0.000 0.475 43 L N 1.042 122.188 121.223 -0.130 0.000 2.081 43 L HA -0.227 4.113 4.340 0.001 0.000 0.212 43 L C 2.684 179.517 176.870 -0.062 0.000 1.080 43 L CA 2.283 57.080 54.840 -0.071 0.000 0.754 43 L CB -0.171 41.904 42.059 0.027 0.000 0.893 43 L HN 0.432 nan 8.230 nan 0.000 0.433 44 E N -0.094 119.847 120.200 -0.432 0.000 2.110 44 E HA -0.254 4.097 4.350 0.001 0.000 0.193 44 E C 1.510 178.053 176.600 -0.095 0.000 0.988 44 E CA 1.362 57.424 56.400 -0.563 0.000 0.804 44 E CB -0.353 28.548 29.700 -1.332 0.000 0.745 44 E HN 0.630 nan 8.360 nan 0.000 0.458 45 E N 1.177 121.325 120.200 -0.087 0.000 2.075 45 E HA 0.008 4.359 4.350 0.001 0.000 0.190 45 E C 2.137 178.767 176.600 0.049 0.000 0.969 45 E CA 0.409 56.808 56.400 -0.003 0.000 0.815 45 E CB -0.128 29.548 29.700 -0.039 0.000 0.776 45 E HN 0.279 nan 8.360 nan 0.000 0.457 46 K N 0.656 121.092 120.400 0.060 0.000 2.032 46 K HA -0.159 4.162 4.320 0.001 0.000 0.209 46 K C 2.033 178.751 176.600 0.195 0.000 1.048 46 K CA 1.278 57.635 56.287 0.116 0.000 0.927 46 K CB -0.381 32.194 32.500 0.126 0.000 0.712 46 K HN -0.009 nan 8.250 nan 0.000 0.441 47 F N 2.837 122.863 119.950 0.128 0.000 2.024 47 F HA -0.252 4.276 4.527 0.001 0.000 0.296 47 F C -1.157 174.537 175.800 -0.177 0.000 1.137 47 F CA 1.837 59.820 58.000 -0.029 0.000 1.200 47 F CB -1.258 37.619 39.000 -0.205 0.000 0.954 47 F HN 0.029 nan 8.300 nan 0.000 0.497 48 P HA -0.221 nan 4.420 nan 0.000 0.216 48 P C 1.467 178.577 177.300 -0.317 0.000 1.150 48 P CA 1.781 64.609 63.100 -0.452 0.000 0.837 48 P CB -0.362 31.326 31.700 -0.021 0.000 0.786 49 Q N -0.139 119.556 119.800 -0.175 0.000 2.096 49 Q HA -0.108 4.232 4.340 0.001 0.000 0.204 49 Q C 2.180 178.093 176.000 -0.145 0.000 0.982 49 Q CA 2.204 57.939 55.803 -0.113 0.000 0.850 49 Q CB -0.417 28.293 28.738 -0.046 0.000 0.901 49 Q HN 0.300 nan 8.270 nan 0.000 0.422 50 V N -3.627 116.170 119.914 -0.195 0.000 2.581 50 V HA 0.195 4.315 4.120 0.001 0.000 0.240 50 V C 2.213 178.113 176.094 -0.324 0.000 1.054 50 V CA 1.138 63.320 62.300 -0.196 0.000 1.076 50 V CB -1.157 30.606 31.823 -0.099 0.000 0.748 50 V HN 0.150 nan 8.190 nan 0.000 0.474 51 A N 1.057 123.525 122.820 -0.586 0.000 2.042 51 A HA -0.113 4.207 4.320 0.001 0.000 0.222 51 A C 2.412 179.747 177.584 -0.416 0.000 1.167 51 A CA 2.840 54.460 52.037 -0.696 0.000 0.649 51 A CB -1.024 17.078 19.000 -1.497 0.000 0.809 51 A HN 1.055 nan 8.150 nan 0.000 0.457 52 A N -0.438 122.176 122.820 -0.344 0.000 1.855 52 A HA -0.030 4.290 4.320 0.001 0.000 0.215 52 A C 2.177 179.669 177.584 -0.153 0.000 1.191 52 A CA 2.059 53.969 52.037 -0.211 0.000 0.613 52 A CB -1.392 17.508 19.000 -0.167 0.000 0.829 52 A HN 0.934 nan 8.150 nan 0.000 0.442 53 T N -2.635 111.833 114.554 -0.143 0.000 3.658 53 T HA 0.369 4.719 4.350 0.001 0.000 0.250 53 T C 1.181 175.819 174.700 -0.104 0.000 1.060 53 T CA 0.946 62.984 62.100 -0.103 0.000 0.962 53 T CB -1.024 67.794 68.868 -0.083 0.000 1.075 53 T HN 1.776 nan 8.240 nan 0.000 0.610 54 G N 1.483 110.210 108.800 -0.122 0.000 2.166 54 G HA2 -0.243 3.718 3.960 0.001 0.000 0.260 54 G HA3 -0.243 3.718 3.960 0.001 0.000 0.260 54 G C -0.313 174.513 174.900 -0.124 0.000 0.986 54 G CA 0.400 45.432 45.100 -0.113 0.000 0.683 54 G HN 0.971 nan 8.290 nan 0.000 0.527 55 D N -2.022 118.286 120.400 -0.153 0.000 2.566 55 D HA 0.862 5.502 4.640 0.001 0.000 0.254 55 D C 0.605 176.768 176.300 -0.228 0.000 1.090 55 D CA 0.080 53.988 54.000 -0.153 0.000 1.034 55 D CB 1.349 42.088 40.800 -0.102 0.000 1.434 55 D HN 1.467 nan 8.370 nan 0.000 0.509 56 G N -1.372 107.288 108.800 -0.233 0.000 2.302 56 G HA2 0.236 4.197 3.960 0.001 0.000 0.276 56 G HA3 0.236 4.197 3.960 0.001 0.000 0.276 56 G C -2.949 171.689 174.900 -0.437 0.000 1.316 56 G CA -0.593 44.264 45.100 -0.405 0.000 0.988 56 G HN 0.656 nan 8.290 nan 0.000 0.479 57 P HA 0.317 nan 4.420 nan 0.000 0.272 57 P C -0.204 176.941 177.300 -0.259 0.000 1.240 57 P CA 0.230 62.970 63.100 -0.600 0.000 0.791 57 P CB 1.123 32.191 31.700 -1.053 0.000 0.978 58 D N -0.106 120.213 120.400 -0.135 0.000 2.137 58 D HA 0.064 4.704 4.640 0.001 0.000 0.202 58 D C 0.455 176.733 176.300 -0.037 0.000 0.970 58 D CA 1.164 55.129 54.000 -0.058 0.000 0.837 58 D CB -0.015 40.775 40.800 -0.017 0.000 0.981 58 D HN 0.347 nan 8.370 nan 0.000 0.475 59 I N 0.714 121.284 120.570 0.001 0.000 2.474 59 I HA 0.352 4.523 4.170 0.001 0.000 0.294 59 I C -1.133 175.025 176.117 0.068 0.000 1.005 59 I CA -1.140 60.182 61.300 0.037 0.000 1.113 59 I CB 2.470 40.573 38.000 0.173 0.000 1.289 59 I HN -0.150 nan 8.210 nan 0.000 0.436 60 I N 6.109 126.653 120.570 -0.044 0.000 2.436 60 I HA 0.531 4.702 4.170 0.001 0.000 0.289 60 I C -1.591 174.639 176.117 0.188 0.000 1.010 60 I CA -0.699 60.603 61.300 0.003 0.000 1.098 60 I CB 1.146 38.802 38.000 -0.573 0.000 1.266 60 I HN 0.204 nan 8.210 nan 0.000 0.434 61 F N 7.562 127.661 119.950 0.249 0.000 2.467 61 F HA 0.647 5.175 4.527 0.002 0.000 0.336 61 F C -0.466 175.551 175.800 0.362 0.000 1.123 61 F CA -0.525 57.644 58.000 0.282 0.000 0.964 61 F CB 1.346 40.444 39.000 0.163 0.000 1.136 61 F HN 0.448 nan 8.300 nan 0.000 0.447 62 W N 1.606 123.027 121.300 0.202 0.000 3.057 62 W HA 0.639 5.300 4.660 0.001 0.000 0.328 62 W C -1.397 174.922 176.519 -0.332 0.000 1.232 62 W CA -1.286 56.016 57.345 -0.071 0.000 1.187 62 W CB 1.679 31.127 29.460 -0.020 0.000 1.417 62 W HN 0.669 nan 8.180 nan 0.000 0.569 63 A N 1.192 123.518 122.820 -0.824 0.000 2.425 63 A HA 0.116 4.437 4.320 0.001 0.000 0.242 63 A C 0.948 178.225 177.584 -0.511 0.000 1.077 63 A CA 0.915 52.647 52.037 -0.509 0.000 0.781 63 A CB -0.056 18.643 19.000 -0.501 0.000 1.020 63 A HN 0.836 nan 8.150 nan 0.000 0.494 64 H N 0.370 119.166 119.070 -0.457 0.000 2.518 64 H HA -0.152 4.405 4.556 0.001 0.000 0.292 64 H C 1.161 176.308 175.328 -0.301 0.000 1.068 64 H CA 1.423 57.181 56.048 -0.484 0.000 1.275 64 H CB -0.094 29.570 29.762 -0.163 0.000 1.375 64 H HN 0.741 nan 8.280 nan 0.000 0.563 65 D N 1.145 121.081 120.400 -0.774 0.000 2.265 65 D HA -0.193 4.448 4.640 0.001 0.000 0.208 65 D C 1.615 177.767 176.300 -0.248 0.000 0.977 65 D CA 0.722 54.440 54.000 -0.471 0.000 0.871 65 D CB -0.207 40.400 40.800 -0.322 0.000 0.925 65 D HN 0.428 nan 8.370 nan 0.000 0.485 66 R N -0.779 119.563 120.500 -0.263 0.000 2.254 66 R HA 0.073 4.414 4.340 0.001 0.000 0.195 66 R C 1.912 177.961 176.300 -0.418 0.000 0.957 66 R CA -0.133 55.739 56.100 -0.380 0.000 1.024 66 R CB -0.357 29.647 30.300 -0.492 0.000 0.952 66 R HN 0.200 nan 8.270 nan 0.000 0.484 67 F N 0.762 120.527 119.950 -0.308 0.000 2.161 67 F HA -0.042 4.485 4.527 0.001 0.000 0.300 67 F C 2.471 178.114 175.800 -0.263 0.000 1.089 67 F CA 1.145 59.041 58.000 -0.173 0.000 1.282 67 F CB -1.335 37.672 39.000 0.013 0.000 1.010 67 F HN 0.102 nan 8.300 nan 0.000 0.485 68 G N -0.331 108.367 108.800 -0.170 0.000 2.422 68 G HA2 -0.149 3.812 3.960 0.001 0.000 0.218 68 G HA3 -0.149 3.812 3.960 0.001 0.000 0.218 68 G C 2.059 176.605 174.900 -0.590 0.000 1.146 68 G CA 0.863 45.585 45.100 -0.631 0.000 0.769 68 G HN 0.504 nan 8.290 nan 0.000 0.547 69 G N 0.066 108.668 108.800 -0.330 0.000 2.433 69 G HA2 -0.198 3.763 3.960 0.001 0.000 0.216 69 G HA3 -0.198 3.763 3.960 0.001 0.000 0.216 69 G C 1.621 176.489 174.900 -0.053 0.000 1.186 69 G CA 1.075 46.053 45.100 -0.202 0.000 0.779 69 G HN 0.354 nan 8.290 nan 0.000 0.543 70 Y N 1.410 121.701 120.300 -0.014 0.000 2.097 70 Y HA -0.020 4.531 4.550 0.001 0.000 0.282 70 Y C 3.213 179.092 175.900 -0.035 0.000 1.152 70 Y CA 0.258 58.389 58.100 0.051 0.000 1.136 70 Y CB -1.296 37.261 38.460 0.161 0.000 0.975 70 Y HN 0.269 nan 8.280 nan 0.000 0.498 71 A N -0.077 122.758 122.820 0.026 0.000 1.917 71 A HA -0.327 3.993 4.320 0.001 0.000 0.219 71 A C 2.318 179.889 177.584 -0.022 0.000 1.182 71 A CA 2.141 54.147 52.037 -0.052 0.000 0.633 71 A CB -1.011 17.872 19.000 -0.194 0.000 0.819 71 A HN 0.576 nan 8.150 nan 0.000 0.448 72 Q N -0.161 119.576 119.800 -0.106 0.000 2.030 72 Q HA -0.149 4.191 4.340 0.001 0.000 0.204 72 Q C 1.785 177.813 176.000 0.048 0.000 0.986 72 Q CA 1.949 57.767 55.803 0.025 0.000 0.843 72 Q CB -0.156 28.582 28.738 0.000 0.000 0.904 72 Q HN 0.607 nan 8.270 nan 0.000 0.420 73 S N -0.635 115.088 115.700 0.039 0.000 2.660 73 S HA 0.132 4.603 4.470 0.001 0.000 0.223 73 S C 1.004 175.614 174.600 0.016 0.000 0.963 73 S CA 0.532 58.750 58.200 0.030 0.000 0.932 73 S CB 0.201 63.421 63.200 0.033 0.000 0.775 73 S HN 0.710 nan 8.310 nan 0.000 0.531 74 G N 1.672 110.490 108.800 0.030 0.000 2.153 74 G HA2 -0.282 3.678 3.960 0.001 0.000 0.252 74 G HA3 -0.282 3.678 3.960 0.001 0.000 0.252 74 G C 0.538 175.439 174.900 0.002 0.000 0.994 74 G CA 0.528 45.641 45.100 0.021 0.000 0.698 74 G HN 0.572 nan 8.290 nan 0.000 0.521 75 L N -1.141 120.087 121.223 0.009 0.000 2.478 75 L HA 0.343 4.684 4.340 0.001 0.000 0.223 75 L C 1.827 178.728 176.870 0.052 0.000 1.140 75 L CA 0.204 55.028 54.840 -0.027 0.000 0.842 75 L CB -0.394 41.580 42.059 -0.141 0.000 0.953 75 L HN 0.248 nan 8.230 nan 0.000 0.452 76 L N -0.234 121.019 121.223 0.051 0.000 2.544 76 L HA 0.774 5.114 4.340 0.001 0.000 0.256 76 L C -0.022 176.843 176.870 -0.008 0.000 1.097 76 L CA -0.719 54.123 54.840 0.004 0.000 0.812 76 L CB 1.246 43.280 42.059 -0.043 0.000 1.440 76 L HN -0.036 nan 8.230 nan 0.000 0.496 77 A N 0.169 122.972 122.820 -0.028 0.000 2.455 77 A HA 0.362 4.683 4.320 0.001 0.000 0.300 77 A C -0.866 176.704 177.584 -0.023 0.000 1.040 77 A CA -0.513 51.514 52.037 -0.017 0.000 0.697 77 A CB 1.444 20.434 19.000 -0.016 0.000 1.265 77 A HN 0.686 nan 8.150 nan 0.000 0.407 78 E N 1.750 121.941 120.200 -0.014 0.000 2.415 78 E HA 0.299 4.649 4.350 0.001 0.000 0.263 78 E C -0.140 176.435 176.600 -0.041 0.000 0.995 78 E CA -0.119 56.267 56.400 -0.023 0.000 0.915 78 E CB 0.263 29.954 29.700 -0.015 0.000 0.951 78 E HN 0.589 nan 8.360 nan 0.000 0.449 79 I N 1.236 121.758 120.570 -0.079 0.000 2.566 79 I HA 0.426 4.597 4.170 0.001 0.000 0.303 79 I C -0.124 175.922 176.117 -0.117 0.000 0.983 79 I CA -0.518 60.713 61.300 -0.115 0.000 1.235 79 I CB 1.967 39.773 38.000 -0.323 0.000 1.386 79 I HN 0.366 nan 8.210 nan 0.000 0.494 80 T N 1.577 116.083 114.554 -0.079 0.000 3.542 80 T HA 0.456 4.807 4.350 0.001 0.000 0.276 80 T C -2.195 172.476 174.700 -0.049 0.000 1.412 80 T CA -1.066 60.987 62.100 -0.077 0.000 1.664 80 T CB -0.247 68.590 68.868 -0.053 0.000 0.863 80 T HN 0.597 nan 8.240 nan 0.000 0.661 81 P HA 0.319 nan 4.420 nan 0.000 0.271 81 P C -0.754 176.546 177.300 0.000 0.000 1.244 81 P CA 0.009 63.155 63.100 0.076 0.000 0.793 81 P CB 0.813 32.699 31.700 0.309 0.000 0.984 82 D N -0.937 119.504 120.400 0.068 0.000 2.419 82 D HA 0.139 4.780 4.640 0.001 0.000 0.234 82 D C 0.700 177.017 176.300 0.028 0.000 1.014 82 D CA -0.870 53.140 54.000 0.017 0.000 0.919 82 D CB 1.944 42.762 40.800 0.030 0.000 1.366 82 D HN 0.293 nan 8.370 nan 0.000 0.490 83 K N 0.758 121.147 120.400 -0.018 0.000 2.318 83 K HA -0.290 4.031 4.320 0.001 0.000 0.204 83 K C 1.495 178.105 176.600 0.017 0.000 1.044 83 K CA 2.008 58.282 56.287 -0.021 0.000 0.932 83 K CB -0.267 32.218 32.500 -0.025 0.000 0.734 83 K HN 0.459 nan 8.250 nan 0.000 0.473 84 A N 0.627 123.481 122.820 0.057 0.000 1.826 84 A HA -0.067 4.254 4.320 0.001 0.000 0.214 84 A C 2.033 179.688 177.584 0.119 0.000 1.212 84 A CA 1.266 53.351 52.037 0.080 0.000 0.605 84 A CB -0.994 18.062 19.000 0.093 0.000 0.861 