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 2fw4_1_B DATA FIRST_RESID 5 DATA SEQUENCE WGYDDKNGPE QWSKLYPIAN GNNQSPVDIK TSETKHDTSL KPISVSYNPA DATA SEQUENCE TAKEIINVGH SFHVNFEDND NRSVLKGGPF SDSYRLFQFH FHWGSTNEHG DATA SEQUENCE SEHTVDGVKY SAELHVAHWN SAKYSSLAEA ASKADGLAVI GVLMKVGEAN DATA SEQUENCE PKLQKVLDAL QAIKTKGKRA PFTNFDPSTL LPSSLDFWTY PGSLTHPPLY DATA SEQUENCE ESVTWIICKE SISVSSEQLA QFRSLLSNVE GDNAVPMQHN NRPTQPLKGR DATA SEQUENCE TVRASF 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 5 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.470 176.519 -0.081 0.000 1.175 5 W CA 0.000 57.335 57.345 -0.017 0.000 1.226 5 W CB 0.000 29.326 29.460 -0.224 0.000 1.126 6 G N 1.336 110.214 108.800 0.129 0.000 2.827 6 G HA2 0.501 4.461 3.960 0.000 0.000 0.202 6 G HA3 0.501 4.461 3.960 0.000 0.000 0.202 6 G C -1.763 173.151 174.900 0.023 0.000 1.185 6 G CA -0.314 44.688 45.100 -0.163 0.000 0.920 6 G HN 0.466 nan 8.290 nan 0.000 0.550 7 Y N 0.740 121.128 120.300 0.146 0.000 2.527 7 Y HA 0.262 4.812 4.550 0.000 0.000 0.247 7 Y C 0.788 176.725 175.900 0.061 0.000 1.138 7 Y CA -0.226 57.936 58.100 0.103 0.000 1.228 7 Y CB 0.639 39.061 38.460 -0.063 0.000 1.252 7 Y HN 0.559 nan 8.280 nan 0.000 0.531 8 D N -0.899 119.588 120.400 0.146 0.000 2.398 8 D HA -0.033 4.607 4.640 0.000 0.000 0.247 8 D C 0.893 177.251 176.300 0.097 0.000 1.227 8 D CA -0.066 54.008 54.000 0.124 0.000 0.980 8 D CB 0.719 41.566 40.800 0.078 0.000 1.106 8 D HN -0.108 nan 8.370 nan 0.000 0.493 9 D N -0.513 119.937 120.400 0.083 0.000 2.158 9 D HA -0.154 4.486 4.640 0.000 0.000 0.197 9 D C 1.617 177.940 176.300 0.038 0.000 0.995 9 D CA 1.130 55.159 54.000 0.048 0.000 0.846 9 D CB 0.113 40.939 40.800 0.044 0.000 0.941 9 D HN 0.335 nan 8.370 nan 0.000 0.456 10 K N 0.777 121.205 120.400 0.047 0.000 2.062 10 K HA -0.052 4.269 4.320 0.000 0.000 0.205 10 K C 1.248 177.890 176.600 0.070 0.000 1.051 10 K CA 0.797 57.113 56.287 0.048 0.000 0.941 10 K CB -0.173 32.352 32.500 0.042 0.000 0.719 10 K HN 0.255 nan 8.250 nan 0.000 0.440 11 N N -0.406 118.349 118.700 0.092 0.000 2.282 11 N HA 0.093 4.833 4.740 0.000 0.000 0.240 11 N C 0.294 175.960 175.510 0.260 0.000 1.182 11 N CA -0.286 52.867 53.050 0.173 0.000 0.874 11 N CB 0.282 38.860 38.487 0.152 0.000 1.126 11 N HN -0.058 nan 8.380 nan 0.000 0.516 12 G N 0.477 109.310 108.800 0.055 0.000 2.531 12 G HA2 0.400 4.360 3.960 0.000 0.000 0.313 12 G HA3 0.400 4.360 3.960 0.000 0.000 0.313 12 G C -1.664 172.705 174.900 -0.885 0.000 1.238 12 G CA -1.651 43.328 45.100 -0.202 0.000 0.994 12 G HN -0.107 nan 8.290 nan 0.000 0.493 13 P HA -0.157 nan 4.420 nan 0.000 0.217 13 P C 1.491 178.349 177.300 -0.737 0.000 1.148 13 P CA 1.060 63.066 63.100 -1.822 0.000 0.834 13 P CB 0.300 31.314 31.700 -1.143 0.000 0.783 14 E N -0.198 119.746 120.200 -0.426 0.000 2.347 14 E HA -0.184 4.166 4.350 0.000 0.000 0.196 14 E C 1.101 177.637 176.600 -0.107 0.000 1.008 14 E CA 0.993 57.274 56.400 -0.198 0.000 0.852 14 E CB 0.173 29.793 29.700 -0.132 0.000 0.783 14 E HN 0.345 nan 8.360 nan 0.000 0.505 15 Q N -1.999 117.740 119.800 -0.101 0.000 2.139 15 Q HA 0.077 4.417 4.340 0.000 0.000 0.219 15 Q C 0.931 177.045 176.000 0.190 0.000 0.805 15 Q CA -0.233 55.591 55.803 0.035 0.000 1.024 15 Q CB -0.720 28.040 28.738 0.036 0.000 1.163 15 Q HN 0.028 nan 8.270 nan 0.000 0.485 16 W N 1.650 122.973 121.300 0.038 0.000 2.402 16 W HA -0.051 4.609 4.660 0.000 0.000 0.286 16 W C 2.067 178.643 176.519 0.095 0.000 1.221 16 W CA 1.288 58.674 57.345 0.069 0.000 1.257 16 W CB -0.923 28.521 29.460 -0.027 0.000 1.120 16 W HN 0.504 nan 8.180 nan 0.000 0.551 17 S N 0.403 116.263 115.700 0.266 0.000 2.413 17 S HA -0.304 4.166 4.470 0.000 0.000 0.237 17 S C 1.717 176.376 174.600 0.097 0.000 1.044 17 S CA 1.720 60.012 58.200 0.154 0.000 1.024 17 S CB -0.670 62.587 63.200 0.095 0.000 0.829 17 S HN 0.340 nan 8.310 nan 0.000 0.475 18 K N 1.041 121.497 120.400 0.093 0.000 2.009 18 K HA 0.043 4.364 4.320 0.000 0.000 0.210 18 K C 2.115 178.687 176.600 -0.047 0.000 1.049 18 K CA 1.780 58.085 56.287 0.031 0.000 0.929 18 K CB -0.397 32.130 32.500 0.045 0.000 0.714 18 K HN 0.425 nan 8.250 nan 0.000 0.440 19 L N -0.887 120.276 121.223 -0.100 0.000 2.354 19 L HA 0.039 4.379 4.340 0.000 0.000 0.212 19 L C 0.104 176.521 176.870 -0.756 0.000 1.091 19 L CA 0.283 54.858 54.840 -0.442 0.000 0.828 19 L CB 0.204 41.921 42.059 -0.569 0.000 0.973 19 L HN 0.118 nan 8.230 nan 0.000 0.461 20 Y N -1.200 119.066 120.300 -0.058 0.000 2.705 20 Y HA 0.329 4.879 4.550 0.000 0.000 0.355 20 Y C -1.914 173.961 175.900 -0.042 0.000 1.039 20 Y CA -2.123 55.916 58.100 -0.101 0.000 1.233 20 Y CB 0.460 38.785 38.460 -0.225 0.000 1.103 20 Y HN -0.147 nan 8.280 nan 0.000 0.624 21 P HA -0.206 nan 4.420 nan 0.000 0.220 21 P C 1.693 179.033 177.300 0.067 0.000 1.144 21 P CA 1.167 64.298 63.100 0.051 0.000 0.800 21 P CB 0.335 32.048 31.700 0.021 0.000 0.772 22 I N -0.353 120.261 120.570 0.074 0.000 2.850 22 I HA -0.140 4.030 4.170 0.000 0.000 0.266 22 I C 1.869 178.028 176.117 0.070 0.000 1.257 22 I CA 0.400 61.741 61.300 0.068 0.000 1.465 22 I CB -1.066 36.977 38.000 0.072 0.000 1.091 22 I HN -0.149 nan 8.210 nan 0.000 0.467 23 A N 0.091 122.964 122.820 0.088 0.000 2.042 23 A HA -0.248 4.072 4.320 0.000 0.000 0.222 23 A C 1.822 179.458 177.584 0.087 0.000 1.167 23 A CA 2.166 54.270 52.037 0.111 0.000 0.649 23 A CB -1.063 18.047 19.000 0.182 0.000 0.809 23 A HN 0.671 nan 8.150 nan 0.000 0.457 24 N N -0.681 118.061 118.700 0.069 0.000 2.273 24 N HA 0.315 5.055 4.740 0.000 0.000 0.231 24 N C 0.764 176.302 175.510 0.047 0.000 1.134 24 N CA 0.021 53.101 53.050 0.050 0.000 0.856 24 N CB 0.554 39.066 38.487 0.042 0.000 1.068 24 N HN 0.445 nan 8.380 nan 0.000 0.510 25 G N 0.207 109.041 108.800 0.056 0.000 2.570 25 G HA2 -0.040 3.920 3.960 0.000 0.000 0.276 25 G HA3 -0.040 3.920 3.960 0.000 0.000 0.276 25 G C 0.713 175.647 174.900 0.056 0.000 1.346 25 G CA -0.253 44.881 45.100 0.057 0.000 1.034 25 G HN 0.165 nan 8.290 nan 0.000 0.512 26 N N -0.573 118.163 118.700 0.061 0.000 2.353 26 N HA 0.028 4.768 4.740 0.000 0.000 0.185 26 N C 0.177 175.738 175.510 0.086 0.000 1.098 26 N CA 0.216 53.304 53.050 0.063 0.000 0.872 26 N CB 0.338 38.859 38.487 0.057 0.000 0.970 26 N HN 0.397 nan 8.380 nan 0.000 0.467 27 N N -0.094 118.667 118.700 0.103 0.000 2.588 27 N HA 0.113 4.854 4.740 0.000 0.000 0.298 27 N C -0.879 174.731 175.510 0.167 0.000 1.718 27 N CA -0.261 52.876 53.050 0.145 0.000 0.888 27 N CB 0.746 39.314 38.487 0.134 0.000 1.389 27 N HN -0.078 nan 8.380 nan 0.000 0.491 28 Q N 0.259 120.142 119.800 0.138 0.000 2.306 28 Q HA 0.451 4.791 4.340 0.000 0.000 0.241 28 Q C -0.205 175.882 176.000 0.145 0.000 0.948 28 Q CA 0.258 56.138 55.803 0.127 0.000 0.886 28 Q CB 1.478 30.265 28.738 0.082 0.000 1.227 28 Q HN 0.165 nan 8.270 nan 0.000 0.457 29 S N 2.014 117.787 115.700 0.122 0.000 2.599 29 S HA 0.654 5.124 4.470 0.000 0.000 0.294 29 S C -2.360 172.177 174.600 -0.104 0.000 1.094 29 S CA -1.138 57.067 58.200 0.008 0.000 0.931 29 S CB 2.094 65.329 63.200 0.059 0.000 1.093 29 S HN 0.438 nan 8.310 nan 0.000 0.488 30 P HA 0.511 nan 4.420 nan 0.000 0.282 30 P C -0.947 176.093 177.300 -0.432 0.000 1.287 30 P CA -0.444 62.220 63.100 -0.727 0.000 0.792 30 P CB 0.554 31.661 31.700 -0.988 0.000 1.163 31 V N -4.302 115.314 119.914 -0.497 0.000 3.159 31 V HA 0.550 4.670 4.120 0.000 0.000 0.308 31 V C -0.848 175.078 176.094 -0.281 0.000 1.190 31 V CA -1.099 60.997 62.300 -0.339 0.000 1.037 31 V CB 1.496 33.059 31.823 -0.432 0.000 1.060 31 V HN 0.393 nan 8.190 nan 0.000 0.437 32 D N 0.956 121.223 120.400 -0.223 0.000 2.350 32 D HA 0.425 5.065 4.640 0.000 0.000 0.249 32 D C -0.325 175.820 176.300 -0.257 0.000 1.119 32 D CA 0.002 53.889 54.000 -0.188 0.000 0.886 32 D CB 0.819 41.535 40.800 -0.140 0.000 1.195 32 D HN 0.645 nan 8.370 nan 0.000 0.437 33 I N 3.468 123.861 120.570 -0.295 0.000 2.297 33 I HA 0.176 4.346 4.170 0.000 0.000 0.291 33 I C 0.136 176.030 176.117 -0.372 0.000 1.033 33 I CA -0.688 60.350 61.300 -0.437 0.000 1.253 33 I CB 0.949 38.500 38.000 -0.748 0.000 1.396 33 I HN 0.185 nan 8.210 nan 0.000 0.476 34 K N 4.427 124.660 120.400 -0.278 0.000 2.299 34 K HA 0.176 4.496 4.320 0.000 0.000 0.268 34 K C 1.196 177.695 176.600 -0.168 0.000 1.075 34 K CA -0.276 55.902 56.287 -0.182 0.000 0.936 34 K CB 0.680 33.105 32.500 -0.124 0.000 1.228 34 K HN 0.685 nan 8.250 nan 0.000 0.454 35 T N -0.820 113.644 114.554 -0.150 0.000 3.007 35 T HA -0.145 4.205 4.350 0.000 0.000 0.270 35 T C 1.421 176.122 174.700 0.001 0.000 1.107 35 T CA 1.408 63.470 62.100 -0.064 0.000 1.118 35 T CB -0.232 68.650 68.868 0.023 0.000 0.889 35 T HN 0.411 nan 8.240 nan 0.000 0.506 36 S N 0.653 116.342 115.700 -0.019 0.000 2.562 36 S HA 0.120 4.590 4.470 0.000 0.000 0.221 36 S C 1.452 176.048 174.600 -0.008 0.000 0.975 36 S CA -0.142 58.054 58.200 -0.006 0.000 0.918 36 S CB -0.030 63.163 63.200 -0.012 0.000 0.772 36 S HN 0.489 nan 8.310 nan 0.000 0.531 37 E N 1.996 122.183 120.200 -0.022 0.000 2.526 37 E HA 0.114 4.464 4.350 0.000 0.000 0.208 37 E C 0.468 177.065 176.600 -0.004 0.000 0.997 37 E CA 0.299 56.688 56.400 -0.019 0.000 0.961 37 E CB 0.518 30.195 29.700 -0.039 0.000 1.030 37 E HN 0.733 nan 8.360 nan 0.000 0.483 38 T N 0.287 114.848 114.554 0.012 0.000 2.926 38 T HA 0.270 4.621 4.350 0.000 0.000 0.307 38 T C 0.342 175.090 174.700 0.079 0.000 1.059 38 T CA -0.379 61.759 62.100 0.064 0.000 1.122 38 T CB 1.394 70.359 68.868 0.161 0.000 0.972 38 T HN -0.293 nan 8.240 nan 0.000 0.545 39 K N 1.698 122.149 120.400 0.086 0.000 2.270 39 K HA 0.235 4.556 4.320 0.000 0.000 0.255 39 K C -0.726 175.927 176.600 0.088 0.000 0.936 39 K CA -0.755 55.578 56.287 0.076 0.000 0.809 39 K CB 1.621 34.149 32.500 0.047 0.000 1.131 39 K HN 0.914 nan 8.250 nan 0.000 0.427 40 H N 1.567 120.640 119.070 0.005 0.000 2.800 40 H HA 0.093 4.649 4.556 0.000 0.000 0.291 40 H C -0.863 174.468 175.328 0.005 0.000 1.076 40 H CA 0.029 56.069 56.048 -0.014 0.000 1.452 40 H CB 0.426 30.161 29.762 -0.045 0.000 1.461 40 H HN 0.385 nan 8.280 nan 0.000 0.488 41 D N 3.253 123.336 120.400 -0.528 0.000 2.303 41 D HA 0.037 4.677 4.640 0.000 0.000 0.236 41 D C 1.027 176.986 176.300 -0.568 0.000 1.068 41 D CA -0.352 53.422 54.000 -0.377 0.000 0.830 41 D CB 1.274 41.971 40.800 -0.171 0.000 1.109 41 D HN 0.705 nan 8.370 nan 0.000 0.496 42 T N 0.059 114.409 114.554 -0.340 0.000 3.072 42 T HA -0.127 4.223 4.350 0.000 0.000 0.266 42 T C 1.546 176.206 174.700 -0.066 0.000 1.127 42 T CA 1.040 63.063 62.100 -0.127 0.000 1.107 42 T CB -0.304 68.585 68.868 0.036 0.000 0.910 42 T HN 0.290 nan 8.240 nan 0.000 0.513 43 S N 0.760 116.411 115.700 -0.081 0.000 2.603 43 S HA 0.251 4.722 4.470 0.000 0.000 0.220 43 S C 0.586 175.166 174.600 -0.033 0.000 0.967 43 S CA -0.494 57.680 58.200 -0.044 0.000 0.920 43 S CB -0.759 62.419 63.200 -0.037 0.000 0.773 43 S HN 0.546 nan 8.310 nan 0.000 0.529 44 L N 2.434 123.633 121.223 -0.040 0.000 2.278 44 L HA 0.371 4.711 4.340 0.000 0.000 0.287 44 L C 0.494 177.405 176.870 0.069 0.000 1.072 44 L CA -0.394 54.462 54.840 0.028 0.000 0.819 44 L CB 0.730 42.811 42.059 0.037 0.000 1.176 44 L HN 0.078 nan 8.230 nan 0.000 0.435 45 K N 3.889 124.335 120.400 0.078 0.000 2.102 45 K HA 0.375 4.695 4.320 0.000 0.000 0.244 45 K C -2.240 174.452 176.600 0.154 0.000 1.021 45 K CA -1.640 54.690 56.287 0.072 0.000 0.913 45 K CB 0.492 33.013 32.500 0.034 0.000 1.062 45 K HN 0.233 nan 8.250 nan 0.000 0.485 46 P HA 0.035 nan 4.420 nan 0.000 0.271 46 P C -0.430 176.922 177.300 0.086 0.000 1.233 46 P CA -0.177 63.019 63.100 0.160 0.000 0.789 46 P CB 0.378 32.121 31.700 0.072 0.000 0.951 47 I N 0.686 121.281 120.570 0.042 0.000 2.529 47 I HA 0.131 4.301 4.170 0.000 0.000 0.284 47 I C 0.839 176.901 176.117 -0.092 0.000 1.082 47 I CA 0.370 61.597 61.300 -0.121 0.000 1.406 47 I CB 0.256 38.117 38.000 -0.233 0.000 1.405 47 I HN 0.297 nan 8.210 nan 0.000 0.548 48 S N 6.939 122.570 115.700 -0.115 0.000 2.478 48 S HA 0.635 5.105 4.470 0.000 0.000 0.312 48 S C -0.697 173.774 174.600 -0.215 0.000 1.094 48 S CA -0.603 57.517 58.200 -0.134 0.000 1.081 48 S CB 1.333 64.477 63.200 -0.094 0.000 1.007 48 S HN 0.471 nan 8.310 nan 0.000 0.475 49 V N 2.445 122.180 119.914 -0.299 0.000 2.378 49 V HA 0.777 4.897 4.120 0.000 0.000 0.288 49 V C -0.292 175.480 176.094 -0.536 0.000 1.016 49 V CA -0.388 61.581 62.300 -0.551 0.000 0.840 49 V CB 1.176 32.500 31.823 -0.832 0.000 0.994 49 V HN 0.750 nan 8.190 nan 0.000 0.431 50 S N 5.328 120.786 115.700 -0.404 0.000 2.667 50 S HA 0.642 5.112 4.470 0.000 0.000 0.304 50 S C -1.191 173.374 174.600 -0.059 0.000 1.135 50 S CA -0.290 57.777 58.200 -0.222 0.000 1.125 50 S CB 0.257 63.397 63.200 -0.099 0.000 0.996 50 S HN 0.705 nan 8.310 nan 0.000 0.474 51 Y N 2.873 123.166 120.300 -0.011 0.000 2.385 51 Y HA 0.330 4.880 4.550 0.000 0.000 0.341 51 Y C 0.759 176.684 175.900 0.042 0.000 0.965 51 Y CA -1.888 56.215 58.100 0.005 0.000 1.180 51 Y CB 0.228 38.676 38.460 -0.021 0.000 1.139 51 Y HN 0.472 nan 8.280 nan 0.000 0.502 52 N N 6.509 125.344 118.700 0.226 0.000 2.414 52 N HA -0.017 4.724 4.740 0.000 0.000 0.268 52 N C -1.720 173.923 175.510 0.222 0.000 1.286 52 N CA -0.902 52.254 53.050 0.178 0.000 0.896 52 N CB 1.009 39.584 38.487 0.146 0.000 1.093 52 N HN 0.327 nan 8.380 nan 0.000 0.480 53 P HA -0.033 nan 4.420 nan 0.000 0.239 53 P C 0.422 177.846 177.300 0.206 0.000 1.184 53 P CA 0.476 63.705 63.100 0.215 0.000 0.760 53 P CB 0.184 31.965 31.700 0.135 0.000 0.884 54 A N 0.297 123.217 122.820 0.167 0.000 2.169 54 A HA -0.016 4.304 4.320 0.000 0.000 0.212 54 A C 2.043 179.722 177.584 0.158 0.000 1.153 54 A CA 1.439 53.557 52.037 0.136 0.000 0.756 54 A CB -1.353 17.707 19.000 0.100 0.000 0.813 54 A HN 0.334 nan 8.150 nan 0.000 0.471 55 T N -2.326 112.369 114.554 0.234 0.000 3.088 55 T HA 0.406 4.756 4.350 0.000 0.000 0.259 55 T C 0.932 175.770 174.700 0.230 0.000 1.122 55 T CA 0.456 62.721 62.100 0.276 0.000 1.095 55 T CB -0.579 68.506 68.868 0.361 0.000 0.930 55 T HN 0.624 nan 8.240 nan 0.000 0.508 56 A N 1.225 124.135 122.820 0.150 0.000 2.567 56 A HA 0.324 4.644 4.320 0.000 0.000 0.240 56 A C 1.317 178.803 177.584 -0.162 0.000 1.053 56 A CA 0.070 51.940 52.037 -0.278 0.000 0.755 56 A CB 0.165 19.202 19.000 0.063 0.000 0.978 56 A HN 0.487 nan 8.150 nan 0.000 0.507 57 K N 0.759 120.995 120.400 -0.273 0.000 2.418 57 K HA 0.223 4.543 4.320 0.000 0.000 0.208 57 K C 0.114 176.698 176.600 -0.027 0.000 1.261 57 K CA 0.691 56.925 56.287 -0.088 0.000 0.874 57 K CB 0.490 32.962 32.500 -0.047 0.000 1.451 57 K HN 0.849 nan 8.250 nan 0.000 0.466 58 E N 0.489 120.657 120.200 -0.054 0.000 2.378 58 E HA 0.255 4.605 4.350 0.000 0.000 0.283 58 E C -1.964 174.604 176.600 -0.053 0.000 0.979 58 E CA -0.444 55.957 56.400 0.002 0.000 0.795 58 E CB 1.929 31.630 29.700 0.001 0.000 1.221 58 E HN 0.206 nan 8.360 nan 0.000 0.428 59 I N 5.096 125.664 120.570 -0.003 0.000 2.460 59 I HA 0.572 4.743 4.170 0.000 0.000 0.298 59 I C -1.217 174.906 176.117 0.010 0.000 0.989 59 I CA -0.725 60.541 61.300 -0.055 0.000 1.173 59 I CB 0.793 38.756 38.000 -0.061 0.000 1.338 59 I HN 0.517 nan 8.210 nan 0.000 0.456 60 I N 6.232 126.819 120.570 0.030 0.000 2.656 60 I HA 0.278 4.448 4.170 0.000 0.000 0.292 60 I C -0.783 175.339 176.117 0.008 0.000 1.144 60 I CA -0.858 60.447 61.300 0.009 0.000 1.038 60 I CB 1.965 39.956 38.000 -0.014 0.000 1.244 60 I HN 0.513 nan 8.210 nan 0.000 0.420 61 N N 4.779 123.470 118.700 -0.015 0.000 2.430 61 N HA 0.170 4.910 4.740 0.000 0.000 0.265 61 N C 0.144 175.570 175.510 -0.139 0.000 1.100 61 N CA -0.208 52.821 53.050 -0.034 0.000 0.961 61 N CB 1.721 40.196 38.487 -0.020 0.000 1.075 61 N HN 0.522 nan 8.380 nan 0.000 0.478 62 V N 1.625 121.366 119.914 -0.288 0.000 3.177 62 V HA 0.444 4.564 4.120 0.000 0.000 0.342 62 V C 1.390 177.304 176.094 -0.301 0.000 1.379 62 V CA 0.272 62.350 62.300 -0.370 0.000 1.191 62 V CB -0.359 31.050 31.823 -0.691 0.000 1.167 62 V HN 0.759 nan 8.190 nan 0.000 0.471 63 G N 2.188 110.870 108.800 -0.196 0.000 2.708 63 G HA2 -0.406 3.554 3.960 0.000 0.000 0.229 63 G HA3 -0.406 3.554 3.960 0.000 0.000 0.229 63 G C 1.076 175.916 174.900 -0.101 0.000 1.236 63 G CA 1.025 46.054 45.100 -0.119 0.000 0.749 63 G HN 0.992 nan 8.290 nan 0.000 0.515 64 H N -0.089 118.858 119.070 -0.205 0.000 2.648 64 H HA 0.632 5.188 4.556 0.000 0.000 0.265 64 H C 1.050 176.258 175.328 -0.200 0.000 0.961 64 H CA 1.453 57.399 56.048 -0.170 0.000 1.185 64 H CB 0.475 30.126 29.762 -0.185 0.000 1.449 64 H HN 0.656 nan 8.280 nan 0.000 0.523 65 S N -0.276 115.092 115.700 -0.554 0.000 2.755 65 S HA 0.510 4.980 4.470 0.000 0.000 0.286 65 S C -1.926 172.575 174.600 -0.164 0.000 1.207 65 S CA -0.652 57.325 58.200 -0.372 0.000 0.892 65 S CB 0.758 63.601 63.200 -0.594 0.000 1.240 65 S HN 0.292 nan 8.310 nan 0.000 0.525 66 F N 0.216 120.088 119.950 -0.130 0.000 2.588 66 F HA 0.771 5.298 4.527 0.000 0.000 0.314 66 F C -0.756 175.034 175.800 -0.017 0.000 1.069 66 F CA -0.759 57.150 58.000 -0.151 0.000 0.931 66 F CB 0.858 39.846 39.000 -0.020 0.000 1.260 66 F HN 0.603 nan 8.300 nan 0.000 0.465 67 H N 0.624 119.607 119.070 -0.146 0.000 2.572 67 H HA 0.668 5.225 4.556 0.000 0.000 0.359 67 H C -1.241 173.923 175.328 -0.273 0.000 1.134 67 H CA -1.436 54.458 56.048 -0.257 0.000 1.187 67 H CB 2.510 32.193 29.762 -0.133 0.000 1.597 67 H HN 0.572 nan 8.280 nan 0.000 0.524 68 V N 4.030 123.673 119.914 -0.451 0.000 2.318 68 V HA 0.091 4.211 4.120 0.000 0.000 0.271 68 V C -0.072 175.791 176.094 -0.385 0.000 1.030 68 V CA -0.788 61.107 62.300 -0.674 0.000 0.844 68 V CB 0.426 31.383 31.823 -1.443 0.000 1.015 68 V HN 0.711 nan 8.190 nan 0.000 0.460 69 N N 3.778 122.345 118.700 -0.221 0.000 2.498 69 N HA 0.593 5.334 4.740 0.000 0.000 0.287 69 N C -0.803 174.623 175.510 -0.139 0.000 1.097 69 N CA -0.227 52.819 53.050 -0.005 0.000 0.973 69 N CB 1.573 40.100 38.487 0.068 0.000 1.153 69 N HN 0.360 nan 8.380 nan 0.000 0.472 70 F N 0.039 120.019 119.950 0.049 0.000 2.507 70 F HA 0.312 4.839 4.527 0.000 0.000 0.327 70 F C 0.944 176.822 175.800 0.131 0.000 1.068 70 F CA -0.959 57.096 58.000 0.091 0.000 0.965 70 F CB 0.862 39.896 39.000 0.056 0.000 1.192 70 F HN 0.239 nan 8.300 nan 0.000 0.476 71 E N 1.462 121.817 120.200 0.257 0.000 2.351 71 E HA 0.066 4.417 4.350 0.000 0.000 0.266 71 E C -0.430 176.320 176.600 0.249 0.000 1.031 71 E CA 0.167 56.691 56.400 0.207 0.000 0.911 71 E CB 0.377 30.166 29.700 0.149 0.000 0.986 71 E HN 0.490 nan 8.360 nan 0.000 0.446 72 D N 2.105 122.661 120.400 0.259 0.000 2.571 72 D HA -0.052 4.588 4.640 0.000 0.000 0.239 72 D C 0.258 176.729 176.300 0.284 0.000 1.267 72 D CA -0.219 53.968 54.000 0.311 0.000 0.823 72 D CB -0.230 40.884 40.800 0.525 0.000 1.056 72 D HN 0.323 nan 8.370 nan 0.000 0.494 73 N N 0.106 118.922 118.700 0.193 0.000 2.550 73 N HA -0.028 4.713 4.740 0.000 0.000 0.186 73 N C -0.450 175.123 175.510 0.106 0.000 1.110 73 N CA 0.450 53.591 53.050 0.152 0.000 0.912 73 N CB 0.065 38.618 38.487 0.110 0.000 0.968 73 N HN 0.064 nan 8.380 nan 0.000 0.448 74 D N -1.260 119.190 120.400 0.084 0.000 2.531 74 D HA 0.296 4.936 4.640 0.000 0.000 0.244 74 D C -0.543 175.747 176.300 -0.016 0.000 1.090 74 D CA -0.673 53.347 54.000 0.034 0.000 0.989 74 D CB 0.686 41.517 40.800 0.051 0.000 1.433 74 D HN -0.157 nan 8.370 nan 0.000 0.492 75 N N -0.015 118.661 118.700 -0.041 0.000 2.389 75 N HA 0.116 4.856 4.740 0.000 0.000 0.237 75 N C 1.015 176.525 175.510 0.001 0.000 1.148 75 N CA -0.015 53.003 53.050 -0.054 0.000 0.854 75 N CB 0.208 38.645 38.487 -0.083 0.000 1.115 75 N HN 0.177 nan 8.380 nan 0.000 0.492 76 R N -0.471 120.050 120.500 0.035 0.000 2.139 76 R HA 0.016 4.356 4.340 0.000 0.000 0.243 76 R C -0.170 176.186 176.300 0.094 0.000 1.145 76 R CA 0.921 57.059 56.100 0.063 0.000 0.976 76 R CB 0.064 30.416 30.300 0.086 0.000 0.866 76 R HN 0.004 nan 8.270 nan 0.000 0.449 77 S N 0.411 116.178 115.700 0.112 0.000 2.733 77 S HA 0.343 4.813 4.470 0.000 0.000 0.307 77 S C -0.610 174.105 174.600 0.191 0.000 1.127 77 S CA -0.807 57.513 58.200 0.200 0.000 1.097 77 S CB 1.739 65.036 63.200 0.162 0.000 1.003 77 S HN 0.156 nan 8.310 nan 0.000 0.477 78 V N 1.703 121.733 119.914 0.193 0.000 3.001 78 V HA 0.834 4.955 4.120 0.000 0.000 0.314 78 V C -0.991 175.147 176.094 0.073 0.000 1.099 78 V CA -1.168 61.202 62.300 0.117 0.000 0.989 78 V CB 1.774 33.592 31.823 -0.009 0.000 1.040 78 V HN 0.575 nan 8.190 nan 0.000 0.434 79 L N 3.450 124.635 121.223 -0.064 0.000 2.317 79 L HA 0.872 5.212 4.340 0.000 0.000 0.281 79 L C -0.256 176.506 176.870 -0.181 0.000 1.024 79 L CA -0.031 54.640 54.840 -0.283 0.000 0.810 79 L CB 1.194 42.772 42.059 -0.801 0.000 1.240 79 L HN 1.107 nan 8.230 nan 0.000 0.427 80 K N 3.221 123.548 120.400 -0.123 0.000 2.495 80 K HA 0.988 5.308 4.320 0.000 0.000 0.268 80 K C -0.104 176.507 176.600 0.018 0.000 1.008 80 K CA -0.374 55.901 56.287 -0.019 0.000 0.882 80 K CB 1.386 33.867 32.500 -0.031 0.000 1.443 80 K HN 1.020 nan 8.250 nan 0.000 0.447 81 G N -0.066 108.780 108.800 0.076 0.000 2.527 81 G HA2 0.178 4.139 3.960 0.000 0.000 0.227 81 G HA3 0.178 4.139 3.960 0.000 0.000 0.227 81 G C 0.620 175.514 174.900 -0.010 0.000 1.291 81 G CA 0.149 45.267 45.100 0.030 0.000 0.904 81 G HN 1.811 nan 8.290 nan 0.000 0.577 82 G N -0.129 108.637 108.800 -0.057 0.000 2.672 82 G HA2 -0.110 3.850 3.960 0.000 0.000 0.324 82 G HA3 -0.110 3.850 3.960 0.000 0.000 0.324 82 G C -0.308 174.496 174.900 -0.160 0.000 1.286 82 G CA 2.016 47.050 45.100 -0.110 0.000 1.004 82 G HN 1.541 nan 8.290 nan 0.000 0.548 83 P HA 0.268 nan 4.420 nan 0.000 0.249 83 P C -0.033 176.962 177.300 -0.509 0.000 1.229 83 P CA 0.361 63.186 63.100 -0.460 0.000 0.788 83 P CB -0.048 31.326 31.700 -0.543 0.000 1.072 84 F N 0.780 120.693 119.950 -0.062 0.000 2.397 84 F HA 0.293 4.820 4.527 0.000 0.000 0.331 84 F C 1.945 177.751 175.800 0.010 0.000 1.090 84 F CA -0.679 57.310 58.000 -0.018 0.000 1.065 84 F CB 0.921 39.901 39.000 -0.033 0.000 1.184 84 F HN -0.221 nan 8.300 nan 0.000 0.499 85 S N -1.459 114.376 115.700 0.226 0.000 2.497 85 S HA 0.153 4.623 4.470 0.000 0.000 0.218 85 S C -0.018 174.645 174.600 0.106 0.000 1.023 85 S CA -0.056 58.216 58.200 0.120 0.000 0.913 85 S CB -0.088 63.153 63.200 0.068 0.000 0.800 85 S HN 0.504 nan 8.310 nan 0.000 0.505 86 D N 2.532 123.024 120.400 0.154 0.000 2.198 86 D HA 0.516 5.156 4.640 0.000 0.000 0.247 86 D C -0.384 175.947 176.300 0.052 0.000 1.010 86 D CA -0.196 53.820 54.000 0.026 0.000 0.880 86 D CB 2.034 42.782 40.800 -0.086 0.000 1.209 86 D HN 0.379 nan 8.370 nan 0.000 0.451 87 S N 0.770 116.427 115.700 -0.070 0.000 2.601 87 S HA 0.437 4.907 4.470 0.000 0.000 0.271 87 S C -0.603 173.837 174.600 -0.266 0.000 1.305 87 S CA -0.546 57.612 58.200 -0.069 0.000 1.022 87 S CB 0.589 63.744 63.200 -0.075 0.000 0.940 87 S HN 0.272 nan 8.310 nan 0.000 0.525 88 Y N 0.245 120.337 120.300 -0.348 0.000 2.393 88 Y HA 0.501 5.052 4.550 0.000 0.000 0.341 88 Y C 0.559 176.314 175.900 -0.242 0.000 0.988 88 Y CA -1.056 56.834 58.100 -0.351 0.000 1.078 88 Y CB 1.417 39.617 38.460 -0.434 0.000 1.203 88 Y HN 0.667 nan 8.280 nan 0.000 0.453 89 R N 3.322 123.646 120.500 -0.294 0.000 2.265 89 R HA 0.404 4.744 4.340 0.000 0.000 0.314 89 R C -0.854 175.443 176.300 -0.006 0.000 1.053 89 R CA -0.859 55.087 56.100 -0.257 0.000 0.931 89 R CB 0.526 30.416 30.300 -0.683 0.000 1.024 89 R HN 0.754 nan 8.270 nan 0.000 0.457 90 L N 6.021 127.280 121.223 0.059 0.000 2.490 90 L HA 0.103 4.443 4.340 0.000 0.000 0.274 90 L C -0.162 176.692 176.870 -0.026 0.000 1.201 90 L CA 0.781 55.462 54.840 -0.265 0.000 0.869 90 L CB 0.440 42.124 42.059 -0.624 0.000 1.123 90 L HN 0.834 nan 8.230 nan 0.000 0.484 91 F N 1.338 121.189 119.950 -0.165 0.000 2.925 91 F HA 0.465 4.992 4.527 0.000 0.000 0.359 91 F C 0.005 175.888 175.800 0.138 0.000 1.038 91 F CA -0.249 57.812 58.000 0.101 0.000 1.130 91 F CB -0.281 38.869 39.000 0.251 0.000 1.093 91 F HN 0.539 nan 8.300 nan 0.000 0.561 92 Q N 1.053 120.474 119.800 -0.632 0.000 2.666 92 Q HA 0.445 4.785 4.340 0.000 0.000 0.276 92 Q C -2.067 173.649 176.000 -0.473 0.000 0.952 92 Q CA -0.840 54.698 55.803 -0.443 0.000 0.850 92 Q CB 2.489 30.885 28.738 -0.569 0.000 1.512 92 Q HN 0.308 nan 8.270 nan 0.000 0.395 93 F N 1.116 120.883 119.950 -0.305 0.000 2.613 93 F HA 0.852 5.379 4.527 0.000 0.000 0.314 93 F C -0.909 174.639 175.800 -0.420 0.000 1.075 93 F CA -0.573 57.163 58.000 -0.439 0.000 0.945 93 F CB 1.734 40.516 39.000 -0.362 0.000 1.310 93 F HN 0.725 nan 8.300 nan 0.000 0.467 94 H N -0.431 118.459 119.070 -0.300 0.000 2.918 94 H HA 0.565 5.121 4.556 0.000 0.000 0.303 94 H C -2.296 172.614 175.328 -0.696 0.000 1.380 94 H CA -1.105 54.620 56.048 -0.537 0.000 1.134 94 H CB 1.650 31.184 29.762 -0.381 0.000 1.842 94 H HN 0.660 nan 8.280 nan 0.000 0.533 95 F N 0.083 119.964 119.950 -0.115 0.000 2.579 95 F HA 0.493 5.020 4.527 0.000 0.000 0.324 95 F C 0.286 175.951 175.800 -0.225 0.000 1.058 95 F CA -0.691 57.250 58.000 -0.097 0.000 0.944 95 F CB 1.847 40.716 39.000 -0.219 0.000 1.245 95 F HN 0.376 nan 8.300 nan 0.000 0.477 96 H N -0.075 119.106 119.070 0.184 0.000 2.622 96 H HA 0.402 4.958 4.556 0.000 0.000 0.363 96 H C -1.413 174.086 175.328 0.285 0.000 1.151 96 H CA -0.925 55.145 56.048 0.037 0.000 1.184 96 H CB 2.362 32.128 29.762 0.007 0.000 1.643 96 H HN 0.835 nan 8.280 nan 0.000 0.531 97 W N 0.881 122.297 121.300 0.194 0.000 3.047 97 W HA 0.696 5.356 4.660 0.000 0.000 0.341 97 W C -0.996 175.636 176.519 0.190 0.000 1.225 97 W CA -1.267 56.217 57.345 0.232 0.000 1.150 97 W CB 0.720 30.367 29.460 0.312 0.000 1.470 97 W HN 0.734 nan 8.180 nan 0.000 0.578 98 G N -0.358 108.730 108.800 0.479 0.000 2.714 98 G HA2 0.434 4.394 3.960 0.000 0.000 0.292 98 G HA3 0.434 4.394 3.960 0.000 0.000 0.292 98 G C 0.172 175.333 174.900 0.435 0.000 1.308 98 G CA -0.458 44.801 45.100 0.264 0.000 0.964 98 G HN 0.914 nan 8.290 nan 0.000 0.484 99 S N -1.405 114.521 115.700 0.376 0.000 2.453 99 S HA 0.051 4.522 4.470 0.000 0.000 0.231 99 S C 1.276 176.086 174.600 0.349 0.000 1.005 99 S CA 1.233 59.675 58.200 0.404 0.000 0.949 99 S CB -0.404 62.942 63.200 0.244 0.000 0.774 99 S HN 1.132 nan 8.310 nan 0.000 0.510 100 T N 0.304 115.078 114.554 0.367 0.000 2.912 100 T HA 0.406 4.756 4.350 0.000 0.000 0.288 100 T C 0.395 175.155 174.700 0.100 0.000 1.030 100 T CA -0.748 61.357 62.100 0.009 0.000 1.020 100 T CB 1.266 69.916 68.868 -0.364 0.000 1.056 100 T HN 0.388 nan 8.240 nan 0.000 0.480 101 N N 0.019 118.754 118.700 0.058 0.000 2.515 101 N HA -0.012 4.728 4.740 0.000 