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 1t3c_1_B DATA FIRST_RESID 1 DATA SEQUENCE PKINSFNYND PVNDRTILYI KPGGCQEFYK SFNIMKNIWI IPERNVIGTT DATA SEQUENCE PQDFHPPTSL KNGDSSYYDP NYLQSDEEKD RFLKIVTKIF NRINNNLSGG DATA SEQUENCE ILLEELSKAN PYLGNDNTPD NQFHIGDASA VEIKFSNGSQ DILLPNVIIM DATA SEQUENCE GAEPDLFETN SSNISLRNNY MPSNHGFGSI AIVTFSPEYS FRFNDNSMNE DATA SEQUENCE FIQDPALTLM HQLIHSLHGL YGAKGITTKY TITQKQNPLI TNIRGTNIEE DATA SEQUENCE FLTFGGTDLN IITSAQSNDI YTNLLADYKK IASKLSKVQV SNPLLNPYKD DATA SEQUENCE VFEAKYGLDK DASGIYSVNI NKFNDIFKKL YSFTEFDLAT KFQVKCRQTY DATA SEQUENCE IGQYKYFKLS NLLNDSIYNI SEGYNINNLK VNFRGQNANL NPRIITPITG DATA SEQUENCE RGLVKKIIR 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.306 177.300 0.010 0.000 1.155 1 P CA 0.000 63.108 63.100 0.014 0.000 0.800 1 P CB 0.000 31.713 31.700 0.021 0.000 0.726 2 K N 1.048 121.443 120.400 -0.009 0.000 2.412 2 K HA 0.298 4.616 4.320 -0.004 0.000 0.281 2 K C -0.118 176.462 176.600 -0.034 0.000 1.027 2 K CA -0.192 56.080 56.287 -0.025 0.000 0.989 2 K CB 0.359 32.836 32.500 -0.039 0.000 0.935 2 K HN 0.244 nan 8.250 nan 0.000 0.475 3 I N 3.764 124.311 120.570 -0.039 0.000 2.321 3 I HA 0.126 4.293 4.170 -0.004 0.000 0.291 3 I C -0.009 176.024 176.117 -0.140 0.000 0.998 3 I CA -0.678 60.588 61.300 -0.057 0.000 1.227 3 I CB 0.979 38.979 38.000 0.000 0.000 1.368 3 I HN 0.490 nan 8.210 nan 0.000 0.466 4 N N 4.704 123.276 118.700 -0.213 0.000 2.434 4 N HA 0.221 4.959 4.740 -0.004 0.000 0.272 4 N C -0.419 174.733 175.510 -0.597 0.000 1.040 4 N CA -0.203 52.586 53.050 -0.434 0.000 0.956 4 N CB 1.543 39.737 38.487 -0.489 0.000 1.108 4 N HN 0.393 nan 8.380 nan 0.000 0.481 5 S N 2.228 117.561 115.700 -0.612 0.000 2.438 5 S HA 0.533 5.001 4.470 -0.004 0.000 0.293 5 S C -0.587 173.661 174.600 -0.587 0.000 1.141 5 S CA -0.491 57.438 58.200 -0.452 0.000 1.080 5 S CB 0.050 63.110 63.200 -0.233 0.000 0.978 5 S HN 0.301 nan 8.310 nan 0.000 0.479 6 F N 1.769 121.680 119.950 -0.065 0.000 2.579 6 F HA 0.497 5.022 4.527 -0.005 0.000 0.324 6 F C 0.495 176.231 175.800 -0.106 0.000 1.058 6 F CA -1.152 56.821 58.000 -0.044 0.000 0.944 6 F CB 1.295 40.313 39.000 0.030 0.000 1.245 6 F HN 0.324 nan 8.300 nan 0.000 0.477 7 N N 0.604 119.416 118.700 0.187 0.000 2.405 7 N HA 0.093 4.830 4.740 -0.004 0.000 0.299 7 N C 0.444 176.021 175.510 0.111 0.000 1.075 7 N CA -0.504 52.609 53.050 0.104 0.000 0.884 7 N CB 1.221 39.777 38.487 0.115 0.000 1.194 7 N HN 0.698 nan 8.380 nan 0.000 0.491 8 Y N 2.815 123.087 120.300 -0.046 0.000 2.256 8 Y HA -0.241 4.307 4.550 -0.003 0.000 0.288 8 Y C 1.565 177.607 175.900 0.237 0.000 1.155 8 Y CA 1.950 60.074 58.100 0.040 0.000 1.203 8 Y CB -0.002 38.483 38.460 0.041 0.000 0.980 8 Y HN 0.617 nan 8.280 nan 0.000 0.530 9 N N -0.833 117.978 118.700 0.185 0.000 2.461 9 N HA -0.056 4.682 4.740 -0.004 0.000 0.188 9 N C -0.624 174.933 175.510 0.077 0.000 1.134 9 N CA 0.479 53.595 53.050 0.110 0.000 0.878 9 N CB -0.647 37.922 38.487 0.136 0.000 0.972 9 N HN 0.114 nan 8.380 nan 0.000 0.456 10 D N 2.652 123.126 120.400 0.123 0.000 2.455 10 D HA 0.071 4.708 4.640 -0.004 0.000 0.241 10 D C -2.016 174.301 176.300 0.028 0.000 1.138 10 D CA -0.962 53.111 54.000 0.121 0.000 0.877 10 D CB 0.696 41.638 40.800 0.237 0.000 1.187 10 D HN 0.270 nan 8.370 nan 0.000 0.451 11 P HA -0.026 nan 4.420 nan 0.000 0.269 11 P C -0.135 177.110 177.300 -0.093 0.000 1.209 11 P CA -0.359 62.723 63.100 -0.030 0.000 0.776 11 P CB 0.676 32.378 31.700 0.002 0.000 0.876 12 V N 3.497 123.326 119.914 -0.141 0.000 2.599 12 V HA -0.077 4.040 4.120 -0.004 0.000 0.300 12 V C 1.544 177.583 176.094 -0.091 0.000 1.034 12 V CA 0.735 62.910 62.300 -0.207 0.000 1.115 12 V CB -0.346 31.336 31.823 -0.234 0.000 0.934 12 V HN 0.738 nan 8.190 nan 0.000 0.485 13 N N 1.240 119.892 118.700 -0.080 0.000 2.170 13 N HA 0.101 4.838 4.740 -0.004 0.000 0.222 13 N C 0.174 175.690 175.510 0.010 0.000 1.218 13 N CA -0.097 52.940 53.050 -0.021 0.000 0.889 13 N CB 0.269 38.754 38.487 -0.004 0.000 1.083 13 N HN 0.580 nan 8.380 nan 0.000 0.520 14 D N -0.452 119.978 120.400 0.049 0.000 3.077 14 D HA -0.216 4.421 4.640 -0.004 0.000 0.217 14 D C 0.788 177.196 176.300 0.179 0.000 1.162 14 D CA 0.924 55.031 54.000 0.178 0.000 0.943 14 D CB -0.605 40.218 40.800 0.038 0.000 1.122 14 D HN 0.600 nan 8.370 nan 0.000 0.413 15 R N -1.389 119.192 120.500 0.135 0.000 2.789 15 R HA 0.117 4.454 4.340 -0.004 0.000 0.166 15 R C 2.090 178.531 176.300 0.234 0.000 0.957 15 R CA 1.007 57.206 56.100 0.165 0.000 1.084 15 R CB -0.170 30.182 30.300 0.087 0.000 1.312 15 R HN 0.191 nan 8.270 nan 0.000 0.546 16 T N -1.404 113.208 114.554 0.096 0.000 3.023 16 T HA 0.434 4.781 4.350 -0.004 0.000 0.253 16 T C 0.661 175.218 174.700 -0.239 0.000 1.038 16 T CA 0.031 62.088 62.100 -0.073 0.000 0.962 16 T CB 0.382 69.270 68.868 0.034 0.000 1.018 16 T HN -0.044 nan 8.240 nan 0.000 0.521 17 I N 2.440 122.910 120.570 -0.166 0.000 2.500 17 I HA 0.554 4.721 4.170 -0.004 0.000 0.286 17 I C -1.323 174.620 176.117 -0.291 0.000 1.063 17 I CA -1.225 59.825 61.300 -0.416 0.000 1.062 17 I CB 1.876 39.512 38.000 -0.606 0.000 1.223 17 I HN 0.146 nan 8.210 nan 0.000 0.435 18 L N 3.700 124.717 121.223 -0.343 0.000 2.947 18 L HA 0.605 4.942 4.340 -0.004 0.000 0.272 18 L C -1.695 174.852 176.870 -0.538 0.000 1.071 18 L CA -1.048 53.548 54.840 -0.407 0.000 0.987 18 L CB 0.609 42.583 42.059 -0.141 0.000 1.577 18 L HN 0.200 nan 8.230 nan 0.000 0.373 19 Y N 0.654 120.857 120.300 -0.161 0.000 2.330 19 Y HA 0.812 5.359 4.550 -0.004 0.000 0.336 19 Y C -0.143 175.737 175.900 -0.033 0.000 1.036 19 Y CA -0.448 57.609 58.100 -0.072 0.000 1.125 19 Y CB 1.425 39.866 38.460 -0.031 0.000 1.194 19 Y HN 0.337 nan 8.280 nan 0.000 0.469 20 I N 3.403 124.056 120.570 0.139 0.000 2.569 20 I HA 0.360 4.528 4.170 -0.004 0.000 0.296 20 I C -0.540 175.516 176.117 -0.102 0.000 1.028 20 I CA -1.114 60.191 61.300 0.008 0.000 1.082 20 I CB 2.170 40.096 38.000 -0.124 0.000 1.264 20 I HN 0.458 nan 8.210 nan 0.000 0.429 21 K N 7.556 127.731 120.400 -0.375 0.000 2.478 21 K HA 0.475 4.793 4.320 -0.004 0.000 0.236 21 K C -2.704 173.697 176.600 -0.332 0.000 1.021 21 K CA -1.545 54.327 56.287 -0.691 0.000 1.010 21 K CB 1.238 32.775 32.500 -1.605 0.000 1.331 21 K HN 0.166 nan 8.250 nan 0.000 0.470 22 P HA 0.016 nan 4.420 nan 0.000 0.271 22 P C -0.103 177.153 177.300 -0.074 0.000 1.233 22 P CA -0.208 62.859 63.100 -0.054 0.000 0.789 22 P CB 0.565 32.292 31.700 0.045 0.000 0.951 23 G N -0.200 108.578 108.800 -0.037 0.000 2.441 23 G HA2 0.362 4.320 3.960 -0.004 0.000 0.243 23 G HA3 0.362 4.320 3.960 -0.004 0.000 0.243 23 G C 0.918 175.812 174.900 -0.010 0.000 1.281 23 G CA 0.201 45.283 45.100 -0.030 0.000 0.854 23 G HN 0.852 nan 8.290 nan 0.000 0.560 24 G N -0.488 108.303 108.800 -0.015 0.000 2.176 24 G HA2 -0.266 3.691 3.960 -0.004 0.000 0.253 24 G HA3 -0.266 3.691 3.960 -0.004 0.000 0.253 24 G C 0.458 175.360 174.900 0.004 0.000 0.979 24 G CA 0.523 45.626 45.100 0.005 0.000 0.641 24 G HN 1.000 nan 8.290 nan 0.000 0.530 25 C N -0.244 119.037 119.300 -0.032 0.000 2.562 25 C HA 0.710 5.168 4.460 -0.004 0.000 0.332 25 C C 1.417 176.316 174.990 -0.152 0.000 1.201 25 C CA -0.187 58.802 59.018 -0.047 0.000 1.803 25 C CB 1.761 29.497 27.740 -0.006 0.000 2.328 25 C HN 0.584 nan 8.230 nan 0.000 0.500 26 Q N -0.055 119.647 119.800 -0.163 0.000 2.423 26 Q HA 0.120 4.458 4.340 -0.004 0.000 0.231 26 Q C -0.011 175.807 176.000 -0.303 0.000 0.894 26 Q CA 0.458 56.149 55.803 -0.188 0.000 0.938 26 Q CB 0.526 29.204 28.738 -0.099 0.000 1.079 26 Q HN 0.725 nan 8.270 nan 0.000 0.552 27 E N 0.536 120.492 120.200 -0.407 0.000 2.283 27 E HA 0.282 4.629 4.350 -0.004 0.000 0.267 27 E C -1.134 174.936 176.600 -0.882 0.000 1.045 27 E CA -0.520 55.558 56.400 -0.538 0.000 0.884 27 E CB 0.944 30.328 29.700 -0.527 0.000 1.106 27 E HN -0.013 nan 8.360 nan 0.000 0.408 28 F N 1.848 121.486 119.950 -0.519 0.000 2.391 28 F HA 0.245 4.770 4.527 -0.003 0.000 0.359 28 F C -0.527 175.115 175.800 -0.263 0.000 1.122 28 F CA -0.510 57.272 58.000 -0.364 0.000 1.120 28 F CB 0.412 39.265 39.000 -0.245 0.000 1.142 28 F HN 0.327 nan 8.300 nan 0.000 0.483 29 Y N 2.069 122.488 120.300 0.200 0.000 2.361 29 Y HA 0.302 4.850 4.550 -0.003 0.000 0.332 29 Y C 0.356 176.411 175.900 0.258 0.000 1.101 29 Y CA -1.528 56.711 58.100 0.232 0.000 1.137 29 Y CB 0.878 39.425 38.460 0.144 0.000 1.207 29 Y HN 0.405 nan 8.280 nan 0.000 0.463 30 K N 1.880 122.534 120.400 0.423 0.000 2.451 30 K HA 0.281 4.598 4.320 -0.004 0.000 0.280 30 K C -0.701 175.859 176.600 -0.066 0.000 1.020 30 K CA 0.325 56.572 56.287 -0.068 0.000 1.008 30 K CB 0.264 32.666 32.500 -0.163 0.000 0.917 30 K HN 0.777 nan 8.250 nan 0.000 0.478 31 S N 2.839 118.319 115.700 -0.367 0.000 2.632 31 S HA 0.610 5.078 4.470 -0.004 0.000 0.289 31 S C -1.313 172.993 174.600 -0.490 0.000 1.115 31 S CA -0.744 57.381 58.200 -0.125 0.000 0.889 31 S CB 0.861 64.129 63.200 0.114 0.000 1.116 31 S HN 0.458 nan 8.310 nan 0.000 0.486 32 F N 1.439 121.512 119.950 0.206 0.000 2.539 32 F HA 0.421 4.945 4.527 -0.004 0.000 0.318 32 F C 0.202 175.819 175.800 -0.304 0.000 1.135 32 F CA -0.948 56.953 58.000 -0.165 0.000 0.915 32 F CB 1.180 40.053 39.000 -0.211 0.000 1.176 32 F HN 0.408 nan 8.300 nan 0.000 0.440 33 N N 3.926 122.173 118.700 -0.755 0.000 2.605 33 N HA 0.127 4.865 4.740 -0.004 0.000 0.258 33 N C 0.909 176.238 175.510 -0.303 0.000 1.156 33 N CA 0.163 52.495 53.050 -1.196 0.000 1.008 33 N CB 0.273 37.801 38.487 -1.598 0.000 1.354 33 N HN 0.843 nan 8.380 nan 0.000 0.509 34 I N 2.410 122.836 120.570 -0.241 0.000 2.394 34 I HA -0.114 4.053 4.170 -0.004 0.000 0.251 34 I C 0.411 176.406 176.117 -0.203 0.000 1.136 34 I CA 1.028 62.219 61.300 -0.181 0.000 1.425 34 I CB 0.138 37.880 38.000 -0.431 0.000 1.079 34 I HN 0.607 nan 8.210 nan 0.000 0.425 35 M N -1.548 117.916 119.600 -0.227 0.000 2.833 35 M HA 0.357 4.834 4.480 -0.004 0.000 0.270 35 M C -0.518 175.708 176.300 -0.124 0.000 1.209 35 M CA -1.101 54.123 55.300 -0.126 0.000 0.826 35 M CB 0.946 33.528 32.600 -0.031 0.000 1.657 35 M HN -0.390 nan 8.290 nan 0.000 0.492 36 K N 2.201 122.564 120.400 -0.062 0.000 2.438 36 K HA -0.001 4.316 4.320 -0.004 0.000 0.270 36 K C -0.157 176.443 176.600 -0.001 0.000 1.095 36 K CA 1.419 57.686 56.287 -0.033 0.000 1.174 36 K CB -0.521 31.974 32.500 -0.009 0.000 0.830 36 K HN 0.810 nan 8.250 nan 0.000 0.487 37 N N 1.882 120.601 118.700 0.031 0.000 2.753 37 N HA -0.250 4.487 4.740 -0.004 0.000 0.251 37 N C -0.852 174.758 175.510 0.166 0.000 1.097 37 N CA 1.438 54.570 53.050 0.136 0.000 0.786 37 N CB -1.297 37.260 38.487 0.115 0.000 1.137 37 N HN 0.559 nan 8.380 nan 0.000 0.566 38 I N -0.234 120.354 120.570 0.029 0.000 2.466 38 I HA 0.376 4.544 4.170 -0.004 0.000 0.289 38 I C -0.500 175.559 176.117 -0.096 0.000 1.026 38 I CA -0.669 60.671 61.300 0.066 0.000 1.078 38 I CB 1.100 39.126 38.000 0.044 0.000 1.249 38 I HN -0.105 nan 8.210 nan 0.000 0.429 39 W N 6.372 127.696 121.300 0.041 0.000 2.761 39 W HA 0.650 5.307 4.660 -0.005 0.000 0.340 39 W C -0.604 175.963 176.519 0.080 0.000 1.072 39 W CA -0.385 56.991 57.345 0.052 0.000 1.215 39 W CB 1.432 30.925 29.460 0.054 0.000 1.420 39 W HN 0.117 nan 8.180 nan 0.000 0.519 40 I N 3.938 124.714 120.570 0.342 0.000 2.378 40 I HA 0.381 4.549 4.170 -0.004 0.000 0.291 40 I C -0.442 175.943 176.117 0.447 0.000 0.992 40 I CA -0.847 60.648 61.300 0.325 0.000 1.154 40 I CB 1.058 39.181 38.000 0.205 0.000 1.315 40 I HN 0.186 nan 8.210 nan 0.000 0.448 41 I N 8.335 129.142 120.570 0.394 0.000 2.428 41 I HA 0.249 4.417 4.170 -0.004 0.000 0.279 41 I C -2.113 174.181 176.117 0.295 0.000 1.040 41 I CA -1.707 59.796 61.300 0.339 0.000 1.171 41 I CB 1.389 39.521 38.000 0.220 0.000 1.312 41 I HN 0.299 nan 8.210 nan 0.000 0.470 42 P HA 0.121 nan 4.420 nan 0.000 0.241 42 P C -0.614 176.622 177.300 -0.107 0.000 1.760 42 P CA 0.353 63.605 63.100 0.254 0.000 1.081 42 P CB 0.207 32.119 31.700 0.353 0.000 1.975 43 E N 1.579 121.616 120.200 -0.270 0.000 2.390 43 E HA 0.327 4.675 4.350 -0.004 0.000 0.277 43 E C 0.051 176.405 176.600 -0.410 0.000 0.939 43 E CA -1.008 55.136 56.400 -0.427 0.000 0.769 43 E CB 1.886 31.148 29.700 -0.731 0.000 1.251 43 E HN 0.174 nan 8.360 nan 0.000 0.450 44 R N 1.271 121.548 120.500 -0.371 0.000 2.590 44 R HA 0.089 4.427 4.340 -0.004 0.000 0.274 44 R C 0.344 176.591 176.300 -0.088 0.000 1.061 44 R CA 0.007 55.989 56.100 -0.196 0.000 1.081 44 R CB -0.144 30.074 30.300 -0.136 0.000 0.984 44 R HN 0.533 nan 8.270 nan 0.000 0.448 45 N N 1.918 120.646 118.700 0.046 0.000 2.448 45 N HA 0.014 4.751 4.740 -0.004 0.000 0.250 45 N C 1.114 176.759 175.510 0.224 0.000 1.136 45 N CA -0.354 52.749 53.050 0.088 0.000 0.953 45 N CB 0.601 39.140 38.487 0.087 0.000 1.251 45 N HN 0.395 nan 8.380 nan 0.000 0.502 46 V N 2.474 122.514 119.914 0.209 0.000 3.623 46 V HA 0.200 4.318 4.120 -0.004 0.000 0.271 46 V C 0.923 177.130 176.094 0.189 0.000 1.248 46 V CA -0.073 62.407 62.300 0.300 0.000 1.156 46 V CB -0.690 31.235 31.823 0.169 0.000 0.870 46 V HN 0.515 nan 8.190 nan 0.000 0.453 47 I N 3.194 123.843 120.570 0.132 0.000 2.906 47 I HA 0.223 4.391 4.170 -0.004 0.000 0.301 47 I C 1.556 177.718 176.117 0.074 0.000 1.221 47 I CA 1.632 62.986 61.300 0.091 0.000 1.435 47 I CB -0.467 37.579 38.000 0.076 0.000 1.345 47 I HN 0.536 nan 8.210 nan 0.000 0.558 48 G N 3.789 112.624 108.800 0.059 0.000 2.323 48 G HA2 -0.226 3.731 3.960 -0.004 0.000 0.292 48 G HA3 -0.226 3.731 3.960 -0.004 0.000 0.292 48 G C 0.086 175.013 174.900 0.044 0.000 1.040 48 G CA 0.356 45.482 45.100 0.043 0.000 0.942 48 G HN 0.676 nan 8.290 nan 0.000 0.506 49 T N -0.544 114.055 114.554 0.075 0.000 2.896 49 T HA 0.693 5.041 4.350 -0.004 0.000 0.297 49 T C -0.025 174.743 174.700 0.114 0.000 1.108 49 T CA -0.044 62.111 62.100 0.092 0.000 1.004 49 T CB 1.968 70.935 68.868 0.164 0.000 1.159 49 T HN 0.210 nan 8.240 nan 0.000 0.499 50 T N 3.318 117.933 114.554 0.102 0.000 2.859 50 T HA 0.339 4.686 4.350 -0.004 0.000 0.281 50 T C -1.762 173.032 174.700 0.157 0.000 1.005 50 T CA -1.538 60.610 62.100 0.080 0.000 1.025 50 T CB 1.605 70.484 68.868 0.019 0.000 0.977 50 T HN 0.223 nan 8.240 nan 0.000 0.458 51 P HA -0.121 nan 4.420 nan 0.000 0.217 51 P C 1.277 178.621 177.300 0.073 0.000 1.148 51 P CA 1.033 64.177 63.100 0.074 0.000 0.828 51 