84 A HN 0.487 nan 8.150 nan 0.000 0.447 85 F N 0.828 120.810 119.950 0.053 0.000 2.075 85 F HA -0.208 4.319 4.527 0.001 0.000 0.297 85 F C 2.617 178.541 175.800 0.208 0.000 1.113 85 F CA 2.317 60.388 58.000 0.117 0.000 1.218 85 F CB -0.567 38.519 39.000 0.143 0.000 0.984 85 F HN 0.335 nan 8.300 nan 0.000 0.472 86 Q N -0.227 119.634 119.800 0.103 0.000 2.173 86 Q HA -0.272 4.069 4.340 0.001 0.000 0.208 86 Q C 1.496 177.587 176.000 0.152 0.000 0.989 86 Q CA 2.022 57.873 55.803 0.079 0.000 0.872 86 Q CB -0.509 28.019 28.738 -0.349 0.000 0.909 86 Q HN 0.485 nan 8.270 nan 0.000 0.420 87 D N -0.020 120.382 120.400 0.003 0.000 2.371 87 D HA -0.054 4.587 4.640 0.001 0.000 0.221 87 D C 1.187 177.444 176.300 -0.073 0.000 0.986 87 D CA 0.738 54.730 54.000 -0.014 0.000 0.899 87 D CB 0.102 40.889 40.800 -0.022 0.000 0.902 87 D HN 0.156 nan 8.370 nan 0.000 0.530 88 K N -0.443 119.869 120.400 -0.148 0.000 2.228 88 K HA 0.045 4.365 4.320 0.001 0.000 0.202 88 K C 0.103 176.568 176.600 -0.225 0.000 1.051 88 K CA 0.260 56.429 56.287 -0.198 0.000 0.960 88 K CB 0.338 32.672 32.500 -0.276 0.000 0.743 88 K HN 0.049 nan 8.250 nan 0.000 0.458 89 L N 0.594 121.693 121.223 -0.206 0.000 2.343 89 L HA 0.217 4.558 4.340 0.001 0.000 0.275 89 L C -0.279 176.498 176.870 -0.156 0.000 1.056 89 L CA -0.506 54.190 54.840 -0.239 0.000 0.804 89 L CB 0.392 42.175 42.059 -0.459 0.000 1.203 89 L HN -0.030 nan 8.230 nan 0.000 0.440 90 Y N 3.220 123.396 120.300 -0.207 0.000 2.497 90 Y HA 0.056 4.607 4.550 0.001 0.000 0.334 90 Y C -1.270 174.540 175.900 -0.149 0.000 1.199 90 Y CA -0.835 57.183 58.100 -0.136 0.000 1.425 90 Y CB -0.043 38.312 38.460 -0.175 0.000 1.291 90 Y HN 0.576 nan 8.280 nan 0.000 0.562 91 P HA -0.239 nan 4.420 nan 0.000 0.214 91 P C 1.450 178.860 177.300 0.183 0.000 1.163 91 P CA 1.720 64.966 63.100 0.243 0.000 0.883 91 P CB -0.136 31.705 31.700 0.234 0.000 0.788 92 F N 0.089 120.125 119.950 0.142 0.000 2.307 92 F HA -0.143 4.385 4.527 0.001 0.000 0.301 92 F C 1.763 177.585 175.800 0.037 0.000 1.076 92 F CA 1.609 59.654 58.000 0.075 0.000 1.383 92 F CB -2.219 36.801 39.000 0.033 0.000 1.055 92 F HN -0.072 nan 8.300 nan 0.000 0.526 93 T N -3.662 110.390 114.554 -0.837 0.000 2.985 93 T HA -0.141 4.209 4.350 0.001 0.000 0.266 93 T C 1.608 176.133 174.700 -0.292 0.000 1.076 93 T CA 0.889 62.585 62.100 -0.674 0.000 1.135 93 T CB -1.109 67.265 68.868 -0.823 0.000 0.890 93 T HN 0.582 nan 8.240 nan 0.000 0.480 94 W N 1.713 122.913 121.300 -0.166 0.000 2.418 94 W HA 0.093 4.754 4.660 0.002 0.000 0.292 94 W C 1.982 178.478 176.519 -0.038 0.000 1.213 94 W CA 0.167 57.466 57.345 -0.076 0.000 1.283 94 W CB 0.016 29.442 29.460 -0.058 0.000 1.119 94 W HN 0.204 nan 8.180 nan 0.000 0.542 95 D N -0.034 120.492 120.400 0.211 0.000 2.178 95 D HA -0.139 4.502 4.640 0.001 0.000 0.201 95 D C 2.163 178.527 176.300 0.105 0.000 0.980 95 D CA 1.555 55.647 54.000 0.153 0.000 0.842 95 D CB -0.634 40.256 40.800 0.150 0.000 0.948 95 D HN 0.090 nan 8.370 nan 0.000 0.472 96 A N 0.272 123.108 122.820 0.027 0.000 2.067 96 A HA -0.066 4.255 4.320 0.001 0.000 0.219 96 A C 1.871 179.467 177.584 0.020 0.000 1.158 96 A CA 1.197 53.171 52.037 -0.105 0.000 0.661 96 A CB -0.186 18.588 19.000 -0.376 0.000 0.801 96 A HN 0.222 nan 8.150 nan 0.000 0.452 97 V N -2.364 117.618 119.914 0.112 0.000 3.177 97 V HA 0.328 4.449 4.120 0.001 0.000 0.342 97 V C 0.097 176.322 176.094 0.219 0.000 1.379 97 V CA -0.687 61.739 62.300 0.210 0.000 1.191 97 V CB -1.019 30.936 31.823 0.219 0.000 1.167 97 V HN 0.415 nan 8.190 nan 0.000 0.471 98 R N 0.650 121.269 120.500 0.198 0.000 2.294 98 R HA 0.540 4.881 4.340 0.001 0.000 0.319 98 R C -1.472 174.968 176.300 0.235 0.000 0.984 98 R CA -0.616 55.589 56.100 0.176 0.000 0.861 98 R CB 1.596 31.967 30.300 0.118 0.000 1.104 98 R HN 0.388 nan 8.270 nan 0.000 0.451 99 Y N 3.792 124.141 120.300 0.082 0.000 2.345 99 Y HA 0.164 4.715 4.550 0.001 0.000 0.331 99 Y C -0.446 175.486 175.900 0.054 0.000 0.959 99 Y CA -1.336 56.810 58.100 0.076 0.000 1.204 99 Y CB 0.734 39.240 38.460 0.077 0.000 1.135 99 Y HN 0.713 nan 8.280 nan 0.000 0.477 100 N N 4.357 122.837 118.700 -0.367 0.000 2.740 100 N HA -0.197 4.543 4.740 0.001 0.000 0.248 100 N C 1.004 176.443 175.510 -0.117 0.000 1.062 100 N CA 1.568 54.436 53.050 -0.303 0.000 0.704 100 N CB -1.212 37.006 38.487 -0.447 0.000 0.968 100 N HN 1.301 nan 8.380 nan 0.000 0.547 101 G N -1.858 106.912 108.800 -0.049 0.000 2.320 101 G HA2 -0.378 3.583 3.960 0.001 0.000 0.242 101 G HA3 -0.378 3.583 3.960 0.001 0.000 0.242 101 G C 0.177 175.073 174.900 -0.006 0.000 1.033 101 G CA 0.843 45.931 45.100 -0.019 0.000 0.620 101 G HN 0.373 nan 8.290 nan 0.000 0.517 102 K N 0.804 121.206 120.400 0.003 0.000 2.237 102 K HA 0.567 4.888 4.320 0.001 0.000 0.270 102 K C 0.664 177.293 176.600 0.047 0.000 1.015 102 K CA -0.408 55.889 56.287 0.016 0.000 0.949 102 K CB 0.721 33.241 32.500 0.033 0.000 0.976 102 K HN 0.390 nan 8.250 nan 0.000 0.472 103 L N 4.375 125.604 121.223 0.009 0.000 2.265 103 L HA 0.324 4.665 4.340 0.001 0.000 0.288 103 L C 1.169 178.047 176.870 0.013 0.000 1.058 103 L CA -0.289 54.567 54.840 0.027 0.000 0.809 103 L CB 0.243 42.278 42.059 -0.040 0.000 1.179 103 L HN 0.592 nan 8.230 nan 0.000 0.429 104 I N 0.188 120.788 120.570 0.051 0.000 4.081 104 I HA 0.684 4.855 4.170 0.001 0.000 0.333 104 I C 0.388 176.459 176.117 -0.076 0.000 1.413 104 I CA -0.162 61.136 61.300 -0.003 0.000 1.110 104 I CB 0.526 38.550 38.000 0.040 0.000 1.082 104 I HN 0.484 nan 8.210 nan 0.000 0.402 105 A N -0.017 122.788 122.820 -0.024 0.000 2.567 105 A HA 0.684 5.005 4.320 0.001 0.000 0.291 105 A C -2.083 175.515 177.584 0.025 0.000 1.048 105 A CA -0.473 51.560 52.037 -0.007 0.000 0.661 105 A CB 0.569 19.625 19.000 0.095 0.000 1.288 105 A HN 0.131 nan 8.150 nan 0.000 0.424 106 Y N 1.223 121.553 120.300 0.050 0.000 2.328 106 Y HA 0.511 5.061 4.550 0.001 0.000 0.337 106 Y C -2.049 173.786 175.900 -0.109 0.000 1.008 106 Y CA -1.914 56.181 58.100 -0.007 0.000 1.129 106 Y CB 1.710 40.158 38.460 -0.020 0.000 1.185 106 Y HN 0.424 nan 8.280 nan 0.000 0.476 107 P HA 0.156 nan 4.420 nan 0.000 0.286 107 P C -0.043 177.172 177.300 -0.141 0.000 1.269 107 P CA -0.014 62.982 63.100 -0.173 0.000 0.787 107 P CB 1.630 33.110 31.700 -0.367 0.000 0.920 108 I N 1.408 121.948 120.570 -0.051 0.000 2.900 108 I HA 0.363 4.534 4.170 0.001 0.000 0.251 108 I C 1.075 177.195 176.117 0.006 0.000 1.102 108 I CA 0.267 61.570 61.300 0.004 0.000 1.457 108 I CB -1.125 36.935 38.000 0.099 0.000 1.285 108 I HN 0.336 nan 8.210 nan 0.000 0.459 109 A N 0.539 123.366 122.820 0.011 0.000 2.604 109 A HA 0.628 4.948 4.320 0.001 0.000 0.295 109 A C -1.160 176.446 177.584 0.036 0.000 1.067 109 A CA -0.399 51.655 52.037 0.028 0.000 0.683 109 A CB 1.384 20.422 19.000 0.064 0.000 1.281 109 A HN -0.134 nan 8.150 nan 0.000 0.407 110 V N 1.689 121.638 119.914 0.058 0.000 2.498 110 V HA 0.353 4.473 4.120 0.001 0.000 0.279 110 V C 0.032 176.190 176.094 0.106 0.000 1.048 110 V CA -0.066 62.295 62.300 0.101 0.000 0.967 110 V CB 1.006 32.919 31.823 0.151 0.000 0.988 110 V HN 0.847 nan 8.190 nan 0.000 0.473 111 E N 3.277 123.562 120.200 0.142 0.000 2.171 111 E HA 0.770 5.120 4.350 0.001 0.000 0.271 111 E C -0.521 176.201 176.600 0.203 0.000 0.916 111 E CA -0.564 55.951 56.400 0.191 0.000 0.774 111 E CB 2.184 32.057 29.700 0.288 0.000 1.128 111 E HN 0.811 nan 8.360 nan 0.000 0.403 112 A N 2.879 125.779 122.820 0.134 0.000 2.486 112 A HA 0.471 4.791 4.320 0.001 0.000 0.300 112 A C -1.299 176.294 177.584 0.016 0.000 1.048 112 A CA -0.731 51.364 52.037 0.096 0.000 0.696 112 A CB 0.981 20.028 19.000 0.078 0.000 1.278 112 A HN 0.438 nan 8.150 nan 0.000 0.405 113 L N 1.277 122.486 121.223 -0.024 0.000 2.452 113 L HA 0.619 4.960 4.340 0.001 0.000 0.267 113 L C 0.569 177.424 176.870 -0.025 0.000 1.188 113 L CA 0.913 55.710 54.840 -0.072 0.000 0.821 113 L CB 1.187 43.157 42.059 -0.149 0.000 1.102 113 L HN 0.783 nan 8.230 nan 0.000 0.470 114 S N 1.815 117.508 115.700 -0.011 0.000 2.651 114 S HA 0.529 5.000 4.470 0.001 0.000 0.279 114 S C -1.097 173.501 174.600 -0.003 0.000 1.148 114 S CA -0.752 57.461 58.200 0.021 0.000 0.837 114 S CB 1.779 65.032 63.200 0.088 0.000 1.138 114 S HN 0.520 nan 8.310 nan 0.000 0.478 115 L N 2.420 123.639 121.223 -0.007 0.000 2.290 115 L HA 0.547 4.888 4.340 0.001 0.000 0.284 115 L C -1.467 175.439 176.870 0.059 0.000 1.078 115 L CA -0.282 54.544 54.840 -0.024 0.000 0.815 115 L CB 0.233 42.253 42.059 -0.064 0.000 1.162 115 L HN 0.616 nan 8.230 nan 0.000 0.435 116 I N 5.912 126.486 120.570 0.007 0.000 2.406 116 I HA 0.304 4.475 4.170 0.001 0.000 0.290 116 I C -0.977 175.215 176.117 0.126 0.000 0.999 116 I CA -0.683 60.603 61.300 -0.023 0.000 1.124 116 I CB 1.518 39.327 38.000 -0.319 0.000 1.289 116 I HN 0.456 nan 8.210 nan 0.000 0.441 117 Y N 4.152 124.552 120.300 0.166 0.000 2.545 117 Y HA 0.520 5.071 4.550 0.002 0.000 0.348 117 Y C -0.597 175.522 175.900 0.364 0.000 1.002 117 Y CA -1.651 56.619 58.100 0.283 0.000 1.039 117 Y CB 0.830 39.361 38.460 0.118 0.000 1.271 117 Y HN 0.439 nan 8.280 nan 0.000 0.467 118 N N 2.940 121.809 118.700 0.282 0.000 2.415 118 N HA 0.076 4.816 4.740 0.001 0.000 0.250 118 N C 0.280 175.829 175.510 0.065 0.000 1.127 118 N CA 0.021 53.095 53.050 0.040 0.000 0.945 118 N CB 0.667 39.088 38.487 -0.111 0.000 1.196 118 N HN 0.821 nan 8.380 nan 0.000 0.499 119 K N 1.713 122.083 120.400 -0.051 0.000 2.520 119 K HA -0.117 4.204 4.320 0.001 0.000 0.197 119 K C 0.106 176.731 176.600 0.042 0.000 1.043 119 K CA 0.803 57.106 56.287 0.027 0.000 0.944 119 K CB 0.433 32.892 32.500 -0.068 0.000 0.770 119 K HN 0.538 nan 8.250 nan 0.000 0.480 120 D N 0.450 120.856 120.400 0.009 0.000 2.202 120 D HA -0.042 4.599 4.640 0.001 0.000 0.214 120 D C 1.872 178.182 176.300 0.017 0.000 0.967 120 D CA 0.645 54.645 54.000 -0.001 0.000 0.871 120 D CB -0.028 40.756 40.800 -0.027 0.000 1.020 120 D HN -0.013 nan 8.370 nan 0.000 0.474 121 L N -0.027 121.208 121.223 0.019 0.000 2.056 121 L HA 0.034 4.375 4.340 0.001 0.000 0.207 121 L C 0.845 177.752 176.870 0.060 0.000 1.078 121 L CA 1.143 56.001 54.840 0.030 0.000 0.749 121 L CB -0.133 41.938 42.059 0.019 0.000 0.901 121 L HN -0.047 nan 8.230 nan 0.000 0.433 122 L N 0.350 121.640 121.223 0.112 0.000 2.518 122 L HA 0.271 4.612 4.340 0.001 0.000 0.262 122 L C -1.736 175.254 176.870 0.199 0.000 0.982 122 L CA -0.965 53.952 54.840 0.129 0.000 0.873 122 L CB 2.515 44.664 42.059 0.149 0.000 1.198 122 L HN -0.140 nan 8.230 nan 0.000 0.427 123 P HA -0.008 nan 4.420 nan 0.000 0.227 123 P C -0.455 176.892 177.300 0.079 0.000 1.161 123 P CA 0.614 63.789 63.100 0.125 0.000 0.788 123 P CB 0.463 32.196 31.700 0.055 0.000 0.822 124 N N 1.510 120.197 118.700 -0.021 0.000 2.442 124 N HA 0.281 5.021 4.740 0.001 0.000 0.274 124 N C -2.721 172.640 175.510 -0.248 0.000 1.002 124 N CA -1.465 51.510 53.050 -0.124 0.000 0.910 124 N CB 2.069 40.509 38.487 -0.078 0.000 1.244 124 N HN 0.148 nan 8.380 nan 0.000 0.492 125 P HA 0.323 nan 4.420 nan 0.000 0.282 125 P C -2.551 174.565 177.300 -0.307 0.000 1.249 125 P CA -1.091 61.673 63.100 -0.561 0.000 0.806 125 P CB 0.339 31.431 31.700 -1.014 0.000 0.984 126 P HA 0.103 nan 4.420 nan 0.000 0.269 126 P C 0.483 177.673 177.300 -0.184 0.000 1.209 126 P CA -0.005 62.992 63.100 -0.171 0.000 0.776 126 P CB 0.762 32.375 31.700 -0.146 0.000 0.876 127 K N -0.111 120.209 120.400 -0.134 0.000 2.356 127 K HA 0.096 4.416 4.320 0.001 0.000 0.195 127 K C 1.050 177.586 176.600 -0.106 0.000 1.037 127 K CA 0.799 57.016 56.287 -0.117 0.000 1.014 127 K CB -0.033 32.419 32.500 -0.080 0.000 0.815 127 K HN 0.705 nan 8.250 nan 0.000 0.507 128 T N -4.250 110.247 114.554 -0.095 0.000 2.906 128 T HA 0.308 4.658 4.350 0.001 0.000 0.295 128 T C 0.316 174.993 174.700 -0.038 0.000 1.075 128 T CA -0.855 61.220 62.100 -0.041 0.000 1.005 128 T CB 0.952 69.826 68.868 0.010 0.000 1.136 128 T HN 0.098 nan 8.240 nan 0.000 0.498 129 W N 0.739 122.029 121.300 -0.016 0.000 2.388 129 W HA 0.108 4.769 4.660 0.002 0.000 0.294 129 W C 2.197 178.797 176.519 0.135 0.000 1.212 129 W CA 0.955 58.307 57.345 0.012 0.000 1.271 129 W CB -0.206 29.135 29.460 -0.198 0.000 1.126 129 W HN 0.851 nan 8.180 nan 0.000 0.535 130 E N 0.327 120.692 120.200 0.276 0.000 2.160 130 E HA -0.238 4.113 4.350 0.001 0.000 0.195 130 E C 1.661 178.391 176.600 0.217 0.000 0.991 130 E CA 1.836 58.400 56.400 0.274 0.000 0.810 130 E CB -0.440 29.344 29.700 0.140 0.000 0.742 130 E HN 0.475 nan 8.360 nan 0.000 0.466 131 E N 0.146 120.421 120.200 0.125 0.000 2.502 131 E HA -0.046 4.305 4.350 0.001 0.000 0.194 131 E C 1.251 177.885 176.600 0.056 0.000 1.062 131 E CA 0.061 56.501 56.400 0.067 0.000 0.867 131 E CB 0.111 29.822 29.700 0.018 0.000 0.888 131 E HN 0.174 nan 8.360 nan 0.000 0.510 132 I N 2.010 122.639 120.570 0.098 0.000 2.226 132 I HA -0.119 4.052 4.170 0.001 0.000 0.245 132 I C -0.527 175.574 176.117 -0.026 0.000 1.100 132 I CA 0.336 61.674 61.300 0.063 0.000 1.374 132 I CB -2.116 35.978 38.000 0.157 0.000 1.057 132 I HN 0.048 nan 8.210 nan 0.000 0.413 133 P HA -0.106 nan 4.420 nan 0.000 0.215 133 P C 1.689 178.873 177.300 -0.194 0.000 1.153 133 P CA 1.964 64.740 63.100 -0.539 0.000 0.853 133 P CB 0.005 31.374 31.700 -0.552 0.000 0.788 134 A N -0.616 122.176 122.820 -0.046 0.000 1.898 134 A HA -0.132 4.189 4.320 0.001 0.000 0.216 134 A C 2.259 179.867 177.584 0.039 0.000 1.181 134 A CA 1.227 53.278 52.037 0.022 0.000 0.620 134 A CB -1.609 17.405 19.000 0.025 0.000 0.819 134 A HN 0.096 nan 8.150 nan 0.000 0.442 135 L N -0.681 120.559 121.223 0.028 0.000 2.083 135 L HA -0.208 4.132 4.340 0.001 0.000 0.209 135 L C 2.355 179.262 176.870 0.063 0.000 1.083 135 L CA 1.984 56.845 54.840 0.035 0.000 0.752 135 L CB -0.537 41.536 42.059 0.024 0.000 0.899 135 L HN 0.457 nan 8.230 nan 0.000 0.433 136 D N -0.046 120.409 120.400 0.091 0.000 2.178 136 D HA -0.213 4.428 4.640 0.001 0.000 0.201 136 D C 2.195 178.586 176.300 0.152 0.000 0.980 136 D CA 1.071 55.167 54.000 0.160 0.000 0.842 136 D CB 0.164 41.152 40.800 0.313 0.000 0.948 136 D HN 0.049 nan 8.370 nan 0.000 0.472 137 K N 0.278 120.770 120.400 0.154 0.000 1.991 137 K HA -0.189 4.132 4.320 0.001 0.000 0.212 137 K C 1.185 177.826 176.600 0.067 0.000 1.049 137 K CA 1.616 57.973 56.287 0.116 0.000 0.932 137 K CB -0.159 32.406 32.500 0.108 0.000 0.717 137 K HN 0.346 nan 8.250 nan 0.000 0.441 138 E N 0.392 120.626 120.200 0.056 0.000 2.296 138 E HA -0.024 4.326 4.350 0.001 0.000 0.196 138 E C 0.699 177.320 176.600 0.036 0.000 1.143 138 E CA 0.015 56.438 56.400 0.038 0.000 1.145 138 E CB 0.366 30.085 29.700 0.031 0.000 1.215 138 E HN 0.147 nan 8.360 nan 0.000 0.447 139 L N -0.258 120.990 121.223 0.042 0.000 2.953 139 L HA 0.218 4.559 4.340 0.001 0.000 0.258 139 L C 1.693 178.582 176.870 0.032 0.000 1.100 139 L CA 0.542 55.405 54.840 0.038 0.000 0.971 139 L CB 0.399 42.487 42.059 0.048 0.000 1.474 139 L HN -0.067 nan 8.230 nan 0.000 0.540 140 K N 0.515 120.937 120.400 0.037 0.000 2.288 140 K HA 0.198 4.519 4.320 0.001 0.000 0.201 140 K C 1.310 177.918 176.600 0.012 0.000 1.048 140 K CA 0.916 57.217 56.287 0.023 0.000 0.956 140 K CB 0.046 32.557 32.500 0.019 0.000 0.746 140 K HN 0.203 nan 8.250 nan 0.000 0.461 141 A N 0.701 123.531 122.820 0.015 0.000 2.648 141 A HA 0.129 4.450 4.320 0.001 0.000 0.269 141 A C -0.098 177.491 177.584 0.008 0.000 1.392 141 A CA 0.113 52.156 52.037 0.010 0.000 1.019 141 A CB -0.242 18.766 19.000 0.012 0.000 1.009 141 A HN 0.246 nan 8.150 nan 0.000 0.565 142 K N -1.567 118.837 120.400 0.007 0.000 2.612 142 K HA 0.186 4.506 4.320 0.001 0.000 0.177 142 K C 0.720 177.321 176.600 0.002 0.000 1.333 142 K CA 0.241 56.531 56.287 0.005 0.000 1.120 142 K CB 0.319 32.822 32.500 0.006 0.000 1.121 142 K HN 0.850 nan 8.250 nan 0.000 0.556 143 G N 2.408 111.209 108.800 0.002 0.000 2.179 143 G HA2 -0.273 3.688 3.960 0.001 0.000 0.257 143 G HA3 -0.273 3.688 3.960 0.001 0.000 0.257 143 G C -0.113 174.788 174.900 0.002 0.000 1.010 143 G CA 0.735 45.834 45.100 -0.000 0.000 0.736 143 G HN 0.053 nan 8.290 nan 0.000 0.513 144 K N 0.017 120.422 120.400 0.008 0.000 2.306 144 K HA 0.854 5.175 4.320 0.001 0.000 0.236 144 K C 0.313 176.931 176.600 0.029 0.000 1.013 144 K CA -0.142 56.154 56.287 0.014 0.000 0.857 144 K CB 1.776 34.283 32.500 0.012 0.000 1.214 144 K HN 0.667 nan 8.250 nan 0.000 0.449 145 S N -1.764 113.961 115.700 0.042 0.000 2.599 145 S HA 0.662 5.133 4.470 0.001 0.000 0.287 145 S C 0.511 175.163 174.600 0.087 0.000 1.105 145 S CA -0.378 57.862 58.200 0.067 0.000 0.899 145 S CB 1.847 65.086 63.200 0.065 0.000 1.100 145 S HN 0.488 nan 8.310 nan 0.000 0.482 146 A N 0.454 123.339 122.820 0.108 0.000 1.930 146 A HA 0.516 4.836 4.320 0.001 0.000 0.215 146 A C 0.492 178.157 177.584 0.134 0.000 1.176 146 A CA 1.015 53.118 52.037 0.109 0.000 0.632 146 A CB -0.554 18.505 19.000 0.099 0.000 0.819 146 A HN 1.176 nan 8.150 nan 0.000 0.445 147 L N -1.907 119.411 121.223 0.158 0.000 2.556 147 L HA 0.706 5.046 4.340 0.001 0.000 0.257 147 L C -1.501 175.493 176.870 0.206 0.000 0.955 147 L CA -0.201 54.761 54.840 0.203 0.000 0.850 147 L CB 1.776 43.973 42.059 0.229 0.000 1.398 147 L HN 0.255 nan 8.230 nan 0.000 0.412 148 M N 5.098 124.828 119.600 0.217 0.000 2.322 148 M HA 0.607 5.087 4.480 0.001 0.000 0.286 148 M C -1.651 174.746 176.300 0.162 0.000 1.111 148 M CA -0.354 55.009 55.300 0.106 0.000 0.941 148 M CB 2.113 34.744 32.600 0.051 0.000 1.671 148 M HN 0.583 nan 8.290 nan 0.000 0.470 149 F N 0.214 120.165 119.950 0.001 0.000 2.662 149 F HA 0.618 5.145 4.527 0.001 0.000 0.312 149 F C -0.748 174.976 175.800 -0.127 0.000 1.113 149 F CA -1.246 56.712 58.000 -0.070 0.000 0.951 149 F CB 0.926 39.954 39.000 0.047 0.000 1.344 149 F HN 0.464 nan 8.300 nan 0.000 0.462 150 N N 1.574 120.102 118.700 -0.287 0.000 2.427 150 N HA 0.116 4.856 4.740 0.001 0.000 0.269 150 N C -0.084 175.338 175.510 -0.145 0.000 1.235 150 N CA 0.099 52.951 53.050 -0.331 0.000 0.934 150 N CB 0.728 38.853 38.487 -0.603 0.000 1.121 150 N HN 0.794 nan 8.380 nan 0.000 0.480 151 L N 2.771 123.890 121.223 -0.175 0.000 2.607 151 L HA 0.200 4.541 4.340 0.001 0.000 0.228 151 L C 1.744 178.643 176.870 0.047 0.000 1.123 151 L CA 0.352 55.148 54.840 -0.073 0.000 0.890 151 L CB 0.057 42.001 42.059 -0.192 0.000 1.103 151 L HN 0.529 nan 8.230 nan 0.000 0.468 152 Q N -0.407 119.425 119.800 0.053 0.000 2.398 152 Q HA 0.153 4.493 4.340 0.001 0.000 0.204 152 Q C 0.006 176.097 176.000 0.152 0.000 0.932 152 Q CA 0.454 56.306 55.803 0.082 0.000 0.916 152 Q CB 0.565 29.334 28.738 0.052 0.000 1.024 152 Q HN 0.277 nan 8.270 nan 0.000 0.504 153 E N 1.179 121.529 120.200 0.251 0.000 2.155 153 E HA 0.180 4.530 4.350 0.001 0.000 0.264 153 E C -1.826 175.044 176.600 0.450 0.000 0.886 153 E CA -2.118 54.490 56.400 0.347 0.000 0.752 153 E CB 1.923 31.924 29.700 0.502 0.000 1.133 153 E HN -0.111 nan 8.360 nan 0.000 0.414 154 P HA -0.200 nan 4.420 nan 0.000 0.219 154 P C 1.350 179.013 177.300 0.606 0.000 1.146 154 P CA 0.928 64.313 63.100 0.475 0.000 0.808 154 P CB 0.153 32.145 31.700 0.486 0.000 0.779 155 Y N 0.351 120.808 120.300 0.261 0.000 2.193 155 Y HA -0.216 4.335 4.550 0.001 0.000 0.285 155 Y C 1.953 177.990 175.900 0.228 0.000 1.166 155 Y CA 1.661 59.856 58.100 0.159 0.000 1.181 155 Y CB -1.007 37.316 38.460 -0.229 0.000 0.976 155 Y HN -0.204 nan 8.280 nan 0.000 0.520 156 F N -0.990 119.222 119.950 0.437 0.000 2.416 156 F HA -0.056 4.472 4.527 0.001 0.000 0.296 156 F C 2.530 178.519 175.800 0.316 0.000 1.099 156 F CA 1.406 59.620 58.000 0.357 0.000 1.427 156 F CB -0.814 38.505 39.000 0.531 0.000 1.079 156 F HN 0.072 nan 8.300 nan 0.000 0.536 157 T N -3.343 111.547 114.554 0.559 0.000 3.067 157 T HA -0.156 4.195 4.350 0.001 0.000 0.257 157 T C 1.897 176.725 174.700 0.213 0.000 1.105 157 T CA 0.030 62.357 62.100 0.378 0.000 1.104 157 T CB -0.741 68.344 68.868 0.361 0.000 0.925 157 T HN 0.482 nan 8.240 nan 0.000 0.498 158 W N 2.975 124.364 121.300 0.149 0.000 2.304 158 W HA -0.118 4.542 4.660 0.001 0.000 0.315 158 W C -1.610 174.885 176.519 -0.040 0.000 1.233 158 W CA 1.590 58.985 57.345 0.083 0.000 1.261 158 W CB -1.261 28.337 29.460 0.230 0.000 1.150 158 W HN 0.289 nan 8.180 nan 0.000 0.494 159 P HA -0.230 nan 4.420 nan 0.000 0.216 159 P C 2.050 179.190 177.300 -0.266 0.000 1.150 159 P CA 1.756 64.757 63.100 -0.165 0.000 0.843 159 P CB -0.523 31.169 31.700 -0.014 0.000 0.787 160 L N -1.242 119.765 121.223 -0.359 0.000 2.102 160 L HA -0.035 4.305 4.340 0.001 0.000 0.202 160 L C 2.201 178.720 176.870 -0.585 0.000 1.076 160 L CA 1.406 55.879 54.840 -0.612 0.000 0.761 160 L CB -0.548 40.961 42.059 -0.917 0.000 0.921 160 L HN -0.096 nan 8.230 nan 0.000 0.444 161 I N 0.227 120.452 120.570 -0.576 0.000 2.361 161 I HA -0.230 3.941 4.170 0.001 0.000 0.251 161 I C 2.557 178.266 176.117 -0.681 0.000 1.133 161 I CA 1.137 62.085 61.300 -0.587 0.000 1.413 161 I CB -0.388 37.258 38.000 -0.590 0.000 1.073 161 I HN 0.253 nan 8.210 nan 0.000 0.424 162 A N 0.466 122.741 122.820 -0.909 0.000 2.123 162 A HA 0.198 4.519 4.320 0.001 0.000 0.214 162 A C 2.505 179.905 177.584 -0.307 0.000 1.152 162 A CA 0.969 52.584 52.037 -0.703 0.000 0.728 162 A CB -0.409 18.058 19.000 -0.890 0.000 0.814 162 A HN 0.365 nan 8.150 nan 0.000 0.464 163 A N 0.105 122.792 122.820 -0.221 0.000 1.908 163 A HA -0.212 4.109 4.320 0.001 0.000 0.218 163 A C 1.719 179.298 177.584 -0.008 0.000 1.181 163 A CA 2.099 54.103 52.037 -0.055 0.000 0.627 163 A CB -0.396 18.631 19.000 0.046 0.000 0.818 163 A HN 0.407 nan 8.150 nan 0.000 0.445 164 D N -2.867 117.542 120.400 0.015 0.000 2.363 164 D HA 0.345 4.985 4.640 0.001 0.000 0.214 164 D C 0.922 177.210 176.300 -0.019 0.000 1.093 164 D CA 1.007 54.997 54.000 -0.016 0.000 0.837 164 D CB 0.181 40.974 40.800 -0.012 0.000 0.948 164 D HN 0.497 nan 8.370 nan 0.000 0.507 165 G N -1.075 107.714 108.800 -0.020 0.000 2.273 165 G HA2 -0.072 3.888 3.960 0.001 0.000 0.162 165 G HA3 -0.072 3.888 3.960 0.001 0.000 0.162 165 G C 0.729 175.656 174.900 0.046 0.000 1.006 165 G CA -0.235 44.886 45.100 0.035 0.000 0.704 165 G HN 0.509 nan 8.290 nan 0.000 0.487 166 G N 0.111 108.852 108.800 -0.098 0.000 2.544 166 G HA2 0.661 4.622 3.960 0.001 0.000 0.242 166 G HA3 0.661 4.622 3.960 0.001 0.000 0.242 166 G C -0.286 174.646 174.900 0.052 0.000 1.247 166 G CA 0.510 45.516 45.100 -0.158 0.000 0.840 166 G HN 1.597 nan 8.290 nan 0.000 0.578 167 Y N -2.216 118.201 120.300 0.196 0.000 2.624 167 Y HA 0.705 5.255 4.550 0.001 0.000 0.334 167 Y C 0.520 176.603 175.900 0.306 0.000 1.155 167 Y CA -0.818 57.467 58.100 0.308 0.000 1.046 167 Y CB 0.725 39.286 38.460 0.169 0.000 1.316 167 Y HN 0.711 nan 8.280 nan 0.000 0.457 168 A N 1.589 124.594 122.820 0.309 0.000 1.903 168 A HA 0.430 4.750 4.320 0.001 0.000 