0.000 0.191 101 N C 0.930 176.489 175.510 0.081 0.000 1.182 101 N CA -0.074 53.039 53.050 0.104 0.000 0.879 101 N CB 0.141 38.677 38.487 0.082 0.000 0.984 101 N HN 0.628 nan 8.380 nan 0.000 0.453 102 E N 0.670 120.876 120.200 0.010 0.000 2.276 102 E HA -0.045 4.306 4.350 0.000 0.000 0.193 102 E C -0.187 176.470 176.600 0.096 0.000 0.983 102 E CA 0.550 56.947 56.400 -0.007 0.000 0.861 102 E CB 0.228 29.867 29.700 -0.102 0.000 0.817 102 E HN 0.630 nan 8.360 nan 0.000 0.485 103 H N -2.184 116.924 119.070 0.063 0.000 2.348 103 H HA 0.551 5.107 4.556 0.000 0.000 0.232 103 H C 0.481 175.874 175.328 0.109 0.000 1.419 103 H CA -0.826 55.260 56.048 0.063 0.000 1.416 103 H CB 0.287 30.063 29.762 0.024 0.000 1.510 103 H HN 0.061 nan 8.280 nan 0.000 0.507 104 G N 0.607 109.592 108.800 0.308 0.000 2.815 104 G HA2 0.063 4.024 3.960 0.000 0.000 0.215 104 G HA3 0.063 4.024 3.960 0.000 0.000 0.215 104 G C 0.330 175.387 174.900 0.262 0.000 1.054 104 G CA 0.271 45.548 45.100 0.295 0.000 0.832 104 G HN 0.627 nan 8.290 nan 0.000 0.557 105 S N -0.163 115.689 115.700 0.253 0.000 2.624 105 S HA 0.396 4.867 4.470 0.000 0.000 0.263 105 S C 0.654 175.335 174.600 0.135 0.000 1.287 105 S CA -0.198 58.145 58.200 0.238 0.000 0.990 105 S CB 1.989 65.366 63.200 0.295 0.000 0.950 105 S HN 0.239 nan 8.310 nan 0.000 0.561 106 E N 0.177 120.437 120.200 0.099 0.000 2.094 106 E HA 0.065 4.415 4.350 0.000 0.000 0.193 106 E C -0.188 176.340 176.600 -0.120 0.000 0.950 106 E CA 0.335 56.712 56.400 -0.039 0.000 0.842 106 E CB -0.208 29.421 29.700 -0.118 0.000 0.816 106 E HN 0.741 nan 8.360 nan 0.000 0.465 107 H N 0.831 119.878 119.070 -0.038 0.000 2.707 107 H HA 0.147 4.703 4.556 0.000 0.000 0.359 107 H C 0.035 175.362 175.328 -0.001 0.000 1.113 107 H CA 0.420 56.422 56.048 -0.076 0.000 1.422 107 H CB 0.885 30.586 29.762 -0.102 0.000 1.443 107 H HN 0.038 nan 8.280 nan 0.000 0.591 108 T N -0.819 113.771 114.554 0.059 0.000 2.916 108 T HA 0.654 5.004 4.350 0.000 0.000 0.292 108 T C -0.813 173.889 174.700 0.003 0.000 1.055 108 T CA -0.983 61.166 62.100 0.083 0.000 1.009 108 T CB 1.300 70.184 68.868 0.027 0.000 1.118 108 T HN 0.290 nan 8.240 nan 0.000 0.497 109 V N 2.267 122.212 119.914 0.053 0.000 2.483 109 V HA 0.340 4.460 4.120 0.000 0.000 0.297 109 V C -0.412 175.671 176.094 -0.019 0.000 1.027 109 V CA -0.703 61.555 62.300 -0.070 0.000 0.855 109 V CB 1.263 33.049 31.823 -0.061 0.000 0.995 109 V HN 1.129 nan 8.190 nan 0.000 0.424 110 D N 4.539 124.882 120.400 -0.094 0.000 2.713 110 D HA -0.233 4.407 4.640 0.000 0.000 0.231 110 D C 1.380 177.663 176.300 -0.028 0.000 1.173 110 D CA 1.750 55.715 54.000 -0.058 0.000 0.628 110 D CB -0.817 39.965 40.800 -0.030 0.000 1.033 110 D HN 1.386 nan 8.370 nan 0.000 0.419 111 G N -2.262 106.520 108.800 -0.030 0.000 2.253 111 G HA2 -0.360 3.600 3.960 0.000 0.000 0.251 111 G HA3 -0.360 3.600 3.960 0.000 0.000 0.251 111 G C 0.490 175.394 174.900 0.006 0.000 0.998 111 G CA 0.146 45.236 45.100 -0.018 0.000 0.621 111 G HN 0.566 nan 8.290 nan 0.000 0.524 112 V N 1.654 121.585 119.914 0.029 0.000 2.529 112 V HA 0.432 4.552 4.120 0.000 0.000 0.292 112 V C 0.690 176.818 176.094 0.057 0.000 1.028 112 V CA 0.742 63.043 62.300 0.001 0.000 1.074 112 V CB 1.411 33.219 31.823 -0.025 0.000 0.958 112 V HN 0.526 nan 8.190 nan 0.000 0.481 113 K N 5.466 125.864 120.400 -0.004 0.000 2.240 113 K HA 0.407 4.727 4.320 0.000 0.000 0.271 113 K C -0.903 175.702 176.600 0.009 0.000 1.018 113 K CA -0.291 56.046 56.287 0.084 0.000 0.874 113 K CB 0.558 33.103 32.500 0.075 0.000 1.098 113 K HN 0.462 nan 8.250 nan 0.000 0.458 114 Y N 1.309 121.675 120.300 0.111 0.000 2.356 114 Y HA 0.143 4.693 4.550 0.000 0.000 0.341 114 Y C 1.754 177.751 175.900 0.162 0.000 1.343 114 Y CA -0.054 58.126 58.100 0.132 0.000 1.570 114 Y CB 0.963 39.512 38.460 0.149 0.000 1.558 114 Y HN 0.716 nan 8.280 nan 0.000 0.557 115 S N -0.419 115.478 115.700 0.330 0.000 2.425 115 S HA 0.336 4.806 4.470 0.000 0.000 0.225 115 S C 0.251 175.063 174.600 0.354 0.000 1.024 115 S CA 0.774 59.145 58.200 0.285 0.000 0.951 115 S CB -0.077 63.265 63.200 0.237 0.000 0.796 115 S HN 0.667 nan 8.310 nan 0.000 0.498 116 A N 0.338 123.390 122.820 0.387 0.000 2.493 116 A HA 0.760 5.080 4.320 0.000 0.000 0.300 116 A C -1.633 176.184 177.584 0.389 0.000 1.152 116 A CA -0.680 51.621 52.037 0.440 0.000 0.643 116 A CB 1.111 20.442 19.000 0.551 0.000 1.316 116 A HN 0.131 nan 8.150 nan 0.000 0.469 117 E N -0.572 119.864 120.200 0.393 0.000 2.321 117 E HA 0.515 4.865 4.350 0.000 0.000 0.278 117 E C -2.021 174.718 176.600 0.232 0.000 0.902 117 E CA -0.600 55.968 56.400 0.281 0.000 0.758 117 E CB 1.927 31.743 29.700 0.195 0.000 1.213 117 E HN 0.871 nan 8.360 nan 0.000 0.426 118 L N 4.216 125.549 121.223 0.184 0.000 2.295 118 L HA 0.470 4.810 4.340 0.000 0.000 0.285 118 L C -1.488 175.375 176.870 -0.011 0.000 1.035 118 L CA -0.061 54.745 54.840 -0.057 0.000 0.806 118 L CB 1.030 43.084 42.059 -0.009 0.000 1.214 118 L HN 0.628 nan 8.230 nan 0.000 0.426 119 H N 4.061 123.006 119.070 -0.208 0.000 2.511 119 H HA 0.566 5.122 4.556 0.000 0.000 0.328 119 H C -0.978 174.112 175.328 -0.396 0.000 1.044 119 H CA -1.200 54.703 56.048 -0.241 0.000 1.212 119 H CB 1.656 31.243 29.762 -0.291 0.000 1.428 119 H HN 0.466 nan 8.280 nan 0.000 0.483 120 V N 2.834 122.676 119.914 -0.120 0.000 2.347 120 V HA 0.541 4.661 4.120 0.000 0.000 0.280 120 V C 0.075 175.951 176.094 -0.365 0.000 1.021 120 V CA -0.698 61.457 62.300 -0.241 0.000 0.847 120 V CB 1.006 32.762 31.823 -0.112 0.000 0.990 120 V HN 0.857 nan 8.190 nan 0.000 0.444 121 A N 4.204 126.616 122.820 -0.680 0.000 2.331 121 A HA 0.894 5.214 4.320 0.000 0.000 0.320 121 A C -0.900 176.188 177.584 -0.827 0.000 1.138 121 A CA -0.499 51.131 52.037 -0.678 0.000 0.790 121 A CB 0.717 19.270 19.000 -0.745 0.000 1.206 121 A HN 0.976 nan 8.150 nan 0.000 0.470 122 H N 1.131 120.195 119.070 -0.010 0.000 2.768 122 H HA 0.660 5.216 4.556 0.000 0.000 0.371 122 H C -0.708 174.924 175.328 0.507 0.000 1.151 122 H CA -0.581 55.609 56.048 0.237 0.000 1.165 122 H CB 1.282 31.064 29.762 0.032 0.000 1.722 122 H HN 0.873 nan 8.280 nan 0.000 0.543 123 W N 1.080 122.625 121.300 0.410 0.000 2.719 123 W HA 0.443 5.103 4.660 0.000 0.000 0.352 123 W C -0.759 175.716 176.519 -0.074 0.000 1.085 123 W CA -0.936 56.508 57.345 0.164 0.000 1.187 123 W CB 0.991 30.403 29.460 -0.080 0.000 1.417 123 W HN 0.446 nan 8.180 nan 0.000 0.557 124 N N 2.048 120.769 118.700 0.035 0.000 2.421 124 N HA -0.008 4.732 4.740 0.000 0.000 0.260 124 N C 0.697 176.049 175.510 -0.264 0.000 1.173 124 N CA 0.353 53.102 53.050 -0.502 0.000 0.960 124 N CB 0.507 38.837 38.487 -0.262 0.000 1.273 124 N HN 0.443 nan 8.380 nan 0.000 0.497 125 S N 1.481 116.783 115.700 -0.664 0.000 2.679 125 S HA 0.255 4.725 4.470 0.000 0.000 0.233 125 S C 1.222 175.629 174.600 -0.322 0.000 0.951 125 S CA -0.048 57.816 58.200 -0.560 0.000 0.973 125 S CB 0.352 63.015 63.200 -0.894 0.000 0.778 125 S HN 0.431 nan 8.310 nan 0.000 0.477 126 A N 2.088 124.692 122.820 -0.359 0.000 1.909 126 A HA 0.386 4.706 4.320 0.000 0.000 0.209 126 A C 2.052 179.458 177.584 -0.297 0.000 1.247 126 A CA 0.391 52.257 52.037 -0.285 0.000 0.660 126 A CB -0.343 18.485 19.000 -0.286 0.000 0.910 126 A HN 0.385 nan 8.150 nan 0.000 0.465 127 K N -1.366 118.744 120.400 -0.484 0.000 2.296 127 K HA 0.160 4.480 4.320 0.000 0.000 0.200 127 K C -0.725 175.413 176.600 -0.769 0.000 1.048 127 K CA 0.645 56.453 56.287 -0.799 0.000 0.966 127 K CB -0.144 31.498 32.500 -1.430 0.000 0.754 127 K HN 0.564 nan 8.250 nan 0.000 0.466 128 Y N -2.529 117.789 120.300 0.030 0.000 2.677 128 Y HA 0.233 4.783 4.550 0.000 0.000 0.334 128 Y C 1.210 177.247 175.900 0.229 0.000 1.154 128 Y CA -1.136 57.030 58.100 0.110 0.000 1.070 128 Y CB 1.453 39.994 38.460 0.135 0.000 1.294 128 Y HN -0.156 nan 8.280 nan 0.000 0.475 129 S N -1.334 114.600 115.700 0.391 0.000 2.613 129 S HA 0.281 4.751 4.470 0.000 0.000 0.235 129 S C 0.288 174.994 174.600 0.176 0.000 1.073 129 S CA 0.425 58.788 58.200 0.271 0.000 0.899 129 S CB 0.147 63.417 63.200 0.116 0.000 0.818 129 S HN 0.615 nan 8.310 nan 0.000 0.484 130 S N 0.451 116.008 115.700 -0.237 0.000 2.661 130 S HA 0.654 5.124 4.470 0.000 0.000 0.285 130 S C 0.404 174.023 174.600 -1.634 0.000 1.138 130 S CA -0.733 56.919 58.200 -0.914 0.000 0.855 130 S CB 1.372 64.289 63.200 -0.473 0.000 1.136 130 S HN 0.095 nan 8.310 nan 0.000 0.484 131 L N 1.955 121.991 121.223 -1.978 0.000 1.970 131 L HA 0.111 4.451 4.340 0.000 0.000 0.212 131 L C 2.737 179.109 176.870 -0.829 0.000 1.071 131 L CA 2.879 56.758 54.840 -1.601 0.000 0.751 131 L CB -1.657 39.595 42.059 -1.345 0.000 0.889 131 L HN 1.001 nan 8.230 nan 0.000 0.432 132 A N -0.619 121.842 122.820 -0.599 0.000 1.927 132 A HA -0.360 3.960 4.320 0.000 0.000 0.220 132 A C 2.324 179.685 177.584 -0.371 0.000 1.185 132 A CA 