P CB 0.214 31.900 31.700 -0.022 0.000 0.783 52 Q N -0.979 118.796 119.800 -0.042 0.000 2.245 52 Q HA -0.093 4.244 4.340 -0.004 0.000 0.201 52 Q C 1.658 177.611 176.000 -0.078 0.000 0.955 52 Q CA 1.020 56.707 55.803 -0.194 0.000 0.870 52 Q CB -0.901 27.724 28.738 -0.189 0.000 0.945 52 Q HN 0.287 nan 8.270 nan 0.000 0.461 53 D N -0.439 119.966 120.400 0.008 0.000 2.265 53 D HA -0.148 4.489 4.640 -0.004 0.000 0.208 53 D C 0.807 177.024 176.300 -0.139 0.000 0.977 53 D CA 0.869 54.812 54.000 -0.095 0.000 0.871 53 D CB -0.036 40.691 40.800 -0.121 0.000 0.925 53 D HN 0.286 nan 8.370 nan 0.000 0.485 54 F N 0.270 120.233 119.950 0.021 0.000 2.558 54 F HA 0.027 4.553 4.527 -0.001 0.000 0.298 54 F C 1.389 177.270 175.800 0.134 0.000 1.119 54 F CA 0.416 58.485 58.000 0.115 0.000 1.451 54 F CB -0.173 38.904 39.000 0.128 0.000 1.091 54 F HN -0.047 nan 8.300 nan 0.000 0.563 55 H N 0.345 119.407 119.070 -0.013 0.000 2.511 55 H HA 0.162 4.715 4.556 -0.005 0.000 0.346 55 H C -2.022 173.132 175.328 -0.290 0.000 1.128 55 H CA -2.287 53.706 56.048 -0.092 0.000 1.342 55 H CB 0.443 30.166 29.762 -0.064 0.000 1.470 55 H HN -0.314 nan 8.280 nan 0.000 0.546 56 P HA -0.069 nan 4.420 nan 0.000 0.258 56 P C -1.944 175.220 177.300 -0.226 0.000 1.187 56 P CA -0.587 62.389 63.100 -0.207 0.000 0.767 56 P CB 0.382 32.056 31.700 -0.043 0.000 0.770 57 P HA -0.184 nan 4.420 nan 0.000 0.202 57 P C 1.510 178.743 177.300 -0.113 0.000 1.171 57 P CA 1.309 64.267 63.100 -0.236 0.000 0.925 57 P CB -0.414 31.124 31.700 -0.269 0.000 0.760 58 T N -3.152 111.356 114.554 -0.075 0.000 2.536 58 T HA -0.036 4.312 4.350 -0.004 0.000 0.236 58 T C 1.615 176.305 174.700 -0.017 0.000 1.227 58 T CA 2.446 64.528 62.100 -0.031 0.000 1.505 58 T CB -0.848 68.016 68.868 -0.006 0.000 0.969 58 T HN 0.209 nan 8.240 nan 0.000 0.390 59 S N -2.441 113.263 115.700 0.007 0.000 6.297 59 S HA 0.100 4.568 4.470 -0.004 0.000 0.089 59 S C 1.125 175.749 174.600 0.040 0.000 1.226 59 S CA 0.416 58.627 58.200 0.020 0.000 1.326 59 S CB -1.240 61.968 63.200 0.013 0.000 1.661 59 S HN 0.329 nan 8.310 nan 0.000 0.504 60 L N 2.290 123.534 121.223 0.035 0.000 2.093 60 L HA 0.211 4.549 4.340 -0.004 0.000 0.208 60 L C 1.738 178.642 176.870 0.056 0.000 1.085 60 L CA 1.912 56.777 54.840 0.042 0.000 0.755 60 L CB -1.056 41.022 42.059 0.031 0.000 0.904 60 L HN 0.314 nan 8.230 nan 0.000 0.435 61 K N 0.152 120.586 120.400 0.057 0.000 2.442 61 K HA -0.112 4.205 4.320 -0.004 0.000 0.198 61 K C 0.609 177.271 176.600 0.103 0.000 1.044 61 K CA -0.018 56.312 56.287 0.071 0.000 0.948 61 K CB -0.731 31.808 32.500 0.066 0.000 0.762 61 K HN 0.232 nan 8.250 nan 0.000 0.472 62 N N -0.128 118.644 118.700 0.119 0.000 2.483 62 N HA 0.182 4.920 4.740 -0.004 0.000 0.264 62 N C 0.828 176.447 175.510 0.183 0.000 1.197 62 N CA 1.273 54.423 53.050 0.167 0.000 0.927 62 N CB 0.611 39.202 38.487 0.173 0.000 1.065 62 N HN 0.247 nan 8.380 nan 0.000 0.461 63 G N 2.082 111.010 108.800 0.213 0.000 2.176 63 G HA2 -0.274 3.684 3.960 -0.004 0.000 0.253 63 G HA3 -0.274 3.684 3.960 -0.004 0.000 0.253 63 G C 0.469 175.485 174.900 0.193 0.000 0.979 63 G CA 0.454 45.637 45.100 0.139 0.000 0.641 63 G HN 0.667 nan 8.290 nan 0.000 0.530 64 D N -0.193 120.315 120.400 0.179 0.000 2.855 64 D HA 0.114 4.751 4.640 -0.004 0.000 0.257 64 D C 2.407 178.832 176.300 0.209 0.000 1.542 64 D CA 1.025 55.114 54.000 0.147 0.000 1.164 64 D CB -0.025 40.826 40.800 0.085 0.000 1.004 64 D HN 0.177 nan 8.370 nan 0.000 0.293 65 S N -0.439 115.348 115.700 0.144 0.000 2.359 65 S HA -0.079 4.388 4.470 -0.004 0.000 0.224 65 S C 0.966 175.682 174.600 0.194 0.000 1.035 65 S CA 1.826 60.103 58.200 0.128 0.000 1.018 65 S CB -0.202 63.044 63.200 0.076 0.000 0.876 65 S HN 0.530 nan 8.310 nan 0.000 0.448 66 S N -1.536 114.227 115.700 0.106 0.000 2.705 66 S HA 0.632 5.099 4.470 -0.004 0.000 0.280 66 S C -1.576 172.663 174.600 -0.601 0.000 1.174 66 S CA -0.825 57.246 58.200 -0.215 0.000 0.823 66 S CB 1.394 64.376 63.200 -0.364 0.000 1.162 66 S HN 0.375 nan 8.310 nan 0.000 0.487 67 Y N 0.595 120.027 120.300 -1.447 0.000 2.332 67 Y HA 0.641 5.187 4.550 -0.006 0.000 0.325 67 Y C -2.256 173.060 175.900 -0.974 0.000 1.054 67 Y CA -1.272 56.148 58.100 -1.132 0.000 1.119 67 Y CB 0.913 38.535 38.460 -1.396 0.000 1.168 67 Y HN 0.752 nan 8.280 nan 0.000 0.439 68 Y N 4.054 123.877 120.300 -0.795 0.000 2.387 68 Y HA 0.538 5.083 4.550 -0.008 0.000 0.336 68 Y C -0.319 175.108 175.900 -0.788 0.000 1.067 68 Y CA -0.682 57.029 58.100 -0.648 0.000 1.114 68 Y CB 1.687 39.944 38.460 -0.339 0.000 1.208 68 Y HN 0.556 nan 8.280 nan 0.000 0.458 69 D N 3.250 123.437 120.400 -0.355 0.000 2.296 69 D HA 0.230 4.867 4.640 -0.004 0.000 0.224 69 D C -2.576 173.701 176.300 -0.037 0.000 1.324 69 D CA -1.725 52.120 54.000 -0.259 0.000 0.940 69 D CB 1.611 42.201 40.800 -0.351 0.000 1.492 69 D HN 0.125 nan 8.370 nan 0.000 0.531 70 P HA 0.022 nan 4.420 nan 0.000 0.225 70 P C 0.540 177.820 177.300 -0.033 0.000 1.148 70 P CA 0.900 64.007 63.100 0.012 0.000 0.779 70 P CB 0.214 31.826 31.700 -0.148 0.000 0.780 71 N N -2.517 116.170 118.700 -0.023 0.000 2.424 71 N HA -0.070 4.667 4.740 -0.004 0.000 0.178 71 N C 0.339 175.875 175.510 0.044 0.000 1.060 71 N CA -0.276 52.770 53.050 -0.007 0.000 0.901 71 N CB -0.231 38.257 38.487 0.000 0.000 0.979 71 N HN 0.113 nan 8.380 nan 0.000 0.451 72 Y N 1.975 122.245 120.300 -0.049 0.000 2.620 72 Y HA -0.006 4.543 4.550 -0.002 0.000 0.330 72 Y C 0.875 176.729 175.900 -0.077 0.000 1.186 72 Y CA -0.203 57.876 58.100 -0.034 0.000 1.467 72 Y CB 0.065 38.516 38.460 -0.014 0.000 1.262 72 Y HN 0.046 nan 8.280 nan 0.000 0.550 73 L N 4.512 125.355 121.223 -0.634 0.000 4.089 73 L HA -0.368 3.970 4.340 -0.004 0.000 0.408 73 L C 0.741 177.388 176.870 -0.371 0.000 1.184 73 L CA 0.533 54.971 54.840 -0.669 0.000 0.947 73 L CB -0.664 40.794 42.059 -1.001 0.000 2.066 73 L HN 0.712 nan 8.230 nan 0.000 0.851 74 Q N -0.990 118.674 119.800 -0.227 0.000 2.349 74 Q HA 0.176 4.514 4.340 -0.004 0.000 0.209 74 Q C 1.246 177.170 176.000 -0.126 0.000 0.920 74 Q CA 1.072 56.779 55.803 -0.160 0.000 0.901 74 Q CB 0.406 29.079 28.738 -0.108 0.000 1.021 74 Q HN 0.531 nan 8.270 nan 0.000 0.519 75 S N 0.843 116.473 115.700 -0.116 0.000 2.585 75 S HA 0.027 4.495 4.470 -0.004 0.000 0.273 75 S C 0.503 175.016 174.600 -0.146 0.000 1.339 75 S CA -0.353 57.795 58.200 -0.088 0.000 1.028 75 S CB 0.867 64.036 63.200 -0.051 0.000 0.906 75 S HN -0.002 nan 8.310 nan 0.000 0.528 76 D N 1.452 121.791 120.400 -0.101 0.000 2.183 76 D HA 0.029 4.666 4.640 -0.004 0.000 0.203 76 D C 1.634 177.840 176.300 -0.156 0.000 0.969 76 D CA 0.878 54.785 54.000 -0.155 0.000 0.842 76 D CB 0.080 40.912 40.800 0.052 0.000 0.957 76 D HN 0.617 nan 8.370 nan 0.000 0.484 77 E N 0.278 120.440 120.200 -0.062 0.000 2.299 77 E HA -0.018 4.329 4.350 -0.004 0.000 0.193 77 E C 1.510 178.084 176.600 -0.044 0.000 0.998 77 E CA 0.521 56.906 56.400 -0.025 0.000 0.851 77 E CB 0.110 29.816 29.700 0.011 0.000 0.795 77 E HN 0.338 nan 8.360 nan 0.000 0.492 78 E N -0.083 120.071 120.200 -0.077 0.000 2.158 78 E HA -0.096 4.251 4.350 -0.004 0.000 0.191 78 E C 1.724 178.258 176.600 -0.111 0.000 0.982 78 E CA 0.677 57.039 56.400 -0.062 0.000 0.823 78 E CB 0.101 29.744 29.700 -0.095 0.000 0.766 78 E HN 0.147 nan 8.360 nan 0.000 0.468 79 K N 0.768 121.017 120.400 -0.251 0.000 2.062 79 K HA -0.142 4.176 4.320 -0.004 0.000 0.205 79 K C 1.870 178.362 176.600 -0.179 0.000 1.051 79 K CA 1.398 57.484 56.287 -0.336 0.000 0.941 79 K CB -0.064 31.922 32.500 -0.857 0.000 0.719 79 K HN -0.006 nan 8.250 nan 0.000 0.440 80 D N 0.923 121.224 120.400 -0.164 0.000 2.178 80 D HA -0.176 4.461 4.640 -0.004 0.000 0.201 80 D C 1.980 178.288 176.300 0.014 0.000 0.980 80 D CA 1.070 55.074 54.000 0.006 0.000 0.842 80 D CB 0.164 41.005 40.800 0.068 0.000 0.948 80 D HN 0.063 nan 8.370 nan 0.000 0.472 81 R N -1.062 119.454 120.500 0.026 0.000 2.066 81 R HA -0.132 4.206 4.340 -0.004 0.000 0.232 81 R C 2.182 178.537 176.300 0.092 0.000 1.131 81 R CA 1.121 57.255 56.100 0.057 0.000 0.955 81 R CB -0.605 29.741 30.300 0.077 0.000 0.851 81 R HN 0.256 nan 8.270 nan 0.000 0.432 82 F N 1.470 121.402 119.950 -0.030 0.000 2.069 82 F HA -0.234 4.290 4.527 -0.005 0.000 0.298 82 F C 1.956 177.759 175.800 0.004 0.000 1.113 82 F CA 1.541 59.537 58.000 -0.006 0.000 1.214 82 F CB -0.665 38.310 39.000 -0.042 0.000 0.978 82 F HN 0.114 nan 8.300 nan 0.000 0.474 83 L N 1.199 122.411 121.223 -0.017 0.000 1.997 83 L HA -0.265 4.073 4.340 -0.004 0.000 0.216 83 L C 2.247 179.022 176.870 -0.157 0.000 1.074 83 L CA 2.143 56.895 54.840 -0.145 0.000 0.763 83 L CB -1.023 40.931 42.059 -0.173 0.000 0.890 83 L HN 0.144 nan 8.230 nan 0.000 0.434 84 K N -0.816 119.529 120.400 -0.090 0.000 2.283 84 K HA -0.079 4.239 4.320 -0.004 0.000 0.202 84 K C 2.044 178.611 176.600 -0.056 0.000 1.048 84 K CA 1.386 57.638 56.287 -0.059 0.000 0.948 84 K CB -0.146 32.340 32.500 -0.024 0.000 0.742 84 K HN 0.417 nan 8.250 nan 0.000 0.458 85 I N 0.056 120.570 120.570 -0.092 0.000 2.206 85 I HA -0.237 3.930 4.170 -0.004 0.000 0.239 85 I C 2.082 178.156 176.117 -0.072 0.000 1.078 85 I CA 0.895 62.142 61.300 -0.088 0.000 1.367 85 I CB -0.193 37.738 38.000 -0.115 0.000 1.078 85 I HN -0.100 nan 8.210 nan 0.000 0.413 86 V N 0.760 120.561 119.914 -0.189 0.000 2.392 86 V HA -0.307 3.810 4.120 -0.004 0.000 0.249 86 V C 2.491 178.679 176.094 0.157 0.000 1.059 86 V CA 2.468 64.777 62.300 0.016 0.000 1.051 86 V CB -1.035 30.678 31.823 -0.184 0.000 0.658 86 V HN 0.492 nan 8.190 nan 0.000 0.455 87 T N -0.743 113.814 114.554 0.005 0.000 2.788 87 T HA -0.233 4.114 4.350 -0.004 0.000 0.268 87 T C 1.951 176.710 174.700 0.098 0.000 1.044 87 T CA 1.749 63.860 62.100 0.019 0.000 1.139 87 T CB -0.169 68.667 68.868 -0.053 0.000 0.867 87 T HN 0.480 nan 8.240 nan 0.000 0.454 88 K N 0.678 121.125 120.400 0.079 0.000 2.097 88 K HA 0.034 4.352 4.320 -0.004 0.000 0.205 88 K C 2.206 178.897 176.600 0.152 0.000 1.050 88 K CA 0.965 57.311 56.287 0.098 0.000 0.938 88 K CB -0.217 32.335 32.500 0.086 0.000 0.718 88 K HN 0.303 nan 8.250 nan 0.000 0.442 89 I N 0.334 121.012 120.570 0.180 0.000 2.226 89 I HA -0.256 3.912 4.170 -0.004 0.000 0.245 89 I C 1.895 178.076 176.117 0.107 0.000 1.100 89 I CA 1.136 62.535 61.300 0.164 0.000 1.374 89 I CB -0.271 37.839 38.000 0.184 0.000 1.057 89 I HN 0.094 nan 8.210 nan 0.000 0.413 90 F N 1.309 121.272 119.950 0.022 0.000 2.161 90 F HA -0.225 4.299 4.527 -0.004 0.000 0.300 90 F C 2.438 178.247 175.800 0.016 0.000 1.089 90 F CA 1.455 59.457 58.000 0.004 0.000 1.282 90 F CB -0.651 38.343 39.000 -0.011 0.000 1.010 90 F HN 0.128 nan 8.300 nan 0.000 0.485 91 N N -0.031 118.782 118.700 0.190 0.000 2.223 91 N HA -0.174 4.563 4.740 -0.004 0.000 0.185 91 N C 2.055 177.617 175.510 0.086 0.000 1.016 91 N CA 0.922 54.036 53.050 0.106 0.000 0.863 91 N CB -0.334 38.194 38.487 0.067 0.000 0.983 91 N HN 0.278 nan 8.380 nan 0.000 0.429 92 R N 0.926 121.483 120.500 0.096 0.000 2.075 92 R HA 0.053 4.390 4.340 -0.004 0.000 0.232 92 R C 2.207 178.625 176.300 0.198 0.000 1.126 92 R CA 0.913 57.078 56.100 0.108 0.000 0.963 92 R CB -0.162 30.198 30.300 0.099 0.000 0.858 92 R HN 0.129 nan 8.270 nan 0.000 0.435 93 I N 0.917 121.562 120.570 0.125 0.000 2.252 93 I HA -0.234 3.933 4.170 -0.004 0.000 0.245 93 I C 2.128 178.348 176.117 0.172 0.000 1.102 93 I CA 1.281 62.690 61.300 0.182 0.000 1.385 93 I CB -0.441 37.487 38.000 -0.119 0.000 1.064 93 I HN 0.315 nan 8.210 nan 0.000 0.414 94 N N 1.528 120.279 118.700 0.085 0.000 2.084 94 N HA -0.193 4.545 4.740 -0.004 0.000 0.190 94 N C 1.431 176.962 175.510 0.035 0.000 1.030 94 N CA 1.706 54.793 53.050 0.062 0.000 0.849 94 N CB -0.336 38.194 38.487 0.072 0.000 1.012 94 N HN 0.298 nan 8.380 nan 0.000 0.423 95 N N -0.247 118.472 118.700 0.032 0.000 2.443 95 N HA -0.131 4.607 4.740 -0.004 0.000 0.184 95 N C -0.122 175.351 175.510 -0.062 0.000 1.037 95 N CA 0.070 53.115 53.050 -0.009 0.000 0.896 95 N CB -0.197 38.286 38.487 -0.006 0.000 0.959 95 N HN 0.322 nan 8.380 nan 0.000 0.442 96 N N 1.435 120.079 118.700 -0.093 0.000 2.499 96 N HA 0.065 4.803 4.740 -0.004 0.000 0.281 96 N C 1.075 176.464 175.510 -0.202 0.000 1.098 96 N CA -0.187 52.685 53.050 -0.297 0.000 0.979 96 N CB 1.350 39.337 38.487 -0.834 0.000 1.121 96 N HN 0.017 nan 8.380 nan 0.000 0.466 97 L N 2.210 123.316 121.223 -0.195 0.000 1.978 97 L HA -0.259 4.079 4.340 -0.004 0.000 0.218 97 L C 2.253 179.083 176.870 -0.066 0.000 1.075 97 L CA 1.468 56.242 54.840 -0.110 0.000 0.767 97 L CB -0.671 41.325 42.059 -0.104 0.000 0.890 97 L HN 0.561 nan 8.230 nan 0.000 0.434 98 S N -0.080 115.564 115.700 -0.092 0.000 2.368 98 S HA -0.123 4.345 4.470 -0.004 0.000 0.225 98 S C 1.994 176.668 174.600 0.124 0.000 1.030 98 S CA 1.097 59.316 58.200 0.032 0.000 0.999 98 S CB -0.703 62.517 63.200 0.034 0.000 0.844 98 S HN 0.627 nan 8.310 nan 0.000 0.459 99 G N 1.587 110.444 108.800 0.094 0.000 2.491 99 G HA2 -0.134 3.824 3.960 -0.004 0.000 0.218 99 G HA3 -0.134 3.824 3.960 -0.004 0.000 0.218 99 G C 1.480 176.430 174.900 0.084 0.000 1.180 99 G CA 1.012 46.246 45.100 0.224 0.000 0.774 99 G HN 0.569 nan 8.290 nan 0.000 0.562 100 G N 0.773 109.601 108.800 0.047 0.000 2.450 100 G HA2 -0.158 3.799 3.960 -0.004 0.000 0.220 100 G HA3 -0.158 3.799 3.960 -0.004 0.000 0.220 100 G C 1.773 176.693 174.900 0.034 0.000 1.130 100 G CA 0.792 45.910 45.100 0.030 0.000 0.760 100 G HN 0.465 nan 8.290 nan 0.000 0.557 101 I N -0.093 120.517 120.570 0.066 0.000 2.315 101 I HA -0.088 4.079 4.170 -0.004 0.000 0.248 101 I C 2.523 178.690 176.117 0.083 0.000 1.117 101 I CA 0.367 61.733 61.300 0.110 0.000 1.404 101 I CB -0.125 37.980 38.000 0.175 0.000 1.071 101 I HN 0.172 nan 8.210 nan 0.000 0.419 102 L N 0.898 122.114 121.223 -0.011 0.000 2.017 102 L HA -0.169 4.169 4.340 -0.004 0.000 0.208 102 L C 2.260 178.969 176.870 -0.270 0.000 1.073 102 L CA 1.881 56.455 54.840 -0.442 0.000 0.745 102 L CB -0.605 41.172 42.059 -0.470 0.000 0.894 102 L HN 0.130 nan 8.230 nan 0.000 0.432 103 L N -0.624 120.526 121.223 -0.123 0.000 2.046 103 L HA -0.186 4.152 4.340 -0.004 0.000 0.208 103 L C 2.574 179.434 176.870 -0.017 0.000 1.077 103 L CA 1.434 56.242 54.840 -0.054 0.000 0.747 103 L CB -0.720 41.343 42.059 0.008 0.000 0.896 103 L HN 0.339 nan 8.230 nan 0.000 0.432 104 E N 0.665 