0.217 168 A C -0.459 176.917 177.584 -0.347 0.000 1.387 168 A CA 0.978 52.818 52.037 -0.327 0.000 0.604 168 A CB -0.398 18.069 19.000 -0.888 0.000 1.043 168 A HN 0.581 nan 8.150 nan 0.000 0.481 169 F N -0.914 119.146 119.950 0.182 0.000 2.529 169 F HA 0.534 5.062 4.527 0.001 0.000 0.320 169 F C -0.047 176.003 175.800 0.418 0.000 1.118 169 F CA -1.036 57.132 58.000 0.279 0.000 0.915 169 F CB 1.768 40.833 39.000 0.108 0.000 1.161 169 F HN 0.045 nan 8.300 nan 0.000 0.445 170 K N 1.996 122.704 120.400 0.513 0.000 2.350 170 K HA 0.126 4.447 4.320 0.001 0.000 0.279 170 K C -1.459 175.319 176.600 0.297 0.000 1.027 170 K CA -0.047 56.366 56.287 0.211 0.000 0.969 170 K CB 0.172 32.734 32.500 0.103 0.000 0.954 170 K HN 0.527 nan 8.250 nan 0.000 0.474 171 Y N 3.300 123.596 120.300 -0.007 0.000 2.383 171 Y HA 0.350 4.900 4.550 0.001 0.000 0.344 171 Y C -0.936 174.863 175.900 -0.169 0.000 0.986 171 Y CA -0.644 57.306 58.100 -0.249 0.000 1.175 171 Y CB 0.730 39.000 38.460 -0.318 0.000 1.152 171 Y HN 0.721 nan 8.280 nan 0.000 0.511 172 E N 4.676 124.497 120.200 -0.633 0.000 2.291 172 E HA 0.331 4.682 4.350 0.001 0.000 0.276 172 E C -0.957 175.375 176.600 -0.446 0.000 0.896 172 E CA -0.396 55.737 56.400 -0.444 0.000 0.774 172 E CB 0.533 30.116 29.700 -0.195 0.000 1.227 172 E HN 0.533 nan 8.360 nan 0.000 0.413 173 N N 3.458 121.921 118.700 -0.393 0.000 2.780 173 N HA -0.147 4.594 4.740 0.001 0.000 0.247 173 N C 0.350 175.667 175.510 -0.321 0.000 1.076 173 N CA 1.488 54.376 53.050 -0.271 0.000 0.688 173 N CB -1.257 37.128 38.487 -0.171 0.000 0.957 173 N HN 1.113 nan 8.380 nan 0.000 0.551 174 G N -0.250 108.253 108.800 -0.495 0.000 2.283 174 G HA2 -0.341 3.620 3.960 0.001 0.000 0.280 174 G HA3 -0.341 3.620 3.960 0.001 0.000 0.280 174 G C -0.014 174.750 174.900 -0.226 0.000 1.029 174 G CA 1.405 46.320 45.100 -0.308 0.000 0.840 174 G HN 0.865 nan 8.290 nan 0.000 0.505 175 K N -1.142 118.955 120.400 -0.505 0.000 2.556 175 K HA 0.516 4.837 4.320 0.001 0.000 0.274 175 K C -1.361 175.122 176.600 -0.194 0.000 0.966 175 K CA -1.086 55.118 56.287 -0.138 0.000 0.865 175 K CB 1.155 33.616 32.500 -0.065 0.000 1.444 175 K HN -0.023 nan 8.250 nan 0.000 0.433 176 Y N 1.209 121.621 120.300 0.186 0.000 2.313 176 Y HA 0.142 4.692 4.550 0.001 0.000 0.332 176 Y C 0.211 176.163 175.900 0.087 0.000 1.071 176 Y CA -0.077 58.139 58.100 0.195 0.000 1.169 176 Y CB 1.121 39.658 38.460 0.129 0.000 1.192 176 Y HN 0.539 nan 8.280 nan 0.000 0.487 177 D N 4.396 124.952 120.400 0.260 0.000 2.365 177 D HA 0.050 4.691 4.640 0.001 0.000 0.237 177 D C 0.876 177.355 176.300 0.299 0.000 1.190 177 D CA -0.235 53.884 54.000 0.199 0.000 0.867 177 D CB 0.512 41.404 40.800 0.153 0.000 1.050 177 D HN 0.651 nan 8.370 nan 0.000 0.491 178 I N 0.750 121.440 120.570 0.199 0.000 3.334 178 I HA 0.011 4.182 4.170 0.001 0.000 0.282 178 I C 0.966 177.305 176.117 0.369 0.000 1.313 178 I CA 0.665 62.098 61.300 0.222 0.000 1.396 178 I CB 0.119 38.107 38.000 -0.019 0.000 1.054 178 I HN -0.029 nan 8.210 nan 0.000 0.495 179 K N 0.536 121.099 120.400 0.272 0.000 2.374 179 K HA 0.178 4.499 4.320 0.001 0.000 0.202 179 K C -0.211 176.513 176.600 0.207 0.000 1.040 179 K CA 0.165 56.578 56.287 0.211 0.000 1.085 179 K CB 0.120 32.705 32.500 0.141 0.000 0.873 179 K HN 0.251 nan 8.250 nan 0.000 0.539 180 D N 0.947 121.505 120.400 0.263 0.000 2.479 180 D HA 0.162 4.803 4.640 0.001 0.000 0.247 180 D C -1.166 175.334 176.300 0.334 0.000 1.119 180 D CA -0.409 53.750 54.000 0.265 0.000 0.922 180 D CB 0.488 41.441 40.800 0.255 0.000 1.014 180 D HN -0.283 nan 8.370 nan 0.000 0.510 181 V N 2.259 122.265 119.914 0.153 0.000 2.483 181 V HA 0.706 4.827 4.120 0.001 0.000 0.295 181 V C 1.164 177.079 176.094 -0.298 0.000 1.035 181 V CA -0.744 61.509 62.300 -0.078 0.000 0.896 181 V CB 1.963 33.701 31.823 -0.142 0.000 0.986 181 V HN 0.608 nan 8.190 nan 0.000 0.447 182 G N 2.490 110.833 108.800 -0.762 0.000 4.757 182 G HA2 0.318 4.279 3.960 0.001 0.000 0.303 182 G HA3 0.318 4.279 3.960 0.001 0.000 0.303 182 G C 0.404 175.032 174.900 -0.454 0.000 1.318 182 G CA 0.026 44.473 45.100 -1.089 0.000 1.020 182 G HN 0.519 nan 8.290 nan 0.000 0.589 183 V N -0.399 119.400 119.914 -0.192 0.000 3.052 183 V HA 0.082 4.203 4.120 0.001 0.000 0.254 183 V C 1.080 177.141 176.094 -0.055 0.000 1.100 183 V CA 1.468 63.759 62.300 -0.016 0.000 1.112 183 V CB 0.697 32.526 31.823 0.011 0.000 0.738 183 V HN 0.423 nan 8.190 nan 0.000 0.469 184 D N 0.071 120.417 120.400 -0.090 0.000 2.804 184 D HA 0.142 4.783 4.640 0.001 0.000 0.308 184 D C 0.146 176.406 176.300 -0.067 0.000 1.371 184 D CA -0.247 53.715 54.000 -0.063 0.000 0.823 184 D CB -0.041 40.732 40.800 -0.044 0.000 1.126 184 D HN 0.568 nan 8.370 nan 0.000 0.467 185 N N -0.847 117.799 118.700 -0.089 0.000 2.530 185 N HA 0.395 5.136 4.740 0.001 0.000 0.283 185 N C 1.307 176.794 175.510 -0.038 0.000 1.238 185 N CA -0.200 52.812 53.050 -0.062 0.000 0.971 185 N CB 0.464 38.906 38.487 -0.075 0.000 1.195 185 N HN -0.128 nan 8.380 nan 0.000 0.583 186 A N -0.342 122.467 122.820 -0.018 0.000 1.908 186 A HA -0.031 4.289 4.320 0.001 0.000 0.218 186 A C 1.963 179.541 177.584 -0.011 0.000 1.181 186 A CA 2.140 54.171 52.037 -0.010 0.000 0.627 186 A CB -1.699 17.298 19.000 -0.005 0.000 0.818 186 A HN 0.814 nan 8.150 nan 0.000 0.445 187 G N -0.800 107.990 108.800 -0.017 0.000 2.404 187 G HA2 0.054 4.014 3.960 0.001 0.000 0.215 187 G HA3 0.054 4.014 3.960 0.001 0.000 0.215 187 G C 1.761 176.637 174.900 -0.041 0.000 1.174 187 G CA 1.390 46.480 45.100 -0.017 0.000 0.780 187 G HN 0.795 nan 8.290 nan 0.000 0.537 188 A N 1.023 123.792 122.820 -0.084 0.000 1.877 188 A HA 0.005 4.326 4.320 0.001 0.000 0.216 188 A C 2.308 179.846 177.584 -0.077 0.000 1.186 188 A CA 2.007 53.968 52.037 -0.126 0.000 0.620 188 A CB -0.380 18.550 19.000 -0.117 0.000 0.822 188 A HN 0.373 nan 8.150 nan 0.000 0.443 189 K N -0.144 120.232 120.400 -0.039 0.000 2.032 189 K HA -0.088 4.232 4.320 0.001 0.000 0.209 189 K C 2.299 178.909 176.600 0.017 0.000 1.048 189 K CA 1.278 57.557 56.287 -0.014 0.000 0.927 189 K CB -0.383 32.114 32.500 -0.005 0.000 0.712 189 K HN 0.431 nan 8.250 nan 0.000 0.441 190 A N 1.261 124.114 122.820 0.054 0.000 1.902 190 A HA -0.102 4.219 4.320 0.001 0.000 0.217 190 A C 2.424 180.130 177.584 0.203 0.000 1.181 190 A CA 1.975 54.106 52.037 0.156 0.000 0.623 190 A CB -1.241 17.861 19.000 0.169 0.000 0.818 190 A HN 0.442 nan 8.150 nan 0.000 0.443 191 G N -0.452 108.368 108.800 0.033 0.000 2.414 191 G HA2 -0.159 3.801 3.960 0.001 0.000 0.215 191 G HA3 -0.159 3.801 3.960 0.001 0.000 0.215 191 G C 1.599 176.327 174.900 -0.287 0.000 1.188 191 G CA 0.893 45.774 45.100 -0.365 0.000 0.783 191 G HN 0.391 nan 8.290 nan 0.000 0.537 192 L N 1.076 122.208 121.223 -0.152 0.000 1.994 192 L HA -0.145 4.196 4.340 0.001 0.000 0.208 192 L C 3.467 180.309 176.870 -0.047 0.000 1.071 192 L CA 2.353 57.138 54.840 -0.093 0.000 0.745 192 L CB -0.809 41.217 42.059 -0.055 0.000 0.892 192 L HN 0.517 nan 8.230 nan 0.000 0.431 193 T N -2.284 112.268 114.554 -0.003 0.000 2.624 193 T HA -0.355 3.995 4.350 0.001 0.000 0.268 193 T C 1.735 176.458 174.700 0.039 0.000 1.041 193 T CA 1.884 64.001 62.100 0.028 0.000 1.159 193 T CB -1.138 67.766 68.868 0.059 0.000 0.863 193 T HN 0.356 nan 8.240 nan 0.000 0.434 194 F N 2.124 122.021 119.950 -0.089 0.000 2.065 194 F HA -0.054 4.474 4.527 0.001 0.000 0.298 194 F C 2.183 177.903 175.800 -0.134 0.000 1.112 194 F CA 1.620 59.556 58.000 -0.107 0.000 1.212 194 F CB -0.769 38.110 39.000 -0.201 0.000 0.975 194 F HN 0.176 nan 8.300 nan 0.000 0.476 195 L N 0.306 121.470 121.223 -0.098 0.000 1.997 195 L HA -0.249 4.091 4.340 0.001 0.000 0.216 195 L C 2.276 179.066 176.870 -0.133 0.000 1.074 195 L CA 2.047 56.810 54.840 -0.129 0.000 0.763 195 L CB -1.055 40.963 42.059 -0.069 0.000 0.890 195 L HN 0.123 nan 8.230 nan 0.000 0.434 196 V N -0.303 119.555 119.914 -0.093 0.000 2.469 196 V HA -0.294 3.827 4.120 0.001 0.000 0.251 196 V C 2.202 178.242 176.094 -0.089 0.000 1.064 196 V CA 1.928 64.187 62.300 -0.069 0.000 1.066 196 V CB -0.851 30.947 31.823 -0.041 0.000 0.667 196 V HN 0.497 nan 8.190 nan 0.000 0.461 197 D N -0.294 120.021 120.400 -0.141 0.000 2.219 197 D HA -0.067 4.574 4.640 0.001 0.000 0.205 197 D C 2.136 178.349 176.300 -0.144 0.000 0.970 197 D CA 0.841 54.755 54.000 -0.143 0.000 0.851 197 D CB -0.055 40.644 40.800 -0.169 0.000 0.943 197 D HN 0.333 nan 8.370 nan 0.000 0.488 198 L N 0.396 121.482 121.223 -0.229 0.000 2.017 198 L HA -0.165 4.176 4.340 0.001 0.000 0.208 198 L C 2.205 179.089 176.870 0.023 0.000 1.073 198 L CA 0.628 55.403 54.840 -0.108 0.000 0.745 198 L CB -0.186 41.787 42.059 -0.142 0.000 0.894 198 L HN 0.054 nan 8.230 nan 0.000 0.432 199 I N -0.132 120.421 120.570 -0.028 0.000 2.113 199 I HA -0.245 3.926 4.170 0.001 0.000 0.238 199 I C 2.448 178.549 176.117 -0.027 0.000 1.070 199 I CA 1.419 62.703 61.300 -0.026 0.000 1.332 199 I CB -1.308 36.669 38.000 -0.039 0.000 1.044 199 I HN 0.194 nan 8.210 nan 0.000 0.402 200 K N 0.921 121.304 120.400 -0.028 0.000 2.280 200 K HA -0.102 4.219 4.320 0.001 0.000 0.202 200 K C 1.035 177.622 176.600 -0.022 0.000 1.047 200 K CA 0.838 57.110 56.287 -0.025 0.000 0.942 200 K CB -0.841 31.646 32.500 -0.023 0.000 0.739 200 K HN 0.520 nan 8.250 nan 0.000 0.457 201 N N 1.215 119.916 118.700 0.002 0.000 2.376 201 N HA 0.011 4.751 4.740 0.001 0.000 0.249 201 N C -0.865 174.527 175.510 -0.197 0.000 1.140 201 N CA -0.284 52.766 53.050 0.000 0.000 0.870 201 N CB 0.371 38.952 38.487 0.156 0.000 1.124 201 N HN -0.208 nan 8.380 nan 0.000 0.505 202 K N 0.745 121.056 120.400 -0.149 0.000 3.834 202 K HA -0.230 4.090 4.320 0.001 0.000 0.276 202 K C -0.404 175.996 176.600 -0.333 0.000 0.850 202 K CA 0.897 57.072 56.287 -0.187 0.000 0.704 202 K CB -1.570 30.838 32.500 -0.153 0.000 1.644 202 K HN 0.631 nan 8.250 nan 0.000 0.440 203 H N -1.915 117.142 119.070 -0.021 0.000 3.046 203 H HA 0.393 4.950 4.556 0.001 0.000 0.262 203 H C 0.513 175.844 175.328 0.006 0.000 1.044 203 H CA 0.157 56.203 56.048 -0.002 0.000 1.209 203 H CB 0.589 30.351 29.762 0.000 0.000 1.507 203 H HN 0.314 nan 8.280 nan 0.000 0.507 204 M N 0.177 119.815 119.600 0.064 0.000 2.682 204 M HA 0.325 4.806 4.480 0.001 0.000 0.272 204 M C -1.761 174.523 176.300 -0.027 0.000 1.232 204 M CA -0.842 54.469 55.300 0.019 0.000 0.849 204 M CB 2.014 34.628 32.600 0.022 0.000 1.695 204 M HN -0.090 nan 8.290 nan 0.000 0.481 205 N N 1.068 119.737 118.700 -0.051 0.000 2.372 205 N HA 0.478 5.218 4.740 0.001 0.000 0.285 205 N C 0.019 175.483 175.510 -0.077 0.000 1.008 205 N CA -0.166 52.851 53.050 -0.056 0.000 0.880 205 N CB 1.832 40.290 38.487 -0.048 0.000 1.239 205 N HN 0.794 nan 8.380 nan 0.000 0.484 206 A N 1.194 123.978 122.820 -0.060 0.000 2.076 206 A HA -0.197 4.124 4.320 0.001 0.000 0.220 206 A C 1.459 179.010 177.584 -0.054 0.000 1.160 206 A CA 1.614 53.618 52.037 -0.056 0.000 0.653 206 A CB -0.283 18.694 19.000 -0.038 0.000 0.801 206 A HN 0.801 nan 8.150 nan 0.000 0.455 207 D N -1.199 119.170 120.400 -0.051 0.000 2.346 207 D HA -0.031 4.610 4.640 0.001 0.000 0.206 207 D C -0.008 176.259 176.300 -0.054 0.000 1.001 207 D CA 0.621 54.597 54.000 -0.041 0.000 0.871 207 D CB -0.705 40.078 40.800 -0.028 0.000 0.943 207 D HN 0.226 nan 8.370 nan 0.000 0.518 208 T N 2.429 116.933 114.554 -0.084 0.000 2.923 208 T HA 0.119 4.470 4.350 0.001 0.000 0.304 