2.337 54.149 52.037 -0.374 0.000 0.639 132 A CB -0.928 17.911 19.000 -0.269 0.000 0.820 132 A HN 0.735 nan 8.150 nan 0.000 0.451 133 E N -0.361 119.584 120.200 -0.424 0.000 2.028 133 E HA -0.031 4.320 4.350 0.000 0.000 0.191 133 E C 2.141 178.387 176.600 -0.589 0.000 0.988 133 E CA 1.148 57.293 56.400 -0.424 0.000 0.799 133 E CB -0.380 29.122 29.700 -0.329 0.000 0.755 133 E HN 0.484 nan 8.360 nan 0.000 0.447 134 A N 1.612 124.079 122.820 -0.590 0.000 1.883 134 A HA -0.138 4.182 4.320 0.000 0.000 0.217 134 A C 2.551 179.902 177.584 -0.388 0.000 1.186 134 A CA 2.136 53.875 52.037 -0.496 0.000 0.624 134 A CB -1.216 17.763 19.000 -0.035 0.000 0.822 134 A HN 0.481 nan 8.150 nan 0.000 0.444 135 A N 0.124 122.730 122.820 -0.357 0.000 2.054 135 A HA -0.196 4.124 4.320 0.000 0.000 0.223 135 A C 2.233 179.566 177.584 -0.418 0.000 1.169 135 A CA 2.576 54.462 52.037 -0.251 0.000 0.655 135 A CB -0.878 18.033 19.000 -0.148 0.000 0.812 135 A HN 1.154 nan 8.150 nan 0.000 0.462 136 S N -1.811 113.507 115.700 -0.636 0.000 2.540 136 S HA 0.227 4.697 4.470 0.000 0.000 0.218 136 S C 0.278 174.612 174.600 -0.444 0.000 0.977 136 S CA -0.431 57.240 58.200 -0.883 0.000 0.918 136 S CB 0.290 62.907 63.200 -0.971 0.000 0.806 136 S HN 0.331 nan 8.310 nan 0.000 0.496 137 K N 1.710 121.923 120.400 -0.312 0.000 2.240 137 K HA 0.619 4.940 4.320 0.000 0.000 0.271 137 K C 1.168 177.758 176.600 -0.017 0.000 1.018 137 K CA 0.033 56.225 56.287 -0.158 0.000 0.874 137 K CB 1.290 33.660 32.500 -0.216 0.000 1.098 137 K HN 0.085 nan 8.250 nan 0.000 0.458 138 A N 2.969 125.800 122.820 0.020 0.000 1.984 138 A HA -0.264 4.056 4.320 0.000 0.000 0.224 138 A C 1.096 178.742 177.584 0.105 0.000 1.256 138 A CA 2.628 54.702 52.037 0.060 0.000 0.679 138 A CB -0.514 18.526 19.000 0.066 0.000 0.829 138 A HN 0.816 nan 8.150 nan 0.000 0.483 139 D N -1.766 118.731 120.400 0.163 0.000 2.463 139 D HA 0.294 4.935 4.640 0.000 0.000 0.224 139 D C 1.220 177.723 176.300 0.338 0.000 1.174 139 D CA 0.624 54.769 54.000 0.242 0.000 0.829 139 D CB -0.779 40.156 40.800 0.226 0.000 0.993 139 D HN 0.282 nan 8.370 nan 0.000 0.497 140 G N 0.385 109.339 108.800 0.256 0.000 2.394 140 G HA2 0.093 4.053 3.960 0.000 0.000 0.214 140 G HA3 0.093 4.053 3.960 0.000 0.000 0.214 140 G C 0.684 175.768 174.900 0.306 0.000 1.176 140 G CA 0.276 45.524 45.100 0.247 0.000 0.786 140 G HN 0.288 nan 8.290 nan 0.000 0.533 141 L N -0.074 121.283 121.223 0.224 0.000 2.333 141 L HA 0.765 5.105 4.340 0.000 0.000 0.269 141 L C -0.408 176.479 176.870 0.028 0.000 1.010 141 L CA -1.087 53.872 54.840 0.199 0.000 0.818 141 L CB 2.395 44.505 42.059 0.086 0.000 1.306 141 L HN 0.086 nan 8.230 nan 0.000 0.430 142 A N 1.875 124.652 122.820 -0.072 0.000 2.381 142 A HA 0.782 5.102 4.320 0.000 0.000 0.299 142 A C -1.206 176.250 177.584 -0.213 0.000 1.049 142 A CA -0.455 51.388 52.037 -0.323 0.000 0.715 142 A CB 1.646 20.082 19.000 -0.940 0.000 1.222 142 A HN 0.356 nan 8.150 nan 0.000 0.428 143 V N 3.966 123.633 119.914 -0.411 0.000 2.483 143 V HA 0.364 4.484 4.120 0.000 0.000 0.297 143 V C -0.180 175.785 176.094 -0.214 0.000 1.027 143 V CA -0.312 61.725 62.300 -0.438 0.000 0.855 143 V CB 1.513 32.742 31.823 -0.989 0.000 0.995 143 V HN 0.804 nan 8.190 nan 0.000 0.424 144 I N 3.986 124.545 120.570 -0.019 0.000 2.471 144 I HA 0.459 4.629 4.170 0.000 0.000 0.286 144 I C 1.024 177.263 176.117 0.204 0.000 1.079 144 I CA 0.439 61.786 61.300 0.079 0.000 1.398 144 I CB 1.013 39.065 38.000 0.087 0.000 1.403 144 I HN 0.752 nan 8.210 nan 0.000 0.530 145 G N 5.760 114.743 108.800 0.305 0.000 2.416 145 G HA2 0.598 4.558 3.960 0.000 0.000 0.324 145 G HA3 0.598 4.558 3.960 0.000 0.000 0.324 145 G C -0.995 174.050 174.900 0.241 0.000 1.194 145 G CA -0.300 45.040 45.100 0.399 0.000 0.922 145 G HN 0.366 nan 8.290 nan 0.000 0.467 146 V N 3.462 123.513 119.914 0.228 0.000 2.483 146 V HA 0.366 4.486 4.120 0.000 0.000 0.297 146 V C 0.054 176.238 176.094 0.151 0.000 1.027 146 V CA -0.674 61.719 62.300 0.156 0.000 0.855 146 V CB 1.541 33.445 31.823 0.134 0.000 0.995 146 V HN 0.647 nan 8.190 nan 0.000 0.424 147 L N 5.597 126.858 121.223 0.063 0.000 2.349 147 L HA 0.511 4.851 4.340 0.000 0.000 0.275 147 L C -0.041 176.870 176.870 0.068 0.000 1.115 147 L CA 0.152 54.981 54.840 -0.018 0.000 0.820 147 L CB 0.808 42.609 42.059 -0.431 0.000 1.135 147 L HN 0.524 nan 8.230 nan 0.000 0.445 148 M N 4.631 124.363 119.600 0.220 0.000 2.181 148 M HA 0.379 4.859 4.480 0.000 0.000 0.323 148 M C -0.528 175.981 176.300 0.349 0.000 1.004 148 M CA -0.349 55.119 55.300 0.280 0.000 0.941 148 M CB 1.796 34.592 32.600 0.326 0.000 1.579 148 M HN 0.388 nan 8.290 nan 0.000 0.427 149 K N 3.186 123.777 120.400 0.320 0.000 2.235 149 K HA 0.447 4.767 4.320 0.000 0.000 0.266 149 K C -0.999 175.712 176.600 0.186 0.000 0.980 149 K CA -0.560 55.922 56.287 0.324 0.000 0.849 149 K CB 1.859 34.603 32.500 0.405 0.000 1.098 149 K HN 0.607 nan 8.250 nan 0.000 0.445 150 V N 4.854 124.854 119.914 0.143 0.000 2.540 150 V HA 0.321 4.442 4.120 0.000 0.000 0.297 150 V C 0.467 176.599 176.094 0.064 0.000 1.024 150 V CA 1.729 64.082 62.300 0.089 0.000 1.105 150 V CB 0.283 32.147 31.823 0.069 0.000 0.938 150 V HN 1.090 nan 8.190 nan 0.000 0.482 151 G N 5.953 114.784 108.800 0.051 0.000 3.074 151 G HA2 0.212 4.173 3.960 0.000 0.000 0.127 151 G HA3 0.212 4.173 3.960 0.000 0.000 0.127 151 G C -0.444 174.472 174.900 0.026 0.000 1.216 151 G CA -0.467 44.656 45.100 0.038 0.000 1.390 151 G HN 0.544 nan 8.290 nan 0.000 0.676 152 E N 0.929 121.147 120.200 0.030 0.000 2.349 152 E HA 0.533 4.883 4.350 0.000 0.000 0.265 152 E C 0.446 177.055 176.600 0.015 0.000 1.064 152 E CA -0.132 56.280 56.400 0.019 0.000 0.886 152 E CB 1.618 31.332 29.700 0.022 0.000 1.036 152 E HN 0.673 nan 8.360 nan 0.000 0.413 153 A N 2.829 125.649 122.820 0.000 0.000 2.565 153 A HA -0.073 4.247 4.320 0.000 0.000 0.237 153 A C 0.475 178.067 177.584 0.012 0.000 1.053 153 A CA -0.014 52.017 52.037 -0.009 0.000 0.755 153 A CB -0.167 18.820 19.000 -0.022 0.000 0.980 153 A HN 0.468 nan 8.150 nan 0.000 0.506 154 N N 3.415 122.125 118.700 0.016 0.000 2.462 154 N HA 0.233 4.973 4.740 0.000 0.000 0.242 154 N C -1.639 173.901 175.510 0.050 0.000 1.010 154 N CA -2.124 50.953 53.050 0.046 0.000 0.939 154 N CB 1.281 39.809 38.487 0.070 0.000 1.127 154 N HN 0.344 nan 8.380 nan 0.000 0.509 155 P HA -0.105 nan 4.420 nan 0.000 0.222 155 P C 0.588 177.945 177.300 0.096 0.000 1.147 155 P CA 0.904 64.039 63.100 0.059 0.000 0.790 155 P CB 0.513 32.244 31.700 0.052 0.000 0.780 156 K N -0.295 120.176 120.400 0.119 0.000 2.442 156 K HA 0.029 4.349 4.320 0.000 0.000 0.198 156 K C 2.108 178.856 176.600 0.247 0.000 1.042 156 K CA 0.582 56.975 56.287 0.177 0.000 0.958 156 K CB -0.379 32.216 32.500 0.158 0.000 0.766 156 K HN 0.323 nan 8.250 nan 0.000 0.474 157 L N 0.676 122.008 121.223 0.183 0.000 2.209 157 L HA -0.105 4.235 4.340 0.000 0.000 0.207 157 L C 2.636 179.595 176.870 0.148 0.000 1.094 157 L CA 0.559 55.506 54.840 0.179 0.000 0.790 157 L CB -0.328 41.769 42.059 0.065 0.000 0.932 157 L HN 0.239 nan 8.230 nan 0.000 0.447 158 Q N 0.820 120.680 119.800 0.101 0.000 2.105 158 Q HA -0.389 3.951 4.340 0.000 0.000 0.217 158 Q C 2.178 178.241 176.000 0.105 0.000 1.029 158 Q CA 2.749 58.598 55.803 0.077 0.000 0.899 158 Q CB -0.239 28.537 28.738 0.063 0.000 1.000 158 Q HN 0.417 nan 8.270 nan 0.000 0.414 159 K N -0.281 120.219 120.400 0.167 0.000 2.057 159 K HA -0.143 4.178 4.320 0.000 0.000 0.207 159 K C 2.068 178.811 176.600 0.238 0.000 1.049 159 K CA 1.531 57.907 56.287 0.148 0.000 0.931 159 K CB -0.022 32.562 32.500 0.141 0.000 0.714 159 K HN 0.134 nan 8.250 nan 0.000 0.440 160 V N 1.900 122.013 119.914 0.332 0.000 2.231 160 V HA -0.300 3.820 4.120 0.000 0.000 0.248 160 V C 2.422 178.606 176.094 0.150 0.000 1.054 160 V CA 1.939 64.451 62.300 0.353 0.000 1.015 160 V CB -0.583 31.519 31.823 0.464 0.000 0.638 160 V HN 0.309 nan 8.190 nan 0.000 0.444 161 L N -0.102 121.159 121.223 0.063 0.000 2.141 161 L HA -0.146 4.194 4.340 0.000 0.000 0.209 161 L C 2.194 179.026 176.870 -0.064 0.000 1.094 161 L CA 1.350 56.147 54.840 -0.072 0.000 0.763 161 L CB -0.697 41.282 42.059 -0.132 0.000 0.908 161 L HN 0.319 nan 8.230 nan 0.000 0.437 162 D N 0.042 120.438 120.400 -0.006 0.000 2.348 162 D HA -0.069 4.571 4.640 0.000 0.000 0.216 162 D C 2.090 178.388 176.300 -0.003 0.000 0.970 162 D CA 1.034 55.027 54.000 -0.012 0.000 0.889 162 D CB 0.155 40.957 40.800 0.004 0.000 0.912 162 D HN 0.297 nan 8.370 nan 0.000 0.524 163 A N 0.167 123.008 122.820 0.036 0.000 2.016 163 A HA 0.006 4.326 4.320 0.000 0.000 0.217 163 A C 2.163 179.721 177.584 -0.043 0.000 1.162 163 A CA 0.290 52.359 52.037 0.054 0.000 0.662 163 A CB -0.398 18.744 19.000 0.236 0.000 0.812 163 A HN 0.196 nan 8.150 nan 0.000 0.450 164 L N -0.029 121.119 121.223 -0.126 0.000 2.191 164 