120.863 120.200 -0.004 0.000 2.058 104 E HA -0.245 4.103 4.350 -0.004 0.000 0.194 104 E C 2.036 178.648 176.600 0.021 0.000 0.997 104 E CA 1.491 57.902 56.400 0.017 0.000 0.801 104 E CB -0.017 29.701 29.700 0.031 0.000 0.746 104 E HN 0.294 nan 8.360 nan 0.000 0.450 105 E N 0.218 120.425 120.200 0.010 0.000 2.077 105 E HA -0.155 4.192 4.350 -0.004 0.000 0.193 105 E C 2.355 178.988 176.600 0.054 0.000 0.989 105 E CA 0.952 57.377 56.400 0.043 0.000 0.800 105 E CB -0.360 29.346 29.700 0.009 0.000 0.746 105 E HN 0.386 nan 8.360 nan 0.000 0.452 106 L N 1.324 122.543 121.223 -0.007 0.000 2.083 106 L HA -0.168 4.169 4.340 -0.004 0.000 0.209 106 L C 2.577 179.475 176.870 0.046 0.000 1.083 106 L CA 1.495 56.348 54.840 0.022 0.000 0.752 106 L CB -0.549 41.507 42.059 -0.005 0.000 0.899 106 L HN 0.133 nan 8.230 nan 0.000 0.433 107 S N -0.631 115.091 115.700 0.038 0.000 2.474 107 S HA -0.139 4.328 4.470 -0.004 0.000 0.235 107 S C 1.559 176.171 174.600 0.019 0.000 0.997 107 S CA 0.783 59.004 58.200 0.035 0.000 0.949 107 S CB -0.170 63.045 63.200 0.025 0.000 0.766 107 S HN 0.442 nan 8.310 nan 0.000 0.517 108 K N 0.431 120.842 120.400 0.020 0.000 2.413 108 K HA 0.432 4.749 4.320 -0.004 0.000 0.204 108 K C 0.815 177.390 176.600 -0.041 0.000 1.041 108 K CA 0.384 56.664 56.287 -0.010 0.000 1.082 108 K CB 0.620 33.123 32.500 0.004 0.000 0.871 108 K HN 0.351 nan 8.250 nan 0.000 0.535 109 A N 1.456 124.262 122.820 -0.024 0.000 2.412 109 A HA 0.071 4.389 4.320 -0.004 0.000 0.253 109 A C -0.406 177.105 177.584 -0.123 0.000 1.334 109 A CA -0.420 51.524 52.037 -0.155 0.000 0.929 109 A CB -0.658 18.346 19.000 0.007 0.000 0.983 109 A HN 0.223 nan 8.150 nan 0.000 0.508 110 N N 1.956 120.637 118.700 -0.031 0.000 2.132 110 N HA 0.063 4.800 4.740 -0.004 0.000 0.280 110 N C -2.825 172.831 175.510 0.244 0.000 1.318 110 N CA -0.066 53.043 53.050 0.098 0.000 0.822 110 N CB -0.195 38.336 38.487 0.072 0.000 1.058 110 N HN 0.218 nan 8.380 nan 0.000 0.489 111 P HA -0.063 nan 4.420 nan 0.000 0.265 111 P C -0.410 177.088 177.300 0.330 0.000 1.193 111 P CA -0.004 63.245 63.100 0.249 0.000 0.765 111 P CB 0.223 32.027 31.700 0.173 0.000 0.823 112 Y N 3.442 123.817 120.300 0.126 0.000 2.597 112 Y HA 0.028 4.575 4.550 -0.004 0.000 0.336 112 Y C 0.485 176.240 175.900 -0.243 0.000 1.216 112 Y CA 0.236 58.108 58.100 -0.380 0.000 1.463 112 Y CB 0.089 38.452 38.460 -0.162 0.000 1.303 112 Y HN 0.213 nan 8.280 nan 0.000 0.576 113 L N 7.165 127.685 121.223 -1.172 0.000 2.437 113 L HA 0.371 4.708 4.340 -0.004 0.000 0.243 113 L C 0.592 177.186 176.870 -0.459 0.000 1.346 113 L CA 0.326 54.782 54.840 -0.640 0.000 1.233 113 L CB -1.244 40.375 42.059 -0.733 0.000 1.436 113 L HN 0.907 nan 8.230 nan 0.000 0.416 114 G N 1.176 109.859 108.800 -0.194 0.000 2.337 114 G HA2 0.267 4.225 3.960 -0.004 0.000 0.298 114 G HA3 0.267 4.225 3.960 -0.004 0.000 0.298 114 G C -1.889 172.771 174.900 -0.399 0.000 1.335 114 G CA -0.582 44.466 45.100 -0.088 0.000 0.875 114 G HN 0.483 nan 8.290 nan 0.000 0.579 115 N N -2.082 116.162 118.700 -0.760 0.000 3.308 115 N HA 0.335 5.073 4.740 -0.004 0.000 0.276 115 N C 0.039 175.034 175.510 -0.858 0.000 1.533 115 N CA -0.208 51.921 53.050 -1.536 0.000 0.878 115 N CB 0.350 38.538 38.487 -0.498 0.000 1.566 115 N HN 0.262 nan 8.380 nan 0.000 0.546 116 D N -0.648 119.489 120.400 -0.437 0.000 2.265 116 D HA -0.114 4.523 4.640 -0.004 0.000 0.208 116 D C -0.049 176.066 176.300 -0.308 0.000 0.977 116 D CA 1.371 55.269 54.000 -0.171 0.000 0.871 116 D CB -0.391 40.357 40.800 -0.088 0.000 0.925 116 D HN 0.577 nan 8.370 nan 0.000 0.485 117 N N -0.303 118.127 118.700 -0.451 0.000 2.235 117 N HA 0.011 4.748 4.740 -0.004 0.000 0.209 117 N C -0.181 175.122 175.510 -0.344 0.000 1.122 117 N CA -0.039 52.775 53.050 -0.394 0.000 0.845 117 N CB 0.805 39.002 38.487 -0.483 0.000 1.004 117 N HN 0.060 nan 8.380 nan 0.000 0.499 118 T N -2.148 112.196 114.554 -0.349 0.000 2.908 118 T HA 0.482 4.830 4.350 -0.004 0.000 0.290 118 T C -2.938 171.649 174.700 -0.188 0.000 1.034 118 T CA -2.315 59.580 62.100 -0.342 0.000 1.010 118 T CB 2.082 70.632 68.868 -0.530 0.000 1.068 118 T HN -0.282 nan 8.240 nan 0.000 0.481 119 P HA 0.211 nan 4.420 nan 0.000 0.267 119 P C -0.125 177.151 177.300 -0.039 0.000 1.200 119 P CA -0.117 62.943 63.100 -0.067 0.000 0.772 119 P CB 0.435 32.108 31.700 -0.045 0.000 0.855 120 D N 0.857 121.244 120.400 -0.022 0.000 2.183 120 D HA -0.114 4.524 4.640 -0.004 0.000 0.205 120 D C 1.353 177.644 176.300 -0.015 0.000 0.962 120 D CA 1.088 55.090 54.000 0.004 0.000 0.849 120 D CB -0.896 39.910 40.800 0.010 0.000 0.978 120 D HN 0.506 nan 8.370 nan 0.000 0.488 121 N N 0.740 119.424 118.700 -0.027 0.000 2.513 121 N HA -0.214 4.524 4.740 -0.004 0.000 0.187 121 N C 0.146 175.607 175.510 -0.081 0.000 1.056 121 N CA 0.846 53.870 53.050 -0.044 0.000 0.907 121 N CB -0.224 38.246 38.487 -0.029 0.000 0.954 121 N HN 0.409 nan 8.380 nan 0.000 0.445 122 Q N -2.363 117.389 119.800 -0.080 0.000 2.482 122 Q HA 0.327 4.664 4.340 -0.004 0.000 0.286 122 Q C -1.359 174.613 176.000 -0.047 0.000 1.007 122 Q CA -1.043 54.693 55.803 -0.111 0.000 0.801 122 Q CB 0.540 29.257 28.738 -0.035 0.000 1.455 122 Q HN -0.096 nan 8.270 nan 0.000 0.398 123 F N 1.450 121.381 119.950 -0.032 0.000 2.506 123 F HA 0.258 4.783 4.527 -0.004 0.000 0.351 123 F C 0.277 176.039 175.800 -0.062 0.000 1.136 123 F CA 0.405 58.342 58.000 -0.104 0.000 1.298 123 F CB 0.485 39.395 39.000 -0.151 0.000 1.145 123 F HN 0.676 nan 8.300 nan 0.000 0.593 124 H N 2.919 122.004 119.070 0.026 0.000 2.609 124 H HA 0.597 5.151 4.556 -0.004 0.000 0.344 124 H C -1.166 174.104 175.328 -0.097 0.000 1.040 124 H CA -0.594 55.428 56.048 -0.045 0.000 1.216 124 H CB 0.843 30.567 29.762 -0.064 0.000 1.529 124 H HN 0.502 nan 8.280 nan 0.000 0.519 125 I N 5.353 125.576 120.570 -0.579 0.000 2.354 125 I HA 0.546 4.714 4.170 -0.004 0.000 0.292 125 I C 0.599 176.381 176.117 -0.559 0.000 0.989 125 I CA -0.175 60.870 61.300 -0.426 0.000 1.188 125 I CB 1.582 39.424 38.000 -0.264 0.000 1.342 125 I HN 0.781 nan 8.210 nan 0.000 0.457 126 G N 3.435 112.071 108.800 -0.274 0.000 2.870 126 G HA2 0.192 4.150 3.960 -0.004 0.000 0.299 126 G HA3 0.192 4.150 3.960 -0.004 0.000 0.299 126 G C -0.150 174.736 174.900 -0.023 0.000 1.324 126 G CA -0.239 44.793 45.100 -0.113 0.000 0.808 126 G HN 0.445 nan 8.290 nan 0.000 0.535 127 D N 0.069 120.484 120.400 0.025 0.000 2.264 127 D HA -0.034 4.603 4.640 -0.004 0.000 0.208 127 D C 2.415 178.739 176.300 0.040 0.000 0.966 127 D CA 1.227 55.241 54.000 0.023 0.000 0.864 127 D CB 0.036 40.855 40.800 0.033 0.000 0.933 127 D HN 0.370 nan 8.370 nan 0.000 0.499 128 A N 0.484 123.344 122.820 0.066 0.000 2.119 128 A HA -0.033 4.285 4.320 -0.004 0.000 0.216 128 A C 2.083 179.709 177.584 0.071 0.000 1.152 128 A CA 1.383 53.468 52.037 0.080 0.000 0.708 128 A CB 0.046 19.113 19.000 0.113 0.000 0.805 128 A HN 0.252 nan 8.150 nan 0.000 0.460 129 S N -2.745 112.980 115.700 0.041 0.000 2.632 129 S HA 0.680 5.147 4.470 -0.004 0.000 0.237 129 S C 0.376 174.977 174.600 0.003 0.000 1.037 129 S CA 0.458 58.675 58.200 0.029 0.000 1.009 129 S CB 0.118 63.319 63.200 0.001 0.000 0.974 129 S HN 1.154 nan 8.310 nan 0.000 0.544 130 A N 1.070 123.880 122.820 -0.016 0.000 2.587 130 A HA 0.832 5.150 4.320 -0.004 0.000 0.293 130 A C -0.899 176.659 177.584 -0.044 0.000 1.087 130 A CA -0.517 51.498 52.037 -0.036 0.000 0.692 130 A CB 1.612 20.577 19.000 -0.059 0.000 1.291 130 A HN 1.111 nan 8.150 nan 0.000 0.407 131 V N -1.407 118.466 119.914 -0.068 0.000 2.876 131 V HA 0.687 4.805 4.120 -0.004 0.000 0.312 131 V C -0.460 175.581 176.094 -0.089 0.000 1.085 131 V CA -0.901 61.349 62.300 -0.083 0.000 0.945 131 V CB 1.405 33.167 31.823 -0.103 0.000 1.017 131 V HN 0.940 nan 8.190 nan 0.000 0.428 132 E N 3.045 123.203 120.200 -0.070 0.000 2.398 132 E HA 0.583 4.931 4.350 -0.004 0.000 0.263 132 E C -0.325 176.333 176.600 0.095 0.000 1.046 132 E CA 0.023 56.435 56.400 0.020 0.000 0.908 132 E CB 1.357 31.113 29.700 0.093 0.000 0.963 132 E HN 0.801 nan 8.360 nan 0.000 0.431 133 I N -2.191 118.429 120.570 0.083 0.000 3.095 133 I HA 0.577 4.744 4.170 -0.004 0.000 0.310 133 I C -1.200 174.722 176.117 -0.324 0.000 1.196 133 I CA -1.205 60.075 61.300 -0.032 0.000 0.985 133 I CB 2.220 40.031 38.000 -0.316 0.000 1.250 133 I HN 0.211 nan 8.210 nan 0.000 0.446 134 K N 2.133 122.297 120.400 -0.394 0.000 2.422 134 K HA 0.597 4.915 4.320 -0.004 0.000 0.251 134 K C -1.597 174.818 176.600 -0.308 0.000 0.933 134 K CA -0.546 55.425 56.287 -0.526 0.000 0.798 134 K CB 2.375 34.479 32.500 -0.659 0.000 1.238 134 K HN 0.349 nan 8.250 nan 0.000 0.428 135 F N 0.181 120.120 119.950 -0.018 0.000 2.364 135 F HA 0.082 4.607 4.527 -0.004 0.000 0.316 135 F C 2.126 177.977 175.800 0.085 0.000 1.133 135 F CA -0.364 57.650 58.000 0.023 0.000 1.051 135 F CB 0.700 39.688 39.000 -0.020 0.000 1.342 135 F HN 0.647 nan 8.300 nan 0.000 0.507 136 S N 0.334 116.213 115.700 0.299 0.000 2.402 136 S HA -0.265 4.203 4.470 -0.004 0.000 0.233 136 S C 1.141 175.817 174.600 0.128 0.000 1.030 136 S CA 1.593 59.917 58.200 0.206 0.000 1.003 136 S CB -0.976 62.290 63.200 0.110 0.000 0.813 136 S HN 0.741 nan 8.310 nan 0.000 0.477 137 N N 1.147 119.914 118.700 0.112 0.000 2.370 137 N HA 0.284 5.022 4.740 -0.004 0.000 0.198 137 N C 1.246 176.761 175.510 0.008 0.000 1.156 137 N CA 0.605 53.683 53.050 0.047 0.000 0.839 137 N CB -0.482 38.027 38.487 0.036 0.000 0.989 137 N HN 0.625 nan 8.380 nan 0.000 0.468 138 G N -0.322 108.467 108.800 -0.018 0.000 2.234 138 G HA2 -0.341 3.617 3.960 -0.004 0.000 0.260 138 G HA3 -0.341 3.617 3.960 -0.004 0.000 0.260 138 G C 0.195 175.007 174.900 -0.146 0.000 0.987 138 G CA 0.535 45.555 45.100 -0.133 0.000 0.625 138 G HN 0.905 nan 8.290 nan 0.000 0.532 139 S N -0.009 115.674 115.700 -0.028 0.000 2.572 139 S HA 0.553 5.021 4.470 -0.004 0.000 0.279 139 S C 0.109 174.634 174.600 -0.126 0.000 1.341 139 S CA 0.147 58.338 58.200 -0.015 0.000 1.043 139 S CB 1.779 65.051 63.200 0.120 0.000 0.887 139 S HN 0.587 nan 8.310 nan 0.000 0.516 140 Q N 0.890 120.590 119.800 -0.166 0.000 2.214 140 Q HA 0.504 4.841 4.340 -0.004 0.000 0.251 140 Q C -0.627 175.273 176.000 -0.166 0.000 0.936 140 Q CA -0.497 55.152 55.803 -0.256 0.000 0.894 140 Q CB 1.187 29.799 28.738 -0.211 0.000 1.252 140 Q HN 0.855 nan 8.270 nan 0.000 0.448 141 D N 0.092 120.353 120.400 -0.232 0.000 3.309 141 D HA 0.467 5.105 4.640 -0.004 0.000 0.335 141 D C -1.504 174.723 176.300 -0.121 0.000 1.393 141 D CA -0.396 53.528 54.000 -0.126 0.000 0.963 141 D CB 1.071 41.813 40.800 -0.096 0.000 1.431 141 D HN 0.541 nan 8.370 nan 0.000 0.583 142 I N -1.177 119.344 120.570 -0.082 0.000 2.994 142 I HA 0.720 4.887 4.170 -0.004 0.000 0.306 142 I C -1.838 174.233 176.117 -0.075 0.000 1.195 142 I CA -0.982 60.271 61.300 -0.079 0.000 1.001 142 I CB 2.551 40.520 38.000 -0.053 0.000 1.244 142 I HN 0.267 nan 8.210 nan 0.000 0.437 143 L N 4.394 125.556 121.223 -0.102 0.000 2.381 143 L HA 0.610 4.948 4.340 -0.004 0.000 0.268 143 L C -1.596 175.242 176.870 -0.054 0.000 0.997 143 L CA -0.440 54.339 54.840 -0.102 0.000 0.818 143 L CB 2.074 43.970 42.059 -0.271 0.000 1.310 143 L HN 0.655 nan 8.230 nan 0.000 0.416 144 L N 6.948 128.181 121.223 0.018 0.000 2.371 144 L HA 0.501 4.839 4.340 -0.004 0.000 0.262 144 L C -2.211 174.722 176.870 0.104 0.000 1.054 144 L CA -1.282 53.589 54.840 0.052 0.000 0.924 144 L CB 0.735 42.844 42.059 0.084 0.000 1.295 144 L HN 0.519 nan 8.230 nan 0.000 0.441 145 P HA 0.410 nan 4.420 nan 0.000 0.289 145 P C -0.559 176.833 177.300 0.153 0.000 1.300 145 P CA -0.524 62.687 63.100 0.186 0.000 0.828 145 P CB 2.036 33.862 31.700 0.211 0.000 1.235 146 N N -1.500 117.302 118.700 0.170 0.000 2.463 146 N HA 0.144 4.881 4.740 -0.004 0.000 0.183 146 N C -0.230 175.363 175.510 0.138 0.000 1.064 146 N CA 0.619 53.749 53.050 0.133 0.000 0.879 146 N CB 0.357 38.909 38.487 0.109 0.000 1.148 146 N HN 0.132 nan 8.380 nan 0.000 0.451 147 V N 1.612 121.629 119.914 0.172 0.000 2.733 147 V HA 0.483 4.600 4.120 -0.004 0.000 0.306 147 V C -0.797 175.429 176.094 0.220 0.000 1.084 147 V CA -0.711 61.693 62.300 0.173 0.000 0.905 147 V CB 2.849 34.769 31.823 0.162 0.000 1.010 147 V HN -0.073 nan 8.190 nan 0.000 0.424 148 I N 5.072 125.762 120.570 0.201 0.000 2.436 148 I HA 0.480 4.647 4.170 -0.004 0.000 0.289 148 I C -0.989 175.264 176.117 0.227 0.000 1.010 148 I CA -0.655 60.782 61.300 0.229 0.000 1.098 148 I CB 2.004 40.112 38.000 0.180 0.000 1.266 148 I HN 0.344 nan 8.210 nan 0.000 0.434 149 I N 6.765 127.494 120.570 0.264 0.000 2.312 149 I HA 0.420 4.588 4.170 -0.004 0.000 0.290 149 I C 0.099 176.424 176.117 0.348 0.000 1.008 149 I CA -0.193 61.290 61.300 0.305 0.000 1.226 149 I CB 1.042 39.238 38.000 0.328 0.000 1.371 149 I HN 0.515 nan 8.210 nan 0.000 0.468 150 M N 3.489 123.284 119.600 0.324 0.000 2.762 150 M HA 0.541 5.019 4.480 -0.004 0.000 0.306 150 M C 0.753 177.206 176.300 0.255 0.000 1.223 150 M CA -0.620 54.830 55.300 0.251 0.000 0.896 150 M CB 2.264 34.947 32.600 0.137 0.000 1.684 150 M HN 0.643 nan 8.290 nan 0.000 0.491 151 G N 0.248 109.012 108.800 -0.060 0.000 2.621 151 G HA2 0.534 4.492 3.960 -0.004 0.000 0.271 151 G HA3 0.534 4.492 3.960 -0.004 0.000 0.271 151 G C -0.390 174.459 174.900 -0.084 0.000 1.236 151 G CA -0.590 44.269 45.100 -0.401 0.000 0.958 151 G HN 0.868 nan 8.290 nan 0.000 0.512 152 A N -0.483 122.310 122.820 -0.044 0.000 2.561 152 A HA 0.401 4.718 4.320 -0.004 0.000 0.234 152 A C 0.843 178.483 177.584 0.093 0.000 1.055 152 A CA 0.488 52.580 52.037 0.092 0.000 0.756 152 A CB -0.151 18.970 19.000 0.201 0.000 0.986 152 A HN 0.791 nan 8.150 nan 0.000 0.505 153 E N 2.810 123.034 120.200 0.040 0.000 2.849 153 E HA 0.326 4.674 4.350 -0.004 0.000 0.257 153 E C -2.016 174.457 176.600 -0.212 0.000 1.306 153 E CA -1.475 54.907 56.400 -0.030 0.000 1.058 153 E CB -0.392 29.264 29.700 -0.073 0.000 1.249 153 E HN 0.323 nan 8.360 nan 0.000 0.638 154 P HA -0.233 nan 4.420 nan 0.000 0.214 154 P C 0.015 177.098 177.300 -0.361 0.000 1.172 154 P CA 1.926 64.650 63.100 -0.627 0.000 0.925 154 P CB -0.193 31.196 31.700 -0.519 0.000 0.793 155 D N -0.592 119.521 120.400 -0.478 0.000 2.346 155 D HA -0.015 4.623 4.640 -0.004 0.000 0.260 155 D C 0.877 176.842 176.300 -0.559 0.000 1.252 155 D CA 0.080 53.608 54.000 -0.787 0.000 0.895 155 D CB 0.235 40.670 40.800 -0.609 0.000 1.097 155 D HN -0.189 nan 8.370 nan 0.000 0.489 156 L N 4.287 125.082 121.223 -0.713 0.000 2.362 156 L HA -0.063 4.274 4.340 -0.004 0.000 0.219 156 L C 1.709 178.290 176.870 -0.482 0.000 1.134 156 L CA 0.725 55.193 54.840 -0.621 0.000 0.807 156 L CB -0.474 41.026 42.059 -0.931 0.000 0.927 156 L HN 0.445 nan 8.230 nan 0.000 0.447 157 F N -0.772 118.870 119.950 -0.514 0.000 2.367 157 F HA 0.035 4.556 4.527 -0.010 0.000 0.298 157 F C 1.495 177.069 175.800 -0.375 0.000 1.094 157 F CA -0.357 57.342 58.000 -0.501 0.000 1.409 157 F CB -0.587 37.902 39.000 -0.852 0.000 1.064 157 F HN -0.012 nan 8.300 nan 0.000 0.528 158 E N 0.970 121.109 120.200 -0.100 0.000 2.376 158 E HA 0.130 4.477 4.350 -0.004 0.000 0.266 158 E C -0.283 176.391 176.600 0.123 0.000 1.009 158 E CA 0.504 56.895 56.400 -0.016 0.000 0.902 158 E CB 0.752 30.418 29.700 -0.057 0.000 0.972 158 E HN -0.056 nan 8.360 nan 0.000 0.439 159 T N 4.248 118.923 114.554 0.202 0.000 2.965 159 T HA 0.344 4.691 4.350 -0.004 0.000 0.306 159 T C -0.582 174.259 174.700 0.235 0.000 0.991 159 T CA -0.959 61.327 62.100 0.309 0.000 1.001 159 T CB 0.488 69.635 68.868 0.464 0.000 0.984 159 T HN 0.554 nan 8.240 nan 0.000 0.446 160 N N 1.172 119.990 118.700 0.197 0.000 3.418 160 N HA 0.812 5.549 4.740 -0.004 0.000 0.316 160 N C -1.236 174.353 175.510 0.132 0.000 1.601 160 N CA -0.841 52.297 53.050 0.145 0.000 0.805 160 N CB 1.190 39.731 38.487 0.090 0.000 1.873 160 N HN 0.544 nan 8.380 nan 0.000 0.615 161 S N -2.122 113.629 115.700 0.085 0.000 2.611 161 S HA 0.856 5.323 4.470 -0.004 0.000 0.268 161 S C -1.514 173.107 174.600 0.036 0.000 1.156 161 S CA -0.296 57.951 58.200 0.079 0.000 0.817 161 S CB 0.831 64.091 63.200 0.099 0.000 1.122 161 S HN 1.705 nan 8.310 nan 0.000 0.466 162 S N 0.470 116.201 115.700 0.051 0.000 2.595 162 S HA 0.582 5.049 4.470 -0.004 0.000 0.270 162 S C -1.815 172.819 174.600 0.058 0.000 1.145 162 S CA -1.057 57.166 58.200 0.038 0.000 0.825 162 S CB 0.911 64.130 63.200 0.032 0.000 1.107 162 S HN 0.784 nan 8.310 nan 0.000 0.461 163 N N 0.338 119.072 118.700 0.056 0.000 2.477 163 N HA 0.449 5.187 4.740 -0.004 0.000 0.284 163 N C -0.443 175.101 175.510 0.056 0.000 1.182 163 N CA -0.682 52.408 53.050 0.066 0.000 0.949 163 N CB 0.730 39.263 38.487 0.076 0.000 1.204 163 N HN 0.583 nan 8.380 nan 0.000 0.526 164 I N 1.361 121.967 120.570 0.061 0.000 2.683 164 I HA -0.047 4.121 4.170 -0.004 0.000 0.286 164 I C 0.919 177.061 176.117 0.043 0.000 1.175 164 I CA 0.341 61.673 61.300 0.054 0.000 1.429 164 I CB -0.422 37.614 38.000 0.060 0.000 1.371 164 I HN 0.419 nan 8.210 nan 0.000 0.569 165 S N 7.022 122.747 115.700 0.041 0.000 2.454 165 S HA 0.765 5.233 4.470 -0.004 0.000 0.306 165 S C -0.331 174.307 174.600 0.064 0.000 1.100 165 S CA -0.923 57.298 58.200 0.035 0.000 1.087 165 S CB 2.034 65.255 63.200 0.035 0.000 1.019 165 S HN 0.422 nan 8.310 nan 0.000 0.480 166 L N 1.514 122.795 121.223 0.097 0.000 2.635 166 L HA 0.542 4.880 4.340 -0.004 0.000 0.250 166 L C 1.025 177.977 176.870 0.136 0.000 1.117 166 L CA -1.502 53.420 54.840 0.137 0.000 0.834 166 L CB 0.353 42.543 42.059 0.219 0.000 1.544 166 L HN 0.603 nan 8.230 nan 0.000 0.511 167 R N 1.037 121.607 120.500 0.116 0.000 2.758 167 R HA -0.035 4.303 4.340 -0.004 0.000 0.263 167 R C 0.108 176.473 176.300 0.107 0.000 1.010 167 R CA 0.086 56.238 56.100 0.087 0.000 1.114 167 R CB -0.162 30.171 30.300 0.056 0.000 0.985 167 R HN 0.598 nan 8.270 nan 0.000 0.439 168 N N 1.656 120.404 118.700 0.081 0.000 2.741 168 N HA -0.236 4.502 4.740 -0.004 0.000 0.251 168 N C -0.904 174.679 175.510 0.120 0.000 1.112 168 N CA 1.190 54.289 53.050 0.082 0.000 0.750 168 N CB -1.288 37.234 38.487 0.060 0.000 1.119 168 N HN 0.848 nan 8.380 nan 0.000 0.561 169 N N -1.580 117.193 118.700 0.123 0.000 2.727 169 N HA -0.280 4.458 4.740 -0.004 0.000 0.249 169 N C -0.637 174.976 175.510 0.171 0.000 1.048 169 N CA 0.843 53.966 53.050 0.122 0.000 0.714 169 N CB -1.311 37.230 38.487 0.090 0.000 0.959 169 N HN 0.516 nan 8.380 nan 0.000 0.544 170 Y N 1.136 121.482 120.300 0.077 0.000 2.327 170 Y HA 0.406 4.954 4.550 -0.004 0.000 0.336 170 Y C 0.289 176.269 175.900 0.134 0.000 1.035 170 Y CA -0.546 57.615 58.100 0.103 0.000 1.165 170 Y CB 0.681 39.175 38.460 0.058 0.000 1.181 170 Y HN 0.053 nan 8.280 nan 0.000 0.494 171 M N 10.186 129.504 119.600 -0.471 0.000 2.023 171 M HA 0.245 4.723 4.480 -0.004 0.000 0.325 171 M C -1.814 174.234 176.300 -0.420 0.000 0.963 171 M CA -1.817 53.279 55.300 -0.341 0.000 0.928 171 M CB 1.755 34.291 32.600 -0.107 0.000 1.429 171 M HN 0.468 nan 8.290 nan 0.000 0.404 172 P HA -0.136 nan 4.420 nan 0.000 0.221 172 P C 0.969 178.374 177.300 0.175 0.000 1.145 172 P CA 1.315 64.425 63.100 0.016 0.000 0.795 172 P CB -0.003 31.788 31.700 0.152 0.000 0.775 173 S N -1.696 114.047 115.700 0.071 0.000 2.607 173 S HA 0.049 4.517 4.470 -0.004 0.000 0.224 173 S C 1.352 175.971 174.600 0.032 0.000 0.969 173 S CA 0.158 58.414 58.200 0.095 0.000 0.927 173 S CB -1.206 62.045 63.200 0.085 0.000 0.772 173 S HN 0.240 nan 8.310 nan 0.000 0.533 174 N N 0.388 119.036 118.700 -0.086 0.000 2.205 174 N HA 0.143 4.881 4.740 -0.004 0.000 0.201 174 N C -0.191 174.991 175.510 -0.548 0.000 1.128 174 N CA 0.010 52.882 53.050 -0.296 0.000 0.867 174 N CB 0.304 38.549 38.487 -0.403 0.000 0.996 174 N HN 0.463 nan 8.380 nan 0.000 0.503 175 H N -1.093 118.019 119.070 0.069 0.000 2.637 175 H HA 0.235 4.788 4.556 -0.004 0.000 0.245 175 H C 1.149 176.366 175.328 -0.185 0.000 1.190 175 H CA 0.415 56.477 56.048 0.023 0.000 0.934 175 H CB 0.893 30.765 29.762 0.183 0.000 1.950 175 H HN 0.269 nan 8.280 nan 0.000 0.614 176 G N 0.994 109.829 108.800 0.058 0.000 2.396 176 G HA2 -0.400 3.557 3.960 -0.004 0.000 0.242 176 G HA3 -0.400 3.557 3.960 -0.004 0.000 0.242 176 G C 1.048 175.986 174.900 0.063 0.000 1.069 176 G CA 0.670 45.863 45.100 0.155 0.000 0.633 176 G HN 0.393 nan 8.290 nan 0.000 0.517 177 F N 1.734 121.807 119.950 0.205 0.000 2.171 177 F HA 0.318 4.843 4.527 -0.004 0.000 0.300 177 F C 2.200 178.145 175.800 0.242 0.000 1.090 177 F CA 1.796 59.914 58.000 0.196 0.000 1.293 177 F CB -0.502 38.618 39.000 0.200 0.000 1.013 177 F HN 1.116 nan 8.300 nan 0.000 0.486 178 G N 0.179 109.194 108.800 0.359 0.000 2.846 178 G HA2 0.069 4.026 3.960 -0.004 0.000 0.660 178 G HA3 0.069 4.026 3.960 -0.004 0.000 0.660 178 G C -0.514 174.518 174.900 0.221 0.000 1.464 178 G CA -0.497 44.753 45.100 0.250 0.000 0.891 178 G HN 0.874 nan 8.290 nan 0.000 0.552 179 S N -1.223 114.573 115.700 0.160 0.000 2.588 179 S HA 0.700 5.168 4.470 -0.004 0.000 0.269 179 S C -0.078 174.589 174.600 0.111 0.000 1.157 179 S CA -0.480 57.798 58.200 0.131 0.000 0.824 179 S CB 1.264 64.529 63.200 0.109 0.000 1.126 179 S HN 1.385 nan 8.310 nan 0.000 0.464 180 I N 1.650 122.279 120.570 0.098 0.000 2.845 180 I HA 0.245 4.412 4.170 -0.004 0.000 0.296 180 I C 0.886 177.060 176.117 0.095 0.000 1.216 180 I CA 0.477 61.834 61.300 0.095 0.000 1.438 180 I CB 0.207 38.255 38.000 0.080 0.000 1.342 180 I HN 0.864 nan 8.210 nan 0.000 0.577 181 A N 8.107 130.988 122.820 0.102 0.000 2.292 181 A HA 0.701 5.019 4.320 -0.004 0.000 0.319 181 A C -0.469 177.180 177.584 0.109 0.000 1.206 181 A CA -0.517 51.580 52.037 0.100 0.000 0.835 181 A CB 0.537 19.595 19.000 0.097 0.000 1.164 181 A HN 0.517 nan 8.150 nan 0.000 0.505 182 I N 3.777 124.410 120.570 0.104 0.000 2.382 182 I HA 0.282 4.450 4.170 -0.004 0.000 0.286 182 I C -0.416 175.776 176.117 0.125 0.000 1.002 182 I CA -0.470 60.900 61.300 0.117 0.000 1.135 182 I CB 1.074 39.135 38.000 0.102 0.000 1.288 182 I HN 0.269 nan 8.210 nan 0.000 0.448 183 V N 5.585 125.590 119.914 0.153 0.000 2.427 183 V HA 0.357 4.474 4.120 -0.004 0.000 0.286 183 V C 0.528 176.754 176.094 0.220 0.000 1.034 183 V CA -0.394 62.006 62.300 0.165 0.000 0.893 183 V CB 1.726 33.637 31.823 0.146 0.000 0.982 183 V HN 0.724 nan 8.190 nan 0.000 0.452 184 T N 6.337 121.023 114.554 0.220 0.000 2.738 184 T HA 0.451 4.799 4.350 -0.004 0.000 0.298 184 T C -0.777 174.160 174.700 0.394 0.000 0.962 184 T CA 0.032 62.284 62.100 0.252 0.000 0.972 184 T CB -0.009 68.961 68.868 0.170 0.000 0.928 184 T HN 0.401 nan 8.240 nan 0.000 0.474 185 F N 3.027 123.139 119.950 0.270 0.000 2.449 185 F HA 0.571 5.095 4.527 -0.005 0.000 0.342 185 F C 0.049 176.108 175.800 0.432 0.000 1.127 185 F CA -1.565 56.637 58.000 0.336 0.000 0.975 185 F CB 1.846 41.065 39.000 0.365 0.000 1.146 185 F HN 0.387 nan 8.300 nan 0.000 0.444 186 S N 8.366 124.168 115.700 0.170 0.000 2.150 186 S HA 0.339 4.807 4.470 -0.004 0.000 0.171 186 S C -1.708 172.811 174.600 -0.135 0.000 1.620 186 S CA -1.445 56.823 58.200 0.114 0.000 1.190 186 S CB 0.400 63.724 63.200 0.206 0.000 1.102 186 S HN 0.527 nan 8.310 nan 0.000 0.464 187 P HA -0.114 nan 4.420 nan 0.000 0.219 187 P C 0.818 178.007 177.300 -0.184 0.000 1.146 187 P CA 0.998 63.724 63.100 -0.623 0.000 0.808 187 P CB 0.236 31.472 31.700 -0.773 0.000 0.779 188 E N -1.012 119.150 120.200 -0.064 0.000 2.347 188 E HA -0.078 4.269 4.350 -0.004 0.000 0.196 188 E C 0.048 176.452 176.600 -0.328 0.000 1.008 188 E CA 0.699 56.992 56.400 -0.177 0.000 0.852 188 E CB -0.247 29.326 29.700 -0.212 0.000 0.783 188 E HN 0.500 nan 8.360 nan 0.000 0.505 189 Y N -0.175 120.163 120.300 0.064 0.000 2.331 189 Y HA 0.329 4.876 4.550 -0.006 0.000 0.334 189 Y C 0.247 176.291 175.900 0.241 0.000 0.960 189 Y CA -0.572 57.645 58.100 0.196 0.000 1.130 189 Y CB 1.986 40.654 38.460 0.348 0.000 1.164 189 Y HN -0.266 nan 8.280 nan 0.000 0.458 190 S N 3.456 119.312 115.700 0.259 0.000 2.632 190 S HA 0.759 5.227 4.470 -0.004 0.000 0.289 190 S C -1.024 173.462 174.600 -0.190 0.000 1.115 190 S CA -0.715 57.514 58.200 0.049 0.000 0.889 190 S CB 0.620 63.747 63.200 -0.122 0.000 1.116 190 S HN 0.450 nan 8.310 nan 0.000 0.486 191 F N 1.148 120.841 119.950 -0.428 0.000 2.411 191 F HA 0.751 5.276 4.527 -0.003 0.000 0.324 191 F C 0.164 175.855 175.800 -0.182 0.000 1.086 191 F CA -1.130 56.475 58.000 -0.658 0.000 1.028 191 F CB 0.597 39.000 39.000 -0.994 0.000 1.284 191 F HN 0.565 nan 8.300 nan 0.000 0.501 192 R N 1.919 122.525 120.500 0.177 0.000 2.494 192 R HA 0.555 4.892 4.340 -0.004 0.000 0.305 192 R C -1.984 174.458 176.300 0.236 0.000 0.959 192 R CA -0.741 55.435 56.100 0.126 0.000 0.864 192 R CB 1.197 31.630 30.300 0.222 0.000 1.159 192 R HN 0.818 nan 8.270 nan 0.000 0.446 193 F N 2.218 122.195 119.950 0.045 0.000 2.529 193 F HA 0.451 4.973 4.527 -0.008 0.000 0.320 193 F C -0.937 174.976 175.800 0.188 0.000 1.118 193 F CA -1.449 56.562 58.000 0.019 0.000 0.915 193 F CB 0.991 39.773 39.000 -0.364 0.000 1.161 193 F HN 0.495 nan 8.300 nan 0.000 0.445 194 N N 1.848 120.753 118.700 0.341 0.000 2.518 194 N HA 0.262 5.000 4.740 -0.004 0.000 0.283 194 N C -0.667 175.061 175.510 0.362 0.000 1.119 194 N CA -0.546 52.647 53.050 0.239 0.000 0.983 194 N CB 1.076 39.672 38.487 0.181 0.000 1.139 194 N HN 0.774 nan 8.380 nan 0.000 0.465 195 D N 0.965 121.577 120.400 0.354 0.000 2.507 195 D HA 0.053 4.690 4.640 -0.004 0.000 0.280 195 D C 0.402 176.853 176.300 0.250 0.000 1.219 195 D CA -0.474 53.749 54.000 0.371 0.000 1.085 195 D CB 0.074 41.138 40.800 0.439 0.000 1.134 195 D HN 0.663 nan 8.370 nan 0.000 0.583 196 N N -0.943 117.889 118.700 0.219 0.000 2.348 196 N HA -0.150 4.588 4.740 -0.004 0.000 0.185 196 N C 0.379 175.967 175.510 0.129 0.000 1.019 196 N CA 1.097 54.242 53.050 0.159 0.000 0.880 196 N CB -0.301 38.272 38.487 0.143 0.000 0.965 196 N HN 0.359 nan 8.380 nan 0.000 0.437 197 S N -0.675 115.107 115.700 0.137 0.000 2.062 197 S HA 0.401 4.869 4.470 -0.004 0.000 0.163 197 S C 0.196 174.839 174.600 0.073 0.000 1.612 197 S CA -0.847 57.410 58.200 0.096 0.000 1.251 197 S CB -0.328 62.924 63.200 0.087 0.000 1.174 197 S HN 0.200 nan 8.310 nan 0.000 0.428 198 M N -0.002 119.638 119.600 0.066 0.000 2.642 198 M HA -0.255 4.223 4.480 -0.004 0.000 0.184 198 M C -0.522 175.771 176.300 -0.012 0.000 0.572 198 M CA 0.933 56.252 55.300 0.031 0.000 0.537 198 M CB -2.130 30.478 32.600 0.014 0.000 1.960 198 M HN 0.706 nan 8.290 nan 0.000 0.659 199 N N 1.814 120.512 118.700 -0.002 0.000 2.439 199 N HA 0.267 5.005 4.740 -0.004 0.000 0.249 199 N C -0.551 174.823 175.510 -0.226 0.000 1.003 199 N CA -0.400 52.558 53.050 -0.153 0.000 0.942 199 N CB 0.715 39.129 38.487 -0.122 0.000 1.115 199 N HN 0.271 nan 8.380 nan 0.000 0.505 200 E N 2.566 122.580 120.200 -0.310 0.000 2.070 200 E HA 0.119 4.467 4.350 -0.004 0.000 0.282 200 E C -0.844 175.435 176.600 -0.534 0.000 1.104 200 E CA 0.091 56.315 56.400 -0.293 0.000 0.876 200 E CB 0.532 30.107 29.700 -0.208 0.000 1.055 200 E HN 0.349 nan 8.360 nan 0.000 0.401 201 F N 2.497 122.120 119.950 -0.546 0.000 2.425 201 F HA 0.327 4.850 4.527 -0.006 0.000 0.331 201 F C 0.372 175.654 175.800 -0.863 0.000 1.085 201 F CA -0.941 56.595 58.000 -0.774 0.000 1.028 201 F CB 0.895 39.237 39.000 -1.096 0.000 1.177 201 F HN 0.266 nan 8.300 nan 0.000 0.487 202 I N 2.252 122.614 120.570 -0.348 0.000 2.354 202 I HA 0.178 4.346 4.170 -0.004 0.000 0.292 202 I C -0.144 175.895 176.117 -0.130 0.000 0.989 202 I CA -0.925 60.198 61.300 -0.295 0.000 1.188 202 I CB 1.194 38.990 38.000 -0.340 0.000 1.342 202 I HN 0.509 nan 8.210 nan 0.000 0.457 203 Q N 4.996 124.676 119.800 -0.200 0.000 2.289 203 Q HA -0.002 4.335 4.340 -0.004 0.000 0.273 203 Q C -0.349 175.613 176.000 -0.064 0.000 1.029 203 Q CA 0.378 56.064 55.803 -0.195 0.000 0.896 203 Q CB 0.292 28.363 28.738 -1.111 0.000 1.182 203 Q HN 0.427 nan 8.270 nan 0.000 0.385 204 D N 5.008 125.450 120.400 0.070 0.000 2.417 204 D HA 0.057 4.695 4.640 -0.004 0.000 0.250 204 D C -1.823 174.498 176.300 0.035 0.000 1.166 204 D CA -1.820 52.262 54.000 0.137 0.000 0.881 204 D CB 1.392 42.255 40.800 0.104 0.000 1.164 204 D HN 0.439 nan 8.370 nan 0.000 0.467 205 P HA -0.096 nan 4.420 nan 0.000 0.217 205 P C 0.905 178.279 177.300 0.122 0.000 1.150 205 P CA 1.460 64.617 63.100 0.095 0.000 0.832 205 P CB 0.188 31.893 31.700 0.008 0.000 0.787 206 A N -0.491 122.346 122.820 0.028 0.000 1.908 206 A HA -0.197 4.121 4.320 -0.004 0.000 0.218 206 A C 2.119 179.569 177.584 -0.223 0.000 1.181 206 A CA 1.559 53.537 52.037 -0.098 0.000 0.627 206 A CB -1.682 17.248 19.000 -0.118 0.000 0.818 206 A HN 0.175 nan 8.150 nan 0.000 0.445 207 L N -0.446 120.661 121.223 -0.193 0.000 2.141 207 L HA -0.074 4.263 4.340 -0.004 0.000 0.209 207 L C 2.384 179.227 176.870 -0.045 0.000 1.094 207 L CA 2.591 57.317 54.840 -0.191 0.000 0.763 207 L CB -0.802 41.175 42.059 -0.136 0.000 0.908 207 L HN 0.348 nan 8.230 nan 0.000 0.437 208 T N -0.422 114.150 114.554 0.029 0.000 2.821 208 T HA -0.136 4.211 4.350 -0.004 0.000 0.267 208 T C 1.733 176.462 174.700 0.048 0.000 1.046 208 T CA 1.504 63.682 62.100 0.131 0.000 1.139 208 T CB -0.269 68.741 68.868 0.237 0.000 0.871 208 T HN 0.278 nan 8.240 nan 0.000 0.454 209 L N 0.876 122.013 121.223 -0.144 0.000 2.056 209 L HA 0.153 4.490 4.340 -0.004 0.000 0.207 209 L C 2.242 178.952 176.870 -0.266 0.000 1.078 209 L CA 1.655 56.245 54.840 -0.417 0.000 0.749 209 L CB -0.646 40.973 42.059 -0.733 0.000 0.901 209 L HN 0.225 nan 8.230 nan 0.000 0.433 210 M N -1.415 118.039 119.600 -0.243 0.000 2.202 210 M HA -0.250 4.228 4.480 -0.004 0.000 0.262 210 M C 2.278 178.497 176.300 -0.135 0.000 1.063 210 M CA 1.895 57.057 55.300 -0.230 0.000 1.097 210 M CB -0.593 31.847 32.600 -0.267 0.000 1.382 210 M HN 0.497 nan 8.290 nan 0.000 0.413 211 H N 0.076 119.074 119.070 -0.120 0.000 2.357 211 H HA -0.134 4.421 4.556 -0.002 0.000 0.301 211 H C 2.121 177.414 175.328 -0.058 0.000 1.082 211 H CA 1.594 57.604 56.048 -0.064 0.000 1.342 211 H CB 0.300 30.110 29.762 0.080 0.000 1.389 211 H HN 0.239 nan 8.280 nan 0.000 0.511 212 Q N 0.376 120.298 119.800 0.204 0.000 2.167 212 Q HA -0.068 4.270 4.340 -0.004 0.000 0.202 212 Q C 2.585 178.589 176.000 0.006 0.000 0.970 212 Q CA 0.882 56.798 55.803 0.188 0.000 0.855 212 Q CB -0.099 28.711 28.738 0.120 0.000 0.911 212 Q HN 0.558 nan 8.270 nan 0.000 0.438 213 L N -0.094 121.060 121.223 -0.115 0.000 2.201 213 L HA -0.097 4.240 4.340 -0.004 0.000 0.212 213 L C 2.222 178.942 176.870 -0.251 0.000 1.105 213 L CA 0.594 55.333 54.840 -0.169 0.000 0.775 213 L CB -0.316 41.602 42.059 -0.236 0.000 0.913 213 L HN 0.164 nan 8.230 nan 0.000 0.440 214 I N -1.203 119.157 120.570 -0.349 0.000 2.233 214 I HA -0.261 3.906 4.170 -0.004 0.000 0.243 214 I C 2.618 178.318 176.117 -0.694 0.000 1.093 214 I CA 0.883 61.856 61.300 -0.545 0.000 1.380 214 I CB -0.461 37.188 38.000 -0.585 0.000 1.067 214 I HN 0.290 nan 8.210 nan 0.000 0.413 215 H N 0.445 119.245 119.070 -0.449 0.000 2.387 215 H HA -0.112 4.441 4.556 -0.005 0.000 0.299 215 H C 2.594 177.827 175.328 -0.158 0.000 1.099 215 H CA 1.629 57.494 56.048 -0.305 0.000 1.315 215 H CB -0.173 29.514 29.762 -0.125 0.000 1.380 215 H HN 0.252 nan 8.280 nan 0.000 0.513 216 S N 0.739 116.441 115.700 0.003 0.000 2.356 216 S HA -0.127 4.340 4.470 -0.004 0.000 0.223 216 S C 2.298 176.921 174.600 0.039 0.000 1.032 216 S CA 0.953 59.174 58.200 0.034 0.000 1.005 216 S CB -0.417 62.796 63.200 0.023 0.000 0.867 216 S HN 0.181 nan 8.310 nan 0.000 0.449 217 L N 1.903 123.102 121.223 -0.040 0.000 2.012 217 L HA -0.160 4.178 4.340 -0.004 0.000 0.210 217 L C 2.024 179.023 176.870 0.216 0.000 1.073 217 L CA 1.946 56.816 54.840 0.051 0.000 0.748 217 L CB -0.932 41.068 42.059 -0.098 0.000 0.891 217 L HN 0.438 nan 8.230 nan 0.000 0.431 218 H N -1.448 117.620 119.070 -0.003 0.000 2.352 218 H HA -0.119 4.435 4.556 -0.004 0.000 0.299 218 H C 2.041 177.438 175.328 0.115 0.000 1.097 218 H CA 0.630 56.684 56.048 0.011 0.000 1.311 218 H CB -0.304 29.450 29.762 -0.013 0.000 1.377 218 H HN 0.556 nan 8.280 nan 0.000 0.504 219 G N 0.835 109.778 108.800 0.238 0.000 2.402 219 G HA2 -0.198 3.760 3.960 -0.004 0.000 0.216 219 G HA3 -0.198 3.760 3.960 -0.004 0.000 0.216 219 G C 1.704 176.715 174.900 0.186 0.000 1.162 219 G CA 0.494 45.703 45.100 0.182 0.000 0.777 219 G HN 0.203 nan 8.290 nan 0.000 0.539 220 L N -1.088 120.244 121.223 0.181 0.000 2.079 220 L HA -0.085 4.253 4.340 -0.004 0.000 0.210 220 L C 2.315 179.248 176.870 0.105 0.000 1.081 220 L CA 0.877 55.800 54.840 0.139 0.000 0.752 220 L CB -0.297 41.833 42.059 0.118 0.000 0.896 220 L HN 0.198 nan 8.230 nan 0.000 0.433 221 Y N 0.146 120.521 120.300 0.124 0.000 2.502 221 Y HA 0.138 4.686 4.550 -0.004 0.000 0.295 221 Y C 1.693 177.762 175.900 0.281 0.000 1.193 221 Y CA 0.359 58.556 58.100 0.162 0.000 1.295 221 Y CB -0.322 38.213 38.460 0.124 0.000 1.059 221 Y HN 0.247 nan 8.280 nan 0.000 0.514 222 G N 0.611 109.596 108.800 0.308 0.000 2.321 222 G HA2 -0.293 3.664 3.960 -0.004 0.000 0.287 222 G HA3 -0.293 3.664 3.960 -0.004 0.000 0.287 222 G C 0.720 175.748 174.900 0.214 0.000 1.018 222 G CA 0.432 45.682 45.100 0.251 0.000 0.855 222 G HN 0.586 nan 8.290 nan 0.000 0.507 223 A N -1.055 121.888 122.820 0.204 0.000 2.684 223 A HA 0.575 4.892 4.320 -0.004 0.000 0.288 223 A C 1.431 179.067 177.584 0.087 0.000 1.337 223 A CA 0.624 52.735 52.037 0.122 0.000 0.946 223 A CB 0.046 19.085 19.000 0.066 0.000 1.093 223 A HN 0.434 nan 8.150 nan 0.000 0.543 224 K N -0.819 119.624 120.400 0.072 0.000 2.358 224 K HA 0.126 4.444 4.320 -0.004 0.000 0.200 224 K C 1.779 178.370 176.600 -0.015 0.000 1.030 224 K CA 0.452 56.773 56.287 0.058 0.000 1.097 224 K CB 0.483 33.036 32.500 0.088 0.000 0.862 224 K HN 0.419 nan 8.250 nan 0.000 0.534 225 G N 1.447 110.201 108.800 -0.077 0.000 2.462 225 G HA2 -0.181 3.777 3.960 -0.004 0.000 0.220 225 G HA3 -0.181 3.777 3.960 -0.004 0.000 0.220 225 G C 1.260 176.095 174.900 -0.109 0.000 1.121 225 G CA 0.760 45.775 45.100 -0.142 0.000 0.758 225 G HN 0.085 nan 8.290 nan 0.000 0.559 226 I N 0.830 121.317 120.570 -0.139 0.000 3.194 226 I HA 0.001 4.169 4.170 -0.004 0.000 0.271 226 I C 3.004 178.972 176.117 -0.248 0.000 1.150 226 I CA 1.620 62.734 61.300 -0.309 0.000 1.440 226 I CB -1.248 36.490 38.000 -0.437 0.000 1.276 226 I HN 0.277 nan 8.210 nan 0.000 0.457 227 T N -0.691 113.796 114.554 -0.111 0.000 2.822 227 T HA -0.164 4.184 4.350 -0.004 0.000 0.270 227 T C 1.529 176.269 174.700 0.067 0.000 1.064 227 T CA 2.064 64.161 62.100 -0.005 0.000 1.131 227 T CB -0.988 67.921 68.868 0.070 0.000 0.858 227 T HN 0.416 nan 8.240 nan 0.000 0.483 228 T N -2.535 112.052 114.554 0.055 0.000 3.069 228 T HA 0.381 4.728 4.350 -0.004 0.000 0.252 228 T C 1.497 176.253 174.700 0.094 0.000 1.053 228 T CA -0.197 61.950 62.100 0.078 0.000 0.964 228 T CB 0.220 69.122 68.868 0.058 0.000 1.005 228 T HN 0.435 nan 8.240 nan 0.000 0.532 229 K N -0.327 120.139 120.400 0.109 0.000 2.190 229 K HA 0.167 4.484 4.320 -0.004 0.000 0.202 229 K C -0.389 176.415 176.600 0.341 0.000 1.045 229 K CA -0.044 56.358 56.287 0.193 0.000 0.976 229 K CB 0.325 32.943 32.500 0.196 0.000 0.849 229 K HN 0.230 nan 8.250 nan 0.000 0.468 230 Y N 1.642 121.976 120.300 0.057 0.000 2.465 230 Y HA 0.104 4.651 4.550 -0.005 0.000 0.331 230 Y C 0.631 176.578 175.900 0.078 0.000 1.102 230 Y CA -0.238 57.896 58.100 0.056 0.000 1.358 230 Y CB 0.826 39.315 38.460 0.047 0.000 1.213 230 Y HN -0.035 nan 8.280 nan 0.000 0.525 231 T N 3.988 118.657 114.554 0.191 0.000 2.942 231 T HA 0.747 5.094 4.350 -0.004 0.000 0.289 231 T C -0.614 174.158 174.700 0.121 0.000 1.044 231 T CA -0.741 61.456 62.100 0.161 0.000 1.023 231 T CB 0.570 69.510 68.868 0.120 0.000 1.123 231 T HN 0.452 nan 8.240 nan 0.000 0.512 232 I N 3.700 124.361 120.570 0.151 0.000 2.595 232 I HA 0.232 4.399 4.170 -0.004 0.000 0.275 232 I C 0.405 176.580 176.117 0.097 0.000 1.092 232 I CA -0.676 60.677 61.300 0.088 0.000 1.145 232 I CB 1.319 39.338 38.000 0.032 0.000 1.276 232 I HN 0.582 nan 8.210 nan 0.000 0.497 233 T N 4.070 118.659 114.554 0.058 0.000 2.860 233 T HA 0.010 4.358 4.350 -0.004 0.000 0.299 233 T C 1.583 176.305 174.700 0.038 0.000 1.045 233 T CA -0.461 61.670 62.100 0.051 0.000 1.071 233 T CB 0.962 69.849 68.868 0.031 0.000 0.985 233 T HN 0.569 nan 8.240 nan 0.000 0.537 234 Q N 2.900 122.722 119.800 0.037 0.000 2.133 234 Q HA -0.263 4.074 4.340 -0.004 0.000 0.208 234 Q C 1.636 177.643 176.000 0.012 0.000 0.991 234 Q CA 1.649 57.468 55.803 0.026 0.000 0.867 234 Q CB -0.587 28.163 28.738 0.020 0.000 0.911 234 Q HN 0.689 nan 8.270 nan 0.000 0.417 235 K N 0.931 121.337 120.400 0.009 0.000 2.242 235 K HA -0.167 4.151 4.320 -0.004 0.000 0.206 235 K C 0.570 177.167 176.600 -0.005 0.000 1.045 235 K CA 1.318 57.606 56.287 0.001 0.000 0.930 235 K CB -0.153 32.347 32.500 -0.000 0.000 0.726 235 K HN 0.474 nan 8.250 nan 0.000 0.462 236 Q N 0.903 120.700 119.800 -0.006 0.000 2.430 236 Q HA 0.190 4.528 4.340 -0.004 0.000 0.245 236 Q C -0.303 175.683 176.000 -0.024 0.000 1.021 236 Q CA -0.457 55.335 55.803 -0.018 0.000 0.867 236 Q CB 1.030 29.754 28.738 -0.024 0.000 1.210 236 Q HN 0.183 nan 8.270 nan 0.000 0.487 237 N N -0.224 118.461 118.700 -0.025 0.000 3.217 237 N HA -0.136 4.601 4.740 -0.004 0.000 0.227 237 N C -1.969 173.534 175.510 -0.012 0.000 0.167 237 N CA 1.636 54.670 53.050 -0.027 0.000 3.869 237 N CB -2.195 36.261 38.487 -0.051 0.000 1.065 237 N HN 0.517 nan 8.380 nan 0.000 0.232 238 P HA 0.526 nan 4.420 nan 0.000 0.341 238 P C -0.707 176.599 177.300 0.009 0.000 1.255 238 P CA -0.334 62.770 63.100 0.007 0.000 0.790 238 P CB 1.415 33.126 31.700 0.019 0.000 1.437 239 L N 1.181 122.408 121.223 0.007 0.000 2.574 239 L HA 0.360 4.697 4.340 -0.004 0.000 0.258 239 L C -0.097 176.771 176.870 -0.003 0.000 1.520 239 L CA -0.017 54.825 54.840 0.003 0.000 0.775 239 L CB -0.756 41.303 42.059 -0.001 0.000 1.028 239 L HN 0.393 nan 8.230 nan 0.000 0.516 240 I N -2.746 117.825 120.570 0.002 0.000 4.620 240 I HA 0.135 4.302 4.170 -0.004 0.000 0.347 240 I C 0.412 176.525 176.117 -0.007 0.000 1.302 240 I CA -0.047 61.244 61.300 -0.016 0.000 1.277 240 I CB 0.768 38.751 38.000 -0.029 0.000 1.566 240 I HN 0.051 nan 8.210 nan 0.000 0.547 241 T N 3.720 118.288 114.554 0.023 0.000 2.799 241 T HA 0.123 4.471 4.350 -0.004 0.000 0.296 241 T C 0.878 175.588 174.700 0.018 0.000 0.947 241 T CA 0.036 62.161 62.100 0.042 0.000 1.141 241 T CB 0.149 69.057 68.868 0.067 0.000 0.891 241 T HN 0.199 nan 8.240 nan 0.000 0.533 242 N N 4.101 122.806 118.700 0.009 0.000 2.747 242 N HA 0.021 4.759 4.740 -0.004 0.000 0.252 242 N C 0.898 176.415 175.510 0.011 0.000 1.352 242 N CA 0.022 53.072 53.050 -0.001 0.000 0.960 242 N CB -0.555 37.925 38.487 -0.010 0.000 1.303 242 N HN 0.555 nan 8.380 nan 0.000 0.518 243 I N -1.195 119.385 120.570 0.017 0.000 4.014 243 I HA -0.485 3.683 4.170 -0.004 0.000 0.127 243 I C 1.927 178.061 176.117 0.029 0.000 0.414 243 I CA 1.359 62.670 61.300 0.020 0.000 1.230 243 I CB -0.773 37.234 38.000 0.012 0.000 1.086 243 I HN 0.272 nan 8.210 nan 0.000 0.197 244 R N 0.631 121.151 120.500 0.033 0.000 2.103 244 R HA 0.124 4.461 4.340 -0.004 0.000 0.234 244 R C 1.085 177.420 176.300 0.058 0.000 1.132 244 R CA 1.861 57.986 56.100 0.042 0.000 0.925 244 R CB -0.478 29.848 30.300 0.043 0.000 0.842 244 R HN 0.773 nan 8.270 nan 0.000 0.430 245 G N 0.772 109.618 108.800 0.077 0.000 2.740 245 G HA2 -0.153 3.804 3.960 -0.004 0.000 0.267 245 G HA3 -0.153 3.804 3.960 -0.004 0.000 0.267 245 G C -0.440 174.548 174.900 0.147 0.000 0.971 245 G CA -0.295 44.867 45.100 0.104 0.000 1.288 245 G HN 0.218 nan 8.290 nan 0.000 0.615 246 T N 2.849 117.515 114.554 0.188 0.000 2.765 246 T HA 0.029 4.376 4.350 -0.004 0.000 0.275 246 T C 1.143 176.013 174.700 0.283 0.000 1.007 246 T CA 0.355 62.580 62.100 0.207 0.000 1.175 246 T CB 0.155 69.154 68.868 0.219 0.000 0.993 246 T HN 0.547 nan 8.240 nan 0.000 0.510 247 N N 2.620 121.423 118.700 0.171 0.000 2.441 247 N HA 0.052 4.789 4.740 -0.004 0.000 0.251 247 N C 1.812 177.494 175.510 0.287 0.000 1.242 247 N CA -0.374 52.795 53.050 0.200 0.000 0.898 247 N CB 0.529 39.091 38.487 0.124 0.000 1.100 247 N HN 0.650 nan 8.380 nan 0.000 0.443 248 I N -1.269 119.505 120.570 0.340 0.000 2.700 248 I HA -0.177 3.991 4.170 -0.004 0.000 0.261 248 I C 1.840 178.119 176.117 0.270 0.000 1.219 248 I CA 1.125 62.680 61.300 0.425 0.000 1.463 248 I CB -0.199 37.941 38.000 0.234 0.000 1.092 248 I HN 0.410 nan 8.210 nan 0.000 0.452 249 E N 2.187 122.494 120.200 0.178 0.000 2.085 249 E HA -0.259 4.088 4.350 -0.004 0.000 0.194 249 E C 2.031 178.707 176.600 0.126 0.000 0.994 249 E CA 1.742 58.255 56.400 0.187 0.000 0.801 249 E CB -0.133 29.692 29.700 0.209 0.000 0.743 249 E HN 0.490 nan 8.360 nan 0.000 0.453 250 E N -0.311 119.857 120.200 -0.053 0.000 2.051 250 E HA -0.164 4.184 4.350 -0.004 0.000 0.192 250 E C 2.107 178.419 176.600 -0.480 0.000 0.991 250 E CA 1.144 57.285 56.400 -0.433 0.000 0.799 250 E CB -0.538 28.579 29.700 -0.972 0.000 0.748 250 E HN 0.425 nan 8.360 nan 0.000 0.449 251 F N 0.828 120.739 119.950 -0.065 0.000 2.134 251 F HA -0.106 4.418 4.527 -0.005 0.000 0.299 251 F C 2.470 178.305 175.800 0.058 0.000 1.097 251 F CA 0.615 58.637 58.000 0.036 0.000 1.264 251 F CB -0.561 38.468 39.000 0.048 0.000 1.001 251 F HN -0.053 nan 8.300 nan 0.000 0.479 252 L N -0.619 120.723 121.223 0.199 0.000 2.131 252 L HA -0.192 4.146 4.340 -0.004 0.000 0.210 252 L C 2.269 179.225 176.870 0.143 0.000 1.092 252 L CA 1.432 56.364 54.840 0.153 0.000 0.759 252 L CB -0.937 41.205 42.059 0.138 0.000 0.903 252 L HN 0.179 nan 8.230 nan 0.000 0.435 253 T N -0.980 113.576 114.554 0.004 0.000 2.937 253 T HA -0.110 4.237 4.350 -0.004 0.000 0.260 253 T C 1.533 176.156 174.700 -0.128 0.000 1.051 253 T CA 0.803 62.757 62.100 -0.243 0.000 1.141 253 T CB -0.192 68.182 68.868 -0.824 0.000 0.879 253 T HN 0.163 nan 8.240 nan 0.000 0.459 254 F N 1.784 121.670 119.950 -0.107 0.000 2.128 254 F HA 0.297 4.824 4.527 0.000 0.000 0.295 254 F C 1.629 177.496 175.800 0.111 0.000 1.100 254 F CA 1.145 59.191 58.000 0.077 0.000 1.260 254 F CB -0.653 38.432 39.000 0.142 0.000 1.009 254 F HN 0.374 nan 8.300 nan 0.000 0.476 255 G N -0.280 108.598 108.800 0.131 0.000 2.499 255 G HA2 0.240 4.198 3.960 -0.004 0.000 0.232 255 G HA3 0.240 4.198 3.960 -0.004 0.000 0.232 255 G C 0.651 175.532 174.900 -0.032 0.000 1.251 255 G CA 0.023 45.146 45.100 0.038 0.000 0.917 255 G HN 1.587 nan 8.290 nan 0.000 0.580 256 G N -2.389 106.302 108.800 -0.182 0.000 2.641 256 G HA2 0.161 4.118 3.960 -0.004 0.000 0.254 256 G HA3 0.161 4.118 3.960 -0.004 0.000 0.254 256 G C 1.625 176.380 174.900 -0.242 0.000 1.315 256 G CA 2.289 47.049 45.100 -0.567 0.000 0.907 256 G HN 2.680 nan 8.290 nan 0.000 0.572 257 T N -2.692 111.696 114.554 -0.277 0.000 2.969 257 T HA -0.080 4.268 4.350 -0.004 0.000 0.271 257 T C 1.507 176.199 174.700 -0.014 0.000 1.127 257 T CA 2.351 64.391 62.100 -0.101 0.000 1.102 257 T CB -0.331 68.488 68.868 -0.081 0.000 0.855 257 T HN 0.567 nan 8.240 nan 0.000 0.536 258 D N 0.917 121.358 120.400 0.067 0.000 2.312 258 D HA 0.126 4.764 4.640 -0.004 0.000 0.211 258 D C 1.829 178.190 176.300 0.101 0.000 0.964 258 D CA 0.330 54.434 54.000 0.174 0.000 0.877 258 D CB -0.307 40.778 40.800 0.475 0.000 0.924 258 D HN 0.375 nan 8.370 nan 0.000 0.515 259 L N 0.711 121.975 121.223 0.069 0.000 2.083 259 L HA -0.143 4.194 4.340 -0.004 0.000 0.209 259 L C 1.679 178.535 176.870 -0.023 0.000 1.083 259 L CA 0.779 55.640 54.840 0.034 0.000 0.752 259 L CB -0.406 41.664 42.059 0.019 0.000 0.899 259 L HN 0.103 nan 8.230 nan 0.000 0.433 260 N N 0.522 119.202 118.700 -0.034 0.000 2.519 260 N HA -0.128 4.610 4.740 -0.004 0.000 0.186 260 N C 1.669 177.128 175.510 -0.085 0.000 1.062 260 N CA 1.156 54.177 53.050 -0.049 0.000 0.910 260 N CB -0.223 38.241 38.487 -0.039 0.000 0.958 260 N HN 0.463 nan 8.380 nan 0.000 0.445 261 I N 0.535 121.019 120.570 -0.143 0.000 3.111 261 I HA -0.022 4.145 4.170 -0.004 0.000 0.272 261 I C 0.408 176.401 176.117 -0.208 0.000 1.268 261 I CA 0.432 61.589 61.300 -0.238 0.000 1.467 261 I CB -0.074 37.625 38.000 -0.502 0.000 1.087 261 I HN -0.072 nan 8.210 nan 0.000 0.467 262 I N 1.961 122.449 120.570 -0.136 0.000 2.304 262 I HA 0.075 4.243 4.170 -0.004 0.000 0.291 262 I C 1.001 177.093 176.117 -0.042 0.000 1.018 262 I CA -0.466 60.790 61.300 -0.073 0.000 1.260 262 I CB 0.960 38.936 38.000 -0.041 0.000 1.390 262 I HN 0.109 nan 8.210 nan 0.000 0.475 263 T N 1.219 115.759 114.554 -0.024 0.000 2.855 263 T HA -0.034 4.314 4.350 -0.004 0.000 0.314 263 T C 1.247 175.946 174.700 -0.003 0.000 1.077 263 T CA -0.342 61.750 62.100 -0.014 0.000 1.095 263 T CB 1.295 70.160 68.868 -0.004 0.000 0.987 263 T HN 0.583 nan 8.240 nan 0.000 0.546 264 S N 0.809 116.504 115.700 -0.009 0.000 2.423 264 S HA -0.021 4.446 4.470 -0.004 0.000 0.231 264 S C 2.219 176.819 174.600 0.001 0.000 1.014 264 S CA 0.915 59.108 58.200 -0.011 0.000 0.965 264 S CB -1.038 62.150 63.200 -0.019 0.000 0.785 264 S HN 0.885 nan 8.310 nan 0.000 0.495 265 A N 0.662 123.492 122.820 0.016 0.000 1.897 265 A HA -0.022 4.295 4.320 -0.004 0.000 0.215 265 A C 2.095 179.730 177.584 0.085 0.000 1.181 265 A CA 1.221 53.280 52.037 0.038 0.000 0.620 265 A CB -0.608 18.413 19.000 0.034 0.000 0.821 265 A HN 0.632 nan 8.150 nan 0.000 0.443 266 Q N -0.739 119.127 119.800 0.110 0.000 2.079 266 Q HA -0.121 4.217 4.340 -0.004 0.000 0.200 266 Q C 2.412 178.457 176.000 0.074 0.000 0.974 266 Q CA 1.550 57.465 55.803 0.187 0.000 0.840 266 Q CB -0.222 28.643 28.738 0.213 0.000 0.898 266 Q HN 0.646 nan 8.270 nan 0.000 0.430 267 S N 0.809 116.530 115.700 0.036 0.000 2.399 267 S HA -0.179 4.289 4.470 -0.004 0.000 0.231 267 S C 1.746 176.373 174.600 0.045 0.000 1.022 267 S CA 1.335 59.545 58.200 0.016 0.000 0.983 267 S CB -0.216 62.982 63.200 -0.003 0.000 0.803 267 S HN 0.382 nan 8.310 nan 0.000 0.480 268 N N 0.703 119.418 118.700 0.025 0.000 2.300 268 N HA -0.084 4.654 4.740 -0.004 0.000 0.179 268 N C 0.876 176.421 175.510 0.059 0.000 1.016 268 N CA 1.296 54.351 53.050 0.008 0.000 0.876 268 N CB -0.378 38.099 38.487 -0.016 0.000 0.979 268 N HN 0.350 nan 8.380 nan 0.000 0.432 269 D N 0.870 121.310 120.400 0.066 0.000 2.178 269 D HA -0.060 4.578 4.640 -0.004 0.000 0.202 269 D C 2.031 178.341 176.300 0.016 0.000 0.974 269 D CA 0.294 54.326 54.000 0.053 0.000 0.841 269 D CB 0.009 40.861 40.800 0.087 0.000 0.953 269 D HN 0.282 nan 8.370 nan 0.000 0.478 270 I N 0.205 120.795 120.570 0.034 0.000 2.113 270 I HA -0.276 3.892 4.170 -0.004 0.000 0.238 270 I C 2.313 178.568 176.117 0.231 0.000 1.070 270 I CA 1.128 62.491 61.300 0.105 0.000 1.332 270 I CB -1.397 36.699 38.000 0.159 0.000 1.044 270 I HN 0.080 nan 8.210 nan 0.000 0.402 271 Y N 2.000 122.308 120.300 0.013 0.000 2.097 271 Y HA -0.325 4.223 4.550 -0.004 0.000 0.282 271 Y C 2.899 178.742 175.900 -0.096 0.000 1.152 271 Y CA 2.777 60.672 58.100 -0.342 0.000 1.136 271 Y CB -0.509 37.568 38.460 -0.637 0.000 0.975 271 Y HN 0.107 nan 8.280 nan 0.000 0.498 272 T N 0.948 115.610 114.554 0.179 0.000 2.607 272 T HA -0.236 4.111 4.350 -0.004 0.000 0.267 272 T C 1.679 176.358 174.700 -0.035 0.000 1.049 272 T CA 1.752 63.899 62.100 0.079 0.000 1.162 272 T CB -0.446 68.469 68.868 0.079 0.000 0.863 272 T HN 0.440 nan 8.240 nan 0.000 0.424 273 N N 0.893 119.587 118.700 -0.010 0.000 2.223 273 N HA -0.038 4.700 4.740 -0.004 0.000 0.185 273 N C 1.791 177.262 175.510 -0.065 0.000 1.016 273 N CA 0.712 53.746 53.050 -0.027 0.000 0.863 273 N CB -0.326 38.152 38.487 -0.014 0.000 0.983 273 N HN 0.200 nan 8.380 nan 0.000 0.429 274 L N 0.987 122.172 121.223 -0.062 0.000 2.109 274 L HA -0.029 4.308 4.340 -0.004 0.000 0.207 274 L C 2.105 178.781 176.870 -0.323 0.000 1.086 274 L CA 0.965 55.723 54.840 -0.137 0.000 0.760 274 L CB -0.652 41.410 42.059 0.005 0.000 0.910 274 L HN 0.045 nan 8.230 nan 0.000 0.437 275 L N -0.166 120.805 121.223 -0.420 0.000 2.017 275 L HA -0.098 4.239 4.340 -0.004 0.000 0.208 275 L C 2.515 179.139 176.870 -0.410 0.000 1.073 275 L CA 2.129 56.458 54.840 -0.851 0.000 0.745 275 L CB -1.128 40.327 42.059 -1.007 0.000 0.894 275 L HN 0.255 nan 8.230 nan 0.000 0.432 276 A N -0.884 121.791 122.820 -0.243 0.000 1.940 276 A HA -0.227 4.091 4.320 -0.004 0.000 0.219 276 A C 2.004 179.527 177.584 -0.101 0.000 1.176 276 A CA 1.939 53.895 52.037 -0.136 0.000 0.631 276 A CB -0.811 18.144 19.000 -0.075 0.000 0.814 276 A HN 0.570 nan 8.150 nan 0.000 0.446 277 D N -1.287 119.060 120.400 -0.089 0.000 2.117 277 D HA -0.122 4.516 4.640 -0.004 0.000 0.198 277 D C 1.617 177.902 176.300 -0.025 0.000 0.982 277 D CA 1.197 55.159 54.000 -0.065 0.000 0.828 277 D CB -0.352 40.432 40.800 -0.026 0.000 0.967 277 D HN 0.522 nan 8.370 nan 0.000 0.464 278 Y N 1.395 121.579 120.300 -0.194 0.000 2.352 278 Y HA -0.018 4.529 4.550 -0.004 0.000 0.292 278 Y C 2.265 178.023 175.900 -0.236 0.000 1.136 278 Y CA 0.316 58.293 58.100 -0.205 0.000 1.227 278 Y CB -0.322 38.166 38.460 0.046 0.000 0.991 278 Y HN -0.035 nan 8.280 nan 0.000 0.545 279 K N -0.147 120.223 120.400 -0.051 0.000 2.057 279 K HA -0.176 4.142 4.320 -0.004 0.000 0.206 279 K C 2.136 178.683 176.600 -0.088 0.000 1.050 279 K CA 1.269 57.511 56.287 -0.074 0.000 0.935 279 K CB -0.028 32.418 32.500 -0.090 0.000 0.715 279 K HN -0.048 nan 8.250 nan 0.000 0.439 280 K N 1.806 122.143 120.400 -0.106 0.000 2.057 280 K HA -0.063 4.255 4.320 -0.004 0.000 0.207 280 K C 1.698 178.202 176.600 -0.160 0.000 1.049 280 K CA 1.254 57.483 56.287 -0.097 0.000 0.931 280 K CB -0.292 32.163 32.500 -0.075 0.000 0.714 280 K HN 0.078 nan 8.250 nan 0.000 0.440 281 I N 0.370 120.743 120.570 -0.329 0.000 2.286 281 I HA -0.258 3.910 4.170 -0.004 0.000 0.248 281 I C 2.192 178.070 176.117 -0.399 0.000 1.115 281 I CA 1.150 62.114 61.300 -0.560 0.000 1.392 281 I CB -0.364 36.990 38.000 -1.075 0.000 1.065 281 I HN 0.247 nan 8.210 nan 0.000 0.418 282 A N 0.717 123.393 122.820 -0.241 0.000 1.902 282 A HA -0.212 4.106 4.320 -0.004 0.000 0.217 282 A C 2.476 180.069 177.584 0.015 0.000 1.181 282 A CA 2.213 54.205 52.037 -0.074 0.000 0.623 282 A CB -0.737 18.274 19.000 0.018 0.000 0.818 282 A HN 0.521 nan 8.150 nan 0.000 0.443 283 S N -0.205 115.490 115.700 -0.009 0.000 2.406 283 S HA -0.071 4.397 4.470 -0.004 0.000 0.228 283 S C 1.802 176.421 174.600 0.031 0.000 1.020 283 S CA 1.155 59.372 58.200 0.029 0.000 0.965 283 S CB -0.204 63.003 63.200 0.011 0.000 0.798 283 S HN 0.600 nan 8.310 nan 0.000 0.488 284 K N 0.798 121.196 120.400 -0.005 0.000 2.001 284 K HA 0.051 4.368 4.320 -0.004 0.000 0.208 284 K C 2.105 178.752 176.600 0.079 0.000 1.048 284 K CA 1.242 57.548 56.287 0.032 0.000 0.932 284 K CB -0.488 32.030 32.500 0.030 0.000 0.715 284 K HN 0.243 nan 8.250 nan 0.000 0.437 285 L N 1.462 122.725 121.223 0.068 0.000 2.079 285 L HA -0.182 4.156 4.340 -0.004 0.000 0.210 285 L C 1.929 178.904 176.870 0.176 0.000 1.081 285 L CA 1.757 56.674 54.840 0.129 0.000 0.752 285 L CB -0.523 41.514 42.059 -0.037 0.000 0.896 285 L HN 0.022 nan 8.230 nan 0.000 0.433 286 S N -0.527 115.322 115.700 0.249 0.000 2.419 286 S HA -0.201 4.266 4.470 -0.004 0.000 0.235 286 S C 1.730 176.417 174.600 0.145 0.000 1.019 286 S CA 1.561 59.939 58.200 0.297 0.000 0.982 286 S CB -0.290 63.035 63.200 0.209 0.000 0.789 286 S HN 0.541 nan 8.310 nan 0.000 0.490 287 K N 0.770 121.220 120.400 0.083 0.000 2.393 287 K HA 0.167 4.485 4.320 -0.004 0.000 0.193 287 K C -0.077 176.513 176.600 -0.017 0.000 1.026 287 K CA -0.010 56.295 56.287 0.030 0.000 1.064 287 K CB 0.290 32.801 32.500 0.018 0.000 0.833 287 K HN 0.107 nan 8.250 nan 0.000 0.521 288 V N 2.769 122.649 119.914 -0.056 0.000 2.493 288 V HA -0.045 4.072 4.120 -0.004 0.000 0.292 288 V C 0.060 176.060 176.094 -0.157 0.000 1.016 288 V CA 0.156 62.330 62.300 -0.210 0.000 1.097 288 V CB 0.520 32.031 31.823 -0.520 0.000 0.947 288 V HN 0.199 nan 8.190 nan 0.000 0.479 289 Q N 4.792 124.508 119.800 -0.140 0.000 2.316 289 Q HA 0.591 4.929 4.340 -0.004 0.000 0.264 289 Q C -0.779 175.171 176.000 -0.083 0.000 0.987 289 Q CA -0.574 55.184 55.803 -0.074 0.000 0.852 289 Q CB 2.028 30.743 28.738 -0.038 0.000 1.287 289 Q HN 0.709 nan 8.270 nan 0.000 0.448 290 V N 1.503 121.397 119.914 -0.034 0.000 2.617 290 V HA 0.572 4.690 4.120 -0.004 0.000 0.298 290 V C 0.654 176.764 176.094 0.027 0.000 1.048 290 V CA 0.229 62.534 62.300 0.009 0.000 0.964 290 V CB 1.440 33.304 31.823 0.068 0.000 1.004 290 V HN 0.935 nan 8.190 nan 0.000 0.466 291 S N 2.106 117.830 115.700 0.040 0.000 2.489 291 S HA 0.149 4.617 4.470 -0.004 0.000 0.228 291 S C 0.522 175.148 174.600 0.043 0.000 0.995 291 S CA 0.407 58.628 58.200 0.035 0.000 0.934 291 S CB -0.630 62.591 63.200 0.035 0.000 0.771 291 S HN 0.862 nan 8.310 nan 0.000 0.522 292 N N 0.848 119.583 118.700 0.059 0.000 2.324 292 N HA 0.389 5.126 4.740 -0.004 0.000 0.285 292 N C -2.588 172.968 175.510 0.076 0.000 1.076 292 N CA -1.574 51.513 53.050 0.060 0.000 0.864 292 N CB 2.362 40.886 38.487 0.062 0.000 1.632 292 N HN -0.161 nan 8.380 nan 0.000 0.478 293 P HA -0.103 nan 4.420 nan 0.000 0.225 293 P C 0.991 178.343 177.300 0.087 0.000 1.148 293 P CA 0.620 63.765 63.100 0.074 0.000 0.779 293 P CB 0.468 32.201 31.700 0.056 0.000 0.780 294 L N -1.046 120.226 121.223 0.082 0.000 2.261 294 L HA -0.115 4.222 4.340 -0.004 0.000 0.216 294 L C 2.363 179.307 176.870 0.124 0.000 1.114 294 L CA 1.305 56.195 54.840 0.083 0.000 0.777 294 L CB -1.671 40.431 42.059 0.072 0.000 0.910 294 L HN 0.012 nan 8.230 nan 0.000 0.440 295 L N -1.350 119.974 121.223 0.169 0.000 2.492 295 L HA 0.011 4.349 4.340 -0.004 0.000 0.223 295 L C 1.913 178.977 176.870 0.324 0.000 1.132 295 L CA 1.059 56.064 54.840 0.276 0.000 0.850 295 L CB -0.705 41.525 42.059 0.285 0.000 0.966 295 L HN 0.298 nan 8.230 nan 0.000 0.454 296 N N 0.073 118.906 118.700 0.221 0.000 2.149 296 N HA -0.163 4.574 4.740 -0.004 0.000 0.188 296 N C -1.064 174.568 175.510 0.203 0.000 1.019 296 N CA 1.304 54.484 53.050 0.218 0.000 0.857 296 N CB -0.636 37.938 38.487 0.146 0.000 0.997 296 N HN 0.320 nan 8.380 nan 0.000 0.426 297 P HA -0.127 nan 4.420 nan 0.000 0.225 297 P C 0.494 177.770 177.300 -0.040 0.000 1.148 297 P CA 0.902 64.012 63.100 0.017 0.000 0.779 297 P CB 0.023 31.687 31.700 -0.060 0.000 0.780 298 Y N 0.367 120.675 120.300 0.014 0.000 2.314 298 Y HA -0.111 4.436 4.550 -0.004 0.000 0.293 298 Y C 2.081 177.943 175.900 -0.063 0.000 1.129 298 Y CA 1.322 59.328 58.100 -0.157 0.000 1.201 298 Y CB -0.448 37.881 38.460 -0.217 0.000 0.999 298 Y HN -0.106 nan 8.280 nan 0.000 0.541 299 K N -0.151 120.511 120.400 0.436 0.000 2.063 299 K HA -0.193 4.125 4.320 -0.004 0.000 0.208 299 K C 1.502 178.253 176.600 0.252 0.000 1.048 299 K CA 1.702 58.277 56.287 0.480 0.000 0.928 299 K CB -0.233 32.529 32.500 0.437 0.000 0.713 299 K HN 0.265 nan 8.250 nan 0.000 0.442 300 D N 0.576 121.073 120.400 0.161 0.000 2.144 300 D HA -0.127 4.511 4.640 -0.004 0.000 0.199 300 D C 1.946 178.252 176.300 0.010 0.000 0.984 300 D CA 0.770 54.833 54.000 0.105 0.000 0.834 300 D CB -0.331 40.510 40.800 0.068 0.000 0.955 300 D HN -0.066 nan 8.370 nan 0.000 0.465 301 V N 0.622 120.448 119.914 -0.145 0.000 2.287 301 V HA -0.250 3.867 4.120 -0.004 0.000 0.248 301 V C 2.064 178.028 176.094 -0.217 0.000 1.053 301 V CA 1.426 63.548 62.300 -0.297 0.000 1.027 301 V CB -0.524 30.941 31.823 -0.596 0.000 0.646 301 V HN 0.080 nan 8.190 nan 0.000 0.447 302 F N 0.121 120.161 119.950 0.149 0.000 2.293 302 F HA 0.001 4.525 4.527 -0.004 0.000 0.297 302 F C 2.388 178.308 175.800 0.199 0.000 1.089 302 F CA 1.107 59.254 58.000 0.245 0.000 1.377 302 F CB -0.667 38.596 39.000 0.438 0.000 1.051 302 F HN 0.206 nan 8.300 nan 0.000 0.511 303 E N 0.732 121.079 120.200 0.244 0.000 2.051 303 E HA -0.224 4.124 4.350 -0.004 0.000 0.192 303 E C 2.381 179.098 176.600 0.195 0.000 0.991 303 E CA 1.260 57.777 56.400 0.194 0.000 0.799 303 E CB -0.154 29.693 29.700 0.246 0.000 0.748 303 E HN 0.282 nan 8.360 nan 0.000 0.449 304 A N 1.716 124.617 122.820 0.135 0.000 1.858 304 A HA -0.231 4.087 4.320 -0.004 0.000 0.216 304 A C 2.164 179.796 177.584 0.079 0.000 1.190 304 A CA 1.888 53.983 52.037 0.098 0.000 0.617 304 A CB -0.621 18.409 19.000 0.050 0.000 0.827 304 A HN 0.265 nan 8.150 nan 0.000 0.443 305 K N -1.470 118.933 120.400 0.006 0.000 2.044 305 K HA -0.196 4.121 4.320 -0.004 0.000 0.210 305 K C 1.402 177.874 176.600 -0.213 0.000 1.049 305 K CA 1.989 58.181 56.287 -0.159 0.000 0.927 305 K CB -0.333 31.919 32.500 -0.412 0.000 0.713 305 K HN 0.587 nan 8.250 nan 0.000 0.443 306 Y N -0.146 120.176 120.300 0.036 0.000 2.466 306 Y HA 0.198 4.745 4.550 -0.004 0.000 0.272 306 Y C 1.014 177.011 175.900 0.163 0.000 1.169 306 Y CA 0.268 58.334 58.100 -0.058 0.000 1.285 306 Y CB 0.691 38.986 38.460 -0.275 0.000 1.078 306 Y HN 0.360 nan 8.280 nan 0.000 0.523 307 G N 1.399 110.361 108.800 0.270 0.000 2.314 307 G HA2 -0.278 3.680 3.960 -0.004 0.000 0.292 307 G HA3 -0.278 3.680 3.960 -0.004 0.000 0.292 307 G C -0.292 174.767 174.900 0.265 0.000 1.059 307 G CA 0.003 45.264 45.100 0.269 0.000 0.982 307 G HN 0.304 nan 8.290 nan 0.000 0.505 308 L N -0.550 120.826 121.223 0.254 0.000 2.375 308 L HA 0.693 5.031 4.340 -0.004 0.000 0.268 308 L C -0.122 176.906 176.870 0.263 0.000 1.058 308 L CA -1.111 53.885 54.840 0.261 0.000 0.803 