208 T C 0.024 174.663 174.700 -0.101 0.000 1.044 208 T CA 0.503 62.542 62.100 -0.102 0.000 1.141 208 T CB 0.771 69.543 68.868 -0.160 0.000 1.023 208 T HN 0.447 nan 8.240 nan 0.000 0.533 209 D N 0.848 121.206 120.400 -0.070 0.000 2.687 209 D HA 0.173 4.813 4.640 0.001 0.000 0.264 209 D C 0.877 177.150 176.300 -0.044 0.000 1.091 209 D CA -1.039 52.940 54.000 -0.035 0.000 1.123 209 D CB 0.116 40.926 40.800 0.017 0.000 1.407 209 D HN 0.330 nan 8.370 nan 0.000 0.591 210 Y N 0.693 120.938 120.300 -0.093 0.000 2.081 210 Y HA -0.235 4.315 4.550 0.001 0.000 0.280 210 Y C 2.429 178.316 175.900 -0.022 0.000 1.163 210 Y CA 2.785 60.836 58.100 -0.083 0.000 1.135 210 Y CB -0.333 38.111 38.460 -0.028 0.000 0.970 210 Y HN 0.354 nan 8.280 nan 0.000 0.498 211 S N 0.458 116.268 115.700 0.184 0.000 2.348 211 S HA -0.209 4.262 4.470 0.001 0.000 0.221 211 S C 2.064 176.683 174.600 0.030 0.000 1.033 211 S CA 1.725 60.001 58.200 0.125 0.000 1.010 211 S CB -0.632 62.638 63.200 0.116 0.000 0.891 211 S HN 0.476 nan 8.310 nan 0.000 0.442 212 I N 1.948 122.522 120.570 0.007 0.000 2.163 212 I HA -0.250 3.921 4.170 0.001 0.000 0.243 212 I C 2.741 178.841 176.117 -0.028 0.000 1.085 212 I CA 1.348 62.641 61.300 -0.011 0.000 1.347 212 I CB -0.584 37.404 38.000 -0.020 0.000 1.044 212 I HN 0.289 nan 8.210 nan 0.000 0.408 213 A N 0.004 122.776 122.820 -0.080 0.000 1.968 213 A HA -0.206 4.115 4.320 0.001 0.000 0.217 213 A C 2.310 179.855 177.584 -0.065 0.000 1.169 213 A CA 1.479 53.467 52.037 -0.081 0.000 0.638 213 A CB -0.514 18.398 19.000 -0.147 0.000 0.812 213 A HN 0.469 nan 8.150 nan 0.000 0.446 214 E N -0.021 120.096 120.200 -0.138 0.000 2.031 214 E HA -0.129 4.222 4.350 0.001 0.000 0.193 214 E C 2.233 178.861 176.600 0.047 0.000 0.994 214 E CA 1.021 57.371 56.400 -0.083 0.000 0.800 214 E CB -0.249 29.402 29.700 -0.082 0.000 0.752 214 E HN 0.527 nan 8.360 nan 0.000 0.447 215 A N 1.396 124.239 122.820 0.039 0.000 1.865 215 A HA -0.207 4.114 4.320 0.001 0.000 0.217 215 A C 2.444 180.057 177.584 0.049 0.000 1.191 215 A CA 2.261 54.326 52.037 0.047 0.000 0.623 215 A CB -1.094 17.926 19.000 0.033 0.000 0.826 215 A HN 0.430 nan 8.150 nan 0.000 0.444 216 A N -1.357 121.493 122.820 0.049 0.000 1.892 216 A HA -0.157 4.164 4.320 0.001 0.000 0.218 216 A C 2.138 179.765 177.584 0.072 0.000 1.188 216 A CA 1.930 53.998 52.037 0.050 0.000 0.631 216 A CB -0.788 18.243 19.000 0.051 0.000 0.822 216 A HN 0.789 nan 8.150 nan 0.000 0.447 217 F N 0.826 120.760 119.950 -0.027 0.000 2.206 217 F HA -0.068 4.460 4.527 0.003 0.000 0.298 217 F C 2.005 177.787 175.800 -0.029 0.000 1.090 217 F CA 1.786 59.771 58.000 -0.025 0.000 1.323 217 F CB -0.348 38.628 39.000 -0.040 0.000 1.028 217 F HN 0.303 nan 8.300 nan 0.000 0.492 218 N N -0.159 118.627 118.700 0.143 0.000 2.188 218 N HA -0.177 4.563 4.740 0.001 0.000 0.184 218 N C 1.442 176.922 175.510 -0.050 0.000 1.018 218 N CA 0.667 53.749 53.050 0.054 0.000 0.858 218 N CB -0.121 38.433 38.487 0.113 0.000 0.989 218 N HN 0.019 nan 8.380 nan 0.000 0.426 219 K N 0.408 120.784 120.400 -0.041 0.000 2.439 219 K HA 0.029 4.350 4.320 0.001 0.000 0.197 219 K C 0.911 177.457 176.600 -0.090 0.000 1.041 219 K CA 0.477 56.735 56.287 -0.048 0.000 0.970 219 K CB -0.248 32.239 32.500 -0.021 0.000 0.773 219 K HN 0.262 nan 8.250 nan 0.000 0.479 220 G N 0.245 108.943 108.800 -0.169 0.000 2.157 220 G HA2 -0.289 3.671 3.960 0.001 0.000 0.248 220 G HA3 -0.289 3.671 3.960 0.001 0.000 0.248 220 G C 0.483 175.302 174.900 -0.135 0.000 0.979 220 G CA 0.538 45.518 45.100 -0.200 0.000 0.650 220 G HN 0.511 nan 8.290 nan 0.000 0.529 221 E N 0.001 120.149 120.200 -0.087 0.000 2.481 221 E HA 0.084 4.435 4.350 0.001 0.000 0.195 221 E C 0.382 176.974 176.600 -0.013 0.000 1.047 221 E CA 1.066 57.443 56.400 -0.039 0.000 0.867 221 E CB 0.217 29.908 29.700 -0.014 0.000 0.858 221 E HN 0.504 nan 8.360 nan 0.000 0.513 222 T N -0.095 114.452 114.554 -0.011 0.000 2.886 222 T HA 0.432 4.783 4.350 0.001 0.000 0.292 222 T C 0.519 175.261 174.700 0.069 0.000 1.012 222 T CA -0.431 61.710 62.100 0.068 0.000 0.982 222 T CB 1.940 70.903 68.868 0.158 0.000 1.018 222 T HN -0.010 nan 8.240 nan 0.000 0.451 223 A N 2.716 125.605 122.820 0.115 0.000 2.067 223 A HA 0.374 4.695 4.320 0.001 0.000 0.217 223 A C 0.705 178.489 177.584 0.333 0.000 1.156 223 A CA 0.831 52.956 52.037 0.146 0.000 0.683 223 A CB -0.230 18.843 19.000 0.122 0.000 0.808 223 A HN 0.759 nan 8.150 nan 0.000 0.455 224 M N -2.295 117.526 119.600 0.368 0.000 2.569 224 M HA 0.457 4.937 4.480 0.001 0.000 0.279 224 M C -0.735 175.707 176.300 0.237 0.000 1.253 224 M CA -0.235 55.271 55.300 0.343 0.000 0.867 224 M CB 2.566 35.271 32.600 0.175 0.000 1.727 224 M HN 0.060 nan 8.290 nan 0.000 0.467 225 T N 1.026 115.575 114.554 -0.009 0.000 2.787 225 T HA 0.795 5.145 4.350 0.001 0.000 0.297 225 T C -1.980 172.672 174.700 -0.081 0.000 1.221 225 T CA -0.525 61.532 62.100 -0.072 0.000 1.006 225 T CB 1.510 70.182 68.868 -0.326 0.000 1.328 225 T HN 0.568 nan 8.240 nan 0.000 0.509 226 I N 3.020 123.599 120.570 0.016 0.000 2.447 226 I HA 0.529 4.700 4.170 0.001 0.000 0.287 226 I C -0.115 176.117 176.117 0.191 0.000 1.023 226 I CA -0.534 60.788 61.300 0.036 0.000 1.083 226 I CB 1.786 39.739 38.000 -0.079 0.000 1.245 226 I HN 0.647 nan 8.210 nan 0.000 0.434 227 N N 2.297 121.056 118.700 0.097 0.000 3.179 227 N HA 0.604 5.344 4.740 0.001 0.000 0.250 227 N C -0.788 174.565 175.510 -0.262 0.000 1.507 227 N CA -0.709 52.405 53.050 0.105 0.000 0.883 227 N CB 1.988 40.454 38.487 -0.036 0.000 1.435 227 N HN 0.603 nan 8.380 nan 0.000 0.532 228 G N -0.211 108.049 108.800 -0.899 0.000 2.531 228 G HA2 0.389 4.350 3.960 0.001 0.000 0.313 228 G HA3 0.389 4.350 3.960 0.001 0.000 0.313 228 G C -2.039 171.930 174.900 -1.552 0.000 1.238 228 G CA -1.077 43.144 45.100 -1.466 0.000 0.994 228 G HN 0.358 nan 8.290 nan 0.000 0.493 229 P HA -0.099 nan 4.420 nan 0.000 0.218 229 P C 1.403 177.996 177.300 -1.178 0.000 1.148 229 P CA 1.501 63.504 63.100 -1.829 0.000 0.822 229 P CB -0.018 30.905 31.700 -1.295 0.000 0.784 230 W N 0.355 121.383 121.300 -0.453 0.000 2.331 230 W HA -0.085 4.575 4.660 0.001 0.000 0.291 230 W C 1.982 178.416 176.519 -0.143 0.000 1.214 230 W CA 1.114 58.320 57.345 -0.233 0.000 1.228 230 W CB -1.983 27.395 29.460 -0.136 0.000 1.135 230 W HN -0.130 nan 8.180 nan 0.000 0.537 231 A N 0.342 122.943 122.820 -0.364 0.000 2.066 231 A HA -0.042 4.279 4.320 0.001 0.000 0.218 231 A C 1.646 179.237 177.584 0.010 0.000 1.157 231 A CA 1.140 53.119 52.037 -0.096 0.000 0.670 231 A CB -1.269 17.612 19.000 -0.199 0.000 0.804 231 A HN 0.440 nan 8.150 nan 0.000 0.453 232 W N 0.254 121.482 121.300 -0.120 0.000 2.342 232 W HA -0.126 4.534 4.660 0.000 0.000 0.297 232 W C 2.667 179.176 176.519 -0.017 0.000 1.213 232 W CA 0.589 57.879 57.345 -0.092 0.000 1.251 232 W CB -1.650 27.817 29.460 0.012 0.000 1.136 232 W HN 0.353 nan 8.180 nan 0.000 0.526 233 S N 0.717 116.546 115.700 0.215 0.000 2.369 233 S HA -0.240 4.230 4.470 0.001 0.000 0.225 233 S C 1.715 176.386 174.600 0.119 0.000 1.043 233 S CA 2.082 60.372 58.200 0.149 0.000 1.074 233 S CB -0.426 62.832 63.200 0.096 0.000 0.962 233 S HN 0.207 nan 8.310 nan 0.000 0.433 234 N N 1.015 119.777 118.700 0.103 0.000 2.289 234 N HA 0.034 4.775 4.740 0.001 0.000 0.184 234 N C 1.531 177.086 175.510 0.075 0.000 1.016 234 N CA 0.959 54.062 53.050 0.089 0.000 0.872 234 N CB -0.383 38.166 38.487 0.104 0.000 0.973 234 N HN 0.491 nan 8.380 nan 0.000 0.433 235 I N 0.037 120.635 120.570 0.045 0.000 2.500 235 I HA -0.115 4.056 4.170 0.001 0.000 0.252 235 I C 1.166 177.340 176.117 0.095 0.000 1.142 235 I CA 0.715 62.007 61.300 -0.014 0.000 1.451 235 I CB -0.124 37.665 38.000 -0.352 0.000 1.093 235 I HN -0.097 nan 8.210 nan 0.000 0.430 236 D N 0.654 121.146 120.400 0.152 0.000 2.263 236 D HA -0.121 4.520 4.640 0.001 0.000 0.208 236 D C 2.115 178.489 176.300 0.123 0.000 0.971 236 D CA 1.259 55.377 54.000 0.195 0.000 0.867 236 D CB -0.038 40.874 40.800 0.186 0.000 0.929 236 D HN 0.249 nan 8.370 nan 0.000 0.492 237 T N -1.028 113.584 114.554 0.096 0.000 3.031 237 T HA -0.063 4.288 4.350 0.001 0.000 0.254 237 T C 2.004 176.739 174.700 0.059 0.000 1.060 237 T CA 0.967 63.109 62.100 0.069 0.000 1.135 237 T CB 0.018 68.921 68.868 0.059 0.000 0.896 237 T HN 0.180 nan 8.240 nan 0.000 0.472 238 S N 1.178 116.915 115.700 0.063 0.000 2.453 238 S HA -0.011 4.459 4.470 0.001 0.000 0.231 238 S C 0.825 175.448 174.600 0.038 0.000 1.005 238 S CA 0.457 58.683 58.200 0.044 0.000 0.949 238 S CB -0.393 62.832 63.200 0.041 0.000 0.774 238 S HN 0.249 nan 8.310 nan 0.000 0.510 239 K N 0.872 121.313 120.400 0.067 0.000 3.974 239 K HA -0.095 4.226 4.320 0.001 0.000 0.280 239 K C -1.033 175.590 176.600 0.038 0.000 0.949 239 K CA 0.370 56.694 56.287 0.061 0.000 0.817 239 K CB -2.007 30.514 32.500 0.035 0.000 1.535 239 K HN 0.404 nan 8.250 nan 0.000 0.444 240 V N 1.441 121.396 119.914 0.068 0.000 2.630 240 V HA 0.266 4.387 4.120 0.001 0.000 0.305 240 V C 0.462 176.614 176.094 0.097 0.000 1.046 240 V CA -0.925 61.382 62.300 0.012 0.000 0.934 240 V CB 1.975 33.738 31.823 -0.101 0.000 1.003 240 V HN 0.407 nan 8.190 nan 0.000 0.451 241 N N 3.263 121.974 118.700 0.017 0.000 2.420 241 N HA 0.348 5.089 4.740 0.001 0.000 0.249 241 N C -1.137 174.359 175.510 -0.023 0.000 1.033 241 N CA -0.257 52.772 53.050 -0.035 0.000 0.944 241 N CB 0.394 38.838 38.487 -0.073 0.000 1.113 241 N HN 0.610 nan 8.380 nan 0.000 0.502 242 Y N 0.543 120.758 120.300 -0.142 0.000 2.545 242 Y HA 0.858 5.408 4.550 -0.001 0.000 0.348 242 Y C 0.080 175.754 175.900 -0.378 0.000 1.002 242 Y CA -1.387 56.584 58.100 -0.215 0.000 1.039 242 Y CB 0.906 39.387 38.460 0.034 0.000 1.271 242 Y HN 0.348 nan 8.280 nan 0.000 0.467 243 G N 0.947 109.367 108.800 -0.634 0.000 2.568 243 G HA2 0.621 4.581 3.960 0.001 0.000 0.313 243 G HA3 0.621 4.581 3.960 0.001 0.000 0.313 243 G C -1.931 172.830 174.900 -0.231 0.000 1.227 243 G CA -1.209 43.551 45.100 -0.566 0.000 0.979 243 G HN 0.672 nan 8.290 nan 0.000 0.486 244 V N 0.010 119.873 119.914 -0.086 0.000 2.487 244 V HA 0.762 4.883 4.120 0.001 0.000 0.298 244 V C 0.195 176.337 176.094 0.080 0.000 1.028 244 V CA -0.382 61.919 62.300 0.002 0.000 0.860 244 V CB 1.422 33.151 31.823 -0.157 0.000 0.991 244 V HN 0.986 nan 8.190 nan 0.000 0.427 245 T N 2.735 117.364 114.554 0.125 0.000 2.647 245 T HA 0.524 4.874 4.350 0.001 0.000 0.295 245 T C -0.906 173.808 174.700 0.024 0.000 1.126 245 T CA -0.335 61.810 62.100 0.075 0.000 1.040 245 T CB 1.843 70.775 68.868 0.107 0.000 1.472 245 T HN 0.294 nan 8.240 nan 0.000 0.500 246 V N 3.221 123.130 119.914 -0.009 0.000 2.599 246 V HA 0.159 4.279 4.120 0.001 0.000 0.300 246 V C 0.433 176.490 176.094 -0.063 0.000 1.034 246 V CA -0.310 61.974 62.300 -0.027 0.000 1.115 246 V CB 0.240 32.042 31.823 -0.035 0.000 0.934 246 V HN 0.602 nan 8.190 nan 0.000 0.485 247 L N 8.752 129.941 121.223 -0.057 0.000 2.499 247 L HA 0.213 4.553 4.340 0.001 0.000 0.281 247 L C -1.789 174.998 176.870 -0.138 0.000 1.234 247 L CA -1.147 53.629 54.840 -0.106 0.000 0.839 247 L CB -0.415 41.625 42.059 -0.031 0.000 1.104 247 L HN 0.484 nan 8.230 nan 0.000 0.500 248 P HA 0.195 nan 4.420 nan 0.000 0.274 248 P C -0.640 176.642 177.300 -0.030 0.000 1.237 248 P CA -0.563 62.364 63.100 -0.288 0.000 0.793 248 P CB 0.293 31.617 31.700 -0.626 0.000 0.977 249 T N -1.413 113.169 114.554 0.046 