L HA -0.250 4.090 4.340 0.000 0.000 0.212 164 L C 2.742 179.537 176.870 -0.125 0.000 1.103 164 L CA 1.528 56.244 54.840 -0.207 0.000 0.769 164 L CB -0.702 41.183 42.059 -0.290 0.000 0.908 164 L HN 0.607 nan 8.230 nan 0.000 0.438 165 Q N 0.636 120.385 119.800 -0.086 0.000 2.297 165 Q HA -0.155 4.186 4.340 0.000 0.000 0.208 165 Q C 1.865 177.837 176.000 -0.047 0.000 0.981 165 Q CA 1.769 57.535 55.803 -0.061 0.000 0.876 165 Q CB -0.683 28.027 28.738 -0.047 0.000 0.921 165 Q HN 0.376 nan 8.270 nan 0.000 0.446 166 A N 0.778 123.573 122.820 -0.042 0.000 2.238 166 A HA 0.338 4.658 4.320 0.000 0.000 0.210 166 A C 1.144 178.712 177.584 -0.027 0.000 1.179 166 A CA 0.360 52.382 52.037 -0.025 0.000 0.827 166 A CB -0.142 18.853 19.000 -0.008 0.000 0.856 166 A HN 0.577 nan 8.150 nan 0.000 0.488 167 I N -4.445 116.098 120.570 -0.045 0.000 2.900 167 I HA 0.468 4.638 4.170 0.000 0.000 0.331 167 I C 0.653 176.741 176.117 -0.048 0.000 1.427 167 I CA -0.471 60.804 61.300 -0.040 0.000 0.836 167 I CB 0.741 38.720 38.000 -0.036 0.000 2.115 167 I HN -0.108 nan 8.210 nan 0.000 0.578 168 K N 1.780 122.156 120.400 -0.041 0.000 2.155 168 K HA 0.081 4.401 4.320 0.000 0.000 0.203 168 K C 0.754 177.341 176.600 -0.022 0.000 1.052 168 K CA 1.871 58.135 56.287 -0.038 0.000 0.948 168 K CB -0.020 32.460 32.500 -0.034 0.000 0.728 168 K HN 0.701 nan 8.250 nan 0.000 0.448 169 T N -1.749 112.793 114.554 -0.020 0.000 2.940 169 T HA 0.305 4.655 4.350 0.000 0.000 0.288 169 T C -0.545 174.142 174.700 -0.023 0.000 1.033 169 T CA -1.095 60.995 62.100 -0.016 0.000 1.033 169 T CB 1.454 70.313 68.868 -0.015 0.000 1.079 169 T HN 0.054 nan 8.240 nan 0.000 0.496 170 K N 0.358 120.742 120.400 -0.027 0.000 2.504 170 K HA 0.230 4.550 4.320 0.000 0.000 0.278 170 K C 1.408 177.985 176.600 -0.038 0.000 1.025 170 K CA 1.558 57.820 56.287 -0.043 0.000 1.093 170 K CB -0.608 31.862 32.500 -0.049 0.000 0.873 170 K HN 1.123 nan 8.250 nan 0.000 0.483 171 G N 3.252 112.026 108.800 -0.044 0.000 2.234 171 G HA2 -0.241 3.719 3.960 0.000 0.000 0.235 171 G HA3 -0.241 3.719 3.960 0.000 0.000 0.235 171 G C -0.266 174.619 174.900 -0.024 0.000 0.997 171 G CA -0.042 45.038 45.100 -0.034 0.000 0.623 171 G HN 0.592 nan 8.290 nan 0.000 0.514 172 K N 1.206 121.592 120.400 -0.023 0.000 2.237 172 K HA 0.549 4.869 4.320 0.000 0.000 0.270 172 K C 0.684 177.277 176.600 -0.012 0.000 1.015 172 K CA -0.047 56.231 56.287 -0.016 0.000 0.949 172 K CB 0.731 33.221 32.500 -0.017 0.000 0.976 172 K HN 0.652 nan 8.250 nan 0.000 0.472 173 R N -0.257 120.241 120.500 -0.004 0.000 2.799 173 R HA 0.803 5.143 4.340 0.000 0.000 0.270 173 R C -1.728 174.579 176.300 0.012 0.000 1.010 173 R CA -1.075 55.029 56.100 0.005 0.000 0.916 173 R CB 1.852 32.156 30.300 0.007 0.000 1.228 173 R HN 0.578 nan 8.270 nan 0.000 0.469 174 A N 1.412 124.248 122.820 0.026 0.000 2.594 174 A HA 0.651 4.972 4.320 0.000 0.000 0.295 174 A C -2.882 174.736 177.584 0.056 0.000 1.071 174 A CA -1.754 50.304 52.037 0.034 0.000 0.685 174 A CB 1.915 20.937 19.000 0.037 0.000 1.285 174 A HN 0.555 nan 8.150 nan 0.000 0.405 175 P HA 0.296 nan 4.420 nan 0.000 0.265 175 P C -1.053 176.305 177.300 0.097 0.000 1.193 175 P CA 0.651 63.782 63.100 0.051 0.000 0.765 175 P CB -0.002 31.708 31.700 0.018 0.000 0.823 176 F N 3.505 123.414 119.950 -0.068 0.000 2.610 176 F HA 0.367 4.894 4.527 0.000 0.000 0.355 176 F C -0.306 175.446 175.800 -0.081 0.000 1.140 176 F CA -0.038 57.913 58.000 -0.080 0.000 1.037 176 F CB 0.985 39.905 39.000 -0.133 0.000 1.287 176 F HN 0.245 nan 8.300 nan 0.000 0.457 177 T N 1.161 115.623 114.554 -0.153 0.000 2.930 177 T HA 0.337 4.687 4.350 0.000 0.000 0.290 177 T C 0.044 174.736 174.700 -0.013 0.000 1.052 177 T CA -1.023 61.055 62.100 -0.037 0.000 1.017 177 T CB 1.615 70.469 68.868 -0.023 0.000 1.137 177 T HN 0.744 nan 8.240 nan 0.000 0.511 178 N N 0.262 119.012 118.700 0.083 0.000 2.641 178 N HA -0.196 4.544 4.740 0.000 0.000 0.267 178 N C -1.383 174.269 175.510 0.235 0.000 1.087 178 N CA 0.023 53.147 53.050 0.123 0.000 0.731 178 N CB -0.919 37.605 38.487 0.062 0.000 0.886 178 N HN 0.709 nan 8.380 nan 0.000 0.547 179 F N 1.870 121.921 119.950 0.168 0.000 2.605 179 F HA 0.306 4.833 4.527 0.000 0.000 0.320 179 F C -1.363 174.674 175.800 0.394 0.000 1.159 179 F CA -0.962 57.202 58.000 0.273 0.000 0.999 179 F CB 1.357 40.583 39.000 0.377 0.000 1.258 179 F HN 0.040 nan 8.300 nan 0.000 0.464 180 D N 8.402 128.599 120.400 -0.339 0.000 2.443 180 D HA 0.353 4.993 4.640 0.000 0.000 0.221 180 D C -1.943 174.092 176.300 -0.443 0.000 1.097 180 D CA -2.574 51.337 54.000 -0.148 0.000 0.865 180 D CB 1.875 42.642 40.800 -0.056 0.000 1.034 180 D HN 0.271 nan 8.370 nan 0.000 0.511 181 P HA -0.118 nan 4.420 nan 0.000 0.226 181 P C 1.251 178.559 177.300 0.013 0.000 1.153 181 P CA 0.492 63.566 63.100 -0.044 0.000 0.777 181 P CB 0.090 31.803 31.700 0.023 0.000 0.794 182 S N 0.203 116.047 115.700 0.240 0.000 2.440 182 S HA -0.173 4.297 4.470 0.000 0.000 0.238 182 S C 1.897 176.497 174.600 -0.001 0.000 1.010 182 S CA 1.981 60.251 58.200 0.117 0.000 0.972 182 S CB -2.096 61.072 63.200 -0.053 0.000 0.774 182 S HN 0.363 nan 8.310 nan 0.000 0.501 183 T N 0.328 114.844 114.554 -0.063 0.000 2.977 183 T HA 0.086 4.436 4.350 0.000 0.000 0.271 183 T C 1.576 176.285 174.700 0.015 0.000 1.105 183 T CA 1.046 63.113 62.100 -0.054 0.000 1.116 183 T CB -0.688 68.105 68.868 -0.125 0.000 0.878 183 T HN 0.484 nan 8.240 nan 0.000 0.509 184 L N -0.114 121.125 121.223 0.027 0.000 2.446 184 L HA 0.361 4.701 4.340 0.000 0.000 0.219 184 L C 1.017 177.931 176.870 0.073 0.000 1.116 184 L CA -0.070 54.819 54.840 0.081 0.000 0.844 184 L CB -0.291 41.797 42.059 0.050 0.000 0.970 184 L HN 0.255 nan 8.230 nan 0.000 0.457 185 L N 0.943 122.193 121.223 0.045 0.000 2.464 185 L HA 0.188 4.528 4.340 0.000 0.000 0.264 185 L C -1.722 175.176 176.870 0.047 0.000 1.199 185 L CA -1.784 53.084 54.840 0.046 0.000 0.818 185 L CB -0.179 41.896 42.059 0.027 0.000 1.102 185 L HN -0.112 nan 8.230 nan 0.000 0.473 186 P HA 0.058 nan 4.420 nan 0.000 0.273 186 P C 0.319 177.634 177.300 0.026 0.000 1.250 186 P CA -0.451 62.675 63.100 0.043 0.000 0.793 186 P CB 0.659 32.385 31.700 0.043 0.000 1.011 187 S N -0.755 114.959 115.700 0.023 0.000 2.402 187 S HA -0.058 4.412 4.470 0.000 0.000 0.229 187 S C 1.126 175.729 174.600 0.005 0.000 1.021 187 S CA 0.639 58.846 58.200 0.012 0.000 0.974 187 S CB -0.706 62.502 63.200 0.014 0.000 0.800 187 S HN 0.606 nan 8.310 nan 0.000 0.484 188 S N 0.622 116.326 115.700 0.006 0.000 2.480 188 S HA 0.536 5.006 4.470 0.000 0.000 0.286 188 S C -0.042 174.561 174.600 0.005 0.000 1.180 188 S CA -0.933 57.267 58.200 0.001 0.000 1.075 188 S CB 0.640 63.834 63.200 -0.009 0.000 0.996 188 S HN 0.417 nan 8.310 nan 0.000 0.487 189 L N 3.550 124.785 121.223 0.019 0.000 2.978 189 L HA 0.351 4.691 4.340 0.000 0.000 0.239 189 L C -0.083 176.859 176.870 0.119 0.000 1.293 189 L CA -0.504 54.368 54.840 0.055 0.000 1.085 189 L CB -0.337 41.745 42.059 0.038 0.000 1.432 189 L HN 0.546 nan 8.230 nan 0.000 0.512 190 D N 1.810 122.217 120.400 0.012 0.000 2.423 190 D HA 0.280 4.920 4.640 0.000 0.000 0.238 190 D C -0.230 176.016 176.300 -0.090 0.000 1.142 190 D CA 0.744 54.690 54.000 -0.089 0.000 0.884 190 D CB 0.903 41.574 40.800 -0.215 0.000 1.199 190 D HN 0.096 nan 8.370 nan 0.000 0.438 191 F N -1.351 118.417 119.950 -0.302 0.000 2.686 191 F HA 0.594 5.122 4.527 0.000 0.000 0.311 191 F C -1.287 174.303 175.800 -0.350 0.000 1.128 191 F CA -1.370 56.450 58.000 -0.300 0.000 0.946 191 F CB 0.983 39.925 39.000 -0.097 0.000 1.336 191 F HN 0.149 nan 8.300 nan 0.000 0.457 192 W N 0.384 121.818 121.300 0.223 0.000 2.497 192 W HA 0.669 5.329 4.660 0.000 0.000 0.359 192 W C -0.608 176.156 176.519 0.409 0.000 1.131 192 W CA -0.774 56.685 57.345 0.189 0.000 1.280 192 W CB 1.938 31.471 29.460 0.123 0.000 1.319 192 W HN 0.724 nan 8.180 nan 0.000 0.626 193 T N 1.488 116.389 114.554 0.579 0.000 3.041 193 T HA 0.531 4.881 4.350 0.000 0.000 0.321 193 T C -1.800 173.163 174.700 0.438 0.000 1.184 193 T CA -0.320 62.058 62.100 0.463 0.000 1.050 193 T CB 1.010 70.079 68.868 0.335 0.000 1.159 193 T HN 0.329 nan 8.240 nan 0.000 0.469 194 Y N 2.175 122.612 120.300 0.228 0.000 2.638 194 Y HA 0.825 5.375 4.550 0.000 0.000 0.335 194 Y C -3.192 172.840 175.900 0.221 0.000 1.155 194 Y CA -2.789 55.421 58.100 0.183 0.000 1.046 194 Y CB 0.603 39.157 38.460 0.158 0.000 1.303 194 Y HN 0.377 nan 8.280 nan 0.000 0.460 195 P HA 0.478 nan 4.420 nan 0.000 0.282 195 P C -0.362 176.968 177.300 0.050 0.000 1.262 195 P CA 0.493 63.614 63.100 0.036 0.000 0.773 195 P CB 1.554 33.317 31.700 0.105 0.000 0.879 196 G N 1.662 110.487 108.800 0.042 0.000 2.846 196 G HA2 0.652 4.612 3.960 0.000 0.000 0.299 196 G HA3 0.652 4.612 3.960 0.000 0.000 0.299 196 G C -1.170 173.887 174.900 0.262 0.000 1.242 196 G CA -0.488 