308 L CB 1.155 43.383 42.059 0.283 0.000 1.212 308 L HN -0.012 nan 8.230 nan 0.000 0.451 309 D N 0.830 121.375 120.400 0.242 0.000 2.481 309 D HA 0.301 4.938 4.640 -0.004 0.000 0.244 309 D C -0.844 175.543 176.300 0.145 0.000 1.057 309 D CA -0.471 53.636 54.000 0.177 0.000 0.848 309 D CB 2.718 43.587 40.800 0.116 0.000 1.388 309 D HN 0.298 nan 8.370 nan 0.000 0.475 310 K N 1.970 122.388 120.400 0.029 0.000 2.265 310 K HA 0.224 4.542 4.320 -0.004 0.000 0.267 310 K C -0.499 176.030 176.600 -0.119 0.000 0.994 310 K CA -0.668 55.489 56.287 -0.216 0.000 0.860 310 K CB 0.956 33.216 32.500 -0.399 0.000 1.099 310 K HN 0.385 nan 8.250 nan 0.000 0.448 311 D N 3.164 123.497 120.400 -0.111 0.000 2.433 311 D HA 0.085 4.723 4.640 -0.004 0.000 0.255 311 D C 0.936 177.198 176.300 -0.064 0.000 1.226 311 D CA -0.321 53.645 54.000 -0.058 0.000 1.015 311 D CB 0.540 41.320 40.800 -0.033 0.000 1.091 311 D HN 0.409 nan 8.370 nan 0.000 0.527 312 A N -0.383 122.416 122.820 -0.036 0.000 2.131 312 A HA -0.104 4.214 4.320 -0.004 0.000 0.220 312 A C 1.930 179.493 177.584 -0.035 0.000 1.158 312 A CA 1.368 53.388 52.037 -0.029 0.000 0.665 312 A CB -0.715 18.276 19.000 -0.015 0.000 0.795 312 A HN 0.434 nan 8.150 nan 0.000 0.460 313 S N -1.877 113.799 115.700 -0.041 0.000 2.575 313 S HA 0.373 4.841 4.470 -0.004 0.000 0.215 313 S C 1.340 175.906 174.600 -0.057 0.000 0.966 313 S CA 0.687 58.865 58.200 -0.037 0.000 0.911 313 S CB 0.202 63.387 63.200 -0.025 0.000 0.780 313 S HN 1.576 nan 8.310 nan 0.000 0.514 314 G N 1.592 110.332 108.800 -0.100 0.000 2.141 314 G HA2 -0.190 3.768 3.960 -0.004 0.000 0.242 314 G HA3 -0.190 3.768 3.960 -0.004 0.000 0.242 314 G C -0.089 174.677 174.900 -0.224 0.000 0.982 314 G CA -0.389 44.613 45.100 -0.162 0.000 0.662 314 G HN 0.404 nan 8.290 nan 0.000 0.527 315 I N 0.852 121.324 120.570 -0.163 0.000 2.353 315 I HA 0.427 4.595 4.170 -0.004 0.000 0.293 315 I C 0.389 176.430 176.117 -0.127 0.000 0.992 315 I CA -1.541 59.704 61.300 -0.093 0.000 1.268 315 I CB 0.508 38.498 38.000 -0.018 0.000 1.387 315 I HN 0.038 nan 8.210 nan 0.000 0.478 316 Y N 3.993 124.322 120.300 0.049 0.000 2.304 316 Y HA 0.389 4.936 4.550 -0.004 0.000 0.328 316 Y C 0.887 176.812 175.900 0.042 0.000 1.123 316 Y CA -0.106 58.030 58.100 0.060 0.000 1.218 316 Y CB 1.355 39.864 38.460 0.082 0.000 1.207 316 Y HN 0.602 nan 8.280 nan 0.000 0.495 317 S N 0.424 116.249 115.700 0.207 0.000 2.564 317 S HA 0.644 5.111 4.470 -0.004 0.000 0.274 317 S C -1.305 173.375 174.600 0.134 0.000 1.124 317 S CA -1.071 57.203 58.200 0.125 0.000 0.869 317 S CB 1.167 64.412 63.200 0.076 0.000 1.105 317 S HN 0.335 nan 8.310 nan 0.000 0.472 318 V N 3.297 123.266 119.914 0.093 0.000 2.521 318 V HA 0.213 4.331 4.120 -0.004 0.000 0.286 318 V C 0.608 176.770 176.094 0.112 0.000 1.034 318 V CA -0.410 61.958 62.300 0.114 0.000 1.045 318 V CB 0.389 32.235 31.823 0.038 0.000 0.974 318 V HN 0.936 nan 8.190 nan 0.000 0.480 319 N N 5.780 124.577 118.700 0.162 0.000 2.402 319 N HA 0.095 4.832 4.740 -0.004 0.000 0.252 319 N C 0.998 176.616 175.510 0.181 0.000 1.118 319 N CA -0.411 52.729 53.050 0.149 0.000 0.945 319 N CB 0.884 39.464 38.487 0.156 0.000 1.147 319 N HN 0.504 nan 8.380 nan 0.000 0.495 320 I N 2.881 123.535 120.570 0.140 0.000 2.248 320 I HA -0.284 3.884 4.170 -0.004 0.000 0.248 320 I C 2.086 178.349 176.117 0.244 0.000 1.107 320 I CA 0.999 62.405 61.300 0.177 0.000 1.373 320 I CB -0.935 37.138 38.000 0.121 0.000 1.055 320 I HN 0.685 nan 8.210 nan 0.000 0.418 321 N N 1.212 120.020 118.700 0.181 0.000 2.188 321 N HA -0.171 4.567 4.740 -0.004 0.000 0.184 321 N C 1.771 177.389 175.510 0.179 0.000 1.018 321 N CA 0.983 54.130 53.050 0.163 0.000 0.858 321 N CB 0.191 38.747 38.487 0.115 0.000 0.989 321 N HN 0.399 nan 8.380 nan 0.000 0.426 322 K N -0.190 120.326 120.400 0.194 0.000 2.148 322 K HA -0.126 4.192 4.320 -0.004 0.000 0.204 322 K C 1.858 178.605 176.600 0.245 0.000 1.050 322 K CA 0.817 57.220 56.287 0.193 0.000 0.942 322 K CB -0.232 32.385 32.500 0.196 0.000 0.724 322 K HN 0.145 nan 8.250 nan 0.000 0.446 323 F N 2.961 123.004 119.950 0.154 0.000 2.102 323 F HA -0.196 4.329 4.527 -0.004 0.000 0.298 323 F C 1.734 177.640 175.800 0.176 0.000 1.105 323 F CA 1.446 59.546 58.000 0.166 0.000 1.239 323 F CB -0.242 38.810 39.000 0.087 0.000 0.991 323 F HN 0.018 nan 8.300 nan 0.000 0.474 324 N N 0.770 119.606 118.700 0.226 0.000 2.149 324 N HA -0.189 4.548 4.740 -0.004 0.000 0.188 324 N C 1.421 176.991 175.510 0.100 0.000 1.019 324 N CA 1.678 54.836 53.050 0.181 0.000 0.857 324 N CB -0.683 37.940 38.487 0.227 0.000 0.997 324 N HN 0.385 nan 8.380 nan 0.000 0.426 325 D N 0.752 121.201 120.400 0.082 0.000 2.117 325 D HA 0.006 4.644 4.640 -0.004 0.000 0.198 325 D C 2.165 178.459 176.300 -0.010 0.000 0.982 325 D CA 0.382 54.408 54.000 0.042 0.000 0.828 325 D CB -0.178 40.653 40.800 0.052 0.000 0.967 325 D HN 0.281 nan 8.370 nan 0.000 0.464 326 I N 0.110 120.667 120.570 -0.021 0.000 2.179 326 I HA -0.245 3.923 4.170 -0.004 0.000 0.242 326 I C 2.235 178.227 176.117 -0.208 0.000 1.088 326 I CA 0.664 61.910 61.300 -0.089 0.000 1.357 326 I CB -0.198 37.819 38.000 0.027 0.000 1.051 326 I HN -0.109 nan 8.210 nan 0.000 0.409 327 F N 1.922 121.618 119.950 -0.425 0.000 2.069 327 F HA -0.295 4.229 4.527 -0.004 0.000 0.298 327 F C 2.628 178.340 175.800 -0.147 0.000 1.113 327 F CA 2.054 59.822 58.000 -0.386 0.000 1.214 327 F CB -0.252 38.455 39.000 -0.488 0.000 0.978 327 F HN -0.141 nan 8.300 nan 0.000 0.474 328 K N 0.586 121.026 120.400 0.067 0.000 2.032 328 K HA -0.285 4.032 4.320 -0.004 0.000 0.209 328 K C 2.343 178.854 176.600 -0.148 0.000 1.048 328 K CA 1.922 58.218 56.287 0.014 0.000 0.927 328 K CB -0.355 32.167 32.500 0.037 0.000 0.712 328 K HN 0.245 nan 8.250 nan 0.000 0.441 329 K N 0.779 121.067 120.400 -0.186 0.000 2.074 329 K HA -0.171 4.147 4.320 -0.004 0.000 0.209 329 K C 2.139 178.554 176.600 -0.307 0.000 1.048 329 K CA 1.621 57.758 56.287 -0.251 0.000 0.926 329 K CB -0.162 32.236 32.500 -0.170 0.000 0.713 329 K HN 0.196 nan 8.250 nan 0.000 0.444 330 L N -0.212 120.746 121.223 -0.441 0.000 2.042 330 L HA -0.205 4.132 4.340 -0.004 0.000 0.210 330 L C 1.600 178.087 176.870 -0.639 0.000 1.076 330 L CA 1.367 55.833 54.840 -0.624 0.000 0.749 330 L CB -0.285 41.102 42.059 -1.120 0.000 0.893 330 L HN 0.282 nan 8.230 nan 0.000 0.432 331 Y N -1.455 118.677 120.300 -0.279 0.000 2.468 331 Y HA 0.028 4.576 4.550 -0.005 0.000 0.268 331 Y C 2.479 178.287 175.900 -0.152 0.000 1.177 331 Y CA 0.266 58.255 58.100 -0.185 0.000 1.265 331 Y CB -0.315 37.969 38.460 -0.293 0.000 1.103 331 Y HN 0.164 nan 8.280 nan 0.000 0.522 332 S N -0.943 114.631 115.700 -0.209 0.000 2.489 332 S HA -0.006 4.461 4.470 -0.004 0.000 0.228 332 S C 0.153 174.525 174.600 -0.380 0.000 0.995 332 S CA 0.074 58.077 58.200 -0.329 0.000 0.934 332 S CB -0.643 62.248 63.200 -0.513 0.000 0.771 332 S HN 0.110 nan 8.310 nan 0.000 0.522 333 F N 3.286 123.201 119.950 -0.059 0.000 2.411 333 F HA 0.574 5.098 4.527 -0.005 0.000 0.355 333 F C 0.816 176.570 175.800 -0.077 0.000 1.117 333 F CA -0.379 57.576 58.000 -0.074 0.000 1.139 333 F CB 1.317 40.248 39.000 -0.116 0.000 1.120 333 F HN 0.132 nan 8.300 nan 0.000 0.493 334 T N -1.305 113.298 114.554 0.082 0.000 2.894 334 T HA 0.286 4.633 4.350 -0.004 0.000 0.309 334 T C 0.523 175.195 174.700 -0.046 0.000 1.208 334 T CA -0.856 61.241 62.100 -0.005 0.000 1.016 334 T CB 1.880 70.749 68.868 0.002 0.000 1.192 334 T HN 0.631 nan 8.240 nan 0.000 0.491 335 E N 0.246 120.384 120.200 -0.104 0.000 2.051 335 E HA -0.115 4.232 4.350 -0.004 0.000 0.192 335 E C 1.348 177.829 176.600 -0.197 0.000 0.991 335 E CA 1.144 57.482 56.400 -0.103 0.000 0.799 335 E CB -0.166 29.555 29.700 0.035 0.000 0.748 335 E HN 0.630 nan 8.360 nan 0.000 0.449 336 F N 1.751 121.370 119.950 -0.552 0.000 2.069 336 F HA -0.222 4.302 4.527 -0.005 0.000 0.298 336 F C 2.039 177.716 175.800 -0.204 0.000 1.113 336 F CA 2.302 60.028 58.000 -0.457 0.000 1.214 336 F CB -0.427 38.270 39.000 -0.506 0.000 0.978 336 F HN 0.104 nan 8.300 nan 0.000 0.474 337 D N -0.339 120.038 120.400 -0.038 0.000 2.117 337 D HA -0.164 4.474 4.640 -0.004 0.000 0.198 337 D C 2.267 178.538 176.300 -0.047 0.000 0.982 337 D CA 1.304 55.273 54.000 -0.051 0.000 0.828 337 D CB -0.195 40.609 40.800 0.006 0.000 0.967 337 D HN 0.357 nan 8.370 nan 0.000 0.464 338 L N 0.011 121.235 121.223 0.001 0.000 2.141 338 L HA -0.067 4.270 4.340 -0.004 0.000 0.209 338 L C 2.585 179.536 176.870 0.134 0.000 1.094 338 L CA 0.869 55.785 54.840 0.126 0.000 0.763 338 L CB -0.537 41.589 42.059 0.112 0.000 0.908 338 L HN 0.090 nan 8.230 nan 0.000 0.437 339 A N 0.033 122.812 122.820 -0.069 0.000 1.873 339 A HA -0.250 4.068 4.320 -0.004 0.000 0.218 339 A C 2.379 179.905 177.584 -0.096 0.000 1.193 339 A CA 2.606 54.560 52.037 -0.138 0.000 0.629 339 A CB -1.064 17.750 19.000 -0.310 0.000 0.826 339 A HN 0.374 nan 8.150 nan 0.000 0.447 340 T N 0.306 114.762 114.554 -0.164 0.000 2.684 340 T HA -0.152 4.196 4.350 -0.004 0.000 0.267 340 T C 1.947 176.638 174.700 -0.014 0.000 1.036 340 T CA 1.621 63.664 62.100 -0.095 0.000 1.148 340 T CB -0.218 68.567 68.868 -0.138 0.000 0.863 340 T HN 0.388 nan 8.240 nan 0.000 0.436 341 K N 0.750 121.148 120.400 -0.003 0.000 2.103 341 K HA -0.025 4.292 4.320 -0.004 0.000 0.207 341 K C 1.732 178.259 176.600 -0.123 0.000 1.048 341 K CA 1.307 57.562 56.287 -0.055 0.000 0.930 341 K CB -0.640 31.835 32.500 -0.043 0.000 0.716 341 K HN 0.440 nan 8.250 nan 0.000 0.444 342 F N 1.034 120.948 119.950 -0.060 0.000 2.765 342 F HA 0.050 4.575 4.527 -0.003 0.000 0.302 342 F C 0.109 175.893 175.800 -0.027 0.000 1.111 342 F CA -0.126 57.843 58.000 -0.051 0.000 1.359 342 F CB -0.052 38.908 39.000 -0.067 0.000 1.097 342 F HN 0.036 nan 8.300 nan 0.000 0.577 343 Q N 0.041 119.923 119.800 0.137 0.000 2.460 343 Q HA -0.159 4.179 4.340 -0.004 0.000 0.311 343 Q C -1.084 175.011 176.000 0.159 0.000 1.396 343 Q CA 0.003 55.944 55.803 0.229 0.000 0.838 343 Q CB -1.863 26.997 28.738 0.203 0.000 1.140 343 Q HN 0.140 nan 8.270 nan 0.000 0.415 344 V N 0.604 120.421 119.914 -0.162 0.000 2.540 344 V HA 0.373 4.491 4.120 -0.004 0.000 0.302 344 V C 0.142 175.679 176.094 -0.929 0.000 1.035 344 V CA -0.959 61.092 62.300 -0.415 0.000 0.873 344 V CB 2.029 33.759 31.823 -0.155 0.000 0.992 344 V HN 0.198 nan 8.190 nan 0.000 0.428 345 K N 3.028 122.663 120.400 -1.274 0.000 2.436 345 K HA 0.320 4.637 4.320 -0.004 0.000 0.275 345 K C -0.548 175.838 176.600 -0.357 0.000 0.999 345 K CA 0.438 56.061 56.287 -1.107 0.000 0.980 345 K CB 0.473 32.363 32.500 -1.016 0.000 0.919 345 K HN 0.814 nan 8.250 nan 0.000 0.484 346 C N 3.940 123.072 119.300 -0.279 0.000 3.154 346 C HA 0.609 5.067 4.460 -0.004 0.000 0.312 346 C C -0.412 174.419 174.990 -0.265 0.000 1.349 346 C CA -0.929 57.937 59.018 -0.253 0.000 1.518 346 C CB 1.149 28.757 27.740 -0.221 0.000 1.934 346 C HN 1.038 nan 8.230 nan 0.000 0.462 347 R N 0.990 121.301 120.500 -0.314 0.000 2.747 347 R HA 0.172 4.510 4.340 -0.004 0.000 0.278 347 R C 0.805 177.345 176.300 0.400 0.000 1.153 347 R CA -0.240 55.784 56.100 -0.126 0.000 1.206 347 R CB 0.225 30.422 30.300 -0.173 0.000 1.161 347 R HN 0.816 nan 8.270 nan 0.000 0.589 348 Q N -0.151 119.836 119.800 0.312 0.000 2.391 348 Q HA 0.015 4.352 4.340 -0.004 0.000 0.211 348 Q C -0.167 176.004 176.000 0.284 0.000 0.908 348 Q CA 0.701 56.690 55.803 0.310 0.000 0.920 348 Q CB 0.880 29.736 28.738 0.198 0.000 1.056 348 Q HN 0.539 nan 8.270 nan 0.000 0.523 349 T N -1.731 112.908 114.554 0.142 0.000 2.883 349 T HA 0.183 4.530 4.350 -0.004 0.000 0.301 349 T C -0.419 173.811 174.700 -0.784 0.000 1.158 349 T CA -0.704 61.331 62.100 -0.108 0.000 1.007 349 T CB 1.044 69.909 68.868 -0.006 0.000 1.186 349 T HN 0.211 nan 8.240 nan 0.000 0.499 350 Y N 3.945 123.579 120.300 -1.110 0.000 2.286 350 Y HA 0.367 4.918 4.550 0.002 0.000 0.293 350 Y C 0.869 176.488 175.900 -0.469 0.000 1.124 350 Y CA 0.759 58.216 58.100 -1.072 0.000 1.178 350 Y CB 0.142 38.170 38.460 -0.719 0.000 1.010 350 Y HN 0.477 nan 8.280 nan 0.000 0.536 351 I N 1.850 122.197 120.570 -0.371 0.000 2.648 351 I HA 0.327 4.494 4.170 -0.004 0.000 0.284 351 I C 0.722 176.652 176.117 -0.311 0.000 1.153 351 I CA 1.100 62.201 61.300 -0.332 0.000 1.426 351 I CB -0.104 37.866 38.000 -0.050 0.000 1.381 351 I HN 0.481 nan 8.210 nan 0.000 0.571 352 G N 6.676 115.251 108.800 -0.376 0.000 2.321 352 G HA2 0.145 4.103 3.960 -0.004 0.000 0.339 352 G HA3 0.145 4.103 3.960 -0.004 0.000 0.339 352 G C -1.515 173.006 174.900 -0.630 0.000 1.518 352 G CA -0.850 43.975 45.100 -0.459 0.000 0.994 352 G HN 0.412 nan 8.290 nan 0.000 0.668 353 Q N -0.423 118.926 119.800 -0.752 0.000 2.306 353 Q HA 0.774 5.112 4.340 -0.004 0.000 0.265 353 Q C -1.314 174.135 176.000 -0.919 0.000 1.022 353 Q CA -0.542 54.908 55.803 -0.588 0.000 0.853 353 Q CB 2.361 30.921 28.738 -0.297 0.000 1.327 353 Q HN 0.613 nan 8.270 nan 0.000 0.449 354 Y N -0.570 119.657 120.300 -0.123 0.000 2.615 354 Y HA 0.345 4.900 4.550 0.007 0.000 0.341 354 Y C -0.205 175.640 175.900 -0.092 0.000 1.089 354 Y CA -1.245 56.800 58.100 -0.092 0.000 1.049 354 Y CB 1.436 39.834 38.460 -0.104 0.000 1.296 354 Y HN 0.350 nan 8.280 nan 0.000 0.470 355 K N 1.064 121.504 120.400 0.067 0.000 2.297 355 K HA 0.306 4.623 4.320 -0.004 0.000 0.286 355 K C -1.829 174.564 176.600 -0.346 0.000 1.053 355 K CA -0.104 56.095 56.287 -0.147 0.000 0.940 355 K CB -0.081 32.300 32.500 -0.199 0.000 1.019 355 K HN 0.498 nan 8.250 nan 0.000 0.475 356 Y N 3.943 123.887 120.300 -0.592 0.000 2.299 356 Y HA 0.368 4.911 4.550 -0.012 0.000 0.326 356 Y C -0.244 175.184 175.900 -0.787 0.000 1.164 356 Y CA 0.080 57.745 58.100 -0.725 0.000 1.234 356 Y CB 0.703 38.234 38.460 -1.548 0.000 1.219 356 Y HN 0.441 nan 8.280 nan 0.000 0.497 357 F N 1.168 121.065 119.950 -0.088 0.000 2.593 357 F HA 0.442 4.971 4.527 0.003 0.000 0.320 357 F C -0.234 175.557 175.800 -0.014 0.000 1.060 357 F CA -1.446 56.533 58.000 -0.036 0.000 0.940 357 F CB 1.716 40.654 39.000 -0.103 0.000 1.268 357 F HN 0.166 nan 8.300 nan 0.000 0.475 358 K N 2.704 123.165 120.400 0.101 0.000 2.248 358 K HA 0.522 4.840 4.320 -0.004 0.000 0.281 358 K C -1.041 175.447 176.600 -0.187 0.000 1.054 358 K CA -0.337 55.753 56.287 -0.328 0.000 0.903 358 K CB 0.508 32.796 32.500 -0.353 0.000 1.077 