0.000 2.849 249 T HA 0.513 4.863 4.350 0.001 0.000 0.284 249 T C -0.799 174.106 174.700 0.342 0.000 1.004 249 T CA -0.294 61.895 62.100 0.150 0.000 1.021 249 T CB 0.152 69.047 68.868 0.044 0.000 1.013 249 T HN 0.249 nan 8.240 nan 0.000 0.527 250 F N 1.629 121.612 119.950 0.054 0.000 2.579 250 F HA 0.468 4.996 4.527 0.001 0.000 0.325 250 F C 0.308 176.040 175.800 -0.113 0.000 1.162 250 F CA -1.311 56.641 58.000 -0.079 0.000 0.946 250 F CB 1.119 39.972 39.000 -0.245 0.000 1.211 250 F HN 0.913 nan 8.300 nan 0.000 0.447 251 K N 4.605 124.665 120.400 -0.566 0.000 3.077 251 K HA -0.204 4.116 4.320 0.001 0.000 0.264 251 K C 0.960 177.408 176.600 -0.253 0.000 1.008 251 K CA 0.850 56.831 56.287 -0.509 0.000 0.740 251 K CB -1.667 30.386 32.500 -0.746 0.000 1.273 251 K HN 1.448 nan 8.250 nan 0.000 0.477 252 G N -0.463 108.247 108.800 -0.150 0.000 2.189 252 G HA2 -0.338 3.622 3.960 0.001 0.000 0.267 252 G HA3 -0.338 3.622 3.960 0.001 0.000 0.267 252 G C -0.035 174.831 174.900 -0.057 0.000 0.975 252 G CA 0.933 45.982 45.100 -0.084 0.000 0.644 252 G HN 0.388 nan 8.290 nan 0.000 0.537 253 Q N 0.659 120.425 119.800 -0.056 0.000 2.235 253 Q HA 0.533 4.874 4.340 0.001 0.000 0.256 253 Q C -2.570 173.445 176.000 0.024 0.000 0.951 253 Q CA -2.510 53.279 55.803 -0.023 0.000 0.890 253 Q CB 1.625 30.345 28.738 -0.031 0.000 1.279 253 Q HN 0.253 nan 8.270 nan 0.000 0.444 254 P HA 0.037 nan 4.420 nan 0.000 0.269 254 P C -0.323 177.007 177.300 0.051 0.000 1.209 254 P CA 0.033 63.154 63.100 0.034 0.000 0.776 254 P CB 0.566 32.274 31.700 0.013 0.000 0.876 255 S N 1.640 117.390 115.700 0.083 0.000 2.564 255 S HA 0.144 4.614 4.470 0.001 0.000 0.278 255 S C 0.242 174.850 174.600 0.014 0.000 1.333 255 S CA -0.200 58.048 58.200 0.080 0.000 1.048 255 S CB -0.074 63.236 63.200 0.183 0.000 0.900 255 S HN 0.258 nan 8.310 nan 0.000 0.505 256 K N 3.485 123.861 120.400 -0.040 0.000 2.540 256 K HA 0.305 4.626 4.320 0.001 0.000 0.218 256 K C -2.664 173.942 176.600 0.010 0.000 1.017 256 K CA -1.713 54.561 56.287 -0.021 0.000 1.029 256 K CB 1.191 33.662 32.500 -0.048 0.000 1.348 256 K HN 0.368 nan 8.250 nan 0.000 0.508 257 P HA 0.021 nan 4.420 nan 0.000 0.271 257 P C -0.601 176.862 177.300 0.272 0.000 1.218 257 P CA -0.338 62.832 63.100 0.116 0.000 0.780 257 P CB 0.537 32.254 31.700 0.029 0.000 0.901 258 F N 1.863 121.974 119.950 0.269 0.000 2.472 258 F HA 0.090 4.617 4.527 0.001 0.000 0.364 258 F C 0.402 176.330 175.800 0.212 0.000 1.090 258 F CA -0.675 57.483 58.000 0.263 0.000 1.188 258 F CB 0.196 39.367 39.000 0.285 0.000 1.105 258 F HN -0.029 nan 8.300 nan 0.000 0.536 259 V N 4.689 124.867 119.914 0.441 0.000 2.461 259 V HA 0.596 4.716 4.120 0.001 0.000 0.275 259 V C 0.604 176.904 176.094 0.345 0.000 1.047 259 V CA -0.609 61.881 62.300 0.317 0.000 0.955 259 V CB 0.830 32.791 31.823 0.230 0.000 0.988 259 V HN 0.846 nan 8.190 nan 0.000 0.471 260 G N 2.963 111.951 108.800 0.314 0.000 2.432 260 G HA2 0.615 4.575 3.960 0.001 0.000 0.331 260 G HA3 0.615 4.575 3.960 0.001 0.000 0.331 260 G C -1.241 173.805 174.900 0.242 0.000 1.170 260 G CA -0.562 44.711 45.100 0.287 0.000 0.943 260 G HN 0.538 nan 8.290 nan 0.000 0.483 261 V N 2.527 122.638 119.914 0.327 0.000 2.350 261 V HA 0.244 4.365 4.120 0.001 0.000 0.285 261 V C -0.007 176.111 176.094 0.040 0.000 1.014 261 V CA -0.729 61.623 62.300 0.088 0.000 0.831 261 V CB 1.159 32.914 31.823 -0.115 0.000 1.000 261 V HN 0.725 nan 8.190 nan 0.000 0.433 262 L N 5.989 127.209 121.223 -0.005 0.000 2.462 262 L HA 0.411 4.752 4.340 0.001 0.000 0.272 262 L C 0.275 177.155 176.870 0.017 0.000 1.166 262 L CA 1.384 56.203 54.840 -0.034 0.000 0.880 262 L CB 0.629 42.687 42.059 -0.002 0.000 1.142 262 L HN 0.702 nan 8.230 nan 0.000 0.473 263 S N 3.321 119.037 115.700 0.027 0.000 2.599 263 S HA 0.909 5.380 4.470 0.001 0.000 0.287 263 S C -0.894 173.764 174.600 0.098 0.000 1.105 263 S CA -0.358 57.915 58.200 0.122 0.000 0.899 263 S CB 1.861 65.236 63.200 0.292 0.000 1.100 263 S HN 0.930 nan 8.310 nan 0.000 0.482 264 A N 1.111 123.877 122.820 -0.091 0.000 2.319 264 A HA 0.814 5.135 4.320 0.001 0.000 0.310 264 A C 0.036 177.513 177.584 -0.179 0.000 1.152 264 A CA -0.593 51.144 52.037 -0.500 0.000 0.783 264 A CB 0.743 19.112 19.000 -1.051 0.000 1.184 264 A HN 0.928 nan 8.150 nan 0.000 0.474 265 G N 1.052 109.681 108.800 -0.285 0.000 2.453 265 G HA2 0.597 4.558 3.960 0.001 0.000 0.323 265 G HA3 0.597 4.558 3.960 0.001 0.000 0.323 265 G C -0.821 173.936 174.900 -0.239 0.000 1.198 265 G CA -0.627 44.269 45.100 -0.340 0.000 0.959 265 G HN 0.660 nan 8.290 nan 0.000 0.482 266 I N 1.894 122.379 120.570 -0.142 0.000 2.321 266 I HA 0.137 4.308 4.170 0.001 0.000 0.291 266 I C 0.277 176.359 176.117 -0.059 0.000 0.998 266 I CA -0.942 60.313 61.300 -0.074 0.000 1.227 266 I CB 1.361 39.354 38.000 -0.011 0.000 1.368 266 I HN 0.340 nan 8.210 nan 0.000 0.466 267 N N 4.564 123.245 118.700 -0.031 0.000 2.293 267 N HA -0.068 4.673 4.740 0.001 0.000 0.253 267 N C 1.029 176.531 175.510 -0.012 0.000 1.248 267 N CA 0.626 53.691 53.050 0.025 0.000 0.845 267 N CB 1.194 39.689 38.487 0.013 0.000 1.073 267 N HN 0.798 nan 8.380 nan 0.000 0.464 268 A N 3.819 126.631 122.820 -0.013 0.000 1.940 268 A HA -0.064 4.257 4.320 0.001 0.000 0.219 268 A C 1.441 179.003 177.584 -0.037 0.000 1.176 268 A CA 1.952 53.973 52.037 -0.027 0.000 0.631 268 A CB -0.455 18.524 19.000 -0.036 0.000 0.814 268 A HN 0.760 nan 8.150 nan 0.000 0.446 269 A N -1.044 121.744 122.820 -0.054 0.000 2.708 269 A HA 0.651 4.972 4.320 0.001 0.000 0.293 269 A C 0.790 178.343 177.584 -0.052 0.000 1.303 269 A CA 0.597 52.600 52.037 -0.057 0.000 0.949 269 A CB -1.066 17.887 19.000 -0.079 0.000 1.121 269 A HN 0.758 nan 8.150 nan 0.000 0.542 270 S N 1.210 116.886 115.700 -0.040 0.000 2.465 270 S HA 0.545 5.016 4.470 0.001 0.000 0.279 270 S C -1.214 173.374 174.600 -0.020 0.000 1.201 270 S CA -1.605 56.575 58.200 -0.033 0.000 1.053 270 S CB 0.293 63.478 63.200 -0.026 0.000 0.953 270 S HN 0.103 nan 8.310 nan 0.000 0.488 271 P HA 0.010 nan 4.420 nan 0.000 0.237 271 P C -0.068 177.233 177.300 0.002 0.000 1.178 271 P CA 0.574 63.669 63.100 -0.009 0.000 0.766 271 P CB -0.021 31.672 31.700 -0.011 0.000 0.876 272 N N -0.721 117.984 118.700 0.008 0.000 2.644 272 N HA 0.132 4.873 4.740 0.001 0.000 0.313 272 N C 0.350 175.878 175.510 0.029 0.000 1.863 272 N CA -0.435 52.630 53.050 0.025 0.000 0.918 272 N CB 0.429 38.938 38.487 0.036 0.000 1.320 272 N HN 0.015 nan 8.380 nan 0.000 0.490 273 K N 0.192 120.604 120.400 0.019 0.000 2.442 273 K HA -0.163 4.158 4.320 0.001 0.000 0.198 273 K C 1.382 177.999 176.600 0.029 0.000 1.044 273 K CA 0.966 57.265 56.287 0.020 0.000 0.948 273 K CB 0.307 32.814 32.500 0.012 0.000 0.762 273 K HN 0.193 nan 8.250 nan 0.000 0.472 274 E N 1.377 121.597 120.200 0.034 0.000 2.051 274 E HA -0.087 4.263 4.350 0.001 0.000 0.189 274 E C 1.679 178.318 176.600 0.065 0.000 0.979 274 E CA 0.913 57.337 56.400 0.040 0.000 0.803 274 E CB -0.112 29.611 29.700 0.038 0.000 0.761 274 E HN 0.062 nan 8.360 nan 0.000 0.451 275 L N 0.667 121.947 121.223 0.094 0.000 2.046 275 L HA -0.046 4.295 4.340 0.001 0.000 0.208 275 L C 2.432 179.371 176.870 0.116 0.000 1.077 275 L CA 1.850 56.796 54.840 0.177 0.000 0.747 275 L CB -1.032 41.135 42.059 0.180 0.000 0.896 275 L HN 0.217 nan 8.230 nan 0.000 0.432 276 A N -0.530 122.324 122.820 0.057 0.000 1.858 276 A HA -0.261 4.060 4.320 0.001 0.000 0.216 276 A C 2.423 179.987 177.584 -0.034 0.000 1.190 276 A CA 1.946 53.998 52.037 0.025 0.000 0.617 276 A CB -0.564 18.453 19.000 0.029 0.000 0.827 276 A HN 0.366 nan 8.150 nan 0.000 0.443 277 K N -0.705 119.681 120.400 -0.023 0.000 2.113 277 K HA -0.224 4.097 4.320 0.001 0.000 0.208 277 K C 1.998 178.491 176.600 -0.178 0.000 1.047 277 K CA 1.646 57.885 56.287 -0.081 0.000 0.928 277 K CB -0.132 32.359 32.500 -0.015 0.000 0.716 277 K HN 0.403 nan 8.250 nan 0.000 0.446 278 E N 0.275 120.425 120.200 -0.083 0.000 2.017 278 E HA -0.189 4.162 4.350 0.001 0.000 0.193 278 E C 1.803 178.303 176.600 -0.167 0.000 0.997 278 E CA 1.129 57.492 56.400 -0.062 0.000 0.804 278 E CB -0.374 29.426 29.700 0.167 0.000 0.757 278 E HN 0.331 nan 8.360 nan 0.000 0.448 279 F N 0.713 120.419 119.950 -0.407 0.000 2.216 279 F HA -0.162 4.365 4.527 0.001 0.000 0.300 279 F C 2.014 177.595 175.800 -0.365 0.000 1.085 279 F CA 0.754 58.390 58.000 -0.607 0.000 1.326 279 F CB -0.150 38.266 39.000 -0.973 0.000 1.027 279 F HN 0.009 nan 8.300 nan 0.000 0.497 280 L N 0.276 121.138 121.223 -0.601 0.000 2.127 280 L HA -0.045 4.296 4.340 0.001 0.000 0.203 280 L C 2.278 178.729 176.870 -0.698 0.000 1.080 280 L CA 1.655 56.054 54.840 -0.735 0.000 0.768 280 L CB -1.019 40.587 42.059 -0.754 0.000 0.924 280 L HN 0.156 nan 8.230 nan 0.000 0.444 281 E N -1.128 118.657 120.200 -0.692 0.000 2.170 281 E HA -0.072 4.279 4.350 0.001 0.000 0.191 281 E C 1.505 177.899 176.600 -0.343 0.000 0.981 281 E CA 0.983 56.994 56.400 -0.649 0.000 0.830 281 E CB -0.005 29.166 29.700 -0.880 0.000 0.775 281 E HN 0.564 nan 8.360 nan 0.000 0.470 282 N N -0.771 117.685 118.700 -0.405 0.000 2.439 282 N HA -0.009 4.732 4.740 0.001 0.000 0.176 282 N C 0.987 176.188 175.510 -0.514 0.000 1.029 282 N CA 0.502 53.269 53.050 -0.472 0.000 0.886 282 N CB 0.245 38.331 38.487 -0.668 0.000 1.057 282 N HN 0.038 nan 8.380 nan 0.000 0.437 283 Y N -0.075 120.147 120.300 -0.131 0.000 2.464 283 Y HA 0.295 4.846 4.550 0.001 0.000 0.288 283 Y C 1.748 177.514 175.900 -0.223 0.000 1.133 283 Y CA -0.203 57.850 58.100 -0.079 0.000 1.223 283 Y CB -0.509 38.076 38.460 0.209 0.000 1.187 283 Y HN -0.048 nan 8.280 nan 0.000 0.539 284 L N -0.367 120.627 121.223 -0.382 0.000 2.084 284 L HA 0.130 4.470 4.340 0.001 0.000 0.202 284 L C 0.789 177.559 176.870 -0.166 0.000 1.074 284 L CA 1.330 55.973 54.840 -0.328 0.000 0.757 284 L CB -0.405 41.317 42.059 -0.562 0.000 0.918 284 L HN 0.035 nan 8.230 nan 0.000 0.444 285 L N 1.521 122.650 121.223 -0.156 0.000 2.511 285 L HA 0.165 4.506 4.340 0.001 0.000 0.239 285 L C -0.327 176.556 176.870 0.022 0.000 1.400 285 L CA -0.077 54.751 54.840 -0.020 0.000 1.226 285 L CB -1.232 40.881 42.059 0.090 0.000 1.475 285 L HN 0.413 nan 8.230 nan 0.000 0.428 286 T N -5.880 108.661 114.554 -0.021 0.000 2.864 286 T HA 0.279 4.630 4.350 0.001 0.000 0.299 286 T C 0.439 175.095 174.700 -0.074 0.000 1.166 286 T CA -0.870 61.227 62.100 -0.005 0.000 1.007 286 T CB 1.810 70.697 68.868 0.032 0.000 1.219 286 T HN -0.061 nan 8.240 nan 0.000 0.506 287 D N 0.220 120.591 120.400 -0.049 0.000 2.144 287 D HA -0.070 4.571 4.640 0.001 0.000 0.199 287 D C 1.917 178.068 176.300 -0.249 0.000 0.984 287 D CA 1.119 55.039 54.000 -0.132 0.000 0.834 287 D CB 0.144 40.964 40.800 0.034 0.000 0.955 287 D HN 0.583 nan 8.370 nan 0.000 0.465 288 E N -0.060 120.075 120.200 -0.108 0.000 2.072 288 E HA -0.029 4.321 4.350 0.001 0.000 0.190 288 E C 2.289 178.831 176.600 -0.096 0.000 0.982 288 E CA 0.975 57.329 56.400 -0.077 0.000 0.803 288 E CB -0.563 29.139 29.700 0.003 0.000 0.755 288 E HN 0.328 nan 8.360 nan 0.000 0.453 289 G N 1.637 110.392 108.800 -0.075 0.000 2.402 289 G HA2 -0.180 3.780 3.960 0.001 0.000 0.216 289 G HA3 -0.180 3.780 3.960 0.001 0.000 0.216 289 G C 1.748 176.569 174.900 -0.133 0.000 1.162 289 G CA 0.337 45.400 45.100 -0.061 0.000 0.777 289 G HN 0.110 nan 8.290 nan 0.000 0.539 290 L N 0.094 121.163 121.223 -0.257 0.000 2.093 290 L HA -0.012 4.329 