44.748 45.100 0.227 0.000 0.800 196 G HN 0.626 nan 8.290 nan 0.000 0.538 197 S N -1.257 114.688 115.700 0.408 0.000 2.667 197 S HA 0.701 5.171 4.470 0.000 0.000 0.292 197 S C -0.266 174.539 174.600 0.341 0.000 1.126 197 S CA -0.760 57.598 58.200 0.264 0.000 0.881 197 S CB 1.258 64.561 63.200 0.171 0.000 1.132 197 S HN 0.689 nan 8.310 nan 0.000 0.492 198 L N 1.751 123.058 121.223 0.139 0.000 2.573 198 L HA 0.080 4.420 4.340 0.000 0.000 0.290 198 L C 1.824 178.724 176.870 0.050 0.000 1.247 198 L CA 0.415 55.285 54.840 0.050 0.000 0.876 198 L CB 0.203 42.162 42.059 -0.166 0.000 1.123 198 L HN 1.101 nan 8.230 nan 0.000 0.505 199 T N -2.082 112.534 114.554 0.102 0.000 3.144 199 T HA 0.128 4.479 4.350 0.000 0.000 0.249 199 T C 0.057 174.843 174.700 0.143 0.000 1.089 199 T CA -0.021 62.162 62.100 0.138 0.000 0.989 199 T CB -0.424 68.552 68.868 0.179 0.000 0.992 199 T HN 0.828 nan 8.240 nan 0.000 0.540 200 H N -2.921 116.054 119.070 -0.158 0.000 2.990 200 H HA 0.667 5.223 4.556 0.000 0.000 0.336 200 H C -3.559 171.034 175.328 -1.225 0.000 1.306 200 H CA -2.666 52.867 56.048 -0.858 0.000 1.118 200 H CB -0.122 29.213 29.762 -0.712 0.000 1.856 200 H HN -0.227 nan 8.280 nan 0.000 0.538 201 P HA 0.004 nan 4.420 nan 0.000 0.262 201 P C -1.871 174.779 177.300 -1.085 0.000 1.182 201 P CA -0.710 61.236 63.100 -1.923 0.000 0.761 201 P CB 0.431 30.256 31.700 -3.126 0.000 0.795 202 P HA 0.092 nan 4.420 nan 0.000 0.253 202 P C 0.288 177.065 177.300 -0.871 0.000 1.260 202 P CA 0.167 62.654 63.100 -1.021 0.000 0.800 202 P CB -0.002 31.070 31.700 -1.045 0.000 1.162 203 L N -3.465 117.340 121.223 -0.696 0.000 4.179 203 L HA -0.246 4.094 4.340 0.000 0.000 0.418 203 L C -0.127 176.652 176.870 -0.152 0.000 1.168 203 L CA 0.116 54.733 54.840 -0.373 0.000 0.972 203 L CB -2.752 39.126 42.059 -0.303 0.000 2.005 203 L HN 0.045 nan 8.230 nan 0.000 0.935 204 Y N 1.354 121.577 120.300 -0.128 0.000 2.895 204 Y HA -0.059 4.491 4.550 0.000 0.000 0.334 204 Y C 1.631 177.514 175.900 -0.027 0.000 1.261 204 Y CA 0.081 58.140 58.100 -0.068 0.000 1.560 204 Y CB 0.064 38.476 38.460 -0.081 0.000 1.253 204 Y HN 0.152 nan 8.280 nan 0.000 0.582 205 E N 1.444 121.752 120.200 0.180 0.000 2.515 205 E HA 0.053 4.403 4.350 0.000 0.000 0.315 205 E C 0.359 177.009 176.600 0.084 0.000 1.523 205 E CA 0.248 56.721 56.400 0.121 0.000 1.704 205 E CB -0.195 29.569 29.700 0.106 0.000 1.395 205 E HN 0.584 nan 8.360 nan 0.000 0.490 206 S N -1.264 114.479 115.700 0.072 0.000 2.701 206 S HA 0.151 4.621 4.470 0.000 0.000 0.242 206 S C 0.329 174.931 174.600 0.004 0.000 1.025 206 S CA -0.498 57.717 58.200 0.026 0.000 1.016 206 S CB 0.510 63.702 63.200 -0.015 0.000 0.977 206 S HN 0.022 nan 8.310 nan 0.000 0.546 207 V N 2.476 122.361 119.914 -0.049 0.000 2.398 207 V HA 0.454 4.575 4.120 0.000 0.000 0.286 207 V C -0.111 175.833 176.094 -0.250 0.000 1.026 207 V CA -0.425 61.731 62.300 -0.240 0.000 0.868 207 V CB 1.400 32.907 31.823 -0.527 0.000 0.982 207 V HN 0.342 nan 8.190 nan 0.000 0.443 208 T N 4.791 119.217 114.554 -0.212 0.000 2.727 208 T HA 0.285 4.635 4.350 0.000 0.000 0.298 208 T C -0.428 174.116 174.700 -0.261 0.000 0.942 208 T CA -0.052 61.972 62.100 -0.126 0.000 0.997 208 T CB 0.044 68.964 68.868 0.086 0.000 0.917 208 T HN 0.562 nan 8.240 nan 0.000 0.487 209 W N 3.553 124.693 121.300 -0.267 0.000 2.261 209 W HA 0.467 5.127 4.660 0.000 0.000 0.323 209 W C 0.048 176.514 176.519 -0.089 0.000 1.243 209 W CA -0.908 56.299 57.345 -0.231 0.000 1.210 209 W CB 0.616 29.832 29.460 -0.406 0.000 1.149 209 W HN 0.339 nan 8.180 nan 0.000 0.562 210 I N 6.374 127.060 120.570 0.194 0.000 2.464 210 I HA 0.173 4.344 4.170 0.000 0.000 0.277 210 I C -0.663 175.598 176.117 0.240 0.000 1.040 210 I CA -0.918 60.457 61.300 0.126 0.000 1.153 210 I CB 0.251 38.174 38.000 -0.128 0.000 1.274 210 I HN 0.197 nan 8.210 nan 0.000 0.469 211 I N 4.720 125.502 120.570 0.354 0.000 2.291 211 I HA 0.194 4.364 4.170 0.000 0.000 0.290 211 I C 0.649 176.977 176.117 0.352 0.000 1.050 211 I CA -0.374 61.123 61.300 0.330 0.000 1.245 211 I CB 0.782 38.980 38.000 0.330 0.000 1.405 211 I HN 0.421 nan 8.210 nan 0.000 0.478 212 C N 6.861 126.289 119.300 0.214 0.000 2.523 212 C HA -0.025 4.435 4.460 0.000 0.000 0.406 212 C C 2.095 177.115 174.990 0.049 0.000 1.449 212 C CA -0.285 58.797 59.018 0.107 0.000 1.588 212 C CB -0.463 27.328 27.740 0.084 0.000 2.514 212 C HN 0.751 nan 8.230 nan 0.000 0.606 213 K N 1.487 121.714 120.400 -0.289 0.000 2.209 213 K HA -0.073 4.247 4.320 0.000 0.000 0.204 213 K C 0.570 177.134 176.600 -0.061 0.000 1.048 213 K CA 0.975 56.968 56.287 -0.490 0.000 0.940 213 K CB 0.160 32.175 32.500 -0.808 0.000 0.729 213 K HN 0.709 nan 8.250 nan 0.000 0.451 214 E N 1.631 121.811 120.200 -0.033 0.000 2.175 214 E HA 0.107 4.457 4.350 0.000 0.000 0.278 214 E C -0.372 176.246 176.600 0.031 0.000 0.969 214 E CA -0.212 56.196 56.400 0.013 0.000 0.796 214 E CB 1.890 31.594 29.700 0.007 0.000 1.104 214 E HN 0.117 nan 8.360 nan 0.000 0.395 215 S N 2.865 118.587 115.700 0.038 0.000 2.681 215 S HA 0.666 5.136 4.470 0.000 0.000 0.270 215 S C 0.497 175.149 174.600 0.085 0.000 1.209 215 S CA -0.784 57.436 58.200 0.033 0.000 0.988 215 S CB 0.773 64.003 63.200 0.049 0.000 1.006 215 S HN 0.530 nan 8.310 nan 0.000 0.558 216 I N -1.592 119.047 120.570 0.115 0.000 3.002 216 I HA 0.754 4.925 4.170 0.000 0.000 0.310 216 I C -0.173 176.035 176.117 0.152 0.000 1.087 216 I CA -1.080 60.297 61.300 0.129 0.000 1.017 216 I CB 2.137 40.221 38.000 0.139 0.000 1.226 216 I HN 0.798 nan 8.210 nan 0.000 0.443 217 S N 2.583 118.362 115.700 0.132 0.000 2.713 217 S HA 0.849 5.319 4.470 0.000 0.000 0.283 217 S C -0.553 174.117 174.600 0.117 0.000 1.161 217 S CA -0.505 57.770 58.200 0.124 0.000 0.999 217 S CB 1.926 65.182 63.200 0.093 0.000 1.039 217 S HN 1.019 nan 8.310 nan 0.000 0.548 218 V N 0.565 120.533 119.914 0.091 0.000 3.177 218 V HA 0.640 4.760 4.120 0.000 0.000 0.287 218 V C -0.567 175.537 176.094 0.017 0.000 1.465 218 V CA 0.049 62.374 62.300 0.043 0.000 1.020 218 V CB 1.963 33.825 31.823 0.065 0.000 1.152 218 V HN 1.509 nan 8.190 nan 0.000 0.448 219 S N 2.370 118.048 115.700 -0.036 0.000 2.767 219 S HA 0.551 5.021 4.470 0.000 0.000 0.300 219 S C 1.138 175.701 174.600 -0.061 0.000 1.123 219 S CA 0.155 58.334 58.200 -0.036 0.000 0.992 219 S CB 1.631 64.805 63.200 -0.044 0.000 1.138 219 S HN 1.449 nan 8.310 nan 0.000 0.550 220 S N 0.609 116.282 115.700 -0.046 0.000 2.383 220 S HA -0.071 4.399 4.470 0.000 0.000 0.227 220 S C 1.349 175.894 174.600 -0.091 0.000 1.026 220 S CA 1.143 59.314 58.200 -0.049 0.000 0.981 220 S CB -0.733 62.451 63.200 -0.027 0.000 0.818 220 S HN 0.783 nan 8.310 nan 0.000 0.472 221 E N 1.725 121.864 120.200 -0.101 0.000 2.112 221 E HA -0.003 4.347 4.350 0.000 0.000 0.190 221 E C 2.280 178.757 176.600 -0.206 0.000 0.979 221 E CA 0.755 57.080 56.400 -0.125 0.000 0.814 221 E CB -0.344 29.298 29.700 -0.096 0.000 0.762 221 E HN 0.575 nan 8.360 nan 0.000 0.460 222 Q N 0.230 119.887 119.800 -0.239 0.000 2.061 222 Q HA -0.166 4.174 4.340 0.000 0.000 0.204 222 Q C 2.212 177.825 176.000 -0.645 0.000 0.984 222 Q CA 1.234 56.799 55.803 -0.398 0.000 0.846 222 Q CB -0.248 28.292 28.738 -0.330 0.000 0.902 222 Q HN 0.306 nan 8.270 nan 0.000 0.421 223 L N 0.085 121.032 121.223 -0.461 0.000 2.042 223 L HA -0.218 4.122 4.340 0.000 0.000 0.210 223 L C 2.540 179.199 176.870 -0.352 0.000 1.076 223 L CA 1.034 55.631 54.840 -0.406 0.000 0.749 223 L CB -0.707 41.299 42.059 -0.088 0.000 0.893 223 L HN 0.221 nan 8.230 nan 0.000 0.432 224 A N -0.710 121.968 122.820 -0.237 0.000 1.986 224 A HA -0.277 4.043 4.320 0.000 0.000 0.220 224 A C 2.259 179.710 177.584 -0.221 0.000 1.171 224 A CA 1.743 53.676 52.037 -0.172 0.000 0.640 224 A CB -0.472 18.460 19.000 -0.113 0.000 0.811 224 A HN 0.510 nan 8.150 nan 0.000 0.451 225 Q N -1.765 117.839 119.800 -0.327 0.000 2.119 225 Q HA -0.114 4.226 4.340 0.000 0.000 0.201 225 Q C 1.745 177.552 176.000 -0.321 0.000 0.972 225 Q CA 1.194 56.808 55.803 -0.314 0.000 0.847 225 Q CB -0.196 28.317 28.738 -0.374 0.000 0.903 225 Q HN 0.700 nan 8.270 nan 0.000 0.433 226 F N 0.791 120.404 119.950 -0.562 0.000 2.134 226 F HA -0.149 4.378 4.527 0.000 0.000 0.299 226 F C 2.116 177.461 175.800 -0.759 0.000 1.097 226 F CA 1.207 58.619 58.000 -0.979 0.000 1.264 226 F CB -0.440 37.395 39.000 -1.943 0.000 1.001 226 F HN 0.009 nan 8.300 nan 0.000 0.479 227 R N -0.606 119.697 120.500 -0.327 0.000 2.316 227 R HA 0.001 4.341 4.340 0.000 0.000 0.202 227 R C 1.853 178.182 176.300 0.048 0.000 1.029 227 R CA 0.884 56.994 56.100 0.017 0.000 1.018 227 R CB -0.453 29.903 30.300 0.092 0.000 0.888 227 R HN 0.130 nan 8.270 nan 0.000 0.471 228 S N 0.685 116.367 115.700 -0.030 0.000 2.528 228 S HA 0.121 4.591 4.470 0.000 0.000 0.219 228 S C 0.806 175.407 174.600 0.002 0.000 0.985 228 S CA -0.080 58.111 