358 K HN 0.585 nan 8.250 nan 0.000 0.474 359 L N 3.148 124.235 121.223 -0.226 0.000 2.417 359 L HA 0.148 4.486 4.340 -0.004 0.000 0.268 359 L C 0.634 177.435 176.870 -0.115 0.000 1.158 359 L CA -0.521 54.242 54.840 -0.129 0.000 0.819 359 L CB 1.182 43.194 42.059 -0.078 0.000 1.112 359 L HN 0.732 nan 8.230 nan 0.000 0.458 360 S N 1.137 116.798 115.700 -0.065 0.000 2.576 360 S HA 0.044 4.511 4.470 -0.004 0.000 0.276 360 S C 0.386 174.978 174.600 -0.015 0.000 1.339 360 S CA -0.858 57.318 58.200 -0.040 0.000 1.039 360 S CB 0.563 63.748 63.200 -0.025 0.000 0.902 360 S HN 0.667 nan 8.310 nan 0.000 0.516 361 N N 1.210 119.902 118.700 -0.014 0.000 1.703 361 N HA -0.120 4.618 4.740 -0.004 0.000 0.308 361 N C 0.693 176.209 175.510 0.010 0.000 1.310 361 N CA 0.234 53.282 53.050 -0.002 0.000 0.904 361 N CB -0.502 37.992 38.487 0.012 0.000 1.234 361 N HN 0.707 nan 8.380 nan 0.000 0.486 362 L N 3.321 124.523 121.223 -0.035 0.000 2.362 362 L HA -0.130 4.207 4.340 -0.004 0.000 0.219 362 L C 1.891 178.768 176.870 0.012 0.000 1.134 362 L CA 0.665 55.457 54.840 -0.080 0.000 0.807 362 L CB -0.025 41.887 42.059 -0.245 0.000 0.927 362 L HN 0.551 nan 8.230 nan 0.000 0.447 363 L N -0.665 120.569 121.223 0.018 0.000 2.599 363 L HA -0.000 4.337 4.340 -0.004 0.000 0.230 363 L C 0.894 177.793 176.870 0.049 0.000 1.141 363 L CA -0.031 54.831 54.840 0.037 0.000 0.877 363 L CB -0.426 41.647 42.059 0.023 0.000 1.009 363 L HN 0.243 nan 8.230 nan 0.000 0.447 364 N N 0.968 119.704 118.700 0.060 0.000 2.415 364 N HA -0.027 4.710 4.740 -0.004 0.000 0.246 364 N C 0.332 175.887 175.510 0.077 0.000 1.078 364 N CA 0.019 53.104 53.050 0.058 0.000 0.942 364 N CB 0.997 39.518 38.487 0.056 0.000 1.140 364 N HN 0.049 nan 8.380 nan 0.000 0.501 365 D N 1.534 121.966 120.400 0.053 0.000 2.309 365 D HA -0.076 4.562 4.640 -0.004 0.000 0.212 365 D C 0.949 177.270 176.300 0.034 0.000 0.968 365 D CA 0.999 55.022 54.000 0.039 0.000 0.882 365 D CB 0.380 41.191 40.800 0.017 0.000 0.918 365 D HN 0.444 nan 8.370 nan 0.000 0.503 366 S N -0.268 115.457 115.700 0.042 0.000 2.489 366 S HA 0.063 4.531 4.470 -0.004 0.000 0.228 366 S C 1.995 176.634 174.600 0.065 0.000 0.995 366 S CA 0.228 58.452 58.200 0.039 0.000 0.934 366 S CB 0.438 63.656 63.200 0.030 0.000 0.771 366 S HN 0.302 nan 8.310 nan 0.000 0.522 367 I N -1.770 118.862 120.570 0.104 0.000 2.947 367 I HA 0.203 4.370 4.170 -0.004 0.000 0.263 367 I C 0.034 176.322 176.117 0.284 0.000 1.130 367 I CA 0.438 61.847 61.300 0.182 0.000 1.448 367 I CB 0.291 38.401 38.000 0.185 0.000 1.222 367 I HN 0.166 nan 8.210 nan 0.000 0.453 368 Y N 3.281 123.601 120.300 0.033 0.000 2.373 368 Y HA 0.390 4.937 4.550 -0.004 0.000 0.336 368 Y C -0.731 175.117 175.900 -0.087 0.000 0.979 368 Y CA -1.306 56.722 58.100 -0.119 0.000 1.080 368 Y CB 0.994 39.297 38.460 -0.262 0.000 1.190 368 Y HN 0.096 nan 8.280 nan 0.000 0.446 369 N N 4.940 123.369 118.700 -0.453 0.000 2.469 369 N HA 0.321 5.059 4.740 -0.004 0.000 0.286 369 N C 0.102 175.390 175.510 -0.370 0.000 1.275 369 N CA -0.597 52.295 53.050 -0.263 0.000 0.790 369 N CB 1.356 39.752 38.487 -0.152 0.000 1.446 369 N HN 0.702 nan 8.380 nan 0.000 0.501 370 I N 0.593 121.068 120.570 -0.158 0.000 2.110 370 I HA -0.263 3.905 4.170 -0.004 0.000 0.236 370 I C 2.450 178.508 176.117 -0.099 0.000 1.068 370 I CA 1.823 63.065 61.300 -0.097 0.000 1.333 370 I CB -0.429 37.557 38.000 -0.024 0.000 1.054 370 I HN 0.746 nan 8.210 nan 0.000 0.402 371 S N 0.293 115.944 115.700 -0.081 0.000 2.399 371 S HA -0.180 4.287 4.470 -0.004 0.000 0.231 371 S C 1.573 176.131 174.600 -0.069 0.000 1.022 371 S CA 1.396 59.558 58.200 -0.062 0.000 0.983 371 S CB -0.345 62.823 63.200 -0.053 0.000 0.803 371 S HN 0.554 nan 8.310 nan 0.000 0.480 372 E N 0.268 120.398 120.200 -0.116 0.000 2.572 372 E HA 0.380 4.728 4.350 -0.004 0.000 0.220 372 E C 1.267 177.755 176.600 -0.188 0.000 0.945 372 E CA 0.060 56.401 56.400 -0.097 0.000 1.070 372 E CB 0.865 30.530 29.700 -0.059 0.000 1.090 372 E HN 0.539 nan 8.360 nan 0.000 0.506 373 G N 1.531 110.060 108.800 -0.452 0.000 2.561 373 G HA2 -0.401 3.556 3.960 -0.004 0.000 0.289 373 G HA3 -0.401 3.556 3.960 -0.004 0.000 0.289 373 G C 0.493 174.997 174.900 -0.658 0.000 1.169 373 G CA 0.751 45.279 45.100 -0.954 0.000 0.980 373 G HN 0.211 nan 8.290 nan 0.000 0.550 374 Y N 1.654 121.859 120.300 -0.158 0.000 2.231 374 Y HA 0.143 4.691 4.550 -0.003 0.000 0.294 374 Y C 2.290 178.197 175.900 0.012 0.000 1.120 374 Y CA 1.296 59.404 58.100 0.014 0.000 1.141 374 Y CB -0.559 37.968 38.460 0.111 0.000 1.022 374 Y HN 0.451 nan 8.280 nan 0.000 0.523 375 N N 1.538 120.364 118.700 0.209 0.000 3.059 375 N HA 0.086 4.824 4.740 -0.004 0.000 0.321 375 N C -0.871 174.688 175.510 0.083 0.000 1.224 375 N CA -0.019 53.130 53.050 0.165 0.000 1.197 375 N CB -0.588 38.036 38.487 0.229 0.000 1.453 375 N HN 0.222 nan 8.380 nan 0.000 0.544 376 I N 1.014 121.620 120.570 0.059 0.000 2.474 376 I HA 0.026 4.194 4.170 -0.004 0.000 0.287 376 I C 0.926 177.055 176.117 0.020 0.000 1.048 376 I CA -0.631 60.681 61.300 0.020 0.000 1.383 376 I CB 0.420 38.427 38.000 0.011 0.000 1.412 376 I HN 0.429 nan 8.210 nan 0.000 0.531 377 N N 4.779 123.482 118.700 0.006 0.000 1.194 377 N HA -0.333 4.404 4.740 -0.004 0.000 0.131 377 N C 0.895 176.407 175.510 0.004 0.000 0.688 377 N CA 1.992 55.043 53.050 0.001 0.000 0.927 377 N CB -0.913 37.573 38.487 -0.001 0.000 1.224 377 N HN 0.675 nan 8.380 nan 0.000 0.529 378 N N 1.613 120.314 118.700 0.001 0.000 2.272 378 N HA -0.100 4.637 4.740 -0.004 0.000 0.185 378 N C 1.831 177.346 175.510 0.007 0.000 1.014 378 N CA 1.011 54.060 53.050 -0.002 0.000 0.870 378 N CB -0.388 38.096 38.487 -0.005 0.000 0.975 378 N HN 0.469 nan 8.380 nan 0.000 0.433 379 L N 1.156 122.393 121.223 0.023 0.000 2.353 379 L HA -0.078 4.260 4.340 -0.004 0.000 0.220 379 L C 2.487 179.399 176.870 0.070 0.000 1.133 379 L CA 0.723 55.592 54.840 0.048 0.000 0.798 379 L CB -0.357 41.741 42.059 0.064 0.000 0.922 379 L HN 0.175 nan 8.230 nan 0.000 0.445 380 K N 0.723 121.151 120.400 0.046 0.000 2.103 380 K HA -0.113 4.205 4.320 -0.004 0.000 0.207 380 K C 0.680 177.263 176.600 -0.029 0.000 1.048 380 K CA 0.545 56.858 56.287 0.043 0.000 0.930 380 K CB 0.031 32.540 32.500 0.014 0.000 0.716 380 K HN 0.058 nan 8.250 nan 0.000 0.444 381 V N 3.661 123.549 119.914 -0.043 0.000 2.539 381 V HA -0.113 4.004 4.120 -0.004 0.000 0.300 381 V C 0.061 176.087 176.094 -0.113 0.000 1.019 381 V CA 0.719 62.965 62.300 -0.090 0.000 1.160 381 V CB -0.238 31.556 31.823 -0.049 0.000 0.901 381 V HN 0.626 nan 8.190 nan 0.000 0.481 382 N N 4.138 122.684 118.700 -0.258 0.000 2.696 382 N HA -0.261 4.476 4.740 -0.004 0.000 0.249 382 N C -0.134 175.334 175.510 -0.069 0.000 1.090 382 N CA 1.073 53.965 53.050 -0.262 0.000 0.716 382 N CB -1.268 37.199 38.487 -0.035 0.000 1.020 382 N HN 0.710 nan 8.380 nan 0.000 0.548 383 F N -2.707 117.308 119.950 0.108 0.000 3.074 383 F HA -0.298 4.226 4.527 -0.004 0.000 0.287 383 F C 1.661 177.632 175.800 0.285 0.000 0.932 383 F CA 0.859 58.953 58.000 0.157 0.000 0.995 383 F CB -1.947 37.080 39.000 0.044 0.000 0.966 383 F HN 0.346 nan 8.300 nan 0.000 0.721 384 R N 0.985 121.640 120.500 0.259 0.000 2.127 384 R HA -0.116 4.222 4.340 -0.004 0.000 0.238 384 R C 2.364 178.731 176.300 0.112 0.000 1.134 384 R CA 1.635 57.821 56.100 0.143 0.000 0.975 384 R CB -0.588 29.746 30.300 0.057 0.000 0.865 384 R HN 0.577 nan 8.270 nan 0.000 0.447 385 G N -0.022 108.874 108.800 0.161 0.000 2.432 385 G HA2 -0.256 3.702 3.960 -0.004 0.000 0.219 385 G HA3 -0.256 3.702 3.960 -0.004 0.000 0.219 385 G C 1.144 176.084 174.900 0.067 0.000 1.135 385 G CA 0.339 45.516 45.100 0.128 0.000 0.767 385 G HN 0.413 nan 8.290 nan 0.000 0.550 386 Q N -0.222 119.688 119.800 0.183 0.000 2.424 386 Q HA 0.067 4.405 4.340 -0.004 0.000 0.204 386 Q C 0.598 176.579 176.000 -0.031 0.000 0.933 386 Q CA -0.448 55.424 55.803 0.115 0.000 0.929 386 Q CB 0.164 29.102 28.738 0.334 0.000 1.037 386 Q HN 0.278 nan 8.270 nan 0.000 0.511 387 N N 0.757 119.363 118.700 -0.157 0.000 2.427 387 N HA 0.014 4.752 4.740 -0.004 0.000 0.269 387 N C 0.367 175.624 175.510 -0.421 0.000 1.235 387 N CA 0.115 52.819 53.050 -0.576 0.000 0.934 387 N CB 1.184 39.384 38.487 -0.477 0.000 1.121 387 N HN 0.172 nan 8.380 nan 0.000 0.480 388 A N 4.339 126.879 122.820 -0.466 0.000 1.972 388 A HA -0.122 4.195 4.320 -0.004 0.000 0.219 388 A C 0.753 178.143 177.584 -0.323 0.000 1.169 388 A CA 1.118 52.915 52.037 -0.400 0.000 0.635 388 A CB -0.239 18.505 19.000 -0.425 0.000 0.810 388 A HN 0.844 nan 8.150 nan 0.000 0.446 389 N N -0.189 118.325 118.700 -0.309 0.000 3.114 389 N HA 0.447 5.184 4.740 -0.004 0.000 0.289 389 N C -0.305 175.083 175.510 -0.203 0.000 1.519 389 N CA -0.244 52.669 53.050 -0.227 0.000 1.026 389 N CB 1.020 39.388 38.487 -0.198 0.000 1.306 389 N HN 0.228 nan 8.380 nan 0.000 0.495 390 L N 0.049 121.160 121.223 -0.186 0.000 3.583 390 L HA 0.134 4.471 4.340 -0.004 0.000 0.402 390 L C -0.912 175.884 176.870 -0.123 0.000 0.981 390 L CA 0.749 55.504 54.840 -0.142 0.000 1.807 390 L CB -0.116 41.852 42.059 -0.152 0.000 2.565 390 L HN 0.326 nan 8.230 nan 0.000 0.547 391 N N 0.571 119.178 118.700 -0.156 0.000 2.711 391 N HA 0.279 5.016 4.740 -0.004 0.000 0.263 391 N C -2.154 173.249 175.510 -0.178 0.000 1.667 391 N CA -0.963 52.005 53.050 -0.137 0.000 0.785 391 N CB 1.250 39.665 38.487 -0.119 0.000 1.231 391 N HN -0.096 nan 8.380 nan 0.000 0.503 392 P HA -0.158 nan 4.420 nan 0.000 0.220 392 P C 1.323 178.525 177.300 -0.163 0.000 1.144 392 P CA 0.738 63.730 63.100 -0.180 0.000 0.800 392 P CB 0.201 31.818 31.700 -0.139 0.000 0.772 393 R N 0.327 120.755 120.500 -0.120 0.000 2.134 393 R HA -0.186 4.152 4.340 -0.004 0.000 0.248 393 R C 2.270 178.511 176.300 -0.099 0.000 1.143 393 R CA 1.802 57.852 56.100 -0.082 0.000 0.957 393 R CB -1.982 28.294 30.300 -0.040 0.000 0.867 393 R HN 0.399 nan 8.270 nan 0.000 0.441 394 I N -1.215 119.255 120.570 -0.167 0.000 2.657 394 I HA -0.048 4.119 4.170 -0.004 0.000 0.261 394 I C 0.775 176.762 176.117 -0.216 0.000 1.212 394 I CA 1.086 62.251 61.300 -0.225 0.000 1.453 394 I CB -0.168 37.474 38.000 -0.597 0.000 1.092 394 I HN -0.083 nan 8.210 nan 0.000 0.452 395 I N 1.598 122.030 120.570 -0.229 0.000 2.562 395 I HA 0.248 4.416 4.170 -0.004 0.000 0.301 395 I C 0.487 176.520 176.117 -0.141 0.000 1.003 395 I CA -0.874 60.289 61.300 -0.227 0.000 1.127 395 I CB 2.039 39.801 38.000 -0.396 0.000 1.304 395 I HN 0.073 nan 8.210 nan 0.000 0.446 396 T N 2.118 116.616 114.554 -0.094 0.000 2.907 396 T HA 0.405 4.752 4.350 -0.004 0.000 0.298 396 T C -2.276 172.401 174.700 -0.038 0.000 1.017 396 T CA -1.270 60.796 62.100 -0.057 0.000 1.118 396 T CB 0.548 69.388 68.868 -0.047 0.000 0.948 396 T HN 0.246 nan 8.240 nan 0.000 0.531 397 P HA 0.403 nan 4.420 nan 0.000 0.272 397 P C -0.767 176.533 177.300 0.001 0.000 1.230 397 P CA -0.713 62.374 63.100 -0.021 0.000 0.788 397 P CB 0.323 32.010 31.700 -0.021 0.000 0.949 398 I N 0.375 120.950 120.570 0.008 0.000 2.404 398 I HA 0.220 4.387 4.170 -0.004 0.000 0.293 398 I C 1.339 177.463 176.117 0.012 0.000 0.992 398 I CA -0.067 61.245 61.300 0.019 0.000 1.149 398 I CB 1.397 39.418 38.000 0.035 0.000 1.315 398 I HN 0.401 nan 8.210 nan 0.000 0.446 399 T N 4.683 119.245 114.554 0.013 0.000 2.946 399 T HA 0.013 4.361 4.350 -0.004 0.000 0.271 399 T C 1.495 176.201 174.700 0.010 0.000 1.104 399 T CA 2.008 64.115 62.100 0.011 0.000 1.114 399 T CB -0.754 68.122 68.868 0.014 0.000 0.867 399 T HN 1.479 nan 8.240 nan 0.000 0.513 400 G N 1.088 109.895 108.800 0.012 0.000 2.708 400 G HA2 -0.428 3.529 3.960 -0.004 0.000 0.229 400 G HA3 -0.428 3.529 3.960 -0.004 0.000 0.229 400 G C 1.167 176.074 174.900 0.012 0.000 1.236 400 G CA 0.916 46.022 45.100 0.010 0.000 0.749 400 G HN 0.652 nan 8.290 nan 0.000 0.515 401 R N 1.350 121.857 120.500 0.012 0.000 2.115 401 R HA 0.160 4.497 4.340 -0.004 0.000 0.226 401 R C 2.765 179.075 176.300 0.016 0.000 1.100 401 R CA 1.965 58.073 56.100 0.013 0.000 0.980 401 R CB -0.737 29.571 30.300 0.013 0.000 0.875 401 R HN 0.528 nan 8.270 nan 0.000 0.445 402 G N 1.411 110.222 108.800 0.018 0.000 2.421 402 G HA2 -0.171 3.786 3.960 -0.004 0.000 0.217 402 G HA3 -0.171 3.786 3.960 -0.004 0.000 0.217 402 G C 1.347 176.260 174.900 0.022 0.000 1.143 402 G CA 0.053 45.166 45.100 0.021 0.000 0.784 402 G HN 0.237 nan 8.290 nan 0.000 0.541 403 L N 1.100 122.335 121.223 0.020 0.000 2.072 403 L HA 0.032 4.369 4.340 -0.004 0.000 0.205 403 L C 2.805 179.686 176.870 0.019 0.000 1.079 403 L CA 1.329 56.181 54.840 0.021 0.000 0.752 403 L CB -0.709 41.362 42.059 0.020 0.000 0.906 403 L HN 0.152 nan 8.230 nan 0.000 0.436 404 V N 0.504 120.428 119.914 0.016 0.000 2.490 404 V HA -0.239 3.878 4.120 -0.004 0.000 0.250 404 V C 2.725 178.828 176.094 0.016 0.000 1.061 404 V CA 1.304 63.612 62.300 0.014 0.000 1.064 404 V CB -0.636 31.194 31.823 0.012 0.000 0.670 404 V HN 0.389 nan 8.190 nan 0.000 0.461 405 K N 0.111 120.522 120.400 0.018 0.000 2.032 405 K HA -0.156 4.162 4.320 -0.004 0.000 0.209 405 K C 2.190 178.802 176.600 0.021 0.000 1.048 405 K CA 1.167 57.466 56.287 0.020 0.000 0.927 405 K CB -0.434 32.080 32.500 0.023 0.000 0.712 405 K HN 0.325 nan 8.250 nan 0.000 0.441 406 K N 1.100 121.514 120.400 0.023 0.000 2.009 406 K HA -0.081 4.237 4.320 -0.004 0.000 0.210 406 K C 2.323 178.935 176.600 0.020 0.000 1.049 406 K CA 1.099 57.401 56.287 0.024 0.000 0.929 406 K CB -0.528 31.986 32.500 0.024 0.000 0.714 406 K HN 0.169 nan 8.250 nan 0.000 0.440 407 I N 1.779 122.360 120.570 0.018 0.000 2.145 407 I HA -0.264 3.903 4.170 -0.004 0.000 0.244 407 I C 0.838 176.963 176.117 0.014 0.000 1.075 407 I CA 0.545 61.854 61.300 0.015 0.000 1.332 407 I CB -0.429 37.579 38.000 0.014 0.000 1.033 407 I HN 0.053 nan 8.210 nan 0.000 0.410 408 I N 2.814 123.392 120.570 0.014 0.000 2.943 408 I HA -0.133 4.034 4.170 -0.004 0.000 0.296 408 I C 0.734 176.859 176.117 0.013 0.000 1.220 408 I CA 0.915 62.223 61.300 0.013 0.000 1.409 408 I CB -1.399 36.609 38.000 0.013 0.000 1.374 408 I HN 0.407 nan 8.210 nan 0.000 0.545 409 R N 0.000 120.507 120.500 0.011 0.000 2.786 409 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 409 R CA 0.000 56.107 56.100 0.011 0.000 0.921 409 R CB 0.000 30.307 30.300 0.012 0.000 0.687 409 R HN 0.000 nan 8.270 nan 0.000 0.535