4.340 0.001 0.000 0.208 290 L C 2.759 179.376 176.870 -0.422 0.000 1.085 290 L CA 1.182 55.816 54.840 -0.344 0.000 0.755 290 L CB -0.402 41.406 42.059 -0.418 0.000 0.904 290 L HN 0.309 nan 8.230 nan 0.000 0.435 291 E N 0.794 120.667 120.200 -0.545 0.000 2.110 291 E HA -0.233 4.118 4.350 0.001 0.000 0.193 291 E C 2.152 178.708 176.600 -0.073 0.000 0.988 291 E CA 1.284 57.537 56.400 -0.245 0.000 0.804 291 E CB 0.151 29.760 29.700 -0.152 0.000 0.745 291 E HN 0.442 nan 8.360 nan 0.000 0.458 292 A N 0.627 123.403 122.820 -0.074 0.000 1.902 292 A HA -0.138 4.183 4.320 0.001 0.000 0.217 292 A C 2.425 179.999 177.584 -0.016 0.000 1.181 292 A CA 1.644 53.665 52.037 -0.025 0.000 0.623 292 A CB -0.631 18.363 19.000 -0.011 0.000 0.818 292 A HN 0.205 nan 8.150 nan 0.000 0.443 293 V N 0.496 120.396 119.914 -0.023 0.000 2.307 293 V HA -0.224 3.897 4.120 0.001 0.000 0.245 293 V C 2.363 178.463 176.094 0.011 0.000 1.045 293 V CA 2.209 64.501 62.300 -0.014 0.000 1.024 293 V CB -1.251 30.564 31.823 -0.013 0.000 0.651 293 V HN 0.673 nan 8.190 nan 0.000 0.449 294 N N 1.232 119.961 118.700 0.048 0.000 2.120 294 N HA -0.230 4.510 4.740 0.001 0.000 0.188 294 N C 1.844 177.408 175.510 0.090 0.000 1.024 294 N CA 1.912 55.025 53.050 0.105 0.000 0.852 294 N CB -0.309 38.312 38.487 0.224 0.000 1.003 294 N HN 0.689 nan 8.380 nan 0.000 0.424 295 K N -0.718 119.725 120.400 0.072 0.000 2.209 295 K HA -0.138 4.183 4.320 0.001 0.000 0.204 295 K C 1.398 178.019 176.600 0.035 0.000 1.048 295 K CA 1.568 57.892 56.287 0.062 0.000 0.940 295 K CB -0.110 32.421 32.500 0.052 0.000 0.729 295 K HN 0.136 nan 8.250 nan 0.000 0.451 296 D N 0.866 121.269 120.400 0.005 0.000 2.106 296 D HA -0.017 4.624 4.640 0.001 0.000 0.203 296 D C -0.172 176.114 176.300 -0.023 0.000 0.977 296 D CA 1.172 55.149 54.000 -0.038 0.000 0.844 296 D CB 0.370 41.115 40.800 -0.091 0.000 1.002 296 D HN 0.160 nan 8.370 nan 0.000 0.461 297 K N -0.055 120.341 120.400 -0.006 0.000 2.553 297 K HA 0.348 4.669 4.320 0.001 0.000 0.250 297 K C -2.715 173.903 176.600 0.031 0.000 0.953 297 K CA -1.908 54.391 56.287 0.021 0.000 0.800 297 K CB 2.742 35.251 32.500 0.014 0.000 1.243 297 K HN -0.115 nan 8.250 nan 0.000 0.435 298 P HA -0.095 nan 4.420 nan 0.000 0.261 298 P C 0.399 177.670 177.300 -0.048 0.000 1.165 298 P CA 0.344 63.435 63.100 -0.014 0.000 0.759 298 P CB 0.573 32.197 31.700 -0.128 0.000 0.772 299 L N 1.591 122.826 121.223 0.020 0.000 2.131 299 L HA 0.157 4.498 4.340 0.001 0.000 0.206 299 L C 1.323 178.201 176.870 0.014 0.000 1.087 299 L CA 1.575 56.443 54.840 0.047 0.000 0.767 299 L CB -0.446 41.682 42.059 0.115 0.000 0.917 299 L HN 0.719 nan 8.230 nan 0.000 0.441 300 G N -2.437 106.340 108.800 -0.039 0.000 2.350 300 G HA2 0.080 4.041 3.960 0.001 0.000 0.282 300 G HA3 0.080 4.041 3.960 0.001 0.000 0.282 300 G C 0.231 175.146 174.900 0.026 0.000 1.314 300 G CA -0.347 44.727 45.100 -0.042 0.000 0.915 300 G HN 0.017 nan 8.290 nan 0.000 0.499 301 G N -0.569 108.262 108.800 0.053 0.000 2.425 301 G HA2 0.365 4.325 3.960 0.001 0.000 0.213 301 G HA3 0.365 4.325 3.960 0.001 0.000 0.213 301 G C 0.932 175.856 174.900 0.040 0.000 1.201 301 G CA 1.888 47.035 45.100 0.079 0.000 0.799 301 G HN 1.528 nan 8.290 nan 0.000 0.534 302 S N -0.481 115.237 115.700 0.029 0.000 2.482 302 S HA 0.561 5.031 4.470 0.001 0.000 0.303 302 S C -0.262 174.352 174.600 0.023 0.000 1.091 302 S CA -0.710 57.491 58.200 0.000 0.000 1.057 302 S CB 1.378 64.564 63.200 -0.024 0.000 1.031 302 S HN 0.630 nan 8.310 nan 0.000 0.485 303 V N 2.715 122.652 119.914 0.038 0.000 2.834 303 V HA 0.861 4.982 4.120 0.001 0.000 0.313 303 V C 1.235 177.381 176.094 0.086 0.000 1.060 303 V CA -0.091 62.259 62.300 0.084 0.000 0.989 303 V CB 0.693 32.612 31.823 0.160 0.000 1.041 303 V HN 0.970 nan 8.190 nan 0.000 0.459 304 A N 2.193 125.032 122.820 0.031 0.000 1.897 304 A HA 0.199 4.520 4.320 0.001 0.000 0.215 304 A C 1.278 178.897 177.584 0.058 0.000 1.181 304 A CA 0.684 52.698 52.037 -0.038 0.000 0.620 304 A CB -0.446 18.421 19.000 -0.221 0.000 0.821 304 A HN 0.802 nan 8.150 nan 0.000 0.443 305 L N 1.412 122.662 121.223 0.045 0.000 2.530 305 L HA 0.003 4.344 4.340 0.001 0.000 0.273 305 L C 0.911 177.824 176.870 0.072 0.000 1.141 305 L CA -0.067 54.788 54.840 0.024 0.000 0.905 305 L CB 0.588 42.692 42.059 0.075 0.000 1.202 305 L HN 0.454 nan 8.230 nan 0.000 0.473 306 K N 1.353 121.688 120.400 -0.108 0.000 2.113 306 K HA -0.186 4.135 4.320 0.001 0.000 0.208 306 K C 1.986 178.568 176.600 -0.031 0.000 1.047 306 K CA 1.764 57.917 56.287 -0.222 0.000 0.928 306 K CB 0.007 32.215 32.500 -0.488 0.000 0.716 306 K HN 0.782 nan 8.250 nan 0.000 0.446 307 S N 0.172 115.876 115.700 0.007 0.000 2.387 307 S HA -0.155 4.315 4.470 0.001 0.000 0.226 307 S C 2.032 176.712 174.600 0.133 0.000 1.026 307 S CA 0.551 58.784 58.200 0.056 0.000 0.972 307 S CB -0.512 62.718 63.200 0.051 0.000 0.814 307 S HN 0.350 nan 8.310 nan 0.000 0.477 308 Y N 2.658 122.978 120.300 0.034 0.000 2.263 308 Y HA 0.085 4.636 4.550 0.001 0.000 0.292 308 Y C 2.384 178.328 175.900 0.073 0.000 1.130 308 Y CA 1.544 59.674 58.100 0.050 0.000 1.179 308 Y CB -0.683 37.803 38.460 0.045 0.000 0.998 308 Y HN 0.308 nan 8.280 nan 0.000 0.532 309 E N 0.879 121.084 120.200 0.010 0.000 2.267 309 E HA -0.211 4.139 4.350 0.001 0.000 0.197 309 E C 1.835 178.427 176.600 -0.013 0.000 0.998 309 E CA 1.555 57.950 56.400 -0.008 0.000 0.830 309 E CB -0.328 29.508 29.700 0.228 0.000 0.751 309 E HN 0.619 nan 8.360 nan 0.000 0.491 310 E N -0.561 119.649 120.200 0.016 0.000 2.333 310 E HA -0.184 4.166 4.350 0.001 0.000 0.198 310 E C 1.237 177.830 176.600 -0.011 0.000 1.007 310 E CA 1.123 57.536 56.400 0.020 0.000 0.845 310 E CB 0.098 29.819 29.700 0.034 0.000 0.766 310 E HN 0.402 nan 8.360 nan 0.000 0.507 311 E N -0.487 119.672 120.200 -0.069 0.000 2.330 311 E HA -0.052 4.299 4.350 0.001 0.000 0.200 311 E C 1.511 178.049 176.600 -0.103 0.000 0.922 311 E CA 0.056 56.416 56.400 -0.066 0.000 0.935 311 E CB 0.208 29.895 29.700 -0.021 0.000 0.917 311 E HN 0.086 nan 8.360 nan 0.000 0.491 312 L N -1.107 119.988 121.223 -0.212 0.000 2.599 312 L HA 0.377 4.718 4.340 0.001 0.000 0.230 312 L C 1.498 178.327 176.870 -0.068 0.000 1.141 312 L CA 0.684 55.428 54.840 -0.160 0.000 0.877 312 L CB -0.383 41.499 42.059 -0.294 0.000 1.009 312 L HN -0.058 nan 8.230 nan 0.000 0.447 313 A N -0.340 122.450 122.820 -0.051 0.000 2.310 313 A HA 0.195 4.515 4.320 0.001 0.000 0.230 313 A C 1.929 179.510 177.584 -0.006 0.000 1.294 313 A CA 0.338 52.366 52.037 -0.014 0.000 0.898 313 A CB -0.466 18.534 19.000 -0.000 0.000 0.917 313 A HN 0.392 nan 8.150 nan 0.000 0.491 314 K N -0.029 120.365 120.400 -0.010 0.000 2.399 314 K HA 0.086 4.407 4.320 0.001 0.000 0.196 314 K C 0.082 176.673 176.600 -0.016 0.000 1.103 314 K CA 0.008 56.289 56.287 -0.010 0.000 0.986 314 K CB 0.251 32.745 32.500 -0.009 0.000 0.952 314 K HN 0.340 nan 8.250 nan 0.000 0.541 315 D N 0.702 121.093 120.400 -0.015 0.000 2.424 315 D HA 0.028 4.668 4.640 0.001 0.000 0.244 315 D C -1.820 174.449 176.300 -0.052 0.000 1.134 315 D CA -1.944 52.034 54.000 -0.036 0.000 0.881 315 D CB 1.492 42.282 40.800 -0.016 0.000 1.191 315 D HN -0.035 nan 8.370 nan 0.000 0.445 316 P HA 0.038 nan 4.420 nan 0.000 0.230 316 P C 0.714 177.940 177.300 -0.122 0.000 1.158 316 P CA 0.796 63.840 63.100 -0.093 0.000 0.769 316 P CB 0.347 31.985 31.700 -0.105 0.000 0.807 317 R N -1.156 119.221 120.500 -0.206 0.000 2.128 317 R HA 0.125 4.465 4.340 0.001 0.000 0.211 317 R C 2.089 178.397 176.300 0.014 0.000 1.067 317 R CA 0.524 56.420 56.100 -0.340 0.000 1.010 317 R CB -0.680 28.980 30.300 -1.067 0.000 0.922 317 R HN 0.075 nan 8.270 nan 0.000 0.457 318 I N 1.169 121.791 120.570 0.087 0.000 2.179 318 I HA -0.179 3.991 4.170 0.001 0.000 0.242 318 I C 2.374 178.557 176.117 0.109 0.000 1.088 318 I CA 1.561 62.982 61.300 0.202 0.000 1.357 318 I CB -1.275 36.802 38.000 0.129 0.000 1.051 318 I HN 0.157 nan 8.210 nan 0.000 0.409 319 A N 0.818 123.664 122.820 0.044 0.000 1.908 319 A HA -0.159 4.162 4.320 0.001 0.000 0.218 319 A C 2.532 180.132 177.584 0.027 0.000 1.181 319 A CA 2.170 54.220 52.037 0.022 0.000 0.627 319 A CB -0.811 18.188 19.000 -0.003 0.000 0.818 319 A HN 0.431 nan 8.150 nan 0.000 0.445 320 A N -1.255 121.584 122.820 0.031 0.000 1.969 320 A HA -0.028 4.293 4.320 0.001 0.000 0.218 320 A C 2.264 179.887 177.584 0.066 0.000 1.169 320 A CA 2.119 54.178 52.037 0.037 0.000 0.635 320 A CB -1.119 17.900 19.000 0.032 0.000 0.810 320 A HN 0.432 nan 8.150 nan 0.000 0.445 321 T N 0.131 114.754 114.554 0.115 0.000 2.746 321 T HA -0.144 4.206 4.350 0.001 0.000 0.267 321 T C 1.929 176.671 174.700 0.069 0.000 1.039 321 T CA 1.780 63.955 62.100 0.125 0.000 1.142 321 T CB -0.298 68.689 68.868 0.197 0.000 0.866 321 T HN 0.448 nan 8.240 nan 0.000 0.444 322 M N 0.461 120.092 119.600 0.052 0.000 2.229 322 M HA -0.048 4.433 4.480 0.001 0.000 0.264 322 M C 2.441 178.743 176.300 0.004 0.000 1.063 322 M CA 1.212 56.521 55.300 0.016 0.000 1.114 322 M CB -0.245 32.357 32.600 0.003 0.000 1.387 322 M HN 0.085 nan 8.290 nan 0.000 0.420 323 E N 1.032 121.239 120.200 0.011 0.000 2.047 323 E HA -0.131 4.220 4.350 0.001 0.000 0.191 323 E C 1.607 178.211 176.600 0.007 0.000 0.987 323 E CA 1.356 57.757 56.400 0.003 0.000 0.799 323 E CB -0.179 29.522 29.700 0.002 0.000 0.752 323 E HN 0.363 nan 8.360 nan 0.000 0.449 324 N N 0.076 118.787 118.700 0.018 0.000 2.244 324 N HA -0.102 4.639 4.740 0.001 0.000 0.183 324 N C 1.547 177.075 175.510 0.029 0.000 1.016 324 N CA 1.228 54.291 53.050 0.022 0.000 0.866 324 N CB -0.294 38.208 38.487 0.025 0.000 0.980 324 N HN 0.230 nan 8.380 nan 0.000 0.430 325 A N 1.234 124.072 122.820 0.030 0.000 1.902 325 A HA -0.141 4.179 4.320 0.001 0.000 0.217 325 A C 2.190 179.782 177.584 0.013 0.000 1.181 325 A CA 1.052 53.110 52.037 0.035 0.000 0.623 325 A CB -0.413 18.602 19.000 0.026 0.000 0.818 325 A HN 0.136 nan 8.150 nan 0.000 0.443 326 Q N -0.161 119.633 119.800 -0.011 0.000 2.061 326 Q HA -0.186 4.155 4.340 0.001 0.000 0.204 326 Q C 1.748 177.743 176.000 -0.008 0.000 0.984 326 Q CA 1.940 57.727 55.803 -0.028 0.000 0.846 326 Q CB -0.244 28.475 28.738 -0.031 0.000 0.902 326 Q HN 0.584 nan 8.270 nan 0.000 0.421 327 K N -0.373 120.030 120.400 0.005 0.000 2.486 327 K HA 0.063 4.383 4.320 0.001 0.000 0.194 327 K C 0.883 177.501 176.600 0.030 0.000 1.033 327 K CA 0.462 56.757 56.287 0.012 0.000 1.004 327 K CB -0.072 32.435 32.500 0.011 0.000 0.798 327 K HN 0.201 nan 8.250 nan 0.000 0.495 328 G N -0.078 108.751 108.800 0.048 0.000 2.543 328 G HA2 0.263 4.223 3.960 0.001 0.000 0.267 328 G HA3 0.263 4.223 3.960 0.001 0.000 0.267 328 G C -1.127 173.845 174.900 0.120 0.000 1.406 328 G CA -0.356 44.798 45.100 0.091 0.000 1.048 328 G HN 0.138 nan 8.290 nan 0.000 0.548 329 E N -0.795 119.530 120.200 0.209 0.000 2.290 329 E HA 0.311 4.661 4.350 0.001 0.000 0.274 329 E C -0.351 176.463 176.600 0.356 0.000 0.889 329 E CA -0.777 55.776 56.400 0.256 0.000 0.760 329 E CB 1.597 31.471 29.700 0.290 0.000 1.206 329 E HN 0.207 nan 8.360 nan 0.000 0.419 330 I N 4.338 125.055 120.570 0.245 0.000 2.710 330 I HA 0.020 4.190 4.170 0.001 0.000 0.286 330 I C 0.937 177.201 176.117 0.245 0.000 1.181 330 I CA 0.472 61.918 61.300 0.244 0.000 1.430 330 I CB 0.136 38.226 38.000 0.150 0.000 1.367 330 I HN 0.661 nan 8.210 nan 0.000 0.577 331 M N 7.314 127.006 119.600 0.153 0.000 