58.200 -0.016 0.000 0.914 228 S CB 0.126 63.291 63.200 -0.058 0.000 0.776 228 S HN 0.178 nan 8.310 nan 0.000 0.526 229 L N 2.173 123.406 121.223 0.017 0.000 2.529 229 L HA 0.071 4.411 4.340 0.000 0.000 0.287 229 L C -0.270 176.644 176.870 0.072 0.000 1.241 229 L CA 0.318 55.184 54.840 0.042 0.000 0.857 229 L CB 0.203 42.330 42.059 0.113 0.000 1.113 229 L HN 0.185 nan 8.230 nan 0.000 0.504 230 L N 2.333 123.580 121.223 0.041 0.000 2.296 230 L HA 0.212 4.552 4.340 0.000 0.000 0.286 230 L C 1.087 177.973 176.870 0.027 0.000 1.023 230 L CA -0.323 54.539 54.840 0.035 0.000 0.812 230 L CB 1.795 43.862 42.059 0.014 0.000 1.223 230 L HN 0.751 nan 8.230 nan 0.000 0.421 231 S N 0.782 116.498 115.700 0.027 0.000 2.561 231 S HA -0.028 4.442 4.470 0.000 0.000 0.225 231 S C 0.607 175.196 174.600 -0.020 0.000 0.977 231 S CA -0.268 57.932 58.200 0.000 0.000 0.926 231 S CB -0.481 62.720 63.200 0.002 0.000 0.769 231 S HN 0.789 nan 8.310 nan 0.000 0.533 232 N N 1.712 120.405 118.700 -0.011 0.000 2.482 232 N HA 0.379 5.119 4.740 0.000 0.000 0.279 232 N C 0.080 175.579 175.510 -0.018 0.000 1.182 232 N CA -0.506 52.534 53.050 -0.016 0.000 0.969 232 N CB 1.652 40.134 38.487 -0.008 0.000 1.201 232 N HN 0.139 nan 8.380 nan 0.000 0.523 233 V N -2.267 117.635 119.914 -0.020 0.000 2.924 233 V HA 0.187 4.307 4.120 0.000 0.000 0.305 233 V C 0.670 176.756 176.094 -0.014 0.000 1.073 233 V CA -0.826 61.462 62.300 -0.019 0.000 1.098 233 V CB 0.028 31.840 31.823 -0.020 0.000 1.000 233 V HN 0.808 nan 8.190 nan 0.000 0.484 234 E N 1.797 121.989 120.200 -0.013 0.000 2.585 234 E HA 0.325 4.675 4.350 0.000 0.000 0.252 234 E C 1.213 177.807 176.600 -0.009 0.000 0.981 234 E CA 1.171 57.565 56.400 -0.011 0.000 0.943 234 E CB -0.090 29.603 29.700 -0.011 0.000 0.923 234 E HN 1.342 nan 8.360 nan 0.000 0.486 235 G N 4.139 112.935 108.800 -0.007 0.000 2.307 235 G HA2 -0.191 3.769 3.960 0.000 0.000 0.210 235 G HA3 -0.191 3.769 3.960 0.000 0.000 0.210 235 G C -0.044 174.853 174.900 -0.005 0.000 1.005 235 G CA -0.021 45.075 45.100 -0.006 0.000 0.634 235 G HN 0.597 nan 8.290 nan 0.000 0.496 236 D N 0.772 121.168 120.400 -0.006 0.000 2.383 236 D HA 0.408 5.048 4.640 0.000 0.000 0.248 236 D C 0.592 176.891 176.300 -0.002 0.000 1.170 236 D CA -0.476 53.522 54.000 -0.004 0.000 0.977 236 D CB 0.321 41.117 40.800 -0.006 0.000 1.120 236 D HN 0.150 nan 8.370 nan 0.000 0.481 237 N N -0.206 118.495 118.700 0.001 0.000 2.454 237 N HA 0.116 4.856 4.740 0.000 0.000 0.254 237 N C -0.958 174.555 175.510 0.005 0.000 1.228 237 N CA -0.224 52.829 53.050 0.004 0.000 0.900 237 N CB 0.481 38.971 38.487 0.006 0.000 1.089 237 N HN 0.353 nan 8.380 nan 0.000 0.449 238 A N 2.974 125.798 122.820 0.007 0.000 2.522 238 A HA 0.268 4.588 4.320 0.000 0.000 0.256 238 A C -0.291 177.304 177.584 0.017 0.000 1.086 238 A CA -0.199 51.844 52.037 0.010 0.000 0.763 238 A CB -0.028 18.977 19.000 0.008 0.000 1.024 238 A HN 0.428 nan 8.150 nan 0.000 0.502 239 V N 6.608 126.535 119.914 0.021 0.000 2.325 239 V HA 0.301 4.421 4.120 0.000 0.000 0.280 239 V C -2.423 173.699 176.094 0.046 0.000 1.016 239 V CA -1.459 60.860 62.300 0.031 0.000 0.818 239 V CB 1.380 33.216 31.823 0.022 0.000 1.019 239 V HN 0.768 nan 8.190 nan 0.000 0.434 240 P HA 0.324 nan 4.420 nan 0.000 0.278 240 P C -0.126 177.252 177.300 0.130 0.000 1.238 240 P CA -0.429 62.727 63.100 0.093 0.000 0.794 240 P CB 0.549 32.305 31.700 0.093 0.000 0.955 241 M N 2.490 122.209 119.600 0.197 0.000 3.011 241 M HA 0.096 4.576 4.480 0.000 0.000 0.292 241 M C 1.132 177.693 176.300 0.434 0.000 1.440 241 M CA 0.474 55.931 55.300 0.261 0.000 1.552 241 M CB -0.334 32.519 32.600 0.423 0.000 1.187 241 M HN 0.430 nan 8.290 nan 0.000 0.520 242 Q N 1.130 121.101 119.800 0.284 0.000 2.224 242 Q HA -0.090 4.250 4.340 0.000 0.000 0.203 242 Q C -0.190 176.110 176.000 0.500 0.000 0.970 242 Q CA 1.190 57.231 55.803 0.396 0.000 0.865 242 Q CB 0.194 29.135 28.738 0.339 0.000 0.922 242 Q HN 0.832 nan 8.270 nan 0.000 0.445 243 H N -3.545 115.565 119.070 0.067 0.000 3.024 243 H HA 0.326 4.882 4.556 0.000 0.000 0.324 243 H C -1.136 173.782 175.328 -0.683 0.000 1.347 243 H CA -0.958 54.925 56.048 -0.275 0.000 1.182 243 H CB 0.360 30.050 29.762 -0.119 0.000 1.889 243 H HN -0.021 nan 8.280 nan 0.000 0.528 244 N N 0.255 118.436 118.700 -0.866 0.000 2.423 244 N HA 0.081 4.822 4.740 0.000 0.000 0.262 244 N C -1.670 173.434 175.510 -0.677 0.000 1.467 244 N CA -0.548 51.560 53.050 -1.569 0.000 0.847 244 N CB -0.961 36.755 38.487 -1.286 0.000 1.394 244 N HN 0.857 nan 8.380 nan 0.000 0.495 245 N N -0.458 118.104 118.700 -0.230 0.000 2.405 245 N HA 0.361 5.101 4.740 0.000 0.000 0.299 245 N C -0.609 174.983 175.510 0.136 0.000 1.075 245 N CA -0.981 52.093 53.050 0.040 0.000 0.884 245 N CB 2.017 40.516 38.487 0.019 0.000 1.194 245 N HN 0.186 nan 8.380 nan 0.000 0.491 246 R N 1.561 122.147 120.500 0.143 0.000 2.428 246 R HA 0.438 4.778 4.340 0.000 0.000 0.294 246 R C -2.527 173.752 176.300 -0.035 0.000 1.000 246 R CA -1.766 54.381 56.100 0.079 0.000 0.960 246 R CB 0.745 31.154 30.300 0.181 0.000 1.076 246 R HN 0.437 nan 8.270 nan 0.000 0.475 247 P HA -0.016 nan 4.420 nan 0.000 0.269 247 P C -0.610 176.630 177.300 -0.099 0.000 1.217 247 P CA -0.037 63.011 63.100 -0.086 0.000 0.783 247 P CB 0.455 32.100 31.700 -0.092 0.000 0.898 248 T N 0.017 114.506 114.554 -0.108 0.000 2.900 248 T HA 0.187 4.537 4.350 0.000 0.000 0.307 248 T C 0.012 174.651 174.700 -0.102 0.000 1.065 248 T CA -0.507 61.512 62.100 -0.135 0.000 1.105 248 T CB 0.182 68.965 68.868 -0.142 0.000 0.979 248 T HN 0.250 nan 8.240 nan 0.000 0.544 249 Q N 0.900 120.638 119.800 -0.103 0.000 2.399 249 Q HA 0.462 4.802 4.340 0.000 0.000 0.276 249 Q C -2.734 173.231 176.000 -0.058 0.000 1.098 249 Q CA -2.515 53.252 55.803 -0.060 0.000 0.827 249 Q CB 1.064 29.784 28.738 -0.029 0.000 1.386 249 Q HN 0.508 nan 8.270 nan 0.000 0.443 250 P HA 0.078 nan 4.420 nan 0.000 0.262 250 P C 0.698 177.985 177.300 -0.021 0.000 1.199 250 P CA 0.191 63.274 63.100 -0.028 0.000 0.763 250 P CB 0.435 32.129 31.700 -0.010 0.000 0.790 251 L N 2.734 123.931 121.223 -0.042 0.000 2.189 251 L HA -0.214 4.126 4.340 0.000 0.000 0.214 251 L C 0.851 177.727 176.870 0.010 0.000 1.097 251 L CA 1.082 55.903 54.840 -0.032 0.000 0.764 251 L CB -0.424 41.599 42.059 -0.059 0.000 0.900 251 L HN 0.492 nan 8.230 nan 0.000 0.436 252 K N 0.381 120.785 120.400 0.007 0.000 3.311 252 K HA -0.251 4.069 4.320 0.000 0.000 0.270 252 K C 0.977 177.593 176.600 0.026 0.000 0.927 252 K CA 0.768 57.066 56.287 0.020 0.000 0.706 252 K CB -2.281 30.239 32.500 0.033 0.000 1.418 252 K HN 0.657 nan 8.250 nan 0.000 0.459 253 G N -0.547 108.263 108.800 0.017 0.000 2.184 253 G HA2 -0.391 3.569 3.960 0.000 0.000 0.264 253 G HA3 -0.391 3.569 3.960 0.000 0.000 0.264 253 G C 0.302 175.222 174.900 0.033 0.000 0.975 253 G CA 0.742 45.855 45.100 0.021 0.000 0.642 253 G HN 0.480 nan 8.290 nan 0.000 0.536 254 R N 0.472 120.999 120.500 0.045 0.000 2.641 254 R HA 0.516 4.856 4.340 0.000 0.000 0.269 254 R C -0.023 176.307 176.300 0.050 0.000 1.074 254 R CA 0.491 56.634 56.100 0.071 0.000 1.133 254 R CB 0.467 30.843 30.300 0.127 0.000 1.029 254 R HN 0.164 nan 8.270 nan 0.000 0.488 255 T N 1.338 115.935 114.554 0.071 0.000 2.824 255 T HA 0.266 4.616 4.350 0.000 0.000 0.280 255 T C -0.386 174.373 174.700 0.099 0.000 0.995 255 T CA -0.676 61.460 62.100 0.059 0.000 1.009 255 T CB 1.583 70.485 68.868 0.056 0.000 0.955 255 T HN 0.143 nan 8.240 nan 0.000 0.452 256 V N 4.816 124.768 119.914 0.063 0.000 2.385 256 V HA 0.327 4.447 4.120 0.000 0.000 0.269 256 V C 0.593 176.778 176.094 0.150 0.000 1.043 256 V CA -0.669 61.696 62.300 0.109 0.000 0.906 256 V CB 0.369 32.178 31.823 -0.024 0.000 0.995 256 V HN 0.696 nan 8.190 nan 0.000 0.467 257 R N 3.182 123.798 120.500 0.192 0.000 2.410 257 R HA 0.707 5.047 4.340 0.000 0.000 0.288 257 R C -0.005 176.415 176.300 0.200 0.000 1.051 257 R CA -0.256 55.934 56.100 0.149 0.000 1.021 257 R CB 1.276 31.625 30.300 0.082 0.000 1.032 257 R HN 0.789 nan 8.270 nan 0.000 0.481 258 A N 1.883 124.780 122.820 0.129 0.000 2.304 258 A HA 0.389 4.709 4.320 0.000 0.000 0.323 258 A C 0.178 177.669 177.584 -0.156 0.000 1.195 258 A CA -0.692 51.355 52.037 0.017 0.000 0.826 258 A CB 0.948 20.027 19.000 0.131 0.000 1.184 258 A HN 0.818 nan 8.150 nan 0.000 0.496 259 S N 2.371 117.752 115.700 -0.532 0.000 2.641 259 S HA 0.572 5.043 4.470 0.000 0.000 0.261 259 S C 0.318 174.866 174.600 -0.087 0.000 1.257 259 S CA -0.349 57.572 58.200 -0.466 0.000 0.983 259 S CB 0.092 62.592 63.200 -1.167 0.000 0.990 259 S HN 0.693 nan 8.310 nan 0.000 0.572 260 F N 0.000 119.910 119.950 -0.066 0.000 2.286 260 F HA 0.000 4.527 4.527 0.000 0.000 0.279 260 F CA 0.000 57.947 58.000 -0.089 0.000 1.383 260 F CB 0.000 38.979 39.000 -0.035 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574