2.240 331 M HA 0.212 4.693 4.480 0.001 0.000 0.333 331 M C -2.122 174.109 176.300 -0.115 0.000 1.110 331 M CA -1.193 53.918 55.300 -0.315 0.000 1.173 331 M CB 0.149 32.392 32.600 -0.596 0.000 1.458 331 M HN 0.287 nan 8.290 nan 0.000 0.458 332 P HA 0.110 nan 4.420 nan 0.000 0.274 332 P C -0.535 176.603 177.300 -0.271 0.000 1.237 332 P CA -0.208 62.621 63.100 -0.452 0.000 0.793 332 P CB 0.417 31.539 31.700 -0.963 0.000 0.977 333 N N 0.885 119.522 118.700 -0.105 0.000 2.177 333 N HA 0.051 4.791 4.740 0.001 0.000 0.218 333 N C 0.287 175.755 175.510 -0.069 0.000 1.182 333 N CA -0.290 52.735 53.050 -0.043 0.000 0.882 333 N CB -0.832 37.746 38.487 0.151 0.000 1.052 333 N HN 0.384 nan 8.380 nan 0.000 0.519 334 I N -2.332 118.163 120.570 -0.124 0.000 2.892 334 I HA 0.238 4.409 4.170 0.001 0.000 0.287 334 I C -1.512 174.515 176.117 -0.150 0.000 1.205 334 I CA -1.462 59.789 61.300 -0.082 0.000 1.409 334 I CB 0.336 38.216 38.000 -0.200 0.000 1.367 334 I HN -0.280 nan 8.210 nan 0.000 0.597 335 P HA -0.184 nan 4.420 nan 0.000 0.219 335 P C 0.877 178.123 177.300 -0.089 0.000 1.146 335 P CA 1.246 64.282 63.100 -0.107 0.000 0.808 335 P CB -0.112 31.557 31.700 -0.051 0.000 0.779 336 Q N -1.907 117.807 119.800 -0.144 0.000 2.482 336 Q HA 0.061 4.402 4.340 0.001 0.000 0.209 336 Q C 1.551 177.574 176.000 0.038 0.000 0.961 336 Q CA 0.629 56.385 55.803 -0.079 0.000 0.945 336 Q CB -0.752 27.909 28.738 -0.128 0.000 1.012 336 Q HN 0.275 nan 8.270 nan 0.000 0.515 337 M N 1.699 121.266 119.600 -0.055 0.000 2.213 337 M HA -0.124 4.357 4.480 0.001 0.000 0.263 337 M C 2.226 178.632 176.300 0.177 0.000 1.062 337 M CA 1.861 57.150 55.300 -0.018 0.000 1.105 337 M CB -1.025 31.484 32.600 -0.152 0.000 1.385 337 M HN 0.400 nan 8.290 nan 0.000 0.417 338 S N 0.367 116.162 115.700 0.159 0.000 2.368 338 S HA -0.046 4.425 4.470 0.001 0.000 0.224 338 S C 2.111 176.870 174.600 0.266 0.000 1.029 338 S CA 1.188 59.520 58.200 0.220 0.000 0.988 338 S CB -0.658 62.602 63.200 0.101 0.000 0.838 338 S HN 0.431 nan 8.310 nan 0.000 0.462 339 A N 1.027 123.989 122.820 0.237 0.000 1.969 339 A HA 0.120 4.441 4.320 0.001 0.000 0.218 339 A C 1.931 179.678 177.584 0.270 0.000 1.169 339 A CA 1.240 53.435 52.037 0.263 0.000 0.635 339 A CB -1.007 18.131 19.000 0.229 0.000 0.810 339 A HN 0.619 nan 8.150 nan 0.000 0.445 340 F N -0.786 119.231 119.950 0.111 0.000 2.075 340 F HA -0.177 4.351 4.527 0.001 0.000 0.297 340 F C 2.027 177.825 175.800 -0.004 0.000 1.113 340 F CA 1.779 59.747 58.000 -0.053 0.000 1.218 340 F CB -0.510 38.370 39.000 -0.201 0.000 0.984 340 F HN 0.384 nan 8.300 nan 0.000 0.472 341 W N -1.308 120.016 121.300 0.040 0.000 2.388 341 W HA -0.209 4.452 4.660 0.002 0.000 0.294 341 W C 2.420 178.920 176.519 -0.031 0.000 1.212 341 W CA 1.028 58.343 57.345 -0.050 0.000 1.271 341 W CB -0.769 28.765 29.460 0.125 0.000 1.126 341 W HN 0.199 nan 8.180 nan 0.000 0.535 342 Y N 1.174 121.576 120.300 0.170 0.000 2.163 342 Y HA -0.185 4.365 4.550 0.001 0.000 0.288 342 Y C 2.306 178.225 175.900 0.033 0.000 1.136 342 Y CA 2.014 60.169 58.100 0.093 0.000 1.147 342 Y CB -1.002 37.508 38.460 0.084 0.000 0.987 342 Y HN -0.106 nan 8.280 nan 0.000 0.509 343 A N -0.547 122.155 122.820 -0.197 0.000 1.902 343 A HA -0.134 4.187 4.320 0.001 0.000 0.217 343 A C 2.328 179.758 177.584 -0.256 0.000 1.181 343 A CA 2.108 53.981 52.037 -0.272 0.000 0.623 343 A CB -1.312 17.612 19.000 -0.127 0.000 0.818 343 A HN 0.339 nan 8.150 nan 0.000 0.443 344 V N -0.038 119.709 119.914 -0.279 0.000 2.427 344 V HA -0.229 3.891 4.120 0.001 0.000 0.248 344 V C 2.607 178.667 176.094 -0.057 0.000 1.051 344 V CA 2.196 64.374 62.300 -0.204 0.000 1.048 344 V CB -0.860 30.723 31.823 -0.399 0.000 0.666 344 V HN 0.684 nan 8.190 nan 0.000 0.456 345 R N 0.272 120.756 120.500 -0.027 0.000 2.083 345 R HA -0.185 4.155 4.340 0.001 0.000 0.237 345 R C 2.353 178.625 176.300 -0.047 0.000 1.137 345 R CA 2.336 58.452 56.100 0.026 0.000 0.951 345 R CB -0.617 29.726 30.300 0.072 0.000 0.851 345 R HN 0.541 nan 8.270 nan 0.000 0.434 346 T N 0.578 115.029 114.554 -0.171 0.000 2.708 346 T HA -0.128 4.222 4.350 0.001 0.000 0.266 346 T C 1.864 176.507 174.700 -0.096 0.000 1.037 346 T CA 1.360 63.358 62.100 -0.169 0.000 1.146 346 T CB -0.440 68.232 68.868 -0.327 0.000 0.865 346 T HN 0.482 nan 8.240 nan 0.000 0.435 347 A N 1.198 123.962 122.820 -0.093 0.000 1.865 347 A HA -0.090 4.230 4.320 0.001 0.000 0.217 347 A C 2.628 180.199 177.584 -0.021 0.000 1.191 347 A CA 1.742 53.746 52.037 -0.054 0.000 0.623 347 A CB -1.171 17.798 19.000 -0.051 0.000 0.826 347 A HN 0.350 nan 8.150 nan 0.000 0.444 348 V N 0.119 120.035 119.914 0.004 0.000 2.295 348 V HA -0.279 3.841 4.120 0.001 0.000 0.246 348 V C 2.439 178.541 176.094 0.013 0.000 1.049 348 V CA 2.078 64.395 62.300 0.028 0.000 1.024 348 V CB -0.757 31.114 31.823 0.080 0.000 0.648 348 V HN 0.561 nan 8.190 nan 0.000 0.447 349 I N 0.368 120.943 120.570 0.009 0.000 2.142 349 I HA -0.232 3.938 4.170 0.001 0.000 0.240 349 I C 2.437 178.548 176.117 -0.009 0.000 1.078 349 I CA 1.677 62.979 61.300 0.002 0.000 1.343 349 I CB -0.540 37.463 38.000 0.005 0.000 1.046 349 I HN 0.334 nan 8.210 nan 0.000 0.405 350 N N 1.101 119.790 118.700 -0.017 0.000 2.069 350 N HA -0.164 4.577 4.740 0.001 0.000 0.191 350 N C 1.845 177.345 175.510 -0.015 0.000 1.031 350 N CA 1.755 54.794 53.050 -0.018 0.000 0.852 350 N CB -0.531 37.941 38.487 -0.025 0.000 1.018 350 N HN 0.383 nan 8.380 nan 0.000 0.423 351 A N 0.721 123.532 122.820 -0.015 0.000 1.877 351 A HA 0.034 4.355 4.320 0.001 0.000 0.216 351 A C 2.320 179.894 177.584 -0.016 0.000 1.186 351 A CA 2.022 54.050 52.037 -0.015 0.000 0.620 351 A CB -1.003 17.989 19.000 -0.014 0.000 0.822 351 A HN 0.319 nan 8.150 nan 0.000 0.443 352 A N 0.143 122.954 122.820 -0.015 0.000 1.972 352 A HA -0.066 4.254 4.320 0.001 0.000 0.219 352 A C 2.362 179.933 177.584 -0.022 0.000 1.169 352 A CA 2.239 54.264 52.037 -0.021 0.000 0.635 352 A CB -0.755 18.233 19.000 -0.021 0.000 0.810 352 A HN 1.015 nan 8.150 nan 0.000 0.446 353 S N -2.384 113.306 115.700 -0.018 0.000 2.548 353 S HA 0.392 4.862 4.470 0.001 0.000 0.215 353 S C 1.374 175.966 174.600 -0.015 0.000 0.976 353 S CA 1.004 59.194 58.200 -0.017 0.000 0.908 353 S CB -0.093 63.099 63.200 -0.013 0.000 0.781 353 S HN 1.901 nan 8.310 nan 0.000 0.519 354 G N 2.272 111.063 108.800 -0.015 0.000 2.143 354 G HA2 -0.292 3.669 3.960 0.001 0.000 0.249 354 G HA3 -0.292 3.669 3.960 0.001 0.000 0.249 354 G C 0.869 175.763 174.900 -0.010 0.000 0.981 354 G CA 0.255 45.347 45.100 -0.013 0.000 0.665 354 G HN 0.545 nan 8.290 nan 0.000 0.528 355 R N -0.394 120.100 120.500 -0.010 0.000 2.189 355 R HA 0.079 4.420 4.340 0.001 0.000 0.218 355 R C 0.952 177.248 176.300 -0.007 0.000 1.074 355 R CA 1.037 57.133 56.100 -0.007 0.000 0.991 355 R CB 0.075 30.371 30.300 -0.006 0.000 0.883 355 R HN 0.582 nan 8.270 nan 0.000 0.457 356 Q N 0.056 119.850 119.800 -0.010 0.000 2.416 356 Q HA 0.206 4.547 4.340 0.001 0.000 0.281 356 Q C -0.822 175.172 176.000 -0.010 0.000 1.067 356 Q CA -0.617 55.181 55.803 -0.010 0.000 0.809 356 Q CB 2.575 31.305 28.738 -0.012 0.000 1.418 356 Q HN 0.056 nan 8.270 nan 0.000 0.411 357 T N -2.464 112.085 114.554 -0.008 0.000 2.828 357 T HA 0.192 4.542 4.350 0.001 0.000 0.290 357 T C 1.362 176.056 174.700 -0.009 0.000 1.019 357 T CA -0.671 61.424 62.100 -0.007 0.000 1.031 357 T CB 0.668 69.534 68.868 -0.004 0.000 1.001 357 T HN 0.327 nan 8.240 nan 0.000 0.531 358 V N 1.505 121.414 119.914 -0.008 0.000 2.324 358 V HA -0.197 3.924 4.120 0.001 0.000 0.250 358 V C 2.302 178.390 176.094 -0.010 0.000 1.060 358 V CA 2.338 64.632 62.300 -0.010 0.000 1.042 358 V CB -1.094 30.725 31.823 -0.007 0.000 0.650 358 V HN 0.885 nan 8.190 nan 0.000 0.450 359 D N -0.097 120.299 120.400 -0.007 0.000 2.078 359 D HA -0.155 4.485 4.640 0.001 0.000 0.193 359 D C 2.212 178.507 176.300 -0.008 0.000 0.990 359 D CA 1.528 55.524 54.000 -0.007 0.000 0.827 359 D CB -0.253 40.545 40.800 -0.003 0.000 0.975 359 D HN 0.574 nan 8.370 nan 0.000 0.451 360 E N 0.783 120.979 120.200 -0.007 0.000 2.085 360 E HA -0.182 4.169 4.350 0.001 0.000 0.194 360 E C 2.121 178.713 176.600 -0.013 0.000 0.994 360 E CA 1.117 57.512 56.400 -0.008 0.000 0.801 360 E CB -0.195 29.501 29.700 -0.006 0.000 0.743 360 E HN 0.254 nan 8.360 nan 0.000 0.453 361 A N 1.415 124.225 122.820 -0.016 0.000 1.865 361 A HA -0.167 4.153 4.320 0.001 0.000 0.217 361 A C 2.234 179.801 177.584 -0.029 0.000 1.191 361 A CA 1.256 53.279 52.037 -0.024 0.000 0.623 361 A CB -0.690 18.296 19.000 -0.023 0.000 0.826 361 A HN 0.150 nan 8.150 nan 0.000 0.444 362 L N -0.851 120.358 121.223 -0.024 0.000 2.217 362 L HA -0.159 4.182 4.340 0.001 0.000 0.211 362 L C 2.441 179.295 176.870 -0.026 0.000 1.107 362 L CA 1.508 56.331 54.840 -0.027 0.000 0.783 362 L CB -0.400 41.644 42.059 -0.025 0.000 0.919 362 L HN 0.432 nan 8.230 nan 0.000 0.442 363 K N -0.208 120.181 120.400 -0.019 0.000 2.031 363 K HA -0.118 4.203 4.320 0.001 0.000 0.205 363 K C 1.594 178.187 176.600 -0.011 0.000 1.049 363 K CA 1.263 57.542 56.287 -0.012 0.000 0.939 363 K CB -0.316 32.181 32.500 -0.006 0.000 0.717 363 K HN 0.007 nan 8.250 nan 0.000 0.438 364 D N 1.223 121.615 120.400 -0.014 0.000 2.133 364 D HA -0.192 4.448 4.640 0.001 0.000 0.192 364 D C 1.991 178.280 176.300 -0.019 0.000 1.001 364 D CA 1.853 55.845 54.000 -0.013 0.000 0.844 364 D CB -0.386 40.401 40.800 -0.021 0.000 0.944 364 D HN 0.302 nan 8.370 nan 0.000 0.447 365 A N 0.331 123.128 122.820 -0.038 0.000 1.902 365 A HA -0.243 4.078 4.320 0.001 0.000 0.217 365 A C 2.151 179.716 177.584 -0.032 0.000 1.181 365 A CA 2.111 54.115 52.037 -0.056 0.000 0.623 365 A CB -0.797 18.153 19.000 -0.084 0.000 0.818 365 A HN 0.310 nan 8.150 nan 0.000 0.443 366 Q N -0.577 119.208 119.800 -0.025 0.000 2.124 366 Q HA -0.127 4.213 4.340 0.001 0.000 0.202 366 Q C 1.875 177.884 176.000 0.014 0.000 0.977 366 Q CA 2.280 58.075 55.803 -0.014 0.000 0.850 366 Q CB -0.533 28.193 28.738 -0.020 0.000 0.901 366 Q HN 0.536 nan 8.270 nan 0.000 0.429 367 T N 0.427 114.991 114.554 0.016 0.000 2.674 367 T HA -0.110 4.241 4.350 0.001 0.000 0.265 367 T C 1.675 176.404 174.700 0.049 0.000 1.039 367 T CA 1.397 63.516 62.100 0.032 0.000 1.150 367 T CB -0.200 68.684 68.868 0.026 0.000 0.864 367 T HN 0.330 nan 8.240 nan 0.000 0.427 368 R N 0.434 120.961 120.500 0.045 0.000 2.094 368 R HA -0.077 4.264 4.340 0.001 0.000 0.239 368 R C 2.460 178.819 176.300 0.098 0.000 1.137 368 R CA 1.603 57.745 56.100 0.071 0.000 0.943 368 R CB -0.649 29.689 30.300 0.063 0.000 0.850 368 R HN 0.437 nan 8.270 nan 0.000 0.433 369 I N 0.100 120.726 120.570 0.094 0.000 2.394 369 I HA -0.185 3.986 4.170 0.001 0.000 0.251 369 I C 2.121 178.348 176.117 0.184 0.000 1.136 369 I CA 1.527 62.918 61.300 0.151 0.000 1.425 369 I CB -0.398 37.672 38.000 0.117 0.000 1.079 369 I HN 0.298 nan 8.210 nan 0.000 0.425 370 T N -2.929 111.707 114.554 0.138 0.000 3.086 370 T HA 0.170 4.521 4.350 0.001 0.000 0.250 370 T C 0.875 175.641 174.700 0.110 0.000 1.074 370 T CA -0.328 61.858 62.100 0.143 0.000 0.988 370 T CB 0.173 69.112 68.868 0.118 0.000 0.988 370 T HN -0.124 nan 8.240 nan 0.000 0.530 371 K N 0.000 120.459 120.400 0.098 0.000 2.780 371 K HA 0.000 4.321 4.320 0.001 0.000 0.191 371 K CA 0.000 56.334 56.287 0.079 0.000 0.838 371 K CB 0.000 32.543 32.500 0.072 0.000 1.064 371 K HN 0.000 nan 8.250 nan 0.000 0.543